----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:15:34]------------------------- 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: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.344848409999999 4.344848409999999 13.043550424999999 b 4.344848409999999 -4.344848409999999 13.043550424999999 c 4.344848409999999 4.344848409999999 -13.043550424999999 Atomic positions (fractional): *1 Se 0.89357626302142 0.14115238997541 0.90022161801664 78.960 *2 Se 0.52915040754209 0.42434450468710 0.74736556021501 78.960 3 Se 0.24093077195876 0.99335464500477 0.09977838198336 78.960 4 Se 0.50906922804124 0.10884761002459 0.25242387304601 78.960 5 Se 0.85642373697858 0.25664535499523 0.74757612695399 78.960 6 Se 0.22084959245791 0.46821515267292 0.39519409714501 78.960 7 Se 0.67697894447210 0.78178484732708 0.25263443978499 78.960 *8 Se 0.56054492143493 0.81438259432369 0.90600698423160 78.960 9 Se 0.07302105552790 0.82565549531290 0.60480590285499 78.960 10 Se 0.18561740567631 0.09162438990791 0.74616232711124 78.960 11 Se 0.90837561009209 0.65453793720333 0.09399301576840 78.960 12 Se 0.17434450468710 0.77915040754209 0.24736556021501 78.960 13 Se 0.53178484732708 0.92697894447210 0.75263443978499 78.960 14 Se 0.89115238997541 0.14357626302142 0.40022161801664 78.960 15 Se 0.34546206279667 0.43945507856507 0.25383767288876 78.960 16 Se 0.21821515267292 0.47084959245791 0.89519409714501 78.960 17 Se 0.74335464500477 0.49093077195876 0.59977838198336 78.960 18 Se 0.85884761002459 0.75906922804124 0.75242387304601 78.960 19 Se 0.57565549531290 0.32302105552790 0.10480590285499 78.960 20 Se 0.84162438990791 0.43561740567631 0.24616232711124 78.960 21 Se 0.18945507856507 0.59546206279667 0.75383767288876 78.960 22 Se 0.56438259432369 0.81054492143493 0.40600698423160 78.960 23 Se 0.00664535499523 0.10642373697858 0.24757612695399 78.960 24 Se 0.40453793720333 0.15837561009209 0.59399301576840 78.960 *25 Sm 0.17219075228219 0.29682345658967 0.38891057133994 150.360 26 Sm 0.90791288524973 0.78328018094225 0.61108942866006 150.360 *27 Sm 0.58309708987619 0.08309708987619 0.50000000000000 150.360 *28 Sm 0.37500000000000 0.74313430570329 0.86813430570329 150.360 29 Sm 0.84208711475027 0.95317654341033 0.37536729569252 150.360 30 Sm 0.16690291012381 0.16690291012381 0.00000000000000 150.360 31 Sm 0.57780924771781 0.46671981905775 0.62463270430748 150.360 32 Sm 0.87500000000000 0.50686569429671 0.13186569429671 150.360 33 Sm 0.04682345658967 0.42219075228219 0.88891057133994 150.360 34 Sm 0.83309708987619 0.83309708987619 0.00000000000000 150.360 35 Sm 0.49313430570329 0.62500000000000 0.36813430570329 150.360 36 Sm 0.25686569429671 0.12500000000000 0.63186569429671 150.360 37 Sm 0.53328018094225 0.15791288524973 0.11108942866006 150.360 38 Sm 0.91690291012381 0.41690291012381 0.50000000000000 150.360 39 Sm 0.70317654341033 0.09208711475027 0.87536729569252 150.360 40 Sm 0.21671981905775 0.82780924771781 0.12463270430748 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.689696819999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.689696819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.087100849999999 Atomic positions (fractional): *1 Se 0.07389887248532 0.82632274553133 0.06725351749009 78.960 > 1 *2 Se 0.32127982868001 0.42608573153500 0.10306467600709 78.960 > 2 3 Se 0.92610112751468 0.17367725446867 0.06725351749009 78.960 > 3 4 Se 0.92610112751468 0.32632274553133 0.18274648250991 78.960 > 4 5 Se 0.07389887248532 0.67367725446867 0.18274648250991 78.960 > 5 6 Se 0.32127982868001 0.07391426846500 0.14693532399291 78.960 > 6 7 Se 0.67872017131999 0.57391426846500 0.10306467600709 78.960 > 7 *8 Se 0.57992232856018 0.32608465567142 0.23446026576351 78.960 > 8 9 Se 0.67872017131999 0.92608573153500 0.14693532399291 78.960 > 9 10 Se 0.82608465567142 0.92007767143982 0.26553973423649 78.960 > 10 11 Se 0.42007767143982 0.67391534432858 0.23446026576351 78.960 > 11 12 Se 0.42608573153500 0.82127982868001 0.35306467600709 78.960 > 12 13 Se 0.57391426846500 0.17872017131999 0.35306467600709 78.960 > 13 14 Se 0.82632274553133 0.57389887248532 0.31725351749009 78.960 > 14 15 Se 0.17391534432858 0.07992232856018 0.26553973423649 78.960 > 15 16 Se 0.07391426846500 0.82127982868001 0.39693532399291 78.960 > 16 17 Se 0.17367725446867 0.42610112751468 0.31725351749009 78.960 > 17 18 Se 0.32632274553133 0.42610112751468 0.43274648250991 78.960 > 18 19 Se 0.92608573153500 0.17872017131999 0.39693532399291 78.960 > 19 20 Se 0.42007767143982 0.82608465567142 0.01553973423649 78.960 > 20 21 Se 0.57992232856018 0.17391534432858 0.01553973423649 78.960 > 21 22 Se 0.32608465567142 0.07992232856018 0.48446026576351 78.960 > 22 23 Se 0.67367725446867 0.57389887248532 0.43274648250991 78.960 > 23 24 Se 0.67391534432858 0.92007767143982 0.48446026576351 78.960 > 24 25 Se 0.57389887248532 0.32632274553133 0.56725351749009 78.960 > 1 26 Se 0.82127982868001 0.92608573153500 0.60306467600709 78.960 > 2 27 Se 0.42610112751468 0.67367725446867 0.56725351749009 78.960 > 3 28 Se 0.42610112751468 0.82632274553133 0.68274648250991 78.960 > 4 29 Se 0.57389887248532 0.17367725446867 0.68274648250991 78.960 > 5 30 Se 0.82127982868001 0.57391426846500 0.64693532399291 78.960 > 6 31 Se 0.17872017131999 0.07391426846500 0.60306467600709 78.960 > 7 32 Se 0.07992232856018 0.82608465567142 0.73446026576351 78.960 > 8 33 Se 0.17872017131999 0.42608573153500 0.64693532399291 78.960 > 9 34 Se 0.32608465567142 0.42007767143982 0.76553973423649 78.960 > 10 35 Se 0.92007767143982 0.17391534432858 0.73446026576351 78.960 > 11 36 Se 0.92608573153500 0.32127982868001 0.85306467600709 78.960 > 12 37 Se 0.07391426846500 0.67872017131999 0.85306467600709 78.960 > 13 38 Se 0.32632274553133 0.07389887248532 0.81725351749009 78.960 > 14 39 Se 0.67391534432858 0.57992232856018 0.76553973423649 78.960 > 15 40 Se 0.57391426846500 0.32127982868001 0.89693532399291 78.960 > 16 41 Se 0.67367725446867 0.92610112751468 0.81725351749009 78.960 > 17 42 Se 0.82632274553133 0.92610112751468 0.93274648250991 78.960 > 18 43 Se 0.42608573153500 0.67872017131999 0.89693532399291 78.960 > 19 44 Se 0.92007767143982 0.32608465567142 0.51553973423649 78.960 > 20 45 Se 0.07992232856018 0.67391534432858 0.51553973423649 78.960 > 21 46 Se 0.82608465567142 0.57992232856018 0.98446026576351 78.960 > 22 47 Se 0.17367725446867 0.07389887248532 0.93274648250991 78.960 > 23 48 Se 0.17391534432858 0.42007767143982 0.98446026576351 78.960 > 24 *49 Sm 0.25677163782371 0.13213893351623 0.04005181876596 150.360 > 25 50 Sm 0.74322836217629 0.86786106648377 0.04005181876596 150.360 > 26 *51 Sm 0.00000000000000 0.50000000000000 0.08309708987619 150.360 > 27 *52 Sm 0.61813430570329 0.25000000000000 0.12500000000000 150.360 > 28 53 Sm 0.74322836217629 0.63213893351623 0.20994818123404 150.360 > 29 54 Sm 0.00000000000000 0.00000000000000 0.16690291012381 150.360 > 30 55 Sm 0.25677163782371 0.36786106648377 0.20994818123404 150.360 > 31 56 Sm 0.38186569429671 0.75000000000000 0.12500000000000 150.360 > 32 57 Sm 0.13213893351623 0.75677163782371 0.29005181876596 150.360 > 33 58 Sm 0.50000000000000 0.50000000000000 0.33309708987619 150.360 > 34 59 Sm 0.25000000000000 0.11813430570329 0.37500000000000 150.360 > 35 60 Sm 0.75000000000000 0.88186569429671 0.37500000000000 150.360 > 36 61 Sm 0.86786106648377 0.24322836217629 0.29005181876596 150.360 > 37 62 Sm 0.00000000000000 0.50000000000000 0.41690291012381 150.360 > 38 63 Sm 0.63213893351623 0.24322836217629 0.45994818123404 150.360 > 39 64 Sm 0.36786106648377 0.75677163782371 0.45994818123404 150.360 > 40 65 Sm 0.75677163782371 0.63213893351623 0.54005181876596 150.360 > 25 66 Sm 0.24322836217629 0.36786106648377 0.54005181876596 150.360 > 26 67 Sm 0.50000000000000 0.00000000000000 0.58309708987619 150.360 > 27 68 Sm 0.11813430570329 0.75000000000000 0.62500000000000 150.360 > 28 69 Sm 0.24322836217629 0.13213893351623 0.70994818123404 150.360 > 29 70 Sm 0.50000000000000 0.50000000000000 0.66690291012381 150.360 > 30 71 Sm 0.75677163782371 0.86786106648377 0.70994818123404 150.360 > 31 72 Sm 0.88186569429671 0.25000000000000 0.62500000000000 150.360 > 32 73 Sm 0.63213893351623 0.25677163782371 0.79005181876596 150.360 > 33 74 Sm 0.00000000000000 0.00000000000000 0.83309708987619 150.360 > 34 75 Sm 0.75000000000000 0.61813430570329 0.87500000000000 150.360 > 35 76 Sm 0.25000000000000 0.38186569429671 0.87500000000000 150.360 > 36 77 Sm 0.36786106648377 0.74322836217629 0.79005181876596 150.360 > 37 78 Sm 0.50000000000000 0.00000000000000 0.91690291012381 150.360 > 38 79 Sm 0.13213893351623 0.74322836217629 0.95994818123404 150.360 > 39 80 Sm 0.86786106648377 0.25677163782371 0.95994818123404 150.360 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.689696819999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.689696819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.087100849999999 Atomic positions (fractional): *1 Se 0.07389887248532 0.82632274553133 0.06725351749009 78.960 > 1 *2 Se 0.32127982868001 0.42608573153500 0.10306467600709 78.960 > 2 3 Se 0.92610112751468 0.17367725446867 0.06725351749009 78.960 > 3 4 Se 0.92610112751468 0.32632274553133 0.18274648250991 78.960 > 4 5 Se 0.07389887248532 0.67367725446867 0.18274648250991 78.960 > 5 6 Se 0.32127982868001 0.07391426846500 0.14693532399291 78.960 > 6 7 Se 0.67872017131999 0.57391426846500 0.10306467600709 78.960 > 7 *8 Se 0.57992232856018 0.32608465567142 0.23446026576351 78.960 > 8 9 Se 0.67872017131999 0.92608573153500 0.14693532399291 78.960 > 9 10 Se 0.82608465567142 0.92007767143982 0.26553973423649 78.960 > 10 11 Se 0.42007767143982 0.67391534432858 0.23446026576351 78.960 > 11 12 Se 0.42608573153500 0.82127982868001 0.35306467600709 78.960 > 12 13 Se 0.57391426846500 0.17872017131999 0.35306467600709 78.960 > 13 14 Se 0.82632274553133 0.57389887248532 0.31725351749009 78.960 > 14 15 Se 0.17391534432858 0.07992232856018 0.26553973423649 78.960 > 15 16 Se 0.07391426846500 0.82127982868001 0.39693532399291 78.960 > 16 17 Se 0.17367725446867 0.42610112751468 0.31725351749009 78.960 > 17 18 Se 0.32632274553133 0.42610112751468 0.43274648250991 78.960 > 18 19 Se 0.92608573153500 0.17872017131999 0.39693532399291 78.960 > 19 20 Se 0.42007767143982 0.82608465567142 0.01553973423649 78.960 > 20 21 Se 0.57992232856018 0.17391534432858 0.01553973423649 78.960 > 21 22 Se 0.32608465567142 0.07992232856018 0.48446026576351 78.960 > 22 23 Se 0.67367725446867 0.57389887248532 0.43274648250991 78.960 > 23 24 Se 0.67391534432858 0.92007767143982 0.48446026576351 78.960 > 24 25 Se 0.57389887248532 0.32632274553133 0.56725351749009 78.960 > 1 26 Se 0.82127982868001 0.92608573153500 0.60306467600709 78.960 > 2 27 Se 0.42610112751468 0.67367725446867 0.56725351749009 78.960 > 3 28 Se 0.42610112751468 0.82632274553133 0.68274648250991 78.960 > 4 29 Se 0.57389887248532 0.17367725446867 0.68274648250991 78.960 > 5 30 Se 0.82127982868001 0.57391426846500 0.64693532399291 78.960 > 6 31 Se 0.17872017131999 0.07391426846500 0.60306467600709 78.960 > 7 32 Se 0.07992232856018 0.82608465567142 0.73446026576351 78.960 > 8 33 Se 0.17872017131999 0.42608573153500 0.64693532399291 78.960 > 9 34 Se 0.32608465567142 0.42007767143982 0.76553973423649 78.960 > 10 35 Se 0.92007767143982 0.17391534432858 0.73446026576351 78.960 > 11 36 Se 0.92608573153500 0.32127982868001 0.85306467600709 78.960 > 12 37 Se 0.07391426846500 0.67872017131999 0.85306467600709 78.960 > 13 38 Se 0.32632274553133 0.07389887248532 0.81725351749009 78.960 > 14 39 Se 0.67391534432858 0.57992232856018 0.76553973423649 78.960 > 15 40 Se 0.57391426846500 0.32127982868001 0.89693532399291 78.960 > 16 41 Se 0.67367725446867 0.92610112751468 0.81725351749009 78.960 > 17 42 Se 0.82632274553133 0.92610112751468 0.93274648250991 78.960 > 18 43 Se 0.42608573153500 0.67872017131999 0.89693532399291 78.960 > 19 44 Se 0.92007767143982 0.32608465567142 0.51553973423649 78.960 > 20 45 Se 0.07992232856018 0.67391534432858 0.51553973423649 78.960 > 21 46 Se 0.82608465567142 0.57992232856018 0.98446026576351 78.960 > 22 47 Se 0.17367725446867 0.07389887248532 0.93274648250991 78.960 > 23 48 Se 0.17391534432858 0.42007767143982 0.98446026576351 78.960 > 24 *49 Sm 0.25677163782371 0.13213893351623 0.04005181876596 150.360 > 25 50 Sm 0.74322836217629 0.86786106648377 0.04005181876596 150.360 > 26 *51 Sm 0.00000000000000 0.50000000000000 0.08309708987619 150.360 > 27 *52 Sm 0.61813430570329 0.25000000000000 0.12500000000000 150.360 > 28 53 Sm 0.74322836217629 0.63213893351623 0.20994818123404 150.360 > 29 54 Sm 0.00000000000000 0.00000000000000 0.16690291012381 150.360 > 30 55 Sm 0.25677163782371 0.36786106648377 0.20994818123404 150.360 > 31 56 Sm 0.38186569429671 0.75000000000000 0.12500000000000 150.360 > 32 57 Sm 0.13213893351623 0.75677163782371 0.29005181876596 150.360 > 33 58 Sm 0.50000000000000 0.50000000000000 0.33309708987619 150.360 > 34 59 Sm 0.25000000000000 0.11813430570329 0.37500000000000 150.360 > 35 60 Sm 0.75000000000000 0.88186569429671 0.37500000000000 150.360 > 36 61 Sm 0.86786106648377 0.24322836217629 0.29005181876596 150.360 > 37 62 Sm 0.00000000000000 0.50000000000000 0.41690291012381 150.360 > 38 63 Sm 0.63213893351623 0.24322836217629 0.45994818123404 150.360 > 39 64 Sm 0.36786106648377 0.75677163782371 0.45994818123404 150.360 > 40 65 Sm 0.75677163782371 0.63213893351623 0.54005181876596 150.360 > 25 66 Sm 0.24322836217629 0.36786106648377 0.54005181876596 150.360 > 26 67 Sm 0.50000000000000 0.00000000000000 0.58309708987619 150.360 > 27 68 Sm 0.11813430570329 0.75000000000000 0.62500000000000 150.360 > 28 69 Sm 0.24322836217629 0.13213893351623 0.70994818123404 150.360 > 29 70 Sm 0.50000000000000 0.50000000000000 0.66690291012381 150.360 > 30 71 Sm 0.75677163782371 0.86786106648377 0.70994818123404 150.360 > 31 72 Sm 0.88186569429671 0.25000000000000 0.62500000000000 150.360 > 32 73 Sm 0.63213893351623 0.25677163782371 0.79005181876596 150.360 > 33 74 Sm 0.00000000000000 0.00000000000000 0.83309708987619 150.360 > 34 75 Sm 0.75000000000000 0.61813430570329 0.87500000000000 150.360 > 35 76 Sm 0.25000000000000 0.38186569429671 0.87500000000000 150.360 > 36 77 Sm 0.36786106648377 0.74322836217629 0.79005181876596 150.360 > 37 78 Sm 0.50000000000000 0.00000000000000 0.91690291012381 150.360 > 38 79 Sm 0.13213893351623 0.74322836217629 0.95994818123404 150.360 > 39 80 Sm 0.86786106648377 0.25677163782371 0.95994818123404 150.360 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1723700 0.0000000 0.0000000 0.0000000 11.1723700 0.0000000 0.0000000 0.0000000 10.7182258 -------------------------- Born effective charges -------------------------- 1 Se -2.7892844 -0.1440643 -0.2036586 -0.2677662 -2.8904316 -0.1027826 -0.3238530 -0.1233494 -2.7172032 2 Se -2.8799220 0.2464465 -0.2806501 0.3186780 -3.0445984 -0.2053508 -0.2960424 -0.4784906 -2.0843362 3 Se -2.7892844 -0.1440643 0.2036586 -0.2677662 -2.8904316 0.1027826 0.3238530 0.1233494 -2.7172032 4 Se -2.7892844 0.1440643 -0.2036586 0.2677662 -2.8904316 0.1027826 -0.3238530 0.1233494 -2.7172032 5 Se -2.7892844 0.1440643 0.2036586 0.2677662 -2.8904316 -0.1027826 0.3238530 -0.1233494 -2.7172032 6 Se -2.8799220 -0.2464465 0.2806501 -0.3186780 -3.0445984 -0.2053508 0.2960424 -0.4784906 -2.0843362 7 Se -2.8799220 0.2464465 0.2806501 0.3186780 -3.0445984 0.2053508 0.2960424 0.4784906 -2.0843362 8 Se -3.3406764 0.3158758 -0.2466277 0.0523462 -1.6233256 -0.5015993 -0.4265183 -0.4327229 -3.1640846 9 Se -2.8799220 -0.2464465 -0.2806501 -0.3186780 -3.0445984 0.2053508 -0.2960424 0.4784906 -2.0843362 10 Se -1.6233256 -0.0523462 0.5015993 -0.3158758 -3.3406764 -0.2466277 0.4327229 -0.4265183 -3.1640846 11 Se -3.3406764 0.3158758 0.2466277 0.0523462 -1.6233256 0.5015993 0.4265183 0.4327229 -3.1640846 12 Se -3.0445984 0.3186780 -0.2053508 0.2464465 -2.8799220 -0.2806501 -0.4784906 -0.2960424 -2.0843362 13 Se -3.0445984 0.3186780 0.2053508 0.2464465 -2.8799220 0.2806501 0.4784906 0.2960424 -2.0843362 14 Se -2.8904316 -0.2677662 -0.1027826 -0.1440643 -2.7892844 -0.2036586 -0.1233494 -0.3238530 -2.7172032 15 Se -1.6233256 -0.0523462 -0.5015993 -0.3158758 -3.3406764 0.2466277 -0.4327229 0.4265183 -3.1640846 16 Se -3.0445984 -0.3186780 -0.2053508 -0.2464465 -2.8799220 0.2806501 -0.4784906 0.2960424 -2.0843362 17 Se -2.8904316 -0.2677662 0.1027826 -0.1440643 -2.7892844 0.2036586 0.1233494 0.3238530 -2.7172032 18 Se -2.8904316 0.2677662 0.1027826 0.1440643 -2.7892844 -0.2036586 0.1233494 -0.3238530 -2.7172032 19 Se -3.0445984 -0.3186780 0.2053508 -0.2464465 -2.8799220 -0.2806501 0.4784906 -0.2960424 -2.0843362 20 Se -3.3406764 -0.3158758 -0.2466277 -0.0523462 -1.6233256 0.5015993 -0.4265183 0.4327229 -3.1640846 21 Se -3.3406764 -0.3158758 0.2466277 -0.0523462 -1.6233256 -0.5015993 0.4265183 -0.4327229 -3.1640846 22 Se -1.6233256 0.0523462 -0.5015993 0.3158758 -3.3406764 -0.2466277 -0.4327229 -0.4265183 -3.1640846 23 Se -2.8904316 0.2677662 -0.1027826 0.1440643 -2.7892844 0.2036586 -0.1233494 0.3238530 -2.7172032 24 Se -1.6233256 0.0523462 0.5015993 0.3158758 -3.3406764 0.2466277 0.4327229 0.4265183 -3.1640846 25 Sm 4.1722510 -0.2546362 -0.0126245 -0.2707076 3.9360622 -0.0747262 -0.0361405 -0.1198372 3.7233148 26 Sm 4.1722510 -0.2546362 0.0126245 -0.2707076 3.9360622 0.0747262 0.0361405 0.1198372 3.7233148 27 Sm 3.7491360 0.1472508 0.0000000 -0.3195129 4.1250957 -0.0000000 0.0000000 0.0000000 4.3816449 28 Sm 4.6643297 0.0000000 0.0000000 0.0000000 4.3812891 0.8134306 0.0000000 0.4932640 4.1029738 29 Sm 4.1722510 0.2546362 -0.0126245 0.2707076 3.9360622 0.0747262 -0.0361405 0.1198372 3.7233148 30 Sm 3.7491360 -0.1472508 0.0000000 0.3195129 4.1250957 -0.0000000 0.0000000 0.0000000 4.3816449 31 Sm 4.1722510 0.2546362 0.0126245 0.2707076 3.9360622 -0.0747262 0.0361405 -0.1198372 3.7233148 32 Sm 4.6643297 0.0000000 0.0000000 0.0000000 4.3812891 -0.8134306 0.0000000 -0.4932640 4.1029738 33 Sm 3.9360622 -0.2707076 -0.0747262 -0.2546362 4.1722510 -0.0126245 -0.1198372 -0.0361405 3.7233148 34 Sm 4.1250957 -0.3195129 0.0000000 0.1472508 3.7491360 -0.0000000 0.0000000 0.0000000 4.3816449 35 Sm 4.3812891 0.0000000 0.8134306 0.0000000 4.6643297 -0.0000000 0.4932640 0.0000000 4.1029738 36 Sm 4.3812891 0.0000000 -0.8134306 0.0000000 4.6643297 -0.0000000 -0.4932640 0.0000000 4.1029738 37 Sm 3.9360622 -0.2707076 0.0747262 -0.2546362 4.1722510 0.0126245 0.1198372 0.0361405 3.7233148 38 Sm 4.1250957 0.3195129 0.0000000 -0.1472508 3.7491360 -0.0000000 0.0000000 0.0000000 4.3816449 39 Sm 3.9360622 0.2707076 0.0747262 0.2546362 4.1722510 -0.0126245 0.1198372 -0.0361405 3.7233148 40 Sm 3.9360622 0.2707076 -0.0747262 0.2546362 4.1722510 0.0126245 -0.1198372 0.0361405 3.7233148 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.136 Solver_block: 200 / 640 - Time: 2.154 Solver_block: 300 / 640 - Time: 2.146 Solver_block: 400 / 640 - Time: 2.151 Solver_block: 500 / 640 - Time: 2.140 Solver_block: 600 / 640 - Time: 2.144 Solver_block: 640 / 640 - Time: 0.940 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.860 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:16:08]------------------------- 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): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.344848409999999 4.344848409999999 13.043550424999999 b 4.344848409999999 -4.344848409999999 13.043550424999999 c 4.344848409999999 4.344848409999999 -13.043550424999999 Atomic positions (fractional): 1 Se 0.89357626302142 0.14115238997541 0.90022161801664 78.960 2 Se 0.52915040754209 0.42434450468710 0.74736556021501 78.960 3 Se 0.24093077195876 0.99335464500477 0.09977838198336 78.960 4 Se 0.50906922804124 0.10884761002459 0.25242387304601 78.960 5 Se 0.85642373697858 0.25664535499523 0.74757612695399 78.960 6 Se 0.22084959245791 0.46821515267292 0.39519409714501 78.960 7 Se 0.67697894447210 0.78178484732708 0.25263443978499 78.960 8 Se 0.56054492143493 0.81438259432369 0.90600698423160 78.960 9 Se 0.07302105552790 0.82565549531290 0.60480590285499 78.960 10 Se 0.18561740567631 0.09162438990791 0.74616232711124 78.960 11 Se 0.90837561009209 0.65453793720333 0.09399301576840 78.960 12 Se 0.17434450468710 0.77915040754209 0.24736556021501 78.960 13 Se 0.53178484732708 0.92697894447210 0.75263443978499 78.960 14 Se 0.89115238997541 0.14357626302142 0.40022161801664 78.960 15 Se 0.34546206279667 0.43945507856507 0.25383767288876 78.960 16 Se 0.21821515267292 0.47084959245791 0.89519409714501 78.960 17 Se 0.74335464500477 0.49093077195876 0.59977838198336 78.960 18 Se 0.85884761002459 0.75906922804124 0.75242387304601 78.960 19 Se 0.57565549531290 0.32302105552790 0.10480590285499 78.960 20 Se 0.84162438990791 0.43561740567631 0.24616232711124 78.960 21 Se 0.18945507856507 0.59546206279667 0.75383767288876 78.960 22 Se 0.56438259432369 0.81054492143493 0.40600698423160 78.960 23 Se 0.00664535499523 0.10642373697858 0.24757612695399 78.960 24 Se 0.40453793720333 0.15837561009209 0.59399301576840 78.960 25 Sm 0.17219075228219 0.29682345658967 0.38891057133994 150.360 26 Sm 0.90791288524973 0.78328018094225 0.61108942866006 150.360 27 Sm 0.58309708987619 0.08309708987619 0.50000000000000 150.360 28 Sm 0.37500000000000 0.74313430570329 0.86813430570329 150.360 29 Sm 0.84208711475027 0.95317654341033 0.37536729569252 150.360 30 Sm 0.16690291012381 0.16690291012381 0.00000000000000 150.360 31 Sm 0.57780924771781 0.46671981905775 0.62463270430748 150.360 32 Sm 0.87500000000000 0.50686569429671 0.13186569429671 150.360 33 Sm 0.04682345658967 0.42219075228219 0.88891057133994 150.360 34 Sm 0.83309708987619 0.83309708987619 0.00000000000000 150.360 35 Sm 0.49313430570329 0.62500000000000 0.36813430570329 150.360 36 Sm 0.25686569429671 0.12500000000000 0.63186569429671 150.360 37 Sm 0.53328018094225 0.15791288524973 0.11108942866006 150.360 38 Sm 0.91690291012381 0.41690291012381 0.50000000000000 150.360 39 Sm 0.70317654341033 0.09208711475027 0.87536729569252 150.360 40 Sm 0.21671981905775 0.82780924771781 0.12463270430748 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.689696819999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.689696819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.087100849999999 Atomic positions (fractional): 1 Se 0.07389887248532 0.82632274553133 0.06725351749009 78.960 > 1 2 Se 0.32127982868001 0.42608573153500 0.10306467600709 78.960 > 2 3 Se 0.92610112751468 0.17367725446867 0.06725351749009 78.960 > 3 4 Se 0.92610112751468 0.32632274553133 0.18274648250991 78.960 > 4 5 Se 0.07389887248532 0.67367725446867 0.18274648250991 78.960 > 5 6 Se 0.32127982868001 0.07391426846500 0.14693532399291 78.960 > 6 7 Se 0.67872017131999 0.57391426846500 0.10306467600709 78.960 > 7 8 Se 0.57992232856018 0.32608465567142 0.23446026576351 78.960 > 8 9 Se 0.67872017131999 0.92608573153500 0.14693532399291 78.960 > 9 10 Se 0.82608465567142 0.92007767143982 0.26553973423649 78.960 > 10 11 Se 0.42007767143982 0.67391534432858 0.23446026576351 78.960 > 11 12 Se 0.42608573153500 0.82127982868001 0.35306467600709 78.960 > 12 13 Se 0.57391426846500 0.17872017131999 0.35306467600709 78.960 > 13 14 Se 0.82632274553133 0.57389887248532 0.31725351749009 78.960 > 14 15 Se 0.17391534432858 0.07992232856018 0.26553973423649 78.960 > 15 16 Se 0.07391426846500 0.82127982868001 0.39693532399291 78.960 > 16 17 Se 0.17367725446867 0.42610112751468 0.31725351749009 78.960 > 17 18 Se 0.32632274553133 0.42610112751468 0.43274648250991 78.960 > 18 19 Se 0.92608573153500 0.17872017131999 0.39693532399291 78.960 > 19 20 Se 0.42007767143982 0.82608465567142 0.01553973423649 78.960 > 20 21 Se 0.57992232856018 0.17391534432858 0.01553973423649 78.960 > 21 22 Se 0.32608465567142 0.07992232856018 0.48446026576351 78.960 > 22 23 Se 0.67367725446867 0.57389887248532 0.43274648250991 78.960 > 23 24 Se 0.67391534432858 0.92007767143982 0.48446026576351 78.960 > 24 25 Se 0.57389887248532 0.32632274553133 0.56725351749009 78.960 > 1 26 Se 0.82127982868001 0.92608573153500 0.60306467600709 78.960 > 2 27 Se 0.42610112751468 0.67367725446867 0.56725351749009 78.960 > 3 28 Se 0.42610112751468 0.82632274553133 0.68274648250991 78.960 > 4 29 Se 0.57389887248532 0.17367725446867 0.68274648250991 78.960 > 5 30 Se 0.82127982868001 0.57391426846500 0.64693532399291 78.960 > 6 31 Se 0.17872017131999 0.07391426846500 0.60306467600709 78.960 > 7 32 Se 0.07992232856018 0.82608465567142 0.73446026576351 78.960 > 8 33 Se 0.17872017131999 0.42608573153500 0.64693532399291 78.960 > 9 34 Se 0.32608465567142 0.42007767143982 0.76553973423649 78.960 > 10 35 Se 0.92007767143982 0.17391534432858 0.73446026576351 78.960 > 11 36 Se 0.92608573153500 0.32127982868001 0.85306467600709 78.960 > 12 37 Se 0.07391426846500 0.67872017131999 0.85306467600709 78.960 > 13 38 Se 0.32632274553133 0.07389887248532 0.81725351749009 78.960 > 14 39 Se 0.67391534432858 0.57992232856018 0.76553973423649 78.960 > 15 40 Se 0.57391426846500 0.32127982868001 0.89693532399291 78.960 > 16 41 Se 0.67367725446867 0.92610112751468 0.81725351749009 78.960 > 17 42 Se 0.82632274553133 0.92610112751468 0.93274648250991 78.960 > 18 43 Se 0.42608573153500 0.67872017131999 0.89693532399291 78.960 > 19 44 Se 0.92007767143982 0.32608465567142 0.51553973423649 78.960 > 20 45 Se 0.07992232856018 0.67391534432858 0.51553973423649 78.960 > 21 46 Se 0.82608465567142 0.57992232856018 0.98446026576351 78.960 > 22 47 Se 0.17367725446867 0.07389887248532 0.93274648250991 78.960 > 23 48 Se 0.17391534432858 0.42007767143982 0.98446026576351 78.960 > 24 49 Sm 0.25677163782371 0.13213893351623 0.04005181876596 150.360 > 49 50 Sm 0.74322836217629 0.86786106648377 0.04005181876596 150.360 > 50 51 Sm 0.00000000000000 0.50000000000000 0.08309708987619 150.360 > 51 52 Sm 0.61813430570329 0.25000000000000 0.12500000000000 150.360 > 52 53 Sm 0.74322836217629 0.63213893351623 0.20994818123404 150.360 > 53 54 Sm 0.00000000000000 0.00000000000000 0.16690291012381 150.360 > 54 55 Sm 0.25677163782371 0.36786106648377 0.20994818123404 150.360 > 55 56 Sm 0.38186569429671 0.75000000000000 0.12500000000000 150.360 > 56 57 Sm 0.13213893351623 0.75677163782371 0.29005181876596 150.360 > 57 58 Sm 0.50000000000000 0.50000000000000 0.33309708987619 150.360 > 58 59 Sm 0.25000000000000 0.11813430570329 0.37500000000000 150.360 > 59 60 Sm 0.75000000000000 0.88186569429671 0.37500000000000 150.360 > 60 61 Sm 0.86786106648377 0.24322836217629 0.29005181876596 150.360 > 61 62 Sm 0.00000000000000 0.50000000000000 0.41690291012381 150.360 > 62 63 Sm 0.63213893351623 0.24322836217629 0.45994818123404 150.360 > 63 64 Sm 0.36786106648377 0.75677163782371 0.45994818123404 150.360 > 64 65 Sm 0.75677163782371 0.63213893351623 0.54005181876596 150.360 > 49 66 Sm 0.24322836217629 0.36786106648377 0.54005181876596 150.360 > 50 67 Sm 0.50000000000000 0.00000000000000 0.58309708987619 150.360 > 51 68 Sm 0.11813430570329 0.75000000000000 0.62500000000000 150.360 > 52 69 Sm 0.24322836217629 0.13213893351623 0.70994818123404 150.360 > 53 70 Sm 0.50000000000000 0.50000000000000 0.66690291012381 150.360 > 54 71 Sm 0.75677163782371 0.86786106648377 0.70994818123404 150.360 > 55 72 Sm 0.88186569429671 0.25000000000000 0.62500000000000 150.360 > 56 73 Sm 0.63213893351623 0.25677163782371 0.79005181876596 150.360 > 57 74 Sm 0.00000000000000 0.00000000000000 0.83309708987619 150.360 > 58 75 Sm 0.75000000000000 0.61813430570329 0.87500000000000 150.360 > 59 76 Sm 0.25000000000000 0.38186569429671 0.87500000000000 150.360 > 60 77 Sm 0.36786106648377 0.74322836217629 0.79005181876596 150.360 > 61 78 Sm 0.50000000000000 0.00000000000000 0.91690291012381 150.360 > 62 79 Sm 0.13213893351623 0.74322836217629 0.95994818123404 150.360 > 63 80 Sm 0.86786106648377 0.25677163782371 0.95994818123404 150.360 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1723700 0.0000000 0.0000000 0.0000000 11.1723700 0.0000000 0.0000000 0.0000000 10.7182258 -------------------------- Born effective charges -------------------------- 1 Se -2.7892844 -0.1440643 -0.2036586 -0.2677662 -2.8904316 -0.1027826 -0.3238530 -0.1233494 -2.7172032 2 Se -2.8799220 0.2464465 -0.2806501 0.3186780 -3.0445984 -0.2053508 -0.2960424 -0.4784906 -2.0843362 3 Se -2.7892844 -0.1440643 0.2036586 -0.2677662 -2.8904316 0.1027826 0.3238530 0.1233494 -2.7172032 4 Se -2.7892844 0.1440643 -0.2036586 0.2677662 -2.8904316 0.1027826 -0.3238530 0.1233494 -2.7172032 5 Se -2.7892844 0.1440643 0.2036586 0.2677662 -2.8904316 -0.1027826 0.3238530 -0.1233494 -2.7172032 6 Se -2.8799220 -0.2464465 0.2806501 -0.3186780 -3.0445984 -0.2053508 0.2960424 -0.4784906 -2.0843362 7 Se -2.8799220 0.2464465 0.2806501 0.3186780 -3.0445984 0.2053508 0.2960424 0.4784906 -2.0843362 8 Se -3.3406764 0.3158758 -0.2466277 0.0523462 -1.6233256 -0.5015993 -0.4265183 -0.4327229 -3.1640846 9 Se -2.8799220 -0.2464465 -0.2806501 -0.3186780 -3.0445984 0.2053508 -0.2960424 0.4784906 -2.0843362 10 Se -1.6233256 -0.0523462 0.5015993 -0.3158758 -3.3406764 -0.2466277 0.4327229 -0.4265183 -3.1640846 11 Se -3.3406764 0.3158758 0.2466277 0.0523462 -1.6233256 0.5015993 0.4265183 0.4327229 -3.1640846 12 Se -3.0445984 0.3186780 -0.2053508 0.2464465 -2.8799220 -0.2806501 -0.4784906 -0.2960424 -2.0843362 13 Se -3.0445984 0.3186780 0.2053508 0.2464465 -2.8799220 0.2806501 0.4784906 0.2960424 -2.0843362 14 Se -2.8904316 -0.2677662 -0.1027826 -0.1440643 -2.7892844 -0.2036586 -0.1233494 -0.3238530 -2.7172032 15 Se -1.6233256 -0.0523462 -0.5015993 -0.3158758 -3.3406764 0.2466277 -0.4327229 0.4265183 -3.1640846 16 Se -3.0445984 -0.3186780 -0.2053508 -0.2464465 -2.8799220 0.2806501 -0.4784906 0.2960424 -2.0843362 17 Se -2.8904316 -0.2677662 0.1027826 -0.1440643 -2.7892844 0.2036586 0.1233494 0.3238530 -2.7172032 18 Se -2.8904316 0.2677662 0.1027826 0.1440643 -2.7892844 -0.2036586 0.1233494 -0.3238530 -2.7172032 19 Se -3.0445984 -0.3186780 0.2053508 -0.2464465 -2.8799220 -0.2806501 0.4784906 -0.2960424 -2.0843362 20 Se -3.3406764 -0.3158758 -0.2466277 -0.0523462 -1.6233256 0.5015993 -0.4265183 0.4327229 -3.1640846 21 Se -3.3406764 -0.3158758 0.2466277 -0.0523462 -1.6233256 -0.5015993 0.4265183 -0.4327229 -3.1640846 22 Se -1.6233256 0.0523462 -0.5015993 0.3158758 -3.3406764 -0.2466277 -0.4327229 -0.4265183 -3.1640846 23 Se -2.8904316 0.2677662 -0.1027826 0.1440643 -2.7892844 0.2036586 -0.1233494 0.3238530 -2.7172032 24 Se -1.6233256 0.0523462 0.5015993 0.3158758 -3.3406764 0.2466277 0.4327229 0.4265183 -3.1640846 25 Sm 4.1722510 -0.2546362 -0.0126245 -0.2707076 3.9360622 -0.0747262 -0.0361405 -0.1198372 3.7233148 26 Sm 4.1722510 -0.2546362 0.0126245 -0.2707076 3.9360622 0.0747262 0.0361405 0.1198372 3.7233148 27 Sm 3.7491360 0.1472508 0.0000000 -0.3195129 4.1250957 -0.0000000 0.0000000 0.0000000 4.3816449 28 Sm 4.6643297 0.0000000 0.0000000 0.0000000 4.3812891 0.8134306 0.0000000 0.4932640 4.1029738 29 Sm 4.1722510 0.2546362 -0.0126245 0.2707076 3.9360622 0.0747262 -0.0361405 0.1198372 3.7233148 30 Sm 3.7491360 -0.1472508 0.0000000 0.3195129 4.1250957 -0.0000000 0.0000000 0.0000000 4.3816449 31 Sm 4.1722510 0.2546362 0.0126245 0.2707076 3.9360622 -0.0747262 0.0361405 -0.1198372 3.7233148 32 Sm 4.6643297 0.0000000 0.0000000 0.0000000 4.3812891 -0.8134306 0.0000000 -0.4932640 4.1029738 33 Sm 3.9360622 -0.2707076 -0.0747262 -0.2546362 4.1722510 -0.0126245 -0.1198372 -0.0361405 3.7233148 34 Sm 4.1250957 -0.3195129 0.0000000 0.1472508 3.7491360 -0.0000000 0.0000000 0.0000000 4.3816449 35 Sm 4.3812891 0.0000000 0.8134306 0.0000000 4.6643297 -0.0000000 0.4932640 0.0000000 4.1029738 36 Sm 4.3812891 0.0000000 -0.8134306 0.0000000 4.6643297 -0.0000000 -0.4932640 0.0000000 4.1029738 37 Sm 3.9360622 -0.2707076 0.0747262 -0.2546362 4.1722510 0.0126245 0.1198372 0.0361405 3.7233148 38 Sm 4.1250957 0.3195129 0.0000000 -0.1472508 3.7491360 -0.0000000 0.0000000 0.0000000 4.3816449 39 Sm 3.9360622 0.2707076 0.0747262 0.2546362 4.1722510 -0.0126245 0.1198372 -0.0361405 3.7233148 40 Sm 3.9360622 0.2707076 -0.0747262 0.2546362 4.1722510 0.0126245 -0.1198372 0.0361405 3.7233148 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 8, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 52, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:16:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:16:26]------------------------- 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): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.344848409999999 4.344848409999999 13.043550424999999 b 4.344848409999999 -4.344848409999999 13.043550424999999 c 4.344848409999999 4.344848409999999 -13.043550424999999 Atomic positions (fractional): 1 Se 0.89357626302142 0.14115238997541 0.90022161801664 78.960 2 Se 0.52915040754209 0.42434450468710 0.74736556021501 78.960 3 Se 0.24093077195876 0.99335464500477 0.09977838198336 78.960 4 Se 0.50906922804124 0.10884761002459 0.25242387304601 78.960 5 Se 0.85642373697858 0.25664535499523 0.74757612695399 78.960 6 Se 0.22084959245791 0.46821515267292 0.39519409714501 78.960 7 Se 0.67697894447210 0.78178484732708 0.25263443978499 78.960 8 Se 0.56054492143493 0.81438259432369 0.90600698423160 78.960 9 Se 0.07302105552790 0.82565549531290 0.60480590285499 78.960 10 Se 0.18561740567631 0.09162438990791 0.74616232711124 78.960 11 Se 0.90837561009209 0.65453793720333 0.09399301576840 78.960 12 Se 0.17434450468710 0.77915040754209 0.24736556021501 78.960 13 Se 0.53178484732708 0.92697894447210 0.75263443978499 78.960 14 Se 0.89115238997541 0.14357626302142 0.40022161801664 78.960 15 Se 0.34546206279667 0.43945507856507 0.25383767288876 78.960 16 Se 0.21821515267292 0.47084959245791 0.89519409714501 78.960 17 Se 0.74335464500477 0.49093077195876 0.59977838198336 78.960 18 Se 0.85884761002459 0.75906922804124 0.75242387304601 78.960 19 Se 0.57565549531290 0.32302105552790 0.10480590285499 78.960 20 Se 0.84162438990791 0.43561740567631 0.24616232711124 78.960 21 Se 0.18945507856507 0.59546206279667 0.75383767288876 78.960 22 Se 0.56438259432369 0.81054492143493 0.40600698423160 78.960 23 Se 0.00664535499523 0.10642373697858 0.24757612695399 78.960 24 Se 0.40453793720333 0.15837561009209 0.59399301576840 78.960 25 Sm 0.17219075228219 0.29682345658967 0.38891057133994 150.360 26 Sm 0.90791288524973 0.78328018094225 0.61108942866006 150.360 27 Sm 0.58309708987619 0.08309708987619 0.50000000000000 150.360 28 Sm 0.37500000000000 0.74313430570329 0.86813430570329 150.360 29 Sm 0.84208711475027 0.95317654341033 0.37536729569252 150.360 30 Sm 0.16690291012381 0.16690291012381 0.00000000000000 150.360 31 Sm 0.57780924771781 0.46671981905775 0.62463270430748 150.360 32 Sm 0.87500000000000 0.50686569429671 0.13186569429671 150.360 33 Sm 0.04682345658967 0.42219075228219 0.88891057133994 150.360 34 Sm 0.83309708987619 0.83309708987619 0.00000000000000 150.360 35 Sm 0.49313430570329 0.62500000000000 0.36813430570329 150.360 36 Sm 0.25686569429671 0.12500000000000 0.63186569429671 150.360 37 Sm 0.53328018094225 0.15791288524973 0.11108942866006 150.360 38 Sm 0.91690291012381 0.41690291012381 0.50000000000000 150.360 39 Sm 0.70317654341033 0.09208711475027 0.87536729569252 150.360 40 Sm 0.21671981905775 0.82780924771781 0.12463270430748 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.689696819999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.689696819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.087100849999999 Atomic positions (fractional): 1 Se 0.07389887248532 0.82632274553133 0.06725351749009 78.960 > 1 2 Se 0.32127982868001 0.42608573153500 0.10306467600709 78.960 > 2 3 Se 0.92610112751468 0.17367725446867 0.06725351749009 78.960 > 3 4 Se 0.92610112751468 0.32632274553133 0.18274648250991 78.960 > 4 5 Se 0.07389887248532 0.67367725446867 0.18274648250991 78.960 > 5 6 Se 0.32127982868001 0.07391426846500 0.14693532399291 78.960 > 6 7 Se 0.67872017131999 0.57391426846500 0.10306467600709 78.960 > 7 8 Se 0.57992232856018 0.32608465567142 0.23446026576351 78.960 > 8 9 Se 0.67872017131999 0.92608573153500 0.14693532399291 78.960 > 9 10 Se 0.82608465567142 0.92007767143982 0.26553973423649 78.960 > 10 11 Se 0.42007767143982 0.67391534432858 0.23446026576351 78.960 > 11 12 Se 0.42608573153500 0.82127982868001 0.35306467600709 78.960 > 12 13 Se 0.57391426846500 0.17872017131999 0.35306467600709 78.960 > 13 14 Se 0.82632274553133 0.57389887248532 0.31725351749009 78.960 > 14 15 Se 0.17391534432858 0.07992232856018 0.26553973423649 78.960 > 15 16 Se 0.07391426846500 0.82127982868001 0.39693532399291 78.960 > 16 17 Se 0.17367725446867 0.42610112751468 0.31725351749009 78.960 > 17 18 Se 0.32632274553133 0.42610112751468 0.43274648250991 78.960 > 18 19 Se 0.92608573153500 0.17872017131999 0.39693532399291 78.960 > 19 20 Se 0.42007767143982 0.82608465567142 0.01553973423649 78.960 > 20 21 Se 0.57992232856018 0.17391534432858 0.01553973423649 78.960 > 21 22 Se 0.32608465567142 0.07992232856018 0.48446026576351 78.960 > 22 23 Se 0.67367725446867 0.57389887248532 0.43274648250991 78.960 > 23 24 Se 0.67391534432858 0.92007767143982 0.48446026576351 78.960 > 24 25 Se 0.57389887248532 0.32632274553133 0.56725351749009 78.960 > 1 26 Se 0.82127982868001 0.92608573153500 0.60306467600709 78.960 > 2 27 Se 0.42610112751468 0.67367725446867 0.56725351749009 78.960 > 3 28 Se 0.42610112751468 0.82632274553133 0.68274648250991 78.960 > 4 29 Se 0.57389887248532 0.17367725446867 0.68274648250991 78.960 > 5 30 Se 0.82127982868001 0.57391426846500 0.64693532399291 78.960 > 6 31 Se 0.17872017131999 0.07391426846500 0.60306467600709 78.960 > 7 32 Se 0.07992232856018 0.82608465567142 0.73446026576351 78.960 > 8 33 Se 0.17872017131999 0.42608573153500 0.64693532399291 78.960 > 9 34 Se 0.32608465567142 0.42007767143982 0.76553973423649 78.960 > 10 35 Se 0.92007767143982 0.17391534432858 0.73446026576351 78.960 > 11 36 Se 0.92608573153500 0.32127982868001 0.85306467600709 78.960 > 12 37 Se 0.07391426846500 0.67872017131999 0.85306467600709 78.960 > 13 38 Se 0.32632274553133 0.07389887248532 0.81725351749009 78.960 > 14 39 Se 0.67391534432858 0.57992232856018 0.76553973423649 78.960 > 15 40 Se 0.57391426846500 0.32127982868001 0.89693532399291 78.960 > 16 41 Se 0.67367725446867 0.92610112751468 0.81725351749009 78.960 > 17 42 Se 0.82632274553133 0.92610112751468 0.93274648250991 78.960 > 18 43 Se 0.42608573153500 0.67872017131999 0.89693532399291 78.960 > 19 44 Se 0.92007767143982 0.32608465567142 0.51553973423649 78.960 > 20 45 Se 0.07992232856018 0.67391534432858 0.51553973423649 78.960 > 21 46 Se 0.82608465567142 0.57992232856018 0.98446026576351 78.960 > 22 47 Se 0.17367725446867 0.07389887248532 0.93274648250991 78.960 > 23 48 Se 0.17391534432858 0.42007767143982 0.98446026576351 78.960 > 24 49 Sm 0.25677163782371 0.13213893351623 0.04005181876596 150.360 > 49 50 Sm 0.74322836217629 0.86786106648377 0.04005181876596 150.360 > 50 51 Sm 0.00000000000000 0.50000000000000 0.08309708987619 150.360 > 51 52 Sm 0.61813430570329 0.25000000000000 0.12500000000000 150.360 > 52 53 Sm 0.74322836217629 0.63213893351623 0.20994818123404 150.360 > 53 54 Sm 0.00000000000000 0.00000000000000 0.16690291012381 150.360 > 54 55 Sm 0.25677163782371 0.36786106648377 0.20994818123404 150.360 > 55 56 Sm 0.38186569429671 0.75000000000000 0.12500000000000 150.360 > 56 57 Sm 0.13213893351623 0.75677163782371 0.29005181876596 150.360 > 57 58 Sm 0.50000000000000 0.50000000000000 0.33309708987619 150.360 > 58 59 Sm 0.25000000000000 0.11813430570329 0.37500000000000 150.360 > 59 60 Sm 0.75000000000000 0.88186569429671 0.37500000000000 150.360 > 60 61 Sm 0.86786106648377 0.24322836217629 0.29005181876596 150.360 > 61 62 Sm 0.00000000000000 0.50000000000000 0.41690291012381 150.360 > 62 63 Sm 0.63213893351623 0.24322836217629 0.45994818123404 150.360 > 63 64 Sm 0.36786106648377 0.75677163782371 0.45994818123404 150.360 > 64 65 Sm 0.75677163782371 0.63213893351623 0.54005181876596 150.360 > 49 66 Sm 0.24322836217629 0.36786106648377 0.54005181876596 150.360 > 50 67 Sm 0.50000000000000 0.00000000000000 0.58309708987619 150.360 > 51 68 Sm 0.11813430570329 0.75000000000000 0.62500000000000 150.360 > 52 69 Sm 0.24322836217629 0.13213893351623 0.70994818123404 150.360 > 53 70 Sm 0.50000000000000 0.50000000000000 0.66690291012381 150.360 > 54 71 Sm 0.75677163782371 0.86786106648377 0.70994818123404 150.360 > 55 72 Sm 0.88186569429671 0.25000000000000 0.62500000000000 150.360 > 56 73 Sm 0.63213893351623 0.25677163782371 0.79005181876596 150.360 > 57 74 Sm 0.00000000000000 0.00000000000000 0.83309708987619 150.360 > 58 75 Sm 0.75000000000000 0.61813430570329 0.87500000000000 150.360 > 59 76 Sm 0.25000000000000 0.38186569429671 0.87500000000000 150.360 > 60 77 Sm 0.36786106648377 0.74322836217629 0.79005181876596 150.360 > 61 78 Sm 0.50000000000000 0.00000000000000 0.91690291012381 150.360 > 62 79 Sm 0.13213893351623 0.74322836217629 0.95994818123404 150.360 > 63 80 Sm 0.86786106648377 0.25677163782371 0.95994818123404 150.360 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.1723700 0.0000000 0.0000000 0.0000000 11.1723700 0.0000000 0.0000000 0.0000000 10.7182258 -------------------------- Born effective charges -------------------------- 1 Se -2.7892844 -0.1440643 -0.2036586 -0.2677662 -2.8904316 -0.1027826 -0.3238530 -0.1233494 -2.7172032 2 Se -2.8799220 0.2464465 -0.2806501 0.3186780 -3.0445984 -0.2053508 -0.2960424 -0.4784906 -2.0843362 3 Se -2.7892844 -0.1440643 0.2036586 -0.2677662 -2.8904316 0.1027826 0.3238530 0.1233494 -2.7172032 4 Se -2.7892844 0.1440643 -0.2036586 0.2677662 -2.8904316 0.1027826 -0.3238530 0.1233494 -2.7172032 5 Se -2.7892844 0.1440643 0.2036586 0.2677662 -2.8904316 -0.1027826 0.3238530 -0.1233494 -2.7172032 6 Se -2.8799220 -0.2464465 0.2806501 -0.3186780 -3.0445984 -0.2053508 0.2960424 -0.4784906 -2.0843362 7 Se -2.8799220 0.2464465 0.2806501 0.3186780 -3.0445984 0.2053508 0.2960424 0.4784906 -2.0843362 8 Se -3.3406764 0.3158758 -0.2466277 0.0523462 -1.6233256 -0.5015993 -0.4265183 -0.4327229 -3.1640846 9 Se -2.8799220 -0.2464465 -0.2806501 -0.3186780 -3.0445984 0.2053508 -0.2960424 0.4784906 -2.0843362 10 Se -1.6233256 -0.0523462 0.5015993 -0.3158758 -3.3406764 -0.2466277 0.4327229 -0.4265183 -3.1640846 11 Se -3.3406764 0.3158758 0.2466277 0.0523462 -1.6233256 0.5015993 0.4265183 0.4327229 -3.1640846 12 Se -3.0445984 0.3186780 -0.2053508 0.2464465 -2.8799220 -0.2806501 -0.4784906 -0.2960424 -2.0843362 13 Se -3.0445984 0.3186780 0.2053508 0.2464465 -2.8799220 0.2806501 0.4784906 0.2960424 -2.0843362 14 Se -2.8904316 -0.2677662 -0.1027826 -0.1440643 -2.7892844 -0.2036586 -0.1233494 -0.3238530 -2.7172032 15 Se -1.6233256 -0.0523462 -0.5015993 -0.3158758 -3.3406764 0.2466277 -0.4327229 0.4265183 -3.1640846 16 Se -3.0445984 -0.3186780 -0.2053508 -0.2464465 -2.8799220 0.2806501 -0.4784906 0.2960424 -2.0843362 17 Se -2.8904316 -0.2677662 0.1027826 -0.1440643 -2.7892844 0.2036586 0.1233494 0.3238530 -2.7172032 18 Se -2.8904316 0.2677662 0.1027826 0.1440643 -2.7892844 -0.2036586 0.1233494 -0.3238530 -2.7172032 19 Se -3.0445984 -0.3186780 0.2053508 -0.2464465 -2.8799220 -0.2806501 0.4784906 -0.2960424 -2.0843362 20 Se -3.3406764 -0.3158758 -0.2466277 -0.0523462 -1.6233256 0.5015993 -0.4265183 0.4327229 -3.1640846 21 Se -3.3406764 -0.3158758 0.2466277 -0.0523462 -1.6233256 -0.5015993 0.4265183 -0.4327229 -3.1640846 22 Se -1.6233256 0.0523462 -0.5015993 0.3158758 -3.3406764 -0.2466277 -0.4327229 -0.4265183 -3.1640846 23 Se -2.8904316 0.2677662 -0.1027826 0.1440643 -2.7892844 0.2036586 -0.1233494 0.3238530 -2.7172032 24 Se -1.6233256 0.0523462 0.5015993 0.3158758 -3.3406764 0.2466277 0.4327229 0.4265183 -3.1640846 25 Sm 4.1722510 -0.2546362 -0.0126245 -0.2707076 3.9360622 -0.0747262 -0.0361405 -0.1198372 3.7233148 26 Sm 4.1722510 -0.2546362 0.0126245 -0.2707076 3.9360622 0.0747262 0.0361405 0.1198372 3.7233148 27 Sm 3.7491360 0.1472508 0.0000000 -0.3195129 4.1250957 -0.0000000 0.0000000 0.0000000 4.3816449 28 Sm 4.6643297 0.0000000 0.0000000 0.0000000 4.3812891 0.8134306 0.0000000 0.4932640 4.1029738 29 Sm 4.1722510 0.2546362 -0.0126245 0.2707076 3.9360622 0.0747262 -0.0361405 0.1198372 3.7233148 30 Sm 3.7491360 -0.1472508 0.0000000 0.3195129 4.1250957 -0.0000000 0.0000000 0.0000000 4.3816449 31 Sm 4.1722510 0.2546362 0.0126245 0.2707076 3.9360622 -0.0747262 0.0361405 -0.1198372 3.7233148 32 Sm 4.6643297 0.0000000 0.0000000 0.0000000 4.3812891 -0.8134306 0.0000000 -0.4932640 4.1029738 33 Sm 3.9360622 -0.2707076 -0.0747262 -0.2546362 4.1722510 -0.0126245 -0.1198372 -0.0361405 3.7233148 34 Sm 4.1250957 -0.3195129 0.0000000 0.1472508 3.7491360 -0.0000000 0.0000000 0.0000000 4.3816449 35 Sm 4.3812891 0.0000000 0.8134306 0.0000000 4.6643297 -0.0000000 0.4932640 0.0000000 4.1029738 36 Sm 4.3812891 0.0000000 -0.8134306 0.0000000 4.6643297 -0.0000000 -0.4932640 0.0000000 4.1029738 37 Sm 3.9360622 -0.2707076 0.0747262 -0.2546362 4.1722510 0.0126245 0.1198372 0.0361405 3.7233148 38 Sm 4.1250957 0.3195129 0.0000000 -0.1472508 3.7491360 -0.0000000 0.0000000 0.0000000 4.3816449 39 Sm 3.9360622 0.2707076 0.0747262 0.2546362 4.1722510 -0.0126245 0.1198372 -0.0361405 3.7233148 40 Sm 3.9360622 0.2707076 -0.0747262 0.2546362 4.1722510 0.0126245 -0.1198372 0.0361405 3.7233148 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 26 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 1.481 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 -0.000 0.000) 0.000 1.554 ( 0.000 -0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.926 ( -0.000 -0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 -0.000 0.000) 0.000 2.081 ( -0.000 0.000 0.000) 0.000 2.081 ( -0.000 -0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.248 ( -0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 -0.000 0.000) 0.000 2.295 ( -0.000 -0.000 0.000) 0.000 2.345 ( -0.000 -0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 -0.000 0.000) 0.000 2.768 ( 0.000 -0.000 0.000) 0.000 2.775 ( -0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.917 ( -0.000 0.000 0.000) 0.000 2.917 ( 0.000 -0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.031 ( -0.000 0.000 0.000) 0.000 3.031 ( 0.000 -0.000 0.000) 0.000 3.076 ( -0.000 0.000 0.000) 0.000 3.155 ( -0.000 0.000 0.000) 0.000 3.223 ( 0.000 -0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.238 ( -0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 -0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.480 ( -0.000 0.000 0.000) 0.000 3.480 ( -0.000 -0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.730 ( -0.000 -0.000 0.000) 0.000 3.771 ( -0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 3.989 ( -0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 -0.000 0.000) 0.000 4.122 ( -0.000 0.000 0.000) 0.000 4.204 ( -0.000 -0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.293 ( -0.000 0.000 0.000) 0.000 4.298 ( 0.000 -0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.354 ( -0.000 0.000 0.000) 0.000 4.421 ( 0.000 -0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.457 ( -0.000 -0.000 0.000) 0.000 4.539 ( 0.000 -0.000 0.000) 0.000 4.539 ( -0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 -0.000 0.000) 0.000 4.593 ( -0.000 0.000 0.000) 0.000 4.593 ( -0.000 -0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 -0.000 0.000) 0.000 4.697 ( 0.000 -0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.809 ( -0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 -0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.125 ( -0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.421 ( -0.000 0.000 0.000) 0.000 5.436 ( -0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.454 ( -0.000 0.000 0.000) 0.000 5.502 ( 0.000 -0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.587 ( -0.000 0.000 0.000) 0.000 5.614 ( -0.000 0.000 0.000) 0.000 5.614 ( -0.000 0.000 0.000) 0.000 5.619 ( 0.000 0.000 0.000) 0.000 5.696 ( -0.000 0.000 0.000) 0.000 5.842 ( 0.000 -0.000 0.000) 0.000 6.034 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.000 0.000 -0.000) 0.000 1.128 ( 0.000 -0.000 0.000) 0.000 1.266 ( 0.000 -0.000 0.000) 0.000 1.345 ( 0.000 -0.000 0.000) 0.000 1.417 ( 0.000 -0.000 0.000) 0.000 1.543 ( 0.000 -0.000 0.000) 0.000 1.764 ( 0.000 -0.000 0.000) 0.000 1.858 ( 0.000 -0.000 0.000) 0.000 1.897 ( 0.000 -0.000 0.000) 0.000 1.923 ( 0.000 -0.000 0.000) 0.000 2.012 ( 0.000 -0.000 0.000) 0.000 2.048 ( 0.000 -0.000 0.000) 0.000 2.066 ( 0.000 0.000 -0.000) 0.000 2.145 ( 0.000 -0.000 0.000) 0.000 2.161 ( 0.000 -0.000 -0.000) 0.000 2.201 ( 0.000 -0.000 0.000) 0.000 2.230 ( 0.000 -0.000 -0.000) 0.000 2.333 ( -0.000 0.000 -0.000) 0.000 2.346 ( 0.000 -0.000 0.000) 0.000 2.402 ( 0.000 -0.000 0.000) 0.000 2.426 ( 0.000 -0.000 0.000) 0.000 2.452 ( 0.000 -0.000 0.000) 0.000 2.456 ( 0.000 0.000 -0.000) 0.000 2.503 ( 0.000 -0.000 0.000) 0.000 2.574 ( 0.000 -0.000 0.000) 0.000 2.585 ( -0.000 0.000 -0.000) 0.000 2.587 ( 0.000 -0.000 0.000) 0.000 2.633 ( 0.000 -0.000 -0.000) 0.000 2.656 ( 0.000 -0.000 0.000) 0.000 2.734 ( 0.000 -0.000 0.000) 0.000 2.735 ( 0.000 -0.000 0.000) 0.000 2.772 ( 0.000 -0.000 0.000) 0.000 2.800 ( 0.000 -0.000 0.000) 0.000 2.806 ( 0.000 -0.000 0.000) 0.000 2.945 ( -0.000 0.000 0.000) 0.000 2.949 ( 0.000 -0.000 -0.000) 0.000 2.982 ( 0.000 -0.000 0.000) 0.000 2.995 ( 0.000 -0.000 0.000) 0.000 3.019 ( 0.000 -0.000 0.000) 0.000 3.068 ( 0.000 -0.000 0.000) 0.000 3.088 ( 0.000 -0.000 0.000) 0.000 3.117 ( 0.000 -0.000 0.000) 0.000 3.146 ( -0.000 0.000 0.000) 0.000 3.187 ( 0.000 -0.000 0.000) 0.000 3.204 ( 0.000 -0.000 0.000) 0.000 3.220 ( 0.000 -0.000 0.000) 0.000 3.262 ( -0.000 0.000 0.000) 0.000 3.302 ( 0.000 -0.000 0.000) 0.000 3.375 ( 0.000 -0.000 0.000) 0.000 3.425 ( 0.000 -0.000 0.000) 0.000 3.451 ( 0.000 -0.000 0.000) 0.000 3.483 ( 0.000 -0.000 0.000) 0.000 3.547 ( 0.000 -0.000 -0.000) 0.000 3.550 ( 0.000 -0.000 0.000) 0.000 3.605 ( 0.000 -0.000 0.000) 0.000 3.665 ( 0.000 -0.000 0.000) 0.000 3.688 ( 0.000 -0.000 0.000) 0.000 3.707 ( 0.000 0.000 -0.000) 0.000 3.720 ( 0.000 -0.000 0.000) 0.000 3.745 ( 0.000 -0.000 0.000) 0.000 3.772 ( 0.000 -0.000 0.000) 0.000 3.806 ( 0.000 -0.000 0.000) 0.000 3.849 ( 0.000 -0.000 0.000) 0.000 3.901 ( 0.000 -0.000 0.000) 0.000 3.949 ( 0.000 -0.000 0.000) 0.000 4.010 ( 0.000 -0.000 0.000) 0.000 4.065 ( 0.000 -0.000 0.000) 0.000 4.089 ( 0.000 -0.000 0.000) 0.000 4.168 ( 0.000 -0.000 0.000) 0.000 4.174 ( -0.000 0.000 -0.000) 0.000 4.196 ( 0.000 -0.000 -0.000) 0.000 4.209 ( 0.000 -0.000 0.000) 0.000 4.254 ( 0.000 -0.000 -0.000) 0.000 4.326 ( 0.000 -0.000 0.000) 0.000 4.345 ( -0.000 -0.000 0.000) 0.000 4.356 ( 0.000 -0.000 0.000) 0.000 4.398 ( 0.000 -0.000 0.000) 0.000 4.403 ( 0.000 -0.000 -0.000) 0.000 4.463 ( 0.000 -0.000 0.000) 0.000 4.469 ( -0.000 0.000 -0.000) 0.000 4.485 ( 0.000 -0.000 0.000) 0.000 4.491 ( 0.000 0.000 -0.000) 0.000 4.537 ( 0.000 -0.000 0.000) 0.000 4.551 ( -0.000 0.000 -0.000) 0.000 4.565 ( 0.000 -0.000 0.000) 0.000 4.607 ( 0.000 -0.000 0.000) 0.000 4.689 ( 0.000 -0.000 -0.000) 0.000 4.696 ( -0.000 0.000 0.000) 0.000 4.779 ( 0.000 -0.000 0.000) 0.000 4.809 ( 0.000 -0.000 0.000) 0.000 4.866 ( 0.000 -0.000 0.000) 0.000 4.978 ( 0.000 -0.000 0.000) 0.000 5.008 ( 0.000 -0.000 0.000) 0.000 5.029 ( 0.000 -0.000 0.000) 0.000 5.043 ( -0.000 0.000 -0.000) 0.000 5.065 ( 0.000 -0.000 -0.000) 0.000 5.088 ( 0.000 -0.000 0.000) 0.000 5.112 ( 0.000 -0.000 0.000) 0.000 5.164 ( 0.000 -0.000 0.000) 0.000 5.185 ( 0.000 -0.000 0.000) 0.000 5.195 ( -0.000 0.000 -0.000) 0.000 5.204 ( -0.000 0.000 0.000) 0.000 5.238 ( 0.000 -0.000 0.000) 0.000 5.303 ( 0.000 -0.000 -0.000) 0.000 5.333 ( -0.000 0.000 0.000) 0.000 5.337 ( 0.000 -0.000 -0.000) 0.000 5.383 ( 0.000 -0.000 -0.000) 0.000 5.393 ( 0.000 -0.000 0.000) 0.000 5.436 ( 0.000 -0.000 0.000) 0.000 5.521 ( 0.000 -0.000 0.000) 0.000 5.544 ( -0.000 0.000 -0.000) 0.000 5.573 ( -0.000 -0.000 0.000) 0.000 5.605 ( 0.000 -0.000 0.000) 0.000 5.648 ( 0.000 -0.000 0.000) 0.000 5.680 ( 0.000 -0.000 0.000) 0.000 5.723 ( 0.000 -0.000 0.000) 0.000 5.759 ( 0.000 -0.000 0.000) 0.000 5.764 ( -0.000 0.000 0.000) 0.000 5.889 ( 0.000 -0.000 0.000) 0.000 5.901 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 14.387 14.387 0.000) 20.347 0.611 ( 15.413 15.413 0.000) 21.797 0.974 ( 23.859 23.859 0.000) 33.741 1.481 ( 0.087 0.087 0.000) 0.124 1.558 ( 3.299 3.299 -0.000) 4.665 1.609 ( 2.929 2.929 0.000) 4.143 1.635 ( 4.138 4.138 0.000) 5.852 1.825 ( -3.406 -3.406 -0.000) 4.816 1.884 ( -2.609 -2.609 0.000) 3.689 1.885 ( -2.784 -2.784 -0.000) 3.937 1.973 ( -0.925 -0.925 0.000) 1.309 1.999 ( -3.588 -3.588 0.000) 5.074 2.069 ( 4.809 4.809 0.000) 6.801 2.140 ( -0.942 -0.942 0.000) 1.332 2.151 ( -2.379 -2.379 0.000) 3.365 2.229 ( -2.528 -2.528 0.000) 3.575 2.231 ( -2.275 -2.275 0.000) 3.217 2.293 ( -0.148 -0.148 0.000) 0.210 2.301 ( -0.405 -0.405 0.000) 0.573 2.303 ( -0.763 -0.763 0.000) 1.078 2.354 ( 3.833 3.833 0.000) 5.420 2.438 ( 1.222 1.222 0.000) 1.729 2.470 ( 3.152 3.152 -0.000) 4.457 2.492 ( 3.173 3.173 0.000) 4.488 2.512 ( 2.423 2.423 0.000) 3.426 2.574 ( 1.588 1.588 0.000) 2.246 2.632 ( 3.700 3.700 0.000) 5.232 2.652 ( 3.592 3.592 0.000) 5.080 2.666 ( 2.340 2.340 0.000) 3.310 2.719 ( -0.774 -0.774 0.000) 1.095 2.742 ( 0.819 0.819 0.000) 1.159 2.804 ( 1.451 1.451 0.000) 2.051 2.819 ( -1.479 -1.479 0.000) 2.091 2.867 ( 1.185 1.185 0.000) 1.675 2.903 ( 0.843 0.843 0.000) 1.192 2.945 ( 0.194 0.194 0.000) 0.275 2.982 ( 1.046 1.046 -0.000) 1.479 3.001 ( 0.966 0.966 -0.000) 1.366 3.026 ( -0.728 -0.728 0.000) 1.030 3.030 ( 0.344 0.344 0.000) 0.486 3.113 ( 1.348 1.348 0.000) 1.906 3.163 ( 0.335 0.335 0.000) 0.474 3.192 ( -1.289 -1.289 0.000) 1.822 3.201 ( -1.946 -1.946 0.000) 2.752 3.245 ( -0.545 -0.545 0.000) 0.771 3.253 ( 0.969 0.969 0.000) 1.371 3.313 ( -1.352 -1.352 0.000) 1.912 3.338 ( -0.367 -0.367 0.000) 0.519 3.371 ( -1.122 -1.122 0.000) 1.586 3.403 ( -2.356 -2.356 -0.000) 3.332 3.454 ( -0.718 -0.718 0.000) 1.016 3.470 ( -0.125 -0.125 0.000) 0.177 3.537 ( 0.138 0.138 0.000) 0.195 3.569 ( 2.055 2.055 0.000) 2.906 3.582 ( 0.420 0.420 0.000) 0.594 3.652 ( -3.862 -3.862 -0.000) 5.461 3.716 ( -1.795 -1.795 0.000) 2.539 3.731 ( 0.448 0.448 0.000) 0.633 3.806 ( -1.312 -1.312 0.000) 1.856 3.835 ( 0.104 0.104 -0.000) 0.147 3.901 ( -1.094 -1.094 0.000) 1.546 3.941 ( -1.697 -1.697 0.000) 2.400 3.945 ( -3.987 -3.987 0.000) 5.638 3.972 ( -2.324 -2.324 0.000) 3.287 4.016 ( -2.297 -2.297 0.000) 3.248 4.016 ( -3.647 -3.647 0.000) 5.158 4.071 ( -4.490 -4.490 -0.000) 6.350 4.102 ( -3.247 -3.247 -0.000) 4.592 4.171 ( -2.347 -2.347 0.000) 3.320 4.190 ( -4.733 -4.733 0.000) 6.693 4.199 ( -3.281 -3.281 -0.000) 4.640 4.208 ( -1.483 -1.483 0.000) 2.097 4.242 ( -4.145 -4.145 0.000) 5.862 4.287 ( -4.036 -4.036 0.000) 5.707 4.310 ( -3.742 -3.742 -0.000) 5.292 4.326 ( -2.116 -2.116 0.000) 2.993 4.390 ( -0.706 -0.706 0.000) 0.999 4.426 ( -1.157 -1.157 -0.000) 1.637 4.433 ( -0.536 -0.536 0.000) 0.758 4.438 ( -0.241 -0.241 0.000) 0.341 4.483 ( -1.579 -1.579 0.000) 2.233 4.544 ( -0.767 -0.767 0.000) 1.085 4.575 ( -0.095 -0.095 0.000) 0.134 4.635 ( 1.508 1.508 0.000) 2.132 4.639 ( -3.074 -3.074 0.000) 4.347 4.653 ( 1.471 1.471 0.000) 2.080 4.669 ( -0.386 -0.386 0.000) 0.546 4.684 ( 2.641 2.641 0.000) 3.734 4.801 ( 1.422 1.422 0.000) 2.011 4.807 ( 3.231 3.231 0.000) 4.569 4.819 ( 2.961 2.961 0.000) 4.187 4.906 ( 5.880 5.880 0.000) 8.315 4.919 ( 1.740 1.740 0.000) 2.461 4.951 ( 0.092 0.092 0.000) 0.131 5.005 ( 2.051 2.051 0.000) 2.900 5.061 ( 0.546 0.546 -0.000) 0.773 5.076 ( 2.544 2.544 -0.000) 3.598 5.094 ( 3.521 3.521 -0.000) 4.980 5.125 ( 1.895 1.895 0.000) 2.679 5.133 ( 0.183 0.183 0.000) 0.259 5.234 ( 1.815 1.815 0.000) 2.567 5.261 ( 0.213 0.213 0.000) 0.301 5.274 ( 1.987 1.987 0.000) 2.810 5.289 ( 0.497 0.497 0.000) 0.703 5.309 ( 2.969 2.969 0.000) 4.198 5.380 ( 0.378 0.378 0.000) 0.535 5.409 ( -0.354 -0.354 0.000) 0.501 5.413 ( -1.817 -1.817 -0.000) 2.570 5.440 ( 0.451 0.451 0.000) 0.637 5.456 ( 0.229 0.229 -0.000) 0.323 5.543 ( 0.287 0.287 0.000) 0.406 5.558 ( 2.062 2.062 0.000) 2.916 5.595 ( 0.223 0.223 0.000) 0.316 5.609 ( 0.481 0.481 0.000) 0.680 5.610 ( 0.096 0.096 0.000) 0.135 5.635 ( 1.038 1.038 0.000) 1.468 5.695 ( -0.164 -0.164 0.000) 0.232 5.816 ( -1.308 -1.308 -0.000) 1.849 5.961 ( -3.433 -3.433 -0.000) 4.856 6.028 ( -3.384 -3.384 0.000) 4.785 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -12.728 10.912 -7.768) 18.477 1.003 ( -14.104 8.605 -9.328) 18.973 1.349 ( -0.774 5.511 7.440) 9.291 1.434 ( -5.942 4.479 8.350) 11.184 1.566 ( 2.375 4.483 4.179) 6.573 1.582 ( 6.957 3.905 3.844) 8.855 1.704 ( -14.323 6.446 -8.630) 17.921 1.806 ( 0.437 -0.610 -2.586) 2.693 1.840 ( -2.649 -2.726 -0.958) 3.920 1.878 ( -0.904 -2.713 -2.883) 4.061 1.991 ( 2.684 0.235 -5.275) 5.923 2.045 ( 0.396 -0.965 -1.468) 1.801 2.086 ( 2.223 -2.349 -1.303) 3.486 2.118 ( 1.874 -0.353 0.879) 2.100 2.164 ( -1.190 -2.536 -3.380) 4.390 2.191 ( -0.406 -1.050 0.004) 1.126 2.235 ( 1.005 0.450 1.658) 1.990 2.268 ( -0.343 -2.200 1.343) 2.601 2.323 ( -4.214 -0.577 -1.843) 4.635 2.357 ( -1.652 2.669 -2.452) 3.983 2.434 ( -1.601 2.106 -0.212) 2.654 2.462 ( -0.967 0.802 -1.066) 1.648 2.494 ( -1.941 2.545 5.394) 6.272 2.534 ( -3.314 2.599 4.002) 5.810 2.553 ( -2.048 2.523 2.623) 4.176 2.587 ( -0.960 2.558 0.724) 2.826 2.597 ( -2.973 1.486 2.586) 4.211 2.638 ( -0.855 1.918 2.897) 3.578 2.659 ( -1.332 1.200 3.646) 4.063 2.692 ( -1.215 2.216 6.285) 6.774 2.741 ( -3.784 2.444 2.149) 4.991 2.778 ( -2.195 0.072 1.828) 2.857 2.819 ( -0.242 2.890 -1.254) 3.160 2.864 ( -4.470 2.264 1.095) 5.129 2.920 ( -0.308 -0.743 -0.028) 0.805 2.952 ( -0.773 0.480 -1.034) 1.377 2.979 ( 1.741 0.706 0.355) 1.912 3.011 ( 1.378 0.723 -0.614) 1.673 3.037 ( 0.749 -0.636 0.409) 1.064 3.063 ( 0.690 -0.391 -0.101) 0.800 3.086 ( 3.616 -0.200 -1.269) 3.837 3.118 ( 2.279 1.194 -0.562) 2.634 3.180 ( 0.536 -0.055 -0.363) 0.650 3.200 ( -0.234 0.900 0.239) 0.960 3.229 ( 0.391 0.646 0.569) 0.946 3.256 ( 2.918 -1.380 0.325) 3.244 3.301 ( 0.196 0.328 0.122) 0.401 3.335 ( 2.031 -1.715 -1.147) 2.895 3.366 ( -1.096 -0.139 -0.533) 1.227 3.399 ( 1.457 -0.016 -1.982) 2.460 3.440 ( 0.904 -0.548 -0.739) 1.290 3.460 ( -0.740 -2.239 -0.036) 2.359 3.527 ( -0.276 -0.758 1.123) 1.383 3.556 ( 0.961 -0.451 0.837) 1.352 3.614 ( -0.030 0.914 -1.060) 1.400 3.651 ( -0.627 -0.560 -1.649) 1.851 3.683 ( 2.794 -2.286 -0.548) 3.652 3.728 ( 0.981 0.084 0.076) 0.987 3.781 ( 2.123 1.000 -0.914) 2.519 3.798 ( 3.297 0.206 0.027) 3.304 3.821 ( 3.694 1.196 -0.054) 3.883 3.849 ( 4.867 0.509 -0.748) 4.950 3.894 ( 2.953 -0.248 0.946) 3.110 3.935 ( 2.137 -3.754 -0.559) 4.356 3.956 ( 3.275 -2.059 -1.644) 4.203 3.977 ( 1.999 -2.643 -0.500) 3.352 4.032 ( 0.184 -5.447 -1.271) 5.596 4.054 ( 3.174 -6.398 0.693) 7.176 4.081 ( 3.478 -4.359 0.317) 5.586 4.122 ( 2.074 -4.789 -0.627) 5.256 4.149 ( 1.400 -6.580 1.228) 6.839 4.178 ( 1.611 -6.193 0.402) 6.412 4.224 ( 1.224 -6.176 -0.467) 6.313 4.239 ( 1.481 -4.537 -0.530) 4.802 4.287 ( -0.239 -4.599 -0.742) 4.665 4.313 ( 0.381 -4.981 -1.088) 5.113 4.366 ( 1.734 -0.536 0.626) 1.920 4.410 ( -0.027 0.551 1.221) 1.340 4.423 ( 0.289 0.029 1.083) 1.121 4.441 ( -0.342 -0.601 2.346) 2.446 4.463 ( -0.983 0.003 -0.054) 0.984 4.484 ( -0.796 0.362 -1.607) 1.829 4.528 ( -0.298 -0.474 0.098) 0.568 4.593 ( 1.541 1.545 1.214) 2.497 4.615 ( 0.744 0.803 0.977) 1.468 4.646 ( 2.321 2.551 0.051) 3.450 4.676 ( -1.786 -0.576 3.523) 3.992 4.722 ( -0.361 -0.716 -1.721) 1.899 4.820 ( -1.496 3.361 0.200) 3.684 4.875 ( -0.509 4.865 -0.551) 4.923 4.888 ( -2.915 2.599 -1.522) 4.191 4.955 ( -3.055 2.044 0.959) 3.799 4.986 ( -3.473 1.119 -0.921) 3.764 5.009 ( -2.301 2.280 1.143) 3.435 5.030 ( -3.168 2.762 0.936) 4.306 5.065 ( -0.963 1.530 1.204) 2.172 5.091 ( -0.652 1.240 2.777) 3.111 5.114 ( -2.131 1.373 2.380) 3.477 5.163 ( -0.687 3.028 -1.233) 3.341 5.179 ( -1.630 2.184 -2.144) 3.468 5.228 ( 0.811 2.110 -0.323) 2.283 5.259 ( 0.241 1.193 -0.568) 1.344 5.289 ( 1.122 0.588 0.154) 1.276 5.316 ( -0.594 -0.721 0.502) 1.061 5.350 ( 2.071 1.658 -1.024) 2.844 5.381 ( -0.165 1.140 -1.376) 1.794 5.394 ( -0.127 0.029 0.197) 0.236 5.403 ( 1.040 0.591 -0.572) 1.326 5.452 ( 1.795 0.760 -1.100) 2.238 5.497 ( -2.171 0.439 -1.252) 2.544 5.539 ( -0.746 0.646 1.403) 1.716 5.567 ( -1.911 -0.057 1.044) 2.178 5.595 ( 0.356 -0.015 -0.598) 0.696 5.631 ( -0.129 0.067 -0.846) 0.859 5.655 ( -2.198 0.568 -0.555) 2.338 5.687 ( -1.461 1.151 -1.060) 2.140 5.704 ( -1.375 -1.137 -0.603) 1.883 5.790 ( -2.237 -2.004 1.104) 3.200 5.870 ( 5.569 -2.127 0.476) 5.980 5.941 ( 3.756 -3.826 1.491) 5.565 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 13.067 13.067 0.000) 18.480 1.164 ( 13.038 13.038 0.000) 18.438 1.510 ( 1.350 1.350 0.000) 1.909 1.544 ( 1.602 1.602 -0.000) 2.265 1.710 ( 0.120 0.120 -0.000) 0.170 1.713 ( -0.336 -0.336 0.000) 0.476 1.743 ( -0.222 -0.222 0.000) 0.313 1.835 ( 3.142 3.142 0.000) 4.444 1.843 ( 0.976 0.976 0.000) 1.381 1.858 ( 6.238 6.238 0.000) 8.821 1.923 ( 0.452 0.452 0.000) 0.639 1.973 ( 3.929 3.929 0.000) 5.556 1.981 ( -7.419 -7.419 0.000) 10.492 2.033 ( -1.715 -1.715 0.000) 2.425 2.080 ( -2.623 -2.623 -0.000) 3.709 2.164 ( 0.505 0.505 -0.000) 0.714 2.244 ( -0.712 -0.712 0.000) 1.007 2.265 ( -0.374 -0.374 0.000) 0.529 2.323 ( 4.841 4.841 -0.000) 6.847 2.410 ( 4.727 4.727 0.000) 6.685 2.487 ( 2.251 2.251 0.000) 3.183 2.520 ( 2.866 2.866 0.000) 4.054 2.542 ( 0.133 0.133 0.000) 0.189 2.600 ( 0.686 0.686 -0.000) 0.970 2.604 ( 2.562 2.562 0.000) 3.623 2.624 ( -0.753 -0.753 0.000) 1.065 2.679 ( 0.468 0.468 0.000) 0.662 2.712 ( 0.939 0.939 0.000) 1.327 2.738 ( -1.113 -1.113 0.000) 1.575 2.773 ( 2.074 2.074 -0.000) 2.934 2.799 ( 2.239 2.239 0.000) 3.167 2.807 ( 2.201 2.201 -0.000) 3.113 2.861 ( -0.179 -0.179 0.000) 0.253 2.863 ( -1.980 -1.980 0.000) 2.800 2.957 ( 2.692 2.692 -0.000) 3.806 2.980 ( 0.472 0.472 0.000) 0.667 3.001 ( 0.536 0.536 -0.000) 0.758 3.030 ( 1.558 1.558 0.000) 2.204 3.046 ( 2.116 2.116 0.000) 2.993 3.056 ( 0.665 0.665 0.000) 0.940 3.111 ( -2.168 -2.168 0.000) 3.066 3.133 ( 0.277 0.277 0.000) 0.392 3.166 ( -1.002 -1.002 0.000) 1.418 3.167 ( -0.200 -0.200 0.000) 0.283 3.230 ( -0.497 -0.497 0.000) 0.703 3.246 ( -0.922 -0.922 0.000) 1.305 3.304 ( -0.272 -0.272 0.000) 0.385 3.307 ( -0.656 -0.656 0.000) 0.928 3.316 ( -1.060 -1.060 0.000) 1.499 3.365 ( 1.340 1.340 -0.000) 1.895 3.427 ( 0.465 0.465 -0.000) 0.657 3.463 ( -0.167 -0.167 0.000) 0.236 3.513 ( -1.132 -1.132 0.000) 1.601 3.528 ( -2.916 -2.916 -0.000) 4.124 3.594 ( -1.939 -1.939 -0.000) 2.742 3.667 ( 1.639 1.639 0.000) 2.317 3.671 ( 1.985 1.985 0.000) 2.808 3.706 ( -3.106 -3.106 0.000) 4.392 3.751 ( -3.542 -3.542 0.000) 5.009 3.776 ( 0.378 0.378 -0.000) 0.535 3.802 ( -4.420 -4.420 0.000) 6.251 3.811 ( -2.250 -2.250 0.000) 3.182 3.863 ( -1.822 -1.822 -0.000) 2.577 3.877 ( -1.294 -1.294 0.000) 1.829 3.903 ( -2.671 -2.671 0.000) 3.777 3.926 ( -4.142 -4.142 0.000) 5.857 3.948 ( -1.939 -1.939 0.000) 2.742 3.951 ( -2.704 -2.704 0.000) 3.824 3.993 ( -5.435 -5.435 0.000) 7.686 4.001 ( -4.451 -4.451 0.000) 6.295 4.005 ( -4.668 -4.668 0.000) 6.602 4.084 ( -2.548 -2.548 0.000) 3.604 4.108 ( -1.419 -1.419 0.000) 2.007 4.221 ( -1.784 -1.784 -0.000) 2.522 4.227 ( -0.163 -0.163 -0.000) 0.231 4.259 ( -1.128 -1.128 -0.000) 1.596 4.320 ( -1.878 -1.878 0.000) 2.656 4.380 ( -2.339 -2.339 0.000) 3.308 4.450 ( 1.656 1.656 0.000) 2.342 4.481 ( 1.997 1.997 -0.000) 2.825 4.494 ( 1.997 1.997 0.000) 2.824 4.515 ( -1.815 -1.815 -0.000) 2.567 4.525 ( -0.233 -0.233 -0.000) 0.329 4.580 ( 0.162 0.162 0.000) 0.229 4.615 ( -2.062 -2.062 0.000) 2.916 4.653 ( -0.967 -0.967 0.000) 1.367 4.677 ( -0.598 -0.598 0.000) 0.845 4.743 ( -2.245 -2.245 0.000) 3.176 4.877 ( 4.550 4.550 -0.000) 6.434 4.925 ( 2.710 2.710 0.000) 3.832 4.955 ( 3.652 3.652 0.000) 5.164 4.970 ( 1.895 1.895 -0.000) 2.679 5.000 ( 1.725 1.725 0.000) 2.439 5.074 ( -0.249 -0.249 -0.000) 0.352 5.107 ( 3.465 3.465 0.000) 4.900 5.132 ( 3.043 3.043 0.000) 4.303 5.134 ( 0.737 0.737 0.000) 1.042 5.153 ( 1.384 1.384 0.000) 1.957 5.196 ( -0.325 -0.325 -0.000) 0.460 5.229 ( 2.594 2.594 0.000) 3.668 5.239 ( 1.672 1.672 0.000) 2.365 5.268 ( -0.099 -0.099 -0.000) 0.139 5.277 ( -3.533 -3.533 -0.000) 4.997 5.302 ( -0.834 -0.834 0.000) 1.179 5.359 ( 0.571 0.571 0.000) 0.808 5.370 ( -0.471 -0.471 -0.000) 0.666 5.380 ( 1.909 1.909 0.000) 2.700 5.424 ( 0.250 0.250 0.000) 0.354 5.475 ( -0.028 -0.028 -0.000) 0.040 5.498 ( 1.930 1.930 0.000) 2.729 5.528 ( -1.273 -1.273 0.000) 1.800 5.593 ( -0.357 -0.357 0.000) 0.505 5.595 ( 1.507 1.507 0.000) 2.132 5.622 ( -0.138 -0.138 0.000) 0.196 5.673 ( -1.074 -1.074 0.000) 1.519 5.675 ( 1.239 1.239 0.000) 1.753 5.703 ( 2.256 2.256 0.000) 3.191 5.772 ( -0.285 -0.285 0.000) 0.403 5.824 ( -2.823 -2.823 -0.000) 3.993 5.892 ( -3.149 -3.149 -0.000) 4.453 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -2.132 -2.132 -0.000) 3.015 1.502 ( 2.132 2.132 0.000) 3.015 1.528 ( -5.972 -5.972 0.000) 8.445 1.528 ( 5.972 5.972 0.000) 8.445 1.718 ( -2.206 -2.206 0.000) 3.120 1.718 ( 2.206 2.206 -0.000) 3.120 1.726 ( -1.052 -1.052 0.000) 1.488 1.726 ( 1.052 1.052 0.000) 1.488 1.774 ( -3.553 -3.553 -0.000) 5.025 1.774 ( 3.553 3.553 0.000) 5.025 1.900 ( -0.747 -0.747 -0.000) 1.057 1.900 ( 0.747 0.747 -0.000) 1.057 2.028 ( -0.259 -0.259 0.000) 0.367 2.028 ( 0.259 0.259 -0.000) 0.367 2.251 ( -0.412 -0.412 0.000) 0.582 2.251 ( 0.412 0.412 0.000) 0.582 2.286 ( -6.915 -6.915 -0.000) 9.779 2.286 ( 6.915 6.915 0.000) 9.779 2.426 ( -7.102 -7.102 0.000) 10.044 2.426 ( 7.102 7.102 -0.000) 10.044 2.536 ( -0.204 -0.204 -0.000) 0.289 2.536 ( 0.204 0.204 0.000) 0.289 2.586 ( -1.902 -1.902 0.000) 2.690 2.586 ( 1.902 1.902 0.000) 2.690 2.646 ( -1.974 -1.974 0.000) 2.792 2.646 ( 1.974 1.974 0.000) 2.792 2.699 ( -2.150 -2.150 -0.000) 3.040 2.699 ( 2.150 2.150 0.000) 3.040 2.755 ( -1.399 -1.399 0.000) 1.978 2.755 ( 1.399 1.399 0.000) 1.978 2.803 ( -1.461 -1.461 -0.000) 2.067 2.803 ( 1.461 1.461 0.000) 2.067 2.936 ( -2.553 -2.553 0.000) 3.610 2.936 ( 2.553 2.553 0.000) 3.610 2.992 ( -4.702 -4.702 -0.000) 6.649 2.992 ( 4.702 4.702 0.000) 6.649 3.023 ( -0.371 -0.371 0.000) 0.524 3.023 ( 0.371 0.371 0.000) 0.524 3.069 ( -0.313 -0.313 0.000) 0.443 3.069 ( 0.313 0.313 0.000) 0.443 3.110 ( -1.324 -1.324 0.000) 1.872 3.110 ( 1.324 1.324 0.000) 1.872 3.169 ( -0.788 -0.788 0.000) 1.114 3.169 ( 0.788 0.788 0.000) 1.114 3.213 ( -0.096 -0.096 0.000) 0.136 3.213 ( 0.096 0.096 0.000) 0.136 3.292 ( -1.018 -1.018 0.000) 1.440 3.292 ( 1.018 1.018 -0.000) 1.440 3.331 ( -3.336 -3.336 0.000) 4.718 3.331 ( 3.336 3.336 0.000) 4.718 3.464 ( -1.557 -1.557 -0.000) 2.202 3.464 ( 1.557 1.557 0.000) 2.202 3.490 ( -1.028 -1.028 0.000) 1.454 3.490 ( 1.028 1.028 0.000) 1.454 3.584 ( -1.030 -1.030 0.000) 1.457 3.584 ( 1.030 1.030 0.000) 1.457 3.644 ( -1.591 -1.591 0.000) 2.250 3.644 ( 1.591 1.591 -0.000) 2.250 3.761 ( -0.574 -0.574 0.000) 0.812 3.761 ( 0.574 0.574 0.000) 0.812 3.774 ( -1.020 -1.020 -0.000) 1.442 3.774 ( 1.020 1.020 -0.000) 1.442 3.817 ( -0.719 -0.719 0.000) 1.016 3.817 ( 0.719 0.719 0.000) 1.016 3.827 ( -0.572 -0.572 0.000) 0.809 3.827 ( 0.572 0.572 0.000) 0.809 3.861 ( -0.060 -0.060 0.000) 0.085 3.861 ( 0.060 0.060 0.000) 0.085 3.908 ( -0.583 -0.583 -0.000) 0.824 3.908 ( 0.583 0.583 0.000) 0.824 3.983 ( -2.442 -2.442 0.000) 3.453 3.983 ( 2.442 2.442 0.000) 3.453 4.164 ( -2.600 -2.600 0.000) 3.677 4.164 ( 2.600 2.600 0.000) 3.677 4.222 ( -1.086 -1.086 0.000) 1.536 4.222 ( 1.086 1.086 -0.000) 1.536 4.313 ( -1.019 -1.019 0.000) 1.442 4.313 ( 1.019 1.019 -0.000) 1.442 4.480 ( -0.748 -0.748 0.000) 1.057 4.480 ( 0.748 0.748 0.000) 1.057 4.545 ( -1.919 -1.919 0.000) 2.713 4.545 ( 1.919 1.919 0.000) 2.713 4.574 ( -0.400 -0.400 0.000) 0.565 4.574 ( 0.400 0.400 0.000) 0.565 4.594 ( -1.022 -1.022 0.000) 1.445 4.594 ( 1.022 1.022 -0.000) 1.445 4.639 ( -1.308 -1.308 0.000) 1.850 4.639 ( 1.308 1.308 0.000) 1.850 5.006 ( -0.968 -0.968 -0.000) 1.370 5.006 ( 0.968 0.968 -0.000) 1.370 5.012 ( -1.171 -1.171 0.000) 1.656 5.012 ( 1.171 1.171 0.000) 1.656 5.085 ( -3.037 -3.037 0.000) 4.294 5.085 ( 3.037 3.037 0.000) 4.294 5.092 ( -3.046 -3.046 -0.000) 4.308 5.092 ( 3.046 3.046 0.000) 4.308 5.193 ( -0.364 -0.364 0.000) 0.515 5.193 ( 0.364 0.364 0.000) 0.515 5.218 ( -0.725 -0.725 0.000) 1.025 5.218 ( 0.725 0.725 -0.000) 1.025 5.276 ( -0.222 -0.222 -0.000) 0.315 5.276 ( 0.222 0.222 0.000) 0.315 5.302 ( -1.702 -1.702 -0.000) 2.408 5.302 ( 1.702 1.702 0.000) 2.408 5.328 ( -1.717 -1.717 0.000) 2.428 5.328 ( 1.717 1.717 0.000) 2.428 5.422 ( -0.108 -0.108 0.000) 0.153 5.422 ( 0.108 0.108 0.000) 0.153 5.497 ( -3.213 -3.213 0.000) 4.544 5.497 ( 3.213 3.213 0.000) 4.544 5.541 ( -0.154 -0.154 0.000) 0.218 5.541 ( 0.154 0.154 0.000) 0.218 5.626 ( -0.037 -0.037 0.000) 0.052 5.626 ( 0.037 0.037 0.000) 0.052 5.673 ( -0.860 -0.860 0.000) 1.216 5.673 ( 0.860 0.860 0.000) 1.216 5.765 ( -0.702 -0.702 0.000) 0.992 5.765 ( 0.702 0.702 0.000) 0.992 5.802 ( -1.441 -1.441 0.000) 2.037 5.802 ( 1.441 1.441 0.000) 2.037 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -18.956 0.000 -0.000) 18.956 0.399 ( -20.516 0.000 -0.000) 20.516 0.735 ( -37.260 0.000 -0.000) 37.260 1.477 ( 1.201 -0.000 0.000) 1.201 1.520 ( -3.116 0.000 -0.000) 3.116 1.557 ( -0.333 0.000 -0.000) 0.333 1.609 ( -5.001 0.000 -0.000) 5.001 1.877 ( 0.743 -0.000 0.000) 0.743 1.887 ( 5.722 -0.000 0.000) 5.722 1.924 ( 3.604 -0.000 0.000) 3.604 1.974 ( 0.836 -0.000 0.000) 0.836 2.003 ( 4.421 -0.000 0.000) 4.421 2.053 ( -1.291 0.000 -0.000) 1.291 2.158 ( -4.010 0.000 -0.000) 4.010 2.166 ( 3.320 -0.000 0.000) 3.320 2.260 ( 2.749 -0.000 0.000) 2.749 2.269 ( -0.668 0.000 -0.000) 0.668 2.275 ( 2.496 -0.000 0.000) 2.496 2.296 ( -0.565 0.000 -0.000) 0.565 2.323 ( -1.185 0.000 -0.000) 1.185 2.375 ( -0.868 0.000 -0.000) 0.868 2.390 ( -4.393 0.000 -0.000) 4.393 2.426 ( -2.108 0.000 -0.000) 2.108 2.468 ( -2.088 0.000 -0.000) 2.088 2.489 ( -5.136 0.000 -0.000) 5.136 2.560 ( -0.333 0.000 -0.000) 0.333 2.578 ( -2.394 0.000 -0.000) 2.394 2.593 ( -2.973 0.000 -0.000) 2.973 2.646 ( -7.155 0.000 -0.000) 7.155 2.718 ( 3.870 -0.000 0.000) 3.870 2.758 ( 0.483 -0.000 0.000) 0.483 2.776 ( 0.378 -0.000 0.000) 0.378 2.841 ( -1.729 0.000 -0.000) 1.729 2.868 ( -0.304 0.000 -0.000) 0.304 2.880 ( -0.072 0.000 -0.000) 0.072 2.953 ( -0.269 0.000 -0.000) 0.269 2.955 ( -1.231 0.000 -0.000) 1.231 2.989 ( -1.372 0.000 -0.000) 1.372 3.030 ( -0.626 0.000 -0.000) 0.626 3.057 ( -2.908 0.000 -0.000) 2.908 3.072 ( 1.297 -0.000 0.000) 1.297 3.156 ( 0.581 -0.000 0.000) 0.581 3.188 ( 0.910 -0.000 0.000) 0.910 3.205 ( 4.759 -0.000 0.000) 4.759 3.277 ( -1.800 0.000 -0.000) 1.800 3.288 ( -1.088 0.000 -0.000) 1.088 3.313 ( 2.976 -0.000 0.000) 2.976 3.332 ( -2.022 0.000 -0.000) 2.022 3.387 ( 2.517 -0.000 0.000) 2.517 3.427 ( 3.797 -0.000 0.000) 3.797 3.443 ( -1.332 0.000 -0.000) 1.332 3.473 ( 0.900 -0.000 0.000) 0.900 3.536 ( -1.532 0.000 -0.000) 1.532 3.550 ( -1.458 0.000 -0.000) 1.458 3.580 ( 0.308 -0.000 0.000) 0.308 3.679 ( 6.424 -0.000 0.000) 6.424 3.729 ( -0.371 0.000 -0.000) 0.371 3.764 ( 1.892 -0.000 0.000) 1.892 3.809 ( 0.716 -0.000 0.000) 0.716 3.820 ( 0.570 -0.000 0.000) 0.570 3.885 ( 3.346 -0.000 0.000) 3.346 3.957 ( 3.351 -0.000 0.000) 3.351 3.960 ( 5.616 -0.000 0.000) 5.616 4.006 ( 0.540 -0.000 0.000) 0.540 4.036 ( 2.895 -0.000 0.000) 2.895 4.095 ( 4.455 -0.000 0.000) 4.455 4.100 ( 5.363 -0.000 0.000) 5.363 4.180 ( -0.381 0.000 -0.000) 0.381 4.183 ( -0.583 0.000 -0.000) 0.583 4.210 ( 3.910 -0.000 0.000) 3.910 4.228 ( 4.130 -0.000 0.000) 4.130 4.250 ( 1.416 -0.000 0.000) 1.416 4.311 ( -0.016 0.000 -0.000) 0.016 4.336 ( 2.145 -0.000 0.000) 2.145 4.369 ( -2.249 0.000 -0.000) 2.249 4.374 ( 4.349 -0.000 0.000) 4.349 4.410 ( 1.608 -0.000 0.000) 1.608 4.434 ( 2.233 -0.000 0.000) 2.233 4.450 ( 3.507 -0.000 0.000) 3.507 4.458 ( -0.516 0.000 -0.000) 0.516 4.517 ( 2.224 -0.000 0.000) 2.224 4.556 ( -1.026 0.000 -0.000) 1.026 4.563 ( 1.416 -0.000 0.000) 1.416 4.582 ( 1.855 -0.000 0.000) 1.855 4.595 ( -0.079 0.000 -0.000) 0.079 4.656 ( -0.388 0.000 -0.000) 0.388 4.684 ( -0.925 0.000 -0.000) 0.925 4.702 ( 3.558 -0.000 0.000) 3.558 4.767 ( -4.968 0.000 -0.000) 4.968 4.768 ( -3.576 0.000 -0.000) 3.576 4.793 ( -6.074 0.000 -0.000) 6.074 4.853 ( -4.655 0.000 -0.000) 4.655 4.901 ( -0.830 0.000 -0.000) 0.830 4.947 ( -3.098 0.000 -0.000) 3.098 4.978 ( 1.275 -0.000 0.000) 1.275 5.015 ( -2.345 0.000 -0.000) 2.345 5.028 ( -1.169 0.000 -0.000) 1.169 5.079 ( -1.443 0.000 -0.000) 1.443 5.119 ( -0.691 0.000 -0.000) 0.691 5.143 ( -1.494 0.000 -0.000) 1.494 5.188 ( -0.910 0.000 -0.000) 0.910 5.240 ( -2.465 0.000 -0.000) 2.465 5.254 ( -0.925 0.000 -0.000) 0.925 5.273 ( -3.663 0.000 -0.000) 3.663 5.306 ( 0.037 -0.000 0.000) 0.037 5.365 ( -0.004 0.000 -0.000) 0.004 5.400 ( 1.790 -0.000 0.000) 1.790 5.424 ( 0.984 -0.000 0.000) 0.984 5.449 ( -1.339 0.000 -0.000) 1.339 5.471 ( -3.387 0.000 -0.000) 3.387 5.507 ( 2.267 -0.000 0.000) 2.267 5.561 ( -2.351 0.000 -0.000) 2.351 5.586 ( -1.359 0.000 -0.000) 1.359 5.597 ( 1.676 -0.000 0.000) 1.676 5.607 ( 0.599 -0.000 0.000) 0.599 5.631 ( -1.521 0.000 -0.000) 1.521 5.698 ( -0.239 0.000 -0.000) 0.239 5.833 ( 0.731 -0.000 0.000) 0.731 5.996 ( 3.824 -0.000 0.000) 3.824 6.073 ( 2.835 -0.000 0.000) 2.835 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 13.899 -0.000 9.806) 17.010 0.919 ( 15.681 -0.000 11.102) 19.213 1.293 ( 1.605 0.000 -9.255) 9.393 1.390 ( 3.694 -0.000 -9.170) 9.886 1.505 ( 2.453 -0.000 -0.078) 2.455 1.544 ( -3.614 0.000 -3.766) 5.220 1.632 ( 10.803 -0.000 7.994) 13.439 1.819 ( -4.106 0.000 3.224) 5.221 1.886 ( 1.917 -0.000 2.081) 2.829 1.905 ( -0.402 -0.000 4.750) 4.767 1.955 ( -1.568 0.000 3.172) 3.538 2.055 ( -0.264 -0.000 3.687) 3.697 2.127 ( 0.965 -0.000 0.102) 0.971 2.132 ( -2.058 0.000 -1.376) 2.475 2.162 ( 0.754 0.000 -2.475) 2.587 2.204 ( 0.553 -0.000 0.087) 0.559 2.241 ( -0.582 0.000 -2.973) 3.030 2.289 ( 2.337 -0.000 1.804) 2.952 2.324 ( 1.263 -0.000 0.276) 1.293 2.352 ( 2.141 -0.000 2.303) 3.144 2.427 ( 1.534 0.000 -4.318) 4.583 2.456 ( 1.811 -0.000 0.169) 1.818 2.476 ( -0.748 0.000 -0.194) 0.773 2.493 ( 6.745 -0.000 -6.402) 9.299 2.522 ( 2.650 -0.000 -0.422) 2.683 2.541 ( -0.691 0.000 -1.372) 1.536 2.584 ( 2.434 -0.000 -2.073) 3.197 2.623 ( 1.656 -0.000 -1.517) 2.246 2.653 ( 0.487 0.000 -2.619) 2.664 2.667 ( 2.073 0.000 -7.911) 8.178 2.714 ( 2.813 -0.000 0.743) 2.910 2.754 ( 1.868 -0.000 -0.947) 2.094 2.801 ( 1.381 -0.000 -1.558) 2.082 2.842 ( 3.243 -0.000 -3.690) 4.913 2.930 ( -0.401 0.000 -1.307) 1.367 2.955 ( 2.400 -0.000 2.697) 3.610 2.980 ( -2.498 0.000 2.233) 3.350 3.000 ( -3.287 0.000 -0.032) 3.287 3.041 ( 0.168 0.000 -2.685) 2.690 3.070 ( -0.965 0.000 1.304) 1.622 3.082 ( -1.855 0.000 3.515) 3.975 3.109 ( -2.753 0.000 0.468) 2.792 3.160 ( 0.022 -0.000 0.425) 0.426 3.196 ( -1.538 0.000 -0.573) 1.641 3.221 ( -0.444 0.000 -1.943) 1.993 3.273 ( -3.472 0.000 -0.344) 3.489 3.291 ( -1.046 0.000 0.061) 1.048 3.351 ( -3.419 0.000 0.202) 3.425 3.378 ( 2.663 -0.000 0.006) 2.663 3.398 ( -1.995 0.000 1.701) 2.622 3.449 ( -0.311 -0.000 1.827) 1.853 3.482 ( 0.486 -0.000 1.018) 1.128 3.540 ( 0.129 0.000 -1.606) 1.611 3.561 ( -0.102 0.000 -1.354) 1.358 3.597 ( 0.055 -0.000 1.150) 1.151 3.656 ( 0.770 -0.000 3.555) 3.637 3.709 ( -3.056 0.000 0.337) 3.075 3.730 ( -0.936 0.000 -0.161) 0.950 3.768 ( -3.592 0.000 -0.358) 3.610 3.790 ( -0.755 0.000 -0.092) 0.761 3.801 ( -4.685 0.000 0.988) 4.788 3.844 ( -5.465 0.000 0.620) 5.500 3.888 ( -3.903 0.000 -0.505) 3.936 3.961 ( -4.486 0.000 0.558) 4.520 3.973 ( -2.385 0.000 1.848) 3.017 4.026 ( -0.804 0.000 -0.244) 0.840 4.066 ( -1.990 0.000 0.306) 2.013 4.120 ( -3.372 0.000 -0.419) 3.398 4.159 ( -1.384 0.000 2.077) 2.496 4.191 ( 1.139 -0.000 -2.598) 2.837 4.214 ( -1.202 0.000 0.199) 1.219 4.238 ( -3.485 0.000 -0.605) 3.537 4.253 ( 0.556 -0.000 1.703) 1.791 4.323 ( -0.784 0.000 0.439) 0.898 4.360 ( 0.588 -0.000 0.872) 1.052 4.379 ( -1.632 0.000 -2.450) 2.944 4.381 ( -0.971 0.000 0.429) 1.062 4.410 ( -0.474 0.000 -1.376) 1.456 4.418 ( 2.601 -0.000 -1.000) 2.787 4.466 ( 1.157 -0.000 -0.115) 1.163 4.481 ( -0.363 0.000 0.498) 0.617 4.498 ( -0.341 0.000 -0.923) 0.984 4.534 ( 0.137 0.000 -1.050) 1.059 4.553 ( -0.943 0.000 -1.125) 1.468 4.592 ( -1.239 0.000 -2.138) 2.471 4.599 ( 0.496 -0.000 1.434) 1.517 4.677 ( -0.471 0.000 0.099) 0.481 4.719 ( -0.322 -0.000 1.392) 1.429 4.781 ( 0.305 0.000 -4.823) 4.833 4.809 ( 0.138 -0.000 0.249) 0.285 4.844 ( 1.920 -0.000 1.390) 2.370 4.946 ( 5.266 -0.000 -0.688) 5.311 4.968 ( 1.563 -0.000 0.795) 1.753 4.994 ( 1.991 -0.000 1.797) 2.682 5.013 ( 3.944 -0.000 -2.103) 4.469 5.038 ( 2.372 -0.000 -0.062) 2.373 5.072 ( -0.274 0.000 -2.902) 2.915 5.108 ( 2.225 -0.000 -1.724) 2.815 5.127 ( 0.239 0.000 -0.678) 0.719 5.146 ( 2.664 -0.000 3.428) 4.341 5.206 ( -0.574 0.000 0.532) 0.783 5.241 ( 0.308 0.000 -0.939) 0.988 5.287 ( -2.304 0.000 1.242) 2.617 5.318 ( -0.326 -0.000 1.899) 1.927 5.339 ( -1.660 0.000 0.767) 1.829 5.346 ( 0.261 0.000 -1.576) 1.598 5.395 ( -1.023 0.000 1.897) 2.155 5.403 ( -0.791 0.000 -0.020) 0.792 5.448 ( -2.053 0.000 0.147) 2.059 5.488 ( 1.953 -0.000 1.119) 2.251 5.537 ( 1.456 -0.000 -2.773) 3.133 5.562 ( 1.063 -0.000 -0.185) 1.079 5.603 ( 1.844 -0.000 0.934) 2.067 5.629 ( 0.590 -0.000 1.683) 1.783 5.641 ( 2.882 -0.000 0.820) 2.996 5.680 ( 0.781 -0.000 0.255) 0.822 5.716 ( 2.164 -0.000 0.539) 2.230 5.815 ( 3.055 -0.000 -1.418) 3.368 5.893 ( -6.774 0.000 -0.354) 6.783 5.984 ( -4.435 0.000 -1.310) 4.625 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -0.000 11.686 -0.000) 11.686 1.192 ( 0.000 6.407 0.000) 6.407 1.305 ( 0.000 4.148 0.000) 4.148 1.391 ( 0.000 4.677 0.000) 4.677 1.501 ( 0.000 7.380 0.000) 7.380 1.564 ( 0.000 2.092 0.000) 2.092 1.770 ( 0.000 0.280 0.000) 0.280 1.866 ( 0.000 -0.349 -0.000) 0.349 1.879 ( -0.000 -1.885 0.000) 1.885 1.938 ( 0.000 1.185 -0.000) 1.185 2.015 ( 0.000 -3.323 0.000) 3.323 2.020 ( -0.000 -1.966 0.000) 1.966 2.066 ( 0.000 1.342 0.000) 1.342 2.089 ( 0.000 -2.134 0.000) 2.134 2.159 ( 0.000 -2.179 0.000) 2.179 2.212 ( 0.000 -1.277 0.000) 1.277 2.224 ( 0.000 0.341 -0.000) 0.341 2.300 ( 0.000 -1.460 0.000) 1.460 2.340 ( 0.000 2.455 0.000) 2.455 2.425 ( -1.264 1.084 -2.270) 2.815 2.425 ( 1.264 1.238 2.270) 2.878 2.470 ( 0.000 2.681 0.000) 2.681 2.500 ( 0.000 2.754 0.000) 2.754 2.511 ( 0.000 0.521 0.000) 0.521 2.590 ( 0.000 0.260 0.000) 0.260 2.612 ( 0.000 3.896 -0.000) 3.896 2.636 ( -0.000 2.763 0.000) 2.763 2.637 ( 0.000 1.537 -0.000) 1.537 2.666 ( 0.000 1.516 0.000) 1.516 2.752 ( -0.000 2.037 0.000) 2.037 2.772 ( 0.000 -0.210 -0.000) 0.210 2.792 ( 0.000 2.742 -0.000) 2.742 2.836 ( 0.000 3.502 0.000) 3.502 2.839 ( 0.000 3.566 0.000) 3.566 2.932 ( 0.000 -0.087 0.000) 0.087 2.954 ( 0.000 -0.104 -0.000) 0.104 2.984 ( 0.000 0.770 0.000) 0.770 2.994 ( -0.000 0.082 0.000) 0.082 3.026 ( 0.000 0.911 -0.000) 0.911 3.028 ( -0.000 -1.005 0.000) 1.005 3.099 ( 0.000 -0.210 0.000) 0.210 3.116 ( 0.000 -0.316 0.000) 0.316 3.158 ( 0.000 -0.357 0.000) 0.357 3.213 ( 0.000 0.946 0.000) 0.946 3.217 ( -0.000 1.450 -0.000) 1.450 3.224 ( 0.000 0.605 0.000) 0.605 3.267 ( 0.000 1.036 0.000) 1.036 3.295 ( 0.000 -0.677 0.000) 0.677 3.377 ( 0.000 0.295 0.000) 0.295 3.417 ( 0.000 -1.163 0.000) 1.163 3.438 ( 0.000 -0.495 0.000) 0.495 3.459 ( 0.000 -2.215 0.000) 2.215 3.533 ( -0.000 -0.698 0.000) 0.698 3.539 ( 0.000 -1.086 -0.000) 1.086 3.623 ( -0.000 0.643 0.000) 0.643 3.641 ( 0.000 -3.590 0.000) 3.590 3.657 ( 0.000 0.001 0.000) 0.001 3.723 ( 0.000 0.985 -0.000) 0.985 3.724 ( -0.000 0.560 0.000) 0.560 3.771 ( 0.000 -0.267 0.000) 0.267 3.791 ( 0.000 1.458 0.000) 1.458 3.801 ( 0.000 0.995 0.000) 0.995 3.867 ( -0.000 1.031 0.000) 1.031 3.893 ( 0.000 -0.974 0.000) 0.974 3.929 ( 0.000 -2.380 -0.000) 2.380 3.959 ( 0.000 -5.416 0.000) 5.416 4.019 ( 0.000 -8.139 0.000) 8.139 4.022 ( -0.000 -2.979 0.000) 2.979 4.057 ( 0.000 -7.528 0.000) 7.528 4.120 ( 0.000 -5.871 0.000) 5.871 4.133 ( 0.000 -5.224 0.000) 5.224 4.156 ( -0.000 -5.358 -0.000) 5.358 4.214 ( 0.000 -7.108 0.000) 7.108 4.225 ( 0.000 -5.438 0.000) 5.438 4.292 ( 0.000 -3.847 0.000) 3.847 4.303 ( 0.000 -5.907 0.000) 5.907 4.353 ( 0.000 -1.958 0.000) 1.958 4.413 ( 0.000 0.441 0.000) 0.441 4.421 ( 0.000 -0.362 -0.000) 0.362 4.437 ( -0.000 -1.231 -0.000) 1.231 4.492 ( 0.000 0.876 0.000) 0.876 4.493 ( 0.000 1.801 -0.000) 1.801 4.525 ( 0.000 0.038 0.000) 0.038 4.584 ( 0.000 -0.035 0.000) 0.035 4.591 ( 0.000 0.155 -0.000) 0.155 4.624 ( 0.000 2.742 -0.000) 2.742 4.696 ( 0.000 -1.222 -0.000) 1.222 4.722 ( 0.000 0.084 0.000) 0.084 4.853 ( 0.000 3.284 0.000) 3.284 4.864 ( 0.000 6.462 0.000) 6.462 4.915 ( 0.000 4.651 0.000) 4.651 4.985 ( 0.000 0.679 -0.000) 0.679 5.026 ( 0.000 1.943 0.000) 1.943 5.045 ( 0.000 1.121 0.000) 1.121 5.050 ( -0.000 2.335 -0.000) 2.335 5.078 ( 0.000 1.248 0.000) 1.248 5.132 ( 0.000 1.789 -0.000) 1.789 5.140 ( -0.000 2.726 0.000) 2.726 5.164 ( -0.000 -0.742 0.000) 0.742 5.183 ( 0.000 3.135 0.000) 3.135 5.218 ( 0.000 2.125 0.000) 2.125 5.218 ( -0.000 1.087 -0.000) 1.087 5.289 ( -0.000 1.425 0.000) 1.425 5.297 ( 0.000 0.266 0.000) 0.266 5.347 ( 0.000 1.960 0.000) 1.960 5.370 ( -0.000 1.764 0.000) 1.764 5.391 ( 0.000 0.998 0.000) 0.998 5.393 ( 0.000 0.335 0.000) 0.335 5.436 ( 0.000 0.099 -0.000) 0.099 5.521 ( 0.000 -0.091 0.000) 0.091 5.552 ( 0.000 0.530 0.000) 0.530 5.579 ( -0.000 0.481 0.000) 0.481 5.608 ( 0.000 0.526 -0.000) 0.526 5.634 ( 0.000 -1.639 0.000) 1.639 5.677 ( 0.000 -0.587 0.000) 0.587 5.704 ( 0.000 -1.572 0.000) 1.572 5.743 ( 0.000 -0.794 0.000) 0.794 5.767 ( -0.000 0.321 0.000) 0.321 5.861 ( 0.000 -2.617 0.000) 2.617 5.872 ( -0.000 -2.579 -0.000) 2.579 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 9.792 16.240 0.000) 18.964 0.892 ( 13.565 14.812 0.000) 20.085 1.409 ( 5.665 3.260 0.000) 6.536 1.499 ( 2.884 8.042 -0.000) 8.544 1.591 ( 8.916 3.079 0.000) 9.433 1.654 ( 5.323 2.663 0.000) 5.953 1.686 ( 2.387 -4.218 0.000) 4.846 1.770 ( -0.589 0.626 -0.000) 0.859 1.837 ( -0.036 -1.059 0.000) 1.059 1.866 ( -0.819 1.684 -0.000) 1.873 1.918 ( 0.983 0.327 0.000) 1.036 1.965 ( -2.032 0.682 -0.000) 2.144 2.090 ( -2.993 -2.934 -0.000) 4.191 2.123 ( -6.255 -2.502 -0.000) 6.737 2.155 ( -0.982 0.417 -0.000) 1.067 2.187 ( -3.474 -0.459 -0.000) 3.504 2.251 ( -1.390 2.301 -0.000) 2.688 2.269 ( 0.092 3.573 -0.000) 3.574 2.306 ( 0.229 0.992 -0.000) 1.018 2.325 ( 1.551 0.927 0.000) 1.807 2.435 ( 1.525 3.351 0.000) 3.682 2.449 ( 2.198 0.382 0.000) 2.231 2.532 ( 2.432 1.862 0.000) 3.063 2.554 ( 2.664 3.070 0.000) 4.065 2.575 ( 0.911 3.155 -0.000) 3.284 2.598 ( 2.749 0.632 0.000) 2.820 2.640 ( 3.431 -2.096 0.000) 4.021 2.687 ( 0.739 0.647 0.000) 0.982 2.710 ( 4.494 0.075 0.000) 4.495 2.722 ( 3.269 0.655 0.000) 3.333 2.766 ( 0.565 0.020 0.000) 0.565 2.789 ( -2.595 -1.308 -0.000) 2.906 2.853 ( 0.904 2.363 0.000) 2.530 2.908 ( 0.341 2.530 -0.000) 2.553 2.923 ( 0.496 3.534 -0.000) 3.569 2.953 ( 2.185 -3.294 0.000) 3.953 2.980 ( -1.667 0.250 -0.000) 1.685 2.994 ( 2.778 0.247 0.000) 2.789 3.032 ( -0.177 0.982 -0.000) 0.998 3.056 ( -0.378 0.675 -0.000) 0.774 3.098 ( 2.090 -3.408 0.000) 3.998 3.106 ( 1.114 -5.886 0.000) 5.991 3.163 ( 1.203 0.654 0.000) 1.370 3.189 ( -1.227 1.170 -0.000) 1.695 3.251 ( -0.405 -1.276 0.000) 1.339 3.265 ( -0.818 -1.120 -0.000) 1.387 3.291 ( 0.413 0.548 0.000) 0.686 3.305 ( 0.664 -4.206 0.000) 4.258 3.342 ( -3.100 -0.077 -0.000) 3.101 3.394 ( -1.772 1.603 -0.000) 2.390 3.427 ( 0.127 0.156 0.000) 0.201 3.466 ( -0.072 -0.344 0.000) 0.352 3.541 ( -1.639 0.010 -0.000) 1.639 3.560 ( -0.614 -3.819 0.000) 3.868 3.603 ( 1.449 1.267 0.000) 1.925 3.630 ( 1.553 3.808 0.000) 4.113 3.679 ( -2.633 -3.121 -0.000) 4.083 3.728 ( -0.091 -2.040 0.000) 2.042 3.771 ( -0.040 -1.951 0.000) 1.951 3.792 ( -0.069 -4.314 0.000) 4.315 3.828 ( 2.439 -2.395 0.000) 3.418 3.837 ( -0.686 -4.359 0.000) 4.413 3.897 ( 0.076 -2.491 0.000) 2.492 3.932 ( -1.315 -5.542 0.000) 5.696 3.955 ( -5.079 -0.703 -0.000) 5.128 3.982 ( -1.302 -1.948 -0.000) 2.343 4.005 ( -5.420 0.295 -0.000) 5.428 4.059 ( -7.141 -3.291 -0.000) 7.862 4.081 ( -3.580 -2.970 -0.000) 4.652 4.098 ( -5.306 -3.425 -0.000) 6.316 4.166 ( -8.077 -2.028 -0.000) 8.328 4.182 ( -6.264 0.169 -0.000) 6.266 4.223 ( -5.495 -1.257 -0.000) 5.636 4.230 ( -5.322 0.233 -0.000) 5.327 4.267 ( -2.381 -1.430 -0.000) 2.778 4.298 ( -3.290 -1.266 -0.000) 3.526 4.382 ( -4.331 0.325 -0.000) 4.343 4.413 ( 0.503 -1.207 0.000) 1.308 4.425 ( 1.107 0.659 0.000) 1.288 4.454 ( -0.965 0.606 -0.000) 1.140 4.478 ( -0.497 1.518 -0.000) 1.598 4.524 ( -0.096 -1.373 0.000) 1.376 4.565 ( -2.197 -2.715 -0.000) 3.492 4.573 ( -0.064 -0.934 0.000) 0.936 4.612 ( 3.528 -2.193 0.000) 4.154 4.654 ( -0.290 -0.152 -0.000) 0.327 4.680 ( 0.694 -0.714 0.000) 0.996 4.734 ( 5.340 1.988 0.000) 5.698 4.818 ( -0.430 1.093 -0.000) 1.175 4.872 ( 3.676 2.523 0.000) 4.459 4.892 ( 2.020 3.480 0.000) 4.024 4.935 ( 0.872 1.039 0.000) 1.356 4.975 ( 1.313 3.059 0.000) 3.329 5.015 ( 5.385 -0.556 0.000) 5.413 5.051 ( 2.062 5.811 -0.000) 6.166 5.076 ( 1.018 1.831 0.000) 2.095 5.117 ( 2.724 0.814 0.000) 2.843 5.136 ( 0.020 0.679 -0.000) 0.679 5.155 ( 4.095 1.881 0.000) 4.506 5.166 ( 2.650 1.555 0.000) 3.072 5.214 ( 2.042 -2.249 0.000) 3.038 5.249 ( 0.090 -1.247 0.000) 1.250 5.295 ( 1.484 -1.549 0.000) 2.145 5.324 ( 2.564 1.828 0.000) 3.149 5.340 ( -1.502 -3.281 -0.000) 3.609 5.353 ( 0.703 2.358 -0.000) 2.460 5.393 ( -0.032 0.347 -0.000) 0.348 5.410 ( 0.006 -1.716 0.000) 1.716 5.438 ( 1.834 -0.589 0.000) 1.926 5.478 ( 0.349 2.783 -0.000) 2.805 5.562 ( -1.082 -1.347 -0.000) 1.728 5.572 ( 0.306 2.364 -0.000) 2.384 5.589 ( 0.476 0.420 0.000) 0.634 5.619 ( 0.731 1.012 0.000) 1.248 5.650 ( 1.783 3.037 0.000) 3.522 5.673 ( 0.124 1.993 -0.000) 1.997 5.698 ( -1.284 0.403 -0.000) 1.346 5.804 ( -2.437 0.584 -0.000) 2.506 5.875 ( -2.168 -4.961 -0.000) 5.414 5.958 ( -3.503 -4.025 -0.000) 5.336 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -11.510 11.510 -6.404) 17.492 1.216 ( -11.692 11.692 -4.959) 17.263 1.469 ( -4.411 4.411 4.252) 7.550 1.523 ( -3.604 3.604 3.285) 6.064 1.623 ( 0.284 -0.284 3.848) 3.869 1.645 ( 0.052 -0.052 6.218) 6.218 1.749 ( -1.167 1.167 5.159) 5.417 1.761 ( 0.070 -0.070 1.984) 1.987 1.820 ( 1.857 -1.857 -2.207) 3.431 1.932 ( -1.329 1.329 -4.623) 4.990 1.955 ( 0.773 -0.773 -4.391) 4.525 2.015 ( 6.483 -6.483 -3.208) 9.714 2.029 ( -3.679 3.679 -2.642) 5.835 2.113 ( 1.790 -1.790 -0.618) 2.606 2.114 ( -1.006 1.006 -6.382) 6.539 2.219 ( -0.486 0.486 -4.028) 4.087 2.229 ( -0.342 0.342 1.738) 1.804 2.236 ( -1.929 1.929 -1.566) 3.145 2.360 ( -3.003 3.003 -2.440) 4.898 2.424 ( -3.932 3.932 -1.307) 5.713 2.451 ( 0.056 -0.056 2.774) 2.775 2.528 ( -2.552 2.552 0.103) 3.611 2.534 ( 0.149 -0.149 0.603) 0.638 2.547 ( -2.173 2.173 5.425) 6.235 2.600 ( -1.450 1.450 1.210) 2.381 2.621 ( -2.009 2.009 2.438) 3.744 2.654 ( -1.313 1.313 2.396) 3.031 2.656 ( -2.357 2.357 1.751) 3.765 2.722 ( -2.025 2.025 3.912) 4.848 2.728 ( 1.013 -1.013 0.491) 1.514 2.778 ( -2.949 2.949 -0.902) 4.267 2.786 ( -3.986 3.986 6.419) 8.543 2.880 ( -0.577 0.577 -2.091) 2.244 2.895 ( -1.418 1.418 -0.113) 2.009 2.932 ( -2.553 2.553 -0.579) 3.656 2.982 ( -0.553 0.553 0.578) 0.973 3.011 ( -2.148 2.148 0.831) 3.149 3.015 ( -0.963 0.963 0.617) 1.495 3.035 ( 0.407 -0.407 -0.150) 0.594 3.056 ( 0.298 -0.298 0.139) 0.444 3.086 ( 0.900 -0.900 0.775) 1.490 3.096 ( 1.168 -1.168 0.523) 1.733 3.170 ( 1.563 -1.563 0.386) 2.243 3.184 ( 1.813 -1.813 0.298) 2.581 3.235 ( -0.143 0.143 -0.755) 0.781 3.240 ( 0.231 -0.231 -0.190) 0.378 3.310 ( 0.244 -0.244 -0.136) 0.371 3.318 ( 0.028 -0.028 -1.071) 1.072 3.371 ( -1.150 1.150 -1.818) 2.440 3.390 ( 1.502 -1.502 -3.360) 3.975 3.415 ( 0.866 -0.866 1.560) 1.983 3.444 ( -0.297 0.297 1.163) 1.236 3.514 ( 0.529 -0.529 -0.491) 0.895 3.538 ( 1.726 -1.726 -0.432) 2.479 3.585 ( 2.893 -2.893 -0.220) 4.098 3.636 ( 0.563 -0.563 1.740) 1.914 3.682 ( -1.588 1.588 -1.163) 2.529 3.719 ( 2.391 -2.391 -0.781) 3.470 3.763 ( 2.728 -2.728 0.367) 3.876 3.779 ( 1.798 -1.798 -0.431) 2.579 3.817 ( 3.476 -3.476 -0.337) 4.928 3.830 ( 1.192 -1.192 -1.756) 2.434 3.865 ( 1.029 -1.029 -0.173) 1.466 3.868 ( 1.800 -1.800 0.426) 2.582 3.898 ( 2.910 -2.910 -0.518) 4.148 3.908 ( 4.418 -4.418 0.706) 6.288 3.962 ( 2.907 -2.907 -1.141) 4.267 3.965 ( 2.415 -2.415 -0.630) 3.473 3.994 ( 4.450 -4.450 -0.006) 6.294 4.007 ( 4.997 -4.997 -0.420) 7.080 4.026 ( 4.537 -4.537 -0.584) 6.442 4.057 ( 2.638 -2.638 2.184) 4.323 4.153 ( 1.304 -1.304 -3.388) 3.857 4.199 ( 1.140 -1.140 2.368) 2.865 4.202 ( 2.407 -2.407 0.850) 3.509 4.258 ( 1.678 -1.678 -0.965) 2.561 4.375 ( 0.335 -0.335 2.382) 2.428 4.386 ( 0.218 -0.218 -2.119) 2.142 4.419 ( 0.631 -0.631 -0.647) 1.102 4.439 ( 0.439 -0.439 3.220) 3.279 4.488 ( -1.963 1.963 -0.835) 2.899 4.504 ( -1.424 1.424 -2.444) 3.167 4.538 ( -1.371 1.371 -0.418) 1.984 4.597 ( 1.244 -1.244 0.954) 2.001 4.609 ( 0.724 -0.724 -0.763) 1.277 4.653 ( 0.535 -0.535 2.548) 2.658 4.671 ( 1.127 -1.127 0.070) 1.595 4.691 ( 1.006 -1.006 3.497) 3.776 4.900 ( -3.362 3.362 -2.487) 5.365 4.923 ( -2.797 2.797 -0.697) 4.016 4.946 ( -2.194 2.194 -0.942) 3.242 5.011 ( -2.165 2.165 0.570) 3.115 5.022 ( -3.069 3.069 -1.934) 4.752 5.057 ( -2.083 2.083 3.383) 4.485 5.079 ( -0.818 0.818 0.563) 1.287 5.110 ( -2.991 2.991 1.753) 4.579 5.118 ( -1.057 1.057 3.002) 3.353 5.132 ( -1.824 1.824 0.908) 2.735 5.205 ( 0.215 -0.215 -1.591) 1.620 5.221 ( -1.728 1.728 -0.596) 2.515 5.254 ( -0.253 0.253 -1.088) 1.145 5.263 ( -0.334 0.334 0.242) 0.532 5.303 ( 0.575 -0.575 -0.938) 1.242 5.308 ( 0.189 -0.189 -0.242) 0.360 5.361 ( 0.402 -0.402 -0.274) 0.631 5.370 ( 0.647 -0.647 0.114) 0.922 5.408 ( -0.916 0.916 -1.649) 2.097 5.417 ( 0.022 -0.022 0.105) 0.110 5.464 ( 0.433 -0.433 -0.557) 0.828 5.514 ( -1.466 1.466 -1.102) 2.348 5.539 ( 0.451 -0.451 -0.144) 0.654 5.565 ( -0.008 0.008 2.592) 2.592 5.614 ( -1.186 1.186 -1.361) 2.160 5.620 ( 0.262 -0.262 0.029) 0.371 5.665 ( -0.555 0.555 0.132) 0.797 5.679 ( 1.221 -1.221 -0.381) 1.769 5.725 ( -1.975 1.975 -1.562) 3.200 5.771 ( -0.637 0.637 0.226) 0.928 5.822 ( 2.742 -2.742 0.062) 3.878 5.869 ( 3.084 -3.084 2.077) 4.831 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 10.449 9.107 0.000) 13.861 1.371 ( 10.163 8.619 0.000) 13.326 1.437 ( 7.984 -6.815 0.000) 10.497 1.529 ( 4.067 -1.444 0.000) 4.316 1.604 ( 5.790 -7.284 0.000) 9.305 1.621 ( 7.047 -8.723 0.000) 11.214 1.778 ( -3.720 -3.252 -0.000) 4.941 1.803 ( -3.187 1.695 -0.000) 3.610 1.838 ( -6.553 -6.673 -0.000) 9.353 1.898 ( -5.994 0.510 -0.000) 6.015 1.936 ( -2.857 5.625 -0.000) 6.309 1.967 ( -5.021 4.463 -0.000) 6.717 2.030 ( 0.381 2.209 -0.000) 2.242 2.067 ( -3.443 1.378 -0.000) 3.709 2.154 ( 4.493 6.113 0.000) 7.586 2.230 ( 1.975 0.050 0.000) 1.976 2.244 ( 4.387 3.910 0.000) 5.876 2.301 ( 0.658 5.384 -0.000) 5.424 2.395 ( -1.717 1.289 -0.000) 2.147 2.466 ( 3.504 -3.514 0.000) 4.963 2.490 ( 4.573 2.009 0.000) 4.995 2.518 ( 1.246 -0.155 0.000) 1.256 2.541 ( 0.132 -3.848 0.000) 3.851 2.583 ( 3.814 -2.472 0.000) 4.545 2.588 ( 0.389 -2.325 0.000) 2.357 2.651 ( 1.187 0.486 0.000) 1.283 2.662 ( 2.087 -2.411 0.000) 3.189 2.705 ( 2.659 -2.212 0.000) 3.458 2.711 ( 2.395 -5.083 0.000) 5.619 2.747 ( 1.844 -1.999 0.000) 2.719 2.762 ( 3.149 1.387 0.000) 3.440 2.853 ( 0.771 1.750 0.000) 1.913 2.875 ( -1.235 1.026 -0.000) 1.606 2.913 ( 1.755 3.436 0.000) 3.859 2.951 ( 0.877 -5.923 0.000) 5.988 2.966 ( 5.212 -2.718 0.000) 5.878 3.002 ( 1.635 -0.712 0.000) 1.783 3.023 ( 1.539 0.798 0.000) 1.733 3.042 ( 1.715 -0.454 0.000) 1.774 3.075 ( 1.137 -0.557 0.000) 1.266 3.089 ( 2.099 -0.680 0.000) 2.207 3.101 ( 1.428 0.537 0.000) 1.526 3.149 ( -2.561 -2.648 -0.000) 3.683 3.169 ( -3.528 -0.233 -0.000) 3.535 3.228 ( -0.500 1.440 -0.000) 1.524 3.247 ( 0.611 0.204 0.000) 0.644 3.280 ( -0.238 1.019 -0.000) 1.047 3.323 ( 0.187 2.265 -0.000) 2.273 3.344 ( -1.870 3.591 -0.000) 4.049 3.405 ( -0.491 -1.458 0.000) 1.538 3.421 ( 0.022 -0.089 0.000) 0.091 3.456 ( 0.925 -1.452 0.000) 1.722 3.492 ( -2.826 1.019 -0.000) 3.004 3.539 ( -0.389 3.508 -0.000) 3.530 3.544 ( -3.163 -2.734 -0.000) 4.181 3.650 ( -1.295 -2.036 -0.000) 2.413 3.684 ( -1.362 2.308 -0.000) 2.680 3.696 ( -0.031 -0.468 0.000) 0.469 3.720 ( -2.464 1.052 -0.000) 2.679 3.743 ( -0.172 -0.992 0.000) 1.007 3.790 ( 0.687 1.395 0.000) 1.555 3.820 ( -4.783 0.309 -0.000) 4.793 3.827 ( -0.539 -0.250 -0.000) 0.595 3.844 ( -3.627 0.302 -0.000) 3.639 3.875 ( -2.580 0.845 -0.000) 2.715 3.886 ( -4.106 -0.305 -0.000) 4.117 3.909 ( -4.723 -0.318 -0.000) 4.734 3.912 ( -3.307 0.103 -0.000) 3.308 3.954 ( -4.947 0.365 -0.000) 4.960 3.971 ( -4.987 0.632 -0.000) 5.027 3.991 ( -7.111 1.203 -0.000) 7.212 4.045 ( -4.212 -2.478 -0.000) 4.887 4.118 ( 1.132 1.734 0.000) 2.071 4.205 ( -1.521 -1.667 -0.000) 2.257 4.221 ( -1.940 0.993 -0.000) 2.180 4.239 ( -0.606 -0.537 -0.000) 0.810 4.315 ( -1.560 0.942 -0.000) 1.823 4.348 ( -2.375 -0.881 -0.000) 2.533 4.468 ( 1.030 -0.035 0.000) 1.031 4.489 ( 0.458 -0.977 0.000) 1.078 4.512 ( 1.007 1.348 0.000) 1.683 4.532 ( 2.612 1.652 0.000) 3.091 4.548 ( 1.291 0.508 0.000) 1.387 4.570 ( -0.382 0.126 -0.000) 0.403 4.578 ( 0.372 -0.937 0.000) 1.008 4.625 ( -1.491 -1.372 -0.000) 2.026 4.653 ( -1.270 -1.368 -0.000) 1.866 4.699 ( -3.916 -2.179 -0.000) 4.482 4.952 ( 3.500 2.333 0.000) 4.206 4.967 ( 3.150 1.847 0.000) 3.651 4.998 ( 4.233 -0.043 0.000) 4.233 4.999 ( 4.055 -0.507 0.000) 4.087 5.017 ( 0.559 -0.074 0.000) 0.563 5.053 ( 0.531 -0.043 0.000) 0.532 5.109 ( 0.556 -2.392 0.000) 2.456 5.115 ( 0.627 -3.992 0.000) 4.041 5.160 ( 3.416 -1.785 0.000) 3.854 5.169 ( 1.979 -0.438 0.000) 2.027 5.203 ( 0.328 2.146 -0.000) 2.171 5.235 ( -0.381 0.082 -0.000) 0.390 5.245 ( 2.146 0.252 0.000) 2.161 5.273 ( 3.166 2.312 0.000) 3.920 5.282 ( -0.907 -0.500 -0.000) 1.035 5.295 ( 0.172 2.477 -0.000) 2.483 5.356 ( -1.130 -1.118 -0.000) 1.590 5.366 ( -2.307 -0.006 -0.000) 2.307 5.413 ( 1.602 -0.245 0.000) 1.621 5.420 ( 1.023 0.748 0.000) 1.267 5.456 ( 0.723 0.753 0.000) 1.044 5.517 ( 0.175 -0.400 0.000) 0.436 5.540 ( -0.169 1.247 -0.000) 1.258 5.579 ( -3.045 -1.782 -0.000) 3.528 5.613 ( 1.308 -0.310 0.000) 1.344 5.623 ( 0.373 1.082 -0.000) 1.145 5.663 ( -0.062 0.052 -0.000) 0.081 5.684 ( -0.656 -0.127 -0.000) 0.669 5.748 ( 1.020 2.088 0.000) 2.324 5.781 ( 0.845 -0.372 0.000) 0.923 5.792 ( -2.563 0.479 -0.000) 2.607 5.835 ( -1.999 -2.482 -0.000) 3.187 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 11.165 -11.165 12.973) 20.435 0.739 ( 12.228 -12.228 11.769) 20.917 1.234 ( 15.315 -15.315 20.410) 29.761 1.287 ( 4.291 -4.291 -13.936) 15.199 1.327 ( 7.899 -7.899 -10.709) 15.475 1.673 ( -2.094 2.094 1.800) 3.466 1.756 ( 0.452 -0.452 1.422) 1.559 1.797 ( -3.928 3.928 -3.826) 6.745 1.810 ( -2.670 2.670 -2.223) 4.381 1.933 ( -3.314 3.314 4.470) 6.476 2.005 ( 1.466 -1.466 3.537) 4.099 2.057 ( 4.279 -4.279 0.369) 6.062 2.077 ( -1.689 1.689 4.324) 4.940 2.138 ( -1.875 1.875 0.017) 2.652 2.147 ( 1.016 -1.016 -0.953) 1.724 2.216 ( -1.948 1.948 -0.320) 2.773 2.257 ( -0.886 0.886 0.310) 1.291 2.264 ( -0.566 0.566 -2.093) 2.241 2.295 ( -1.143 1.143 1.131) 1.973 2.350 ( 0.244 -0.244 2.560) 2.583 2.362 ( 4.266 -4.266 -5.063) 7.875 2.404 ( 3.890 -3.890 -7.573) 9.361 2.448 ( 0.662 -0.662 0.047) 0.937 2.480 ( 2.508 -2.508 1.279) 3.770 2.514 ( 2.680 -2.680 0.093) 3.791 2.533 ( 2.096 -2.096 -9.468) 9.921 2.572 ( 0.886 -0.886 -0.845) 1.512 2.594 ( 3.198 -3.198 -2.946) 5.398 2.642 ( 1.747 -1.747 -4.085) 4.774 2.647 ( 0.153 -0.153 -2.243) 2.254 2.730 ( 1.105 -1.105 -1.739) 2.338 2.732 ( 1.446 -1.446 -4.718) 5.142 2.778 ( 2.924 -2.924 -2.032) 4.608 2.788 ( 2.798 -2.798 -0.653) 4.011 2.915 ( 0.798 -0.798 -0.276) 1.162 2.944 ( -2.153 2.153 2.858) 4.176 2.965 ( 1.355 -1.355 -1.683) 2.551 3.021 ( 0.658 -0.658 1.413) 1.692 3.050 ( -0.045 0.045 0.299) 0.306 3.067 ( -0.831 0.831 1.261) 1.724 3.158 ( -0.669 0.669 1.913) 2.133 3.167 ( -0.126 0.126 0.246) 0.303 3.202 ( -2.010 2.010 -0.413) 2.872 3.204 ( -0.870 0.870 0.051) 1.232 3.235 ( 0.189 -0.189 0.249) 0.365 3.275 ( 0.691 -0.691 0.984) 1.386 3.306 ( -1.280 1.280 -0.645) 1.921 3.334 ( -0.505 0.505 -1.335) 1.514 3.401 ( -1.187 1.187 1.568) 2.297 3.428 ( -1.748 1.748 3.226) 4.065 3.432 ( -0.428 0.428 -0.080) 0.610 3.488 ( -1.521 1.521 -0.359) 2.181 3.529 ( -0.454 0.454 -0.390) 0.751 3.558 ( 0.642 -0.642 -0.302) 0.956 3.613 ( 0.356 -0.356 2.503) 2.553 3.663 ( -2.060 2.060 0.363) 2.936 3.729 ( -1.708 1.708 0.951) 2.595 3.731 ( 0.262 -0.262 0.332) 0.497 3.798 ( -0.226 0.226 -0.372) 0.491 3.823 ( 0.509 -0.509 -1.106) 1.319 3.900 ( -1.224 1.224 0.161) 1.738 3.929 ( -2.203 2.203 -1.853) 3.624 3.966 ( -1.876 1.876 2.116) 3.394 3.979 ( -2.114 2.114 1.618) 3.400 4.017 ( -3.685 3.685 0.165) 5.213 4.023 ( -3.400 3.400 0.611) 4.846 4.071 ( -4.375 4.375 -0.267) 6.193 4.105 ( -3.224 3.224 -0.927) 4.653 4.180 ( -2.888 2.888 0.850) 4.171 4.188 ( -3.963 3.963 0.366) 5.616 4.203 ( -3.514 3.514 0.833) 5.039 4.227 ( -4.082 4.082 1.136) 5.883 4.268 ( -3.369 3.369 0.618) 4.804 4.289 ( -3.257 3.257 0.983) 4.710 4.304 ( -0.822 0.822 0.517) 1.272 4.320 ( -4.154 4.154 0.237) 5.880 4.407 ( -0.745 0.745 -1.152) 1.561 4.408 ( 0.962 -0.962 -0.727) 1.543 4.430 ( -1.915 1.915 -0.275) 2.722 4.447 ( -1.575 1.575 -1.626) 2.757 4.466 ( -0.802 0.802 -2.010) 2.308 4.475 ( -0.324 0.324 -0.046) 0.460 4.531 ( -1.138 1.138 -1.158) 1.983 4.607 ( 1.111 -1.111 -1.048) 1.889 4.629 ( 0.203 -0.203 -0.604) 0.668 4.629 ( 1.823 -1.823 -3.918) 4.691 4.689 ( 1.128 -1.128 0.154) 1.603 4.702 ( -0.664 0.664 0.887) 1.292 4.795 ( 2.273 -2.273 -0.696) 3.288 4.801 ( 3.782 -3.782 -0.293) 5.357 4.864 ( 2.019 -2.019 3.622) 4.612 4.876 ( 3.722 -3.722 -1.071) 5.372 4.946 ( 2.010 -2.010 1.031) 3.024 4.949 ( 0.644 -0.644 0.296) 0.957 4.983 ( 1.993 -1.993 -1.987) 3.448 5.054 ( 2.102 -2.102 -2.807) 4.089 5.057 ( 0.878 -0.878 -1.412) 1.880 5.083 ( 1.992 -1.992 -2.399) 3.701 5.130 ( 2.081 -2.081 1.392) 3.255 5.139 ( 1.681 -1.681 1.840) 3.006 5.221 ( 1.425 -1.425 0.311) 2.038 5.258 ( 2.089 -2.089 -0.961) 3.107 5.259 ( 1.862 -1.862 -0.743) 2.735 5.309 ( -1.015 1.015 0.192) 1.448 5.339 ( 2.913 -2.913 2.392) 4.764 5.392 ( -0.075 0.075 -0.458) 0.470 5.409 ( 0.110 -0.110 0.961) 0.973 5.410 ( -1.105 1.105 -0.681) 1.705 5.459 ( 0.255 -0.255 1.644) 1.683 5.471 ( 0.282 -0.282 1.350) 1.407 5.537 ( 0.143 -0.143 -0.715) 0.743 5.538 ( 1.401 -1.401 -1.491) 2.479 5.600 ( 0.687 -0.687 1.434) 1.733 5.627 ( 0.037 -0.037 1.068) 1.069 5.638 ( -0.048 0.048 1.605) 1.606 5.652 ( 1.331 -1.331 1.814) 2.614 5.682 ( 0.363 -0.363 -1.138) 1.249 5.766 ( 0.668 -0.668 -3.851) 3.965 5.965 ( -3.771 3.771 0.552) 5.361 6.018 ( -4.242 4.242 -1.332) 6.144 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -17.084 0.000 -0.000) 17.084 0.784 ( -19.471 0.000 -0.000) 19.471 1.352 ( -11.659 0.000 -0.000) 11.659 1.468 ( -13.657 0.000 -0.000) 13.657 1.494 ( 5.136 -0.000 0.000) 5.136 1.600 ( -0.531 0.000 -0.000) 0.531 1.661 ( 4.179 -0.000 0.000) 4.179 1.778 ( 3.504 -0.000 0.000) 3.504 1.830 ( 0.383 -0.000 0.000) 0.383 1.878 ( -0.189 0.000 -0.000) 0.189 1.908 ( 1.071 -0.000 0.000) 1.071 1.986 ( -1.417 0.000 -0.000) 1.417 2.120 ( -1.443 0.000 -0.000) 1.443 2.158 ( -1.441 0.000 -0.000) 1.441 2.200 ( -0.001 0.000 -0.000) 0.001 2.209 ( 2.007 -0.000 0.000) 2.007 2.251 ( 2.499 -0.000 0.000) 2.499 2.279 ( -4.597 0.000 -0.000) 4.597 2.298 ( -1.370 0.000 -0.000) 1.370 2.339 ( -0.551 0.000 -0.000) 0.551 2.421 ( -2.243 0.000 -0.000) 2.243 2.464 ( -1.009 0.000 -0.000) 1.009 2.486 ( -4.653 0.000 -0.000) 4.653 2.533 ( -3.552 0.000 -0.000) 3.552 2.543 ( 0.336 -0.000 0.000) 0.336 2.574 ( -1.669 0.000 -0.000) 1.669 2.599 ( 0.400 -0.000 0.000) 0.400 2.637 ( 1.113 -0.000 0.000) 1.113 2.684 ( -2.864 0.000 -0.000) 2.864 2.697 ( 1.809 -0.000 0.000) 1.809 2.764 ( 1.190 -0.000 0.000) 1.190 2.798 ( -1.500 0.000 -0.000) 1.500 2.873 ( 1.595 -0.000 0.000) 1.595 2.882 ( -4.900 0.000 -0.000) 4.900 2.925 ( -2.013 0.000 -0.000) 2.013 2.936 ( -1.249 0.000 -0.000) 1.249 2.951 ( 3.054 -0.000 0.000) 3.054 3.003 ( 2.336 -0.000 0.000) 2.336 3.037 ( -3.310 0.000 -0.000) 3.310 3.058 ( -0.319 0.000 -0.000) 0.319 3.083 ( 5.006 -0.000 0.000) 5.006 3.096 ( 5.398 -0.000 0.000) 5.398 3.139 ( -3.242 0.000 -0.000) 3.242 3.202 ( -0.478 0.000 -0.000) 0.478 3.263 ( 1.446 -0.000 0.000) 1.446 3.270 ( -0.325 0.000 -0.000) 0.325 3.284 ( 7.022 -0.000 0.000) 7.022 3.291 ( 2.395 -0.000 0.000) 2.395 3.394 ( -2.072 0.000 -0.000) 2.072 3.411 ( -2.304 0.000 -0.000) 2.304 3.421 ( 1.910 -0.000 0.000) 1.910 3.461 ( -0.496 0.000 -0.000) 0.496 3.563 ( 1.257 -0.000 0.000) 1.257 3.572 ( 0.783 -0.000 0.000) 0.783 3.575 ( 1.053 -0.000 0.000) 1.053 3.616 ( -5.011 0.000 -0.000) 5.011 3.706 ( 4.491 -0.000 0.000) 4.491 3.733 ( 1.126 -0.000 0.000) 1.126 3.774 ( 3.727 -0.000 0.000) 3.727 3.790 ( 4.431 -0.000 0.000) 4.431 3.792 ( 0.826 -0.000 0.000) 0.826 3.838 ( 4.520 -0.000 0.000) 4.520 3.884 ( 3.347 -0.000 0.000) 3.347 3.944 ( 5.133 -0.000 0.000) 5.133 3.991 ( 2.082 -0.000 0.000) 2.082 4.037 ( 0.526 -0.000 0.000) 0.526 4.037 ( 1.657 -0.000 0.000) 1.657 4.120 ( 2.639 -0.000 0.000) 2.639 4.139 ( 3.252 -0.000 0.000) 3.252 4.192 ( 0.360 -0.000 0.000) 0.360 4.201 ( -0.197 0.000 -0.000) 0.197 4.252 ( -0.340 0.000 -0.000) 0.340 4.259 ( 4.028 -0.000 0.000) 4.028 4.305 ( -0.408 0.000 -0.000) 0.408 4.369 ( 1.579 -0.000 0.000) 1.579 4.376 ( -1.534 0.000 -0.000) 1.534 4.395 ( -0.870 0.000 -0.000) 0.870 4.405 ( 2.290 -0.000 0.000) 2.290 4.450 ( -3.174 0.000 -0.000) 3.174 4.462 ( 0.034 -0.000 0.000) 0.034 4.483 ( 1.055 -0.000 0.000) 1.055 4.531 ( 1.922 -0.000 0.000) 1.922 4.551 ( 0.975 -0.000 0.000) 0.975 4.580 ( -0.816 0.000 -0.000) 0.816 4.590 ( 0.169 -0.000 0.000) 0.169 4.619 ( 3.772 -0.000 0.000) 3.772 4.668 ( -0.469 0.000 -0.000) 0.469 4.688 ( 0.936 -0.000 0.000) 0.936 4.802 ( 0.256 -0.000 0.000) 0.256 4.834 ( -2.371 0.000 -0.000) 2.371 4.877 ( -3.057 0.000 -0.000) 3.057 4.925 ( 0.064 -0.000 0.000) 0.064 4.951 ( -4.346 0.000 -0.000) 4.346 4.954 ( -0.772 0.000 -0.000) 0.772 5.044 ( -6.288 0.000 -0.000) 6.288 5.053 ( -0.580 0.000 -0.000) 0.580 5.084 ( -4.530 0.000 -0.000) 4.530 5.098 ( -0.723 0.000 -0.000) 0.723 5.126 ( 0.172 -0.000 0.000) 0.172 5.161 ( 0.031 -0.000 0.000) 0.031 5.183 ( 1.038 -0.000 0.000) 1.038 5.263 ( 0.101 -0.000 0.000) 0.101 5.272 ( 3.442 -0.000 0.000) 3.442 5.278 ( -0.667 0.000 -0.000) 0.667 5.344 ( -3.089 0.000 -0.000) 3.089 5.361 ( 2.163 -0.000 0.000) 2.163 5.372 ( -0.253 0.000 -0.000) 0.253 5.405 ( 1.605 -0.000 0.000) 1.605 5.443 ( 2.352 -0.000 0.000) 2.352 5.471 ( -2.233 0.000 -0.000) 2.233 5.566 ( -0.116 0.000 -0.000) 0.116 5.580 ( -4.487 0.000 -0.000) 4.487 5.587 ( 0.213 -0.000 0.000) 0.213 5.611 ( -1.834 0.000 -0.000) 1.834 5.625 ( -2.174 0.000 -0.000) 2.174 5.673 ( -1.768 0.000 -0.000) 1.768 5.712 ( -1.312 0.000 -0.000) 1.312 5.833 ( -1.499 0.000 -0.000) 1.499 5.898 ( 6.124 -0.000 0.000) 6.124 5.998 ( 4.749 -0.000 0.000) 4.749 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 11.828 -0.000 16.288) 20.129 0.621 ( 14.708 -0.000 16.057) 21.775 1.068 ( 23.219 -0.000 30.119) 38.030 1.229 ( 3.408 0.000 -16.168) 16.524 1.269 ( 6.786 -0.000 -15.936) 17.320 1.659 ( -7.551 0.000 1.646) 7.728 1.773 ( -2.924 0.000 4.809) 5.628 1.832 ( -1.986 0.000 -3.384) 3.924 1.884 ( -2.786 0.000 0.689) 2.870 1.925 ( 2.603 -0.000 -1.151) 2.846 1.963 ( -1.805 -0.000 4.726) 5.059 2.053 ( 5.338 -0.000 0.916) 5.416 2.090 ( -1.861 0.000 3.867) 4.291 2.138 ( 0.941 -0.000 -2.388) 2.567 2.168 ( -2.271 0.000 -0.961) 2.466 2.203 ( -0.795 0.000 -3.533) 3.621 2.254 ( -1.819 0.000 0.035) 1.819 2.289 ( 1.758 -0.000 -3.384) 3.814 2.305 ( 2.252 -0.000 -2.336) 3.245 2.327 ( 2.018 -0.000 -1.409) 2.461 2.362 ( 0.434 0.000 -4.963) 4.982 2.386 ( 1.547 -0.000 -1.143) 1.923 2.422 ( 1.929 -0.000 -0.022) 1.929 2.456 ( 2.013 -0.000 0.864) 2.191 2.491 ( 1.589 -0.000 0.355) 1.628 2.511 ( 3.359 -0.000 -4.796) 5.855 2.530 ( 2.733 -0.000 -0.619) 2.802 2.583 ( 2.938 -0.000 -3.516) 4.582 2.629 ( -0.288 0.000 -0.161) 0.330 2.638 ( 1.009 0.000 -3.120) 3.279 2.699 ( -0.181 0.000 -0.594) 0.621 2.721 ( 1.410 0.000 -4.430) 4.649 2.755 ( 2.659 -0.000 -4.033) 4.830 2.765 ( 3.473 -0.000 -3.770) 5.125 2.903 ( 0.151 -0.000 -0.370) 0.400 2.963 ( 2.137 -0.000 -2.227) 3.087 2.981 ( -1.248 0.000 2.820) 3.084 3.004 ( 0.225 -0.000 1.842) 1.856 3.037 ( -0.625 0.000 0.897) 1.093 3.078 ( 0.994 -0.000 0.541) 1.132 3.145 ( -2.789 0.000 2.951) 4.060 3.181 ( -1.131 0.000 0.828) 1.402 3.195 ( -2.732 0.000 0.983) 2.903 3.217 ( -0.330 0.000 -0.511) 0.609 3.253 ( 1.171 -0.000 -1.535) 1.931 3.276 ( -1.112 0.000 0.318) 1.157 3.311 ( -0.981 0.000 -0.781) 1.254 3.332 ( 1.793 -0.000 -1.626) 2.421 3.417 ( -0.810 0.000 1.741) 1.921 3.420 ( -3.447 0.000 1.951) 3.961 3.477 ( -2.418 0.000 1.008) 2.619 3.497 ( -1.198 0.000 2.006) 2.336 3.529 ( 1.101 -0.000 -0.351) 1.156 3.553 ( 0.639 -0.000 0.994) 1.182 3.607 ( -0.567 -0.000 2.640) 2.700 3.689 ( -4.091 0.000 -0.127) 4.093 3.729 ( 0.379 -0.000 0.446) 0.585 3.752 ( -1.357 0.000 -0.741) 1.546 3.799 ( -0.075 0.000 -0.859) 0.862 3.805 ( -0.044 0.000 -1.019) 1.020 3.889 ( -3.271 0.000 0.414) 3.297 3.954 ( -1.214 0.000 -1.546) 1.965 3.974 ( -3.079 0.000 1.299) 3.342 3.994 ( -0.735 0.000 1.254) 1.453 4.037 ( -4.994 0.000 0.097) 4.995 4.096 ( -6.443 0.000 -0.114) 6.444 4.116 ( -2.595 0.000 1.039) 2.795 4.170 ( -0.607 0.000 -1.182) 1.328 4.205 ( -2.886 0.000 0.799) 2.995 4.217 ( -0.499 -0.000 2.156) 2.213 4.241 ( -0.700 0.000 1.247) 1.430 4.260 ( -6.281 0.000 1.839) 6.545 4.289 ( -1.569 0.000 -0.454) 1.633 4.339 ( 0.207 -0.000 0.206) 0.292 4.349 ( 0.278 0.000 -0.871) 0.914 4.389 ( -1.677 0.000 -0.810) 1.863 4.400 ( -0.728 0.000 -0.615) 0.953 4.429 ( -1.752 0.000 -0.745) 1.904 4.451 ( -3.458 0.000 -0.842) 3.559 4.475 ( -3.235 0.000 -1.208) 3.453 4.484 ( 0.709 -0.000 1.309) 1.488 4.507 ( -1.539 0.000 -1.382) 2.068 4.537 ( -0.653 0.000 -2.734) 2.811 4.579 ( -1.398 0.000 -0.394) 1.453 4.596 ( -0.555 0.000 0.663) 0.864 4.609 ( -0.642 0.000 -1.869) 1.976 4.670 ( 1.717 -0.000 -1.771) 2.467 4.717 ( 1.058 -0.000 -2.449) 2.668 4.738 ( 5.055 -0.000 -2.420) 5.604 4.776 ( 5.796 -0.000 1.218) 5.923 4.811 ( -1.070 0.000 2.411) 2.638 4.856 ( 2.503 -0.000 1.530) 2.934 4.929 ( 1.329 -0.000 1.278) 1.844 4.947 ( 1.842 -0.000 0.293) 1.865 4.986 ( 2.882 -0.000 -0.240) 2.892 4.997 ( -1.066 0.000 -1.632) 1.949 5.037 ( 3.069 -0.000 -1.147) 3.276 5.083 ( 0.916 0.000 -3.489) 3.608 5.108 ( 1.209 -0.000 1.273) 1.756 5.115 ( 0.873 -0.000 0.313) 0.927 5.200 ( 1.491 -0.000 1.919) 2.430 5.222 ( 1.475 -0.000 -1.346) 1.997 5.245 ( 3.587 -0.000 -0.479) 3.618 5.300 ( 3.035 -0.000 1.903) 3.582 5.330 ( 0.036 0.000 -0.507) 0.508 5.384 ( -1.000 0.000 0.266) 1.035 5.406 ( -0.732 0.000 0.108) 0.740 5.413 ( -0.492 0.000 -0.141) 0.512 5.463 ( 1.110 -0.000 0.614) 1.269 5.486 ( 2.606 -0.000 1.037) 2.805 5.502 ( -1.211 0.000 -0.360) 1.263 5.536 ( -0.174 0.000 -1.758) 1.767 5.589 ( 1.078 -0.000 1.855) 2.145 5.618 ( -0.689 0.000 1.315) 1.484 5.632 ( -0.640 0.000 1.489) 1.621 5.650 ( 1.780 -0.000 1.350) 2.234 5.683 ( 0.832 -0.000 -1.350) 1.586 5.761 ( 3.750 -0.000 -4.234) 5.656 6.004 ( -4.320 0.000 0.871) 4.407 6.070 ( -4.678 0.000 -1.250) 4.842 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -0.000 9.500 0.000) 9.500 1.386 ( -0.000 11.678 -0.000) 11.678 1.416 ( 0.000 6.831 0.000) 6.831 1.509 ( 0.000 6.691 0.000) 6.691 1.617 ( 0.000 3.334 0.000) 3.334 1.643 ( 0.000 6.371 0.000) 6.371 1.762 ( 0.000 -1.498 0.000) 1.498 1.827 ( 0.000 -3.150 -0.000) 3.150 1.834 ( -0.000 -3.334 0.000) 3.334 1.888 ( 0.000 -5.588 -0.000) 5.588 1.897 ( -0.000 -7.227 0.000) 7.227 1.933 ( -0.000 -5.721 0.000) 5.721 2.090 ( 0.000 -1.308 0.000) 1.308 2.090 ( -0.000 -0.976 -0.000) 0.976 2.154 ( 0.000 3.895 -0.000) 3.895 2.219 ( 0.000 2.824 0.000) 2.824 2.229 ( 0.000 1.468 -0.000) 1.468 2.328 ( 0.000 3.754 0.000) 3.754 2.401 ( 0.000 -3.511 0.000) 3.511 2.406 ( -0.000 4.363 -0.000) 4.363 2.510 ( -0.000 2.472 -0.000) 2.472 2.514 ( 0.000 4.029 0.000) 4.029 2.541 ( 0.000 3.436 0.000) 3.436 2.555 ( 0.000 1.470 0.000) 1.470 2.603 ( 0.000 0.900 -0.000) 0.900 2.656 ( 0.000 1.723 0.000) 1.723 2.672 ( -0.000 -1.018 0.000) 1.018 2.675 ( 0.000 0.832 -0.000) 0.832 2.728 ( 0.000 3.903 -0.000) 3.903 2.730 ( -0.000 0.358 0.000) 0.358 2.824 ( 0.000 4.988 0.000) 4.988 2.827 ( 0.000 0.239 -0.000) 0.239 2.887 ( 0.000 -0.745 0.000) 0.745 2.911 ( 0.000 3.091 0.000) 3.091 2.943 ( 0.000 1.735 -0.000) 1.735 2.978 ( 0.000 3.504 0.000) 3.504 3.003 ( 0.000 1.656 0.000) 1.656 3.015 ( 0.000 1.220 -0.000) 1.220 3.053 ( 0.000 2.513 0.000) 2.513 3.068 ( 0.000 2.484 -0.000) 2.484 3.099 ( 0.000 0.802 0.000) 0.802 3.105 ( -0.000 -0.659 0.000) 0.659 3.130 ( 0.000 -1.296 0.000) 1.296 3.168 ( -0.000 -3.745 0.000) 3.745 3.233 ( 0.000 0.450 0.000) 0.450 3.237 ( 0.000 0.308 0.000) 0.308 3.293 ( 0.000 0.512 -0.000) 0.512 3.305 ( -0.000 0.036 0.000) 0.036 3.370 ( 0.000 -3.133 0.000) 3.133 3.387 ( 0.000 -0.061 -0.000) 0.061 3.436 ( 0.000 0.386 0.000) 0.386 3.442 ( -0.000 0.785 -0.000) 0.785 3.496 ( 0.000 -2.885 -0.000) 2.885 3.517 ( 0.000 -1.316 0.000) 1.316 3.570 ( 0.000 -2.899 0.000) 2.899 3.614 ( 0.000 -0.182 -0.000) 0.182 3.672 ( 0.000 -3.475 0.000) 3.475 3.716 ( 0.000 0.038 0.000) 0.038 3.734 ( 0.000 -1.049 0.000) 1.049 3.752 ( -0.000 -0.176 0.000) 0.176 3.765 ( 0.000 -2.326 -0.000) 2.326 3.822 ( 0.000 -1.056 0.000) 1.056 3.843 ( -0.000 -1.868 -0.000) 1.868 3.846 ( 0.000 -3.785 0.000) 3.785 3.866 ( 0.000 -2.784 -0.000) 2.784 3.872 ( -0.000 -2.731 0.000) 2.731 3.913 ( 0.000 -3.676 0.000) 3.676 3.946 ( -0.000 -2.636 -0.000) 2.636 3.948 ( 0.000 -4.385 0.000) 4.385 3.964 ( 0.000 -7.632 0.000) 7.632 4.000 ( 0.000 -6.101 0.000) 6.101 4.042 ( 0.000 -3.967 0.000) 3.967 4.150 ( 0.000 -1.565 0.000) 1.565 4.160 ( 0.000 0.110 0.000) 0.110 4.213 ( 0.000 -3.273 0.000) 3.273 4.233 ( 0.000 -1.648 0.000) 1.648 4.362 ( 0.000 1.443 0.000) 1.443 4.402 ( 0.000 -1.085 -0.000) 1.085 4.404 ( 0.000 -0.639 0.000) 0.639 4.434 ( 0.000 -1.050 -0.000) 1.050 4.520 ( 0.000 1.633 0.000) 1.633 4.523 ( 0.000 1.240 -0.000) 1.240 4.548 ( 0.000 2.220 0.000) 2.220 4.587 ( -1.141 0.303 -0.560) 1.306 4.587 ( 1.141 0.305 0.560) 1.307 4.643 ( 0.000 -0.696 -0.000) 0.696 4.659 ( 0.000 -2.198 0.000) 2.198 4.683 ( 0.000 -3.107 0.000) 3.107 4.931 ( 0.000 4.023 0.000) 4.023 4.958 ( 0.000 3.141 0.000) 3.141 4.985 ( 0.000 3.168 0.000) 3.168 5.016 ( 0.000 1.726 0.000) 1.726 5.069 ( 0.000 2.905 0.000) 2.905 5.075 ( 0.000 0.960 -0.000) 0.960 5.083 ( 0.000 -0.801 0.000) 0.801 5.116 ( 0.000 2.669 0.000) 2.669 5.165 ( -0.000 1.287 0.000) 1.287 5.171 ( 0.000 1.220 -0.000) 1.220 5.180 ( -0.000 2.607 0.000) 2.607 5.223 ( 0.000 -0.140 0.000) 0.140 5.257 ( 0.000 3.012 -0.000) 3.012 5.260 ( -0.000 1.905 0.000) 1.905 5.286 ( 0.000 -1.123 0.000) 1.123 5.302 ( 0.000 -0.156 0.000) 0.156 5.360 ( 0.000 -0.724 0.000) 0.724 5.368 ( -0.000 -2.295 0.000) 2.295 5.411 ( 0.000 0.706 0.000) 0.706 5.420 ( 0.000 0.895 -0.000) 0.895 5.451 ( 0.000 1.687 0.000) 1.687 5.515 ( 0.000 0.053 0.000) 0.053 5.552 ( 0.000 -0.379 0.000) 0.379 5.570 ( 0.000 -1.979 -0.000) 1.979 5.615 ( 0.000 0.255 0.000) 0.255 5.629 ( 0.000 1.175 0.000) 1.175 5.663 ( 0.000 -0.446 0.000) 0.446 5.673 ( 0.000 -1.183 0.000) 1.183 5.750 ( 0.000 1.284 0.000) 1.284 5.777 ( 0.000 0.649 -0.000) 0.649 5.811 ( 0.000 -1.999 0.000) 1.999 5.822 ( -0.000 -2.275 -0.000) 2.275 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 11.156 9.103 0.000) 14.399 1.201 ( 6.315 15.675 0.000) 16.899 1.290 ( 5.773 -9.329 0.000) 10.970 1.446 ( 4.857 -5.934 0.000) 7.668 1.480 ( 5.516 -12.063 0.000) 13.265 1.528 ( 2.783 -7.403 0.000) 7.909 1.800 ( 0.052 1.789 -0.000) 1.790 1.861 ( -1.901 2.819 -0.000) 3.401 1.901 ( -0.257 2.424 -0.000) 2.437 1.946 ( 0.806 5.845 -0.000) 5.900 2.008 ( -1.234 3.692 -0.000) 3.892 2.021 ( 1.972 6.165 -0.000) 6.472 2.058 ( -1.999 2.506 -0.000) 3.205 2.061 ( -4.357 -0.719 -0.000) 4.416 2.157 ( -2.937 0.545 -0.000) 2.987 2.191 ( 0.101 -0.463 0.000) 0.474 2.257 ( -4.009 -0.653 -0.000) 4.061 2.309 ( 0.267 0.927 -0.000) 0.964 2.370 ( 5.133 0.965 0.000) 5.223 2.388 ( 1.981 5.305 0.000) 5.663 2.431 ( 0.394 -1.611 0.000) 1.658 2.488 ( 2.149 -0.573 0.000) 2.224 2.500 ( 1.791 -2.938 0.000) 3.440 2.542 ( 0.661 -6.462 0.000) 6.496 2.563 ( 2.541 -3.150 0.000) 4.047 2.604 ( 3.038 -3.946 0.000) 4.981 2.633 ( 4.211 -1.539 0.000) 4.483 2.639 ( 2.403 -0.768 0.000) 2.523 2.666 ( 0.013 -0.997 0.000) 0.997 2.685 ( 1.300 -4.751 0.000) 4.926 2.779 ( -0.356 1.723 -0.000) 1.759 2.791 ( 2.790 1.502 0.000) 3.169 2.863 ( 3.962 -4.260 0.000) 5.817 2.873 ( 2.760 -3.417 0.000) 4.392 2.903 ( 1.482 0.244 0.000) 1.501 2.957 ( -3.162 -0.662 -0.000) 3.231 2.972 ( 1.271 -3.687 0.000) 3.900 3.010 ( -0.274 3.822 -0.000) 3.832 3.015 ( 0.668 -0.188 0.000) 0.694 3.061 ( 0.689 0.583 0.000) 0.902 3.070 ( -0.592 1.593 -0.000) 1.700 3.106 ( -0.872 1.806 -0.000) 2.006 3.189 ( -1.184 -1.927 -0.000) 2.262 3.198 ( 1.587 1.427 0.000) 2.134 3.215 ( 1.742 -1.680 0.000) 2.421 3.229 ( 0.677 -0.277 0.000) 0.731 3.264 ( 1.517 2.520 0.000) 2.942 3.311 ( -0.155 0.055 -0.000) 0.165 3.376 ( -1.706 2.373 -0.000) 2.923 3.411 ( -1.100 0.508 -0.000) 1.212 3.435 ( 0.724 -1.888 0.000) 2.022 3.463 ( -2.617 0.800 -0.000) 2.736 3.521 ( 0.456 -0.211 0.000) 0.503 3.544 ( -1.468 0.145 -0.000) 1.475 3.622 ( -0.552 -1.154 -0.000) 1.279 3.646 ( -0.958 2.505 -0.000) 2.682 3.679 ( -0.397 -1.884 0.000) 1.925 3.685 ( -0.161 2.962 -0.000) 2.967 3.746 ( -0.110 -0.259 -0.000) 0.282 3.763 ( 0.104 0.175 0.000) 0.203 3.796 ( 2.203 -0.164 0.000) 2.209 3.799 ( 0.240 0.390 0.000) 0.458 3.865 ( 1.353 -0.647 0.000) 1.500 3.893 ( -1.013 2.363 -0.000) 2.571 3.956 ( -3.175 0.812 -0.000) 3.277 3.963 ( -4.950 -0.467 -0.000) 4.972 4.011 ( -4.641 0.848 -0.000) 4.717 4.020 ( -7.111 0.081 -0.000) 7.111 4.057 ( -6.917 -0.143 -0.000) 6.918 4.086 ( -4.030 1.089 -0.000) 4.174 4.121 ( -5.273 -2.066 -0.000) 5.663 4.172 ( -6.033 -1.313 -0.000) 6.174 4.210 ( -9.838 0.327 -0.000) 9.844 4.245 ( -3.022 0.895 -0.000) 3.152 4.270 ( -2.671 0.667 -0.000) 2.753 4.283 ( -5.767 0.414 -0.000) 5.782 4.379 ( -3.517 -0.623 -0.000) 3.571 4.394 ( -2.496 -0.630 -0.000) 2.574 4.441 ( 1.241 0.607 0.000) 1.382 4.470 ( 1.931 -0.209 0.000) 1.942 4.488 ( -0.488 -2.448 0.000) 2.496 4.499 ( 0.698 1.104 0.000) 1.306 4.535 ( 0.391 -0.621 0.000) 0.734 4.566 ( -0.001 -0.459 0.000) 0.459 4.581 ( 0.877 0.308 0.000) 0.930 4.644 ( -0.633 -1.318 -0.000) 1.462 4.653 ( 1.657 -0.965 0.000) 1.917 4.756 ( 0.040 0.166 -0.000) 0.171 4.854 ( 4.450 2.414 0.000) 5.063 4.893 ( 6.446 -0.610 0.000) 6.475 4.924 ( 2.441 -2.772 0.000) 3.694 4.935 ( 2.016 0.422 0.000) 2.060 5.000 ( 1.053 1.150 0.000) 1.559 5.023 ( 2.023 1.116 0.000) 2.311 5.078 ( 1.958 -2.853 0.000) 3.460 5.094 ( 0.534 -1.362 0.000) 1.463 5.116 ( 1.750 -3.526 0.000) 3.936 5.141 ( 1.034 -1.769 0.000) 2.049 5.168 ( 2.029 1.390 0.000) 2.459 5.183 ( 3.446 0.485 0.000) 3.480 5.215 ( 2.176 4.650 0.000) 5.134 5.244 ( 0.135 0.457 -0.000) 0.476 5.281 ( 1.954 1.682 0.000) 2.578 5.294 ( -0.350 -1.310 0.000) 1.356 5.341 ( 2.971 -0.919 0.000) 3.110 5.378 ( 0.145 0.879 -0.000) 0.890 5.387 ( 1.329 -0.604 0.000) 1.460 5.396 ( 0.129 1.448 -0.000) 1.454 5.437 ( 0.876 0.410 0.000) 0.967 5.520 ( 0.201 0.096 0.000) 0.223 5.552 ( -0.551 0.176 -0.000) 0.579 5.574 ( 1.524 -0.860 0.000) 1.750 5.614 ( -0.050 0.669 -0.000) 0.671 5.636 ( -1.703 -0.097 -0.000) 1.706 5.675 ( -0.680 -0.473 -0.000) 0.828 5.707 ( -1.239 1.171 -0.000) 1.704 5.738 ( -0.386 3.896 -0.000) 3.915 5.770 ( 0.094 -3.079 0.000) 3.080 5.854 ( -3.247 0.668 -0.000) 3.315 5.878 ( -2.116 -2.538 -0.000) 3.304 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 8.274 -8.968 0.000) 12.202 1.279 ( 8.968 -8.274 0.000) 12.202 1.420 ( 8.398 -10.315 0.000) 13.301 1.420 ( 10.315 -8.398 0.000) 13.301 1.589 ( -5.565 -1.587 -0.000) 5.787 1.589 ( 1.587 5.565 -0.000) 5.787 1.707 ( -2.863 -2.995 0.000) 4.143 1.707 ( 2.995 2.863 0.000) 4.143 1.901 ( -4.151 1.809 0.000) 4.528 1.901 ( -1.809 4.151 0.000) 4.528 2.053 ( -4.578 3.716 0.000) 5.896 2.053 ( -3.716 4.578 0.000) 5.896 2.094 ( -3.630 1.820 0.000) 4.061 2.094 ( -1.820 3.630 0.000) 4.061 2.193 ( 1.957 -2.869 0.000) 3.473 2.193 ( 2.869 -1.957 0.000) 3.473 2.304 ( 2.003 -3.607 0.000) 4.126 2.304 ( 3.607 -2.003 0.000) 4.126 2.385 ( 3.628 -3.691 0.000) 5.176 2.385 ( 3.691 -3.628 0.000) 5.176 2.455 ( 4.424 -4.807 0.000) 6.533 2.455 ( 4.807 -4.424 0.000) 6.533 2.504 ( -1.312 -1.000 0.000) 1.650 2.504 ( 1.000 1.312 0.000) 1.650 2.595 ( 1.668 -3.159 0.000) 3.573 2.595 ( 3.159 -1.668 0.000) 3.573 2.614 ( 2.142 -4.282 0.000) 4.788 2.614 ( 4.282 -2.142 0.000) 4.788 2.678 ( 2.197 -2.524 0.000) 3.346 2.678 ( 2.524 -2.197 0.000) 3.346 2.786 ( 2.894 -3.625 0.000) 4.639 2.786 ( 3.625 -2.894 0.000) 4.639 2.894 ( -0.815 -1.451 0.000) 1.664 2.894 ( 1.451 0.815 0.000) 1.664 2.949 ( 1.140 -1.159 0.000) 1.626 2.949 ( 1.159 -1.140 0.000) 1.626 3.009 ( -2.849 -3.793 -0.000) 4.744 3.009 ( 3.793 2.849 0.000) 4.744 3.042 ( -1.274 -0.857 -0.000) 1.535 3.042 ( 0.857 1.274 0.000) 1.535 3.099 ( -2.800 -0.739 -0.000) 2.896 3.099 ( 0.739 2.800 -0.000) 2.896 3.163 ( -3.161 -0.105 -0.000) 3.163 3.163 ( 0.105 3.161 -0.000) 3.163 3.247 ( -0.325 -0.651 0.000) 0.727 3.247 ( 0.651 0.325 0.000) 0.727 3.324 ( -1.777 -1.289 0.000) 2.196 3.324 ( 1.289 1.777 0.000) 2.196 3.387 ( -0.018 -0.328 0.000) 0.328 3.387 ( 0.328 0.018 0.000) 0.328 3.428 ( -0.932 0.626 0.000) 1.123 3.428 ( -0.626 0.932 0.000) 1.123 3.530 ( -0.788 0.566 0.000) 0.970 3.530 ( -0.566 0.788 0.000) 0.970 3.613 ( -3.312 1.001 0.000) 3.460 3.613 ( -1.001 3.312 0.000) 3.460 3.710 ( 0.034 -1.503 0.000) 1.503 3.710 ( 1.503 -0.034 0.000) 1.503 3.765 ( -4.233 2.500 -0.000) 4.916 3.765 ( -2.500 4.233 -0.000) 4.916 3.840 ( -3.173 2.201 -0.000) 3.862 3.840 ( -2.201 3.173 0.000) 3.862 3.861 ( -2.199 1.395 -0.000) 2.604 3.861 ( -1.395 2.199 -0.000) 2.604 3.910 ( -4.723 2.685 -0.000) 5.433 3.910 ( -2.685 4.723 -0.000) 5.433 3.977 ( -4.967 1.581 -0.000) 5.213 3.977 ( -1.581 4.967 0.000) 5.213 4.000 ( -5.725 0.799 -0.000) 5.781 4.000 ( -0.799 5.725 -0.000) 5.781 4.027 ( -6.720 2.922 0.000) 7.328 4.027 ( -2.922 6.720 0.000) 7.328 4.164 ( -3.214 -1.567 -0.000) 3.575 4.164 ( 1.567 3.214 0.000) 3.575 4.250 ( -1.746 1.491 0.000) 2.296 4.250 ( -1.491 1.746 0.000) 2.296 4.344 ( -1.818 0.568 0.000) 1.905 4.344 ( -0.568 1.818 0.000) 1.905 4.465 ( 0.545 -1.281 0.000) 1.392 4.465 ( 1.281 -0.545 0.000) 1.392 4.517 ( 1.085 -1.453 0.000) 1.814 4.517 ( 1.453 -1.085 0.000) 1.814 4.554 ( 0.233 -0.837 0.000) 0.869 4.554 ( 0.837 -0.233 0.000) 0.869 4.609 ( -1.544 -0.497 -0.000) 1.622 4.609 ( 0.497 1.544 -0.000) 1.622 4.667 ( -3.288 -0.875 -0.000) 3.403 4.667 ( 0.875 3.288 0.000) 3.403 4.930 ( 2.955 -4.121 0.000) 5.071 4.930 ( 4.121 -2.955 0.000) 5.071 4.996 ( 0.664 -3.473 0.000) 3.536 4.996 ( 3.473 -0.664 0.000) 3.536 5.014 ( 0.098 -2.548 0.000) 2.550 5.014 ( 2.548 -0.098 0.000) 2.550 5.065 ( 0.986 -1.934 0.000) 2.171 5.065 ( 1.934 -0.986 0.000) 2.171 5.110 ( 3.044 -3.350 0.000) 4.526 5.110 ( 3.350 -3.044 0.000) 4.526 5.237 ( -0.176 -1.510 0.000) 1.520 5.237 ( 1.510 0.176 0.000) 1.520 5.260 ( -1.747 -1.540 -0.000) 2.329 5.260 ( 1.540 1.747 0.000) 2.329 5.309 ( 0.385 -1.488 0.000) 1.537 5.309 ( 1.488 -0.385 0.000) 1.537 5.362 ( -1.919 0.307 -0.000) 1.944 5.362 ( -0.307 1.919 -0.000) 1.944 5.426 ( -0.983 -0.246 -0.000) 1.013 5.426 ( 0.246 0.983 0.000) 1.013 5.501 ( -2.153 -1.156 0.000) 2.444 5.501 ( 1.156 2.153 0.000) 2.444 5.536 ( 0.407 -1.792 0.000) 1.838 5.536 ( 1.792 -0.407 0.000) 1.838 5.622 ( -0.941 -1.307 -0.000) 1.611 5.622 ( 1.307 0.941 0.000) 1.611 5.678 ( -1.344 -0.289 -0.000) 1.375 5.678 ( 0.289 1.344 0.000) 1.375 5.755 ( 0.201 -2.708 0.000) 2.716 5.755 ( 2.708 -0.201 0.000) 2.716 5.831 ( -4.050 1.505 0.000) 4.321 5.831 ( -1.505 4.050 0.000) 4.321 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -10.449 0.000 -0.000) 10.449 1.139 ( -17.117 0.000 -0.000) 17.117 1.236 ( 10.329 -0.000 0.000) 10.329 1.375 ( 5.503 -0.000 0.000) 5.503 1.436 ( 14.216 -0.000 0.000) 14.216 1.501 ( 7.704 -0.000 0.000) 7.704 1.795 ( -2.622 0.000 -0.000) 2.622 1.878 ( -4.321 0.000 -0.000) 4.321 1.906 ( -14.841 0.000 -0.000) 14.841 1.924 ( -3.540 0.000 -0.000) 3.540 1.975 ( -5.045 0.000 -0.000) 5.045 2.021 ( -1.960 0.000 -0.000) 1.960 2.086 ( 1.451 -0.000 0.000) 1.451 2.150 ( 2.482 -0.000 0.000) 2.482 2.161 ( 2.860 -0.000 0.000) 2.860 2.218 ( 1.012 -0.000 0.000) 1.012 2.268 ( -4.692 0.000 -0.000) 4.692 2.306 ( 3.326 -0.000 0.000) 3.326 2.331 ( -0.612 0.000 -0.000) 0.612 2.385 ( -2.142 0.000 -0.000) 2.142 2.409 ( 3.409 -0.000 0.000) 3.409 2.470 ( -0.170 0.000 -0.000) 0.170 2.513 ( 4.279 -0.000 0.000) 4.279 2.526 ( 1.032 -0.000 0.000) 1.032 2.545 ( 7.169 -0.000 0.000) 7.169 2.568 ( 0.628 -0.000 0.000) 0.628 2.571 ( -1.748 0.000 -0.000) 1.748 2.602 ( 1.500 -0.000 0.000) 1.500 2.657 ( 5.628 -0.000 0.000) 5.628 2.681 ( -0.210 0.000 -0.000) 0.210 2.770 ( -2.679 0.000 -0.000) 2.679 2.785 ( 0.165 -0.000 0.000) 0.165 2.804 ( 5.833 -0.000 0.000) 5.833 2.844 ( 4.099 -0.000 0.000) 4.099 2.894 ( -0.496 0.000 -0.000) 0.496 2.958 ( 3.088 -0.000 0.000) 3.088 3.002 ( 2.254 -0.000 0.000) 2.254 3.006 ( -4.267 0.000 -0.000) 4.267 3.025 ( -0.467 0.000 -0.000) 0.467 3.046 ( -3.327 0.000 -0.000) 3.327 3.077 ( -1.473 0.000 -0.000) 1.473 3.136 ( -5.293 0.000 -0.000) 5.293 3.150 ( 3.922 -0.000 0.000) 3.922 3.190 ( 1.559 -0.000 0.000) 1.559 3.198 ( 3.260 -0.000 0.000) 3.260 3.223 ( -2.112 0.000 -0.000) 2.112 3.252 ( -0.898 0.000 -0.000) 0.898 3.310 ( -0.452 0.000 -0.000) 0.452 3.395 ( -0.905 0.000 -0.000) 0.905 3.424 ( -2.134 0.000 -0.000) 2.134 3.432 ( 2.466 -0.000 0.000) 2.466 3.488 ( -1.139 0.000 -0.000) 1.139 3.527 ( 0.416 -0.000 0.000) 0.416 3.555 ( 0.498 -0.000 0.000) 0.498 3.606 ( -1.196 0.000 -0.000) 1.196 3.671 ( -2.835 0.000 -0.000) 2.835 3.681 ( 2.546 -0.000 0.000) 2.546 3.703 ( -2.327 0.000 -0.000) 2.327 3.736 ( -0.181 0.000 -0.000) 0.181 3.744 ( -0.457 0.000 -0.000) 0.457 3.783 ( -0.482 0.000 -0.000) 0.482 3.794 ( 0.680 -0.000 0.000) 0.680 3.844 ( 0.602 -0.000 0.000) 0.602 3.904 ( -2.099 0.000 -0.000) 2.099 3.973 ( -0.241 0.000 -0.000) 0.241 4.018 ( 0.329 -0.000 0.000) 0.329 4.050 ( -1.801 0.000 -0.000) 1.801 4.091 ( 1.994 -0.000 0.000) 1.994 4.122 ( -1.409 0.000 -0.000) 1.409 4.172 ( 0.216 -0.000 0.000) 0.216 4.200 ( 0.342 -0.000 0.000) 0.342 4.213 ( 1.216 -0.000 0.000) 1.216 4.253 ( -0.581 0.000 -0.000) 0.581 4.318 ( -0.449 0.000 -0.000) 0.449 4.358 ( 1.052 -0.000 0.000) 1.052 4.370 ( -0.476 0.000 -0.000) 0.476 4.384 ( -0.395 0.000 -0.000) 0.395 4.430 ( -1.051 0.000 -0.000) 1.051 4.448 ( 1.999 -0.000 0.000) 1.999 4.460 ( 0.968 -0.000 0.000) 0.968 4.484 ( 0.372 -0.000 0.000) 0.372 4.508 ( 1.191 -0.000 0.000) 1.191 4.544 ( 2.136 -0.000 0.000) 2.136 4.550 ( -0.611 0.000 -0.000) 0.611 4.596 ( 0.370 -0.000 0.000) 0.370 4.603 ( -1.235 0.000 -0.000) 1.235 4.661 ( 0.786 -0.000 0.000) 0.786 4.690 ( -2.021 0.000 -0.000) 2.021 4.773 ( 2.329 -0.000 0.000) 2.329 4.864 ( -0.747 0.000 -0.000) 0.747 4.880 ( 3.910 -0.000 0.000) 3.910 4.916 ( -1.275 0.000 -0.000) 1.275 4.982 ( -1.009 0.000 -0.000) 1.009 5.015 ( -1.941 0.000 -0.000) 1.941 5.050 ( 0.884 -0.000 0.000) 0.884 5.095 ( 2.937 -0.000 0.000) 2.937 5.096 ( 2.429 -0.000 0.000) 2.429 5.116 ( 1.200 -0.000 0.000) 1.200 5.150 ( 2.019 -0.000 0.000) 2.019 5.156 ( -3.629 0.000 -0.000) 3.629 5.215 ( -6.582 0.000 -0.000) 6.582 5.223 ( -0.256 0.000 -0.000) 0.256 5.240 ( 2.213 -0.000 0.000) 2.213 5.286 ( -0.587 0.000 -0.000) 0.587 5.331 ( 0.751 -0.000 0.000) 0.751 5.350 ( 0.753 -0.000 0.000) 0.753 5.379 ( -0.205 0.000 -0.000) 0.205 5.401 ( -1.985 0.000 -0.000) 1.985 5.430 ( 0.094 -0.000 0.000) 0.094 5.515 ( -1.145 0.000 -0.000) 1.145 5.556 ( 0.439 -0.000 0.000) 0.439 5.559 ( 2.634 -0.000 0.000) 2.634 5.615 ( -1.283 0.000 -0.000) 1.283 5.653 ( -0.132 0.000 -0.000) 0.132 5.678 ( 0.144 -0.000 0.000) 0.144 5.719 ( -3.302 0.000 -0.000) 3.302 5.748 ( -4.397 0.000 -0.000) 4.397 5.774 ( 5.943 -0.000 0.000) 5.943 5.892 ( -3.891 0.000 -0.000) 3.891 5.898 ( 5.459 -0.000 0.000) 5.459 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -0.000 0.000 21.942) 21.942 0.432 ( -0.000 0.000 21.942) 21.942 0.818 ( -0.000 0.000 42.064) 42.064 1.195 ( 0.000 -0.000 -17.719) 17.719 1.195 ( 0.000 -0.000 -17.719) 17.719 1.757 ( -0.000 0.000 8.040) 8.040 1.757 ( -0.000 0.000 8.040) 8.040 1.862 ( 0.000 -0.000 -0.447) 0.447 1.901 ( 0.000 -0.000 -2.072) 2.072 1.940 ( 0.000 -0.000 -3.231) 3.231 1.940 ( 0.000 -0.000 -3.231) 3.231 2.026 ( -0.000 0.000 0.435) 0.435 2.114 ( -0.000 0.000 1.967) 1.967 2.114 ( -0.000 0.000 1.967) 1.967 2.195 ( 0.000 -0.000 -4.188) 4.188 2.203 ( 0.000 -0.000 -6.486) 6.486 2.255 ( 0.000 -0.000 -3.756) 3.756 2.260 ( 0.000 -0.000 -12.546) 12.546 2.296 ( -0.000 0.000 0.735) 0.735 2.296 ( -0.000 0.000 0.735) 0.735 2.399 ( -0.000 0.000 2.535) 2.535 2.413 ( -0.000 0.000 1.676) 1.676 2.417 ( -0.000 0.000 3.331) 3.331 2.417 ( -0.000 0.000 3.331) 3.331 2.419 ( 0.000 -0.000 -7.247) 7.247 2.486 ( 0.000 -0.000 -1.655) 1.655 2.486 ( 0.000 -0.000 -1.655) 1.655 2.553 ( 0.000 -0.000 -1.621) 1.621 2.629 ( -0.000 0.000 2.306) 2.306 2.629 ( -0.000 0.000 2.306) 2.306 2.707 ( 0.000 -0.000 -4.004) 4.004 2.707 ( 0.000 -0.000 -4.004) 4.004 2.720 ( 0.000 -0.000 -11.557) 11.557 2.739 ( 0.000 -0.000 -4.237) 4.237 2.920 ( 0.000 -0.000 -0.804) 0.804 2.920 ( 0.000 -0.000 -0.804) 0.804 2.991 ( -0.000 0.000 1.403) 1.403 3.028 ( -0.000 0.000 2.600) 2.600 3.045 ( -0.000 0.000 1.294) 1.294 3.045 ( -0.000 0.000 1.294) 1.294 3.176 ( -0.000 0.000 3.602) 3.602 3.208 ( 0.000 -0.000 -3.001) 3.001 3.217 ( -0.000 0.000 0.025) 0.025 3.217 ( -0.000 0.000 0.025) 0.025 3.239 ( -0.000 0.000 0.346) 0.346 3.275 ( -0.000 0.000 1.189) 1.189 3.299 ( 0.000 -0.000 -1.005) 1.005 3.299 ( 0.000 -0.000 -1.005) 1.005 3.436 ( -0.000 0.000 1.844) 1.844 3.494 ( -0.000 0.000 2.147) 2.147 3.507 ( -0.000 0.000 2.249) 2.249 3.507 ( -0.000 0.000 2.249) 2.249 3.516 ( -0.000 0.000 1.193) 1.193 3.529 ( -0.000 0.000 0.698) 0.698 3.615 ( -0.000 0.000 2.963) 2.963 3.727 ( -0.000 0.000 0.090) 0.090 3.756 ( 0.000 -0.000 -3.568) 3.568 3.770 ( 0.000 -0.000 -1.859) 1.859 3.789 ( 0.000 -0.000 -0.504) 0.504 3.789 ( 0.000 -0.000 -0.504) 0.504 3.918 ( -0.000 0.000 0.726) 0.726 3.918 ( -0.000 0.000 0.726) 0.726 3.996 ( -0.000 0.000 0.669) 0.669 3.996 ( -0.000 0.000 0.669) 0.669 4.130 ( -0.000 0.000 1.043) 1.043 4.130 ( -0.000 0.000 1.043) 1.043 4.194 ( -0.000 0.000 4.676) 4.676 4.203 ( 0.000 -0.000 -0.829) 0.829 4.203 ( 0.000 -0.000 -0.829) 0.829 4.219 ( -0.000 0.000 1.355) 1.355 4.258 ( -0.000 0.000 2.315) 2.315 4.302 ( -0.000 0.000 1.353) 1.353 4.302 ( -0.000 0.000 1.353) 1.353 4.338 ( 0.000 -0.000 -1.277) 1.277 4.362 ( 0.000 -0.000 -1.872) 1.872 4.423 ( 0.000 -0.000 -1.819) 1.819 4.441 ( 0.000 -0.000 -2.311) 2.311 4.441 ( 0.000 -0.000 -2.311) 2.311 4.453 ( -0.000 0.000 2.652) 2.652 4.523 ( 0.000 -0.000 -0.837) 0.837 4.523 ( 0.000 -0.000 -0.837) 0.837 4.553 ( -0.000 0.000 0.664) 0.664 4.585 ( 0.000 -0.000 -0.449) 0.449 4.585 ( 0.000 -0.000 -0.449) 0.449 4.596 ( 0.000 -0.000 -0.979) 0.979 4.616 ( 0.000 -0.000 -1.098) 1.098 4.648 ( 0.000 -0.000 -0.211) 0.211 4.657 ( 0.000 -0.000 -3.951) 3.951 4.675 ( 0.000 -0.000 -2.242) 2.242 4.675 ( 0.000 -0.000 -2.242) 2.242 4.843 ( -0.000 0.000 3.800) 3.800 4.843 ( -0.000 0.000 3.800) 3.800 4.933 ( 0.000 -0.000 -2.280) 2.280 4.937 ( -0.000 0.000 1.394) 1.394 4.937 ( -0.000 0.000 1.394) 1.394 4.944 ( 0.000 -0.000 -0.511) 0.511 5.074 ( 0.000 -0.000 -4.676) 4.676 5.074 ( 0.000 -0.000 -4.676) 4.676 5.089 ( -0.000 0.000 2.619) 2.619 5.093 ( -0.000 0.000 2.347) 2.347 5.172 ( -0.000 0.000 1.927) 1.927 5.192 ( 0.000 -0.000 -0.817) 0.817 5.204 ( 0.000 -0.000 -1.338) 1.338 5.266 ( -0.000 0.000 1.800) 1.800 5.333 ( 0.000 -0.000 -2.448) 2.448 5.392 ( 0.000 -0.000 -4.477) 4.477 5.417 ( 0.000 -0.000 -0.285) 0.285 5.417 ( 0.000 -0.000 -0.285) 0.285 5.453 ( -0.000 0.000 1.276) 1.276 5.453 ( -0.000 0.000 1.276) 1.276 5.495 ( -0.000 0.000 0.530) 0.530 5.546 ( 0.000 -0.000 -2.680) 2.680 5.577 ( -0.000 0.000 2.834) 2.834 5.630 ( -0.000 0.000 1.232) 1.232 5.630 ( -0.000 0.000 1.232) 1.232 5.644 ( -0.000 0.000 1.530) 1.530 5.670 ( 0.000 -0.000 -1.731) 1.731 5.696 ( 0.000 -0.000 -0.721) 0.721 6.047 ( -0.000 0.000 1.351) 1.351 6.134 ( 0.000 -0.000 -2.343) 2.343 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -1.374 -1.374 0.000) 1.943 1.503 ( 1.374 1.374 0.000) 1.943 1.531 ( -3.357 -3.357 0.000) 4.747 1.531 ( 3.357 3.357 0.000) 4.747 1.717 ( -0.877 -0.877 0.000) 1.240 1.717 ( 0.877 0.877 0.000) 1.240 1.744 ( -3.768 -3.768 -0.000) 5.329 1.744 ( 3.768 3.768 -0.000) 5.329 1.783 ( -0.059 -0.059 0.000) 0.083 1.783 ( 0.059 0.059 0.000) 0.083 1.841 ( -1.610 -1.610 0.000) 2.278 1.841 ( 1.610 1.610 0.000) 2.278 2.073 ( -0.024 -0.024 0.000) 0.035 2.073 ( 0.024 0.024 0.000) 0.035 2.228 ( -1.599 -1.599 -0.000) 2.262 2.228 ( 1.599 1.599 -0.000) 2.262 2.294 ( -3.383 -3.383 0.000) 4.785 2.294 ( 3.383 3.383 0.000) 4.785 2.443 ( -2.812 -2.812 0.000) 3.977 2.443 ( 2.812 2.812 -0.000) 3.977 2.537 ( -1.363 -1.363 0.000) 1.928 2.537 ( 1.363 1.363 0.000) 1.928 2.557 ( -1.390 -1.390 -0.000) 1.966 2.557 ( 1.390 1.390 -0.000) 1.966 2.649 ( -1.600 -1.600 0.000) 2.263 2.649 ( 1.600 1.600 0.000) 2.263 2.669 ( -1.373 -1.373 -0.000) 1.942 2.669 ( 1.373 1.373 0.000) 1.942 2.790 ( -0.039 -0.039 -0.000) 0.055 2.790 ( 0.039 0.039 -0.000) 0.055 2.807 ( -1.107 -1.107 0.000) 1.565 2.807 ( 1.107 1.107 0.000) 1.565 2.941 ( -1.233 -1.233 0.000) 1.744 2.941 ( 1.233 1.233 0.000) 1.744 2.983 ( -1.757 -1.757 -0.000) 2.484 2.983 ( 1.757 1.757 -0.000) 2.484 3.031 ( -0.483 -0.483 0.000) 0.683 3.031 ( 0.483 0.483 0.000) 0.683 3.074 ( -0.354 -0.354 -0.000) 0.500 3.074 ( 0.354 0.354 -0.000) 0.500 3.091 ( -0.212 -0.212 0.000) 0.299 3.091 ( 0.212 0.212 0.000) 0.299 3.168 ( -0.619 -0.619 0.000) 0.875 3.168 ( 0.619 0.619 -0.000) 0.875 3.228 ( -0.231 -0.231 0.000) 0.326 3.228 ( 0.231 0.231 0.000) 0.326 3.300 ( -1.141 -1.141 -0.000) 1.613 3.300 ( 1.141 1.141 0.000) 1.613 3.319 ( -1.937 -1.937 0.000) 2.739 3.319 ( 1.937 1.937 0.000) 2.739 3.467 ( -0.598 -0.598 0.000) 0.845 3.467 ( 0.598 0.598 0.000) 0.845 3.493 ( -0.956 -0.956 0.000) 1.353 3.493 ( 0.956 0.956 0.000) 1.353 3.565 ( -2.040 -2.040 0.000) 2.885 3.565 ( 2.040 2.040 0.000) 2.885 3.642 ( -2.725 -2.725 0.000) 3.854 3.642 ( 2.725 2.725 0.000) 3.854 3.761 ( -1.172 -1.172 0.000) 1.657 3.761 ( 1.172 1.172 0.000) 1.657 3.773 ( -1.324 -1.324 -0.000) 1.872 3.773 ( 1.324 1.324 0.000) 1.872 3.807 ( -0.267 -0.267 0.000) 0.377 3.807 ( 0.267 0.267 0.000) 0.377 3.839 ( -0.222 -0.222 0.000) 0.314 3.839 ( 0.222 0.222 0.000) 0.314 3.878 ( -0.781 -0.781 0.000) 1.105 3.878 ( 0.781 0.781 -0.000) 1.105 3.912 ( -0.409 -0.409 0.000) 0.579 3.912 ( 0.409 0.409 0.000) 0.579 3.982 ( -1.635 -1.635 0.000) 2.312 3.982 ( 1.635 1.635 0.000) 2.312 4.158 ( -1.039 -1.039 0.000) 1.470 4.158 ( 1.039 1.039 0.000) 1.470 4.199 ( -1.339 -1.339 0.000) 1.894 4.199 ( 1.339 1.339 0.000) 1.894 4.394 ( -0.405 -0.405 0.000) 0.573 4.394 ( 0.405 0.405 0.000) 0.573 4.397 ( -1.176 -1.176 -0.000) 1.662 4.397 ( 1.176 1.176 -0.000) 1.662 4.541 ( -0.009 -0.009 0.000) 0.013 4.541 ( 0.009 0.009 0.000) 0.013 4.582 ( -0.658 -0.658 0.000) 0.930 4.582 ( 0.658 0.658 0.000) 0.930 4.621 ( -1.963 -1.963 0.000) 2.776 4.621 ( 1.963 1.963 0.000) 2.776 4.630 ( -0.148 -0.148 -0.000) 0.209 4.630 ( 0.148 0.148 -0.000) 0.209 4.985 ( -0.685 -0.685 -0.000) 0.969 4.985 ( 0.685 0.685 -0.000) 0.969 5.043 ( -0.107 -0.107 -0.000) 0.152 5.043 ( 0.107 0.107 -0.000) 0.152 5.051 ( -0.610 -0.610 0.000) 0.863 5.051 ( 0.610 0.610 0.000) 0.863 5.124 ( -0.929 -0.929 0.000) 1.314 5.124 ( 0.929 0.929 0.000) 1.314 5.204 ( -0.805 -0.805 0.000) 1.139 5.204 ( 0.805 0.805 0.000) 1.139 5.208 ( -0.819 -0.819 -0.000) 1.158 5.208 ( 0.819 0.819 -0.000) 1.158 5.262 ( -0.991 -0.991 0.000) 1.401 5.262 ( 0.991 0.991 0.000) 1.401 5.296 ( -0.760 -0.760 0.000) 1.075 5.296 ( 0.760 0.760 0.000) 1.075 5.339 ( -0.587 -0.587 0.000) 0.830 5.339 ( 0.587 0.587 0.000) 0.830 5.418 ( -0.152 -0.152 -0.000) 0.215 5.418 ( 0.152 0.152 0.000) 0.215 5.499 ( -2.087 -2.087 0.000) 2.952 5.499 ( 2.087 2.087 0.000) 2.952 5.542 ( -0.409 -0.409 0.000) 0.579 5.542 ( 0.409 0.409 0.000) 0.579 5.632 ( -0.642 -0.642 0.000) 0.908 5.632 ( 0.642 0.642 0.000) 0.908 5.662 ( -0.231 -0.231 0.000) 0.327 5.662 ( 0.231 0.231 0.000) 0.327 5.783 ( -1.201 -1.201 0.000) 1.699 5.783 ( 1.201 1.201 0.000) 1.699 5.789 ( -0.293 -0.293 -0.000) 0.414 5.789 ( 0.293 0.293 -0.000) 0.414 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 7.557 -9.181 0.000) 11.891 1.136 ( 7.691 -6.782 0.000) 10.254 1.218 ( 7.410 -11.785 0.000) 13.921 1.284 ( 5.810 -10.720 0.000) 12.193 1.510 ( 3.954 12.977 -0.000) 13.567 1.533 ( 4.813 7.739 0.000) 9.113 1.790 ( -4.923 -2.738 -0.000) 5.633 1.824 ( -6.558 -6.334 -0.000) 9.117 1.927 ( -1.852 4.082 -0.000) 4.482 2.004 ( -4.787 0.841 -0.000) 4.860 2.046 ( 5.261 -4.534 0.000) 6.945 2.076 ( 1.608 -1.445 0.000) 2.162 2.089 ( 3.136 -2.258 0.000) 3.864 2.122 ( 1.181 2.227 0.000) 2.521 2.135 ( 1.708 -0.417 0.000) 1.758 2.178 ( -2.453 0.128 -0.000) 2.456 2.208 ( 4.289 -1.479 0.000) 4.537 2.281 ( -0.681 -4.912 0.000) 4.959 2.306 ( 2.665 -0.832 0.000) 2.791 2.349 ( -0.382 -3.563 0.000) 3.584 2.384 ( 2.497 -5.768 0.000) 6.285 2.429 ( 0.621 -4.258 0.000) 4.303 2.482 ( 2.708 1.591 0.000) 3.141 2.508 ( 0.022 0.600 -0.000) 0.600 2.534 ( 0.804 -0.619 0.000) 1.015 2.542 ( 1.985 -0.322 0.000) 2.011 2.571 ( 1.746 -4.800 0.000) 5.108 2.613 ( 1.181 -2.604 0.000) 2.859 2.625 ( 0.264 -2.462 0.000) 2.476 2.640 ( 1.730 -1.317 0.000) 2.174 2.735 ( 1.683 -4.237 0.000) 4.559 2.758 ( 1.479 -4.798 0.000) 5.021 2.821 ( 3.651 -0.910 0.000) 3.763 2.859 ( 3.877 -2.603 0.000) 4.670 2.918 ( 0.889 0.189 0.000) 0.909 2.970 ( 0.163 3.015 -0.000) 3.019 2.978 ( -2.160 0.721 -0.000) 2.277 3.021 ( 0.582 2.861 -0.000) 2.919 3.030 ( 0.357 -0.769 0.000) 0.848 3.057 ( -0.985 0.305 -0.000) 1.031 3.103 ( -0.399 2.940 -0.000) 2.966 3.146 ( -0.926 2.199 -0.000) 2.386 3.165 ( 0.517 0.870 0.000) 1.012 3.187 ( 0.752 -0.762 0.000) 1.071 3.227 ( 1.640 1.165 0.000) 2.011 3.257 ( -0.692 2.012 -0.000) 2.128 3.294 ( 0.701 -0.937 0.000) 1.170 3.347 ( -1.257 -2.698 -0.000) 2.977 3.365 ( 1.210 4.598 -0.000) 4.754 3.415 ( -1.431 1.152 -0.000) 1.837 3.457 ( -1.728 -0.681 -0.000) 1.857 3.461 ( -2.579 1.301 -0.000) 2.889 3.517 ( 0.633 0.339 0.000) 0.718 3.543 ( -0.355 -0.632 -0.000) 0.724 3.626 ( 1.267 0.419 0.000) 1.335 3.670 ( -2.814 1.779 -0.000) 3.330 3.697 ( -0.803 2.045 -0.000) 2.197 3.722 ( -0.853 0.026 -0.000) 0.854 3.785 ( 0.000 3.120 -0.000) 3.120 3.798 ( 1.069 1.915 0.000) 2.193 3.830 ( 0.882 3.971 -0.000) 4.067 3.862 ( 0.874 7.361 -0.000) 7.413 3.873 ( 0.183 1.814 -0.000) 1.823 3.963 ( -4.324 1.705 -0.000) 4.648 3.979 ( -1.219 1.364 -0.000) 1.830 3.991 ( -3.736 3.141 -0.000) 4.881 4.031 ( -7.230 2.270 -0.000) 7.578 4.049 ( -3.062 -1.173 -0.000) 3.279 4.076 ( -3.984 4.407 -0.000) 5.941 4.104 ( -5.611 4.314 -0.000) 7.077 4.134 ( -5.245 2.568 -0.000) 5.840 4.172 ( -4.841 1.987 -0.000) 5.233 4.230 ( -10.397 1.808 -0.000) 10.553 4.259 ( -4.964 -0.644 -0.000) 5.006 4.269 ( -3.113 1.638 -0.000) 3.517 4.325 ( -4.613 2.061 -0.000) 5.053 4.368 ( -2.794 -0.611 -0.000) 2.860 4.379 ( -1.190 -0.269 -0.000) 1.220 4.434 ( 2.224 -0.978 0.000) 2.429 4.443 ( 0.916 -1.274 0.000) 1.569 4.466 ( 3.156 -0.438 0.000) 3.186 4.514 ( 0.091 -1.280 0.000) 1.283 4.526 ( 1.342 1.014 0.000) 1.682 4.556 ( -0.646 0.190 -0.000) 0.673 4.613 ( -0.510 0.560 -0.000) 0.757 4.621 ( 1.669 0.217 0.000) 1.683 4.654 ( 0.037 1.046 -0.000) 1.046 4.740 ( -3.140 -1.791 -0.000) 3.615 4.822 ( 6.378 -3.467 0.000) 7.259 4.885 ( 6.181 0.034 0.000) 6.181 4.904 ( 2.068 -2.877 0.000) 3.543 4.929 ( 3.919 0.244 0.000) 3.927 4.990 ( 0.427 -3.353 0.000) 3.380 5.003 ( 0.658 -3.480 0.000) 3.542 5.023 ( 1.660 -0.695 0.000) 1.800 5.047 ( 1.624 -3.264 0.000) 3.645 5.062 ( 1.413 -1.588 0.000) 2.126 5.073 ( 1.200 -2.686 0.000) 2.942 5.181 ( 3.730 -0.534 0.000) 3.768 5.212 ( 1.506 -1.624 0.000) 2.214 5.231 ( 1.988 1.546 0.000) 2.518 5.262 ( 2.587 -1.209 0.000) 2.855 5.282 ( -0.219 0.377 -0.000) 0.436 5.309 ( -1.134 -0.426 -0.000) 1.211 5.360 ( 1.265 2.602 0.000) 2.894 5.382 ( -0.431 -0.378 -0.000) 0.573 5.400 ( 2.705 0.543 0.000) 2.759 5.433 ( -0.918 1.267 -0.000) 1.564 5.459 ( 1.808 2.276 0.000) 2.907 5.505 ( 1.064 -0.449 0.000) 1.155 5.522 ( 1.653 -1.793 0.000) 2.438 5.557 ( -1.556 -3.164 -0.000) 3.526 5.602 ( -0.239 1.003 -0.000) 1.032 5.636 ( -0.288 -0.099 -0.000) 0.305 5.673 ( 0.181 -0.682 0.000) 0.705 5.695 ( 1.408 -0.802 0.000) 1.620 5.712 ( -0.402 -2.216 0.000) 2.252 5.777 ( -1.785 -4.527 -0.000) 4.867 5.863 ( -2.051 6.783 -0.000) 7.087 5.922 ( -4.241 3.147 -0.000) 5.281 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 10.207 -0.000 0.000) 10.207 1.032 ( 5.449 -0.000 0.000) 5.449 1.157 ( 14.215 -0.000 0.000) 14.215 1.224 ( 9.994 -0.000 0.000) 9.994 1.466 ( -13.391 0.000 -0.000) 13.391 1.485 ( -8.239 0.000 -0.000) 8.239 1.839 ( -1.899 0.000 -0.000) 1.899 1.940 ( 2.136 -0.000 0.000) 2.136 1.946 ( -1.104 0.000 -0.000) 1.104 1.967 ( 8.013 -0.000 0.000) 8.013 1.996 ( 11.698 -0.000 0.000) 11.698 2.021 ( 1.847 -0.000 0.000) 1.847 2.104 ( -1.655 0.000 -0.000) 1.655 2.109 ( -1.840 0.000 -0.000) 1.840 2.130 ( -0.185 0.000 -0.000) 0.185 2.152 ( 2.020 -0.000 0.000) 2.020 2.218 ( 0.077 -0.000 0.000) 0.077 2.249 ( -1.430 0.000 -0.000) 1.430 2.330 ( 7.787 -0.000 0.000) 7.787 2.350 ( 0.225 -0.000 0.000) 0.225 2.371 ( 3.695 -0.000 0.000) 3.695 2.392 ( 3.321 -0.000 0.000) 3.321 2.489 ( -2.310 0.000 -0.000) 2.310 2.502 ( 4.865 -0.000 0.000) 4.865 2.526 ( 2.670 -0.000 0.000) 2.670 2.530 ( -0.496 0.000 -0.000) 0.496 2.543 ( -2.176 0.000 -0.000) 2.176 2.574 ( 1.350 -0.000 0.000) 1.350 2.618 ( 3.046 -0.000 0.000) 3.046 2.665 ( 1.815 -0.000 0.000) 1.815 2.700 ( 4.340 -0.000 0.000) 4.340 2.731 ( 6.203 -0.000 0.000) 6.203 2.797 ( 0.502 -0.000 0.000) 0.502 2.810 ( 1.711 -0.000 0.000) 1.711 2.908 ( 0.236 -0.000 0.000) 0.236 2.991 ( -0.290 0.000 -0.000) 0.290 2.991 ( -6.346 0.000 -0.000) 6.346 3.016 ( 0.034 -0.000 0.000) 0.034 3.017 ( 1.575 -0.000 0.000) 1.575 3.086 ( 0.527 -0.000 0.000) 0.527 3.099 ( -2.734 0.000 -0.000) 2.734 3.145 ( -1.761 0.000 -0.000) 1.761 3.155 ( -1.956 0.000 -0.000) 1.956 3.188 ( -0.962 0.000 -0.000) 0.962 3.190 ( -1.091 0.000 -0.000) 1.091 3.265 ( -2.222 0.000 -0.000) 2.222 3.289 ( 1.532 -0.000 0.000) 1.532 3.351 ( -6.611 0.000 -0.000) 6.611 3.363 ( 3.514 -0.000 0.000) 3.514 3.433 ( -1.910 0.000 -0.000) 1.910 3.472 ( 2.248 -0.000 0.000) 2.248 3.487 ( -3.483 0.000 -0.000) 3.483 3.533 ( 0.996 -0.000 0.000) 0.996 3.534 ( -0.474 0.000 -0.000) 0.474 3.608 ( -0.469 0.000 -0.000) 0.469 3.692 ( 1.437 -0.000 0.000) 1.437 3.718 ( -4.220 0.000 -0.000) 4.220 3.731 ( -1.176 0.000 -0.000) 1.176 3.767 ( -2.897 0.000 -0.000) 2.897 3.791 ( -0.156 0.000 -0.000) 0.156 3.817 ( -2.987 0.000 -0.000) 2.987 3.848 ( -8.796 0.000 -0.000) 8.796 3.869 ( -3.389 0.000 -0.000) 3.389 3.993 ( -1.603 0.000 -0.000) 1.603 4.006 ( -5.115 0.000 -0.000) 5.115 4.022 ( -0.250 0.000 -0.000) 0.250 4.072 ( -1.000 0.000 -0.000) 1.000 4.092 ( -4.005 0.000 -0.000) 4.005 4.143 ( -1.627 0.000 -0.000) 1.627 4.194 ( -0.503 0.000 -0.000) 0.503 4.198 ( -0.517 0.000 -0.000) 0.517 4.231 ( -4.212 0.000 -0.000) 4.212 4.280 ( -1.741 0.000 -0.000) 1.741 4.323 ( 0.019 -0.000 0.000) 0.019 4.347 ( -0.422 0.000 -0.000) 0.422 4.387 ( 3.435 -0.000 0.000) 3.435 4.392 ( 0.034 -0.000 0.000) 0.034 4.405 ( -0.549 0.000 -0.000) 0.549 4.420 ( -0.867 0.000 -0.000) 0.867 4.451 ( -0.851 0.000 -0.000) 0.851 4.469 ( 1.114 -0.000 0.000) 1.114 4.503 ( -1.138 0.000 -0.000) 1.138 4.513 ( 1.810 -0.000 0.000) 1.810 4.534 ( 1.584 -0.000 0.000) 1.584 4.604 ( -1.033 0.000 -0.000) 1.033 4.611 ( 0.067 -0.000 0.000) 0.067 4.677 ( -1.083 0.000 -0.000) 1.083 4.713 ( 2.264 -0.000 0.000) 2.264 4.737 ( -0.665 0.000 -0.000) 0.665 4.815 ( 1.920 -0.000 0.000) 1.920 4.870 ( -0.086 0.000 -0.000) 0.086 4.906 ( 3.317 -0.000 0.000) 3.317 4.976 ( 1.945 -0.000 0.000) 1.945 5.011 ( 3.562 -0.000 0.000) 3.562 5.019 ( 0.963 -0.000 0.000) 0.963 5.035 ( 2.041 -0.000 0.000) 2.041 5.040 ( 1.765 -0.000 0.000) 1.765 5.054 ( 4.032 -0.000 0.000) 4.032 5.135 ( 0.473 -0.000 0.000) 0.473 5.185 ( 2.426 -0.000 0.000) 2.426 5.218 ( -1.905 0.000 -0.000) 1.905 5.227 ( 0.690 -0.000 0.000) 0.690 5.305 ( 1.043 -0.000 0.000) 1.043 5.308 ( -0.950 0.000 -0.000) 0.950 5.341 ( -3.590 0.000 -0.000) 3.590 5.360 ( -0.577 0.000 -0.000) 0.577 5.389 ( -0.001 0.000 -0.000) 0.001 5.435 ( -2.529 0.000 -0.000) 2.529 5.447 ( -1.188 0.000 -0.000) 1.188 5.496 ( 2.274 -0.000 0.000) 2.274 5.500 ( 1.745 -0.000 0.000) 1.745 5.562 ( 0.312 -0.000 0.000) 0.312 5.619 ( 1.804 -0.000 0.000) 1.804 5.637 ( 0.985 -0.000 0.000) 0.985 5.664 ( 1.874 -0.000 0.000) 1.874 5.678 ( 0.552 -0.000 0.000) 0.552 5.722 ( 2.402 -0.000 0.000) 2.402 5.799 ( 4.764 -0.000 0.000) 4.764 5.889 ( -7.759 0.000 -0.000) 7.759 5.966 ( -3.877 0.000 -0.000) 3.877 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 5.774 -7.942 0.000) 9.819 0.961 ( 7.942 -5.774 0.000) 9.819 1.052 ( 6.570 -11.185 0.000) 12.972 1.052 ( 11.185 -6.570 0.000) 12.972 1.686 ( -5.537 -2.461 0.000) 6.059 1.686 ( 2.461 5.537 0.000) 6.059 1.734 ( -4.074 -2.108 0.000) 4.587 1.734 ( 2.108 4.074 0.000) 4.587 1.879 ( 6.727 -6.838 0.000) 9.592 1.879 ( 6.838 -6.727 0.000) 9.592 2.022 ( -4.057 1.808 0.000) 4.442 2.022 ( -1.808 4.057 -0.000) 4.442 2.090 ( 1.289 -7.947 0.000) 8.051 2.090 ( 7.947 -1.289 0.000) 8.051 2.170 ( -1.508 -1.309 -0.000) 1.997 2.170 ( 1.309 1.508 0.000) 1.997 2.246 ( -3.734 0.839 0.000) 3.827 2.246 ( -0.839 3.734 0.000) 3.827 2.287 ( 1.604 -1.614 0.000) 2.275 2.287 ( 1.614 -1.604 0.000) 2.275 2.360 ( -0.168 -1.887 0.000) 1.895 2.360 ( 1.887 0.168 0.000) 1.895 2.473 ( 2.211 -2.353 0.000) 3.228 2.473 ( 2.353 -2.211 0.000) 3.228 2.520 ( 0.159 -0.697 0.000) 0.715 2.520 ( 0.697 -0.159 0.000) 0.715 2.548 ( 0.325 -1.704 0.000) 1.735 2.548 ( 1.704 -0.325 0.000) 1.735 2.609 ( 0.611 -1.093 0.000) 1.252 2.609 ( 1.093 -0.611 0.000) 1.252 2.693 ( 0.822 -2.138 0.000) 2.291 2.693 ( 2.138 -0.822 0.000) 2.291 2.771 ( 3.761 -4.518 0.000) 5.879 2.771 ( 4.518 -3.761 0.000) 5.879 2.932 ( -0.872 -2.626 0.000) 2.767 2.932 ( 2.626 0.872 0.000) 2.767 3.006 ( -0.390 0.286 0.000) 0.483 3.006 ( -0.286 0.390 0.000) 0.483 3.067 ( -0.912 -0.488 0.000) 1.034 3.067 ( 0.488 0.912 0.000) 1.034 3.179 ( -0.384 0.244 0.000) 0.455 3.179 ( -0.244 0.384 0.000) 0.455 3.188 ( -2.813 1.076 -0.000) 3.012 3.188 ( -1.076 2.813 0.000) 3.012 3.264 ( -0.240 -0.893 0.000) 0.924 3.264 ( 0.893 0.240 0.000) 0.924 3.303 ( -1.784 -0.654 0.000) 1.900 3.303 ( 0.654 1.784 0.000) 1.900 3.427 ( -1.584 1.015 0.000) 1.881 3.427 ( -1.015 1.584 0.000) 1.881 3.475 ( -3.027 -0.443 -0.000) 3.059 3.475 ( 0.443 3.027 0.000) 3.059 3.540 ( -1.497 0.915 0.000) 1.755 3.540 ( -0.915 1.497 0.000) 1.755 3.652 ( -1.181 -0.822 0.000) 1.439 3.652 ( 0.822 1.181 0.000) 1.439 3.739 ( -1.146 0.626 -0.000) 1.306 3.739 ( -0.626 1.146 -0.000) 1.306 3.804 ( 0.596 -0.836 0.000) 1.027 3.804 ( 0.836 -0.596 0.000) 1.027 3.907 ( -3.122 -0.137 -0.000) 3.125 3.907 ( 0.137 3.122 0.000) 3.125 3.995 ( -1.342 0.353 -0.000) 1.388 3.995 ( -0.353 1.342 -0.000) 1.388 4.033 ( -7.503 1.648 0.000) 7.682 4.033 ( -1.648 7.503 -0.000) 7.682 4.065 ( -5.388 2.125 0.000) 5.792 4.065 ( -2.125 5.388 0.000) 5.792 4.191 ( -5.565 3.168 -0.000) 6.404 4.191 ( -3.168 5.565 -0.000) 6.404 4.233 ( -3.370 2.851 0.000) 4.414 4.233 ( -2.851 3.370 0.000) 4.414 4.288 ( -6.542 5.008 0.000) 8.239 4.288 ( -5.008 6.542 0.000) 8.239 4.324 ( -3.834 -0.221 -0.000) 3.840 4.324 ( 0.221 3.834 0.000) 3.840 4.382 ( -1.831 -0.328 -0.000) 1.861 4.382 ( 0.328 1.831 0.000) 1.861 4.422 ( -0.164 -1.458 0.000) 1.468 4.422 ( 1.458 0.164 0.000) 1.468 4.476 ( -1.507 -2.021 -0.000) 2.521 4.476 ( 2.021 1.507 0.000) 2.521 4.552 ( -1.299 -0.512 0.000) 1.397 4.552 ( 0.512 1.299 0.000) 1.397 4.619 ( -0.132 -0.767 0.000) 0.778 4.619 ( 0.767 0.132 0.000) 0.778 4.692 ( -1.652 -3.059 0.000) 3.476 4.692 ( 3.059 1.652 0.000) 3.476 4.783 ( 1.152 -6.633 0.000) 6.733 4.783 ( 6.633 -1.152 0.000) 6.733 4.906 ( -0.844 -4.521 0.000) 4.599 4.906 ( 4.521 0.844 0.000) 4.599 4.943 ( -0.424 -2.437 0.000) 2.474 4.943 ( 2.437 0.424 0.000) 2.474 4.987 ( 1.925 -2.132 0.000) 2.873 4.987 ( 2.132 -1.925 0.000) 2.873 5.042 ( 1.482 -1.579 0.000) 2.165 5.042 ( 1.579 -1.482 0.000) 2.165 5.159 ( 1.784 -2.490 0.000) 3.063 5.159 ( 2.490 -1.784 0.000) 3.063 5.239 ( 0.756 -3.020 0.000) 3.113 5.239 ( 3.020 -0.756 0.000) 3.113 5.278 ( -0.897 -1.587 0.000) 1.823 5.278 ( 1.587 0.897 0.000) 1.823 5.384 ( 1.281 -1.519 0.000) 1.987 5.384 ( 1.519 -1.281 0.000) 1.987 5.400 ( -0.947 -1.273 -0.000) 1.586 5.400 ( 1.273 0.947 0.000) 1.586 5.483 ( -0.385 -1.587 0.000) 1.633 5.483 ( 1.587 0.385 0.000) 1.633 5.525 ( -0.802 -1.498 0.000) 1.699 5.525 ( 1.498 0.802 0.000) 1.699 5.628 ( -0.633 -0.286 0.000) 0.695 5.628 ( 0.286 0.633 0.000) 0.695 5.664 ( -0.004 -1.691 0.000) 1.691 5.664 ( 1.691 0.004 0.000) 1.691 5.698 ( 0.032 -2.497 0.000) 2.497 5.698 ( 2.497 -0.032 0.000) 2.497 5.986 ( -4.875 3.780 0.000) 6.169 5.986 ( -3.780 4.875 0.000) 6.169 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 5.761 -0.000 0.000) 5.761 0.909 ( 5.631 -0.000 0.000) 5.631 0.919 ( 9.767 -0.000 0.000) 9.767 0.994 ( 12.266 -0.000 0.000) 12.266 1.635 ( -1.853 0.000 -0.000) 1.853 1.677 ( -6.802 0.000 -0.000) 6.802 1.719 ( 12.256 -0.000 0.000) 12.256 1.797 ( -0.709 0.000 -0.000) 0.709 1.844 ( 1.501 -0.000 0.000) 1.501 1.904 ( 3.088 -0.000 0.000) 3.088 1.915 ( -0.600 0.000 -0.000) 0.600 2.057 ( -3.395 0.000 -0.000) 3.395 2.069 ( 9.602 -0.000 0.000) 9.602 2.120 ( 0.011 -0.000 0.000) 0.011 2.138 ( -1.050 0.000 -0.000) 1.050 2.154 ( -2.580 0.000 -0.000) 2.580 2.248 ( -3.233 0.000 -0.000) 3.233 2.259 ( 4.124 -0.000 0.000) 4.124 2.262 ( 6.424 -0.000 0.000) 6.424 2.304 ( 0.120 -0.000 0.000) 0.120 2.344 ( -4.668 0.000 -0.000) 4.668 2.388 ( -3.314 0.000 -0.000) 3.314 2.409 ( 3.913 -0.000 0.000) 3.913 2.486 ( 1.069 -0.000 0.000) 1.069 2.489 ( 2.153 -0.000 0.000) 2.153 2.525 ( 0.628 -0.000 0.000) 0.628 2.529 ( 3.820 -0.000 0.000) 3.820 2.584 ( -2.109 0.000 -0.000) 2.109 2.589 ( 3.881 -0.000 0.000) 3.881 2.608 ( -1.441 0.000 -0.000) 1.441 2.632 ( 1.157 -0.000 0.000) 1.157 2.694 ( 0.115 -0.000 0.000) 0.115 2.714 ( 6.967 -0.000 0.000) 6.967 2.745 ( 4.061 -0.000 0.000) 4.061 2.895 ( -0.065 0.000 -0.000) 0.065 2.954 ( 4.350 -0.000 0.000) 4.350 2.999 ( -1.350 0.000 -0.000) 1.350 3.028 ( -0.032 0.000 -0.000) 0.032 3.045 ( -1.712 0.000 -0.000) 1.712 3.074 ( 0.733 -0.000 0.000) 0.733 3.177 ( -1.249 0.000 -0.000) 1.249 3.185 ( -0.444 0.000 -0.000) 0.444 3.205 ( -4.221 0.000 -0.000) 4.221 3.206 ( -1.029 0.000 -0.000) 1.029 3.250 ( 2.199 -0.000 0.000) 2.199 3.270 ( -3.372 0.000 -0.000) 3.372 3.295 ( -1.301 0.000 -0.000) 1.301 3.308 ( 2.550 -0.000 0.000) 2.550 3.435 ( -1.567 0.000 -0.000) 1.567 3.461 ( -3.874 0.000 -0.000) 3.874 3.462 ( -1.054 0.000 -0.000) 1.054 3.525 ( -1.177 0.000 -0.000) 1.177 3.537 ( -0.448 0.000 -0.000) 0.448 3.563 ( -1.691 0.000 -0.000) 1.691 3.647 ( -2.679 0.000 -0.000) 2.679 3.666 ( 0.224 -0.000 0.000) 0.224 3.739 ( -0.157 0.000 -0.000) 0.157 3.752 ( 0.521 -0.000 0.000) 0.521 3.788 ( 0.302 -0.000 0.000) 0.302 3.795 ( 0.397 -0.000 0.000) 0.397 3.894 ( -3.466 0.000 -0.000) 3.466 3.938 ( -0.891 0.000 -0.000) 0.891 3.987 ( -2.756 0.000 -0.000) 2.756 4.013 ( 0.793 -0.000 0.000) 0.793 4.065 ( -5.118 0.000 -0.000) 5.118 4.065 ( -7.541 0.000 -0.000) 7.541 4.133 ( -3.896 0.000 -0.000) 3.896 4.148 ( -0.630 0.000 -0.000) 0.630 4.228 ( -2.252 0.000 -0.000) 2.252 4.231 ( -5.082 0.000 -0.000) 5.082 4.255 ( -3.228 0.000 -0.000) 3.228 4.308 ( -1.023 0.000 -0.000) 1.023 4.309 ( -5.953 0.000 -0.000) 5.953 4.326 ( -0.627 0.000 -0.000) 0.627 4.350 ( -0.532 0.000 -0.000) 0.532 4.354 ( 0.146 -0.000 0.000) 0.146 4.380 ( 0.499 -0.000 0.000) 0.499 4.413 ( -0.049 0.000 -0.000) 0.049 4.466 ( 1.812 -0.000 0.000) 1.812 4.468 ( -2.860 0.000 -0.000) 2.860 4.474 ( -2.237 0.000 -0.000) 2.237 4.503 ( -3.562 0.000 -0.000) 3.562 4.506 ( -0.144 0.000 -0.000) 0.144 4.552 ( -2.517 0.000 -0.000) 2.517 4.611 ( -0.553 0.000 -0.000) 0.553 4.612 ( 0.281 -0.000 0.000) 0.281 4.659 ( 3.051 -0.000 0.000) 3.051 4.672 ( 1.698 -0.000 0.000) 1.698 4.715 ( 3.937 -0.000 0.000) 3.937 4.775 ( 7.953 -0.000 0.000) 7.953 4.829 ( -3.213 0.000 -0.000) 3.213 4.916 ( -3.672 0.000 -0.000) 3.672 4.926 ( 2.059 -0.000 0.000) 2.059 4.956 ( 2.295 -0.000 0.000) 2.295 4.974 ( 2.339 -0.000 0.000) 2.339 4.988 ( 3.228 -0.000 0.000) 3.228 5.001 ( 1.502 -0.000 0.000) 1.502 5.015 ( 2.229 -0.000 0.000) 2.229 5.127 ( 0.364 -0.000 0.000) 0.364 5.140 ( 1.708 -0.000 0.000) 1.708 5.203 ( 1.727 -0.000 0.000) 1.727 5.236 ( 3.670 -0.000 0.000) 3.670 5.249 ( -0.187 0.000 -0.000) 0.187 5.299 ( 2.055 -0.000 0.000) 2.055 5.341 ( 2.205 -0.000 0.000) 2.205 5.362 ( 3.254 -0.000 0.000) 3.254 5.399 ( -1.393 0.000 -0.000) 1.393 5.416 ( 0.430 -0.000 0.000) 0.430 5.463 ( 0.456 -0.000 0.000) 0.456 5.486 ( -1.032 0.000 -0.000) 1.032 5.509 ( 2.343 -0.000 0.000) 2.343 5.526 ( 0.089 -0.000 0.000) 0.089 5.619 ( -1.042 0.000 -0.000) 1.042 5.627 ( -0.163 0.000 -0.000) 0.163 5.653 ( 0.482 -0.000 0.000) 0.482 5.664 ( 0.022 -0.000 0.000) 0.022 5.668 ( 2.453 -0.000 0.000) 2.453 5.713 ( 3.935 -0.000 0.000) 3.935 6.024 ( -5.776 0.000 -0.000) 5.776 6.042 ( -3.742 0.000 -0.000) 3.742 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 -0.000 -0.000) 0.000 0.818 ( 0.000 -0.000 -0.000) 0.000 0.851 ( -0.000 0.000 0.000) 0.000 0.851 ( -0.000 0.000 0.000) 0.000 1.590 ( 0.000 -0.000 -37.260) 37.260 1.590 ( -0.000 0.000 37.260) 37.260 1.812 ( -0.000 0.000 0.000) 0.000 1.812 ( -0.000 0.000 0.000) 0.000 1.871 ( 0.000 -0.000 -0.617) 0.617 1.871 ( -0.000 0.000 0.617) 0.617 1.925 ( -0.000 0.000 0.000) 0.000 1.925 ( -0.000 0.000 0.000) 0.000 2.132 ( 0.000 -0.000 -2.428) 2.428 2.132 ( -0.000 0.000 2.428) 2.428 2.147 ( -0.000 0.000 0.000) 0.000 2.147 ( -0.000 0.000 0.000) 0.000 2.188 ( 0.000 -0.000 -1.497) 1.497 2.188 ( -0.000 0.000 1.497) 1.497 2.290 ( -0.000 0.000 0.000) 0.000 2.290 ( -0.000 0.000 0.000) 0.000 2.387 ( 0.000 -0.000 -1.040) 1.040 2.387 ( -0.000 0.000 1.040) 1.040 2.458 ( -0.000 0.000 0.000) 0.000 2.458 ( -0.000 0.000 0.000) 0.000 2.491 ( -0.000 0.000 0.000) 0.000 2.491 ( -0.000 0.000 0.000) 0.000 2.527 ( 0.000 -0.000 -7.998) 7.998 2.527 ( -0.000 0.000 7.998) 7.998 2.605 ( -0.000 0.000 0.000) 0.000 2.605 ( -0.000 0.000 0.000) 0.000 2.632 ( 0.000 -0.000 -6.004) 6.004 2.632 ( -0.000 0.000 6.004) 6.004 2.695 ( -0.000 0.000 0.000) 0.000 2.695 ( -0.000 0.000 0.000) 0.000 2.903 ( -0.000 0.000 0.000) 0.000 2.903 ( -0.000 0.000 0.000) 0.000 3.023 ( 0.000 -0.000 -1.725) 1.725 3.023 ( -0.000 0.000 1.725) 1.725 3.060 ( -0.000 0.000 0.000) 0.000 3.060 ( -0.000 0.000 0.000) 0.000 3.189 ( 0.000 -0.000 -0.809) 0.809 3.189 ( -0.000 0.000 0.809) 0.809 3.227 ( -0.000 0.000 0.000) 0.000 3.227 ( -0.000 0.000 0.000) 0.000 3.269 ( 0.000 -0.000 -1.515) 1.515 3.269 ( -0.000 0.000 1.515) 1.515 3.279 ( -0.000 0.000 0.000) 0.000 3.279 ( -0.000 0.000 0.000) 0.000 3.471 ( 0.000 -0.000 -1.970) 1.970 3.471 ( -0.000 0.000 1.970) 1.970 3.535 ( -0.000 0.000 0.000) 0.000 3.535 ( -0.000 0.000 0.000) 0.000 3.548 ( 0.000 -0.000 -0.841) 0.841 3.548 ( -0.000 0.000 0.841) 0.841 3.679 ( 0.000 -0.000 -3.738) 3.738 3.679 ( -0.000 0.000 3.738) 3.738 3.741 ( 0.000 -0.000 -1.153) 1.153 3.741 ( -0.000 0.000 1.153) 1.153 3.782 ( -0.000 0.000 0.000) 0.000 3.782 ( -0.000 0.000 0.000) 0.000 3.927 ( -0.000 0.000 0.000) 0.000 3.927 ( -0.000 0.000 0.000) 0.000 4.004 ( -0.000 0.000 0.000) 0.000 4.004 ( -0.000 0.000 0.000) 0.000 4.156 ( -0.000 0.000 0.000) 0.000 4.156 ( -0.000 0.000 0.000) 0.000 4.175 ( -0.000 0.000 0.000) 0.000 4.175 ( -0.000 0.000 0.000) 0.000 4.244 ( 0.000 -0.000 -0.454) 0.454 4.244 ( -0.000 0.000 0.454) 0.454 4.305 ( 0.000 -0.000 -2.297) 2.297 4.305 ( -0.000 0.000 2.297) 2.297 4.349 ( -0.000 0.000 0.000) 0.000 4.349 ( -0.000 0.000 0.000) 0.000 4.370 ( 0.000 -0.000 -2.965) 2.965 4.370 ( -0.000 0.000 2.965) 2.965 4.383 ( -0.000 0.000 0.000) 0.000 4.383 ( -0.000 0.000 0.000) 0.000 4.516 ( -0.000 0.000 0.000) 0.000 4.516 ( -0.000 0.000 0.000) 0.000 4.521 ( 0.000 -0.000 -4.463) 4.463 4.521 ( -0.000 0.000 4.463) 4.463 4.583 ( -0.000 0.000 0.000) 0.000 4.583 ( -0.000 0.000 0.000) 0.000 4.590 ( 0.000 -0.000 -1.378) 1.378 4.590 ( -0.000 0.000 1.378) 1.378 4.636 ( 0.000 -0.000 -1.087) 1.087 4.636 ( -0.000 0.000 1.087) 1.087 4.646 ( -0.000 0.000 0.000) 0.000 4.646 ( -0.000 0.000 0.000) 0.000 4.907 ( -0.000 0.000 0.000) 0.000 4.907 ( -0.000 0.000 0.000) 0.000 4.916 ( 0.000 -0.000 -1.042) 1.042 4.916 ( -0.000 0.000 1.042) 1.042 4.968 ( -0.000 0.000 0.000) 0.000 4.968 ( -0.000 0.000 0.000) 0.000 4.986 ( -0.000 0.000 0.000) 0.000 4.986 ( -0.000 0.000 0.000) 0.000 5.122 ( 0.000 -0.000 -0.254) 0.254 5.122 ( -0.000 0.000 0.254) 0.254 5.180 ( 0.000 -0.000 -0.236) 0.236 5.180 ( -0.000 0.000 0.236) 0.236 5.256 ( 0.000 -0.000 -5.046) 5.046 5.256 ( -0.000 0.000 5.046) 5.046 5.315 ( 0.000 -0.000 -3.349) 3.349 5.315 ( -0.000 0.000 3.349) 3.349 5.414 ( -0.000 0.000 0.000) 0.000 5.414 ( -0.000 0.000 0.000) 0.000 5.468 ( -0.000 0.000 0.000) 0.000 5.468 ( -0.000 0.000 0.000) 0.000 5.508 ( 0.000 -0.000 -1.175) 1.175 5.508 ( -0.000 0.000 1.175) 1.175 5.630 ( 0.000 -0.000 -2.457) 2.457 5.630 ( -0.000 0.000 2.457) 2.457 5.644 ( -0.000 0.000 0.000) 0.000 5.644 ( -0.000 0.000 0.000) 0.000 5.673 ( 0.000 -0.000 -1.451) 1.451 5.673 ( -0.000 0.000 1.451) 1.451 6.085 ( 0.000 -0.000 -2.457) 2.457 6.085 ( -0.000 0.000 2.457) 2.457 =================== 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 3/17280 10.0 353.767 353.767 292.388 0.000 -0.000 -0.000 3/17280 20.0 54.450 54.450 43.573 0.000 -0.000 -0.000 3/17280 30.0 17.904 17.904 14.713 0.000 -0.000 -0.000 3/17280 40.0 9.061 9.061 7.500 0.000 -0.000 -0.000 3/17280 50.0 5.779 5.779 4.762 0.000 -0.000 -0.000 3/17280 60.0 4.202 4.202 3.431 0.000 -0.000 -0.000 3/17280 70.0 3.305 3.305 2.671 0.000 -0.000 -0.000 3/17280 80.0 2.734 2.734 2.187 0.000 -0.000 -0.000 3/17280 90.0 2.340 2.340 1.855 0.000 -0.000 -0.000 3/17280 100.0 2.050 2.050 1.613 0.000 -0.000 -0.000 3/17280 110.0 1.828 1.828 1.428 0.000 -0.000 -0.000 3/17280 120.0 1.652 1.652 1.283 0.000 -0.000 -0.000 3/17280 130.0 1.509 1.509 1.166 0.000 -0.000 -0.000 3/17280 140.0 1.389 1.389 1.070 0.000 -0.000 -0.000 3/17280 150.0 1.288 1.288 0.988 0.000 -0.000 -0.000 3/17280 160.0 1.202 1.202 0.919 0.000 -0.000 -0.000 3/17280 170.0 1.126 1.126 0.859 0.000 -0.000 -0.000 3/17280 180.0 1.060 1.060 0.807 0.000 -0.000 -0.000 3/17280 190.0 1.002 1.002 0.761 0.000 -0.000 -0.000 3/17280 200.0 0.949 0.949 0.720 0.000 -0.000 -0.000 3/17280 210.0 0.902 0.902 0.683 0.000 -0.000 -0.000 3/17280 220.0 0.860 0.860 0.650 0.000 -0.000 -0.000 3/17280 230.0 0.822 0.822 0.620 0.000 -0.000 -0.000 3/17280 240.0 0.787 0.787 0.593 0.000 -0.000 -0.000 3/17280 250.0 0.754 0.754 0.568 0.000 -0.000 -0.000 3/17280 260.0 0.725 0.725 0.545 0.000 -0.000 -0.000 3/17280 270.0 0.697 0.697 0.524 0.000 -0.000 -0.000 3/17280 280.0 0.672 0.672 0.505 0.000 -0.000 -0.000 3/17280 290.0 0.649 0.649 0.487 0.000 -0.000 -0.000 3/17280 300.0 0.627 0.627 0.470 0.000 -0.000 -0.000 3/17280 310.0 0.606 0.606 0.454 0.000 -0.000 -0.000 3/17280 320.0 0.587 0.587 0.440 0.000 -0.000 -0.000 3/17280 330.0 0.569 0.569 0.426 0.000 -0.000 -0.000 3/17280 340.0 0.552 0.552 0.413 0.000 -0.000 -0.000 3/17280 350.0 0.536 0.536 0.401 0.000 -0.000 -0.000 3/17280 360.0 0.521 0.521 0.390 0.000 -0.000 -0.000 3/17280 370.0 0.507 0.507 0.379 0.000 -0.000 -0.000 3/17280 380.0 0.494 0.494 0.369 0.000 -0.000 -0.000 3/17280 390.0 0.481 0.481 0.359 0.000 -0.000 -0.000 3/17280 400.0 0.469 0.469 0.350 0.000 -0.000 -0.000 3/17280 410.0 0.458 0.458 0.342 0.000 -0.000 -0.000 3/17280 420.0 0.447 0.447 0.333 0.000 -0.000 -0.000 3/17280 430.0 0.436 0.436 0.325 0.000 -0.000 -0.000 3/17280 440.0 0.426 0.426 0.318 0.000 -0.000 -0.000 3/17280 450.0 0.417 0.417 0.311 0.000 -0.000 -0.000 3/17280 460.0 0.408 0.408 0.304 0.000 -0.000 -0.000 3/17280 470.0 0.399 0.399 0.297 0.000 -0.000 -0.000 3/17280 480.0 0.391 0.391 0.291 0.000 -0.000 -0.000 3/17280 490.0 0.383 0.383 0.285 0.000 -0.000 -0.000 3/17280 500.0 0.375 0.375 0.279 0.000 -0.000 -0.000 3/17280 510.0 0.368 0.368 0.274 0.000 -0.000 -0.000 3/17280 520.0 0.361 0.361 0.269 0.000 -0.000 -0.000 3/17280 530.0 0.354 0.354 0.263 0.000 -0.000 -0.000 3/17280 540.0 0.347 0.347 0.259 0.000 -0.000 -0.000 3/17280 550.0 0.341 0.341 0.254 0.000 -0.000 -0.000 3/17280 560.0 0.335 0.335 0.249 0.000 -0.000 -0.000 3/17280 570.0 0.329 0.329 0.245 0.000 -0.000 -0.000 3/17280 580.0 0.323 0.323 0.241 0.000 -0.000 -0.000 3/17280 590.0 0.318 0.318 0.236 0.000 -0.000 -0.000 3/17280 600.0 0.313 0.313 0.232 0.000 -0.000 -0.000 3/17280 610.0 0.307 0.307 0.229 0.000 -0.000 -0.000 3/17280 620.0 0.302 0.302 0.225 0.000 -0.000 -0.000 3/17280 630.0 0.298 0.298 0.221 0.000 -0.000 -0.000 3/17280 640.0 0.293 0.293 0.218 0.000 -0.000 -0.000 3/17280 650.0 0.289 0.289 0.215 0.000 -0.000 -0.000 3/17280 660.0 0.284 0.284 0.211 0.000 -0.000 -0.000 3/17280 670.0 0.280 0.280 0.208 0.000 -0.000 -0.000 3/17280 680.0 0.276 0.276 0.205 0.000 -0.000 -0.000 3/17280 690.0 0.272 0.272 0.202 0.000 -0.000 -0.000 3/17280 700.0 0.268 0.268 0.199 0.000 -0.000 -0.000 3/17280 710.0 0.264 0.264 0.196 0.000 -0.000 -0.000 3/17280 720.0 0.261 0.261 0.194 0.000 -0.000 -0.000 3/17280 730.0 0.257 0.257 0.191 0.000 -0.000 -0.000 3/17280 740.0 0.253 0.253 0.188 0.000 -0.000 -0.000 3/17280 750.0 0.250 0.250 0.186 0.000 -0.000 -0.000 3/17280 760.0 0.247 0.247 0.183 0.000 -0.000 -0.000 3/17280 770.0 0.244 0.244 0.181 0.000 -0.000 -0.000 3/17280 780.0 0.241 0.241 0.179 0.000 -0.000 -0.000 3/17280 790.0 0.237 0.237 0.176 0.000 -0.000 -0.000 3/17280 800.0 0.234 0.234 0.174 0.000 -0.000 -0.000 3/17280 810.0 0.232 0.232 0.172 0.000 -0.000 -0.000 3/17280 820.0 0.229 0.229 0.170 0.000 -0.000 -0.000 3/17280 830.0 0.226 0.226 0.168 0.000 -0.000 -0.000 3/17280 840.0 0.223 0.223 0.166 0.000 -0.000 -0.000 3/17280 850.0 0.221 0.221 0.164 0.000 -0.000 -0.000 3/17280 860.0 0.218 0.218 0.162 0.000 -0.000 -0.000 3/17280 870.0 0.216 0.216 0.160 0.000 -0.000 -0.000 3/17280 880.0 0.213 0.213 0.158 0.000 -0.000 -0.000 3/17280 890.0 0.211 0.211 0.157 0.000 -0.000 -0.000 3/17280 900.0 0.208 0.208 0.155 0.000 -0.000 -0.000 3/17280 910.0 0.206 0.206 0.153 0.000 -0.000 -0.000 3/17280 920.0 0.204 0.204 0.151 0.000 -0.000 -0.000 3/17280 930.0 0.202 0.202 0.150 0.000 -0.000 -0.000 3/17280 940.0 0.200 0.200 0.148 0.000 -0.000 -0.000 3/17280 950.0 0.198 0.198 0.147 0.000 -0.000 -0.000 3/17280 960.0 0.195 0.195 0.145 0.000 -0.000 -0.000 3/17280 970.0 0.193 0.193 0.144 0.000 -0.000 -0.000 3/17280 980.0 0.192 0.192 0.142 0.000 -0.000 -0.000 3/17280 990.0 0.190 0.190 0.141 0.000 -0.000 -0.000 3/17280 1000.0 0.188 0.188 0.139 0.000 -0.000 -0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:20:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|