----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:36:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.840063495056089 -6.650699150000002 0.000000000000000 b 3.840063495056089 6.650699150000002 0.000000000000000 c -2.560325516522223 0.000000000000000 14.345701032012288 Atomic positions (fractional): *1 Ba 0.75861603037919 0.75861603037919 0.24059712058393 137.327 *2 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 *3 Ba 0.07992831417295 0.40109631871956 0.24024786448553 137.327 *4 Ba 0.83056087513062 0.16943912486938 0.50000000000000 137.327 5 Ba 0.59890368128044 0.92007168582705 0.75975213551447 137.327 6 Ba 0.16943912486938 0.83056087513062 0.50000000000000 137.327 7 Ba 0.92007168582705 0.59890368128044 0.75975213551447 137.327 8 Ba 0.40109631871956 0.07992831417295 0.24024786448553 137.327 9 Ba 0.24138396962081 0.24138396962081 0.75940287941607 137.327 *10 La 0.33336188641278 0.66663811358722 0.00000000000000 138.905 11 La 0.66663811358722 0.33336188641278 0.00000000000000 138.905 *12 S 0.67055751157262 0.03718907507620 0.11155442698954 32.065 *13 S 0.45640013290909 0.78925266559655 0.36819633506496 32.065 14 S 0.03718907507620 0.67055751157262 0.11155442698954 32.065 15 S 0.21074733440345 0.54359986709091 0.63180366493504 32.065 16 S 0.78925266559655 0.45640013290909 0.36819633506496 32.065 17 S 0.96281092492380 0.32944248842738 0.88844557301046 32.065 *18 S 0.40355317507988 0.40355317507988 0.11152386700948 32.065 19 S 0.54359986709091 0.21074733440345 0.63180366493504 32.065 *20 S 0.12426037267914 0.12426037267914 0.37449506021591 32.065 21 S 0.32944248842738 0.96281092492380 0.88844557301046 32.065 22 S 0.87573962732086 0.87573962732086 0.62550493978410 32.065 23 S 0.59644682492012 0.59644682492012 0.88847613299052 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.680126990112178 0.000000000000000 0.000000000000000 b 0.000000000000000 13.301398300000004 0.000000000000000 c -2.560325516522223 0.000000000000000 14.345701032012288 Atomic positions (fractional): *1 Ba 0.75861603037919 0.00000000000000 0.24059712058393 137.327 > 1 *2 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 *3 Ba 0.24051231644626 0.16058400227331 0.24024786448553 137.327 > 3 *4 Ba 0.50000000000000 0.66943912486938 0.50000000000000 137.327 > 4 5 Ba 0.75948768355374 0.16058400227331 0.75975213551447 137.327 > 5 6 Ba 0.50000000000000 0.33056087513062 0.50000000000000 137.327 > 6 7 Ba 0.75948768355374 0.83941599772669 0.75975213551447 137.327 > 7 8 Ba 0.24051231644626 0.83941599772669 0.24024786448553 137.327 > 8 9 Ba 0.24138396962081 0.00000000000000 0.75940287941607 137.327 > 9 10 Ba 0.25861603037919 0.50000000000000 0.24059712058393 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 12 Ba 0.74051231644626 0.66058400227331 0.24024786448553 137.327 > 3 13 Ba 0.00000000000000 0.16943912486938 0.50000000000000 137.327 > 4 14 Ba 0.25948768355375 0.66058400227331 0.75975213551447 137.327 > 5 15 Ba 0.00000000000000 0.83056087513062 0.50000000000000 137.327 > 6 16 Ba 0.25948768355375 0.33941599772669 0.75975213551447 137.327 > 7 17 Ba 0.74051231644626 0.33941599772669 0.24024786448553 137.327 > 8 18 Ba 0.74138396962081 0.50000000000000 0.75940287941607 137.327 > 9 *19 La 0.50000000000000 0.16663811358722 0.00000000000000 138.905 > 10 20 La 0.50000000000000 0.83336188641278 0.00000000000000 138.905 > 11 21 La 0.00000000000000 0.66663811358722 0.00000000000000 138.905 > 10 22 La 0.00000000000000 0.33336188641278 0.00000000000000 138.905 > 11 *23 S 0.35387329332441 0.68331578175179 0.11155442698954 32.065 > 12 *24 S 0.62282639925282 0.16642626634373 0.36819633506496 32.065 > 13 25 S 0.35387329332441 0.31668421824821 0.11155442698954 32.065 > 14 26 S 0.37717360074718 0.16642626634373 0.63180366493504 32.065 > 15 27 S 0.62282639925282 0.83357373365627 0.36819633506496 32.065 > 16 28 S 0.64612670667559 0.68331578175179 0.88844557301046 32.065 > 17 *29 S 0.40355317507988 0.00000000000000 0.11152386700948 32.065 > 18 30 S 0.37717360074718 0.83357373365627 0.63180366493504 32.065 > 19 *31 S 0.12426037267914 0.00000000000000 0.37449506021591 32.065 > 20 32 S 0.64612670667559 0.31668421824821 0.88844557301046 32.065 > 21 33 S 0.87573962732086 0.00000000000000 0.62550493978410 32.065 > 22 34 S 0.59644682492012 0.00000000000000 0.88847613299052 32.065 > 23 35 S 0.85387329332441 0.18331578175179 0.11155442698954 32.065 > 12 36 S 0.12282639925282 0.66642626634373 0.36819633506496 32.065 > 13 37 S 0.85387329332441 0.81668421824821 0.11155442698954 32.065 > 14 38 S 0.87717360074718 0.66642626634373 0.63180366493504 32.065 > 15 39 S 0.12282639925282 0.33357373365627 0.36819633506496 32.065 > 16 40 S 0.14612670667559 0.18331578175179 0.88844557301046 32.065 > 17 41 S 0.90355317507988 0.50000000000000 0.11152386700948 32.065 > 18 42 S 0.87717360074718 0.33357373365627 0.63180366493504 32.065 > 19 43 S 0.62426037267914 0.50000000000000 0.37449506021591 32.065 > 20 44 S 0.14612670667559 0.81668421824821 0.88844557301046 32.065 > 21 45 S 0.37573962732086 0.50000000000000 0.62550493978410 32.065 > 22 46 S 0.09644682492012 0.50000000000000 0.88847613299052 32.065 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.360253980224355 0.000000000000000 0.000000000000000 b 0.000000000000000 13.301398300000004 0.000000000000000 c -2.560325516522223 0.000000000000000 14.345701032012288 Atomic positions (fractional): *1 Ba 0.37930801518960 0.00000000000000 0.24059712058393 137.327 > 1 2 Ba 0.87930801518960 0.00000000000000 0.24059712058393 137.327 > 1 *3 Ba 0.25000000000000 0.00000000000000 0.50000000000000 137.327 > 2 4 Ba 0.75000000000000 0.00000000000000 0.50000000000000 137.327 > 2 *5 Ba 0.12025615822313 0.16058400227331 0.24024786448553 137.327 > 3 6 Ba 0.62025615822313 0.16058400227331 0.24024786448553 137.327 > 3 *7 Ba 0.25000000000000 0.66943912486938 0.50000000000000 137.327 > 4 8 Ba 0.75000000000000 0.66943912486938 0.50000000000000 137.327 > 4 9 Ba 0.37974384177687 0.16058400227331 0.75975213551447 137.327 > 5 10 Ba 0.87974384177687 0.16058400227331 0.75975213551447 137.327 > 5 11 Ba 0.25000000000000 0.33056087513062 0.50000000000000 137.327 > 6 12 Ba 0.75000000000000 0.33056087513062 0.50000000000000 137.327 > 6 13 Ba 0.37974384177687 0.83941599772669 0.75975213551447 137.327 > 7 14 Ba 0.87974384177687 0.83941599772669 0.75975213551447 137.327 > 7 15 Ba 0.12025615822313 0.83941599772669 0.24024786448553 137.327 > 8 16 Ba 0.62025615822313 0.83941599772669 0.24024786448553 137.327 > 8 17 Ba 0.12069198481040 0.00000000000000 0.75940287941607 137.327 > 9 18 Ba 0.62069198481040 0.00000000000000 0.75940287941607 137.327 > 9 19 Ba 0.12930801518960 0.50000000000000 0.24059712058393 137.327 > 1 20 Ba 0.62930801518960 0.50000000000000 0.24059712058393 137.327 > 1 21 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 22 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 23 Ba 0.37025615822313 0.66058400227331 0.24024786448553 137.327 > 3 24 Ba 0.87025615822313 0.66058400227331 0.24024786448553 137.327 > 3 25 Ba 0.00000000000000 0.16943912486938 0.50000000000000 137.327 > 4 26 Ba 0.50000000000000 0.16943912486938 0.50000000000000 137.327 > 4 27 Ba 0.12974384177687 0.66058400227331 0.75975213551447 137.327 > 5 28 Ba 0.62974384177687 0.66058400227331 0.75975213551447 137.327 > 5 29 Ba 0.00000000000000 0.83056087513062 0.50000000000000 137.327 > 6 30 Ba 0.50000000000000 0.83056087513062 0.50000000000000 137.327 > 6 31 Ba 0.12974384177687 0.33941599772669 0.75975213551447 137.327 > 7 32 Ba 0.62974384177687 0.33941599772669 0.75975213551447 137.327 > 7 33 Ba 0.37025615822313 0.33941599772669 0.24024786448553 137.327 > 8 34 Ba 0.87025615822313 0.33941599772669 0.24024786448553 137.327 > 8 35 Ba 0.37069198481040 0.50000000000000 0.75940287941607 137.327 > 9 36 Ba 0.87069198481040 0.50000000000000 0.75940287941607 137.327 > 9 *37 La 0.25000000000000 0.16663811358722 0.00000000000000 138.905 > 10 38 La 0.75000000000000 0.16663811358722 0.00000000000000 138.905 > 10 39 La 0.25000000000000 0.83336188641278 0.00000000000000 138.905 > 11 40 La 0.75000000000000 0.83336188641278 0.00000000000000 138.905 > 11 41 La 0.00000000000000 0.66663811358722 0.00000000000000 138.905 > 10 42 La 0.50000000000000 0.66663811358722 0.00000000000000 138.905 > 10 43 La 0.00000000000000 0.33336188641278 0.00000000000000 138.905 > 11 44 La 0.50000000000000 0.33336188641278 0.00000000000000 138.905 > 11 *45 S 0.17693664666221 0.68331578175179 0.11155442698954 32.065 > 12 46 S 0.67693664666221 0.68331578175179 0.11155442698954 32.065 > 12 *47 S 0.31141319962641 0.16642626634373 0.36819633506496 32.065 > 13 48 S 0.81141319962641 0.16642626634373 0.36819633506496 32.065 > 13 49 S 0.17693664666221 0.31668421824821 0.11155442698954 32.065 > 14 50 S 0.67693664666221 0.31668421824821 0.11155442698954 32.065 > 14 51 S 0.18858680037359 0.16642626634373 0.63180366493504 32.065 > 15 52 S 0.68858680037359 0.16642626634373 0.63180366493504 32.065 > 15 53 S 0.31141319962641 0.83357373365627 0.36819633506496 32.065 > 16 54 S 0.81141319962641 0.83357373365627 0.36819633506496 32.065 > 16 55 S 0.32306335333779 0.68331578175179 0.88844557301046 32.065 > 17 56 S 0.82306335333779 0.68331578175179 0.88844557301046 32.065 > 17 *57 S 0.20177658753994 0.00000000000000 0.11152386700948 32.065 > 18 58 S 0.70177658753994 0.00000000000000 0.11152386700948 32.065 > 18 59 S 0.18858680037359 0.83357373365627 0.63180366493504 32.065 > 19 60 S 0.68858680037359 0.83357373365627 0.63180366493504 32.065 > 19 *61 S 0.06213018633957 0.00000000000000 0.37449506021591 32.065 > 20 62 S 0.56213018633957 0.00000000000000 0.37449506021591 32.065 > 20 63 S 0.32306335333779 0.31668421824821 0.88844557301046 32.065 > 21 64 S 0.82306335333779 0.31668421824821 0.88844557301046 32.065 > 21 65 S 0.43786981366043 0.00000000000000 0.62550493978410 32.065 > 22 66 S 0.93786981366043 0.00000000000000 0.62550493978410 32.065 > 22 67 S 0.29822341246006 0.00000000000000 0.88847613299052 32.065 > 23 68 S 0.79822341246006 0.00000000000000 0.88847613299052 32.065 > 23 69 S 0.42693664666221 0.18331578175179 0.11155442698954 32.065 > 12 70 S 0.92693664666221 0.18331578175179 0.11155442698954 32.065 > 12 71 S 0.06141319962641 0.66642626634373 0.36819633506496 32.065 > 13 72 S 0.56141319962641 0.66642626634373 0.36819633506496 32.065 > 13 73 S 0.42693664666221 0.81668421824821 0.11155442698954 32.065 > 14 74 S 0.92693664666221 0.81668421824821 0.11155442698954 32.065 > 14 75 S 0.43858680037359 0.66642626634373 0.63180366493504 32.065 > 15 76 S 0.93858680037359 0.66642626634373 0.63180366493504 32.065 > 15 77 S 0.06141319962641 0.33357373365627 0.36819633506496 32.065 > 16 78 S 0.56141319962641 0.33357373365627 0.36819633506496 32.065 > 16 79 S 0.07306335333779 0.18331578175179 0.88844557301046 32.065 > 17 80 S 0.57306335333779 0.18331578175179 0.88844557301046 32.065 > 17 81 S 0.45177658753994 0.50000000000000 0.11152386700948 32.065 > 18 82 S 0.95177658753994 0.50000000000000 0.11152386700948 32.065 > 18 83 S 0.43858680037359 0.33357373365627 0.63180366493504 32.065 > 19 84 S 0.93858680037359 0.33357373365627 0.63180366493504 32.065 > 19 85 S 0.31213018633957 0.50000000000000 0.37449506021591 32.065 > 20 86 S 0.81213018633957 0.50000000000000 0.37449506021591 32.065 > 20 87 S 0.07306335333779 0.81668421824821 0.88844557301046 32.065 > 21 88 S 0.57306335333779 0.81668421824821 0.88844557301046 32.065 > 21 89 S 0.18786981366043 0.50000000000000 0.62550493978410 32.065 > 22 90 S 0.68786981366043 0.50000000000000 0.62550493978410 32.065 > 22 91 S 0.04822341246006 0.50000000000000 0.88847613299052 32.065 > 23 92 S 0.54822341246006 0.50000000000000 0.88847613299052 32.065 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1884923 0.0000000 0.0039390 0.0000000 5.1794730 0.0000000 0.0039346 0.0000000 5.3192914 -------------------------- Born effective charges -------------------------- 1 Ba 2.3384643 0.0000000 0.1319874 0.0000000 2.8367724 0.0000000 0.1571864 0.0000000 2.7938008 2 Ba 2.6217438 0.0000000 -0.0079115 0.0000000 2.5866319 0.0000000 0.0142579 0.0000000 2.7660529 3 Ba 2.7072546 -0.2207960 -0.0651260 -0.2177158 2.4535819 -0.1111299 -0.0813394 -0.1288691 2.7901246 4 Ba 2.5962213 0.0000000 0.0063303 0.0000000 2.6147657 0.0000000 -0.0099487 0.0000000 2.7613939 5 Ba 2.7072546 0.2207960 -0.0651260 0.2177158 2.4535819 0.1111299 -0.0813394 0.1288691 2.7901246 6 Ba 2.5962213 0.0000000 0.0063303 0.0000000 2.6147657 0.0000000 -0.0099487 0.0000000 2.7613939 7 Ba 2.7072546 -0.2207960 -0.0651260 -0.2177158 2.4535819 -0.1111299 -0.0813394 -0.1288691 2.7901246 8 Ba 2.7072546 0.2207960 -0.0651260 0.2177158 2.4535819 0.1111299 -0.0813394 0.1288691 2.7901246 9 Ba 2.3384643 0.0000000 0.1319874 0.0000000 2.8367724 0.0000000 0.1571864 0.0000000 2.7938008 10 La 3.9879949 0.0000000 -0.0059246 0.0000000 3.9824985 0.0000000 -0.0162234 0.0000000 3.5902193 11 La 3.9879949 0.0000000 -0.0059246 0.0000000 3.9824985 0.0000000 -0.0162234 0.0000000 3.5902193 12 S -2.9586692 -0.5664664 -0.2406892 -0.5597189 -2.2941495 0.4095397 -0.2626794 0.4552195 -2.6223899 13 S -2.5882895 -0.0270890 0.0000051 0.0149385 -2.5813206 -0.0133827 0.0044815 -0.0182746 -2.7325033 14 S -2.9586692 0.5664664 -0.2406892 0.5597189 -2.2941495 -0.4095397 -0.2626794 -0.4552195 -2.6223899 15 S -2.5882895 0.0270890 0.0000051 -0.0149385 -2.5813206 0.0133827 0.0044815 0.0182746 -2.7325033 16 S -2.5882895 0.0270890 0.0000051 -0.0149385 -2.5813206 0.0133827 0.0044815 0.0182746 -2.7325033 17 S -2.9586692 0.5664664 -0.2406892 0.5597189 -2.2941495 -0.4095397 -0.2626794 -0.4552195 -2.6223899 18 S -1.9626572 0.0000000 0.4853886 0.0000000 -3.2690305 0.0000000 0.5358166 0.0000000 -2.6071162 19 S -2.5882895 -0.0270890 0.0000051 0.0149385 -2.5813206 -0.0133827 0.0044815 -0.0182746 -2.7325033 20 S -2.5914868 0.0000000 -0.0022058 0.0000000 -2.6145459 0.0000000 0.0051149 0.0000000 -2.7917871 21 S -2.9586692 -0.5664664 -0.2406892 -0.5597189 -2.2941495 0.4095397 -0.2626794 0.4552195 -2.6223899 22 S -2.5914868 0.0000000 -0.0022058 0.0000000 -2.6145459 0.0000000 0.0051149 0.0000000 -2.7917871 23 S -1.9626572 0.0000000 0.4853886 0.0000000 -3.2690305 0.0000000 0.5358166 0.0000000 -2.6071162 ---------------------------------------------------------------------------- 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: 276/276 Permutation basis: 11652/11652 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2517 Number of blocks in projector: 2517 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 591 Use submatrix version of eigh solver. (1) Block: 591 / 591 (2) Block: 250 / 591 (2) 233 eigenvectors found. (2) Block: 500 / 591 (2) 237 eigenvectors found. (2) Block: 591 / 591 (2) 83 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 574 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 468 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 468 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 330 Use standard eigh solver. Tree of FC basis block matrices: - (2517, 2461), data: False |-- (330, 321), data: True |-- (330, 321), data: True |-- (330, 321), data: True |-- (468, 462), data: True |-- (468, 462), data: True |-- (591, 574), data: False |-- (591, 574), data: False |-- (591, 21), data: (591, 38) @ (38, 21) |-- (91, 83), data: True |-- (250, 237), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 92 / 92 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.624 Solver_block: 200 / 720 - Time: 0.542 Solver_block: 300 / 720 - Time: 0.548 Solver_block: 400 / 720 - Time: 0.543 Solver_block: 500 / 720 - Time: 0.540 Solver_block: 600 / 720 - Time: 0.545 Solver_block: 700 / 720 - Time: 0.542 Solver_block: 720 / 720 - Time: 0.219 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.214 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 276/276 Permutation basis: 11652/11652 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2517 Number of blocks in projector: 2517 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 591 Use submatrix version of eigh solver. (1) Block: 591 / 591 (2) Block: 250 / 591 (2) 233 eigenvectors found. (2) Block: 500 / 591 (2) 237 eigenvectors found. (2) Block: 591 / 591 (2) 83 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 574 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 468 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 468 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 330 Use standard eigh solver. Tree of FC basis block matrices: - (2517, 2461), data: False |-- (330, 321), data: True |-- (330, 321), data: True |-- (330, 321), data: True |-- (468, 462), data: True |-- (468, 462), data: True |-- (591, 574), data: False |-- (591, 574), data: False |-- (591, 21), data: (591, 38) @ (38, 21) |-- (91, 83), data: True |-- (250, 237), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:36:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:36:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.840063495056089 -6.650699150000002 0.000000000000000 b 3.840063495056089 6.650699150000002 0.000000000000000 c -2.560325516522223 0.000000000000000 14.345701032012288 Atomic positions (fractional): 1 Ba 0.75861603037919 0.75861603037919 0.24059712058393 137.327 2 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 3 Ba 0.07992831417295 0.40109631871956 0.24024786448553 137.327 4 Ba 0.83056087513062 0.16943912486938 0.50000000000000 137.327 5 Ba 0.59890368128044 0.92007168582705 0.75975213551447 137.327 6 Ba 0.16943912486938 0.83056087513062 0.50000000000000 137.327 7 Ba 0.92007168582705 0.59890368128044 0.75975213551447 137.327 8 Ba 0.40109631871956 0.07992831417295 0.24024786448553 137.327 9 Ba 0.24138396962081 0.24138396962081 0.75940287941607 137.327 10 La 0.33336188641278 0.66663811358722 0.00000000000000 138.905 11 La 0.66663811358722 0.33336188641278 0.00000000000000 138.905 12 S 0.67055751157262 0.03718907507620 0.11155442698954 32.065 13 S 0.45640013290909 0.78925266559655 0.36819633506496 32.065 14 S 0.03718907507620 0.67055751157262 0.11155442698954 32.065 15 S 0.21074733440345 0.54359986709091 0.63180366493504 32.065 16 S 0.78925266559655 0.45640013290909 0.36819633506496 32.065 17 S 0.96281092492380 0.32944248842738 0.88844557301046 32.065 18 S 0.40355317507988 0.40355317507988 0.11152386700948 32.065 19 S 0.54359986709091 0.21074733440345 0.63180366493504 32.065 20 S 0.12426037267914 0.12426037267914 0.37449506021591 32.065 21 S 0.32944248842738 0.96281092492380 0.88844557301046 32.065 22 S 0.87573962732086 0.87573962732086 0.62550493978410 32.065 23 S 0.59644682492012 0.59644682492012 0.88847613299052 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.360253980224355 0.000000000000000 0.000000000000000 b 0.000000000000000 13.301398300000004 0.000000000000000 c -2.560325516522223 0.000000000000000 14.345701032012288 Atomic positions (fractional): 1 Ba 0.37930801518960 0.00000000000000 0.24059712058393 137.327 > 1 2 Ba 0.87930801518960 0.00000000000000 0.24059712058393 137.327 > 1 3 Ba 0.25000000000000 0.00000000000000 0.50000000000000 137.327 > 3 4 Ba 0.75000000000000 0.00000000000000 0.50000000000000 137.327 > 3 5 Ba 0.12025615822313 0.16058400227331 0.24024786448553 137.327 > 5 6 Ba 0.62025615822313 0.16058400227331 0.24024786448553 137.327 > 5 7 Ba 0.25000000000000 0.66943912486938 0.50000000000000 137.327 > 7 8 Ba 0.75000000000000 0.66943912486938 0.50000000000000 137.327 > 7 9 Ba 0.37974384177687 0.16058400227331 0.75975213551447 137.327 > 9 10 Ba 0.87974384177687 0.16058400227331 0.75975213551447 137.327 > 9 11 Ba 0.25000000000000 0.33056087513062 0.50000000000000 137.327 > 11 12 Ba 0.75000000000000 0.33056087513062 0.50000000000000 137.327 > 11 13 Ba 0.37974384177687 0.83941599772669 0.75975213551447 137.327 > 13 14 Ba 0.87974384177687 0.83941599772669 0.75975213551447 137.327 > 13 15 Ba 0.12025615822313 0.83941599772669 0.24024786448553 137.327 > 15 16 Ba 0.62025615822313 0.83941599772669 0.24024786448553 137.327 > 15 17 Ba 0.12069198481040 0.00000000000000 0.75940287941607 137.327 > 17 18 Ba 0.62069198481040 0.00000000000000 0.75940287941607 137.327 > 17 19 Ba 0.12930801518960 0.50000000000000 0.24059712058393 137.327 > 1 20 Ba 0.62930801518960 0.50000000000000 0.24059712058393 137.327 > 1 21 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 3 22 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 3 23 Ba 0.37025615822313 0.66058400227331 0.24024786448553 137.327 > 5 24 Ba 0.87025615822313 0.66058400227331 0.24024786448553 137.327 > 5 25 Ba 0.00000000000000 0.16943912486938 0.50000000000000 137.327 > 7 26 Ba 0.50000000000000 0.16943912486938 0.50000000000000 137.327 > 7 27 Ba 0.12974384177687 0.66058400227331 0.75975213551447 137.327 > 9 28 Ba 0.62974384177687 0.66058400227331 0.75975213551447 137.327 > 9 29 Ba 0.00000000000000 0.83056087513062 0.50000000000000 137.327 > 11 30 Ba 0.50000000000000 0.83056087513062 0.50000000000000 137.327 > 11 31 Ba 0.12974384177687 0.33941599772669 0.75975213551447 137.327 > 13 32 Ba 0.62974384177687 0.33941599772669 0.75975213551447 137.327 > 13 33 Ba 0.37025615822313 0.33941599772669 0.24024786448553 137.327 > 15 34 Ba 0.87025615822313 0.33941599772669 0.24024786448553 137.327 > 15 35 Ba 0.37069198481040 0.50000000000000 0.75940287941607 137.327 > 17 36 Ba 0.87069198481040 0.50000000000000 0.75940287941607 137.327 > 17 37 La 0.25000000000000 0.16663811358722 0.00000000000000 138.905 > 37 38 La 0.75000000000000 0.16663811358722 0.00000000000000 138.905 > 37 39 La 0.25000000000000 0.83336188641278 0.00000000000000 138.905 > 39 40 La 0.75000000000000 0.83336188641278 0.00000000000000 138.905 > 39 41 La 0.00000000000000 0.66663811358722 0.00000000000000 138.905 > 37 42 La 0.50000000000000 0.66663811358722 0.00000000000000 138.905 > 37 43 La 0.00000000000000 0.33336188641278 0.00000000000000 138.905 > 39 44 La 0.50000000000000 0.33336188641278 0.00000000000000 138.905 > 39 45 S 0.17693664666221 0.68331578175179 0.11155442698954 32.065 > 45 46 S 0.67693664666221 0.68331578175179 0.11155442698954 32.065 > 45 47 S 0.31141319962641 0.16642626634373 0.36819633506496 32.065 > 47 48 S 0.81141319962641 0.16642626634373 0.36819633506496 32.065 > 47 49 S 0.17693664666221 0.31668421824821 0.11155442698954 32.065 > 49 50 S 0.67693664666221 0.31668421824821 0.11155442698954 32.065 > 49 51 S 0.18858680037359 0.16642626634373 0.63180366493504 32.065 > 51 52 S 0.68858680037359 0.16642626634373 0.63180366493504 32.065 > 51 53 S 0.31141319962641 0.83357373365627 0.36819633506496 32.065 > 53 54 S 0.81141319962641 0.83357373365627 0.36819633506496 32.065 > 53 55 S 0.32306335333779 0.68331578175179 0.88844557301046 32.065 > 55 56 S 0.82306335333779 0.68331578175179 0.88844557301046 32.065 > 55 57 S 0.20177658753994 0.00000000000000 0.11152386700948 32.065 > 57 58 S 0.70177658753994 0.00000000000000 0.11152386700948 32.065 > 57 59 S 0.18858680037359 0.83357373365627 0.63180366493504 32.065 > 59 60 S 0.68858680037359 0.83357373365627 0.63180366493504 32.065 > 59 61 S 0.06213018633957 0.00000000000000 0.37449506021591 32.065 > 61 62 S 0.56213018633957 0.00000000000000 0.37449506021591 32.065 > 61 63 S 0.32306335333779 0.31668421824821 0.88844557301046 32.065 > 63 64 S 0.82306335333779 0.31668421824821 0.88844557301046 32.065 > 63 65 S 0.43786981366043 0.00000000000000 0.62550493978410 32.065 > 65 66 S 0.93786981366043 0.00000000000000 0.62550493978410 32.065 > 65 67 S 0.29822341246006 0.00000000000000 0.88847613299052 32.065 > 67 68 S 0.79822341246006 0.00000000000000 0.88847613299052 32.065 > 67 69 S 0.42693664666221 0.18331578175179 0.11155442698954 32.065 > 45 70 S 0.92693664666221 0.18331578175179 0.11155442698954 32.065 > 45 71 S 0.06141319962641 0.66642626634373 0.36819633506496 32.065 > 47 72 S 0.56141319962641 0.66642626634373 0.36819633506496 32.065 > 47 73 S 0.42693664666221 0.81668421824821 0.11155442698954 32.065 > 49 74 S 0.92693664666221 0.81668421824821 0.11155442698954 32.065 > 49 75 S 0.43858680037359 0.66642626634373 0.63180366493504 32.065 > 51 76 S 0.93858680037359 0.66642626634373 0.63180366493504 32.065 > 51 77 S 0.06141319962641 0.33357373365627 0.36819633506496 32.065 > 53 78 S 0.56141319962641 0.33357373365627 0.36819633506496 32.065 > 53 79 S 0.07306335333779 0.18331578175179 0.88844557301046 32.065 > 55 80 S 0.57306335333779 0.18331578175179 0.88844557301046 32.065 > 55 81 S 0.45177658753994 0.50000000000000 0.11152386700948 32.065 > 57 82 S 0.95177658753994 0.50000000000000 0.11152386700948 32.065 > 57 83 S 0.43858680037359 0.33357373365627 0.63180366493504 32.065 > 59 84 S 0.93858680037359 0.33357373365627 0.63180366493504 32.065 > 59 85 S 0.31213018633957 0.50000000000000 0.37449506021591 32.065 > 61 86 S 0.81213018633957 0.50000000000000 0.37449506021591 32.065 > 61 87 S 0.07306335333779 0.81668421824821 0.88844557301046 32.065 > 63 88 S 0.57306335333779 0.81668421824821 0.88844557301046 32.065 > 63 89 S 0.18786981366043 0.50000000000000 0.62550493978410 32.065 > 65 90 S 0.68786981366043 0.50000000000000 0.62550493978410 32.065 > 65 91 S 0.04822341246006 0.50000000000000 0.88847613299052 32.065 > 67 92 S 0.54822341246006 0.50000000000000 0.88847613299052 32.065 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1884923 0.0000000 0.0039390 0.0000000 5.1794730 0.0000000 0.0039346 0.0000000 5.3192914 -------------------------- Born effective charges -------------------------- 1 Ba 2.3384643 0.0000000 0.1319874 0.0000000 2.8367724 0.0000000 0.1571864 0.0000000 2.7938008 2 Ba 2.6217438 0.0000000 -0.0079115 0.0000000 2.5866319 0.0000000 0.0142579 0.0000000 2.7660529 3 Ba 2.7072546 -0.2207960 -0.0651260 -0.2177158 2.4535819 -0.1111299 -0.0813394 -0.1288691 2.7901246 4 Ba 2.5962213 0.0000000 0.0063303 0.0000000 2.6147657 0.0000000 -0.0099487 0.0000000 2.7613939 5 Ba 2.7072546 0.2207960 -0.0651260 0.2177158 2.4535819 0.1111299 -0.0813394 0.1288691 2.7901246 6 Ba 2.5962213 0.0000000 0.0063303 0.0000000 2.6147657 0.0000000 -0.0099487 0.0000000 2.7613939 7 Ba 2.7072546 -0.2207960 -0.0651260 -0.2177158 2.4535819 -0.1111299 -0.0813394 -0.1288691 2.7901246 8 Ba 2.7072546 0.2207960 -0.0651260 0.2177158 2.4535819 0.1111299 -0.0813394 0.1288691 2.7901246 9 Ba 2.3384643 0.0000000 0.1319874 0.0000000 2.8367724 0.0000000 0.1571864 0.0000000 2.7938008 10 La 3.9879949 0.0000000 -0.0059246 0.0000000 3.9824985 0.0000000 -0.0162234 0.0000000 3.5902193 11 La 3.9879949 0.0000000 -0.0059246 0.0000000 3.9824985 0.0000000 -0.0162234 0.0000000 3.5902193 12 S -2.9586692 -0.5664664 -0.2406892 -0.5597189 -2.2941495 0.4095397 -0.2626794 0.4552195 -2.6223899 13 S -2.5882895 -0.0270890 0.0000051 0.0149385 -2.5813206 -0.0133827 0.0044815 -0.0182746 -2.7325033 14 S -2.9586692 0.5664664 -0.2406892 0.5597189 -2.2941495 -0.4095397 -0.2626794 -0.4552195 -2.6223899 15 S -2.5882895 0.0270890 0.0000051 -0.0149385 -2.5813206 0.0133827 0.0044815 0.0182746 -2.7325033 16 S -2.5882895 0.0270890 0.0000051 -0.0149385 -2.5813206 0.0133827 0.0044815 0.0182746 -2.7325033 17 S -2.9586692 0.5664664 -0.2406892 0.5597189 -2.2941495 -0.4095397 -0.2626794 -0.4552195 -2.6223899 18 S -1.9626572 0.0000000 0.4853886 0.0000000 -3.2690305 0.0000000 0.5358166 0.0000000 -2.6071162 19 S -2.5882895 -0.0270890 0.0000051 0.0149385 -2.5813206 -0.0133827 0.0044815 -0.0182746 -2.7325033 20 S -2.5914868 0.0000000 -0.0022058 0.0000000 -2.6145459 0.0000000 0.0051149 0.0000000 -2.7917871 21 S -2.9586692 -0.5664664 -0.2406892 -0.5597189 -2.2941495 0.4095397 -0.2626794 0.4552195 -2.6223899 22 S -2.5914868 0.0000000 -0.0022058 0.0000000 -2.6145459 0.0000000 0.0051149 0.0000000 -2.7917871 23 S -1.9626572 0.0000000 0.4853886 0.0000000 -3.2690305 0.0000000 0.5358166 0.0000000 -2.6071162 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0018 0.0000 0.0098] [ 0.0018 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 21:36:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:36:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.840063495056089 -6.650699150000002 0.000000000000000 b 3.840063495056089 6.650699150000002 0.000000000000000 c -2.560325516522223 0.000000000000000 14.345701032012288 Atomic positions (fractional): 1 Ba 0.75861603037919 0.75861603037919 0.24059712058393 137.327 2 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 3 Ba 0.07992831417295 0.40109631871956 0.24024786448553 137.327 4 Ba 0.83056087513062 0.16943912486938 0.50000000000000 137.327 5 Ba 0.59890368128044 0.92007168582705 0.75975213551447 137.327 6 Ba 0.16943912486938 0.83056087513062 0.50000000000000 137.327 7 Ba 0.92007168582705 0.59890368128044 0.75975213551447 137.327 8 Ba 0.40109631871956 0.07992831417295 0.24024786448553 137.327 9 Ba 0.24138396962081 0.24138396962081 0.75940287941607 137.327 10 La 0.33336188641278 0.66663811358722 0.00000000000000 138.905 11 La 0.66663811358722 0.33336188641278 0.00000000000000 138.905 12 S 0.67055751157262 0.03718907507620 0.11155442698954 32.065 13 S 0.45640013290909 0.78925266559655 0.36819633506496 32.065 14 S 0.03718907507620 0.67055751157262 0.11155442698954 32.065 15 S 0.21074733440345 0.54359986709091 0.63180366493504 32.065 16 S 0.78925266559655 0.45640013290909 0.36819633506496 32.065 17 S 0.96281092492380 0.32944248842738 0.88844557301046 32.065 18 S 0.40355317507988 0.40355317507988 0.11152386700948 32.065 19 S 0.54359986709091 0.21074733440345 0.63180366493504 32.065 20 S 0.12426037267914 0.12426037267914 0.37449506021591 32.065 21 S 0.32944248842738 0.96281092492380 0.88844557301046 32.065 22 S 0.87573962732086 0.87573962732086 0.62550493978410 32.065 23 S 0.59644682492012 0.59644682492012 0.88847613299052 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.360253980224355 0.000000000000000 0.000000000000000 b 0.000000000000000 13.301398300000004 0.000000000000000 c -2.560325516522223 0.000000000000000 14.345701032012288 Atomic positions (fractional): 1 Ba 0.37930801518960 0.00000000000000 0.24059712058393 137.327 > 1 2 Ba 0.87930801518960 0.00000000000000 0.24059712058393 137.327 > 1 3 Ba 0.25000000000000 0.00000000000000 0.50000000000000 137.327 > 3 4 Ba 0.75000000000000 0.00000000000000 0.50000000000000 137.327 > 3 5 Ba 0.12025615822313 0.16058400227331 0.24024786448553 137.327 > 5 6 Ba 0.62025615822313 0.16058400227331 0.24024786448553 137.327 > 5 7 Ba 0.25000000000000 0.66943912486938 0.50000000000000 137.327 > 7 8 Ba 0.75000000000000 0.66943912486938 0.50000000000000 137.327 > 7 9 Ba 0.37974384177687 0.16058400227331 0.75975213551447 137.327 > 9 10 Ba 0.87974384177687 0.16058400227331 0.75975213551447 137.327 > 9 11 Ba 0.25000000000000 0.33056087513062 0.50000000000000 137.327 > 11 12 Ba 0.75000000000000 0.33056087513062 0.50000000000000 137.327 > 11 13 Ba 0.37974384177687 0.83941599772669 0.75975213551447 137.327 > 13 14 Ba 0.87974384177687 0.83941599772669 0.75975213551447 137.327 > 13 15 Ba 0.12025615822313 0.83941599772669 0.24024786448553 137.327 > 15 16 Ba 0.62025615822313 0.83941599772669 0.24024786448553 137.327 > 15 17 Ba 0.12069198481040 0.00000000000000 0.75940287941607 137.327 > 17 18 Ba 0.62069198481040 0.00000000000000 0.75940287941607 137.327 > 17 19 Ba 0.12930801518960 0.50000000000000 0.24059712058393 137.327 > 1 20 Ba 0.62930801518960 0.50000000000000 0.24059712058393 137.327 > 1 21 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 3 22 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 3 23 Ba 0.37025615822313 0.66058400227331 0.24024786448553 137.327 > 5 24 Ba 0.87025615822313 0.66058400227331 0.24024786448553 137.327 > 5 25 Ba 0.00000000000000 0.16943912486938 0.50000000000000 137.327 > 7 26 Ba 0.50000000000000 0.16943912486938 0.50000000000000 137.327 > 7 27 Ba 0.12974384177687 0.66058400227331 0.75975213551447 137.327 > 9 28 Ba 0.62974384177687 0.66058400227331 0.75975213551447 137.327 > 9 29 Ba 0.00000000000000 0.83056087513062 0.50000000000000 137.327 > 11 30 Ba 0.50000000000000 0.83056087513062 0.50000000000000 137.327 > 11 31 Ba 0.12974384177687 0.33941599772669 0.75975213551447 137.327 > 13 32 Ba 0.62974384177687 0.33941599772669 0.75975213551447 137.327 > 13 33 Ba 0.37025615822313 0.33941599772669 0.24024786448553 137.327 > 15 34 Ba 0.87025615822313 0.33941599772669 0.24024786448553 137.327 > 15 35 Ba 0.37069198481040 0.50000000000000 0.75940287941607 137.327 > 17 36 Ba 0.87069198481040 0.50000000000000 0.75940287941607 137.327 > 17 37 La 0.25000000000000 0.16663811358722 0.00000000000000 138.905 > 37 38 La 0.75000000000000 0.16663811358722 0.00000000000000 138.905 > 37 39 La 0.25000000000000 0.83336188641278 0.00000000000000 138.905 > 39 40 La 0.75000000000000 0.83336188641278 0.00000000000000 138.905 > 39 41 La 0.00000000000000 0.66663811358722 0.00000000000000 138.905 > 37 42 La 0.50000000000000 0.66663811358722 0.00000000000000 138.905 > 37 43 La 0.00000000000000 0.33336188641278 0.00000000000000 138.905 > 39 44 La 0.50000000000000 0.33336188641278 0.00000000000000 138.905 > 39 45 S 0.17693664666221 0.68331578175179 0.11155442698954 32.065 > 45 46 S 0.67693664666221 0.68331578175179 0.11155442698954 32.065 > 45 47 S 0.31141319962641 0.16642626634373 0.36819633506496 32.065 > 47 48 S 0.81141319962641 0.16642626634373 0.36819633506496 32.065 > 47 49 S 0.17693664666221 0.31668421824821 0.11155442698954 32.065 > 49 50 S 0.67693664666221 0.31668421824821 0.11155442698954 32.065 > 49 51 S 0.18858680037359 0.16642626634373 0.63180366493504 32.065 > 51 52 S 0.68858680037359 0.16642626634373 0.63180366493504 32.065 > 51 53 S 0.31141319962641 0.83357373365627 0.36819633506496 32.065 > 53 54 S 0.81141319962641 0.83357373365627 0.36819633506496 32.065 > 53 55 S 0.32306335333779 0.68331578175179 0.88844557301046 32.065 > 55 56 S 0.82306335333779 0.68331578175179 0.88844557301046 32.065 > 55 57 S 0.20177658753994 0.00000000000000 0.11152386700948 32.065 > 57 58 S 0.70177658753994 0.00000000000000 0.11152386700948 32.065 > 57 59 S 0.18858680037359 0.83357373365627 0.63180366493504 32.065 > 59 60 S 0.68858680037359 0.83357373365627 0.63180366493504 32.065 > 59 61 S 0.06213018633957 0.00000000000000 0.37449506021591 32.065 > 61 62 S 0.56213018633957 0.00000000000000 0.37449506021591 32.065 > 61 63 S 0.32306335333779 0.31668421824821 0.88844557301046 32.065 > 63 64 S 0.82306335333779 0.31668421824821 0.88844557301046 32.065 > 63 65 S 0.43786981366043 0.00000000000000 0.62550493978410 32.065 > 65 66 S 0.93786981366043 0.00000000000000 0.62550493978410 32.065 > 65 67 S 0.29822341246006 0.00000000000000 0.88847613299052 32.065 > 67 68 S 0.79822341246006 0.00000000000000 0.88847613299052 32.065 > 67 69 S 0.42693664666221 0.18331578175179 0.11155442698954 32.065 > 45 70 S 0.92693664666221 0.18331578175179 0.11155442698954 32.065 > 45 71 S 0.06141319962641 0.66642626634373 0.36819633506496 32.065 > 47 72 S 0.56141319962641 0.66642626634373 0.36819633506496 32.065 > 47 73 S 0.42693664666221 0.81668421824821 0.11155442698954 32.065 > 49 74 S 0.92693664666221 0.81668421824821 0.11155442698954 32.065 > 49 75 S 0.43858680037359 0.66642626634373 0.63180366493504 32.065 > 51 76 S 0.93858680037359 0.66642626634373 0.63180366493504 32.065 > 51 77 S 0.06141319962641 0.33357373365627 0.36819633506496 32.065 > 53 78 S 0.56141319962641 0.33357373365627 0.36819633506496 32.065 > 53 79 S 0.07306335333779 0.18331578175179 0.88844557301046 32.065 > 55 80 S 0.57306335333779 0.18331578175179 0.88844557301046 32.065 > 55 81 S 0.45177658753994 0.50000000000000 0.11152386700948 32.065 > 57 82 S 0.95177658753994 0.50000000000000 0.11152386700948 32.065 > 57 83 S 0.43858680037359 0.33357373365627 0.63180366493504 32.065 > 59 84 S 0.93858680037359 0.33357373365627 0.63180366493504 32.065 > 59 85 S 0.31213018633957 0.50000000000000 0.37449506021591 32.065 > 61 86 S 0.81213018633957 0.50000000000000 0.37449506021591 32.065 > 61 87 S 0.07306335333779 0.81668421824821 0.88844557301046 32.065 > 63 88 S 0.57306335333779 0.81668421824821 0.88844557301046 32.065 > 63 89 S 0.18786981366043 0.50000000000000 0.62550493978410 32.065 > 65 90 S 0.68786981366043 0.50000000000000 0.62550493978410 32.065 > 65 91 S 0.04822341246006 0.50000000000000 0.88847613299052 32.065 > 67 92 S 0.54822341246006 0.50000000000000 0.88847613299052 32.065 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1884923 0.0000000 0.0039390 0.0000000 5.1794730 0.0000000 0.0039346 0.0000000 5.3192914 -------------------------- Born effective charges -------------------------- 1 Ba 2.3384643 0.0000000 0.1319874 0.0000000 2.8367724 0.0000000 0.1571864 0.0000000 2.7938008 2 Ba 2.6217438 0.0000000 -0.0079115 0.0000000 2.5866319 0.0000000 0.0142579 0.0000000 2.7660529 3 Ba 2.7072546 -0.2207960 -0.0651260 -0.2177158 2.4535819 -0.1111299 -0.0813394 -0.1288691 2.7901246 4 Ba 2.5962213 0.0000000 0.0063303 0.0000000 2.6147657 0.0000000 -0.0099487 0.0000000 2.7613939 5 Ba 2.7072546 0.2207960 -0.0651260 0.2177158 2.4535819 0.1111299 -0.0813394 0.1288691 2.7901246 6 Ba 2.5962213 0.0000000 0.0063303 0.0000000 2.6147657 0.0000000 -0.0099487 0.0000000 2.7613939 7 Ba 2.7072546 -0.2207960 -0.0651260 -0.2177158 2.4535819 -0.1111299 -0.0813394 -0.1288691 2.7901246 8 Ba 2.7072546 0.2207960 -0.0651260 0.2177158 2.4535819 0.1111299 -0.0813394 0.1288691 2.7901246 9 Ba 2.3384643 0.0000000 0.1319874 0.0000000 2.8367724 0.0000000 0.1571864 0.0000000 2.7938008 10 La 3.9879949 0.0000000 -0.0059246 0.0000000 3.9824985 0.0000000 -0.0162234 0.0000000 3.5902193 11 La 3.9879949 0.0000000 -0.0059246 0.0000000 3.9824985 0.0000000 -0.0162234 0.0000000 3.5902193 12 S -2.9586692 -0.5664664 -0.2406892 -0.5597189 -2.2941495 0.4095397 -0.2626794 0.4552195 -2.6223899 13 S -2.5882895 -0.0270890 0.0000051 0.0149385 -2.5813206 -0.0133827 0.0044815 -0.0182746 -2.7325033 14 S -2.9586692 0.5664664 -0.2406892 0.5597189 -2.2941495 -0.4095397 -0.2626794 -0.4552195 -2.6223899 15 S -2.5882895 0.0270890 0.0000051 -0.0149385 -2.5813206 0.0133827 0.0044815 0.0182746 -2.7325033 16 S -2.5882895 0.0270890 0.0000051 -0.0149385 -2.5813206 0.0133827 0.0044815 0.0182746 -2.7325033 17 S -2.9586692 0.5664664 -0.2406892 0.5597189 -2.2941495 -0.4095397 -0.2626794 -0.4552195 -2.6223899 18 S -1.9626572 0.0000000 0.4853886 0.0000000 -3.2690305 0.0000000 0.5358166 0.0000000 -2.6071162 19 S -2.5882895 -0.0270890 0.0000051 0.0149385 -2.5813206 -0.0133827 0.0044815 -0.0182746 -2.7325033 20 S -2.5914868 0.0000000 -0.0022058 0.0000000 -2.6145459 0.0000000 0.0051149 0.0000000 -2.7917871 21 S -2.9586692 -0.5664664 -0.2406892 -0.5597189 -2.2941495 0.4095397 -0.2626794 0.4552195 -2.6223899 22 S -2.5914868 0.0000000 -0.0022058 0.0000000 -2.6145459 0.0000000 0.0051149 0.0000000 -2.7917871 23 S -1.9626572 0.0000000 0.4853886 0.0000000 -3.2690305 0.0000000 0.5358166 0.0000000 -2.6071162 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 3 ] 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: 0.46, Number of G-points: 309, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/57) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 1.532 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 4.921 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.451 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.623 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 6.001 ( 0.000 0.000 0.000) 0.000 6.018 ( 0.000 0.000 0.000) 0.000 6.115 ( 0.000 0.000 0.000) 0.000 6.154 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 0.000) 0.000 7.580 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/57) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 13.467 -12.422 10.267) 21.002 0.551 ( 22.174 -19.544 -4.420) 29.887 0.779 ( 36.729 -13.735 12.564) 41.177 1.486 ( -1.175 0.885 -14.793) 14.866 1.551 ( 0.605 -1.152 6.372) 6.503 1.691 ( 1.309 2.866 -2.490) 4.015 1.749 ( 2.428 -2.995 4.841) 6.189 1.979 ( -0.019 0.481 -0.109) 0.494 1.982 ( -0.612 0.330 -0.355) 0.781 2.178 ( -1.565 0.233 -0.144) 1.589 2.188 ( -2.897 1.277 3.069) 4.409 2.317 ( -3.643 4.947 -2.112) 6.497 2.345 ( -1.757 3.966 1.544) 4.604 2.386 ( -5.931 0.687 -0.476) 5.990 2.392 ( -3.084 0.183 -1.416) 3.398 2.455 ( -4.881 -0.154 -2.602) 5.533 2.468 ( -2.092 3.049 0.771) 3.777 2.493 ( -3.699 0.720 -1.702) 4.135 2.596 ( -2.712 -1.996 -0.438) 3.396 2.659 ( -0.061 1.260 -1.068) 1.652 2.691 ( 5.565 0.298 -4.551) 7.194 2.743 ( -8.226 3.320 -0.602) 8.891 2.754 ( 1.160 -1.891 -0.387) 2.252 2.849 ( -4.065 5.741 2.677) 7.526 2.928 ( -2.564 1.447 -6.114) 6.786 2.962 ( 2.666 -3.660 9.317) 10.359 3.139 ( -3.437 1.365 -1.062) 3.848 3.214 ( 4.382 -0.172 6.058) 7.478 3.388 ( 4.151 -4.857 -3.242) 7.164 3.442 ( 6.595 -1.930 2.000) 7.156 3.711 ( -2.667 1.049 0.150) 2.870 3.736 ( -0.152 0.725 -0.048) 0.742 3.946 ( -3.588 1.653 -0.110) 3.952 4.606 ( 2.668 1.862 -0.001) 3.253 4.687 ( 1.148 -1.322 2.834) 3.331 4.844 ( -0.992 -0.104 0.683) 1.209 4.870 ( -0.900 -1.970 1.473) 2.619 4.892 ( 0.820 -0.332 -1.190) 1.483 4.931 ( 0.367 -1.201 -0.380) 1.312 4.985 ( -1.956 0.473 0.012) 2.012 5.052 ( 0.157 0.655 -2.375) 2.469 5.089 ( -0.164 3.132 -0.064) 3.137 5.142 ( -0.602 -0.235 1.150) 1.319 5.149 ( -0.850 -1.595 -1.317) 2.236 5.210 ( -0.183 -0.576 -0.270) 0.662 5.292 ( -1.905 1.116 -0.340) 2.234 5.307 ( -1.380 2.718 1.175) 3.267 5.322 ( -0.805 -0.144 0.520) 0.969 5.332 ( 1.982 1.565 -0.021) 2.526 5.365 ( -2.887 0.946 1.018) 3.205 5.393 ( 0.956 0.720 0.675) 1.374 5.402 ( -0.564 -0.917 2.157) 2.410 5.465 ( 1.953 1.389 -2.550) 3.499 5.513 ( -3.467 -1.960 -0.463) 4.009 5.599 ( 0.594 0.273 -0.582) 0.875 5.625 ( -0.339 -0.108 -1.652) 1.690 5.627 ( 0.518 -0.869 0.326) 1.063 5.660 ( -1.370 0.913 -0.185) 1.657 5.836 ( -7.391 2.208 3.082) 8.307 5.932 ( -2.296 3.101 2.868) 4.808 6.020 ( 0.598 5.401 -3.181) 6.297 6.165 ( 2.352 -6.457 -4.110) 8.007 6.262 ( 7.756 -7.333 2.701) 11.011 6.327 ( 11.069 -3.506 0.401) 11.618 7.051 ( -5.451 3.261 0.959) 6.424 7.335 ( 2.911 -1.797 0.101) 3.422 7.491 ( -7.453 4.078 -3.547) 9.206 7.540 ( -7.659 4.320 1.556) 8.930 7.812 ( 0.361 -0.537 -0.933) 1.135 ======================= Grid point 2 (3/57) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 13.180 -12.058 8.407) 19.743 1.045 ( 18.792 -16.115 -3.348) 24.981 1.418 ( 8.523 -3.081 -13.270) 16.069 1.536 ( 26.566 -10.081 6.236) 29.091 1.619 ( 3.081 -4.499 7.216) 9.044 1.688 ( 4.738 4.743 -4.593) 8.127 1.826 ( 2.399 -1.478 2.801) 3.973 1.931 ( -5.467 1.929 0.723) 5.842 1.977 ( 0.482 0.741 0.566) 1.050 2.082 ( -6.540 5.750 2.552) 9.074 2.142 ( -2.617 1.257 0.495) 2.945 2.201 ( -4.639 0.086 -1.345) 4.830 2.229 ( -5.878 5.478 1.824) 8.240 2.271 ( -7.954 4.182 -1.539) 9.117 2.339 ( -2.787 -0.035 -2.386) 3.669 2.360 ( -2.118 2.068 0.701) 3.042 2.400 ( -3.482 2.250 0.332) 4.159 2.456 ( -5.552 4.038 -0.482) 6.882 2.513 ( -5.971 3.241 2.157) 7.128 2.546 ( -3.290 1.375 2.353) 4.272 2.598 ( -8.546 -2.537 0.073) 8.915 2.675 ( -3.278 7.012 -2.066) 8.012 2.730 ( -2.833 -1.355 -6.616) 7.324 2.839 ( 5.121 -2.684 -0.289) 5.789 2.955 ( 6.686 -0.690 -7.145) 9.809 3.038 ( 1.809 -1.653 -0.959) 2.632 3.158 ( 1.126 -4.658 6.782) 8.305 3.324 ( 5.492 1.234 5.984) 8.216 3.436 ( -0.505 -0.854 -0.867) 1.317 3.501 ( -2.807 1.432 0.093) 3.153 3.673 ( 0.900 0.775 3.157) 3.373 3.734 ( 0.400 -1.309 -2.532) 2.879 3.836 ( -6.180 3.650 -1.859) 7.414 4.646 ( 3.391 -0.143 0.183) 3.399 4.748 ( 2.636 -2.488 3.720) 5.194 4.824 ( -1.160 0.328 -1.046) 1.596 4.877 ( -1.515 -1.696 -0.593) 2.350 4.887 ( -0.838 0.529 0.261) 1.025 4.946 ( -2.408 -2.373 -1.893) 3.875 4.959 ( -0.511 -1.047 1.760) 2.111 5.026 ( -0.924 1.371 -0.923) 1.893 5.057 ( -0.144 1.591 -1.032) 1.902 5.127 ( -2.160 -0.908 -1.240) 2.651 5.139 ( 0.090 2.390 0.713) 2.496 5.210 ( -4.977 4.014 0.773) 6.441 5.223 ( -0.280 -0.170 0.187) 0.377 5.242 ( -1.353 1.668 -0.241) 2.161 5.293 ( -2.691 1.643 -0.053) 3.153 5.306 ( -1.886 -0.126 0.657) 2.001 5.349 ( 0.372 2.166 0.536) 2.262 5.389 ( -0.095 1.004 -0.230) 1.034 5.416 ( 0.262 -1.801 0.952) 2.054 5.473 ( 1.386 1.568 -1.904) 2.829 5.510 ( 1.206 0.117 2.790) 3.042 5.580 ( -2.821 1.005 -0.360) 3.016 5.603 ( -0.387 -0.050 -0.074) 0.397 5.623 ( -1.181 0.567 -0.578) 1.431 5.661 ( -0.216 -0.787 0.179) 0.836 5.759 ( -2.179 -1.621 3.372) 4.329 5.901 ( 0.652 -0.262 -5.864) 5.906 6.013 ( 5.964 6.273 4.742) 9.869 6.263 ( 3.453 -7.268 -3.960) 8.968 6.474 ( 7.733 -7.855 2.330) 11.267 6.536 ( 9.648 -3.511 -0.356) 10.273 6.892 ( -8.577 5.646 1.391) 10.362 7.259 ( -13.160 6.163 -3.264) 14.894 7.356 ( -8.675 5.932 1.211) 10.579 7.420 ( 4.292 -2.506 0.258) 4.977 7.793 ( -2.158 0.613 -1.458) 2.676 ======================= Grid point 3 (4/57) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 11.875 -10.894 5.440) 17.009 1.432 ( 14.244 -10.217 -2.649) 17.729 1.521 ( 10.142 -1.799 -9.900) 14.287 1.673 ( 0.294 7.542 -6.515) 9.971 1.733 ( 1.533 -5.679 6.986) 9.133 1.797 ( -3.973 0.886 1.223) 4.250 1.850 ( 0.732 1.323 -2.344) 2.789 1.923 ( -5.990 2.457 3.945) 7.581 1.989 ( 1.153 4.263 -0.660) 4.466 2.040 ( -7.348 3.268 1.338) 8.152 2.071 ( 1.029 -2.814 3.770) 4.816 2.096 ( 0.862 -2.281 -0.844) 2.580 2.138 ( -0.964 4.300 0.904) 4.499 2.215 ( -5.579 4.976 -4.203) 8.577 2.238 ( 8.823 -6.856 2.620) 11.477 2.294 ( -1.375 5.149 1.165) 5.455 2.305 ( -6.307 1.332 1.292) 6.574 2.374 ( 0.270 -3.092 4.045) 5.099 2.418 ( -4.166 3.177 -1.517) 5.454 2.467 ( -1.918 3.701 -0.277) 4.178 2.531 ( -4.483 -3.744 1.416) 6.010 2.593 ( 0.868 1.752 2.741) 3.367 2.718 ( 0.729 -1.692 -3.617) 4.059 2.953 ( 4.806 -2.359 -1.017) 5.449 3.018 ( 3.178 1.020 -3.456) 4.804 3.126 ( 5.649 -4.673 -5.190) 8.983 3.191 ( -4.022 -1.613 2.319) 4.915 3.251 ( -11.313 7.779 -1.639) 13.827 3.409 ( -2.164 -0.863 3.920) 4.560 3.478 ( 3.200 -0.552 0.755) 3.334 3.665 ( -5.584 4.259 0.403) 7.035 3.731 ( 1.679 3.401 5.210) 6.444 3.762 ( 0.910 -4.040 -5.509) 6.892 4.717 ( 3.867 -1.284 0.181) 4.079 4.783 ( -2.485 0.431 -1.984) 3.208 4.821 ( 0.419 -1.498 1.748) 2.340 4.840 ( -1.867 -0.023 0.593) 1.959 4.873 ( -0.524 -1.319 -1.031) 1.754 4.918 ( -1.918 -1.091 0.826) 2.356 4.957 ( -1.193 -1.901 0.155) 2.249 5.003 ( -0.377 1.775 1.132) 2.139 5.059 ( 0.035 1.256 -1.490) 1.949 5.086 ( -1.558 -0.035 0.354) 1.598 5.108 ( -0.798 3.070 -0.838) 3.281 5.132 ( -1.950 -0.123 1.707) 2.595 5.172 ( -2.018 1.246 -1.550) 2.833 5.234 ( -0.178 2.501 -0.133) 2.511 5.263 ( 1.073 0.716 0.522) 1.391 5.288 ( -1.346 -0.935 1.268) 2.072 5.327 ( -0.669 1.291 -0.355) 1.497 5.376 ( -0.065 1.479 -0.534) 1.574 5.438 ( 0.052 -1.338 1.147) 1.764 5.463 ( 0.038 1.112 -0.731) 1.331 5.522 ( -2.067 1.228 -0.179) 2.410 5.545 ( 1.289 -0.104 0.257) 1.319 5.587 ( -0.941 0.338 3.211) 3.363 5.606 ( -0.448 0.132 -0.680) 0.825 5.642 ( -1.893 -0.641 -1.224) 2.344 5.768 ( 0.988 1.225 -0.630) 1.696 5.964 ( 4.913 -6.383 -4.656) 9.303 6.109 ( 8.209 2.998 6.688) 11.005 6.379 ( 4.603 -2.381 -0.947) 5.268 6.620 ( -3.975 -2.230 -2.328) 5.118 6.657 ( 3.164 -4.364 2.058) 5.770 6.773 ( 3.735 -0.536 -2.372) 4.456 6.962 ( -13.317 7.287 0.454) 15.188 7.164 ( -7.917 6.126 0.744) 10.038 7.514 ( 3.804 -2.408 0.597) 4.542 7.732 ( -3.159 1.451 -1.413) 3.752 ======================= Grid point 4 (5/57) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -0.000 0.000 -0.000) 0.000 1.535 ( 0.000 -0.000 0.000) 0.000 1.645 ( 0.000 -0.000 -0.000) 0.000 1.675 ( -0.000 0.000 0.000) 0.000 1.703 ( 0.000 -0.000 0.000) 0.000 1.810 ( 0.000 -0.000 -0.000) 0.000 1.838 ( -0.000 0.000 0.000) 0.000 1.879 ( 0.000 -0.000 -0.000) 0.000 1.929 ( -0.000 -0.000 0.000) 0.000 1.986 ( 0.000 -0.000 -0.000) 0.000 2.049 ( 0.000 -0.000 0.000) 0.000 2.066 ( 0.000 -0.000 -0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 -0.000 0.000) 0.000 2.202 ( -0.000 -0.000 -0.000) 0.000 2.251 ( 0.000 -0.000 0.000) 0.000 2.324 ( 0.000 -0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.419 ( -0.000 -0.000 -0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 -0.000 -0.000) 0.000 2.729 ( 0.000 -0.000 0.000) 0.000 2.800 ( 0.000 -0.000 0.000) 0.000 2.858 ( -0.000 0.000 -0.000) 0.000 3.041 ( 0.000 -0.000 -0.000) 0.000 3.069 ( 0.000 -0.000 -0.000) 0.000 3.129 ( 0.000 -0.000 -0.000) 0.000 3.224 ( 0.000 -0.000 -0.000) 0.000 3.399 ( 0.000 -0.000 0.000) 0.000 3.537 ( 0.000 -0.000 0.000) 0.000 3.555 ( 0.000 -0.000 0.000) 0.000 3.744 ( 0.000 -0.000 -0.000) 0.000 3.784 ( 0.000 -0.000 0.000) 0.000 4.739 ( 0.000 -0.000 0.000) 0.000 4.776 ( 0.000 -0.000 0.000) 0.000 4.805 ( 0.000 -0.000 -0.000) 0.000 4.835 ( 0.000 -0.000 0.000) 0.000 4.895 ( 0.000 -0.000 -0.000) 0.000 4.909 ( 0.000 -0.000 0.000) 0.000 4.966 ( 0.000 -0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.027 ( 0.000 0.000 0.000) 0.000 5.067 ( -0.000 -0.000 0.000) 0.000 5.097 ( 0.000 -0.000 -0.000) 0.000 5.116 ( 0.000 -0.000 0.000) 0.000 5.160 ( 0.000 0.000 -0.000) 0.000 5.216 ( 0.000 -0.000 0.000) 0.000 5.277 ( 0.000 0.000 -0.000) 0.000 5.278 ( -0.000 -0.000 0.000) 0.000 5.314 ( 0.000 -0.000 0.000) 0.000 5.363 ( 0.000 -0.000 -0.000) 0.000 5.443 ( 0.000 -0.000 -0.000) 0.000 5.469 ( -0.000 -0.000 -0.000) 0.000 5.486 ( 0.000 -0.000 0.000) 0.000 5.560 ( 0.000 -0.000 -0.000) 0.000 5.588 ( 0.000 -0.000 -0.000) 0.000 5.600 ( -0.000 -0.000 0.000) 0.000 5.623 ( 0.000 0.000 -0.000) 0.000 5.768 ( 0.000 -0.000 0.000) 0.000 6.052 ( 0.000 -0.000 0.000) 0.000 6.223 ( 0.000 -0.000 0.000) 0.000 6.361 ( 0.000 -0.000 0.000) 0.000 6.660 ( -0.000 0.000 0.000) 0.000 6.670 ( 0.000 -0.000 -0.000) 0.000 6.731 ( 0.000 -0.000 -0.000) 0.000 6.902 ( 0.000 -0.000 -0.000) 0.000 7.027 ( 0.000 -0.000 -0.000) 0.000 7.569 ( 0.000 -0.000 -0.000) 0.000 7.684 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 10 (6/57) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 21.129 -0.000 -4.537) 21.611 0.771 ( 23.120 -0.000 -4.849) 23.623 1.369 ( 25.810 -0.000 4.279) 26.162 1.470 ( 13.701 -0.000 -5.747) 14.858 1.579 ( 1.139 -0.000 7.731) 7.815 1.761 ( 3.864 -0.000 -5.316) 6.572 1.785 ( 3.008 -0.000 10.506) 10.928 1.958 ( -3.703 0.000 -0.857) 3.801 1.971 ( -0.970 0.000 1.017) 1.405 2.132 ( -4.375 0.000 -0.907) 4.468 2.148 ( -4.498 0.000 4.522) 6.378 2.224 ( -9.924 0.000 -0.105) 9.925 2.294 ( -2.636 0.000 -1.303) 2.940 2.326 ( -3.707 0.000 1.517) 4.006 2.342 ( -2.328 0.000 -1.634) 2.844 2.361 ( -7.870 0.000 2.044) 8.131 2.426 ( -2.986 0.000 -6.059) 6.755 2.470 ( -0.970 0.000 -0.132) 0.979 2.495 ( -5.101 0.000 -2.155) 5.538 2.558 ( -13.274 0.000 2.711) 13.548 2.634 ( -6.658 0.000 -0.055) 6.658 2.694 ( -6.229 0.000 3.459) 7.125 2.756 ( 4.992 -0.000 -15.132) 15.934 2.837 ( -0.573 0.000 3.656) 3.700 2.920 ( 4.201 -0.000 -6.554) 7.784 3.031 ( 2.966 -0.000 3.663) 4.713 3.113 ( 1.822 -0.000 3.977) 4.374 3.350 ( 6.108 -0.000 7.963) 10.035 3.410 ( 2.755 -0.000 -4.640) 5.396 3.538 ( 4.353 -0.000 1.910) 4.754 3.654 ( -4.699 0.000 -0.540) 4.730 3.725 ( -1.278 0.000 0.011) 1.278 3.871 ( -6.108 0.000 -1.189) 6.223 4.654 ( 2.804 -0.000 -0.632) 2.875 4.719 ( 2.207 -0.000 5.960) 6.356 4.835 ( -2.313 0.000 2.318) 3.274 4.842 ( 0.283 -0.000 -4.111) 4.121 4.898 ( 0.169 -0.000 1.349) 1.359 4.918 ( -2.167 0.000 -3.237) 3.895 4.947 ( -2.683 0.000 1.932) 3.306 5.035 ( -0.299 0.000 -1.826) 1.851 5.087 ( -1.812 0.000 -1.944) 2.657 5.114 ( -1.464 0.000 -0.704) 1.624 5.171 ( 1.542 -0.000 0.783) 1.729 5.202 ( -0.746 0.000 1.390) 1.578 5.253 ( -2.812 0.000 -0.426) 2.844 5.262 ( -5.089 0.000 0.091) 5.089 5.291 ( -3.515 0.000 -0.524) 3.554 5.316 ( -1.710 0.000 1.087) 2.026 5.381 ( 1.999 -0.000 0.373) 2.034 5.386 ( -0.877 0.000 1.456) 1.700 5.404 ( 0.438 -0.000 0.009) 0.438 5.499 ( 0.774 -0.000 -2.353) 2.477 5.513 ( 2.553 -0.000 3.641) 4.447 5.583 ( -2.880 0.000 -1.563) 3.277 5.625 ( -0.542 0.000 1.085) 1.213 5.631 ( -0.524 0.000 -0.864) 1.011 5.637 ( 1.518 -0.000 -1.426) 2.083 5.719 ( -6.377 0.000 7.328) 9.714 5.926 ( 0.283 -0.000 -3.671) 3.682 6.132 ( 5.821 -0.000 4.348) 7.266 6.142 ( 2.113 -0.000 -7.366) 7.664 6.374 ( 9.276 -0.000 3.723) 9.995 6.507 ( 11.332 -0.000 -0.660) 11.351 6.946 ( -9.339 0.000 1.781) 9.507 7.313 ( -14.226 0.000 -5.265) 15.169 7.395 ( 5.127 -0.000 -0.088) 5.128 7.422 ( -9.359 0.000 2.502) 9.688 7.794 ( -1.680 0.000 -2.718) 3.195 ======================= Grid point 11 (7/57) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 19.036 2.724 -1.452) 19.285 1.192 ( 18.737 -12.657 -5.636) 23.303 1.512 ( 11.443 0.002 -12.611) 17.029 1.631 ( 0.745 -2.943 6.815) 7.460 1.788 ( 3.824 2.583 -2.503) 5.249 1.833 ( -8.984 2.518 1.527) 9.454 1.852 ( 3.280 -1.096 4.746) 5.872 1.947 ( -0.537 -0.494 2.656) 2.754 2.004 ( 10.620 0.632 4.544) 11.569 2.034 ( -5.700 3.365 -0.308) 6.626 2.068 ( 2.124 -6.121 1.105) 6.573 2.093 ( -3.869 -1.383 2.695) 4.914 2.160 ( -9.618 5.656 1.659) 11.280 2.238 ( -3.059 4.552 1.332) 5.644 2.276 ( -6.531 -2.084 -1.247) 6.968 2.315 ( -5.372 -2.860 1.012) 6.170 2.343 ( -1.100 3.774 -2.243) 4.526 2.382 ( -5.771 1.363 1.714) 6.173 2.417 ( -5.038 -1.805 -2.541) 5.924 2.443 ( -2.343 -1.133 0.600) 2.671 2.552 ( -0.964 1.709 -1.183) 2.291 2.616 ( -3.582 -0.685 6.264) 7.248 2.744 ( 0.768 3.981 2.533) 4.781 2.922 ( 8.788 -0.777 -8.784) 12.449 2.998 ( 4.942 -4.119 -7.735) 10.061 3.063 ( 1.998 -0.000 -1.635) 2.582 3.176 ( 1.922 -0.094 4.850) 5.218 3.370 ( -1.812 0.550 1.292) 2.293 3.451 ( -8.394 9.283 -2.350) 12.734 3.503 ( 5.852 1.784 3.304) 6.953 3.637 ( -3.244 -8.854 -4.949) 10.649 3.707 ( -2.976 0.332 1.610) 3.400 3.772 ( -2.356 1.250 2.018) 3.344 4.703 ( 3.601 -0.031 -0.424) 3.626 4.780 ( 1.054 -0.488 2.945) 3.166 4.806 ( -0.561 -0.801 -0.102) 0.983 4.828 ( -3.088 0.063 -0.265) 3.100 4.850 ( -2.249 -1.478 -3.199) 4.181 4.898 ( -0.536 -0.215 2.314) 2.385 4.920 ( -2.259 -1.571 1.014) 2.933 5.035 ( 0.064 0.914 -0.183) 0.935 5.060 ( -0.221 -0.210 -2.511) 2.529 5.079 ( -2.415 -0.172 -0.196) 2.429 5.159 ( -2.333 0.772 0.863) 2.605 5.172 ( -2.342 1.736 -0.090) 2.917 5.177 ( -2.976 2.170 -0.646) 3.739 5.234 ( -2.340 -2.382 0.467) 3.372 5.258 ( 0.416 -0.338 0.782) 0.948 5.300 ( 0.474 1.423 0.011) 1.500 5.372 ( -0.411 2.074 -0.542) 2.182 5.406 ( 0.328 -0.568 0.356) 0.746 5.410 ( 0.445 0.398 1.321) 1.449 5.484 ( -1.083 1.064 -1.454) 2.102 5.521 ( -3.487 -0.787 -0.882) 3.682 5.553 ( 0.818 0.004 -0.724) 1.092 5.591 ( -1.822 0.060 0.971) 2.065 5.631 ( -1.661 0.585 5.557) 5.829 5.641 ( 2.322 3.224 0.139) 3.976 5.756 ( 3.668 -4.852 4.270) 7.432 5.917 ( 2.600 2.583 -7.122) 8.010 6.157 ( 3.223 0.452 -2.479) 4.091 6.278 ( 7.430 -4.443 2.080) 8.904 6.552 ( 7.777 -3.217 4.099) 9.361 6.629 ( -1.251 0.185 1.952) 2.326 6.793 ( -4.756 1.117 -3.291) 5.890 7.049 ( -13.448 2.209 -0.667) 13.644 7.262 ( -8.799 3.203 0.257) 9.368 7.487 ( 5.401 -0.625 -0.442) 5.455 7.744 ( -3.299 0.079 -2.532) 4.159 ======================= Grid point 12 (8/57) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 15.233 0.132 -1.163) 15.278 1.541 ( 11.703 -8.755 -2.356) 14.804 1.616 ( -9.268 3.249 4.023) 10.614 1.657 ( 3.459 -0.451 -3.034) 4.623 1.698 ( 0.485 -1.330 -1.270) 1.902 1.803 ( -2.181 -0.005 -0.580) 2.256 1.828 ( -3.261 1.424 -3.277) 4.837 1.889 ( -5.624 0.399 5.975) 8.216 1.953 ( 1.361 -0.294 1.243) 1.866 1.965 ( -7.603 -0.775 2.496) 8.040 1.998 ( -3.067 -3.098 -3.168) 5.389 2.042 ( 1.749 -1.262 -3.700) 4.283 2.101 ( -7.389 0.140 -1.866) 7.622 2.204 ( -5.436 2.985 -4.018) 7.389 2.236 ( -0.339 -0.032 5.127) 5.138 2.272 ( -1.480 -0.901 0.956) 1.979 2.323 ( 1.008 3.060 1.825) 3.703 2.342 ( -4.231 -1.566 -1.088) 4.641 2.377 ( 0.926 -0.462 -0.302) 1.078 2.530 ( 4.772 0.037 -3.128) 5.706 2.564 ( 5.837 2.395 4.375) 7.677 2.689 ( 7.914 -4.731 9.206) 13.029 2.756 ( 6.283 2.954 6.330) 9.395 2.999 ( -0.053 2.753 -4.882) 5.605 3.073 ( 0.090 3.181 -3.920) 5.049 3.113 ( 2.300 -1.188 -0.853) 2.726 3.137 ( -8.164 9.477 -1.970) 12.663 3.215 ( 4.817 -0.305 -3.765) 6.122 3.360 ( -1.854 -2.207 3.381) 4.442 3.555 ( 1.826 2.491 0.023) 3.089 3.606 ( -4.247 0.862 -0.983) 4.444 3.640 ( -5.155 -7.634 -5.516) 10.737 3.791 ( 0.583 -0.502 4.780) 4.841 4.743 ( -1.928 0.349 -0.838) 2.131 4.760 ( 1.759 -1.096 -0.025) 2.073 4.797 ( 0.409 -1.002 0.766) 1.326 4.817 ( -0.725 -0.945 -0.425) 1.265 4.879 ( 2.800 -0.722 -0.364) 2.914 4.911 ( -0.562 -1.341 0.998) 1.764 4.926 ( 1.136 -2.288 2.587) 3.636 5.010 ( -1.151 1.055 0.072) 1.563 5.034 ( -2.087 0.568 -0.544) 2.231 5.069 ( -0.940 -1.485 -0.807) 1.934 5.102 ( -1.931 2.947 0.484) 3.557 5.126 ( -1.570 -1.169 -2.749) 3.374 5.133 ( -0.450 0.485 -1.115) 1.297 5.221 ( -1.598 -1.637 0.295) 2.307 5.275 ( 0.238 0.560 2.792) 2.857 5.308 ( 1.970 1.610 -1.286) 2.850 5.324 ( -1.238 2.682 -2.037) 3.588 5.394 ( -0.849 1.818 1.575) 2.551 5.425 ( -0.201 -1.238 1.777) 2.175 5.461 ( -0.745 -0.789 -1.305) 1.697 5.478 ( -1.922 -0.956 -0.528) 2.211 5.555 ( -2.138 -2.208 -0.805) 3.177 5.572 ( 0.700 1.144 0.269) 1.368 5.633 ( 0.059 -0.357 -1.061) 1.121 5.650 ( 3.112 5.439 6.971) 9.374 5.813 ( 1.992 3.873 -3.239) 5.427 5.998 ( 6.635 -4.713 -0.696) 8.168 6.204 ( 1.864 -1.359 1.116) 2.563 6.390 ( -13.234 1.515 -0.862) 13.348 6.493 ( 3.835 -9.748 -2.009) 10.666 6.696 ( 4.155 -0.791 2.370) 4.849 6.744 ( -3.824 0.986 3.248) 5.113 6.940 ( 2.873 2.810 2.083) 4.526 7.083 ( -7.730 4.047 -3.325) 9.338 7.570 ( 4.176 -0.106 -0.601) 4.220 7.682 ( -2.953 -0.046 -1.779) 3.448 ======================= Grid point 13 (9/57) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -2.546 14.667 -5.988) 16.046 1.502 ( -8.262 -0.217 8.791) 12.066 1.537 ( -1.722 -4.110 3.764) 5.833 1.625 ( -7.324 6.004 -0.260) 9.474 1.776 ( 2.640 -3.996 0.278) 4.797 1.792 ( 1.769 -1.122 -2.485) 3.250 1.834 ( -0.578 -0.929 6.260) 6.355 1.880 ( 1.576 -3.312 -0.514) 3.704 1.907 ( -2.384 -4.313 -2.389) 5.477 1.939 ( 3.075 -0.976 -3.824) 5.003 2.035 ( 0.327 -4.901 -0.457) 4.933 2.077 ( 0.915 -2.506 -3.066) 4.064 2.111 ( -0.555 -1.897 -1.225) 2.325 2.133 ( 7.881 -4.260 -4.509) 10.030 2.256 ( -1.512 4.065 0.565) 4.374 2.298 ( 1.224 -6.012 5.638) 8.332 2.299 ( 2.052 -1.593 -0.354) 2.622 2.352 ( 1.523 -1.161 1.037) 2.178 2.385 ( -0.149 -1.139 -0.650) 1.320 2.524 ( -9.046 10.312 -4.581) 14.462 2.594 ( 0.949 3.946 2.726) 4.889 2.654 ( -4.316 8.599 -5.667) 11.166 2.750 ( -0.786 0.914 9.130) 9.210 2.983 ( 2.308 0.404 -3.351) 4.089 3.027 ( -2.039 2.199 1.872) 3.535 3.116 ( 9.392 -2.514 0.037) 9.723 3.212 ( -0.343 1.628 6.099) 6.322 3.248 ( 6.003 3.269 0.612) 6.863 3.408 ( 1.946 -1.213 -3.573) 4.246 3.521 ( 0.190 2.170 -0.577) 2.253 3.586 ( 0.933 -3.025 -2.251) 3.884 3.617 ( -3.819 -8.077 -5.008) 10.242 3.795 ( -2.283 -0.239 4.167) 4.757 4.732 ( -1.663 0.020 0.063) 1.664 4.778 ( 1.571 -0.191 1.635) 2.276 4.819 ( -0.087 -1.773 -0.277) 1.796 4.836 ( 2.227 -0.389 0.080) 2.262 4.906 ( -1.432 2.158 -1.086) 2.809 4.933 ( 3.336 0.018 0.618) 3.393 4.958 ( 1.430 -0.845 0.318) 1.691 4.994 ( -0.131 -0.160 -0.420) 0.468 5.016 ( -0.382 -2.215 0.603) 2.327 5.064 ( -0.410 -1.583 -0.336) 1.670 5.074 ( 0.225 -0.417 -0.960) 1.071 5.128 ( 0.846 -1.787 -0.998) 2.214 5.143 ( 0.257 -2.415 -1.369) 2.788 5.211 ( -1.198 -0.089 0.605) 1.345 5.241 ( -1.663 1.509 0.222) 2.257 5.306 ( 0.443 0.194 0.080) 0.491 5.328 ( 1.955 1.213 -2.066) 3.092 5.375 ( -0.227 0.812 2.836) 2.959 5.438 ( 0.036 -1.253 0.962) 1.580 5.446 ( -0.996 -0.864 -2.112) 2.490 5.487 ( 0.038 -2.228 0.655) 2.322 5.542 ( -1.117 -1.525 1.753) 2.578 5.576 ( 0.489 0.555 -1.883) 2.023 5.628 ( 0.986 1.281 -2.746) 3.187 5.677 ( 2.505 3.938 7.084) 8.483 5.790 ( 1.519 3.712 -3.773) 5.507 6.064 ( -2.582 1.172 -2.513) 3.789 6.091 ( -12.007 3.663 2.180) 12.742 6.319 ( 2.723 -7.354 1.271) 7.944 6.614 ( -0.408 -5.651 -1.663) 5.905 6.736 ( 0.588 4.143 0.151) 4.187 6.800 ( 9.390 -6.624 5.649) 12.805 6.853 ( -8.888 5.900 -0.622) 10.686 7.072 ( 6.838 -3.192 -1.872) 7.775 7.574 ( -1.543 3.561 -1.310) 4.096 7.688 ( 2.336 -3.014 -0.345) 3.829 ======================= Grid point 14 (10/57) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -4.478 19.955 -10.316) 22.906 1.281 ( -15.505 9.964 -3.812) 18.821 1.460 ( -3.849 2.265 12.499) 13.273 1.597 ( -2.336 -3.715 13.028) 13.747 1.712 ( -4.780 6.673 -9.765) 12.757 1.827 ( -0.942 -1.153 1.222) 1.926 1.864 ( -2.221 3.571 1.406) 4.434 1.905 ( -8.979 8.836 -0.540) 12.609 1.937 ( 1.178 -2.820 -0.424) 3.086 1.997 ( 0.946 2.217 -2.770) 3.672 2.086 ( 3.237 -3.470 -1.943) 5.128 2.101 ( 3.440 -7.165 -0.323) 7.954 2.178 ( 5.302 -5.645 0.758) 7.781 2.228 ( 1.186 -2.848 -0.528) 3.130 2.265 ( 6.550 -5.239 0.929) 8.438 2.288 ( 4.158 -5.568 -3.778) 7.910 2.360 ( 3.447 -1.855 0.491) 3.945 2.376 ( 0.561 -1.017 -3.090) 3.302 2.404 ( 1.130 -5.737 -0.594) 5.877 2.465 ( 2.864 -9.184 3.336) 10.182 2.573 ( 0.068 0.219 0.099) 0.250 2.684 ( 5.952 4.411 -4.860) 8.860 2.768 ( 1.528 1.447 10.240) 10.454 2.931 ( -1.877 5.637 -5.069) 7.810 2.948 ( -5.304 1.017 5.213) 7.506 3.103 ( -3.621 4.433 6.906) 8.970 3.254 ( -1.927 4.643 -8.257) 9.667 3.324 ( 2.150 -0.228 -1.019) 2.390 3.393 ( 2.026 -1.559 -1.914) 3.193 3.550 ( 4.417 3.862 0.982) 5.949 3.588 ( -2.600 -8.006 -5.721) 10.177 3.735 ( 4.787 -6.016 3.445) 8.425 3.756 ( -1.974 -0.355 2.087) 2.895 4.668 ( -3.635 1.912 -0.252) 4.115 4.803 ( -2.260 2.041 -1.479) 3.385 4.814 ( 1.038 0.119 -0.725) 1.272 4.871 ( 0.928 -1.159 0.388) 1.535 4.888 ( 1.582 -0.741 2.359) 2.936 4.965 ( -0.251 0.029 1.079) 1.108 4.988 ( -0.252 -0.524 -1.942) 2.027 5.007 ( 0.861 0.527 -0.912) 1.361 5.034 ( 1.916 -0.662 1.334) 2.427 5.099 ( 1.658 -2.689 0.260) 3.170 5.107 ( 2.262 -3.336 -0.080) 4.032 5.155 ( 0.992 -0.284 -0.445) 1.124 5.187 ( 2.617 -3.631 0.167) 4.479 5.206 ( 0.064 -1.542 0.108) 1.547 5.237 ( 0.097 -2.769 -0.812) 2.887 5.310 ( 0.521 0.129 -0.394) 0.665 5.336 ( 0.804 0.715 -1.569) 1.903 5.381 ( -0.046 0.036 2.114) 2.115 5.433 ( -0.617 -0.193 -1.180) 1.346 5.453 ( 0.083 -0.636 0.463) 0.792 5.504 ( -0.337 -1.579 0.181) 1.625 5.562 ( 1.639 -0.172 0.408) 1.698 5.582 ( 0.500 -2.881 -0.631) 2.991 5.629 ( 0.667 1.016 -0.415) 1.284 5.683 ( 0.235 2.935 3.131) 4.298 5.776 ( 0.447 1.830 -2.912) 3.468 5.903 ( -5.465 -0.729 -4.070) 6.853 6.013 ( -0.322 5.813 5.820) 8.232 6.355 ( -2.388 1.890 2.059) 3.677 6.622 ( -7.647 7.407 -0.472) 10.657 6.640 ( -5.747 6.040 0.474) 8.350 6.751 ( 6.244 -7.969 -2.935) 10.541 7.073 ( 9.992 -12.541 0.249) 16.037 7.238 ( 7.365 -6.128 1.885) 9.765 7.491 ( -2.937 4.657 -0.707) 5.551 7.760 ( 2.503 -2.887 -0.471) 3.850 ======================= Grid point 15 (11/57) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -7.084 19.986 -12.999) 24.872 0.850 ( -14.172 18.512 -11.719) 26.094 1.280 ( -19.149 32.445 5.726) 38.107 1.472 ( -0.361 -0.147 14.286) 14.291 1.584 ( -1.945 2.670 -15.119) 15.475 1.658 ( 0.731 -0.280 18.120) 18.137 1.798 ( -1.644 2.160 -4.693) 5.421 1.959 ( 0.098 -1.324 0.260) 1.353 1.964 ( 1.536 -2.083 -0.382) 2.616 2.120 ( 3.948 -6.362 -1.199) 7.582 2.155 ( 2.499 -2.410 0.462) 3.502 2.210 ( 1.661 -7.433 -2.251) 7.942 2.266 ( 1.853 -1.820 0.221) 2.606 2.316 ( 3.320 -5.339 0.210) 6.291 2.364 ( 1.912 -3.579 -0.766) 4.130 2.400 ( 3.153 -3.728 0.373) 4.896 2.442 ( -0.938 -4.245 -0.680) 4.400 2.457 ( 6.887 -2.145 -1.463) 7.360 2.537 ( 5.949 -8.022 3.440) 10.563 2.597 ( -1.290 -10.839 -0.114) 10.916 2.626 ( 7.298 -3.670 0.337) 8.175 2.699 ( 1.479 1.020 -3.944) 4.334 2.793 ( -2.272 4.589 3.883) 6.427 2.837 ( -8.669 -0.927 10.136) 13.370 2.871 ( 4.513 3.348 -3.661) 6.707 3.060 ( -0.017 5.473 -2.214) 5.904 3.131 ( -2.923 1.583 -3.924) 5.143 3.268 ( -1.447 4.336 -1.702) 4.877 3.438 ( -0.349 -1.363 -4.417) 4.635 3.508 ( -4.213 4.115 2.751) 6.501 3.650 ( 1.075 -5.497 -0.309) 5.610 3.736 ( 1.081 1.243 0.257) 1.668 3.883 ( 3.625 -5.122 1.544) 6.463 4.602 ( -2.450 1.257 0.201) 2.761 4.732 ( -1.555 3.388 -1.668) 4.084 4.834 ( 1.010 -1.171 -1.680) 2.283 4.885 ( 0.094 -0.398 -0.779) 0.880 4.907 ( -1.302 1.073 3.915) 4.263 4.959 ( 0.634 0.120 -2.041) 2.140 4.965 ( -1.815 -0.875 1.395) 2.451 5.020 ( 0.763 -1.836 0.441) 2.037 5.065 ( 0.685 0.013 -0.083) 0.690 5.145 ( 2.309 -0.760 -0.707) 2.532 5.165 ( 1.411 0.694 1.425) 2.122 5.202 ( 0.620 -4.900 0.657) 4.983 5.219 ( 0.381 -1.409 -0.609) 1.581 5.266 ( 1.899 -2.382 -0.398) 3.072 5.285 ( 1.361 -3.678 0.063) 3.922 5.326 ( 0.980 -2.117 -0.485) 2.382 5.335 ( 0.185 0.110 -0.970) 0.994 5.373 ( -1.603 -0.645 -0.205) 1.740 5.419 ( -0.885 0.114 0.267) 0.932 5.458 ( 0.414 0.387 -1.021) 1.168 5.528 ( 3.067 -0.156 0.678) 3.145 5.605 ( 1.508 -2.235 -0.351) 2.719 5.618 ( 0.798 1.233 1.758) 2.291 5.625 ( 0.153 -1.604 0.281) 1.636 5.657 ( -1.066 1.541 1.380) 2.327 5.736 ( -4.121 -4.330 -2.425) 6.451 5.907 ( 5.158 0.979 -2.448) 5.793 6.016 ( 4.141 3.981 4.388) 7.228 6.266 ( -4.556 4.073 0.926) 6.180 6.407 ( -7.781 7.979 -1.585) 11.257 6.471 ( -5.588 9.785 0.018) 11.268 6.935 ( 5.120 -8.676 -0.679) 10.098 7.334 ( 7.228 -12.166 -1.709) 14.254 7.394 ( -1.688 1.616 0.767) 2.459 7.422 ( 4.131 -4.969 2.060) 6.782 7.807 ( 0.725 -1.476 -0.624) 1.759 ======================= Grid point 16 (12/57) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -0.000 19.581 -0.000) 19.581 0.545 ( -0.000 28.131 -0.000) 28.131 0.753 ( -0.000 39.478 -0.000) 39.478 1.517 ( 0.000 -1.297 0.000) 1.297 1.522 ( 0.000 -0.412 0.000) 0.412 1.710 ( -0.000 0.448 -0.000) 0.448 1.728 ( -0.000 3.510 -0.000) 3.510 1.971 ( 0.000 -1.013 0.000) 1.013 1.984 ( 0.000 -0.485 0.000) 0.485 2.179 ( 0.000 -2.213 0.000) 2.213 2.207 ( 0.000 -0.409 0.000) 0.409 2.289 ( 0.000 -7.879 0.000) 7.879 2.303 ( 0.000 -4.635 0.000) 4.635 2.413 ( 0.000 -4.007 0.000) 4.007 2.435 ( 0.000 -5.533 0.000) 5.533 2.444 ( 0.000 -0.430 0.000) 0.430 2.465 ( 0.000 -4.941 0.000) 4.941 2.568 ( 0.000 -0.866 0.000) 0.866 2.584 ( 0.000 -1.739 0.000) 1.739 2.659 ( -0.000 0.974 -0.000) 0.974 2.682 ( -0.000 0.095 -0.000) 0.095 2.719 ( -0.000 5.728 -0.000) 5.728 2.759 ( 0.000 -7.014 0.000) 7.014 2.836 ( 0.000 -11.279 0.000) 11.279 2.903 ( -0.000 0.495 -0.000) 0.495 2.998 ( -0.000 3.128 -0.000) 3.128 3.123 ( 0.000 -1.798 0.000) 1.798 3.225 ( -0.000 2.904 -0.000) 2.904 3.394 ( -0.000 3.314 -0.000) 3.314 3.419 ( -0.000 7.016 -0.000) 7.016 3.704 ( 0.000 -4.174 0.000) 4.174 3.738 ( -0.000 0.643 -0.000) 0.643 3.953 ( 0.000 -3.122 0.000) 3.122 4.566 ( -0.000 1.343 -0.000) 1.343 4.690 ( -0.000 2.321 -0.000) 2.321 4.857 ( 0.000 -1.160 0.000) 1.160 4.872 ( -0.000 0.193 -0.000) 0.193 4.901 ( -0.000 0.893 -0.000) 0.893 4.929 ( -0.000 0.839 -0.000) 0.839 4.995 ( 0.000 -2.385 0.000) 2.385 5.039 ( 0.000 -0.166 0.000) 0.166 5.076 ( 0.000 -1.596 0.000) 1.596 5.168 ( -0.000 1.639 -0.000) 1.639 5.168 ( -0.000 0.487 -0.000) 0.487 5.216 ( -0.000 0.153 -0.000) 0.153 5.259 ( 0.000 -4.982 0.000) 4.982 5.292 ( 0.000 -2.032 0.000) 2.032 5.316 ( 0.000 -0.084 0.000) 0.084 5.333 ( -0.000 0.328 -0.000) 0.328 5.363 ( 0.000 -1.783 0.000) 1.783 5.363 ( 0.000 -2.076 0.000) 2.076 5.407 ( -0.000 0.602 -0.000) 0.602 5.457 ( -0.000 0.576 -0.000) 0.576 5.573 ( 0.000 -0.999 0.000) 0.999 5.623 ( -0.000 1.503 -0.000) 1.503 5.624 ( -0.000 0.346 -0.000) 0.346 5.632 ( -0.000 1.132 -0.000) 1.132 5.652 ( 0.000 -2.855 0.000) 2.855 5.772 ( 0.000 -11.075 0.000) 11.075 5.968 ( 0.000 -1.731 0.000) 1.731 6.045 ( -0.000 2.814 -0.000) 2.814 6.179 ( -0.000 2.718 -0.000) 2.718 6.242 ( -0.000 9.133 -0.000) 9.133 6.315 ( -0.000 11.403 -0.000) 11.403 7.049 ( 0.000 -6.366 0.000) 6.366 7.337 ( -0.000 3.533 -0.000) 3.533 7.495 ( 0.000 -8.800 0.000) 8.800 7.545 ( 0.000 -8.091 0.000) 8.091 7.810 ( -0.000 0.630 -0.000) 0.630 ======================= Grid point 19 (13/57) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 16.980 -0.000 -3.946) 17.432 1.403 ( 16.373 -0.000 -4.174) 16.897 1.608 ( -4.450 0.000 3.352) 5.572 1.657 ( 2.212 -0.000 -0.316) 2.234 1.718 ( -1.940 0.000 -2.027) 2.805 1.787 ( -3.562 0.000 0.371) 3.582 1.868 ( -6.912 0.000 3.819) 7.897 1.891 ( -8.256 0.000 -1.728) 8.435 1.927 ( -8.825 0.000 0.761) 8.858 1.943 ( 5.038 -0.000 6.956) 8.589 2.005 ( 1.826 -0.000 -5.465) 5.762 2.027 ( -7.966 0.000 -6.743) 10.437 2.144 ( -6.826 0.000 4.913) 8.410 2.147 ( -5.756 0.000 2.329) 6.210 2.228 ( -4.322 0.000 -1.118) 4.465 2.299 ( -3.529 0.000 -0.555) 3.573 2.335 ( -2.039 0.000 -7.348) 7.626 2.342 ( 7.880 -0.000 1.894) 8.104 2.385 ( -2.493 0.000 -0.071) 2.494 2.537 ( 7.442 -0.000 -1.699) 7.634 2.601 ( 11.156 -0.000 3.703) 11.755 2.621 ( 0.708 -0.000 13.133) 13.152 2.806 ( 3.654 -0.000 11.597) 12.159 3.018 ( 3.900 -0.000 -7.026) 8.035 3.054 ( 4.957 -0.000 -5.658) 7.522 3.110 ( 7.886 -0.000 -3.412) 8.592 3.218 ( 2.799 -0.000 -0.845) 2.924 3.337 ( -4.596 0.000 4.103) 6.161 3.391 ( -8.791 0.000 -5.433) 10.334 3.412 ( -8.881 0.000 -7.234) 11.454 3.595 ( 2.566 -0.000 1.829) 3.151 3.633 ( -5.415 0.000 1.919) 5.745 3.782 ( 0.281 -0.000 2.085) 2.104 4.746 ( -2.443 0.000 -1.166) 2.707 4.748 ( 0.455 -0.000 -0.007) 0.455 4.786 ( 0.576 -0.000 0.494) 0.759 4.808 ( 0.751 -0.000 0.103) 0.758 4.871 ( 3.407 -0.000 -0.439) 3.435 4.886 ( -0.680 0.000 1.046) 1.248 4.904 ( 0.734 -0.000 4.017) 4.084 5.022 ( -2.014 0.000 -0.258) 2.031 5.045 ( -1.859 0.000 -0.412) 1.904 5.048 ( -0.021 0.000 -1.938) 1.938 5.100 ( -2.517 0.000 -1.605) 2.985 5.151 ( -2.052 0.000 -1.610) 2.608 5.155 ( -2.859 0.000 -1.203) 3.102 5.186 ( -1.195 0.000 1.500) 1.918 5.274 ( 1.093 -0.000 2.551) 2.775 5.328 ( 1.751 -0.000 -1.106) 2.071 5.378 ( -0.124 0.000 -1.017) 1.024 5.393 ( -1.511 0.000 -0.289) 1.538 5.422 ( 0.091 -0.000 1.204) 1.208 5.454 ( -3.254 0.000 0.190) 3.260 5.456 ( -2.293 0.000 -0.220) 2.304 5.531 ( -0.715 0.000 -3.040) 3.123 5.596 ( 0.259 -0.000 1.992) 2.009 5.613 ( -0.605 0.000 0.489) 0.778 5.755 ( 4.163 -0.000 3.657) 5.541 5.814 ( 5.930 -0.000 8.513) 10.375 5.967 ( 4.143 -0.000 -7.196) 8.303 6.177 ( 4.045 -0.000 -10.389) 11.148 6.359 ( 0.129 -0.000 3.972) 3.974 6.431 ( -17.044 0.000 2.028) 17.164 6.686 ( 7.549 -0.000 5.100) 9.110 6.754 ( -3.006 0.000 3.507) 4.619 6.971 ( 2.163 -0.000 0.238) 2.176 7.127 ( -8.854 0.000 -3.950) 9.695 7.566 ( 4.704 -0.000 -1.332) 4.889 7.683 ( -3.117 0.000 -1.987) 3.696 ======================= Grid point 20 (14/57) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 4.229 2.520 2.192) 5.389 1.510 ( -1.906 1.599 2.744) 3.704 1.565 ( -4.116 4.406 1.125) 6.133 1.647 ( 9.081 -5.924 -2.309) 11.085 1.721 ( -4.888 3.540 0.384) 6.047 1.736 ( -0.963 -3.252 4.140) 5.352 1.753 ( -6.348 -1.868 -2.609) 7.112 1.837 ( -2.850 -3.354 3.337) 5.523 1.873 ( 3.150 -1.372 -0.768) 3.521 1.929 ( -1.116 -1.697 0.635) 2.128 1.986 ( -3.763 0.783 -0.441) 3.869 2.054 ( 4.298 1.660 -5.834) 7.434 2.073 ( 2.307 -0.365 -2.753) 3.610 2.146 ( -2.889 -0.162 -2.430) 3.779 2.160 ( -1.187 -5.424 5.083) 7.528 2.266 ( -1.818 -1.988 0.124) 2.697 2.294 ( 0.204 0.284 -4.894) 4.906 2.326 ( -1.642 0.527 0.194) 1.735 2.407 ( 0.899 0.914 -2.183) 2.531 2.614 ( 4.241 2.296 -2.607) 5.482 2.659 ( 2.227 1.649 6.257) 6.843 2.729 ( 0.825 -1.437 7.534) 7.714 2.931 ( -5.185 11.519 -3.421) 13.088 3.028 ( 1.741 3.641 -4.830) 6.294 3.056 ( 3.162 5.907 2.428) 7.127 3.119 ( 1.413 -0.259 0.147) 1.444 3.205 ( 2.084 -1.343 3.778) 4.519 3.298 ( -1.125 0.760 3.418) 3.678 3.363 ( 8.109 -4.297 -2.551) 9.525 3.382 ( -5.468 -10.944 -5.263) 13.318 3.555 ( -2.249 1.876 0.245) 2.939 3.603 ( -1.155 0.480 -0.021) 1.251 3.776 ( -1.959 -0.970 0.120) 2.189 4.721 ( -0.578 -0.862 -0.032) 1.038 4.765 ( 0.918 -0.672 2.666) 2.899 4.806 ( -0.136 0.361 -0.241) 0.454 4.820 ( 1.185 -0.958 0.030) 1.524 4.909 ( 2.203 -1.048 0.666) 2.529 4.933 ( 3.083 0.048 -0.132) 3.086 4.947 ( 2.822 -0.754 2.278) 3.705 4.985 ( -2.828 -0.856 -1.630) 3.375 4.996 ( -2.170 0.958 -0.092) 2.374 5.048 ( -0.109 -0.344 -1.115) 1.172 5.077 ( -0.732 -1.636 -4.729) 5.057 5.105 ( -0.750 1.710 1.610) 2.466 5.118 ( -1.088 -0.477 -1.621) 2.010 5.182 ( -1.123 -1.561 1.305) 2.324 5.304 ( 1.495 0.155 2.206) 2.669 5.317 ( -1.931 3.825 -0.886) 4.375 5.353 ( 1.377 1.078 -2.400) 2.970 5.381 ( -1.360 -0.941 0.237) 1.671 5.417 ( -1.127 -1.297 -0.533) 1.799 5.422 ( -0.862 -0.163 1.072) 1.385 5.446 ( -0.954 -1.921 2.178) 3.057 5.523 ( 0.314 -0.352 -1.413) 1.490 5.595 ( 0.380 1.046 -0.412) 1.186 5.617 ( -0.543 -1.287 -0.051) 1.398 5.786 ( 2.478 4.963 3.501) 6.560 5.894 ( 4.044 6.953 -0.312) 8.049 6.073 ( 1.470 -1.486 -2.722) 3.432 6.114 ( -9.283 -4.163 -0.507) 10.187 6.216 ( 1.633 1.667 -1.119) 2.588 6.423 ( -0.467 -10.417 -1.341) 10.514 6.753 ( 0.321 -0.102 9.989) 9.995 6.796 ( 4.498 1.512 4.309) 6.410 6.941 ( -9.292 2.628 -1.134) 9.723 7.042 ( 4.538 -0.318 -5.821) 7.388 7.626 ( 1.443 1.031 -1.602) 2.390 7.639 ( -0.122 -1.134 -1.368) 1.781 ======================= Grid point 21 (15/57) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -5.934 12.809 -5.180) 15.037 1.443 ( -2.798 6.793 7.383) 10.416 1.518 ( -4.603 4.623 4.746) 8.067 1.589 ( 1.109 3.912 1.809) 4.450 1.739 ( -1.356 -4.856 1.121) 5.165 1.791 ( 0.655 -2.593 2.497) 3.659 1.834 ( 2.130 -4.431 2.777) 5.646 1.867 ( 5.512 -3.857 0.910) 6.788 1.920 ( 0.582 0.068 -4.090) 4.132 1.960 ( 0.693 -5.619 -2.624) 6.240 2.015 ( 1.112 -1.542 -2.624) 3.240 2.025 ( 2.496 -5.834 -0.733) 6.387 2.095 ( 2.668 -2.867 -3.297) 5.119 2.194 ( 3.854 -3.743 -2.406) 5.887 2.223 ( -0.219 -4.379 0.166) 4.387 2.287 ( -1.259 -5.747 2.761) 6.499 2.303 ( 3.001 -1.859 0.478) 3.562 2.353 ( 2.714 -1.340 -0.655) 3.096 2.387 ( -1.000 0.829 -4.193) 4.389 2.453 ( -12.747 22.429 -2.557) 25.924 2.608 ( -1.909 3.219 1.637) 4.085 2.740 ( -0.319 0.603 5.073) 5.118 2.778 ( 3.460 1.272 -1.807) 4.106 2.981 ( -0.093 3.209 -0.342) 3.228 3.060 ( -0.236 5.743 -0.014) 5.748 3.169 ( -2.468 1.734 3.082) 4.312 3.278 ( 3.671 -2.888 1.186) 4.819 3.322 ( 1.782 0.810 -3.041) 3.616 3.368 ( -6.613 -12.537 -4.644) 14.916 3.424 ( -1.398 2.086 4.149) 4.850 3.599 ( 1.343 -1.077 0.868) 1.928 3.620 ( 6.282 -3.286 0.791) 7.134 3.749 ( -0.152 -0.213 -1.676) 1.696 4.703 ( -2.318 1.341 -0.469) 2.718 4.782 ( -0.666 -1.505 0.202) 1.658 4.826 ( 1.943 -0.798 1.188) 2.413 4.844 ( -0.398 -2.889 1.841) 3.449 4.893 ( -2.129 2.502 -1.934) 3.813 4.949 ( 0.123 -1.856 -0.544) 1.938 4.972 ( -1.293 -1.735 -0.410) 2.202 4.984 ( -0.049 0.476 0.826) 0.954 5.036 ( 1.714 -1.896 0.534) 2.611 5.051 ( 3.570 -0.413 -0.878) 3.700 5.077 ( 1.747 -1.364 -1.483) 2.667 5.115 ( 1.163 -0.762 0.339) 1.431 5.138 ( 1.787 -2.269 0.028) 2.888 5.184 ( -0.752 -1.619 0.840) 1.973 5.249 ( -1.165 3.461 -0.330) 3.667 5.316 ( -0.083 0.416 -0.465) 0.629 5.348 ( -0.629 0.417 -0.377) 0.844 5.380 ( -0.199 -0.620 0.653) 0.922 5.414 ( -0.641 -1.174 -0.559) 1.450 5.438 ( 1.607 -1.353 0.180) 2.108 5.458 ( -0.267 -2.287 1.422) 2.707 5.537 ( 0.801 -0.281 -0.162) 0.864 5.585 ( -0.469 0.724 -1.669) 1.879 5.617 ( -0.452 -1.439 -0.169) 1.517 5.762 ( -1.260 3.254 -0.192) 3.494 5.849 ( -2.886 5.662 0.412) 6.369 5.933 ( 2.309 4.578 -3.024) 5.952 6.147 ( 0.634 8.201 5.789) 10.058 6.315 ( 4.011 -6.687 3.661) 8.615 6.545 ( 2.906 -10.526 -5.064) 12.037 6.732 ( -8.505 2.529 -5.572) 10.477 6.781 ( -0.546 4.852 1.102) 5.005 6.873 ( 3.538 -5.227 7.168) 9.551 7.131 ( 4.101 -4.919 0.050) 6.404 7.576 ( -1.812 3.858 -0.987) 4.375 7.696 ( 2.314 -3.430 -1.554) 4.420 ======================= Grid point 22 (16/57) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -13.392 15.111 -10.202) 22.623 1.255 ( -0.302 20.300 -4.746) 20.850 1.501 ( 0.325 3.920 11.871) 12.506 1.625 ( 1.321 2.275 -0.642) 2.708 1.690 ( -1.394 4.628 5.626) 7.417 1.812 ( 0.497 -1.188 -0.704) 1.467 1.874 ( -4.656 12.469 1.620) 13.408 1.907 ( -0.050 5.375 1.507) 5.582 1.944 ( 0.646 -1.154 0.287) 1.354 2.006 ( -3.963 -0.303 -4.349) 5.892 2.046 ( 1.844 -7.985 0.463) 8.208 2.101 ( 2.261 -3.457 -0.378) 4.148 2.168 ( 4.473 -9.265 -1.349) 10.377 2.227 ( 3.586 -4.617 -1.269) 5.983 2.260 ( 1.851 -9.108 -1.852) 9.477 2.308 ( -0.917 -7.729 0.245) 7.787 2.340 ( -1.753 -0.589 -1.862) 2.624 2.354 ( 3.689 -3.804 0.181) 5.302 2.427 ( 4.142 -2.806 -0.536) 5.032 2.452 ( 5.638 -5.461 4.195) 8.900 2.586 ( 0.432 -1.213 0.235) 1.308 2.730 ( -4.614 -2.319 5.476) 7.527 2.764 ( 0.006 3.148 -7.467) 8.104 2.965 ( 1.080 6.397 -5.859) 8.741 2.977 ( -1.316 7.560 10.137) 12.714 3.132 ( 0.496 2.318 5.122) 5.644 3.203 ( -4.202 4.817 -7.748) 10.045 3.335 ( -1.655 1.842 0.098) 2.478 3.374 ( -2.147 -6.880 -3.172) 7.875 3.462 ( 1.970 -6.759 -1.877) 7.286 3.579 ( -5.474 -1.381 2.427) 6.145 3.744 ( 2.916 -6.065 3.102) 7.410 3.804 ( 5.753 2.206 -1.448) 6.329 4.638 ( -2.368 2.262 -0.198) 3.280 4.778 ( -1.240 -0.569 -0.504) 1.454 4.829 ( 0.268 2.546 -2.330) 3.461 4.872 ( 0.846 -0.941 -0.376) 1.320 4.886 ( -0.223 -3.863 3.659) 5.326 4.939 ( -2.398 -0.426 -0.392) 2.467 4.965 ( -1.474 -0.330 -0.416) 1.566 4.973 ( -0.417 -3.490 0.630) 3.571 5.056 ( -0.119 -1.768 -0.505) 1.842 5.117 ( 1.976 0.027 -0.624) 2.072 5.129 ( 2.180 -1.621 1.072) 2.921 5.171 ( 2.647 -2.570 -0.159) 3.693 5.190 ( 1.586 -2.127 -0.250) 2.665 5.210 ( 2.208 -2.085 1.259) 3.288 5.226 ( 0.042 -0.475 -0.313) 0.570 5.306 ( -0.757 -0.739 -0.813) 1.334 5.329 ( -1.248 -0.356 -0.136) 1.305 5.374 ( -1.094 0.150 0.203) 1.122 5.411 ( -0.730 -0.423 0.319) 0.903 5.471 ( 1.552 0.483 -1.778) 2.409 5.500 ( 2.053 -2.688 0.559) 3.429 5.543 ( -1.249 -3.492 -0.412) 3.732 5.573 ( -0.734 -1.032 -0.444) 1.342 5.632 ( 0.818 -0.371 0.580) 1.070 5.703 ( -1.740 2.283 -1.488) 3.233 5.773 ( -0.250 6.110 1.741) 6.358 5.964 ( 5.848 5.043 -0.414) 7.734 6.121 ( 3.073 6.473 4.840) 8.647 6.338 ( -2.207 3.647 -0.944) 4.366 6.538 ( -7.276 4.852 -2.648) 9.138 6.628 ( -2.912 3.433 2.281) 5.047 6.767 ( 4.025 -5.138 -2.386) 6.950 7.070 ( 5.752 -14.752 -0.288) 15.836 7.251 ( 1.698 -8.813 2.587) 9.341 7.499 ( -1.642 5.294 -0.514) 5.567 7.756 ( 1.200 -3.682 -1.150) 4.040 ======================= Grid point 23 (17/57) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -0.000 19.171 -0.000) 19.171 1.041 ( -0.000 24.266 -0.000) 24.266 1.442 ( -0.000 24.481 -0.000) 24.481 1.544 ( -0.000 3.277 -0.000) 3.277 1.550 ( -0.000 14.251 -0.000) 14.251 1.729 ( -0.000 1.672 -0.000) 1.672 1.792 ( -0.000 2.624 -0.000) 2.624 1.953 ( 0.000 -0.678 0.000) 0.678 1.953 ( 0.000 -3.024 0.000) 3.024 2.054 ( 0.000 -10.475 0.000) 10.475 2.133 ( 0.000 -7.774 0.000) 7.774 2.182 ( 0.000 -3.443 0.000) 3.443 2.249 ( 0.000 -1.850 0.000) 1.850 2.313 ( 0.000 -5.404 0.000) 5.404 2.334 ( 0.000 -4.465 0.000) 4.465 2.360 ( 0.000 -7.680 0.000) 7.680 2.372 ( 0.000 -8.274 0.000) 8.274 2.447 ( 0.000 -10.090 0.000) 10.090 2.508 ( 0.000 -4.184 0.000) 4.184 2.614 ( 0.000 -3.323 0.000) 3.323 2.620 ( 0.000 -7.515 0.000) 7.515 2.683 ( 0.000 -3.363 0.000) 3.363 2.722 ( -0.000 3.554 -0.000) 3.554 2.867 ( -0.000 8.528 -0.000) 8.528 2.944 ( -0.000 4.956 -0.000) 4.956 3.098 ( -0.000 5.990 -0.000) 5.990 3.135 ( -0.000 2.024 -0.000) 2.024 3.293 ( -0.000 3.046 -0.000) 3.046 3.401 ( 0.000 -2.988 0.000) 2.988 3.489 ( -0.000 0.803 -0.000) 0.803 3.584 ( 0.000 -8.161 0.000) 8.161 3.787 ( -0.000 3.509 -0.000) 3.509 3.863 ( 0.000 -5.452 0.000) 5.452 4.598 ( -0.000 1.992 -0.000) 1.992 4.750 ( -0.000 3.250 -0.000) 3.250 4.825 ( 0.000 -1.402 0.000) 1.402 4.882 ( -0.000 0.603 -0.000) 0.603 4.903 ( 0.000 -0.788 0.000) 0.788 4.932 ( 0.000 -1.745 0.000) 1.745 4.954 ( 0.000 -0.624 0.000) 0.624 5.015 ( 0.000 -3.710 0.000) 3.710 5.061 ( 0.000 -0.603 0.000) 0.603 5.154 ( 0.000 -1.165 0.000) 1.165 5.156 ( 0.000 -4.073 0.000) 4.073 5.203 ( -0.000 1.605 -0.000) 1.605 5.213 ( 0.000 -0.908 0.000) 0.908 5.238 ( 0.000 -3.307 0.000) 3.307 5.286 ( 0.000 -5.108 0.000) 5.108 5.315 ( 0.000 -0.564 0.000) 0.564 5.319 ( 0.000 -2.119 0.000) 2.119 5.352 ( -0.000 1.222 -0.000) 1.222 5.405 ( 0.000 -0.273 0.000) 0.273 5.472 ( -0.000 1.005 -0.000) 1.005 5.556 ( 0.000 -0.863 0.000) 0.863 5.572 ( 0.000 -4.636 0.000) 4.636 5.582 ( 0.000 -5.696 0.000) 5.696 5.640 ( -0.000 0.147 -0.000) 0.147 5.666 ( -0.000 2.567 -0.000) 2.567 5.718 ( -0.000 5.601 -0.000) 5.601 5.984 ( -0.000 3.204 -0.000) 3.204 6.117 ( -0.000 4.462 -0.000) 4.462 6.257 ( -0.000 5.673 -0.000) 5.673 6.399 ( -0.000 7.253 -0.000) 7.253 6.524 ( -0.000 10.016 -0.000) 10.016 6.887 ( 0.000 -9.990 0.000) 9.990 7.268 ( 0.000 -14.664 0.000) 14.664 7.355 ( 0.000 -8.889 0.000) 8.889 7.436 ( -0.000 4.073 -0.000) 4.073 7.793 ( 0.000 -2.474 0.000) 2.474 ======================= Grid point 28 (18/57) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 1.132 -0.000 9.857) 9.922 1.536 ( 0.979 -0.000 3.871) 3.993 1.612 ( -8.331 0.000 -5.280) 9.863 1.663 ( -4.212 0.000 2.619) 4.960 1.708 ( 4.823 -0.000 -2.264) 5.328 1.721 ( 3.854 -0.000 -0.155) 3.857 1.726 ( 3.598 -0.000 4.534) 5.788 1.800 ( 1.033 -0.000 0.773) 1.290 1.853 ( 0.320 -0.000 2.136) 2.159 1.986 ( -0.651 0.000 0.082) 0.656 1.999 ( 7.093 -0.000 -0.486) 7.110 2.023 ( -4.831 0.000 -2.093) 5.265 2.070 ( -1.887 0.000 -5.966) 6.257 2.118 ( 2.098 -0.000 0.408) 2.138 2.173 ( 2.127 -0.000 -2.196) 3.057 2.236 ( 0.007 -0.000 1.669) 1.669 2.287 ( 1.010 -0.000 -3.649) 3.786 2.328 ( 2.150 -0.000 -1.402) 2.567 2.396 ( -0.880 0.000 -3.772) 3.873 2.653 ( -4.264 0.000 7.139) 8.315 2.660 ( -0.841 0.000 -0.075) 0.844 2.797 ( 5.645 -0.000 -5.468) 7.859 2.936 ( -8.831 0.000 -4.936) 10.117 2.938 ( -5.181 0.000 -0.972) 5.271 3.078 ( -3.546 0.000 0.445) 3.574 3.132 ( 1.182 -0.000 -1.475) 1.890 3.198 ( 3.245 -0.000 -0.741) 3.328 3.274 ( -4.684 0.000 4.719) 6.649 3.335 ( 6.806 -0.000 7.121) 9.851 3.450 ( -2.728 0.000 5.856) 6.460 3.562 ( -2.829 0.000 -1.802) 3.355 3.608 ( 4.952 -0.000 -2.230) 5.431 3.750 ( 3.095 -0.000 -3.605) 4.752 4.709 ( -0.509 0.000 -0.629) 0.809 4.785 ( -0.361 0.000 2.661) 2.686 4.788 ( -2.092 0.000 0.962) 2.302 4.829 ( 0.993 -0.000 0.115) 0.999 4.910 ( -2.465 0.000 -3.447) 4.238 4.936 ( -0.824 0.000 0.851) 1.184 4.948 ( -0.429 0.000 -0.223) 0.484 5.008 ( 3.324 -0.000 2.285) 4.034 5.009 ( -1.042 0.000 -1.514) 1.839 5.037 ( 4.331 -0.000 -0.994) 4.443 5.082 ( -1.470 0.000 -0.172) 1.480 5.084 ( 2.757 -0.000 -2.490) 3.715 5.134 ( 2.240 -0.000 2.337) 3.237 5.162 ( -1.241 0.000 1.515) 1.959 5.307 ( -2.251 0.000 -0.864) 2.411 5.317 ( -0.372 0.000 -2.188) 2.220 5.346 ( -2.153 0.000 1.761) 2.782 5.362 ( 0.408 -0.000 -1.431) 1.488 5.405 ( 0.261 -0.000 1.103) 1.134 5.419 ( 0.753 -0.000 -0.585) 0.953 5.438 ( 0.366 -0.000 2.835) 2.858 5.543 ( 1.899 -0.000 -1.876) 2.669 5.583 ( -1.415 0.000 -0.788) 1.619 5.604 ( -0.611 0.000 -0.269) 0.668 5.790 ( -3.269 0.000 -2.397) 4.054 5.908 ( -5.394 0.000 1.182) 5.522 6.060 ( 5.934 -0.000 2.840) 6.579 6.167 ( 7.446 -0.000 2.486) 7.850 6.313 ( -1.209 0.000 0.893) 1.503 6.348 ( 9.173 -0.000 -5.496) 10.693 6.729 ( -6.105 0.000 -5.529) 8.237 6.828 ( -4.660 0.000 8.899) 10.045 6.868 ( 1.243 -0.000 5.033) 5.184 7.077 ( 1.619 -0.000 -3.511) 3.866 7.622 ( -0.063 0.000 -1.348) 1.349 7.651 ( 0.882 -0.000 -1.602) 1.828 ======================= Grid point 30 (19/57) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -9.638 11.683 -7.875) 17.070 1.541 ( 2.986 9.437 4.826) 11.012 1.617 ( 3.988 4.179 5.675) 8.098 1.649 ( 0.882 -1.381 3.565) 3.924 1.699 ( -0.013 -0.529 4.713) 4.743 1.775 ( -1.070 -1.615 0.295) 1.959 1.839 ( 2.059 -3.757 -2.023) 4.738 1.891 ( 3.856 -4.104 -0.760) 5.682 1.908 ( -0.149 -3.093 0.244) 3.106 1.929 ( 1.805 0.500 -0.521) 1.944 1.976 ( 1.312 -3.929 -2.474) 4.824 2.033 ( -1.071 -0.444 -3.369) 3.563 2.089 ( 0.246 -6.273 -0.685) 6.315 2.181 ( -0.455 -3.288 -1.933) 3.841 2.189 ( 2.365 -2.136 1.765) 3.643 2.268 ( 0.237 -3.148 -1.185) 3.372 2.335 ( 4.686 -0.241 0.465) 4.715 2.367 ( 0.380 0.502 -2.493) 2.571 2.389 ( 3.008 -1.217 2.432) 4.055 2.532 ( -3.827 20.111 -2.683) 20.647 2.579 ( -4.847 0.375 2.424) 5.432 2.709 ( -3.769 3.282 1.326) 5.170 2.824 ( 1.647 2.032 -6.517) 7.022 3.009 ( -2.096 -11.826 -0.758) 12.034 3.089 ( 1.564 3.377 6.872) 7.815 3.119 ( -1.628 -1.717 -1.515) 2.810 3.202 ( -2.006 -0.530 2.539) 3.279 3.243 ( -1.435 -1.848 -3.109) 3.891 3.356 ( -1.955 1.829 -0.745) 2.779 3.435 ( 0.190 1.216 1.076) 1.635 3.540 ( -3.313 -2.895 -0.889) 4.489 3.623 ( 0.202 -4.064 3.572) 5.414 3.856 ( 7.360 1.704 -2.073) 7.834 4.675 ( -2.565 1.229 -0.820) 2.960 4.757 ( -1.198 -0.538 0.252) 1.337 4.795 ( -0.448 -3.667 1.290) 3.913 4.854 ( 1.595 -0.362 -0.306) 1.664 4.882 ( -0.414 0.742 -1.657) 1.862 4.914 ( -2.236 -0.918 1.052) 2.636 4.936 ( -1.020 -0.746 -0.876) 1.538 4.970 ( -1.610 0.504 -0.912) 1.918 5.040 ( -0.346 0.393 1.163) 1.276 5.107 ( 3.872 -0.645 0.857) 4.018 5.117 ( 4.030 -1.430 -0.989) 4.389 5.132 ( 0.990 -0.031 -0.142) 1.001 5.148 ( 0.417 -1.686 0.236) 1.753 5.182 ( 1.028 -0.966 3.312) 3.599 5.254 ( -1.498 2.068 -1.074) 2.771 5.292 ( -1.975 -0.446 -0.590) 2.109 5.319 ( -1.653 -1.003 -0.937) 2.148 5.370 ( 0.394 -0.238 -0.144) 0.483 5.410 ( -0.106 0.125 1.216) 1.227 5.448 ( 1.822 -1.520 -0.090) 2.374 5.466 ( 1.617 -0.946 0.078) 1.875 5.526 ( -1.671 0.577 -2.885) 3.384 5.557 ( -1.867 -0.660 -0.661) 2.088 5.625 ( 1.899 -0.216 0.634) 2.013 5.739 ( -1.093 1.198 -1.517) 2.221 5.870 ( 0.186 2.985 2.758) 4.068 6.098 ( 5.120 8.360 1.618) 9.936 6.223 ( -1.307 2.307 5.966) 6.529 6.389 ( 8.766 0.052 -1.920) 8.974 6.490 ( 1.406 -4.057 -6.161) 7.510 6.616 ( -3.124 -1.440 -5.603) 6.574 6.806 ( -0.609 -0.916 3.070) 3.262 6.866 ( -2.174 -1.167 6.278) 6.746 7.105 ( -0.241 -5.675 -0.323) 5.689 7.592 ( -0.583 4.428 -0.828) 4.542 7.679 ( 0.538 -4.164 -1.204) 4.368 ======================= Grid point 31 (20/57) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.000 17.153 -0.000) 17.153 1.442 ( -0.000 17.890 -0.000) 17.890 1.587 ( -0.000 6.081 -0.000) 6.081 1.642 ( -0.000 5.941 -0.000) 5.941 1.757 ( -0.000 0.626 -0.000) 0.626 1.806 ( 0.000 -5.510 0.000) 5.510 1.838 ( 0.000 -5.747 0.000) 5.747 1.884 ( 0.000 -2.278 0.000) 2.278 1.955 ( 0.000 -0.672 0.000) 0.672 2.012 ( 0.000 -4.313 0.000) 4.313 2.035 ( 0.000 -5.551 0.000) 5.551 2.077 ( -0.000 5.426 -0.000) 5.426 2.162 ( 0.000 -9.215 0.000) 9.215 2.198 ( 0.000 -6.723 0.000) 6.723 2.203 ( -0.000 6.997 -0.000) 6.997 2.246 ( 0.000 -1.903 0.000) 1.903 2.291 ( -0.000 1.084 -0.000) 1.084 2.393 ( -0.000 2.047 -0.000) 2.047 2.445 ( 0.000 -2.626 0.000) 2.626 2.486 ( 0.000 -5.741 0.000) 5.741 2.541 ( 0.000 -3.414 0.000) 3.414 2.656 ( -0.000 0.007 -0.000) 0.007 2.800 ( -0.000 3.836 -0.000) 3.836 3.006 ( -0.000 4.733 -0.000) 4.733 3.063 ( -0.000 6.948 -0.000) 6.948 3.152 ( 0.000 -3.822 0.000) 3.822 3.191 ( -0.000 3.094 -0.000) 3.094 3.252 ( 0.000 -9.604 0.000) 9.604 3.327 ( -0.000 0.848 -0.000) 0.848 3.461 ( 0.000 -3.837 0.000) 3.837 3.493 ( -0.000 0.474 -0.000) 0.474 3.704 ( 0.000 -7.743 0.000) 7.743 3.890 ( -0.000 3.549 -0.000) 3.549 4.635 ( -0.000 1.706 -0.000) 1.706 4.756 ( 0.000 -1.345 0.000) 1.345 4.845 ( 0.000 -5.356 0.000) 5.356 4.857 ( -0.000 3.072 -0.000) 3.072 4.888 ( 0.000 -0.412 0.000) 0.412 4.889 ( 0.000 -2.081 0.000) 2.081 4.935 ( 0.000 -1.881 0.000) 1.881 4.953 ( -0.000 0.187 -0.000) 0.187 5.042 ( 0.000 -1.030 0.000) 1.030 5.129 ( 0.000 -0.004 0.000) 0.004 5.146 ( -0.000 0.220 -0.000) 0.220 5.181 ( 0.000 -2.211 0.000) 2.211 5.183 ( 0.000 -2.279 0.000) 2.279 5.199 ( 0.000 -2.677 0.000) 2.677 5.232 ( -0.000 0.446 -0.000) 0.446 5.284 ( 0.000 -1.432 0.000) 1.432 5.306 ( 0.000 -0.384 0.000) 0.384 5.371 ( -0.000 0.545 -0.000) 0.545 5.406 ( -0.000 0.417 -0.000) 0.417 5.489 ( 0.000 -2.968 0.000) 2.968 5.493 ( -0.000 1.163 -0.000) 1.163 5.508 ( 0.000 -3.070 0.000) 3.070 5.540 ( 0.000 -0.735 0.000) 0.735 5.640 ( 0.000 -0.015 0.000) 0.015 5.715 ( -0.000 2.350 -0.000) 2.350 5.839 ( -0.000 5.736 -0.000) 5.736 6.081 ( -0.000 6.931 -0.000) 6.931 6.194 ( -0.000 3.199 -0.000) 3.199 6.397 ( -0.000 9.292 -0.000) 9.292 6.494 ( -0.000 0.818 -0.000) 0.818 6.604 ( 0.000 -3.668 0.000) 3.668 6.785 ( -0.000 3.474 -0.000) 3.474 6.972 ( 0.000 -15.934 0.000) 15.934 7.173 ( 0.000 -9.047 0.000) 9.047 7.535 ( -0.000 5.403 -0.000) 5.403 7.725 ( 0.000 -4.447 0.000) 4.447 ======================= Grid point 39 (21/57) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.000 -0.000 0.000) 0.000 1.610 ( -0.000 0.000 -0.000) 0.000 1.671 ( -0.000 0.000 -0.000) 0.000 1.685 ( 0.000 -0.000 0.000) 0.000 1.709 ( -0.000 0.000 -0.000) 0.000 1.729 ( -0.000 0.000 -0.000) 0.000 1.861 ( -0.000 0.000 -0.000) 0.000 1.906 ( -0.000 0.000 -0.000) 0.000 1.921 ( -0.000 0.000 -0.000) 0.000 1.934 ( -0.000 0.000 -0.000) 0.000 1.989 ( 0.000 -0.000 0.000) 0.000 2.009 ( -0.000 0.000 -0.000) 0.000 2.018 ( -0.000 0.000 -0.000) 0.000 2.129 ( -0.000 0.000 -0.000) 0.000 2.229 ( -0.000 0.000 -0.000) 0.000 2.247 ( -0.000 0.000 -0.000) 0.000 2.358 ( -0.000 0.000 -0.000) 0.000 2.418 ( -0.000 0.000 -0.000) 0.000 2.430 ( -0.000 0.000 -0.000) 0.000 2.499 ( -0.000 0.000 -0.000) 0.000 2.598 ( -0.000 0.000 -0.000) 0.000 2.783 ( -0.000 0.000 -0.000) 0.000 2.806 ( -0.000 0.000 -0.000) 0.000 2.840 ( -0.000 0.000 -0.000) 0.000 3.096 ( -0.000 0.000 -0.000) 0.000 3.174 ( 0.000 -0.000 0.000) 0.000 3.183 ( -0.000 0.000 -0.000) 0.000 3.211 ( -0.000 0.000 -0.000) 0.000 3.338 ( -0.000 0.000 -0.000) 0.000 3.426 ( -0.000 0.000 -0.000) 0.000 3.510 ( -0.000 0.000 -0.000) 0.000 3.607 ( -0.000 0.000 -0.000) 0.000 3.925 ( -0.000 0.000 -0.000) 0.000 4.653 ( -0.000 0.000 -0.000) 0.000 4.741 ( -0.000 0.000 -0.000) 0.000 4.781 ( -0.000 0.000 -0.000) 0.000 4.866 ( -0.000 0.000 -0.000) 0.000 4.882 ( -0.000 0.000 -0.000) 0.000 4.887 ( -0.000 0.000 -0.000) 0.000 4.924 ( -0.000 0.000 -0.000) 0.000 4.957 ( -0.000 0.000 -0.000) 0.000 5.038 ( -0.000 0.000 -0.000) 0.000 5.131 ( -0.000 0.000 -0.000) 0.000 5.150 ( -0.000 0.000 -0.000) 0.000 5.151 ( 0.000 -0.000 0.000) 0.000 5.161 ( -0.000 0.000 -0.000) 0.000 5.173 ( -0.000 0.000 -0.000) 0.000 5.236 ( -0.000 0.000 -0.000) 0.000 5.270 ( -0.000 0.000 -0.000) 0.000 5.302 ( -0.000 0.000 -0.000) 0.000 5.375 ( -0.000 0.000 -0.000) 0.000 5.414 ( -0.000 0.000 -0.000) 0.000 5.462 ( -0.000 0.000 -0.000) 0.000 5.474 ( -0.000 0.000 -0.000) 0.000 5.507 ( -0.000 0.000 -0.000) 0.000 5.532 ( -0.000 0.000 -0.000) 0.000 5.640 ( -0.000 0.000 -0.000) 0.000 5.740 ( -0.000 0.000 -0.000) 0.000 5.897 ( -0.000 0.000 -0.000) 0.000 6.191 ( -0.000 0.000 -0.000) 0.000 6.225 ( -0.000 0.000 -0.000) 0.000 6.416 ( -0.000 0.000 -0.000) 0.000 6.550 ( 0.000 -0.000 0.000) 0.000 6.590 ( -0.000 0.000 -0.000) 0.000 6.753 ( -0.000 0.000 -0.000) 0.000 6.858 ( -0.000 0.000 -0.000) 0.000 7.065 ( -0.000 0.000 -0.000) 0.000 7.625 ( 0.000 -0.000 0.000) 0.000 7.643 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 69 (22/57) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -7.979 0.000 25.288) 26.517 0.633 ( 9.114 -0.000 25.305) 26.897 0.932 ( 3.362 -0.000 38.808) 38.953 1.191 ( 6.322 -0.000 -20.507) 21.459 1.208 ( -7.742 0.000 -19.432) 20.918 1.826 ( -0.967 0.000 -3.333) 3.470 1.837 ( -1.389 0.000 3.691) 3.943 1.847 ( 0.415 -0.000 -27.962) 27.965 1.971 ( -0.428 0.000 -0.858) 0.959 1.975 ( 0.581 -0.000 -0.411) 0.711 2.222 ( 2.130 -0.000 0.297) 2.151 2.249 ( -0.852 0.000 3.418) 3.522 2.382 ( 2.616 -0.000 0.274) 2.630 2.400 ( -3.718 0.000 0.122) 3.720 2.417 ( 1.146 -0.000 2.206) 2.486 2.502 ( 1.673 -0.000 -0.209) 1.686 2.539 ( -2.564 0.000 -1.020) 2.759 2.581 ( -2.939 0.000 0.221) 2.947 2.594 ( -3.124 0.000 -0.342) 3.143 2.605 ( 0.234 -0.000 0.571) 0.617 2.628 ( 3.898 -0.000 -1.299) 4.109 2.630 ( 3.423 -0.000 -2.156) 4.045 2.865 ( -0.232 0.000 -0.677) 0.716 2.892 ( 0.464 -0.000 0.779) 0.906 2.964 ( -3.265 0.000 -0.150) 3.268 3.190 ( 7.203 -0.000 -0.025) 7.203 3.244 ( -3.286 0.000 3.336) 4.682 3.283 ( -4.836 0.000 0.104) 4.837 3.283 ( 0.282 -0.000 1.360) 1.388 3.452 ( 2.027 -0.000 19.118) 19.225 3.738 ( 0.209 -0.000 -0.236) 0.315 3.744 ( 0.029 -0.000 0.253) 0.254 3.903 ( -0.107 0.000 -13.352) 13.352 4.554 ( 0.375 -0.000 -0.125) 0.396 4.625 ( -0.518 0.000 1.065) 1.184 4.816 ( 1.599 -0.000 -2.468) 2.941 4.858 ( 1.260 -0.000 -1.103) 1.675 4.929 ( 0.262 -0.000 0.499) 0.563 4.930 ( -0.796 0.000 0.258) 0.836 5.002 ( -0.309 0.000 -1.085) 1.128 5.055 ( -1.554 0.000 0.601) 1.666 5.141 ( -1.161 0.000 0.628) 1.320 5.143 ( 0.277 -0.000 1.160) 1.193 5.175 ( 0.643 -0.000 -1.272) 1.425 5.209 ( -1.415 0.000 3.552) 3.824 5.307 ( -0.935 0.000 -0.100) 0.940 5.310 ( 0.974 -0.000 -1.155) 1.511 5.313 ( 0.353 -0.000 -0.920) 0.985 5.324 ( 0.474 -0.000 0.052) 0.477 5.334 ( 1.588 -0.000 -0.719) 1.743 5.345 ( 1.773 -0.000 -3.033) 3.513 5.469 ( 1.891 -0.000 3.875) 4.312 5.514 ( -2.150 0.000 1.878) 2.855 5.540 ( -2.445 0.000 -2.063) 3.199 5.557 ( -0.738 0.000 -1.825) 1.968 5.618 ( -0.349 0.000 0.238) 0.423 5.637 ( -0.731 0.000 0.423) 0.845 5.702 ( -0.103 0.000 0.752) 0.759 5.949 ( 5.234 -0.000 -1.601) 5.473 5.999 ( 6.982 -0.000 2.174) 7.312 6.067 ( -9.472 0.000 -2.698) 9.848 6.070 ( -6.754 0.000 1.706) 6.966 6.149 ( 2.574 -0.000 -0.449) 2.613 6.177 ( 3.129 -0.000 0.900) 3.255 7.168 ( 0.167 -0.000 3.668) 3.672 7.301 ( 0.043 -0.000 -0.001) 0.043 7.425 ( -0.121 0.000 -4.829) 4.831 7.695 ( -0.266 0.000 2.328) 2.343 7.839 ( 0.129 -0.000 -0.557) 0.572 ======================= Grid point 70 (23/57) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 8.755 -2.961 17.437) 19.735 0.845 ( 1.207 -14.063 21.659) 25.852 1.007 ( -5.587 -2.591 -21.468) 22.334 1.232 ( 10.744 6.301 -19.086) 22.790 1.403 ( 24.830 -6.161 27.795) 37.776 1.819 ( 0.361 -0.907 0.962) 1.370 1.849 ( 0.733 0.004 0.771) 1.064 1.880 ( 6.246 -7.255 -18.424) 20.763 1.981 ( 1.592 0.375 0.231) 1.652 2.023 ( 3.626 -5.236 -6.215) 8.898 2.228 ( -1.620 1.370 3.063) 3.726 2.253 ( 0.930 1.592 -0.232) 1.858 2.299 ( -5.957 2.706 -0.887) 6.602 2.372 ( -5.282 1.869 -0.196) 5.606 2.397 ( -1.155 0.853 0.928) 1.710 2.424 ( -5.754 4.095 0.480) 7.079 2.437 ( -5.398 3.776 -1.049) 6.671 2.492 ( -4.511 0.405 -0.384) 4.546 2.545 ( -2.818 -1.239 0.998) 3.236 2.613 ( 0.736 -0.118 -0.156) 0.761 2.665 ( -2.519 2.521 -1.245) 3.775 2.726 ( 1.960 0.401 -0.402) 2.040 2.759 ( -5.423 2.529 -0.094) 5.984 2.825 ( -5.135 6.587 -3.137) 8.922 2.924 ( -2.209 -1.660 1.955) 3.384 3.094 ( -4.683 3.663 4.206) 7.283 3.261 ( 3.213 -4.680 -5.888) 8.179 3.344 ( 3.265 -0.108 4.690) 5.715 3.389 ( 4.377 -2.984 6.498) 8.384 3.540 ( 1.795 -0.685 11.120) 11.285 3.713 ( -2.822 1.159 0.065) 3.052 3.735 ( 0.138 0.467 -0.010) 0.487 3.807 ( -3.710 2.390 -12.318) 13.085 4.610 ( 3.994 1.670 0.262) 4.337 4.670 ( 4.034 -4.242 -0.774) 5.905 4.814 ( -0.378 2.144 -2.572) 3.370 4.850 ( -0.206 -1.026 -2.118) 2.362 4.906 ( -2.268 -0.580 0.077) 2.343 4.933 ( -0.043 -1.674 0.984) 1.942 4.989 ( -1.002 0.334 0.158) 1.068 5.056 ( 0.797 0.417 2.112) 2.296 5.107 ( -2.539 0.703 0.851) 2.768 5.133 ( -0.785 0.803 0.661) 1.303 5.183 ( 0.141 0.397 -0.374) 0.564 5.196 ( -1.022 -0.449 1.314) 1.724 5.277 ( -2.363 1.344 -0.667) 2.799 5.306 ( -1.626 1.305 -0.939) 2.287 5.315 ( 0.733 2.960 -1.633) 3.459 5.320 ( -0.629 -0.568 -0.405) 0.939 5.351 ( 1.655 0.313 -0.614) 1.793 5.390 ( 2.101 -2.015 -1.828) 3.438 5.450 ( -2.887 2.620 1.129) 4.059 5.481 ( -3.197 -0.831 1.399) 3.588 5.521 ( 1.469 -0.123 1.672) 2.229 5.565 ( 0.964 -0.684 -1.097) 1.612 5.620 ( 0.339 0.642 0.533) 0.901 5.635 ( 0.420 -0.193 1.139) 1.229 5.677 ( -1.773 1.717 0.673) 2.558 5.856 ( -6.155 6.878 -4.344) 10.201 5.936 ( -2.623 2.561 2.859) 4.649 6.041 ( -1.585 -7.081 -2.429) 7.652 6.123 ( 5.283 1.669 5.387) 7.728 6.286 ( 9.538 -3.680 -2.626) 10.555 6.315 ( 8.212 -6.862 0.182) 10.703 7.109 ( -6.143 4.121 2.340) 7.759 7.335 ( 2.624 -1.592 -0.257) 3.080 7.350 ( -5.584 2.240 -3.408) 6.915 7.662 ( -8.111 4.474 4.660) 10.369 7.763 ( -2.268 -0.810 -2.586) 3.534 ======================= Grid point 71 (24/57) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 11.965 -7.183 -1.965) 14.093 1.039 ( 9.987 -13.521 -0.292) 16.812 1.092 ( 10.458 -8.401 6.042) 14.712 1.311 ( 12.001 4.360 -14.128) 19.043 1.813 ( -2.037 -0.869 0.763) 2.342 1.846 ( -0.577 1.192 1.456) 1.968 1.902 ( 12.657 -1.884 10.166) 16.343 1.984 ( 3.524 -2.569 3.708) 5.725 2.028 ( 4.863 -0.662 6.021) 7.767 2.108 ( -0.249 0.705 -3.419) 3.500 2.150 ( -3.754 -0.491 -3.824) 5.381 2.213 ( -3.292 -0.940 -0.825) 3.521 2.239 ( -0.459 -2.021 -1.562) 2.595 2.255 ( -5.588 6.795 2.826) 9.240 2.287 ( -1.577 3.305 0.247) 3.671 2.331 ( -2.733 0.919 -2.005) 3.512 2.386 ( -7.032 2.733 -0.335) 7.552 2.414 ( -0.340 -1.920 -5.683) 6.009 2.469 ( -6.575 1.818 -1.734) 7.039 2.514 ( -5.475 0.724 -0.561) 5.551 2.586 ( -2.994 1.967 -2.316) 4.266 2.626 ( -5.859 5.516 0.522) 8.064 2.694 ( -0.793 1.627 -0.560) 1.894 2.747 ( 2.127 3.139 1.172) 3.968 2.965 ( 2.409 -3.604 1.085) 4.469 3.076 ( 0.724 -0.230 6.667) 6.710 3.318 ( -1.569 -2.350 -3.689) 4.647 3.370 ( 1.064 -0.937 1.568) 2.113 3.480 ( 2.790 1.589 4.516) 5.541 3.502 ( -8.204 3.355 0.535) 8.879 3.660 ( -3.506 -1.959 -0.392) 4.036 3.697 ( -2.365 3.348 -8.065) 9.047 3.771 ( 4.159 -0.270 2.409) 4.814 4.660 ( 3.244 -0.275 0.882) 3.373 4.743 ( 0.459 -1.312 -3.599) 3.858 4.807 ( 2.531 -0.684 0.676) 2.707 4.851 ( -0.016 -0.288 -2.332) 2.349 4.874 ( -2.954 -1.838 0.047) 3.479 4.967 ( -0.553 -0.600 0.027) 0.816 4.973 ( 0.278 -1.690 2.320) 2.884 5.034 ( -3.486 1.873 0.521) 3.992 5.071 ( -1.654 0.249 2.088) 2.675 5.120 ( -0.841 -0.081 1.010) 1.317 5.158 ( -2.061 1.541 0.574) 2.637 5.177 ( -1.082 2.052 -2.625) 3.503 5.209 ( -2.965 1.656 -0.997) 3.540 5.243 ( -0.860 2.758 0.012) 2.889 5.279 ( -1.680 2.027 -0.622) 2.705 5.305 ( -1.455 -0.463 -0.589) 1.637 5.354 ( -0.178 2.634 -0.148) 2.644 5.409 ( -0.206 1.107 0.072) 1.129 5.433 ( 1.919 -0.449 -0.556) 2.048 5.462 ( -0.849 -2.033 1.568) 2.705 5.521 ( -1.232 0.226 -0.966) 1.582 5.579 ( -0.877 -1.310 0.547) 1.669 5.599 ( -1.796 2.434 -0.396) 3.050 5.616 ( -1.859 1.827 -0.547) 2.663 5.678 ( 2.093 2.197 0.662) 3.105 5.744 ( 1.906 1.378 -2.750) 3.618 5.923 ( 0.007 -1.139 6.160) 6.264 6.082 ( -0.627 -7.272 -3.202) 7.970 6.233 ( 9.006 2.099 5.211) 10.615 6.459 ( 8.968 -2.492 -4.795) 10.470 6.524 ( 7.925 -7.448 0.667) 10.896 6.909 ( -11.686 7.446 -0.666) 13.873 7.184 ( -8.973 4.120 -0.529) 9.888 7.423 ( 4.017 -3.176 -0.093) 5.122 7.445 ( -11.296 5.808 3.617) 13.207 7.743 ( -1.932 -0.442 -1.431) 2.444 ======================= Grid point 72 (25/57) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 12.156 -5.142 -0.836) 13.225 1.394 ( 7.429 -12.665 6.438) 16.033 1.399 ( 17.055 -6.350 -0.148) 18.199 1.454 ( 13.939 -0.405 -8.632) 16.401 1.756 ( -4.924 6.617 -3.338) 8.898 1.779 ( -3.868 -0.981 -0.894) 4.090 1.866 ( -3.685 0.023 3.506) 5.086 1.966 ( -4.254 2.343 -0.474) 4.879 2.016 ( -8.826 4.633 0.778) 9.999 2.091 ( -3.369 1.930 0.563) 3.924 2.114 ( -1.520 1.994 -0.803) 2.632 2.155 ( -4.960 3.628 5.037) 7.946 2.174 ( 0.051 -0.989 4.009) 4.130 2.196 ( -7.648 2.679 -6.358) 10.300 2.212 ( -2.128 2.153 1.232) 3.268 2.294 ( 1.447 -1.066 -4.444) 4.793 2.311 ( -1.722 -0.191 2.336) 2.908 2.399 ( -6.496 1.664 -0.251) 6.710 2.449 ( 0.803 -4.749 -0.691) 4.866 2.484 ( 2.155 6.040 0.678) 6.449 2.537 ( 0.109 -0.178 2.996) 3.003 2.642 ( 12.354 -3.234 1.094) 12.817 2.716 ( 6.477 -5.021 -8.040) 11.480 2.812 ( 5.682 -0.283 3.913) 6.905 3.038 ( -0.619 -3.441 3.934) 5.263 3.120 ( 2.660 0.740 2.637) 3.818 3.233 ( -6.688 4.295 0.359) 7.956 3.257 ( -12.369 5.947 2.832) 14.014 3.408 ( 0.061 -3.658 -4.792) 6.029 3.500 ( 1.849 2.669 0.050) 3.247 3.591 ( -3.871 0.570 -4.950) 6.310 3.640 ( -3.036 -1.096 -1.829) 3.710 3.851 ( 3.589 0.024 2.988) 4.670 4.716 ( 2.305 -0.759 -0.446) 2.467 4.753 ( 1.276 -1.140 -0.183) 1.721 4.828 ( -2.583 -0.981 -1.291) 3.050 4.856 ( -0.327 -1.876 0.015) 1.904 4.863 ( 0.374 -0.202 1.316) 1.383 4.935 ( -1.806 0.675 0.637) 2.030 4.957 ( -0.295 1.109 0.073) 1.150 4.999 ( -1.549 0.412 -2.264) 2.774 5.037 ( -1.968 0.637 0.652) 2.169 5.085 ( -4.249 1.694 -0.847) 4.652 5.123 ( -0.892 0.517 1.616) 1.916 5.143 ( -0.321 -2.501 0.447) 2.560 5.151 ( -1.405 2.387 -0.720) 2.862 5.231 ( 1.114 1.553 -0.932) 2.126 5.249 ( -0.096 0.594 0.062) 0.605 5.286 ( -0.469 1.444 -1.569) 2.183 5.318 ( -1.069 0.907 0.916) 1.675 5.397 ( -0.181 0.993 -0.090) 1.014 5.451 ( 0.119 0.012 0.083) 0.146 5.480 ( -0.665 -1.215 0.408) 1.444 5.511 ( 0.798 -0.220 -0.682) 1.072 5.525 ( -1.599 3.033 -2.021) 3.980 5.544 ( -1.938 0.937 0.613) 2.238 5.606 ( 0.223 -0.282 -0.134) 0.383 5.686 ( 1.736 1.753 0.230) 2.478 5.812 ( 2.278 -2.324 2.734) 4.250 6.003 ( 5.517 -3.053 6.385) 8.974 6.137 ( 1.669 -4.449 -3.515) 5.910 6.397 ( 8.547 -1.296 1.454) 8.766 6.571 ( 2.153 -0.191 -6.417) 6.771 6.609 ( -9.710 7.844 0.632) 12.498 6.708 ( 5.617 -3.967 -0.165) 6.879 7.014 ( -6.391 2.506 1.748) 7.084 7.212 ( -11.432 5.580 1.747) 12.840 7.518 ( 2.896 -3.280 -0.432) 4.397 7.702 ( -2.075 0.742 -0.146) 2.208 ======================= Grid point 73 (26/57) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -12.710 2.378 4.675) 13.750 1.449 ( 13.021 -3.682 -3.113) 13.885 1.639 ( 0.578 2.001 -1.562) 2.603 1.663 ( 0.359 1.491 -4.862) 5.098 1.721 ( 1.050 -2.262 1.256) 2.792 1.733 ( 4.292 -1.922 -1.340) 4.890 1.849 ( 1.659 -0.180 -1.015) 1.953 1.895 ( 0.714 -0.842 -1.702) 2.029 1.917 ( 1.458 -1.366 2.368) 3.098 1.956 ( -3.543 1.540 -0.782) 3.942 1.995 ( -8.186 0.566 2.528) 8.586 2.082 ( -0.710 -1.108 0.295) 1.349 2.178 ( 0.994 2.681 0.622) 2.926 2.189 ( 1.483 -1.904 1.522) 2.853 2.210 ( -0.060 0.107 -2.721) 2.724 2.292 ( 0.189 -1.368 4.850) 5.043 2.298 ( -1.230 0.626 0.461) 1.455 2.348 ( 1.812 -0.809 -4.307) 4.742 2.412 ( 0.235 -1.074 -1.207) 1.632 2.451 ( -0.466 3.780 0.034) 3.809 2.579 ( 0.516 0.241 1.799) 1.887 2.782 ( -17.891 10.516 3.304) 21.014 2.801 ( 3.199 2.522 2.685) 4.879 2.948 ( 8.147 -5.994 -3.910) 10.844 3.002 ( 10.258 -6.517 2.121) 12.337 3.093 ( -3.705 3.093 -2.005) 5.226 3.149 ( 0.292 -1.407 7.053) 7.198 3.208 ( 2.290 -0.396 0.683) 2.422 3.392 ( -2.691 -0.792 -4.137) 4.998 3.504 ( -0.276 0.985 -3.576) 3.720 3.543 ( 0.606 -0.471 0.581) 0.962 3.591 ( -2.334 -2.217 -4.060) 5.182 3.889 ( 0.631 1.336 2.671) 3.052 4.752 ( 1.577 -0.651 0.662) 1.830 4.778 ( -0.536 0.176 0.322) 0.649 4.797 ( -0.010 0.270 -0.720) 0.769 4.855 ( -0.686 0.485 0.676) 1.079 4.879 ( 1.268 -1.007 -0.094) 1.622 4.917 ( -2.149 1.609 0.924) 2.839 4.956 ( 1.119 -0.422 -0.042) 1.196 4.980 ( 1.211 -1.010 -3.199) 3.566 4.996 ( -2.675 1.149 0.155) 2.916 5.023 ( 0.945 0.245 -1.766) 2.018 5.109 ( 0.259 0.181 0.203) 0.376 5.117 ( -0.810 -0.277 0.368) 0.932 5.197 ( 0.808 -3.795 1.679) 4.228 5.230 ( 0.417 3.177 -1.123) 3.395 5.243 ( -0.749 -0.548 -0.536) 1.072 5.248 ( -0.998 -0.087 -0.841) 1.308 5.323 ( 0.498 -0.575 1.336) 1.537 5.391 ( 0.626 0.461 -0.305) 0.835 5.443 ( -0.217 0.401 0.943) 1.047 5.473 ( -0.972 -0.400 -0.444) 1.141 5.486 ( 0.031 1.186 -1.367) 1.811 5.516 ( 0.536 0.274 -1.806) 1.903 5.542 ( 0.406 -0.012 1.724) 1.771 5.612 ( 0.236 -0.351 0.155) 0.451 5.693 ( 0.527 1.342 0.716) 1.609 5.851 ( -1.026 -1.632 4.306) 4.718 6.121 ( 0.096 -1.270 5.600) 5.743 6.212 ( -1.466 3.502 -0.928) 3.908 6.291 ( -1.008 -1.185 -2.979) 3.360 6.545 ( -2.695 4.702 -6.738) 8.647 6.618 ( 5.108 -7.144 -3.726) 9.540 6.827 ( 8.016 3.035 6.901) 11.004 6.971 ( -9.980 6.933 1.963) 12.310 7.014 ( 2.316 -6.833 -1.211) 7.316 7.552 ( -0.711 -0.179 -0.741) 1.043 7.688 ( 0.642 -1.183 0.134) 1.352 ======================= Grid point 74 (27/57) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -17.631 2.732 5.640) 18.711 1.393 ( -18.322 6.124 -3.613) 19.653 1.497 ( -9.685 8.492 -8.128) 15.231 1.649 ( 2.741 5.970 -9.273) 11.364 1.713 ( 3.840 -4.405 0.660) 5.881 1.765 ( 2.360 -2.410 0.810) 3.469 1.892 ( -1.187 0.801 2.689) 3.046 1.973 ( 0.602 -2.679 2.280) 3.569 1.980 ( 6.332 -3.524 1.551) 7.411 2.035 ( 4.563 -5.690 6.185) 9.563 2.064 ( 8.097 -4.593 -0.230) 9.312 2.115 ( -1.760 2.617 -0.818) 3.258 2.169 ( 5.717 0.782 1.509) 5.965 2.188 ( -2.623 -2.360 -1.073) 3.688 2.276 ( 4.454 0.695 -1.525) 4.759 2.301 ( -2.450 2.530 0.260) 3.532 2.335 ( 0.029 0.453 1.150) 1.236 2.353 ( -5.990 5.212 5.770) 9.815 2.390 ( 2.153 -3.970 1.624) 4.799 2.438 ( 3.617 0.133 -1.637) 3.973 2.484 ( 2.630 -2.815 -0.052) 3.852 2.620 ( 2.397 -0.498 1.146) 2.703 2.781 ( -3.305 2.838 -2.258) 4.907 2.900 ( -6.140 4.345 -3.559) 8.321 3.097 ( -1.336 -1.606 3.928) 4.449 3.161 ( -1.352 1.823 -1.554) 2.750 3.239 ( 4.327 -4.600 -1.564) 6.506 3.267 ( 6.001 -3.353 2.972) 7.489 3.350 ( -1.527 -1.254 -0.978) 2.205 3.481 ( 0.520 1.989 2.609) 3.322 3.536 ( -1.159 -4.957 -5.310) 7.356 3.666 ( 7.495 -1.226 -2.219) 7.912 3.862 ( -2.429 2.466 2.061) 4.029 4.712 ( -3.782 1.569 -0.275) 4.104 4.764 ( -2.214 1.964 -1.172) 3.184 4.817 ( 1.325 1.536 -0.657) 2.132 4.837 ( 1.881 -0.123 0.865) 2.074 4.904 ( 0.138 0.167 0.516) 0.560 4.927 ( 2.532 -0.065 0.788) 2.652 4.952 ( 1.438 1.166 0.863) 2.043 4.985 ( 0.572 -2.403 -0.813) 2.601 5.031 ( 3.629 -1.954 -1.379) 4.346 5.078 ( 4.278 -1.006 -0.058) 4.395 5.123 ( 1.262 1.073 0.170) 1.665 5.132 ( 0.629 -2.403 1.022) 2.686 5.187 ( -1.287 0.794 -1.470) 2.109 5.231 ( -0.745 -1.534 -0.608) 1.811 5.249 ( 1.085 -2.363 1.033) 2.797 5.256 ( 0.674 -0.924 -0.625) 1.303 5.337 ( -0.387 -1.470 0.357) 1.561 5.400 ( 0.508 0.009 -0.944) 1.073 5.437 ( -1.298 0.073 1.304) 1.842 5.477 ( 0.359 1.333 -0.768) 1.580 5.484 ( 1.744 -1.142 0.409) 2.125 5.527 ( 2.188 0.808 -1.504) 2.775 5.553 ( 0.342 -1.401 1.350) 1.975 5.617 ( 0.211 0.132 -0.757) 0.797 5.678 ( -0.865 1.351 0.562) 1.700 5.835 ( -2.792 0.459 2.825) 3.998 5.979 ( -9.546 2.771 -0.730) 9.967 6.156 ( -0.444 1.152 7.257) 7.361 6.350 ( -4.032 4.276 -2.913) 6.559 6.533 ( 6.752 -1.446 -3.383) 7.689 6.683 ( 1.140 -1.840 -1.519) 2.644 6.732 ( -11.073 2.607 -2.430) 11.633 7.009 ( 10.763 -4.450 2.050) 11.825 7.195 ( 10.714 -4.840 2.497) 12.019 7.507 ( -3.198 2.297 0.176) 3.941 7.730 ( 1.909 -2.547 -1.556) 3.543 ======================= Grid point 75 (28/57) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -18.852 -1.641 10.169) 21.482 0.961 ( -26.146 3.355 -1.241) 26.389 1.249 ( -7.160 4.860 -15.020) 17.335 1.526 ( -1.356 9.381 -14.864) 17.629 1.702 ( -20.293 20.854 17.664) 34.040 1.756 ( -0.306 -1.955 6.166) 6.476 1.866 ( 1.566 1.769 0.779) 2.488 1.944 ( 4.233 -2.843 1.921) 5.449 2.011 ( -1.744 1.232 1.859) 2.832 2.091 ( 3.414 -3.237 5.199) 7.012 2.167 ( 5.823 -3.914 -0.655) 7.047 2.190 ( 3.962 -1.641 2.197) 4.818 2.234 ( -0.313 -1.878 -0.905) 2.108 2.284 ( 5.701 -0.368 -2.468) 6.223 2.350 ( 2.701 0.057 -3.532) 4.446 2.354 ( 4.914 -3.667 -0.996) 6.212 2.392 ( 8.665 -1.823 -0.522) 8.870 2.404 ( 3.051 -5.911 2.423) 7.080 2.456 ( 5.515 -1.294 -2.173) 6.067 2.562 ( 2.505 -4.507 -5.457) 7.508 2.572 ( 3.658 -5.724 0.914) 6.855 2.623 ( -2.419 0.900 -5.611) 6.176 2.698 ( 3.034 -2.590 -0.661) 4.043 2.792 ( -1.991 5.004 -1.844) 5.693 3.033 ( -3.401 1.242 -0.474) 3.652 3.137 ( -2.864 -1.823 2.348) 4.128 3.239 ( -1.955 3.105 -0.751) 3.745 3.321 ( -1.577 1.915 15.084) 15.286 3.388 ( 0.614 -4.039 -2.014) 4.555 3.508 ( 0.720 0.174 -0.249) 0.781 3.609 ( 5.100 -3.995 -1.265) 6.600 3.767 ( 1.608 1.585 -2.688) 3.510 3.804 ( 1.082 -0.661 -1.954) 2.329 4.649 ( -2.358 0.789 1.120) 2.727 4.702 ( -2.325 1.963 -0.019) 3.043 4.802 ( 0.263 1.532 -0.387) 1.602 4.852 ( -1.202 0.467 -2.012) 2.390 4.899 ( 1.330 2.179 -1.289) 2.860 4.945 ( 0.431 0.471 1.652) 1.771 4.991 ( 1.538 0.270 0.791) 1.751 5.052 ( 3.037 -2.765 0.638) 4.156 5.109 ( 2.387 -1.941 2.059) 3.702 5.125 ( 1.696 0.026 -1.394) 2.196 5.138 ( -1.324 -1.845 0.243) 2.284 5.167 ( 3.231 0.693 -1.228) 3.525 5.204 ( 3.527 -2.094 -0.836) 4.186 5.245 ( 0.761 -2.487 -0.124) 2.604 5.278 ( 0.726 -1.545 -0.691) 1.842 5.301 ( 2.529 -0.889 -0.038) 2.681 5.342 ( -1.179 -2.601 0.337) 2.876 5.402 ( 0.239 0.590 0.225) 0.676 5.412 ( -2.153 -0.206 0.331) 2.188 5.475 ( 2.557 2.257 0.858) 3.517 5.501 ( 0.253 -0.146 0.276) 0.402 5.589 ( 0.989 -1.637 0.335) 1.942 5.603 ( 5.164 -1.626 -0.550) 5.442 5.614 ( 1.388 0.436 -0.976) 1.752 5.656 ( -1.184 -0.343 0.700) 1.417 5.779 ( -3.069 0.078 -0.892) 3.197 5.859 ( -3.148 1.159 2.678) 4.293 6.158 ( -1.415 -0.214 6.466) 6.623 6.218 ( -3.989 4.634 -4.825) 7.789 6.478 ( -9.508 1.126 -4.404) 10.539 6.492 ( -8.234 8.717 2.659) 12.283 6.881 ( 10.815 -6.474 0.758) 12.628 7.225 ( 8.575 -6.938 -3.001) 11.431 7.417 ( -3.802 2.600 0.295) 4.615 7.442 ( 12.097 -3.881 3.851) 13.275 7.770 ( 0.750 -1.639 -2.849) 3.371 ======================= Grid point 76 (29/57) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -10.545 5.330 14.256) 18.516 0.664 ( -17.423 -12.286 23.044) 31.393 1.095 ( -7.206 4.312 -4.859) 9.702 1.240 ( -10.510 16.821 8.501) 21.579 1.385 ( -3.683 7.015 -14.125) 16.195 1.794 ( 0.764 -1.257 5.932) 6.111 1.857 ( -0.561 2.087 2.326) 3.174 1.967 ( -1.321 -0.148 -2.633) 2.949 1.987 ( -0.891 0.829 -1.092) 1.635 2.107 ( -10.195 4.112 -22.079) 24.664 2.179 ( 2.228 -1.086 2.358) 3.421 2.238 ( 0.924 -0.295 3.219) 3.362 2.303 ( 4.999 -2.616 -1.776) 5.915 2.359 ( 5.306 -3.060 0.398) 6.138 2.394 ( 3.914 -2.352 -0.184) 4.570 2.424 ( 1.513 -1.845 1.108) 2.630 2.464 ( 6.729 2.049 1.214) 7.138 2.489 ( 2.401 -7.369 -3.845) 8.651 2.584 ( 0.442 -3.734 1.127) 3.925 2.614 ( 2.377 0.970 -0.646) 2.647 2.679 ( -0.052 -1.649 0.966) 1.912 2.688 ( -1.844 3.309 -2.117) 4.339 2.753 ( 7.294 -2.586 0.255) 7.743 2.801 ( 7.446 -4.514 -2.292) 9.005 3.031 ( 1.427 -2.991 -5.923) 6.787 3.084 ( -3.191 0.543 6.578) 7.331 3.196 ( 0.849 1.505 -0.177) 1.737 3.337 ( -0.324 2.290 17.284) 17.438 3.390 ( -3.673 -1.662 2.684) 4.844 3.444 ( -5.408 3.878 1.174) 6.758 3.708 ( 3.198 -1.686 0.012) 3.615 3.736 ( -0.351 0.158 -0.100) 0.398 3.873 ( 4.503 -2.178 -8.835) 10.153 4.608 ( -3.850 -0.366 0.588) 3.912 4.657 ( -1.608 2.284 0.926) 2.942 4.796 ( 0.647 -0.083 -1.688) 1.810 4.825 ( 1.307 1.063 -0.671) 1.814 4.908 ( 2.037 1.119 -0.675) 2.420 4.942 ( -0.474 0.477 0.505) 0.841 5.004 ( 0.259 -0.214 -0.107) 0.352 5.094 ( -2.844 -0.945 -0.848) 3.115 5.115 ( 0.993 -1.618 2.205) 2.910 5.140 ( 0.410 -0.991 0.467) 1.170 5.169 ( 1.628 0.448 -1.981) 2.603 5.201 ( 1.406 0.330 2.300) 2.716 5.279 ( 2.547 -2.385 -1.070) 3.650 5.291 ( 1.722 -1.532 -0.847) 2.456 5.301 ( 0.599 -1.352 -0.188) 1.490 5.324 ( 0.354 1.042 -0.529) 1.221 5.342 ( 0.026 0.806 -0.011) 0.806 5.360 ( -2.561 1.557 0.057) 2.998 5.427 ( 0.995 -2.202 1.818) 3.024 5.510 ( 1.234 -0.598 -0.257) 1.396 5.543 ( 3.812 -0.052 1.001) 3.942 5.571 ( -0.910 1.011 -1.836) 2.284 5.632 ( -1.403 -0.585 -0.061) 1.521 5.655 ( -0.415 -0.352 0.249) 0.599 5.677 ( 1.076 -1.778 0.676) 2.186 5.815 ( 7.169 -3.141 -0.832) 7.871 5.868 ( 3.445 -1.320 2.717) 4.582 6.123 ( -1.698 2.063 -4.718) 5.422 6.152 ( -1.990 -1.271 4.376) 4.973 6.271 ( -10.360 3.028 -2.534) 11.087 6.289 ( -8.319 8.472 1.812) 12.011 7.084 ( 6.652 -3.643 3.093) 8.191 7.334 ( -2.840 1.901 0.033) 3.418 7.381 ( 5.149 -3.837 -4.906) 8.081 7.674 ( 7.752 -3.002 4.733) 9.566 7.763 ( 0.263 -0.765 -3.615) 3.704 ======================= Grid point 78 (30/57) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 10.804 -0.000 14.079) 17.746 0.898 ( 8.349 -0.000 9.245) 12.457 1.028 ( 14.646 -0.000 -7.780) 16.584 1.392 ( 11.467 -0.000 -15.721) 19.458 1.803 ( -2.201 0.000 2.798) 3.560 1.859 ( 0.563 -0.000 0.834) 1.006 1.875 ( 19.870 -0.000 13.315) 23.919 1.971 ( 14.820 -0.000 -7.646) 16.676 1.992 ( -0.101 0.000 0.221) 0.243 2.055 ( 5.248 -0.000 -8.206) 9.740 2.172 ( -7.197 0.000 2.118) 7.502 2.214 ( -5.951 0.000 -0.004) 5.951 2.228 ( -4.255 0.000 1.344) 4.462 2.310 ( -8.096 0.000 0.163) 8.098 2.338 ( -4.083 0.000 -3.488) 5.370 2.370 ( 5.838 -0.000 -3.139) 6.628 2.375 ( -5.219 0.000 0.712) 5.268 2.438 ( -6.471 0.000 -1.954) 6.759 2.470 ( -3.117 0.000 3.064) 4.370 2.522 ( -11.101 0.000 2.609) 11.404 2.594 ( -8.689 0.000 0.556) 8.706 2.633 ( -7.383 0.000 -0.596) 7.407 2.765 ( 2.436 -0.000 -6.492) 6.934 2.839 ( -3.087 0.000 8.614) 9.151 2.871 ( 3.181 -0.000 -5.075) 5.990 3.069 ( -0.919 0.000 7.799) 7.853 3.278 ( 3.827 -0.000 -5.900) 7.033 3.391 ( -1.285 0.000 6.713) 6.835 3.497 ( 6.479 -0.000 3.414) 7.324 3.537 ( -4.851 0.000 1.330) 5.030 3.641 ( -6.179 0.000 -0.156) 6.181 3.724 ( -2.270 0.000 -5.946) 6.365 3.761 ( 1.519 -0.000 -1.542) 2.164 4.664 ( 2.108 -0.000 1.300) 2.477 4.724 ( 2.989 -0.000 -3.873) 4.892 4.819 ( 1.196 -0.000 1.033) 1.580 4.833 ( -1.831 0.000 -2.361) 2.988 4.849 ( -1.237 0.000 -2.022) 2.370 4.947 ( 1.666 -0.000 1.777) 2.436 4.969 ( -2.108 0.000 1.701) 2.709 5.061 ( -3.456 0.000 0.745) 3.535 5.065 ( -1.164 0.000 2.210) 2.498 5.118 ( -1.914 0.000 1.029) 2.173 5.177 ( -0.897 0.000 -0.437) 0.998 5.183 ( -1.737 0.000 -1.976) 2.631 5.251 ( -3.621 0.000 -0.684) 3.685 5.255 ( -0.769 0.000 0.267) 0.814 5.288 ( -2.818 0.000 0.113) 2.820 5.329 ( -0.975 0.000 -0.554) 1.122 5.390 ( 2.107 -0.000 0.067) 2.108 5.408 ( 1.996 -0.000 -0.448) 2.046 5.421 ( -2.947 0.000 -0.167) 2.952 5.445 ( 0.233 -0.000 -0.745) 0.780 5.523 ( -1.628 0.000 -1.283) 2.073 5.561 ( -0.645 0.000 0.456) 0.790 5.623 ( -0.856 0.000 -0.234) 0.887 5.636 ( -1.595 0.000 -0.238) 1.613 5.689 ( 2.928 -0.000 3.559) 4.609 5.808 ( -2.669 0.000 -3.710) 4.571 5.900 ( -1.192 0.000 -0.110) 1.197 5.971 ( -0.307 0.000 0.998) 1.044 6.283 ( 8.201 -0.000 4.948) 9.578 6.426 ( 10.161 -0.000 0.003) 10.161 6.445 ( 11.078 -0.000 -3.361) 11.577 6.980 ( -12.492 0.000 -0.421) 12.500 7.224 ( -9.547 0.000 0.169) 9.549 7.390 ( 4.660 -0.000 -0.209) 4.664 7.501 ( -13.553 0.000 2.465) 13.776 7.736 ( -0.752 0.000 -0.659) 1.000 ======================= Grid point 79 (31/57) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 10.496 -4.594 8.571) 14.309 1.138 ( 15.529 -7.957 2.381) 17.611 1.329 ( 19.672 -1.680 -0.003) 19.744 1.523 ( 12.174 3.304 -12.266) 17.595 1.766 ( -3.328 -0.039 1.816) 3.792 1.839 ( -2.040 0.135 0.865) 2.220 1.904 ( -6.099 5.723 -0.590) 8.385 1.992 ( -3.496 -0.594 -0.271) 3.557 2.040 ( -7.440 -0.834 2.078) 7.770 2.125 ( -7.642 1.765 2.830) 8.338 2.129 ( -5.798 -1.073 0.396) 5.910 2.172 ( 3.757 1.690 -2.119) 4.633 2.214 ( -0.543 1.004 4.471) 4.614 2.224 ( -9.074 0.188 -0.260) 9.080 2.238 ( -0.705 -0.616 -4.580) 4.675 2.264 ( -2.621 -1.241 -4.507) 5.360 2.326 ( -3.815 2.216 0.943) 4.511 2.361 ( -1.087 -1.077 -1.976) 2.500 2.436 ( -2.524 0.590 1.628) 3.061 2.501 ( 5.059 -3.288 -6.537) 8.896 2.539 ( -4.475 -0.867 2.897) 5.401 2.571 ( 13.099 -0.188 2.796) 13.395 2.770 ( 2.636 5.490 -5.949) 8.513 2.831 ( 3.987 2.088 5.608) 7.190 2.941 ( 0.335 -6.370 1.382) 6.526 3.112 ( 2.225 -0.714 7.453) 7.810 3.315 ( 0.855 2.137 -1.515) 2.756 3.365 ( -2.396 0.224 3.477) 4.229 3.383 ( -9.585 5.622 -1.719) 11.244 3.510 ( -5.249 -2.804 -3.491) 6.900 3.582 ( -0.543 2.593 2.272) 3.490 3.672 ( -1.394 1.161 -4.138) 4.518 3.803 ( 1.277 -3.588 0.280) 3.819 4.706 ( 2.510 -0.362 0.509) 2.586 4.738 ( 1.467 -0.033 -2.857) 3.212 4.793 ( -2.467 -1.804 -0.070) 3.057 4.841 ( 0.061 -0.186 -1.166) 1.182 4.854 ( 1.078 -0.347 1.523) 1.898 4.935 ( -2.644 -0.398 1.539) 3.085 4.986 ( 1.430 0.038 1.843) 2.333 5.000 ( -2.288 1.574 -0.329) 2.796 5.046 ( -1.948 -0.282 0.816) 2.131 5.080 ( -2.625 -1.129 0.220) 2.866 5.121 ( -3.963 0.043 -1.689) 4.308 5.138 ( -3.108 0.646 -1.693) 3.598 5.200 ( -1.607 2.641 0.204) 3.098 5.243 ( -2.316 -1.165 0.543) 2.649 5.263 ( 1.031 0.501 -0.181) 1.161 5.308 ( 0.042 2.004 0.139) 2.009 5.370 ( -1.232 2.290 0.160) 2.605 5.407 ( -0.109 0.382 -0.485) 0.627 5.443 ( 0.340 -1.872 0.436) 1.952 5.451 ( 0.450 0.155 -1.290) 1.375 5.500 ( -0.227 -1.024 -1.607) 1.919 5.541 ( -2.367 -0.548 2.232) 3.299 5.582 ( -2.313 1.745 -2.418) 3.774 5.612 ( -0.282 0.788 -0.621) 1.042 5.733 ( 1.610 2.765 -2.344) 3.967 5.791 ( 3.124 0.625 2.652) 4.145 5.930 ( 2.052 -6.030 -1.709) 6.595 6.031 ( 3.554 -3.198 4.872) 6.826 6.402 ( 6.013 1.368 0.889) 6.230 6.584 ( 6.974 0.526 -2.780) 7.527 6.624 ( 9.518 -2.724 -0.564) 9.916 6.724 ( -13.763 2.818 -0.342) 14.052 7.058 ( -9.945 1.567 1.622) 10.198 7.281 ( -12.381 1.754 0.347) 12.510 7.476 ( 4.869 -1.149 -0.123) 5.004 7.712 ( -2.172 0.325 0.920) 2.381 ======================= Grid point 80 (32/57) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 7.821 -2.992 5.352) 9.938 1.483 ( 13.597 -9.937 -1.137) 16.880 1.550 ( 4.027 6.181 -4.721) 8.758 1.673 ( 9.521 -0.174 -2.091) 9.750 1.698 ( -3.618 -0.329 1.072) 3.788 1.755 ( -1.483 4.546 -3.149) 5.726 1.824 ( -1.071 -1.997 6.007) 6.420 1.894 ( -4.474 0.892 -2.029) 4.993 1.919 ( -5.954 0.348 0.671) 6.002 1.986 ( -8.560 -0.878 0.823) 8.644 2.049 ( -4.621 -2.044 0.168) 5.056 2.069 ( -6.777 3.085 0.001) 7.446 2.131 ( -2.693 -1.522 1.564) 3.466 2.171 ( -0.893 -1.193 3.646) 3.938 2.234 ( -3.997 2.679 1.833) 5.150 2.273 ( 0.434 -0.513 -5.299) 5.341 2.304 ( -1.596 -1.704 -2.243) 3.237 2.357 ( 4.577 0.796 -2.888) 5.470 2.381 ( -1.208 -0.190 0.743) 1.431 2.483 ( -3.976 -3.390 4.580) 6.949 2.628 ( 1.905 6.859 -1.806) 7.344 2.811 ( 16.478 -4.113 -10.403) 19.916 2.840 ( 6.262 0.456 -1.315) 6.415 2.935 ( 10.166 -0.732 2.333) 10.456 2.963 ( -7.345 1.235 5.059) 9.004 3.118 ( -4.298 3.095 2.453) 5.837 3.186 ( -3.434 1.989 6.822) 7.892 3.251 ( 0.259 5.978 2.103) 6.343 3.374 ( 0.320 -0.647 -3.662) 3.732 3.455 ( -6.539 -4.430 -2.565) 8.304 3.538 ( 0.398 1.471 -0.415) 1.579 3.631 ( -0.239 3.048 -0.778) 3.155 3.849 ( -1.312 -4.998 0.107) 5.168 4.740 ( 0.236 -0.674 0.372) 0.805 4.768 ( 1.678 -0.720 0.416) 1.873 4.791 ( 1.641 -0.693 -1.030) 2.058 4.853 ( 0.153 -0.302 3.349) 3.366 4.871 ( 1.581 -0.158 -0.801) 1.780 4.918 ( -0.095 -1.293 0.555) 1.411 4.968 ( -1.428 2.139 -0.053) 2.572 4.974 ( -0.742 0.260 -2.968) 3.070 5.009 ( -2.773 0.049 -0.188) 2.780 5.036 ( -1.223 0.864 -2.893) 3.257 5.089 ( -1.477 -1.942 0.045) 2.441 5.112 ( -1.231 -2.508 2.259) 3.593 5.146 ( -1.568 1.017 0.711) 2.000 5.232 ( -0.857 -0.656 0.013) 1.079 5.269 ( 1.152 1.667 -1.075) 2.294 5.292 ( -0.179 2.138 0.053) 2.147 5.337 ( -0.419 2.600 1.885) 3.239 5.396 ( -0.324 -0.218 -0.950) 1.027 5.437 ( -1.073 -0.393 -0.566) 1.275 5.450 ( -1.157 -1.183 -0.039) 1.655 5.512 ( 0.103 0.213 -0.378) 0.446 5.522 ( -0.776 0.405 -2.032) 2.212 5.546 ( 0.689 -0.342 1.147) 1.381 5.600 ( -0.415 0.301 -0.526) 0.735 5.725 ( 1.130 1.887 -2.305) 3.186 5.838 ( 1.211 0.631 4.675) 4.870 6.075 ( 6.427 -10.062 -2.360) 12.170 6.136 ( 3.872 -0.676 4.891) 6.274 6.327 ( -14.862 0.951 -2.283) 15.066 6.549 ( 3.288 0.340 -0.670) 3.372 6.647 ( 0.930 5.375 -2.741) 6.105 6.846 ( 10.553 -2.228 3.569) 11.361 6.904 ( -7.460 -3.223 -4.335) 9.210 7.084 ( -8.020 4.492 2.531) 9.535 7.552 ( 3.387 -0.057 -0.270) 3.398 7.675 ( -2.083 -0.112 1.430) 2.529 ======================= Grid point 82 (33/57) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -9.641 12.964 -0.454) 16.162 1.501 ( -15.843 4.915 -4.478) 17.182 1.595 ( 6.506 -1.912 -0.881) 6.838 1.663 ( -3.258 6.765 -3.752) 8.393 1.729 ( 1.621 -0.923 3.049) 3.574 1.759 ( 4.357 -3.253 -2.600) 6.027 1.896 ( 2.440 1.167 -2.718) 3.834 1.898 ( 0.644 -3.868 0.239) 3.929 1.901 ( 1.414 -4.206 2.549) 5.117 1.944 ( 3.349 -2.440 0.987) 4.259 1.983 ( 2.901 -1.968 5.507) 6.528 2.069 ( 2.429 -5.884 0.297) 6.372 2.128 ( -4.460 -3.060 5.003) 7.368 2.183 ( 0.906 -1.876 -2.637) 3.361 2.214 ( 0.572 -4.764 3.541) 5.963 2.280 ( 1.628 -1.456 -1.948) 2.926 2.316 ( 1.098 0.172 -1.304) 1.713 2.333 ( -0.066 -2.852 -2.091) 3.537 2.459 ( 4.312 3.081 0.862) 5.369 2.483 ( -0.983 -1.574 1.881) 2.642 2.549 ( -3.558 3.738 -3.226) 6.086 2.663 ( -11.482 12.235 7.012) 18.185 2.846 ( -1.159 2.406 -5.789) 6.376 3.010 ( 0.691 4.061 2.424) 4.780 3.057 ( -1.191 1.555 0.765) 2.103 3.157 ( 2.787 -3.484 5.362) 6.976 3.194 ( 5.695 0.511 -2.575) 6.271 3.234 ( 6.694 0.854 -6.310) 9.239 3.364 ( 0.258 1.938 -0.709) 2.079 3.396 ( -2.563 -7.256 -2.779) 8.182 3.551 ( -0.347 2.339 1.866) 3.012 3.646 ( 4.909 -0.568 2.067) 5.357 3.845 ( -4.467 -4.079 -0.209) 6.052 4.731 ( -2.246 0.046 -0.062) 2.247 4.791 ( 0.323 0.505 -1.472) 1.590 4.831 ( 1.568 0.209 0.316) 1.613 4.851 ( 0.694 1.737 0.621) 1.971 4.893 ( -0.510 -0.282 1.997) 2.081 4.926 ( 3.005 -0.078 -0.878) 3.132 4.957 ( -0.911 -1.248 -0.049) 1.546 4.969 ( 0.171 -0.153 -1.887) 1.901 5.001 ( 3.930 -1.149 -0.644) 4.145 5.046 ( 2.253 -1.355 -0.037) 2.629 5.091 ( -1.034 -2.083 1.962) 3.043 5.121 ( 1.335 -1.627 -0.223) 2.116 5.154 ( -1.324 -3.592 0.877) 3.927 5.227 ( -0.050 -0.025 0.244) 0.250 5.232 ( -2.339 2.911 -0.636) 3.788 5.278 ( 1.159 2.447 -0.375) 2.733 5.324 ( -0.188 -0.199 0.379) 0.468 5.400 ( 0.558 -0.169 -0.840) 1.022 5.433 ( -0.909 -0.496 0.769) 1.290 5.443 ( -0.165 -1.717 0.220) 1.739 5.506 ( 0.744 0.302 -2.550) 2.673 5.525 ( 0.788 -1.069 0.352) 1.374 5.554 ( 0.101 1.642 0.215) 1.659 5.600 ( -0.121 -1.577 -0.242) 1.600 5.711 ( -0.196 1.970 -1.447) 2.452 5.840 ( -1.689 0.878 2.700) 3.304 6.012 ( -12.417 1.578 2.438) 12.752 6.222 ( 2.521 3.614 4.017) 5.963 6.330 ( 7.860 -9.847 -0.589) 12.614 6.522 ( -4.947 1.403 -1.690) 5.412 6.629 ( 3.851 2.162 -7.450) 8.660 6.774 ( -8.307 -1.822 -4.055) 9.421 6.988 ( 0.535 3.110 5.427) 6.278 7.090 ( 10.588 -6.426 1.867) 12.525 7.566 ( -0.207 3.504 0.745) 3.589 7.675 ( 0.491 -2.871 -0.204) 2.920 ======================= Grid point 83 (34/57) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -9.637 16.040 0.804) 18.730 1.084 ( -21.811 9.004 -6.520) 24.481 1.418 ( -9.079 12.001 -8.842) 17.454 1.658 ( -2.156 2.578 -0.884) 3.475 1.745 ( 1.815 2.558 -2.575) 4.058 1.856 ( 7.639 -2.596 -0.612) 8.091 1.914 ( 2.147 0.264 3.242) 3.897 1.969 ( 0.404 -3.063 1.658) 3.506 2.033 ( 0.059 -1.938 9.632) 9.826 2.047 ( 2.469 -3.446 2.005) 4.689 2.095 ( -1.774 2.258 4.515) 5.350 2.138 ( 3.579 -3.898 1.828) 5.599 2.159 ( 5.511 -7.317 -4.418) 10.170 2.231 ( -5.347 3.459 5.488) 8.407 2.271 ( 4.438 -3.770 2.434) 6.311 2.302 ( 0.893 -6.418 0.926) 6.546 2.337 ( -1.357 0.206 2.704) 3.033 2.360 ( 5.240 -4.259 -1.339) 6.884 2.410 ( 4.084 -3.030 1.594) 5.329 2.495 ( 2.817 0.091 -1.155) 3.046 2.526 ( 1.851 1.815 -4.747) 5.409 2.605 ( 0.434 -5.577 1.089) 5.698 2.705 ( -6.214 6.923 -12.076) 15.244 2.898 ( -2.385 5.564 -7.345) 9.518 3.045 ( -4.151 -0.125 7.417) 8.501 3.117 ( -2.376 0.292 -3.245) 4.032 3.246 ( 1.248 -2.709 7.107) 7.707 3.329 ( -0.337 1.572 -2.345) 2.843 3.408 ( 4.833 2.108 4.008) 6.623 3.484 ( 2.202 -3.604 -1.830) 4.603 3.549 ( 5.969 0.147 0.370) 5.983 3.749 ( 3.950 -3.002 -1.827) 5.287 3.785 ( -5.721 -2.232 -0.361) 6.152 4.674 ( -2.853 1.693 0.707) 3.393 4.750 ( -1.377 2.852 -1.547) 3.524 4.823 ( -0.565 0.714 0.890) 1.273 4.863 ( -0.928 0.189 -0.768) 1.219 4.923 ( 1.643 -0.489 0.346) 1.748 4.945 ( 0.404 -0.324 -1.238) 1.342 4.994 ( 2.069 -1.279 -0.044) 2.432 4.998 ( 3.357 -1.135 1.003) 3.682 5.076 ( 2.769 -1.372 0.773) 3.185 5.088 ( -0.499 -2.403 0.836) 2.593 5.136 ( -0.446 -1.714 0.200) 1.782 5.149 ( 2.520 -0.684 0.440) 2.647 5.178 ( 2.546 -3.257 -0.511) 4.165 5.192 ( -0.137 -1.388 -1.104) 1.779 5.243 ( 0.694 -1.839 0.800) 2.122 5.270 ( 0.624 0.814 -1.516) 1.830 5.332 ( 0.723 0.221 0.832) 1.125 5.402 ( -0.375 -0.131 -0.687) 0.793 5.420 ( -0.869 0.486 0.843) 1.305 5.473 ( 0.770 -1.849 1.693) 2.623 5.526 ( 0.515 2.054 0.188) 2.126 5.536 ( 1.115 -3.170 -0.324) 3.376 5.571 ( 2.690 -1.830 -1.133) 3.445 5.613 ( 0.518 -0.885 -1.456) 1.781 5.672 ( -1.855 1.624 -1.328) 2.800 5.771 ( -4.358 0.240 -3.815) 5.797 5.888 ( -3.233 2.173 8.151) 9.034 6.221 ( 1.386 5.688 5.120) 7.778 6.295 ( -7.697 2.697 -4.279) 9.210 6.546 ( -3.797 6.667 -6.268) 9.908 6.641 ( -3.341 4.278 2.493) 5.973 6.696 ( 7.939 -11.386 -1.712) 13.986 7.078 ( 5.607 -7.228 0.490) 9.161 7.324 ( 8.939 -7.953 2.411) 12.205 7.497 ( -3.079 4.904 1.000) 5.876 7.726 ( 1.813 -2.929 -1.350) 3.700 ======================= Grid point 84 (35/57) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -5.238 15.156 6.611) 17.344 0.705 ( -7.717 12.455 8.325) 16.852 1.155 ( -5.785 7.428 -16.028) 18.588 1.530 ( -4.465 7.566 -11.864) 14.763 1.708 ( -14.305 25.536 20.681) 35.839 1.772 ( 0.781 -0.840 5.049) 5.177 1.904 ( -0.390 2.284 1.403) 2.709 1.979 ( 1.046 0.911 1.028) 1.727 1.985 ( -1.813 -0.791 1.196) 2.312 2.136 ( 3.508 -3.277 2.514) 5.419 2.159 ( 1.892 -6.654 -0.723) 6.956 2.221 ( 0.895 -0.876 0.724) 1.447 2.251 ( 4.120 -6.021 -1.397) 7.428 2.291 ( -0.193 4.328 -11.700) 12.477 2.337 ( 0.492 -3.629 1.253) 3.871 2.355 ( 1.064 -5.268 0.457) 5.393 2.401 ( -0.766 -0.628 -6.846) 6.917 2.459 ( 4.529 -8.801 2.262) 10.153 2.475 ( 4.618 -1.648 -0.214) 4.908 2.572 ( 1.320 -8.874 -3.019) 9.466 2.602 ( 0.827 -2.959 -1.966) 3.647 2.625 ( 8.564 -4.723 0.493) 9.793 2.692 ( 2.615 -5.067 -0.277) 5.709 2.792 ( -2.967 3.088 -3.556) 5.566 3.008 ( -0.418 1.311 -1.283) 1.881 3.068 ( -4.049 -0.816 1.896) 4.545 3.265 ( -0.095 4.386 2.521) 5.060 3.337 ( 0.566 -2.000 10.886) 11.082 3.426 ( -0.108 4.322 6.766) 8.029 3.495 ( -0.856 -0.081 -2.841) 2.968 3.660 ( 2.402 -2.471 0.404) 3.469 3.727 ( -1.087 -1.361 -0.915) 1.968 3.818 ( 2.232 -3.117 -6.861) 7.859 4.620 ( -2.558 1.580 0.859) 3.127 4.707 ( -0.162 2.980 0.226) 2.993 4.806 ( -0.950 0.782 -1.136) 1.675 4.840 ( 0.463 0.515 -1.297) 1.470 4.933 ( 0.316 1.008 -0.096) 1.061 4.957 ( -0.651 0.576 1.021) 1.340 4.992 ( -0.187 -1.467 -0.066) 1.481 5.068 ( -3.145 -1.581 0.297) 3.533 5.078 ( 2.078 -1.541 2.696) 3.737 5.115 ( 0.781 -1.413 -1.624) 2.290 5.170 ( 2.345 -1.116 -2.436) 3.561 5.198 ( 1.294 -0.688 0.309) 1.498 5.221 ( 0.932 -3.335 1.239) 3.678 5.258 ( 3.093 -1.584 0.124) 3.477 5.277 ( 1.238 -1.582 -1.247) 2.364 5.311 ( 2.992 -4.505 0.185) 5.411 5.343 ( 0.683 0.629 1.385) 1.668 5.376 ( -2.730 0.541 0.729) 2.877 5.401 ( -0.229 0.848 -0.986) 1.320 5.492 ( -0.932 -1.550 2.035) 2.723 5.538 ( 1.684 -0.065 0.226) 1.700 5.579 ( 0.171 -1.449 -1.250) 1.921 5.620 ( -2.264 -1.729 -1.602) 3.268 5.633 ( 0.105 -2.098 -0.026) 2.101 5.639 ( 1.910 -0.841 0.110) 2.090 5.744 ( 3.791 -0.678 -3.567) 5.249 5.871 ( 0.592 1.386 5.809) 6.001 6.140 ( -7.320 -0.377 -6.765) 9.974 6.197 ( 0.450 5.551 5.520) 7.842 6.397 ( -2.550 9.491 -3.339) 10.379 6.475 ( -6.281 10.222 2.190) 12.195 6.948 ( 6.432 -10.770 1.435) 12.627 7.249 ( 4.851 -9.290 -2.741) 10.833 7.401 ( -2.481 4.772 0.325) 5.388 7.540 ( 5.761 -9.923 3.350) 11.954 7.761 ( 0.716 -0.636 -1.817) 2.054 ======================= Grid point 85 (36/57) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 2.738 9.271 15.945) 18.647 0.766 ( 16.819 8.865 23.315) 30.084 1.047 ( 3.578 -1.267 -18.023) 18.418 1.291 ( -12.569 11.449 -5.605) 17.902 1.337 ( -5.073 18.729 11.252) 22.431 1.806 ( 0.415 -0.664 5.429) 5.485 1.865 ( -1.578 1.997 1.285) 2.851 1.940 ( 0.486 4.739 -11.669) 12.604 1.972 ( -0.678 0.314 0.059) 0.750 2.072 ( 2.425 11.516 -15.067) 19.119 2.196 ( 1.256 -2.583 -0.182) 2.878 2.239 ( -0.617 -1.788 3.086) 3.620 2.329 ( 2.032 -5.560 0.619) 5.951 2.350 ( -2.663 -4.497 2.377) 5.741 2.400 ( 1.486 -4.948 -2.272) 5.644 2.411 ( 1.138 -3.288 0.350) 3.497 2.459 ( 0.750 -5.940 0.099) 5.988 2.499 ( -0.835 -5.159 0.929) 5.308 2.577 ( -4.722 -2.294 -1.444) 5.444 2.595 ( 3.861 -0.854 -2.490) 4.674 2.654 ( -1.253 -1.727 -2.188) 3.056 2.720 ( 0.679 1.178 1.068) 1.729 2.758 ( 1.547 -8.273 -0.664) 8.442 2.820 ( -0.328 -4.934 3.560) 6.093 2.966 ( -3.024 -0.331 -4.971) 5.828 3.072 ( 0.035 -5.241 2.881) 5.981 3.240 ( 2.965 3.250 -1.565) 4.669 3.362 ( -3.115 3.953 7.286) 8.856 3.388 ( 0.136 3.927 6.123) 7.275 3.477 ( 2.207 3.044 8.679) 9.459 3.703 ( 0.102 -3.653 0.015) 3.654 3.738 ( 0.027 -0.292 -0.014) 0.293 3.846 ( -0.381 -4.395 -10.901) 11.760 4.571 ( -0.435 1.832 0.282) 1.904 4.678 ( 0.661 4.093 0.163) 4.149 4.798 ( 0.787 -0.893 -2.254) 2.549 4.857 ( 1.156 -0.177 -1.310) 1.756 4.924 ( -1.140 -0.060 1.411) 1.815 4.939 ( 0.416 0.691 0.209) 0.833 5.006 ( -0.135 0.102 -0.335) 0.376 5.041 ( -1.239 -1.301 0.399) 1.841 5.114 ( -0.388 -1.621 2.823) 3.278 5.130 ( -0.078 -1.282 -1.481) 1.960 5.181 ( 0.271 -0.346 -2.301) 2.343 5.216 ( -0.581 0.704 2.466) 2.630 5.273 ( 0.626 -4.081 -0.110) 4.130 5.287 ( 0.023 -1.608 -0.570) 1.706 5.312 ( -0.102 0.163 -0.093) 0.214 5.323 ( -0.250 0.654 -0.407) 0.810 5.346 ( 0.226 1.037 0.776) 1.315 5.389 ( 1.457 2.509 -2.241) 3.666 5.420 ( 1.786 -5.665 2.167) 6.323 5.495 ( -1.526 -1.372 2.239) 3.037 5.542 ( -1.466 -0.718 -2.080) 2.644 5.565 ( -0.296 1.122 -1.895) 2.222 5.607 ( -0.055 -0.882 -0.743) 1.155 5.635 ( -0.447 -0.090 0.624) 0.773 5.676 ( -0.206 -2.277 0.784) 2.417 5.848 ( 2.411 -7.601 2.010) 8.223 5.898 ( -1.338 -2.727 0.257) 3.048 6.059 ( 0.575 -0.663 -5.964) 6.029 6.155 ( -2.592 4.914 5.016) 7.485 6.277 ( 1.158 10.610 -2.524) 10.967 6.313 ( 0.365 10.798 1.891) 10.969 7.095 ( 0.064 -7.677 2.806) 8.174 7.332 ( 0.053 1.571 -0.773) 1.752 7.370 ( 0.465 -4.361 -3.653) 5.708 7.679 ( -2.481 -7.623 4.948) 9.420 7.773 ( 2.030 -0.865 -2.732) 3.511 ======================= Grid point 88 (37/57) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 13.202 -0.000 4.235) 13.864 1.335 ( 13.541 -0.000 -0.107) 13.541 1.614 ( 13.331 -0.000 -0.810) 13.356 1.668 ( 5.414 -0.000 -3.412) 6.399 1.728 ( -1.052 0.000 -0.373) 1.116 1.796 ( -3.043 0.000 5.791) 6.542 1.861 ( -4.481 0.000 -4.142) 6.102 1.870 ( -9.198 0.000 2.573) 9.551 1.913 ( -4.872 0.000 -1.827) 5.204 1.967 ( -10.390 0.000 1.149) 10.453 2.014 ( -6.837 0.000 2.487) 7.275 2.063 ( -5.301 0.000 4.593) 7.014 2.154 ( -4.577 0.000 -3.408) 5.706 2.157 ( -4.035 0.000 0.424) 4.058 2.264 ( 3.111 -0.000 -7.119) 7.769 2.279 ( -1.873 0.000 -1.668) 2.508 2.307 ( -6.677 0.000 2.253) 7.047 2.337 ( -1.575 0.000 2.989) 3.378 2.377 ( 7.269 -0.000 0.248) 7.273 2.438 ( -6.045 0.000 0.452) 6.062 2.727 ( 14.244 -0.000 -2.730) 14.503 2.789 ( 10.962 -0.000 -8.604) 13.935 2.802 ( 0.109 -0.000 -7.645) 7.645 2.935 ( 8.744 -0.000 1.284) 8.838 2.938 ( 2.842 -0.000 9.521) 9.936 3.163 ( 1.039 -0.000 3.104) 3.273 3.261 ( -9.251 0.000 2.574) 9.602 3.278 ( -7.836 0.000 -3.609) 8.627 3.365 ( 1.130 -0.000 6.517) 6.615 3.413 ( 0.416 -0.000 2.782) 2.813 3.605 ( -1.702 0.000 -1.051) 2.000 3.635 ( -2.357 0.000 -1.513) 2.801 3.770 ( -1.358 0.000 -2.808) 3.119 4.731 ( -0.135 0.000 -0.098) 0.167 4.763 ( 0.676 -0.000 0.966) 1.179 4.782 ( 3.957 -0.000 -1.721) 4.315 4.852 ( 1.292 -0.000 3.564) 3.791 4.867 ( 1.350 -0.000 0.045) 1.350 4.904 ( -0.967 0.000 0.830) 1.274 4.976 ( -0.811 0.000 -2.270) 2.410 5.000 ( -3.955 0.000 -1.458) 4.215 5.019 ( 0.317 -0.000 2.412) 2.432 5.027 ( -2.429 0.000 -1.135) 2.681 5.061 ( -2.444 0.000 0.059) 2.445 5.088 ( -1.490 0.000 -2.234) 2.685 5.168 ( -3.766 0.000 0.983) 3.892 5.219 ( 0.075 -0.000 0.650) 0.654 5.280 ( 0.665 -0.000 -0.609) 0.902 5.325 ( 0.453 -0.000 1.312) 1.388 5.372 ( 0.264 -0.000 0.884) 0.923 5.391 ( -2.457 0.000 0.017) 2.457 5.431 ( -0.958 0.000 -0.941) 1.343 5.452 ( -0.714 0.000 -0.328) 0.785 5.487 ( 0.672 -0.000 -0.147) 0.688 5.522 ( -0.665 0.000 3.092) 3.162 5.552 ( -0.854 0.000 -4.088) 4.176 5.612 ( -0.085 0.000 -0.946) 0.950 5.760 ( 1.466 -0.000 -4.559) 4.789 5.882 ( 4.917 -0.000 3.224) 5.879 5.892 ( 1.644 -0.000 -5.775) 6.005 6.141 ( 6.861 -0.000 9.923) 12.064 6.330 ( -16.012 0.000 -2.058) 16.144 6.568 ( 0.181 -0.000 2.501) 2.507 6.721 ( 7.960 -0.000 -2.882) 8.466 6.781 ( 6.101 -0.000 -3.081) 6.835 6.889 ( -10.136 0.000 -2.463) 10.431 7.128 ( -7.105 0.000 3.048) 7.731 7.551 ( 4.462 -0.000 0.568) 4.498 7.677 ( -2.670 0.000 1.680) 3.154 ======================= Grid point 90 (38/57) ======================= q-point: (-0.62 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 6.562 7.731 -1.143) 10.204 1.559 ( -7.329 3.517 -2.400) 8.476 1.598 ( 8.992 -6.193 -0.664) 10.939 1.646 ( -4.272 2.070 -1.672) 5.033 1.723 ( 0.550 0.682 4.091) 4.184 1.767 ( -0.600 2.194 -0.504) 2.329 1.813 ( -2.347 -3.369 -1.434) 4.349 1.845 ( -0.066 -2.140 2.482) 3.277 1.904 ( 4.248 -1.848 -4.110) 6.193 1.921 ( 0.398 1.393 4.225) 4.467 1.980 ( 2.545 -3.384 5.119) 6.643 2.003 ( -3.507 -1.554 1.665) 4.181 2.056 ( -5.440 1.121 3.915) 6.795 2.127 ( -0.585 -3.096 -4.063) 5.142 2.212 ( -2.568 3.039 1.802) 4.368 2.259 ( -0.414 -0.548 -1.999) 2.113 2.285 ( -0.965 -2.088 -2.540) 3.427 2.306 ( -1.497 -2.187 -4.149) 4.923 2.385 ( -2.643 -4.213 9.150) 10.414 2.509 ( 7.969 1.495 -4.569) 9.307 2.665 ( -3.645 7.374 -4.209) 9.240 2.807 ( -3.395 -5.205 -5.412) 8.241 2.904 ( -6.779 9.473 3.831) 12.262 3.016 ( 7.412 -0.051 3.817) 8.338 3.109 ( -1.117 -0.457 2.577) 2.846 3.152 ( 5.686 2.078 -1.658) 6.277 3.191 ( 11.027 -0.082 -3.613) 11.604 3.218 ( -2.432 -6.574 -1.637) 7.198 3.362 ( -4.916 8.018 -2.565) 9.749 3.424 ( 2.053 2.488 6.307) 7.084 3.557 ( 1.209 -0.577 1.551) 2.049 3.622 ( -2.917 -4.353 0.559) 5.270 3.752 ( -2.368 -3.100 -1.792) 4.293 4.719 ( -1.057 -0.757 -0.048) 1.301 4.791 ( 1.677 -0.098 -0.900) 1.905 4.833 ( 1.905 0.060 0.813) 2.072 4.876 ( 0.326 0.390 3.811) 3.844 4.905 ( -3.703 0.929 -1.810) 4.225 4.926 ( 3.018 0.114 -0.147) 3.023 4.929 ( 2.353 -1.172 0.124) 2.632 4.961 ( 0.079 -0.239 -3.025) 3.036 4.993 ( 0.634 0.644 0.000) 0.903 5.027 ( -0.314 -1.006 0.130) 1.062 5.052 ( -0.983 -2.020 2.494) 3.356 5.081 ( -0.317 -1.533 -0.871) 1.791 5.127 ( -0.742 0.124 0.217) 0.783 5.223 ( -0.187 -0.198 0.493) 0.563 5.278 ( -0.485 0.865 -0.516) 1.118 5.329 ( 0.372 2.392 2.230) 3.291 5.336 ( -1.639 1.263 0.194) 2.078 5.390 ( 0.648 -0.732 0.540) 1.117 5.416 ( -0.285 -0.600 -1.066) 1.256 5.430 ( -1.265 -0.208 0.721) 1.471 5.494 ( -1.039 -1.001 -0.388) 1.494 5.527 ( 0.974 1.298 -1.643) 2.309 5.556 ( 1.108 -1.406 1.628) 2.420 5.597 ( -0.718 0.941 -2.088) 2.400 5.758 ( 1.172 2.935 -2.968) 4.336 5.874 ( -0.554 3.174 -1.016) 3.379 6.002 ( -5.064 -6.652 -4.036) 9.283 6.115 ( 0.198 -5.146 2.279) 5.632 6.275 ( 5.720 1.158 7.670) 9.638 6.550 ( -7.616 1.105 4.418) 8.874 6.681 ( -2.205 -0.308 -9.410) 9.670 6.780 ( 1.579 5.717 -4.559) 7.481 6.941 ( 5.985 -7.814 -4.247) 10.720 7.065 ( -1.532 2.391 7.810) 8.310 7.611 ( 2.654 0.526 0.791) 2.819 7.642 ( -2.038 -0.144 1.574) 2.579 ======================= Grid point 91 (39/57) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -11.957 12.154 -3.872) 17.484 1.318 ( -5.169 18.145 -8.184) 20.565 1.634 ( -3.113 7.009 -0.738) 7.705 1.674 ( -0.247 3.127 1.419) 3.442 1.776 ( 2.968 -2.972 -2.248) 4.764 1.809 ( 2.852 -2.775 -1.259) 4.174 1.822 ( 0.440 -6.543 0.958) 6.628 1.933 ( 6.982 -6.013 1.713) 9.372 1.948 ( 2.303 1.172 -3.128) 4.058 1.985 ( 2.883 -4.952 5.631) 8.033 2.009 ( 2.096 -3.358 2.792) 4.844 2.031 ( -0.758 -5.277 6.583) 8.471 2.067 ( 1.347 -2.451 1.659) 3.252 2.166 ( -1.226 -1.995 0.618) 2.422 2.225 ( 5.846 -5.079 0.173) 7.746 2.283 ( 1.304 -2.700 -1.943) 3.573 2.288 ( 0.169 -2.247 -0.670) 2.351 2.329 ( 0.296 -4.122 0.774) 4.204 2.430 ( 0.425 -4.273 4.613) 6.302 2.512 ( -5.565 8.588 1.614) 10.360 2.582 ( 4.248 2.315 -5.330) 7.198 2.647 ( -7.109 11.288 5.559) 14.452 2.782 ( -3.975 -0.835 -7.090) 8.171 3.025 ( -7.428 8.045 -3.033) 11.362 3.090 ( 1.604 6.014 3.223) 7.009 3.124 ( -1.813 -0.947 -4.000) 4.493 3.199 ( 0.373 -1.918 0.056) 1.955 3.261 ( -0.594 -7.780 -1.217) 7.897 3.422 ( -0.530 1.960 4.519) 4.954 3.491 ( 15.097 1.740 -3.386) 15.570 3.568 ( -1.365 -0.033 1.830) 2.283 3.644 ( -2.057 -7.353 -1.449) 7.772 3.745 ( -0.396 -1.299 1.668) 2.151 4.700 ( -1.826 0.678 0.328) 1.975 4.796 ( -0.135 1.563 -2.588) 3.027 4.834 ( -1.042 0.189 3.295) 3.461 4.849 ( -0.894 -0.455 -0.799) 1.283 4.902 ( -0.496 -1.257 0.992) 1.677 4.943 ( 0.264 0.037 -1.780) 1.800 4.951 ( 1.209 -1.897 0.510) 2.307 4.990 ( 1.453 -0.674 0.507) 1.680 5.036 ( 0.543 -2.388 -0.123) 2.452 5.058 ( 1.625 -1.686 1.031) 2.559 5.076 ( 1.461 -1.907 1.664) 2.922 5.098 ( 0.027 -3.615 -1.693) 3.992 5.149 ( 3.172 0.292 -0.499) 3.224 5.208 ( -0.576 0.795 -0.525) 1.113 5.256 ( 0.325 1.827 0.530) 1.929 5.292 ( -1.572 1.351 0.533) 2.140 5.343 ( 1.408 1.215 1.319) 2.280 5.402 ( 0.641 0.200 -0.020) 0.672 5.426 ( -0.558 -0.232 1.192) 1.337 5.436 ( 0.752 -1.840 1.084) 2.264 5.482 ( -1.154 -2.161 -0.841) 2.590 5.540 ( 1.384 -0.403 -0.580) 1.554 5.557 ( -1.522 0.311 -0.398) 1.604 5.591 ( 0.368 -1.028 -0.844) 1.380 5.707 ( -3.338 1.963 -1.781) 4.262 5.804 ( 0.422 3.569 -4.257) 5.571 5.943 ( -0.526 3.196 4.158) 5.270 6.305 ( -4.125 -2.737 -6.147) 7.893 6.332 ( 4.319 3.378 4.247) 6.936 6.417 ( 1.706 -10.357 -0.348) 10.502 6.670 ( -3.730 0.861 2.471) 4.557 6.733 ( 4.287 7.283 -5.564) 10.118 7.003 ( -0.841 -0.975 1.955) 2.341 7.156 ( 5.530 -9.184 1.001) 10.767 7.582 ( -2.563 3.702 1.284) 4.682 7.669 ( 1.759 -2.779 0.256) 3.299 ======================= Grid point 92 (40/57) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -3.686 14.561 2.411) 15.213 1.075 ( 2.698 24.607 -4.500) 25.160 1.379 ( -8.023 14.777 -7.895) 18.576 1.654 ( -3.783 5.605 -5.845) 8.938 1.766 ( -0.504 0.015 2.100) 2.159 1.869 ( -0.206 -7.786 -2.395) 8.148 1.936 ( 2.827 -3.044 1.879) 4.559 1.976 ( 0.735 0.102 1.825) 1.970 2.034 ( -0.373 -0.773 8.558) 8.601 2.066 ( 2.338 -4.272 2.319) 5.394 2.098 ( 2.261 -5.522 1.695) 6.203 2.164 ( 2.849 -4.508 0.637) 5.371 2.181 ( -2.089 5.312 8.324) 10.093 2.195 ( 0.309 -5.119 1.915) 5.474 2.245 ( 3.079 -4.570 2.521) 6.060 2.310 ( 1.227 -2.453 -0.996) 2.918 2.323 ( -1.080 -0.211 3.512) 3.681 2.379 ( 1.973 -4.457 -1.039) 4.984 2.421 ( 1.610 -4.909 -0.201) 5.170 2.491 ( -2.488 -4.038 -2.145) 5.205 2.563 ( 5.766 -0.806 0.607) 5.853 2.611 ( 0.623 4.971 -5.927) 7.761 2.647 ( -4.094 2.880 -11.238) 12.303 2.833 ( -3.865 3.110 -3.613) 6.137 3.070 ( -0.125 3.942 -2.081) 4.459 3.075 ( -1.718 1.940 -0.083) 2.592 3.282 ( 2.968 -4.641 6.075) 8.201 3.316 ( -0.280 -1.709 2.341) 2.912 3.420 ( 0.358 -3.592 0.472) 3.641 3.494 ( -5.033 0.944 4.586) 6.874 3.619 ( -1.338 -2.712 1.344) 3.309 3.716 ( 7.931 1.195 -5.577) 9.768 3.763 ( -0.586 -2.549 -0.972) 2.790 4.657 ( -1.741 2.086 1.556) 3.131 4.767 ( 0.551 3.032 -1.899) 3.619 4.816 ( -1.568 0.485 1.714) 2.373 4.844 ( -0.258 -0.236 -1.080) 1.136 4.924 ( 0.795 -2.957 0.690) 3.139 4.945 ( 0.387 -0.366 -0.996) 1.129 4.965 ( -2.282 -1.222 1.948) 3.239 5.026 ( -2.257 -4.014 2.560) 5.269 5.057 ( 0.024 -0.807 0.763) 1.111 5.079 ( 1.095 -2.862 -2.087) 3.707 5.119 ( 2.092 -2.082 -1.318) 3.232 5.142 ( 0.728 -4.264 -2.359) 4.927 5.195 ( 2.753 0.318 0.073) 2.773 5.238 ( 2.116 -0.097 0.076) 2.120 5.252 ( 1.185 0.589 2.256) 2.615 5.273 ( 0.323 -1.142 -1.287) 1.750 5.355 ( 0.369 0.598 2.204) 2.314 5.383 ( -3.402 0.145 0.777) 3.492 5.425 ( 2.076 1.438 -0.496) 2.573 5.456 ( -1.029 -1.827 1.645) 2.665 5.515 ( 0.752 -4.018 -0.011) 4.088 5.536 ( -0.291 -0.371 1.347) 1.427 5.574 ( -0.382 -2.537 0.181) 2.572 5.597 ( 0.566 -1.307 -3.162) 3.468 5.659 ( 0.403 2.076 -1.584) 2.643 5.792 ( 2.722 4.249 -3.385) 6.076 5.927 ( 1.879 4.583 3.018) 5.800 6.137 ( -8.442 0.438 -8.731) 12.152 6.324 ( 1.273 7.134 5.409) 9.043 6.573 ( -1.769 7.418 0.713) 7.659 6.663 ( -2.598 10.000 0.810) 10.364 6.692 ( 7.162 -15.522 -1.371) 17.149 7.069 ( 2.431 -8.777 0.203) 9.109 7.333 ( 3.039 -11.713 1.743) 12.226 7.498 ( -2.381 5.089 0.429) 5.635 7.724 ( 1.281 -3.128 -0.513) 3.419 ======================= Grid point 93 (41/57) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 7.928 19.816 0.627) 21.352 0.992 ( 14.689 16.303 13.455) 25.741 1.125 ( -1.965 10.995 -14.225) 18.086 1.414 ( -12.056 6.634 -16.975) 21.852 1.796 ( 0.042 2.576 7.737) 8.154 1.818 ( -6.089 20.753 16.253) 27.054 1.884 ( -2.519 -0.910 0.088) 2.680 1.971 ( 0.139 0.070 0.733) 0.749 2.003 ( -1.542 2.420 4.195) 5.082 2.120 ( 2.392 -6.277 2.231) 7.078 2.151 ( -0.731 -3.397 3.462) 4.905 2.195 ( -0.978 -7.437 1.428) 7.636 2.253 ( 0.980 -1.515 -0.584) 1.897 2.278 ( 2.364 -6.665 -1.581) 7.247 2.328 ( 0.148 -2.743 -2.604) 3.785 2.364 ( 2.877 -1.876 -2.063) 4.007 2.408 ( 1.257 2.368 -6.127) 6.688 2.418 ( 2.189 -3.439 0.501) 4.107 2.447 ( -1.921 -6.338 -5.409) 8.551 2.509 ( -1.548 -6.065 -1.851) 6.527 2.530 ( 2.808 -6.167 -4.592) 8.186 2.604 ( -6.058 -6.087 -1.724) 8.759 2.699 ( 2.060 -3.411 -0.183) 3.989 2.809 ( 3.519 1.698 4.024) 5.609 2.987 ( -4.088 2.351 -6.782) 8.261 3.052 ( 0.312 2.396 2.232) 3.290 3.309 ( 1.382 2.252 0.459) 2.681 3.388 ( 0.934 -0.974 9.878) 9.970 3.427 ( -1.093 0.298 5.101) 5.225 3.493 ( 2.817 -3.328 -0.780) 4.430 3.626 ( -1.557 -3.068 3.200) 4.699 3.747 ( -1.411 -0.742 -3.246) 3.616 3.774 ( 0.786 -0.722 -6.481) 6.568 4.618 ( -0.428 2.928 1.239) 3.208 4.751 ( 1.644 3.590 -0.364) 3.966 4.796 ( -0.177 0.320 -1.562) 1.604 4.850 ( 0.920 -0.503 -1.652) 1.957 4.923 ( -2.277 -0.317 2.813) 3.632 4.949 ( -0.291 -0.043 0.441) 0.530 4.984 ( 1.211 -2.383 1.068) 2.879 5.010 ( -1.210 -1.962 0.453) 2.349 5.083 ( 0.009 -2.329 0.475) 2.377 5.117 ( 1.100 -0.519 -1.870) 2.231 5.146 ( -1.004 -2.422 -1.636) 3.090 5.189 ( 0.426 -4.991 -0.978) 5.103 5.230 ( -0.611 0.383 1.797) 1.936 5.246 ( 0.863 -2.870 0.356) 3.018 5.290 ( -1.284 -4.122 0.031) 4.318 5.317 ( 1.168 0.216 0.179) 1.201 5.329 ( -0.610 -0.760 0.019) 0.975 5.360 ( 0.292 0.525 1.812) 1.909 5.439 ( 1.033 2.093 -0.217) 2.344 5.464 ( 0.393 -1.186 1.088) 1.657 5.525 ( -1.319 -1.362 -0.688) 2.017 5.568 ( 1.342 -0.777 -0.406) 1.602 5.583 ( -0.022 -2.381 -1.082) 2.615 5.613 ( -0.055 -1.414 -1.071) 1.775 5.658 ( 0.537 0.448 0.109) 0.708 5.780 ( 0.368 0.102 0.319) 0.498 5.890 ( -5.635 2.257 0.934) 6.141 6.058 ( 4.655 0.937 -8.679) 9.893 6.272 ( -2.011 7.282 5.110) 9.120 6.479 ( 0.714 10.018 -0.339) 10.049 6.523 ( -0.448 11.276 1.893) 11.443 6.891 ( 0.360 -13.419 0.340) 13.428 7.195 ( 0.974 -10.397 -2.473) 10.732 7.429 ( 0.108 4.660 0.347) 4.674 7.468 ( -2.326 -12.103 3.896) 12.925 7.764 ( 1.353 -1.782 -1.713) 2.818 ======================= Grid point 94 (42/57) ======================= q-point: (-0.12 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 12.012 16.252 0.132) 20.210 1.028 ( 4.564 5.475 -10.626) 12.795 1.125 ( -3.550 5.794 -20.613) 21.704 1.196 ( 9.390 8.763 8.880) 15.615 1.649 ( 11.380 19.589 24.635) 33.468 1.831 ( -0.209 -1.186 1.771) 2.141 1.854 ( -1.146 1.653 3.368) 3.923 1.974 ( 1.334 0.413 1.057) 1.752 1.988 ( 0.626 1.889 0.316) 2.014 2.139 ( -2.628 -2.149 -2.395) 4.155 2.180 ( -2.079 -4.728 2.251) 5.634 2.240 ( -3.272 -7.783 -0.671) 8.470 2.252 ( 3.154 6.857 -2.391) 7.917 2.285 ( -1.112 2.777 -8.279) 8.803 2.322 ( -4.274 -5.948 0.025) 7.324 2.383 ( -3.232 -2.661 -1.865) 4.583 2.424 ( 1.567 2.798 -1.923) 3.739 2.457 ( -4.096 -5.884 -1.171) 7.265 2.479 ( 2.731 -7.391 -2.549) 8.281 2.544 ( -3.917 -2.070 5.055) 6.722 2.570 ( -5.547 -12.536 -2.869) 14.006 2.629 ( 0.892 -6.238 -1.385) 6.452 2.693 ( -2.915 -3.522 -2.923) 5.426 2.824 ( -5.486 5.854 2.343) 8.358 2.920 ( 3.049 -1.837 -2.699) 4.467 3.050 ( 0.132 0.360 4.833) 4.848 3.345 ( 4.972 3.332 -2.134) 6.355 3.379 ( -0.709 0.758 3.415) 3.569 3.442 ( -0.497 3.633 4.275) 5.632 3.554 ( 0.026 -0.011 7.184) 7.184 3.660 ( 1.043 -5.204 -0.311) 5.316 3.714 ( -2.257 -2.335 -3.593) 4.844 3.751 ( -2.062 -1.355 -6.057) 6.540 4.613 ( 2.574 1.824 0.974) 3.301 4.748 ( 2.492 3.678 -1.162) 4.592 4.792 ( 0.291 -0.009 -2.390) 2.408 4.856 ( 0.018 -0.145 -1.162) 1.171 4.908 ( -1.072 -0.325 1.325) 1.736 4.963 ( 0.796 -0.853 1.450) 1.861 4.992 ( -0.293 1.491 -0.396) 1.571 5.040 ( 0.734 -1.271 1.760) 2.292 5.089 ( -1.642 -0.767 1.167) 2.156 5.116 ( -0.251 -0.646 -0.069) 0.696 5.156 ( -0.447 -3.307 -2.731) 4.313 5.196 ( -2.912 -1.104 1.313) 3.380 5.228 ( -1.189 -2.210 0.692) 2.603 5.259 ( -3.348 -1.441 -0.967) 3.771 5.271 ( -0.238 -2.488 -0.649) 2.582 5.328 ( -1.624 -3.882 -0.487) 4.237 5.355 ( 0.228 1.651 0.074) 1.668 5.380 ( 1.067 -2.047 0.825) 2.451 5.420 ( 0.278 1.224 -1.195) 1.733 5.483 ( -0.474 -0.559 1.295) 1.488 5.524 ( 0.258 -0.348 0.889) 0.989 5.584 ( 1.241 0.779 -0.926) 1.734 5.608 ( 0.015 -1.336 -0.510) 1.430 5.626 ( -0.595 -2.015 0.379) 2.135 5.638 ( -0.760 0.266 1.130) 1.388 5.759 ( -5.244 -2.578 -6.722) 8.907 5.868 ( 3.722 -3.082 6.567) 8.153 6.126 ( 4.528 1.497 -1.718) 5.069 6.163 ( -2.830 6.003 2.903) 7.244 6.414 ( 4.449 9.478 -3.627) 11.081 6.485 ( 6.213 9.693 1.837) 11.659 6.962 ( -5.882 -11.041 0.774) 12.534 7.249 ( -4.291 -7.648 -3.148) 9.317 7.406 ( 2.575 4.817 0.090) 5.463 7.506 ( -7.779 -10.858 4.946) 14.243 7.779 ( -0.541 -0.085 -2.298) 2.362 ======================= Grid point 99 (43/57) ======================= q-point: (-0.62 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -11.310 0.000 -7.331) 13.479 1.573 ( -0.135 0.000 -2.242) 2.246 1.657 ( 3.901 -0.000 -1.739) 4.271 1.663 ( 4.701 -0.000 -1.665) 4.987 1.740 ( -0.071 0.000 2.317) 2.318 1.782 ( -2.696 0.000 3.090) 4.101 1.782 ( 3.127 -0.000 0.020) 3.127 1.838 ( 0.095 -0.000 -3.324) 3.326 1.925 ( 1.006 -0.000 8.255) 8.316 1.951 ( 3.026 -0.000 -4.414) 5.352 1.959 ( 2.992 -0.000 0.729) 3.079 2.027 ( -1.015 0.000 9.420) 9.474 2.105 ( 2.162 -0.000 -5.157) 5.592 2.106 ( 6.502 -0.000 4.169) 7.724 2.179 ( -5.699 0.000 1.649) 5.932 2.238 ( -0.614 0.000 1.621) 1.733 2.258 ( -0.170 0.000 -1.047) 1.061 2.261 ( 1.635 -0.000 -1.348) 2.119 2.395 ( 2.141 -0.000 5.939) 6.313 2.590 ( 0.237 -0.000 -10.004) 10.006 2.656 ( 0.583 -0.000 2.298) 2.371 2.680 ( -5.092 0.000 -6.156) 7.989 2.892 ( -4.578 0.000 3.807) 5.954 2.987 ( -6.289 0.000 3.088) 7.007 3.134 ( 3.141 -0.000 0.637) 3.205 3.154 ( -1.777 0.000 2.053) 2.715 3.170 ( 1.708 -0.000 1.054) 2.007 3.302 ( -8.177 0.000 -3.084) 8.739 3.369 ( -5.843 0.000 -5.272) 7.870 3.511 ( 15.565 -0.000 -5.311) 16.446 3.541 ( -0.581 0.000 1.010) 1.165 3.579 ( 1.880 -0.000 2.992) 3.533 3.736 ( -0.209 0.000 3.585) 3.591 4.702 ( -0.717 0.000 0.173) 0.738 4.806 ( -0.338 0.000 -2.698) 2.719 4.835 ( -2.073 0.000 0.747) 2.204 4.866 ( -1.135 0.000 1.088) 1.572 4.866 ( 0.395 0.000 3.866) 3.886 4.946 ( -0.046 0.000 -1.552) 1.553 4.947 ( -0.597 0.000 0.103) 0.605 4.972 ( -1.153 0.000 0.587) 1.294 5.017 ( 1.875 -0.000 -1.615) 2.474 5.041 ( 3.294 -0.000 0.776) 3.384 5.058 ( -1.043 0.000 -1.547) 1.866 5.058 ( 2.198 -0.000 1.623) 2.732 5.156 ( 4.085 -0.000 -0.968) 4.198 5.213 ( -0.703 0.000 -0.591) 0.919 5.271 ( -0.882 0.000 -0.126) 0.891 5.310 ( -1.877 0.000 1.750) 2.566 5.369 ( 0.699 -0.000 3.776) 3.840 5.398 ( -0.323 0.000 0.861) 0.919 5.412 ( 0.289 -0.000 -0.011) 0.289 5.419 ( 1.627 -0.000 0.141) 1.633 5.466 ( -2.194 0.000 -0.624) 2.281 5.538 ( 0.335 -0.000 -2.623) 2.645 5.556 ( -2.877 0.000 3.205) 4.307 5.583 ( 0.391 -0.000 -1.870) 1.911 5.729 ( -4.048 0.000 -1.850) 4.450 5.875 ( 0.927 -0.000 -2.738) 2.891 5.985 ( 7.039 -0.000 -5.092) 8.688 6.153 ( 6.644 -0.000 0.462) 6.660 6.368 ( -11.375 0.000 -5.032) 12.439 6.394 ( 4.568 -0.000 6.052) 7.583 6.643 ( -1.635 0.000 5.906) 6.128 6.908 ( 4.608 -0.000 -2.816) 5.400 6.918 ( 3.432 -0.000 -9.420) 10.026 7.066 ( -2.737 0.000 7.184) 7.687 7.625 ( -0.925 0.000 1.412) 1.688 7.634 ( -0.060 0.000 0.782) 0.784 ======================= Grid point 101 (44/57) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -0.746 10.841 -0.526) 10.880 1.502 ( 3.165 19.105 -4.225) 19.821 1.620 ( -5.231 2.286 -4.184) 7.078 1.663 ( -2.472 -1.639 -1.734) 3.436 1.735 ( -1.805 1.367 -2.252) 3.193 1.782 ( 1.680 -3.143 1.188) 3.757 1.875 ( 2.096 -2.665 1.387) 3.663 1.904 ( 3.698 -8.077 1.791) 9.062 1.961 ( -0.008 -2.121 -4.277) 4.774 2.013 ( 2.498 -1.362 8.667) 9.122 2.036 ( 2.108 -1.000 4.357) 4.942 2.087 ( -0.418 0.081 4.119) 4.141 2.095 ( 4.176 -2.023 5.943) 7.540 2.136 ( 2.413 -1.350 0.893) 2.906 2.234 ( 0.105 -3.148 -3.594) 4.779 2.250 ( 1.006 -4.389 2.292) 5.053 2.254 ( -0.980 -5.705 -0.851) 5.851 2.317 ( 4.191 -2.057 -2.336) 5.221 2.442 ( -2.059 1.050 -1.842) 2.955 2.532 ( 3.024 2.783 1.737) 4.462 2.578 ( -7.002 -1.661 -4.380) 8.424 2.659 ( -1.014 10.525 2.567) 10.881 2.763 ( -0.159 6.445 0.293) 6.453 2.982 ( -4.496 5.253 -3.717) 7.850 3.038 ( -3.354 -4.208 -3.104) 6.212 3.131 ( -1.855 -2.645 -2.897) 4.339 3.178 ( -0.241 3.679 -0.232) 3.694 3.245 ( -1.585 -5.962 2.312) 6.588 3.334 ( -0.025 -6.171 -0.867) 6.231 3.516 ( -1.711 2.666 1.860) 3.673 3.581 ( -1.290 -2.090 4.041) 4.729 3.729 ( 0.022 -0.454 4.215) 4.239 3.748 ( 8.957 0.962 -6.092) 10.875 4.686 ( -1.139 0.753 1.757) 2.225 4.788 ( -0.254 -0.748 -1.183) 1.422 4.827 ( -0.399 0.210 -0.450) 0.637 4.847 ( -0.806 1.243 2.225) 2.673 4.874 ( -1.046 -1.884 2.265) 3.126 4.933 ( -1.970 -1.440 0.977) 2.628 4.941 ( 0.222 -0.106 -1.663) 1.681 4.964 ( -0.726 -1.209 2.618) 2.974 5.033 ( 0.075 -0.411 -1.151) 1.224 5.066 ( 1.060 -0.673 -2.170) 2.507 5.071 ( 0.861 -1.799 -2.021) 2.840 5.104 ( 2.376 -0.613 -0.248) 2.467 5.210 ( 2.072 0.998 -1.166) 2.578 5.230 ( 3.128 -0.824 -1.505) 3.567 5.255 ( -1.034 -0.463 1.035) 1.534 5.275 ( -2.117 1.000 3.172) 3.943 5.364 ( -2.904 0.270 2.972) 4.164 5.383 ( -1.393 0.036 1.182) 1.827 5.423 ( -0.245 -0.917 0.194) 0.969 5.445 ( 1.506 -1.356 -0.679) 2.137 5.467 ( 3.112 0.424 1.177) 3.354 5.526 ( -1.265 -0.384 2.510) 2.837 5.536 ( -0.782 -1.352 -0.569) 1.663 5.583 ( 0.733 -0.303 -4.082) 4.159 5.698 ( 0.596 1.470 -1.938) 2.504 5.866 ( -0.186 2.562 -2.894) 3.869 6.047 ( 6.409 7.918 -2.331) 10.451 6.153 ( -7.263 0.701 -8.590) 11.271 6.389 ( 6.860 -13.184 0.443) 14.868 6.442 ( 2.812 4.151 2.847) 5.766 6.644 ( -1.394 -0.330 6.917) 7.064 6.864 ( 2.132 10.976 -2.562) 11.471 6.961 ( -2.742 -2.272 1.042) 3.710 7.110 ( 0.797 -11.503 0.957) 11.571 7.584 ( -1.434 4.048 0.363) 4.310 7.656 ( 0.255 -3.768 0.073) 3.777 ======================= Grid point 102 (45/57) ======================= q-point: (-0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 8.513 13.825 5.459) 17.129 1.356 ( 1.626 17.835 -0.823) 17.928 1.421 ( 1.086 18.012 -4.638) 18.631 1.549 ( -11.105 7.481 -11.571) 17.697 1.735 ( -0.288 -9.773 0.481) 9.789 1.820 ( -0.131 -1.006 1.941) 2.190 1.944 ( 0.804 -3.873 2.054) 4.457 1.963 ( -1.075 -2.045 1.282) 2.642 2.026 ( -2.081 -2.836 3.611) 5.041 2.046 ( -0.394 -6.327 3.229) 7.114 2.083 ( 2.865 -6.100 1.007) 6.814 2.115 ( -0.497 -0.755 4.717) 4.803 2.188 ( -1.375 -6.905 1.519) 7.203 2.237 ( 2.600 -1.770 -0.057) 3.145 2.259 ( 0.430 -5.419 4.299) 6.931 2.278 ( 1.382 0.875 5.178) 5.430 2.331 ( 0.513 -2.919 -0.020) 2.964 2.370 ( -0.903 -1.735 -2.564) 3.225 2.402 ( -4.927 5.819 2.366) 7.984 2.422 ( 2.776 -1.171 -3.961) 4.977 2.505 ( -4.789 -0.769 -2.414) 5.418 2.637 ( 2.357 1.078 -1.144) 2.833 2.723 ( 5.495 9.982 -11.030) 15.858 2.858 ( 1.367 4.828 -1.654) 5.283 3.019 ( -3.465 0.499 -3.357) 4.851 3.132 ( -0.197 4.935 0.854) 5.012 3.231 ( 2.925 -14.297 1.024) 14.629 3.263 ( -2.042 -7.319 -0.027) 7.599 3.427 ( 0.969 -1.230 4.579) 4.840 3.473 ( 2.599 2.714 0.255) 3.766 3.587 ( -1.737 -2.047 3.877) 4.715 3.692 ( -5.274 -2.151 2.077) 6.063 3.826 ( 3.304 2.999 -5.320) 6.944 4.670 ( 0.191 2.242 2.424) 3.308 4.791 ( 0.259 -0.180 -1.762) 1.790 4.813 ( 0.215 1.547 0.862) 1.784 4.839 ( 0.269 -0.739 -1.028) 1.294 4.903 ( -0.522 -3.159 1.281) 3.448 4.904 ( -2.280 -1.623 1.434) 3.145 4.959 ( 1.421 -0.575 0.931) 1.794 4.977 ( -0.070 -1.083 2.510) 2.735 5.038 ( -0.584 -2.059 0.040) 2.141 5.070 ( 0.938 -1.543 -1.750) 2.514 5.105 ( 0.195 -2.790 -3.577) 4.541 5.139 ( 1.299 -0.458 -2.177) 2.576 5.214 ( -1.249 -0.923 0.125) 1.558 5.227 ( -1.552 -0.722 1.224) 2.104 5.257 ( -0.395 -0.019 1.344) 1.401 5.304 ( 0.946 -1.521 1.268) 2.195 5.329 ( 0.352 0.559 1.444) 1.588 5.369 ( -0.496 0.682 0.409) 0.937 5.427 ( -0.734 -1.387 1.297) 2.036 5.486 ( 0.815 -1.684 0.184) 1.879 5.495 ( 1.319 1.403 -0.420) 1.971 5.531 ( -1.428 -2.363 1.039) 2.950 5.553 ( 2.641 -0.470 1.858) 3.263 5.597 ( 1.140 -0.576 -3.023) 3.282 5.680 ( -0.105 1.490 -3.269) 3.594 5.805 ( -2.312 1.616 -3.494) 4.491 5.983 ( -5.571 6.975 0.126) 8.928 6.096 ( 5.758 3.001 -7.631) 10.020 6.413 ( -0.264 7.080 3.191) 7.771 6.597 ( 0.749 -9.197 1.468) 9.343 6.639 ( 1.012 0.319 0.632) 1.235 6.743 ( -1.237 10.609 0.964) 10.724 7.000 ( -0.302 -9.166 0.239) 9.174 7.225 ( -2.186 -12.648 3.050) 13.193 7.529 ( 0.521 5.107 -0.344) 5.145 7.705 ( 1.174 -4.133 -1.132) 4.443 ======================= Grid point 103 (46/57) ======================= q-point: (-0.25 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 1.484 11.714 -10.462) 15.776 1.200 ( -4.104 11.371 -10.332) 15.903 1.341 ( 6.323 14.977 -4.747) 16.936 1.402 ( 10.260 12.593 10.464) 19.322 1.804 ( -2.032 -1.890 1.795) 3.305 1.815 ( -1.211 -6.973 0.343) 7.086 1.932 ( -2.308 -0.306 1.320) 2.677 1.972 ( -2.555 -0.093 2.502) 3.577 2.038 ( 1.970 4.465 6.944) 8.487 2.066 ( -2.754 -6.395 2.867) 7.530 2.109 ( -2.304 -2.961 1.763) 4.146 2.179 ( -0.834 -3.215 -0.230) 3.330 2.223 ( 3.105 9.864 8.764) 13.555 2.255 ( -3.037 -9.061 3.939) 10.336 2.273 ( -1.160 -4.458 0.329) 4.619 2.308 ( -2.514 -5.985 -3.298) 7.281 2.318 ( -0.876 -3.317 0.815) 3.526 2.350 ( -3.915 -3.756 -4.578) 7.099 2.382 ( -1.083 -3.229 0.769) 3.492 2.483 ( 1.483 -4.590 -2.833) 5.594 2.504 ( 0.248 -1.603 3.341) 3.714 2.637 ( 2.236 1.617 -4.382) 5.178 2.686 ( 5.290 10.556 -12.189) 16.970 2.882 ( -0.697 -0.660 -8.078) 8.134 2.932 ( -0.278 3.958 6.178) 7.342 3.089 ( -0.068 3.390 2.334) 4.116 3.324 ( 2.177 -5.126 -0.835) 5.631 3.403 ( -1.426 0.868 1.948) 2.565 3.448 ( 6.112 -8.927 0.965) 10.862 3.527 ( 1.804 0.135 -0.155) 1.816 3.562 ( -5.966 -2.025 5.887) 8.623 3.643 ( -2.330 -3.685 -2.953) 5.266 3.787 ( -1.768 3.481 -2.443) 4.605 4.664 ( 1.689 3.086 1.414) 3.792 4.784 ( -0.287 0.202 -3.706) 3.722 4.819 ( 1.962 1.954 1.243) 3.036 4.850 ( 0.326 -0.472 -1.268) 1.392 4.890 ( -1.007 -1.393 2.878) 3.352 4.930 ( -0.220 -2.236 0.261) 2.262 4.993 ( 0.486 -0.971 0.709) 1.297 5.004 ( 1.617 -2.275 2.515) 3.757 5.068 ( 0.674 -2.408 0.233) 2.512 5.083 ( -2.002 -1.794 -1.600) 3.128 5.119 ( -0.465 -2.343 -1.460) 2.799 5.151 ( 0.502 -1.723 -2.369) 2.972 5.196 ( -2.490 -2.481 0.071) 3.516 5.214 ( -2.798 -1.502 2.282) 3.911 5.241 ( -1.435 0.236 0.472) 1.529 5.297 ( -0.210 0.541 -1.360) 1.478 5.350 ( 0.142 -0.637 1.538) 1.670 5.387 ( 1.687 0.491 1.242) 2.152 5.432 ( -0.715 -0.733 1.295) 1.651 5.477 ( -0.601 0.168 -1.489) 1.614 5.505 ( -0.951 -1.167 0.955) 1.783 5.545 ( -0.900 -2.911 0.804) 3.151 5.590 ( 0.547 -0.674 -2.317) 2.474 5.614 ( 2.152 -0.072 1.310) 2.520 5.661 ( 0.542 1.222 -4.484) 4.679 5.769 ( -2.487 2.804 -4.902) 6.170 5.854 ( 0.735 2.436 5.572) 6.126 6.153 ( 5.133 1.152 -4.367) 6.837 6.303 ( -4.282 8.912 4.129) 10.715 6.589 ( 0.996 6.697 -1.370) 6.908 6.640 ( 1.568 3.829 2.806) 4.999 6.739 ( -1.550 -7.801 -3.391) 8.646 7.073 ( -3.331 -10.662 -0.071) 11.170 7.287 ( -5.390 -11.352 4.224) 13.258 7.507 ( 2.712 5.318 -0.084) 5.970 7.749 ( -0.083 -2.950 -1.633) 3.373 ======================= Grid point 104 (47/57) ======================= q-point: (-0.12 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 8.350 6.065 -10.533) 14.747 1.161 ( 13.144 3.678 -10.075) 16.964 1.348 ( 12.358 14.916 -3.304) 19.650 1.428 ( 3.352 13.452 11.672) 18.123 1.779 ( -3.193 -3.616 -1.784) 5.143 1.846 ( -2.432 -0.797 0.757) 2.669 1.903 ( -3.284 -2.179 2.601) 4.722 1.961 ( -1.029 -5.408 1.340) 5.666 2.073 ( -0.842 -0.648 3.748) 3.895 2.100 ( 3.176 -0.621 5.280) 6.193 2.111 ( -3.321 -4.612 1.293) 5.828 2.136 ( -4.592 -2.816 -1.845) 5.694 2.187 ( -2.058 2.495 4.162) 5.271 2.271 ( -0.785 -0.585 3.445) 3.582 2.279 ( -2.738 -1.723 -2.281) 3.958 2.304 ( -3.637 -3.956 -0.665) 5.415 2.319 ( -0.146 -2.364 1.414) 2.758 2.353 ( -1.571 -1.976 -1.454) 2.913 2.440 ( 1.752 -7.106 0.372) 7.329 2.483 ( -3.388 -0.883 3.226) 4.761 2.529 ( -0.008 -3.368 -2.067) 3.952 2.607 ( -0.363 5.581 -6.373) 8.479 2.702 ( 8.691 5.826 -8.321) 13.368 2.768 ( -3.272 3.306 0.867) 4.732 3.005 ( 5.409 1.216 2.539) 6.098 3.082 ( 0.254 0.939 4.381) 4.487 3.334 ( -6.087 0.570 -0.320) 6.122 3.411 ( 2.651 -3.478 -2.633) 5.105 3.421 ( -12.822 -4.507 2.219) 13.771 3.472 ( 0.551 3.764 -2.928) 4.801 3.629 ( -1.742 -2.613 -4.493) 5.482 3.696 ( 3.353 -1.534 1.690) 4.056 3.736 ( 1.630 -1.491 2.690) 3.481 4.683 ( 3.056 1.897 0.572) 3.642 4.760 ( -0.602 0.547 -2.830) 2.945 4.840 ( 2.214 1.886 0.863) 3.034 4.853 ( 0.066 -0.044 -0.812) 0.816 4.889 ( -1.089 0.014 1.405) 1.778 4.949 ( -0.007 -1.626 -0.140) 1.632 4.992 ( -4.817 -1.733 -0.388) 5.134 5.023 ( -0.807 0.759 -0.556) 1.239 5.056 ( -1.604 -2.010 1.957) 3.231 5.095 ( 0.548 -1.430 0.976) 1.816 5.124 ( -1.182 -2.374 0.279) 2.667 5.142 ( -1.058 -0.479 -0.603) 1.309 5.184 ( -2.503 -0.921 -0.253) 2.679 5.212 ( 0.003 -1.081 0.729) 1.304 5.227 ( -0.431 -3.299 -1.842) 3.803 5.288 ( -0.037 -0.075 -1.532) 1.534 5.353 ( -1.588 0.844 -0.427) 1.848 5.387 ( 0.122 -0.427 1.280) 1.355 5.436 ( 0.820 -0.042 0.192) 0.843 5.482 ( 0.314 -0.502 1.881) 1.972 5.503 ( -1.516 -2.258 0.631) 2.792 5.545 ( -2.543 -2.088 -0.377) 3.311 5.585 ( -2.663 -0.986 -4.012) 4.915 5.605 ( -0.323 0.967 0.033) 1.020 5.651 ( 0.986 0.885 1.162) 1.763 5.755 ( 6.380 1.345 -3.921) 7.608 5.940 ( 4.163 0.369 5.554) 6.951 6.169 ( -2.215 4.299 7.928) 9.287 6.248 ( 7.766 1.667 -3.132) 8.538 6.552 ( 3.696 6.172 -5.476) 9.041 6.646 ( 0.727 1.197 1.534) 2.077 6.739 ( -4.974 -5.426 -3.930) 8.344 7.076 ( -6.750 -7.336 0.779) 9.999 7.289 ( -7.900 -9.250 4.182) 12.863 7.510 ( 3.365 5.191 0.290) 6.193 7.738 ( -2.702 -1.239 -1.783) 3.466 ======================= Grid point 109 (48/57) ======================= q-point: ( 0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 10.112 0.000 6.310) 11.920 1.540 ( -1.729 -0.000 -2.717) 3.221 1.566 ( -9.346 0.000 -7.642) 12.073 1.656 ( 0.241 -0.000 -2.042) 2.056 1.673 ( -0.775 0.000 1.802) 1.961 1.808 ( -0.123 0.000 0.725) 0.735 1.866 ( -2.300 -0.000 -1.262) 2.624 1.900 ( -2.001 0.000 -1.468) 2.482 1.930 ( 2.438 0.000 4.229) 4.882 2.010 ( -4.584 0.000 5.172) 6.911 2.073 ( 0.767 0.000 2.337) 2.459 2.095 ( 2.317 0.000 5.693) 6.147 2.165 ( -0.074 0.000 10.113) 10.113 2.168 ( 2.046 -0.000 4.370) 4.825 2.169 ( -4.032 0.000 -4.908) 6.352 2.245 ( 4.070 0.000 -0.070) 4.071 2.281 ( 5.490 -0.000 -4.485) 7.089 2.369 ( 3.350 0.000 -3.532) 4.868 2.390 ( -2.499 0.000 -3.033) 3.930 2.418 ( -7.038 0.000 -6.761) 9.759 2.623 ( 3.020 0.000 0.640) 3.088 2.759 ( 3.950 -0.000 -1.531) 4.237 2.834 ( 0.501 0.000 3.729) 3.763 2.898 ( 0.850 0.000 3.382) 3.487 3.019 ( -0.032 0.000 -4.901) 4.901 3.050 ( -4.087 0.000 -3.192) 5.186 3.111 ( -0.921 -0.000 -7.029) 7.089 3.196 ( 0.306 0.000 0.630) 0.700 3.405 ( 3.151 0.000 3.027) 4.369 3.533 ( 0.137 -0.000 1.110) 1.119 3.536 ( -0.497 0.000 2.402) 2.453 3.677 ( -6.468 0.000 7.476) 9.886 3.857 ( 3.658 0.000 -5.802) 6.859 4.692 ( 0.683 0.000 2.896) 2.976 4.778 ( -0.386 0.000 -0.610) 0.722 4.821 ( 0.356 0.000 -2.570) 2.595 4.828 ( -2.356 0.000 5.566) 6.044 4.879 ( 0.609 0.000 0.658) 0.897 4.893 ( -0.296 -0.000 -1.188) 1.225 4.950 ( 1.500 0.000 -1.063) 1.838 4.973 ( 0.608 0.000 3.034) 3.094 5.015 ( -1.698 0.000 -0.389) 1.742 5.063 ( 0.724 0.000 -1.523) 1.686 5.079 ( 0.768 0.000 -2.599) 2.710 5.132 ( 1.455 0.000 -1.701) 2.238 5.201 ( -3.083 0.000 0.028) 3.083 5.216 ( -1.935 0.000 0.538) 2.008 5.275 ( 0.997 0.000 2.467) 2.660 5.276 ( 0.423 -0.000 0.679) 0.800 5.332 ( 0.956 0.000 1.846) 2.079 5.390 ( -0.119 0.000 1.208) 1.214 5.402 ( -1.095 0.000 -0.643) 1.270 5.466 ( 0.399 0.000 0.344) 0.526 5.503 ( -0.856 -0.000 2.285) 2.440 5.515 ( 0.489 0.000 -1.271) 1.362 5.550 ( 3.548 -0.000 3.312) 4.853 5.591 ( 1.679 0.000 -3.631) 4.001 5.697 ( -1.060 0.000 -5.017) 5.128 5.822 ( -2.977 0.000 -4.102) 5.068 6.072 ( -1.842 -0.000 -3.848) 4.266 6.157 ( -0.094 0.000 -1.836) 1.838 6.406 ( 4.303 0.000 -3.546) 5.576 6.511 ( 2.765 -0.000 -1.545) 3.167 6.668 ( 2.039 0.000 6.556) 6.865 6.880 ( -7.148 -0.000 4.570) 8.484 6.941 ( -3.622 0.000 3.919) 5.337 7.034 ( 2.513 0.000 -1.847) 3.119 7.620 ( 1.110 -0.000 -1.293) 1.704 7.622 ( 0.685 0.000 -0.179) 0.708 ======================= Grid point 111 (49/57) ======================= q-point: (-0.38 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -5.848 8.351 -8.312) 13.154 1.460 ( -4.638 14.131 -2.266) 15.044 1.543 ( 7.187 7.686 5.002) 11.651 1.636 ( 2.845 -5.048 1.279) 5.934 1.653 ( 2.871 4.701 0.482) 5.530 1.789 ( -3.895 -1.023 0.991) 4.147 1.845 ( -5.364 -6.691 2.395) 8.904 1.890 ( -2.569 -6.113 -0.490) 6.649 1.944 ( -4.215 -0.264 0.496) 4.252 2.009 ( 0.108 -7.553 5.145) 9.140 2.083 ( -4.543 -0.453 -0.888) 4.651 2.092 ( -1.562 -6.494 0.729) 6.719 2.143 ( 2.928 2.716 3.149) 5.086 2.192 ( -1.050 -2.099 5.844) 6.298 2.217 ( -1.065 -3.299 -0.332) 3.482 2.267 ( -5.094 -1.131 -3.643) 6.364 2.335 ( 2.702 -0.257 -0.714) 2.806 2.340 ( 0.802 -0.079 -0.867) 1.184 2.396 ( 3.757 -2.265 -0.423) 4.408 2.436 ( 3.282 -1.482 -3.308) 4.890 2.612 ( -1.896 2.855 -2.057) 3.998 2.702 ( 5.424 18.156 5.082) 19.619 2.868 ( 4.768 1.623 -8.848) 10.181 2.932 ( 1.249 8.500 -3.792) 9.391 2.988 ( 1.747 3.048 1.465) 3.806 3.137 ( 1.068 -6.903 -0.904) 7.044 3.165 ( 4.553 -10.322 2.968) 11.666 3.214 ( 3.405 -6.131 -1.744) 7.227 3.383 ( -4.364 -2.095 -1.789) 5.161 3.542 ( -1.540 0.810 2.534) 3.074 3.554 ( -7.261 -0.121 5.699) 9.231 3.605 ( 3.046 -0.522 1.100) 3.280 3.841 ( -2.243 1.640 -3.250) 4.276 4.711 ( 1.097 1.431 1.326) 2.238 4.772 ( -0.949 -1.251 -0.957) 1.838 4.824 ( -0.528 -0.965 2.643) 2.863 4.825 ( 0.567 -0.617 0.734) 1.114 4.880 ( 0.916 -0.648 -0.480) 1.220 4.920 ( 2.461 1.687 -0.839) 3.099 4.973 ( 0.025 -0.998 1.054) 1.452 4.980 ( -0.358 0.023 1.984) 2.017 5.020 ( 1.789 -2.507 -0.246) 3.090 5.065 ( -1.518 -1.181 -4.225) 4.642 5.075 ( 0.519 0.058 -0.812) 0.965 5.134 ( -0.607 -0.691 -1.409) 1.683 5.160 ( -3.234 -1.368 1.799) 3.946 5.187 ( -2.128 -0.931 1.887) 2.993 5.271 ( 0.315 1.493 0.192) 1.538 5.301 ( 0.875 -0.046 0.526) 1.022 5.363 ( -1.067 1.787 0.544) 2.151 5.383 ( 2.973 -0.537 2.320) 3.809 5.404 ( -0.536 -1.892 0.852) 2.144 5.460 ( -0.985 -0.883 0.701) 1.497 5.485 ( -3.291 -1.212 1.535) 3.828 5.533 ( 1.335 0.766 -1.761) 2.339 5.575 ( -2.064 -0.560 -3.068) 3.740 5.620 ( 4.234 0.376 2.140) 4.759 5.675 ( 1.819 0.353 -7.946) 8.159 5.807 ( 2.164 0.952 0.998) 2.566 5.976 ( -4.325 9.296 -0.854) 10.288 6.136 ( -0.476 -4.406 -3.256) 5.499 6.459 ( -0.145 -4.575 -5.377) 7.061 6.487 ( -3.827 5.696 2.024) 7.154 6.722 ( 3.568 3.074 1.498) 4.942 6.774 ( -3.649 0.438 1.220) 3.872 6.892 ( -4.992 -5.296 5.952) 9.402 7.113 ( 1.019 -6.018 0.554) 6.129 7.600 ( 2.051 4.493 -0.448) 4.959 7.680 ( 0.974 -4.033 -1.141) 4.303 ======================= Grid point 112 (50/57) ======================= q-point: (-0.25 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 7.028 8.392 -4.313) 11.765 1.297 ( 4.713 11.566 -5.140) 13.505 1.607 ( 6.161 10.724 0.282) 12.371 1.644 ( 4.372 8.587 7.578) 12.258 1.721 ( -5.067 -1.771 -0.359) 5.380 1.736 ( 1.717 -7.685 0.691) 7.905 1.839 ( -4.437 -8.041 1.450) 9.298 1.869 ( -5.657 -0.692 0.773) 5.751 1.942 ( -1.561 -11.073 1.870) 11.337 2.011 ( -5.332 -3.654 -0.678) 6.499 2.078 ( -4.676 -5.046 2.396) 7.285 2.109 ( -0.391 -2.196 -1.994) 2.992 2.162 ( -0.108 -2.959 -3.951) 4.937 2.178 ( -0.125 -1.524 2.997) 3.365 2.229 ( -1.289 -2.285 1.709) 3.131 2.264 ( 0.442 -1.935 0.138) 1.989 2.314 ( -4.173 -0.321 2.852) 5.065 2.342 ( 0.850 1.963 -2.655) 3.409 2.448 ( 0.525 -3.207 -5.702) 6.563 2.483 ( -2.991 0.583 2.029) 3.661 2.573 ( 5.470 2.819 1.507) 6.336 2.671 ( 4.843 12.573 3.148) 13.836 2.823 ( -0.257 4.934 1.126) 5.068 2.922 ( 9.343 11.896 -10.926) 18.660 3.026 ( 4.643 1.081 3.652) 6.005 3.120 ( -1.020 2.960 2.541) 4.032 3.279 ( 0.035 -8.689 -4.640) 9.851 3.318 ( -6.913 -3.442 -3.245) 8.376 3.362 ( -12.640 -0.753 3.967) 13.269 3.492 ( 8.754 -10.603 2.241) 13.931 3.565 ( 2.510 -0.973 -0.114) 2.694 3.624 ( -1.443 0.783 0.319) 1.672 3.773 ( -2.326 2.238 -0.147) 3.231 4.714 ( 0.920 0.857 -0.168) 1.268 4.762 ( -0.677 -0.433 -0.585) 0.994 4.835 ( -0.375 -1.540 1.450) 2.148 4.846 ( 0.108 -0.469 1.849) 1.911 4.909 ( 1.527 0.155 -0.274) 1.559 4.927 ( 1.458 1.388 -1.490) 2.504 4.968 ( -1.987 -1.275 -0.591) 2.434 5.001 ( -2.882 -1.383 -0.288) 3.210 5.015 ( 0.559 -1.642 2.015) 2.659 5.061 ( -2.371 -1.802 -0.928) 3.119 5.098 ( 1.050 -0.744 0.292) 1.320 5.121 ( -2.699 -1.581 0.060) 3.129 5.150 ( 1.741 -3.386 -1.949) 4.277 5.180 ( -0.286 -0.677 1.130) 1.348 5.248 ( -0.310 3.569 0.293) 3.595 5.310 ( 0.792 1.050 -0.524) 1.415 5.345 ( -0.257 0.154 1.171) 1.208 5.405 ( -0.629 0.562 0.338) 0.908 5.424 ( 0.204 -0.662 2.233) 2.338 5.451 ( -1.872 -2.557 1.352) 3.446 5.472 ( 0.524 -0.634 0.610) 1.023 5.517 ( -0.724 -0.311 -0.740) 1.081 5.568 ( -0.734 -1.092 -4.582) 4.767 5.627 ( -1.462 1.273 0.444) 1.988 5.712 ( 0.250 4.400 -1.525) 4.663 5.788 ( 5.478 2.973 -5.982) 8.639 5.940 ( 5.011 -0.006 4.591) 6.796 6.203 ( 3.160 -6.237 0.740) 7.031 6.318 ( -6.640 9.328 6.935) 13.386 6.476 ( -2.253 -6.327 -6.031) 9.027 6.690 ( -1.175 3.388 -5.475) 6.545 6.777 ( 1.897 1.593 -2.964) 3.863 6.909 ( -4.329 -9.194 8.373) 13.168 7.157 ( -1.779 -3.601 1.186) 4.188 7.600 ( 2.699 3.976 0.300) 4.814 7.701 ( -1.892 -2.355 -1.297) 3.287 ======================= Grid point 113 (51/57) ======================= q-point: (-0.12 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 12.261 6.873 -4.430) 14.738 1.440 ( 17.580 2.712 -1.912) 17.890 1.533 ( -5.803 5.680 6.317) 10.288 1.659 ( 3.922 5.619 -2.361) 7.248 1.668 ( 0.183 1.381 0.758) 1.586 1.776 ( -4.172 -2.116 -0.262) 4.685 1.842 ( -1.749 -4.110 0.523) 4.497 1.865 ( 0.501 -5.730 1.546) 5.956 1.951 ( -5.955 -2.601 0.403) 6.511 2.019 ( -2.326 -1.969 -5.444) 6.239 2.065 ( 3.316 -5.922 3.177) 7.494 2.106 ( -5.674 -1.846 -1.237) 6.094 2.150 ( -3.967 -0.665 -2.032) 4.506 2.175 ( -0.272 -0.396 -0.787) 0.922 2.208 ( -0.531 -0.224 3.101) 3.154 2.268 ( -2.695 -3.570 3.635) 5.764 2.325 ( 2.322 2.264 3.351) 4.663 2.339 ( -0.467 -6.011 -2.685) 6.600 2.394 ( -2.977 0.869 -3.284) 4.517 2.484 ( -0.448 -1.543 0.132) 1.612 2.579 ( -2.523 2.148 -3.236) 4.632 2.697 ( 8.068 3.622 6.128) 10.760 2.848 ( 7.714 8.496 5.236) 12.614 2.932 ( 9.088 11.418 -6.364) 15.920 3.028 ( -13.435 -3.933 1.791) 14.113 3.114 ( 4.741 1.313 2.345) 5.450 3.157 ( -8.048 -2.333 2.584) 8.768 3.224 ( -5.214 -0.290 -0.750) 5.276 3.384 ( 2.169 -6.250 -4.782) 8.163 3.506 ( -0.162 3.726 -4.547) 5.881 3.574 ( -2.793 0.159 -0.128) 2.800 3.697 ( -2.947 2.746 -2.915) 4.972 3.780 ( 5.729 -7.374 5.330) 10.752 4.728 ( 1.273 0.184 0.035) 1.287 4.765 ( 0.980 -0.063 0.244) 1.012 4.833 ( -2.540 -0.093 0.101) 2.543 4.847 ( -0.183 -1.148 1.112) 1.608 4.897 ( -1.250 1.646 -0.198) 2.076 4.937 ( -0.622 0.434 0.862) 1.148 4.946 ( 0.401 -0.577 -0.777) 1.048 4.974 ( -0.974 -1.373 -2.003) 2.616 5.026 ( -1.991 -0.826 1.272) 2.502 5.034 ( -2.612 -2.363 -1.984) 4.043 5.104 ( -0.629 -1.775 1.393) 2.343 5.121 ( 0.056 -0.566 -0.649) 0.863 5.185 ( 1.174 -1.268 -1.786) 2.485 5.215 ( 0.333 0.469 0.734) 0.933 5.220 ( 1.994 0.542 0.677) 2.175 5.305 ( 0.377 2.935 -1.226) 3.203 5.332 ( -1.719 1.377 -0.631) 2.292 5.379 ( -0.797 -0.054 1.618) 1.805 5.428 ( -0.647 -2.528 1.239) 2.889 5.464 ( 0.763 -0.926 -2.168) 2.478 5.491 ( 0.255 -1.536 -0.038) 1.557 5.522 ( 0.189 0.275 1.526) 1.562 5.535 ( -1.132 -0.108 -2.327) 2.590 5.606 ( -0.149 -0.006 0.072) 0.166 5.677 ( 0.370 0.892 1.614) 1.881 5.858 ( 2.751 1.971 0.052) 3.385 6.063 ( 8.793 1.718 1.665) 9.113 6.186 ( -3.008 3.364 4.422) 6.318 6.327 ( -1.903 -9.960 0.556) 10.155 6.511 ( 6.755 -0.441 -1.670) 6.973 6.610 ( -2.700 2.005 -7.166) 7.916 6.759 ( -0.557 1.127 -2.366) 2.680 6.954 ( -1.754 -5.482 6.680) 8.818 7.123 ( -5.618 -1.042 0.446) 5.732 7.591 ( -0.026 3.984 -0.566) 4.024 7.683 ( -0.753 -1.258 -0.536) 1.561 ======================= Grid point 119 (52/57) ======================= q-point: ( 0.62 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 5.299 -0.000 -1.929) 5.639 1.514 ( -2.883 0.000 1.698) 3.346 1.626 ( 5.553 -0.000 0.925) 5.629 1.635 ( -0.500 0.000 -0.525) 0.725 1.704 ( -5.082 0.000 1.152) 5.211 1.728 ( 3.984 -0.000 1.522) 4.265 1.784 ( -4.189 0.000 0.150) 4.192 1.827 ( -0.778 0.000 5.305) 5.362 1.887 ( -3.107 0.000 -0.245) 3.117 1.951 ( -1.582 0.000 0.149) 1.589 1.983 ( -4.595 0.000 2.534) 5.248 2.081 ( 1.245 -0.000 3.731) 3.933 2.120 ( -1.882 0.000 -6.649) 6.910 2.194 ( -0.734 0.000 3.621) 3.695 2.209 ( 1.334 -0.000 -0.346) 1.378 2.233 ( -0.053 0.000 -0.083) 0.099 2.322 ( -3.502 0.000 0.959) 3.631 2.371 ( 1.234 -0.000 -9.744) 9.822 2.437 ( 0.621 -0.000 0.260) 0.673 2.472 ( 2.262 -0.000 6.493) 6.876 2.562 ( -0.196 0.000 -7.261) 7.264 2.779 ( -4.582 0.000 -5.232) 6.955 3.027 ( 7.971 -0.000 -2.447) 8.338 3.029 ( 5.385 -0.000 1.410) 5.567 3.106 ( 2.103 -0.000 -2.192) 3.038 3.156 ( 6.783 -0.000 0.672) 6.816 3.189 ( 7.858 -0.000 7.827) 11.091 3.205 ( 1.201 -0.000 2.426) 2.707 3.270 ( -6.936 0.000 -3.318) 7.689 3.359 ( -11.322 0.000 3.203) 11.767 3.576 ( 1.579 -0.000 -0.870) 1.802 3.637 ( -1.177 0.000 -0.534) 1.292 3.796 ( -2.618 0.000 -0.365) 2.643 4.716 ( -0.603 0.000 -0.646) 0.884 4.752 ( -0.524 0.000 0.912) 1.052 4.832 ( -0.193 0.000 4.039) 4.044 4.832 ( 0.591 -0.000 0.416) 0.723 4.903 ( 2.006 -0.000 -1.722) 2.644 4.950 ( -2.414 0.000 -0.502) 2.466 4.958 ( 0.796 -0.000 -1.313) 1.535 4.994 ( -3.294 0.000 -0.970) 3.434 4.995 ( 1.398 -0.000 3.386) 3.663 5.059 ( 2.269 -0.000 -3.635) 4.285 5.067 ( -0.414 0.000 -1.037) 1.117 5.105 ( -2.890 0.000 1.504) 3.258 5.118 ( 0.312 -0.000 -0.406) 0.512 5.174 ( 0.287 -0.000 1.582) 1.608 5.280 ( -0.526 0.000 -0.227) 0.573 5.320 ( 1.010 -0.000 0.267) 1.045 5.365 ( 0.159 -0.000 0.291) 0.331 5.394 ( 0.957 -0.000 0.906) 1.318 5.415 ( -2.894 0.000 -0.072) 2.895 5.443 ( 2.262 -0.000 5.455) 5.905 5.448 ( -0.504 0.000 1.642) 1.717 5.532 ( -1.082 0.000 -2.282) 2.526 5.547 ( 0.018 -0.000 -4.220) 4.220 5.642 ( -1.806 0.000 0.806) 1.978 5.751 ( 7.349 -0.000 -5.129) 8.962 5.868 ( 4.041 -0.000 -2.238) 4.619 5.949 ( -8.241 0.000 -2.830) 8.713 6.062 ( 2.877 -0.000 2.979) 4.141 6.424 ( 2.429 -0.000 -4.159) 4.816 6.491 ( -3.999 0.000 0.928) 4.105 6.630 ( -8.871 0.000 5.666) 10.526 6.798 ( -5.293 0.000 2.441) 5.829 6.828 ( 5.317 -0.000 -2.393) 5.830 7.134 ( 2.523 -0.000 1.037) 2.728 7.649 ( 0.759 -0.000 0.073) 0.762 7.665 ( 0.228 -0.000 -0.829) 0.859 ======================= Grid point 121 (53/57) ======================= q-point: (-0.25 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 7.310 7.376 0.639) 10.404 1.494 ( 11.091 2.053 0.671) 11.300 1.577 ( -8.828 2.604 0.301) 9.209 1.641 ( -3.300 -4.048 -2.239) 5.682 1.706 ( -5.770 -1.588 2.642) 6.541 1.717 ( 2.567 -0.140 2.001) 3.258 1.811 ( 0.206 -0.377 -0.270) 0.507 1.821 ( 0.831 -1.345 1.100) 1.926 1.884 ( 5.273 -6.369 1.903) 8.484 1.952 ( 2.125 0.252 2.920) 3.621 1.998 ( 1.751 -0.780 -0.292) 1.939 2.104 ( 0.383 0.349 2.472) 2.525 2.131 ( 0.985 -2.394 -2.850) 3.850 2.194 ( -1.672 0.068 4.101) 4.429 2.202 ( -6.632 1.619 -4.824) 8.359 2.220 ( 0.911 -0.123 -0.017) 0.919 2.241 ( 0.674 -2.435 -3.106) 4.003 2.368 ( 1.729 -2.410 -8.402) 8.910 2.401 ( -2.213 1.711 0.250) 2.809 2.501 ( 1.075 3.827 6.351) 7.492 2.583 ( -0.691 -1.702 -3.882) 4.294 2.713 ( -0.484 -0.451 1.812) 1.929 2.938 ( -21.884 -1.626 3.105) 22.162 3.066 ( 5.898 6.646 -4.953) 10.173 3.122 ( -0.392 0.982 -0.046) 1.059 3.148 ( 0.659 -0.084 0.549) 0.862 3.170 ( 0.379 2.431 1.972) 3.153 3.215 ( 6.788 10.831 4.521) 13.558 3.299 ( 3.347 -1.694 -6.206) 7.252 3.526 ( 6.335 -10.108 1.860) 12.073 3.579 ( -0.623 -0.966 0.886) 1.451 3.589 ( -1.097 -1.902 0.652) 2.291 3.749 ( -2.581 1.193 -1.689) 3.307 4.720 ( 1.058 -0.744 -0.068) 1.295 4.757 ( 0.248 -0.340 1.482) 1.541 4.829 ( -1.606 -0.130 1.233) 2.029 4.841 ( 0.305 0.064 1.671) 1.700 4.898 ( -2.355 -0.624 0.472) 2.482 4.913 ( -2.827 -1.750 -0.070) 3.326 4.937 ( -2.837 -0.083 -0.043) 2.839 4.977 ( 2.235 0.313 -1.271) 2.590 5.010 ( 0.049 -0.152 -0.514) 0.538 5.041 ( -0.065 1.938 -1.853) 2.682 5.077 ( -0.430 -0.536 -0.079) 0.692 5.103 ( 1.421 -1.908 -1.019) 2.588 5.155 ( 2.513 -1.066 -2.660) 3.811 5.192 ( 1.046 -0.246 2.186) 2.436 5.263 ( -0.970 0.355 1.530) 1.846 5.336 ( 1.540 1.097 0.255) 1.908 5.372 ( 1.459 1.853 0.612) 2.437 5.392 ( -0.207 -0.730 0.088) 0.763 5.426 ( -2.486 3.184 3.316) 5.227 5.435 ( 1.642 -1.962 0.076) 2.559 5.481 ( 0.181 1.105 -1.990) 2.284 5.516 ( 1.014 -0.673 0.886) 1.505 5.527 ( -0.859 -0.907 -4.115) 4.300 5.608 ( -1.701 0.070 -0.135) 1.708 5.726 ( -2.709 4.419 -0.137) 5.186 5.861 ( -1.593 -2.768 -0.699) 3.269 6.000 ( 5.445 -5.678 -5.156) 9.406 6.175 ( 7.107 -2.356 1.500) 7.636 6.344 ( -5.394 10.261 5.799) 12.962 6.521 ( 9.034 0.164 0.124) 9.037 6.566 ( -5.705 -6.867 -1.352) 9.029 6.727 ( -5.496 -3.341 2.615) 6.943 6.886 ( 2.266 -0.068 -3.046) 3.797 7.154 ( 0.427 2.015 0.997) 2.288 7.641 ( -2.994 0.674 -0.823) 3.177 7.666 ( 2.151 0.204 0.220) 2.172 ======================= Grid point 122 (54/57) ======================= q-point: (-0.12 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -15.968 3.308 5.317) 17.152 1.509 ( 2.113 -1.637 -5.539) 6.150 1.548 ( -3.629 -6.827 -3.017) 8.299 1.632 ( -5.724 -1.190 -0.880) 5.912 1.694 ( 0.108 2.233 -0.766) 2.363 1.754 ( 8.190 1.669 -0.726) 8.390 1.862 ( 4.374 -1.493 0.666) 4.669 1.910 ( 7.413 0.697 0.650) 7.474 1.970 ( -2.043 2.088 7.081) 7.660 2.002 ( 1.054 1.976 -1.504) 2.697 2.025 ( 1.727 5.593 -6.156) 8.494 2.059 ( 1.920 -7.120 1.113) 7.458 2.111 ( 1.866 0.939 1.717) 2.704 2.196 ( 3.716 -0.294 -4.865) 6.128 2.210 ( 0.432 -0.393 5.231) 5.263 2.266 ( 3.146 -0.799 1.719) 3.673 2.306 ( 2.749 -3.454 -2.060) 4.872 2.353 ( -0.207 0.108 -3.030) 3.039 2.408 ( 3.252 2.009 -2.642) 4.647 2.494 ( -1.609 3.906 6.881) 8.074 2.541 ( -6.784 -3.473 0.585) 7.644 2.598 ( -16.963 -6.189 2.667) 18.253 2.761 ( 1.134 -1.974 3.927) 4.539 3.022 ( -6.882 0.925 -4.071) 8.050 3.093 ( 3.445 2.991 -1.365) 4.762 3.151 ( 0.038 1.758 1.842) 2.546 3.200 ( 6.006 3.994 1.003) 7.283 3.235 ( 4.821 7.492 0.670) 8.934 3.376 ( 1.658 -0.779 1.821) 2.583 3.499 ( -2.436 1.155 -4.966) 5.651 3.558 ( 2.285 0.838 -1.393) 2.804 3.655 ( -2.979 2.490 -4.989) 6.322 3.794 ( 3.200 -8.271 4.813) 10.090 4.755 ( 0.673 -1.236 -0.664) 1.556 4.769 ( 0.841 0.139 0.916) 1.251 4.780 ( -3.056 -0.870 -0.832) 3.284 4.846 ( -1.764 -0.385 1.191) 2.163 4.885 ( 0.711 -0.464 1.781) 1.973 4.896 ( -0.405 -1.452 0.867) 1.739 4.926 ( -0.204 -1.407 1.447) 2.029 5.003 ( 0.146 1.274 -0.830) 1.528 5.016 ( 3.306 1.180 -1.401) 3.779 5.020 ( 1.353 1.099 -3.769) 4.153 5.091 ( 0.763 -1.249 0.075) 1.465 5.142 ( 1.935 1.019 0.142) 2.191 5.172 ( -0.013 -1.593 -1.408) 2.126 5.224 ( 1.204 -0.950 0.114) 1.538 5.255 ( -0.104 0.838 1.610) 1.819 5.310 ( -3.048 4.335 -1.455) 5.496 5.349 ( 1.192 2.719 0.677) 3.045 5.394 ( 1.206 0.933 0.070) 1.527 5.416 ( 1.257 -1.601 1.694) 2.648 5.460 ( 0.435 -0.682 -2.123) 2.272 5.485 ( 0.380 -0.261 0.145) 0.483 5.512 ( -0.248 -0.042 -2.229) 2.243 5.548 ( 0.816 -0.010 2.313) 2.453 5.602 ( 0.371 -1.159 -0.058) 1.218 5.682 ( -0.992 0.209 1.378) 1.711 5.857 ( -2.535 -2.661 1.697) 4.048 6.055 ( -4.872 -7.777 -2.438) 9.496 6.199 ( -3.597 6.861 6.315) 9.994 6.337 ( 9.651 1.806 -2.958) 10.255 6.478 ( -4.356 -2.829 -5.237) 7.376 6.697 ( -4.259 -4.636 2.136) 6.648 6.771 ( 16.748 0.791 3.828) 17.198 6.869 ( -5.246 -1.958 -0.901) 5.671 7.136 ( 2.896 5.429 -0.433) 6.168 7.565 ( -4.235 0.970 -0.877) 4.433 7.708 ( 2.875 0.683 -0.345) 2.975 ======================= Grid point 129 (55/57) ======================= q-point: (-0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -9.545 0.000 -4.944) 10.749 1.426 ( -10.759 0.000 0.400) 10.767 1.512 ( -9.984 0.000 0.743) 10.011 1.599 ( -2.065 0.000 -0.109) 2.067 1.764 ( 6.602 -0.000 -1.059) 6.686 1.780 ( 3.266 -0.000 0.420) 3.293 1.847 ( 9.291 -0.000 2.725) 9.682 1.895 ( 4.749 -0.000 1.837) 5.092 1.953 ( 6.460 -0.000 0.284) 6.466 1.991 ( -4.256 0.000 5.509) 6.962 2.024 ( 7.593 -0.000 -2.620) 8.032 2.092 ( -1.805 0.000 -2.075) 2.750 2.133 ( 0.280 -0.000 0.943) 0.983 2.198 ( 0.756 -0.000 0.858) 1.143 2.204 ( 8.799 -0.000 -0.510) 8.814 2.256 ( 4.519 -0.000 -4.528) 6.397 2.264 ( 1.351 -0.000 0.191) 1.365 2.378 ( -1.463 0.000 -0.149) 1.470 2.384 ( 5.554 -0.000 -5.279) 7.662 2.487 ( -25.787 0.000 3.141) 25.978 2.545 ( -2.432 0.000 -2.084) 3.203 2.571 ( 0.385 -0.000 10.798) 10.805 2.736 ( 1.434 -0.000 2.501) 2.883 3.034 ( -7.274 0.000 -5.462) 9.096 3.120 ( -2.065 0.000 -1.614) 2.621 3.136 ( 0.027 -0.000 2.384) 2.384 3.225 ( 5.363 -0.000 -1.847) 5.672 3.331 ( 2.212 -0.000 1.136) 2.487 3.484 ( 2.128 -0.000 -1.081) 2.387 3.521 ( 0.379 -0.000 -2.137) 2.170 3.554 ( 1.128 -0.000 1.462) 1.846 3.597 ( 6.339 -0.000 1.258) 6.463 3.709 ( -1.572 0.000 -0.973) 1.849 4.736 ( 0.831 -0.000 -0.478) 0.959 4.772 ( -5.370 0.000 -1.485) 5.572 4.774 ( 1.099 -0.000 0.395) 1.168 4.850 ( -1.648 0.000 3.018) 3.438 4.858 ( 0.071 -0.000 0.575) 0.580 4.883 ( 1.870 -0.000 2.752) 3.327 4.921 ( -0.188 0.000 2.347) 2.355 5.013 ( 2.899 -0.000 -1.667) 3.344 5.022 ( 1.263 -0.000 -1.859) 2.247 5.044 ( 1.050 -0.000 -1.591) 1.906 5.096 ( 0.944 -0.000 -0.924) 1.321 5.107 ( 2.271 -0.000 -2.904) 3.687 5.194 ( 2.985 -0.000 -1.449) 3.318 5.207 ( 0.118 -0.000 1.404) 1.409 5.249 ( -1.082 0.000 2.592) 2.809 5.352 ( -1.338 0.000 0.449) 1.411 5.393 ( 0.456 -0.000 0.497) 0.674 5.407 ( 1.230 -0.000 0.641) 1.387 5.421 ( -0.945 0.000 1.472) 1.749 5.460 ( 2.266 -0.000 -3.970) 4.571 5.479 ( 1.236 -0.000 -1.358) 1.836 5.512 ( -0.506 0.000 -2.672) 2.719 5.534 ( 0.448 -0.000 2.982) 3.015 5.583 ( 0.101 -0.000 -0.004) 0.101 5.697 ( -2.915 0.000 0.095) 2.917 5.781 ( -2.668 0.000 3.105) 4.094 5.993 ( -1.673 0.000 -4.762) 5.047 6.334 ( -5.282 0.000 -2.226) 5.732 6.335 ( 2.552 -0.000 -0.932) 2.717 6.426 ( 4.937 -0.000 6.403) 8.085 6.605 ( -7.166 0.000 2.819) 7.700 6.780 ( 17.102 -0.000 4.418) 17.664 6.872 ( -2.625 0.000 -5.771) 6.340 7.192 ( 3.160 -0.000 -0.436) 3.190 7.576 ( -5.025 0.000 -0.767) 5.084 7.714 ( 3.363 -0.000 -0.310) 3.378 ======================= Grid point 130 (56/57) ======================= q-point: (-0.12 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -18.471 7.061 6.735) 20.889 1.269 ( -15.636 -6.632 0.828) 17.005 1.381 ( -8.143 -3.593 -10.323) 13.630 1.531 ( -3.135 -3.758 -13.229) 14.105 1.801 ( -2.487 2.566 2.355) 4.280 1.825 ( 1.827 2.095 2.245) 3.573 1.876 ( 1.581 -0.825 1.803) 2.536 1.925 ( -19.871 -4.142 7.767) 21.733 1.985 ( 2.581 -2.574 0.601) 3.694 2.074 ( 2.937 0.535 2.010) 3.599 2.097 ( -0.556 0.122 3.440) 3.486 2.127 ( 4.300 1.765 1.399) 4.854 2.143 ( 10.341 2.105 0.329) 10.558 2.220 ( 10.090 -0.680 -1.179) 10.181 2.246 ( 2.113 -1.455 1.930) 3.211 2.302 ( -0.840 -1.306 0.332) 1.588 2.335 ( 9.113 5.012 -4.008) 11.146 2.336 ( 4.540 -0.695 -3.504) 5.777 2.396 ( 3.303 0.973 0.034) 3.443 2.488 ( 6.911 0.231 -2.389) 7.316 2.559 ( 1.648 1.409 5.316) 5.741 2.603 ( 3.345 -0.023 2.698) 4.297 2.758 ( -1.052 -0.050 1.360) 1.720 2.860 ( -10.257 -0.276 -8.229) 13.153 3.080 ( -3.545 -2.014 -1.358) 4.297 3.149 ( 0.569 0.177 3.623) 3.672 3.268 ( -0.664 0.250 -2.642) 2.735 3.324 ( -3.374 0.038 8.283) 8.944 3.453 ( 0.812 8.507 -3.721) 9.321 3.469 ( 1.606 0.503 0.188) 1.693 3.606 ( 1.026 1.656 -1.648) 2.552 3.684 ( 6.571 0.415 -4.977) 8.254 3.768 ( 1.512 -5.860 3.256) 6.873 4.689 ( -4.020 -0.648 -0.602) 4.116 4.731 ( -2.184 -1.172 -0.292) 2.495 4.784 ( -0.033 -1.331 0.331) 1.372 4.846 ( 1.651 0.666 -1.649) 2.427 4.882 ( 0.591 -1.383 -0.987) 1.799 4.929 ( 0.269 0.082 3.397) 3.409 4.943 ( 2.930 -0.011 3.221) 4.354 5.034 ( 1.809 1.923 -0.050) 2.641 5.065 ( 3.824 0.942 -1.744) 4.307 5.081 ( 4.524 0.046 -1.349) 4.721 5.104 ( 1.211 -0.265 -0.177) 1.252 5.156 ( 2.353 -1.743 -2.306) 3.728 5.190 ( 0.230 3.026 0.774) 3.131 5.244 ( 1.468 -0.101 0.961) 1.757 5.257 ( 1.517 -1.370 0.371) 2.078 5.305 ( -1.707 2.990 0.212) 3.450 5.390 ( -0.407 2.372 0.970) 2.595 5.401 ( -0.635 0.637 -0.970) 1.323 5.430 ( 0.781 -0.498 1.794) 2.019 5.450 ( -1.034 0.362 -3.289) 3.467 5.493 ( -0.378 -1.929 -2.100) 2.877 5.530 ( 4.408 1.293 1.313) 4.778 5.567 ( 1.921 -0.320 1.482) 2.447 5.601 ( 0.611 -0.772 -0.885) 1.324 5.669 ( -0.774 0.505 2.152) 2.342 5.779 ( -2.384 -4.695 4.460) 6.901 5.930 ( -4.331 -0.954 -5.671) 7.200 6.210 ( -3.689 4.701 2.450) 6.458 6.285 ( -6.568 -1.976 -0.203) 6.862 6.520 ( -5.090 -4.044 2.738) 7.054 6.600 ( 1.760 -1.768 0.707) 2.593 6.784 ( 0.560 1.953 -3.532) 4.075 7.079 ( 16.405 2.096 0.893) 16.562 7.269 ( 8.718 2.526 0.607) 9.097 7.485 ( -5.519 -0.314 -0.563) 5.556 7.761 ( 2.723 0.754 -1.618) 3.256 ======================= Grid point 138 (57/57) ======================= q-point: (-0.12 -0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -24.760 0.000 -1.493) 24.805 0.977 ( -17.501 0.000 15.572) 23.426 1.247 ( -2.811 0.000 -16.366) 16.606 1.344 ( -18.106 0.000 -4.205) 18.588 1.479 ( -14.696 0.000 4.245) 15.297 1.784 ( -1.757 0.000 8.640) 8.817 1.839 ( 0.883 -0.000 -0.157) 0.897 1.979 ( -0.659 0.000 1.257) 1.419 1.993 ( 1.812 -0.000 1.196) 2.172 2.125 ( 2.727 -0.000 3.945) 4.796 2.189 ( 4.459 -0.000 1.930) 4.859 2.212 ( 6.797 -0.000 -0.060) 6.797 2.267 ( -1.062 0.000 -7.328) 7.404 2.284 ( 6.956 -0.000 -1.857) 7.200 2.315 ( 5.141 -0.000 1.464) 5.346 2.402 ( 5.197 -0.000 1.232) 5.341 2.402 ( -2.954 0.000 -2.818) 4.083 2.434 ( 10.373 -0.000 -4.466) 11.294 2.574 ( 13.493 -0.000 1.573) 13.585 2.588 ( 5.607 -0.000 2.647) 6.200 2.602 ( -1.133 0.000 -3.216) 3.410 2.655 ( 4.214 -0.000 0.809) 4.291 2.661 ( -3.120 0.000 -9.407) 9.911 2.767 ( -0.851 0.000 1.403) 1.641 3.019 ( -1.001 0.000 -2.253) 2.465 3.176 ( 0.845 -0.000 2.162) 2.321 3.182 ( -6.594 0.000 -1.607) 6.787 3.294 ( -2.855 0.000 15.415) 15.677 3.459 ( -2.665 0.000 -1.341) 2.983 3.500 ( -1.795 0.000 2.510) 3.086 3.654 ( 3.632 -0.000 -0.653) 3.691 3.728 ( 1.439 -0.000 -1.224) 1.889 3.814 ( 5.688 -0.000 -4.932) 7.528 4.644 ( -1.482 0.000 1.424) 2.055 4.682 ( -2.914 0.000 0.818) 3.026 4.783 ( 0.819 -0.000 -0.582) 1.005 4.850 ( -3.028 0.000 -1.682) 3.464 4.871 ( 2.025 -0.000 -2.810) 3.463 4.939 ( 0.128 -0.000 2.267) 2.270 4.988 ( 1.649 -0.000 1.097) 1.980 5.081 ( 2.335 -0.000 0.793) 2.466 5.124 ( 2.040 -0.000 -1.352) 2.448 5.139 ( 2.787 -0.000 -0.466) 2.826 5.142 ( 3.656 -0.000 0.616) 3.708 5.156 ( -1.602 0.000 0.120) 1.607 5.250 ( 4.438 -0.000 -0.604) 4.479 5.259 ( 1.684 -0.000 -0.039) 1.684 5.298 ( 2.137 -0.000 -0.414) 2.177 5.302 ( -0.606 0.000 0.538) 0.811 5.381 ( -2.621 0.000 0.385) 2.649 5.383 ( -1.233 0.000 1.096) 1.649 5.421 ( 0.193 -0.000 -1.931) 1.941 5.463 ( 2.264 -0.000 3.759) 4.388 5.485 ( 2.075 -0.000 -3.008) 3.655 5.590 ( -0.901 0.000 -1.661) 1.889 5.617 ( 3.253 -0.000 1.247) 3.484 5.621 ( 4.223 -0.000 -0.548) 4.258 5.685 ( 0.208 -0.000 2.539) 2.548 5.740 ( 0.028 -0.000 6.544) 6.544 5.859 ( -1.341 0.000 -5.991) 6.139 6.152 ( -2.887 0.000 -6.959) 7.534 6.213 ( -4.584 0.000 7.564) 8.845 6.372 ( -8.739 0.000 3.850) 9.550 6.475 ( -11.918 0.000 -3.125) 12.321 6.941 ( 11.449 -0.000 1.417) 11.536 7.296 ( 9.343 -0.000 -4.104) 10.205 7.391 ( -5.006 0.000 -0.296) 5.015 7.480 ( 13.954 -0.000 3.871) 14.481 7.785 ( 0.306 -0.000 -3.269) 3.284 =================== 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 3/13248 10.0 638.248 698.410 564.675 -0.000 77.208 -0.000 3/13248 20.0 144.870 142.328 119.519 -0.000 17.158 -0.000 3/13248 30.0 59.098 58.355 49.490 -0.000 6.373 -0.000 3/13248 40.0 33.149 32.988 28.112 -0.000 3.448 -0.000 3/13248 50.0 21.740 21.800 18.611 -0.000 2.249 -0.000 3/13248 60.0 15.716 15.862 13.551 -0.000 1.632 -0.000 3/13248 70.0 12.147 12.323 10.530 -0.000 1.267 -0.000 3/13248 80.0 9.848 10.030 8.572 -0.000 1.031 -0.000 3/13248 90.0 8.267 8.445 7.218 -0.000 0.868 -0.000 3/13248 100.0 7.122 7.293 6.233 -0.000 0.750 -0.000 3/13248 110.0 6.260 6.421 5.487 -0.000 0.660 -0.000 3/13248 120.0 5.587 5.739 4.905 -0.000 0.590 -0.000 3/13248 130.0 5.049 5.192 4.437 -0.000 0.533 -0.000 3/13248 140.0 4.608 4.743 4.053 -0.000 0.487 -0.000 3/13248 150.0 4.241 4.368 3.733 -0.000 0.449 -0.000 3/13248 160.0 3.930 4.050 3.461 -0.000 0.416 -0.000 3/13248 170.0 3.663 3.777 3.227 -0.000 0.388 -0.000 3/13248 180.0 3.431 3.539 3.024 -0.000 0.363 -0.000 3/13248 190.0 3.228 3.331 2.845 -0.000 0.342 -0.000 3/13248 200.0 3.048 3.146 2.688 -0.000 0.323 -0.000 3/13248 210.0 2.888 2.981 2.547 -0.000 0.306 -0.000 3/13248 220.0 2.744 2.834 2.421 -0.000 0.290 -0.000 3/13248 230.0 2.614 2.700 2.307 -0.000 0.277 -0.000 3/13248 240.0 2.497 2.579 2.203 -0.000 0.264 -0.000 3/13248 250.0 2.389 2.469 2.109 -0.000 0.253 -0.000 3/13248 260.0 2.291 2.368 2.023 -0.000 0.243 -0.000 3/13248 270.0 2.201 2.275 1.943 -0.000 0.233 -0.000 3/13248 280.0 2.118 2.189 1.870 -0.000 0.224 -0.000 3/13248 290.0 2.041 2.110 1.802 -0.000 0.216 -0.000 3/13248 300.0 1.969 2.036 1.739 -0.000 0.208 -0.000 3/13248 310.0 1.903 1.967 1.680 -0.000 0.201 -0.000 3/13248 320.0 1.841 1.903 1.626 -0.000 0.195 -0.000 3/13248 330.0 1.782 1.843 1.574 -0.000 0.189 -0.000 3/13248 340.0 1.728 1.787 1.526 -0.000 0.183 -0.000 3/13248 350.0 1.677 1.734 1.481 -0.000 0.177 -0.000 3/13248 360.0 1.628 1.684 1.439 -0.000 0.172 -0.000 3/13248 370.0 1.583 1.637 1.398 -0.000 0.168 -0.000 3/13248 380.0 1.540 1.593 1.361 -0.000 0.163 -0.000 3/13248 390.0 1.499 1.551 1.325 -0.000 0.159 -0.000 3/13248 400.0 1.461 1.511 1.291 -0.000 0.155 -0.000 3/13248 410.0 1.424 1.473 1.258 -0.000 0.151 -0.000 3/13248 420.0 1.389 1.437 1.228 -0.000 0.147 -0.000 3/13248 430.0 1.356 1.403 1.198 -0.000 0.144 -0.000 3/13248 440.0 1.325 1.370 1.171 -0.000 0.140 -0.000 3/13248 450.0 1.295 1.339 1.144 -0.000 0.137 -0.000 3/13248 460.0 1.266 1.310 1.119 -0.000 0.134 -0.000 3/13248 470.0 1.238 1.281 1.094 -0.000 0.131 -0.000 3/13248 480.0 1.212 1.254 1.071 -0.000 0.128 -0.000 3/13248 490.0 1.187 1.228 1.049 -0.000 0.126 -0.000 3/13248 500.0 1.163 1.203 1.028 -0.000 0.123 -0.000 3/13248 510.0 1.140 1.179 1.007 -0.000 0.121 -0.000 3/13248 520.0 1.117 1.156 0.987 -0.000 0.118 -0.000 3/13248 530.0 1.096 1.134 0.968 -0.000 0.116 -0.000 3/13248 540.0 1.075 1.113 0.950 -0.000 0.114 -0.000 3/13248 550.0 1.055 1.092 0.933 -0.000 0.112 -0.000 3/13248 560.0 1.036 1.072 0.916 -0.000 0.110 -0.000 3/13248 570.0 1.018 1.053 0.900 -0.000 0.108 -0.000 3/13248 580.0 1.000 1.035 0.884 -0.000 0.106 -0.000 3/13248 590.0 0.983 1.017 0.869 -0.000 0.104 -0.000 3/13248 600.0 0.966 1.000 0.854 -0.000 0.102 -0.000 3/13248 610.0 0.950 0.983 0.840 -0.000 0.101 -0.000 3/13248 620.0 0.935 0.967 0.826 -0.000 0.099 -0.000 3/13248 630.0 0.920 0.952 0.813 -0.000 0.097 -0.000 3/13248 640.0 0.905 0.937 0.800 -0.000 0.096 -0.000 3/13248 650.0 0.891 0.922 0.788 -0.000 0.094 -0.000 3/13248 660.0 0.878 0.908 0.776 -0.000 0.093 -0.000 3/13248 670.0 0.864 0.894 0.764 -0.000 0.091 -0.000 3/13248 680.0 0.852 0.881 0.753 -0.000 0.090 -0.000 3/13248 690.0 0.839 0.868 0.742 -0.000 0.089 -0.000 3/13248 700.0 0.827 0.856 0.731 -0.000 0.088 -0.000 3/13248 710.0 0.815 0.844 0.721 -0.000 0.086 -0.000 3/13248 720.0 0.804 0.832 0.711 -0.000 0.085 -0.000 3/13248 730.0 0.793 0.820 0.701 -0.000 0.084 -0.000 3/13248 740.0 0.782 0.809 0.691 -0.000 0.083 -0.000 3/13248 750.0 0.771 0.798 0.682 -0.000 0.082 -0.000 3/13248 760.0 0.761 0.788 0.673 -0.000 0.081 -0.000 3/13248 770.0 0.751 0.777 0.664 -0.000 0.079 -0.000 3/13248 780.0 0.742 0.767 0.655 -0.000 0.078 -0.000 3/13248 790.0 0.732 0.758 0.647 -0.000 0.077 -0.000 3/13248 800.0 0.723 0.748 0.639 -0.000 0.076 -0.000 3/13248 810.0 0.714 0.739 0.631 -0.000 0.076 -0.000 3/13248 820.0 0.705 0.730 0.623 -0.000 0.075 -0.000 3/13248 830.0 0.697 0.721 0.616 -0.000 0.074 -0.000 3/13248 840.0 0.688 0.712 0.608 -0.000 0.073 -0.000 3/13248 850.0 0.680 0.704 0.601 -0.000 0.072 -0.000 3/13248 860.0 0.672 0.696 0.594 -0.000 0.071 -0.000 3/13248 870.0 0.664 0.688 0.587 -0.000 0.070 -0.000 3/13248 880.0 0.657 0.680 0.581 -0.000 0.069 -0.000 3/13248 890.0 0.649 0.672 0.574 -0.000 0.069 -0.000 3/13248 900.0 0.642 0.664 0.568 -0.000 0.068 -0.000 3/13248 910.0 0.635 0.657 0.561 -0.000 0.067 -0.000 3/13248 920.0 0.628 0.650 0.555 -0.000 0.066 -0.000 3/13248 930.0 0.621 0.643 0.549 -0.000 0.066 -0.000 3/13248 940.0 0.615 0.636 0.543 -0.000 0.065 -0.000 3/13248 950.0 0.608 0.629 0.538 -0.000 0.064 -0.000 3/13248 960.0 0.602 0.623 0.532 -0.000 0.064 -0.000 3/13248 970.0 0.596 0.616 0.526 -0.000 0.063 -0.000 3/13248 980.0 0.589 0.610 0.521 -0.000 0.062 -0.000 3/13248 990.0 0.584 0.604 0.516 -0.000 0.062 -0.000 3/13248 1000.0 0.578 0.598 0.511 -0.000 0.061 -0.000 3/13248 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:39:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|