----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:36:34]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.577340451177538 0.000000000000000 0.000000000000000 b 0.000000000000000 5.948646749999999 0.000000000000000 c -0.049874229531426 0.000000000000000 10.644332163412393 Atomic positions (fractional): *1 K 0.96389005005745 0.98375574753358 0.64029933694084 39.098 2 K 0.03610994994255 0.01624425246642 0.35970066305916 39.098 3 K 0.96389005005745 0.51624425246642 0.14029933694084 39.098 4 K 0.03610994994255 0.48375574753358 0.85970066305916 39.098 *5 Na 0.69463436008724 0.68131852152305 0.83361183637478 22.990 *6 Na 0.92029630990916 0.55823447071231 0.42997773314159 22.990 *7 Na 0.32262673531149 0.71438670626711 0.79384201671207 22.990 8 Na 0.69463436008724 0.81868147847695 0.33361183637478 22.990 9 Na 0.30536563991276 0.18131852152305 0.66638816362522 22.990 *10 Na 0.79390420157252 0.59862072200687 0.09115655945365 22.990 *11 Na 0.36518764326616 0.16517879242343 0.92071455612174 22.990 12 Na 0.30536563991276 0.31868147847695 0.16638816362522 22.990 13 Na 0.63481235673383 0.66517879242343 0.57928544387826 22.990 14 Na 0.32262673531149 0.78561329373289 0.29384201671207 22.990 15 Na 0.36518764326616 0.33482120757658 0.42071455612174 22.990 16 Na 0.92029630990916 0.94176552928769 0.92997773314159 22.990 *17 Na 0.47121676720531 0.33225163572837 0.68634657560140 22.990 18 Na 0.20609579842748 0.40137927799313 0.90884344054635 22.990 19 Na 0.52878323279469 0.83225163572837 0.81365342439860 22.990 *20 Na 0.24641442126570 0.85511677113467 0.04112515572780 22.990 21 Na 0.07970369009084 0.44176552928769 0.57002226685841 22.990 22 Na 0.75358557873430 0.14488322886533 0.95887484427220 22.990 23 Na 0.47121676720531 0.16774836427163 0.18634657560140 22.990 24 Na 0.24641442126570 0.64488322886533 0.54112515572780 22.990 25 Na 0.20609579842748 0.09862072200686 0.40884344054635 22.990 26 Na 0.67737326468851 0.21438670626711 0.70615798328793 22.990 27 Na 0.07970369009084 0.05823447071231 0.07002226685841 22.990 28 Na 0.79390420157252 0.90137927799313 0.59115655945365 22.990 29 Na 0.75358557873430 0.35511677113467 0.45887484427220 22.990 30 Na 0.67737326468851 0.28561329373289 0.20615798328793 22.990 31 Na 0.52878323279469 0.66774836427163 0.31365342439860 22.990 32 Na 0.63481235673383 0.83482120757657 0.07928544387826 22.990 *33 Pb 0.57734922384456 0.31705418221264 0.94116435766823 207.200 34 Pb 0.42265077615544 0.68294581778736 0.05883564233177 207.200 *35 Pb 0.14286423802364 0.93343035385544 0.74896958200711 207.200 36 Pb 0.14286423802364 0.56656964614456 0.24896958200711 207.200 37 Pb 0.85713576197636 0.06656964614456 0.25103041799289 207.200 38 Pb 0.57734922384456 0.18294581778736 0.44116435766823 207.200 39 Pb 0.42265077615544 0.81705418221264 0.55883564233177 207.200 40 Pb 0.85713576197636 0.43343035385544 0.75103041799289 207.200 *41 O 0.88146220762395 0.56582966694314 0.92803571266391 15.999 *42 O 0.41696535787987 0.98938209474468 0.74153377002101 15.999 43 O 0.11853779237605 0.43417033305686 0.07196428733609 15.999 *44 O 0.04737438568015 0.98479658147497 0.86124313659940 15.999 45 O 0.58303464212013 0.01061790525532 0.25846622997899 15.999 *46 O 0.83314236179758 0.09167063459925 0.77917781618508 15.999 47 O 0.16685763820242 0.90832936540076 0.22082218381492 15.999 *48 O 0.24052946087582 0.04450437894250 0.84450061093691 15.999 49 O 0.75947053912418 0.95549562105750 0.15549938906309 15.999 *50 O 0.63803681449095 0.48648358791650 0.38244553680808 15.999 51 O 0.41696535787987 0.51061790525532 0.24153377002101 15.999 52 O 0.75947053912418 0.54450437894250 0.65549938906309 15.999 53 O 0.24052946087582 0.45549562105750 0.34450061093691 15.999 54 O 0.36196318550905 0.51351641208350 0.61755446319192 15.999 55 O 0.58303464212013 0.48938209474468 0.75846622997899 15.999 *56 O 0.31976948534376 0.97379249898940 0.48376432851154 15.999 57 O 0.36196318550905 0.98648358791650 0.11755446319192 15.999 58 O 0.95262561431985 0.48479658147497 0.63875686340060 15.999 59 O 0.88146220762395 0.93417033305686 0.42803571266391 15.999 60 O 0.31976948534376 0.52620750101060 0.98376432851154 15.999 61 O 0.68023051465624 0.02620750101060 0.51623567148846 15.999 62 O 0.04737438568015 0.51520341852503 0.36124313659940 15.999 63 O 0.95262561431985 0.01520341852503 0.13875686340060 15.999 64 O 0.11853779237605 0.06582966694314 0.57196428733609 15.999 65 O 0.63803681449095 0.01351641208350 0.88244553680808 15.999 66 O 0.16685763820242 0.59167063459924 0.72082218381492 15.999 67 O 0.68023051465624 0.47379249898940 0.01623567148846 15.999 68 O 0.83314236179758 0.40832936540075 0.27917781618508 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 17.577340451177538 0.000000000000000 0.000000000000000 b 0.000000000000000 5.948646749999999 0.000000000000000 c -0.049874229531426 0.000000000000000 10.644332163412393 Atomic positions (fractional): *1 K 0.96389005005745 0.98375574753358 0.64029933694084 39.098 > 1 2 K 0.03610994994255 0.01624425246642 0.35970066305916 39.098 > 2 3 K 0.96389005005745 0.51624425246642 0.14029933694084 39.098 > 3 4 K 0.03610994994255 0.48375574753358 0.85970066305916 39.098 > 4 *5 Na 0.69463436008724 0.68131852152305 0.83361183637478 22.990 > 5 *6 Na 0.92029630990916 0.55823447071231 0.42997773314159 22.990 > 6 *7 Na 0.32262673531149 0.71438670626711 0.79384201671207 22.990 > 7 8 Na 0.69463436008724 0.81868147847695 0.33361183637478 22.990 > 8 9 Na 0.30536563991276 0.18131852152305 0.66638816362522 22.990 > 9 *10 Na 0.79390420157252 0.59862072200687 0.09115655945365 22.990 > 10 *11 Na 0.36518764326616 0.16517879242343 0.92071455612174 22.990 > 11 12 Na 0.30536563991276 0.31868147847695 0.16638816362522 22.990 > 12 13 Na 0.63481235673383 0.66517879242343 0.57928544387826 22.990 > 13 14 Na 0.32262673531149 0.78561329373289 0.29384201671207 22.990 > 14 15 Na 0.36518764326616 0.33482120757658 0.42071455612174 22.990 > 15 16 Na 0.92029630990916 0.94176552928769 0.92997773314159 22.990 > 16 *17 Na 0.47121676720531 0.33225163572837 0.68634657560140 22.990 > 17 18 Na 0.20609579842748 0.40137927799313 0.90884344054635 22.990 > 18 19 Na 0.52878323279469 0.83225163572837 0.81365342439860 22.990 > 19 *20 Na 0.24641442126570 0.85511677113467 0.04112515572780 22.990 > 20 21 Na 0.07970369009084 0.44176552928769 0.57002226685841 22.990 > 21 22 Na 0.75358557873430 0.14488322886533 0.95887484427220 22.990 > 22 23 Na 0.47121676720531 0.16774836427163 0.18634657560140 22.990 > 23 24 Na 0.24641442126570 0.64488322886533 0.54112515572780 22.990 > 24 25 Na 0.20609579842748 0.09862072200686 0.40884344054635 22.990 > 25 26 Na 0.67737326468851 0.21438670626711 0.70615798328793 22.990 > 26 27 Na 0.07970369009084 0.05823447071231 0.07002226685841 22.990 > 27 28 Na 0.79390420157252 0.90137927799313 0.59115655945365 22.990 > 28 29 Na 0.75358557873430 0.35511677113467 0.45887484427220 22.990 > 29 30 Na 0.67737326468851 0.28561329373289 0.20615798328793 22.990 > 30 31 Na 0.52878323279469 0.66774836427163 0.31365342439860 22.990 > 31 32 Na 0.63481235673383 0.83482120757657 0.07928544387826 22.990 > 32 *33 Pb 0.57734922384456 0.31705418221264 0.94116435766823 207.200 > 33 34 Pb 0.42265077615544 0.68294581778736 0.05883564233177 207.200 > 34 *35 Pb 0.14286423802364 0.93343035385544 0.74896958200711 207.200 > 35 36 Pb 0.14286423802364 0.56656964614456 0.24896958200711 207.200 > 36 37 Pb 0.85713576197636 0.06656964614456 0.25103041799289 207.200 > 37 38 Pb 0.57734922384456 0.18294581778736 0.44116435766823 207.200 > 38 39 Pb 0.42265077615544 0.81705418221264 0.55883564233177 207.200 > 39 40 Pb 0.85713576197636 0.43343035385544 0.75103041799289 207.200 > 40 *41 O 0.88146220762395 0.56582966694314 0.92803571266391 15.999 > 41 *42 O 0.41696535787987 0.98938209474468 0.74153377002101 15.999 > 42 43 O 0.11853779237605 0.43417033305686 0.07196428733609 15.999 > 43 *44 O 0.04737438568015 0.98479658147497 0.86124313659940 15.999 > 44 45 O 0.58303464212013 0.01061790525532 0.25846622997899 15.999 > 45 *46 O 0.83314236179758 0.09167063459925 0.77917781618508 15.999 > 46 47 O 0.16685763820242 0.90832936540076 0.22082218381492 15.999 > 47 *48 O 0.24052946087582 0.04450437894250 0.84450061093691 15.999 > 48 49 O 0.75947053912418 0.95549562105750 0.15549938906309 15.999 > 49 *50 O 0.63803681449095 0.48648358791650 0.38244553680808 15.999 > 50 51 O 0.41696535787987 0.51061790525532 0.24153377002101 15.999 > 51 52 O 0.75947053912418 0.54450437894250 0.65549938906309 15.999 > 52 53 O 0.24052946087582 0.45549562105750 0.34450061093691 15.999 > 53 54 O 0.36196318550905 0.51351641208350 0.61755446319192 15.999 > 54 55 O 0.58303464212013 0.48938209474468 0.75846622997899 15.999 > 55 *56 O 0.31976948534376 0.97379249898940 0.48376432851154 15.999 > 56 57 O 0.36196318550905 0.98648358791650 0.11755446319192 15.999 > 57 58 O 0.95262561431985 0.48479658147497 0.63875686340060 15.999 > 58 59 O 0.88146220762395 0.93417033305686 0.42803571266391 15.999 > 59 60 O 0.31976948534376 0.52620750101060 0.98376432851154 15.999 > 60 61 O 0.68023051465624 0.02620750101060 0.51623567148846 15.999 > 61 62 O 0.04737438568015 0.51520341852503 0.36124313659940 15.999 > 62 63 O 0.95262561431985 0.01520341852503 0.13875686340060 15.999 > 63 64 O 0.11853779237605 0.06582966694314 0.57196428733609 15.999 > 64 65 O 0.63803681449095 0.01351641208350 0.88244553680808 15.999 > 65 66 O 0.16685763820242 0.59167063459924 0.72082218381492 15.999 > 66 67 O 0.68023051465624 0.47379249898940 0.01623567148846 15.999 > 67 68 O 0.83314236179758 0.40832936540075 0.27917781618508 15.999 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.577340451177538 0.000000000000000 0.000000000000000 b 0.000000000000000 11.897293499999998 0.000000000000000 c -0.049874229531426 0.000000000000000 10.644332163412393 Atomic positions (fractional): *1 K 0.96389005005745 0.49187787376679 0.64029933694084 39.098 > 1 2 K 0.96389005005745 0.99187787376679 0.64029933694084 39.098 > 1 3 K 0.03610994994255 0.00812212623321 0.35970066305916 39.098 > 2 4 K 0.03610994994255 0.50812212623321 0.35970066305916 39.098 > 2 5 K 0.96389005005745 0.25812212623321 0.14029933694084 39.098 > 3 6 K 0.96389005005745 0.75812212623321 0.14029933694084 39.098 > 3 7 K 0.03610994994255 0.24187787376679 0.85970066305916 39.098 > 4 8 K 0.03610994994255 0.74187787376679 0.85970066305916 39.098 > 4 *9 Na 0.69463436008724 0.34065926076153 0.83361183637478 22.990 > 5 10 Na 0.69463436008724 0.84065926076153 0.83361183637478 22.990 > 5 *11 Na 0.92029630990916 0.27911723535616 0.42997773314159 22.990 > 6 12 Na 0.92029630990916 0.77911723535616 0.42997773314159 22.990 > 6 *13 Na 0.32262673531149 0.35719335313355 0.79384201671207 22.990 > 7 14 Na 0.32262673531149 0.85719335313355 0.79384201671207 22.990 > 7 15 Na 0.69463436008724 0.40934073923847 0.33361183637478 22.990 > 8 16 Na 0.69463436008724 0.90934073923847 0.33361183637478 22.990 > 8 17 Na 0.30536563991276 0.09065926076153 0.66638816362522 22.990 > 9 18 Na 0.30536563991276 0.59065926076153 0.66638816362522 22.990 > 9 *19 Na 0.79390420157252 0.29931036100343 0.09115655945365 22.990 > 10 20 Na 0.79390420157252 0.79931036100343 0.09115655945365 22.990 > 10 *21 Na 0.36518764326616 0.08258939621171 0.92071455612174 22.990 > 11 22 Na 0.36518764326616 0.58258939621171 0.92071455612174 22.990 > 11 23 Na 0.30536563991276 0.15934073923847 0.16638816362522 22.990 > 12 24 Na 0.30536563991276 0.65934073923847 0.16638816362522 22.990 > 12 25 Na 0.63481235673383 0.33258939621171 0.57928544387826 22.990 > 13 26 Na 0.63481235673383 0.83258939621171 0.57928544387826 22.990 > 13 27 Na 0.32262673531149 0.39280664686645 0.29384201671207 22.990 > 14 28 Na 0.32262673531149 0.89280664686645 0.29384201671207 22.990 > 14 29 Na 0.36518764326616 0.16741060378829 0.42071455612174 22.990 > 15 30 Na 0.36518764326616 0.66741060378829 0.42071455612174 22.990 > 15 31 Na 0.92029630990916 0.47088276464384 0.92997773314159 22.990 > 16 32 Na 0.92029630990916 0.97088276464384 0.92997773314159 22.990 > 16 *33 Na 0.47121676720531 0.16612581786419 0.68634657560140 22.990 > 17 34 Na 0.47121676720531 0.66612581786419 0.68634657560140 22.990 > 17 35 Na 0.20609579842748 0.20068963899657 0.90884344054635 22.990 > 18 36 Na 0.20609579842748 0.70068963899657 0.90884344054635 22.990 > 18 37 Na 0.52878323279469 0.41612581786419 0.81365342439860 22.990 > 19 38 Na 0.52878323279469 0.91612581786419 0.81365342439860 22.990 > 19 *39 Na 0.24641442126570 0.42755838556733 0.04112515572780 22.990 > 20 40 Na 0.24641442126570 0.92755838556734 0.04112515572780 22.990 > 20 41 Na 0.07970369009084 0.22088276464384 0.57002226685841 22.990 > 21 42 Na 0.07970369009084 0.72088276464384 0.57002226685841 22.990 > 21 43 Na 0.75358557873430 0.07244161443267 0.95887484427220 22.990 > 22 44 Na 0.75358557873430 0.57244161443266 0.95887484427220 22.990 > 22 45 Na 0.47121676720531 0.08387418213581 0.18634657560140 22.990 > 23 46 Na 0.47121676720531 0.58387418213581 0.18634657560140 22.990 > 23 47 Na 0.24641442126570 0.32244161443267 0.54112515572780 22.990 > 24 48 Na 0.24641442126570 0.82244161443266 0.54112515572780 22.990 > 24 49 Na 0.20609579842748 0.04931036100343 0.40884344054635 22.990 > 25 50 Na 0.20609579842748 0.54931036100343 0.40884344054635 22.990 > 25 51 Na 0.67737326468851 0.10719335313355 0.70615798328793 22.990 > 26 52 Na 0.67737326468851 0.60719335313355 0.70615798328793 22.990 > 26 53 Na 0.07970369009084 0.02911723535616 0.07002226685841 22.990 > 27 54 Na 0.07970369009084 0.52911723535616 0.07002226685841 22.990 > 27 55 Na 0.79390420157252 0.45068963899657 0.59115655945365 22.990 > 28 56 Na 0.79390420157252 0.95068963899657 0.59115655945365 22.990 > 28 57 Na 0.75358557873430 0.17755838556733 0.45887484427220 22.990 > 29 58 Na 0.75358557873430 0.67755838556734 0.45887484427220 22.990 > 29 59 Na 0.67737326468851 0.14280664686645 0.20615798328793 22.990 > 30 60 Na 0.67737326468851 0.64280664686645 0.20615798328793 22.990 > 30 61 Na 0.52878323279469 0.33387418213581 0.31365342439860 22.990 > 31 62 Na 0.52878323279469 0.83387418213581 0.31365342439860 22.990 > 31 63 Na 0.63481235673383 0.41741060378829 0.07928544387826 22.990 > 32 64 Na 0.63481235673383 0.91741060378829 0.07928544387826 22.990 > 32 *65 Pb 0.57734922384456 0.15852709110632 0.94116435766823 207.200 > 33 66 Pb 0.57734922384456 0.65852709110632 0.94116435766823 207.200 > 33 67 Pb 0.42265077615544 0.34147290889368 0.05883564233177 207.200 > 34 68 Pb 0.42265077615544 0.84147290889368 0.05883564233177 207.200 > 34 *69 Pb 0.14286423802364 0.46671517692772 0.74896958200711 207.200 > 35 70 Pb 0.14286423802364 0.96671517692772 0.74896958200711 207.200 > 35 71 Pb 0.14286423802364 0.28328482307228 0.24896958200711 207.200 > 36 72 Pb 0.14286423802364 0.78328482307228 0.24896958200711 207.200 > 36 73 Pb 0.85713576197636 0.03328482307228 0.25103041799289 207.200 > 37 74 Pb 0.85713576197636 0.53328482307228 0.25103041799289 207.200 > 37 75 Pb 0.57734922384456 0.09147290889368 0.44116435766823 207.200 > 38 76 Pb 0.57734922384456 0.59147290889368 0.44116435766823 207.200 > 38 77 Pb 0.42265077615544 0.40852709110632 0.55883564233177 207.200 > 39 78 Pb 0.42265077615544 0.90852709110632 0.55883564233177 207.200 > 39 79 Pb 0.85713576197636 0.21671517692772 0.75103041799289 207.200 > 40 80 Pb 0.85713576197636 0.71671517692772 0.75103041799289 207.200 > 40 *81 O 0.88146220762395 0.28291483347157 0.92803571266391 15.999 > 41 82 O 0.88146220762395 0.78291483347157 0.92803571266391 15.999 > 41 *83 O 0.41696535787987 0.49469104737234 0.74153377002101 15.999 > 42 84 O 0.41696535787987 0.99469104737234 0.74153377002101 15.999 > 42 85 O 0.11853779237605 0.21708516652843 0.07196428733609 15.999 > 43 86 O 0.11853779237605 0.71708516652843 0.07196428733609 15.999 > 43 *87 O 0.04737438568015 0.49239829073749 0.86124313659940 15.999 > 44 88 O 0.04737438568015 0.99239829073749 0.86124313659940 15.999 > 44 89 O 0.58303464212013 0.00530895262766 0.25846622997899 15.999 > 45 90 O 0.58303464212013 0.50530895262766 0.25846622997899 15.999 > 45 *91 O 0.83314236179758 0.04583531729962 0.77917781618508 15.999 > 46 92 O 0.83314236179758 0.54583531729962 0.77917781618508 15.999 > 46 93 O 0.16685763820242 0.45416468270038 0.22082218381492 15.999 > 47 94 O 0.16685763820242 0.95416468270038 0.22082218381492 15.999 > 47 *95 O 0.24052946087582 0.02225218947125 0.84450061093691 15.999 > 48 96 O 0.24052946087582 0.52225218947125 0.84450061093691 15.999 > 48 97 O 0.75947053912418 0.47774781052875 0.15549938906309 15.999 > 49 98 O 0.75947053912418 0.97774781052875 0.15549938906309 15.999 > 49 *99 O 0.63803681449095 0.24324179395825 0.38244553680808 15.999 > 50 100 O 0.63803681449095 0.74324179395825 0.38244553680808 15.999 > 50 101 O 0.41696535787987 0.25530895262766 0.24153377002101 15.999 > 51 102 O 0.41696535787987 0.75530895262766 0.24153377002101 15.999 > 51 103 O 0.75947053912418 0.27225218947125 0.65549938906309 15.999 > 52 104 O 0.75947053912418 0.77225218947125 0.65549938906309 15.999 > 52 105 O 0.24052946087582 0.22774781052875 0.34450061093691 15.999 > 53 106 O 0.24052946087582 0.72774781052875 0.34450061093691 15.999 > 53 107 O 0.36196318550905 0.25675820604175 0.61755446319192 15.999 > 54 108 O 0.36196318550905 0.75675820604175 0.61755446319192 15.999 > 54 109 O 0.58303464212013 0.24469104737234 0.75846622997899 15.999 > 55 110 O 0.58303464212013 0.74469104737234 0.75846622997899 15.999 > 55 *111 O 0.31976948534376 0.48689624949470 0.48376432851154 15.999 > 56 112 O 0.31976948534376 0.98689624949470 0.48376432851154 15.999 > 56 113 O 0.36196318550905 0.49324179395825 0.11755446319192 15.999 > 57 114 O 0.36196318550905 0.99324179395825 0.11755446319192 15.999 > 57 115 O 0.95262561431985 0.24239829073749 0.63875686340060 15.999 > 58 116 O 0.95262561431985 0.74239829073749 0.63875686340060 15.999 > 58 117 O 0.88146220762395 0.46708516652843 0.42803571266391 15.999 > 59 118 O 0.88146220762395 0.96708516652843 0.42803571266391 15.999 > 59 119 O 0.31976948534376 0.26310375050530 0.98376432851154 15.999 > 60 120 O 0.31976948534376 0.76310375050530 0.98376432851154 15.999 > 60 121 O 0.68023051465624 0.01310375050530 0.51623567148846 15.999 > 61 122 O 0.68023051465624 0.51310375050530 0.51623567148846 15.999 > 61 123 O 0.04737438568015 0.25760170926251 0.36124313659940 15.999 > 62 124 O 0.04737438568015 0.75760170926251 0.36124313659940 15.999 > 62 125 O 0.95262561431985 0.00760170926251 0.13875686340060 15.999 > 63 126 O 0.95262561431985 0.50760170926251 0.13875686340060 15.999 > 63 127 O 0.11853779237605 0.03291483347157 0.57196428733609 15.999 > 64 128 O 0.11853779237605 0.53291483347157 0.57196428733609 15.999 > 64 129 O 0.63803681449095 0.00675820604175 0.88244553680808 15.999 > 65 130 O 0.63803681449095 0.50675820604175 0.88244553680808 15.999 > 65 131 O 0.16685763820242 0.29583531729962 0.72082218381492 15.999 > 66 132 O 0.16685763820242 0.79583531729962 0.72082218381492 15.999 > 66 133 O 0.68023051465624 0.23689624949470 0.01623567148846 15.999 > 67 134 O 0.68023051465624 0.73689624949470 0.01623567148846 15.999 > 67 135 O 0.83314236179758 0.20416468270038 0.27917781618508 15.999 > 68 136 O 0.83314236179758 0.70416468270038 0.27917781618508 15.999 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4478201 0.0000000 -0.1102245 0.0000000 3.6858235 0.0000000 -0.1102452 0.0000000 3.7442143 -------------------------- Born effective charges -------------------------- 1 K 1.3520426 -0.0038056 0.1496740 -0.1288067 1.0994014 0.0437751 0.1968931 0.0473867 1.1029541 2 K 1.3520426 -0.0038056 0.1496740 -0.1288067 1.0994014 0.0437751 0.1968931 0.0473867 1.1029541 3 K 1.3520426 0.0038056 0.1496740 0.1288067 1.0994014 -0.0437751 0.1968931 -0.0473867 1.1029541 4 K 1.3520426 0.0038056 0.1496740 0.1288067 1.0994014 -0.0437751 0.1968931 -0.0473867 1.1029541 5 Na 0.9976921 -0.0115820 -0.1557820 0.0360987 1.1968512 0.0285241 -0.1322091 0.0180997 0.8153056 6 Na 1.1824403 -0.0487981 -0.1660988 0.1051247 1.0545500 0.1142069 -0.0089691 -0.0791880 1.1135225 7 Na 0.9922920 -0.1132378 -0.0226409 -0.0843829 0.7028014 -0.1409920 -0.0209394 -0.1071104 1.1008298 8 Na 0.9976921 0.0115820 -0.1557820 -0.0360987 1.1968512 -0.0285241 -0.1322091 -0.0180997 0.8153056 9 Na 0.9976921 0.0115820 -0.1557820 -0.0360987 1.1968512 -0.0285241 -0.1322091 -0.0180997 0.8153056 10 Na 0.9758998 0.0810111 0.1119129 -0.0340986 1.0880992 -0.1251855 -0.0764643 0.0985811 1.0832754 11 Na 1.0978819 0.1331713 0.1346549 0.0429638 1.2144906 -0.0672141 0.0669180 0.1068901 1.0786637 12 Na 0.9976921 -0.0115820 -0.1557820 0.0360987 1.1968512 0.0285241 -0.1322091 0.0180997 0.8153056 13 Na 1.0978819 -0.1331713 0.1346549 -0.0429638 1.2144906 0.0672141 0.0669180 -0.1068901 1.0786637 14 Na 0.9922920 0.1132378 -0.0226409 0.0843829 0.7028014 0.1409920 -0.0209394 0.1071104 1.1008298 15 Na 1.0978819 -0.1331713 0.1346549 -0.0429638 1.2144906 0.0672141 0.0669180 -0.1068901 1.0786637 16 Na 1.1824403 0.0487981 -0.1660988 -0.1051247 1.0545500 -0.1142069 -0.0089691 0.0791880 1.1135225 17 Na 0.8932157 -0.0556179 0.0742101 -0.1259499 1.1057043 0.0281787 0.1251216 0.1044622 1.0593511 18 Na 0.9758998 0.0810111 0.1119129 -0.0340986 1.0880992 -0.1251855 -0.0764643 0.0985811 1.0832754 19 Na 0.8932157 0.0556179 0.0742101 0.1259499 1.1057043 -0.0281787 0.1251216 -0.1044622 1.0593511 20 Na 1.0323312 -0.0807188 0.0424263 -0.0391026 0.7745745 -0.2010501 -0.0973196 -0.1396575 1.0450738 21 Na 1.1824403 -0.0487981 -0.1660988 0.1051247 1.0545500 0.1142069 -0.0089691 -0.0791880 1.1135225 22 Na 1.0323312 -0.0807188 0.0424263 -0.0391026 0.7745745 -0.2010501 -0.0973196 -0.1396575 1.0450738 23 Na 0.8932157 0.0556179 0.0742101 0.1259499 1.1057043 -0.0281787 0.1251216 -0.1044622 1.0593511 24 Na 1.0323312 0.0807188 0.0424263 0.0391026 0.7745745 0.2010501 -0.0973196 0.1396575 1.0450738 25 Na 0.9758998 -0.0810111 0.1119129 0.0340986 1.0880992 0.1251855 -0.0764643 -0.0985811 1.0832754 26 Na 0.9922920 0.1132378 -0.0226409 0.0843829 0.7028014 0.1409920 -0.0209394 0.1071104 1.1008298 27 Na 1.1824403 0.0487981 -0.1660988 -0.1051247 1.0545500 -0.1142069 -0.0089691 0.0791880 1.1135225 28 Na 0.9758998 -0.0810111 0.1119129 0.0340986 1.0880992 0.1251855 -0.0764643 -0.0985811 1.0832754 29 Na 1.0323312 0.0807188 0.0424263 0.0391026 0.7745745 0.2010501 -0.0973196 0.1396575 1.0450738 30 Na 0.9922920 -0.1132378 -0.0226409 -0.0843829 0.7028014 -0.1409920 -0.0209394 -0.1071104 1.1008298 31 Na 0.8932157 -0.0556179 0.0742101 -0.1259499 1.1057043 0.0281787 0.1251216 0.1044622 1.0593511 32 Na 1.0978819 0.1331713 0.1346549 0.0429638 1.2144906 -0.0672141 0.0669180 0.1068901 1.0786637 33 Pb 1.2808020 -0.1994956 0.3047493 -0.1064408 1.7789129 -0.0441361 0.2847514 -0.1161410 1.7796243 34 Pb 1.2808020 -0.1994956 0.3047493 -0.1064408 1.7789129 -0.0441361 0.2847514 -0.1161410 1.7796243 35 Pb 3.0930262 -0.0203695 -0.0747086 -0.0536978 2.6557471 -0.0222889 -0.0322191 -0.0781140 2.6761530 36 Pb 3.0930262 0.0203695 -0.0747086 0.0536978 2.6557471 0.0222889 -0.0322191 0.0781140 2.6761530 37 Pb 3.0930262 -0.0203695 -0.0747086 -0.0536978 2.6557471 -0.0222889 -0.0322191 -0.0781140 2.6761530 38 Pb 1.2808020 0.1994956 0.3047493 0.1064408 1.7789129 0.0441361 0.2847514 0.1161410 1.7796243 39 Pb 1.2808020 0.1994956 0.3047493 0.1064408 1.7789129 0.0441361 0.2847514 0.1161410 1.7796243 40 Pb 3.0930262 0.0203695 -0.0747086 0.0536978 2.6557471 0.0222889 -0.0322191 0.0781140 2.6761530 41 O -1.7484121 -0.1211451 -0.1923384 -0.1210170 -1.5884610 -0.3012537 -0.1922771 -0.2856135 -2.2091716 42 O -1.3417894 -0.2303467 -0.1934494 0.0240576 -1.7099559 -0.5224012 0.0666540 -0.5103543 -2.7494903 43 O -1.7484121 -0.1211451 -0.1923384 -0.1210170 -1.5884610 -0.3012537 -0.1922771 -0.2856135 -2.2091716 44 O -2.4642998 0.1153771 0.5000434 0.1440120 -1.5130469 -0.0640633 0.3843378 -0.1099319 -1.7879218 45 O -1.3417894 -0.2303467 -0.1934494 0.0240576 -1.7099559 -0.5224012 0.0666540 -0.5103543 -2.7494903 46 O -1.5679386 0.0262384 0.0351387 -0.0323960 -2.1548883 0.0772118 0.0947480 0.0176381 -1.4057406 47 O -1.5679386 0.0262384 0.0351387 -0.0323960 -2.1548883 0.0772118 0.0947480 0.0176381 -1.4057406 48 O -1.9818487 -0.2328155 -0.3966373 -0.2615759 -1.5626627 -0.0834129 -0.2735662 -0.1397115 -1.5902927 49 O -1.9818487 -0.2328155 -0.3966373 -0.2615759 -1.5626627 -0.0834129 -0.2735662 -0.1397115 -1.5902927 50 O -1.6736236 -0.4254272 0.1924328 -0.6280749 -2.5370307 0.4140868 0.2005616 0.2158157 -1.4749152 51 O -1.3417894 0.2303467 -0.1934494 -0.0240576 -1.7099559 0.5224012 0.0666540 0.5103543 -2.7494903 52 O -1.9818487 0.2328155 -0.3966373 0.2615759 -1.5626627 0.0834129 -0.2735662 0.1397115 -1.5902927 53 O -1.9818487 0.2328155 -0.3966373 0.2615759 -1.5626627 0.0834129 -0.2735662 0.1397115 -1.5902927 54 O -1.6736236 -0.4254272 0.1924328 -0.6280749 -2.5370307 0.4140868 0.2005616 0.2158157 -1.4749152 55 O -1.3417894 0.2303467 -0.1934494 -0.0240576 -1.7099559 0.5224012 0.0666540 0.5103543 -2.7494903 56 O -2.1197115 0.3468969 -0.3435868 0.5111695 -1.6050872 0.0729746 -0.5860217 0.3445220 -1.6372212 57 O -1.6736236 0.4254272 0.1924328 0.6280749 -2.5370307 -0.4140868 0.2005616 -0.2158157 -1.4749152 58 O -2.4642998 -0.1153771 0.5000434 -0.1440120 -1.5130469 0.0640633 0.3843378 0.1099319 -1.7879218 59 O -1.7484121 0.1211451 -0.1923384 0.1210170 -1.5884610 0.3012537 -0.1922771 0.2856135 -2.2091716 60 O -2.1197115 -0.3468969 -0.3435868 -0.5111695 -1.6050872 -0.0729746 -0.5860217 -0.3445220 -1.6372212 61 O -2.1197115 0.3468969 -0.3435868 0.5111695 -1.6050872 0.0729746 -0.5860217 0.3445220 -1.6372212 62 O -2.4642998 -0.1153771 0.5000434 -0.1440120 -1.5130469 0.0640633 0.3843378 0.1099319 -1.7879218 63 O -2.4642998 0.1153771 0.5000434 0.1440120 -1.5130469 -0.0640633 0.3843378 -0.1099319 -1.7879218 64 O -1.7484121 0.1211451 -0.1923384 0.1210170 -1.5884610 0.3012537 -0.1922771 0.2856135 -2.2091716 65 O -1.6736236 0.4254272 0.1924328 0.6280749 -2.5370307 -0.4140868 0.2005616 -0.2158157 -1.4749152 66 O -1.5679386 -0.0262384 0.0351387 0.0323960 -2.1548883 -0.0772118 0.0947480 -0.0176381 -1.4057406 67 O -2.1197115 -0.3468969 -0.3435868 -0.5111695 -1.6050872 -0.0729746 -0.5860217 -0.3445220 -1.6372212 68 O -1.5679386 -0.0262384 0.0351387 0.0323960 -2.1548883 -0.0772118 0.0947480 -0.0176381 -1.4057406 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 10557 Number of blocks in projector: 10557 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 217 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 33 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 2312 / 2312 (1) 299 eigenvectors found. (1) Complementary block size: 123 (1) Compute compressed projector. (1) Use standard solver. (1) 90 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 63 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2312 / 2312 (1) 288 eigenvectors found. (1) Complementary block size: 143 (1) Compute compressed projector. (1) Use standard solver. (1) 109 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 63 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2312 / 2312 (1) 288 eigenvectors found. (1) Complementary block size: 143 (1) Compute compressed projector. (1) Use standard solver. (1) 109 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 47 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. Tree of FC basis block matrices: - (10557, 10405), data: False |-- (1207, 1190), data: False |-- (1207, 30), data: (1207, 47) @ (47, 30) |-- (207, 190), data: True |-- (500, 487), data: False |-- (500, 10), data: (500, 23) @ (23, 10) |-- (250, 240), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (2312, 2278), data: False |-- (2312, 109), data: (2312, 143) @ (143, 109) |-- (312, 288), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 467), data: False |-- (500, 30), data: (500, 63) @ (63, 30) |-- (250, 219), data: True |-- (250, 218), data: True |-- (500, 480), data: False |-- (500, 17), data: (500, 37) @ (37, 17) |-- (250, 233), data: True |-- (250, 230), data: True |-- (500, 466), data: False |-- (500, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True |-- (2312, 2278), data: False |-- (2312, 109), data: (2312, 143) @ (143, 109) |-- (312, 288), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 467), data: False |-- (500, 30), data: (500, 63) @ (63, 30) |-- (250, 219), data: True |-- (250, 218), data: True |-- (500, 480), data: False |-- (500, 17), data: (500, 37) @ (37, 17) |-- (250, 233), data: True |-- (250, 230), data: True |-- (500, 466), data: False |-- (500, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True |-- (2312, 2279), data: False |-- (2312, 90), data: (2312, 123) @ (123, 90) |-- (312, 299), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (500, 469), data: False |-- (500, 27), data: (500, 58) @ (58, 27) |-- (250, 223), data: True |-- (250, 219), data: True |-- (500, 467), data: False |-- (500, 33), data: (500, 66) @ (66, 33) |-- (250, 217), data: True |-- (250, 217), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 2080 - Time: 3.500 Solver_block: 200 / 2080 - Time: 3.060 Solver_block: 300 / 2080 - Time: 3.063 Solver_block: 400 / 2080 - Time: 3.066 Solver_block: 500 / 2080 - Time: 3.073 Solver_block: 600 / 2080 - Time: 3.058 Solver_block: 700 / 2080 - Time: 3.070 Solver_block: 800 / 2080 - Time: 3.068 Solver_block: 900 / 2080 - Time: 3.069 Solver_block: 1000 / 2080 - Time: 3.071 Solver_block: 1100 / 2080 - Time: 3.048 Solver_block: 1200 / 2080 - Time: 3.067 Solver_block: 1300 / 2080 - Time: 3.077 Solver_block: 1400 / 2080 - Time: 3.059 Solver_block: 1500 / 2080 - Time: 3.066 Solver_block: 1600 / 2080 - Time: 3.063 Solver_block: 1700 / 2080 - Time: 3.063 Solver_block: 1800 / 2080 - Time: 3.066 Solver_block: 1900 / 2080 - Time: 3.064 Solver_block: 2000 / 2080 - Time: 3.056 Solver_block: 2080 / 2080 - Time: 2.544 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 66.262 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 10557 Number of blocks in projector: 10557 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 217 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 33 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 2312 / 2312 (1) 299 eigenvectors found. (1) Complementary block size: 123 (1) Compute compressed projector. (1) Use standard solver. (1) 90 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 63 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2312 / 2312 (1) 288 eigenvectors found. (1) Complementary block size: 143 (1) Compute compressed projector. (1) Use standard solver. (1) 109 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 63 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2312 / 2312 (1) 288 eigenvectors found. (1) Complementary block size: 143 (1) Compute compressed projector. (1) Use standard solver. (1) 109 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 31 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1207 Use submatrix version of eigh solver. (1) Block: 500 / 1207 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1207 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 1207 / 1207 (1) 190 eigenvectors found. (1) Complementary block size: 47 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. Tree of FC basis block matrices: - (10557, 10405), data: False |-- (1207, 1190), data: False |-- (1207, 30), data: (1207, 47) @ (47, 30) |-- (207, 190), data: True |-- (500, 487), data: False |-- (500, 10), data: (500, 23) @ (23, 10) |-- (250, 240), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (1207, 1190), data: False |-- (1207, 31), data: (1207, 48) @ (48, 31) |-- (207, 190), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True |-- (2312, 2278), data: False |-- (2312, 109), data: (2312, 143) @ (143, 109) |-- (312, 288), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 467), data: False |-- (500, 30), data: (500, 63) @ (63, 30) |-- (250, 219), data: True |-- (250, 218), data: True |-- (500, 480), data: False |-- (500, 17), data: (500, 37) @ (37, 17) |-- (250, 233), data: True |-- (250, 230), data: True |-- (500, 466), data: False |-- (500, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True |-- (2312, 2278), data: False |-- (2312, 109), data: (2312, 143) @ (143, 109) |-- (312, 288), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 467), data: False |-- (500, 30), data: (500, 63) @ (63, 30) |-- (250, 219), data: True |-- (250, 218), data: True |-- (500, 480), data: False |-- (500, 17), data: (500, 37) @ (37, 17) |-- (250, 233), data: True |-- (250, 230), data: True |-- (500, 466), data: False |-- (500, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True |-- (2312, 2279), data: False |-- (2312, 90), data: (2312, 123) @ (123, 90) |-- (312, 299), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (500, 469), data: False |-- (500, 27), data: (500, 58) @ (58, 27) |-- (250, 223), data: True |-- (250, 219), data: True |-- (500, 467), data: False |-- (500, 33), data: (500, 66) @ (66, 33) |-- (250, 217), data: True |-- (250, 217), 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 12:39:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:39:29]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.577340451177538 0.000000000000000 0.000000000000000 b 0.000000000000000 5.948646749999999 0.000000000000000 c -0.049874229531426 0.000000000000000 10.644332163412393 Atomic positions (fractional): 1 K 0.96389005005745 0.98375574753358 0.64029933694084 39.098 2 K 0.03610994994255 0.01624425246642 0.35970066305916 39.098 3 K 0.96389005005745 0.51624425246642 0.14029933694084 39.098 4 K 0.03610994994255 0.48375574753358 0.85970066305916 39.098 5 Na 0.69463436008724 0.68131852152305 0.83361183637478 22.990 6 Na 0.92029630990916 0.55823447071231 0.42997773314159 22.990 7 Na 0.32262673531149 0.71438670626711 0.79384201671207 22.990 8 Na 0.69463436008724 0.81868147847695 0.33361183637478 22.990 9 Na 0.30536563991276 0.18131852152305 0.66638816362522 22.990 10 Na 0.79390420157252 0.59862072200687 0.09115655945365 22.990 11 Na 0.36518764326616 0.16517879242343 0.92071455612174 22.990 12 Na 0.30536563991276 0.31868147847695 0.16638816362522 22.990 13 Na 0.63481235673383 0.66517879242343 0.57928544387826 22.990 14 Na 0.32262673531149 0.78561329373289 0.29384201671207 22.990 15 Na 0.36518764326616 0.33482120757658 0.42071455612174 22.990 16 Na 0.92029630990916 0.94176552928769 0.92997773314159 22.990 17 Na 0.47121676720531 0.33225163572837 0.68634657560140 22.990 18 Na 0.20609579842748 0.40137927799313 0.90884344054635 22.990 19 Na 0.52878323279469 0.83225163572837 0.81365342439860 22.990 20 Na 0.24641442126570 0.85511677113467 0.04112515572780 22.990 21 Na 0.07970369009084 0.44176552928769 0.57002226685841 22.990 22 Na 0.75358557873430 0.14488322886533 0.95887484427220 22.990 23 Na 0.47121676720531 0.16774836427163 0.18634657560140 22.990 24 Na 0.24641442126570 0.64488322886533 0.54112515572780 22.990 25 Na 0.20609579842748 0.09862072200686 0.40884344054635 22.990 26 Na 0.67737326468851 0.21438670626711 0.70615798328793 22.990 27 Na 0.07970369009084 0.05823447071231 0.07002226685841 22.990 28 Na 0.79390420157252 0.90137927799313 0.59115655945365 22.990 29 Na 0.75358557873430 0.35511677113467 0.45887484427220 22.990 30 Na 0.67737326468851 0.28561329373289 0.20615798328793 22.990 31 Na 0.52878323279469 0.66774836427163 0.31365342439860 22.990 32 Na 0.63481235673383 0.83482120757657 0.07928544387826 22.990 33 Pb 0.57734922384456 0.31705418221264 0.94116435766823 207.200 34 Pb 0.42265077615544 0.68294581778736 0.05883564233177 207.200 35 Pb 0.14286423802364 0.93343035385544 0.74896958200711 207.200 36 Pb 0.14286423802364 0.56656964614456 0.24896958200711 207.200 37 Pb 0.85713576197636 0.06656964614456 0.25103041799289 207.200 38 Pb 0.57734922384456 0.18294581778736 0.44116435766823 207.200 39 Pb 0.42265077615544 0.81705418221264 0.55883564233177 207.200 40 Pb 0.85713576197636 0.43343035385544 0.75103041799289 207.200 41 O 0.88146220762395 0.56582966694314 0.92803571266391 15.999 42 O 0.41696535787987 0.98938209474468 0.74153377002101 15.999 43 O 0.11853779237605 0.43417033305686 0.07196428733609 15.999 44 O 0.04737438568015 0.98479658147497 0.86124313659940 15.999 45 O 0.58303464212013 0.01061790525532 0.25846622997899 15.999 46 O 0.83314236179758 0.09167063459925 0.77917781618508 15.999 47 O 0.16685763820242 0.90832936540076 0.22082218381492 15.999 48 O 0.24052946087582 0.04450437894250 0.84450061093691 15.999 49 O 0.75947053912418 0.95549562105750 0.15549938906309 15.999 50 O 0.63803681449095 0.48648358791650 0.38244553680808 15.999 51 O 0.41696535787987 0.51061790525532 0.24153377002101 15.999 52 O 0.75947053912418 0.54450437894250 0.65549938906309 15.999 53 O 0.24052946087582 0.45549562105750 0.34450061093691 15.999 54 O 0.36196318550905 0.51351641208350 0.61755446319192 15.999 55 O 0.58303464212013 0.48938209474468 0.75846622997899 15.999 56 O 0.31976948534376 0.97379249898940 0.48376432851154 15.999 57 O 0.36196318550905 0.98648358791650 0.11755446319192 15.999 58 O 0.95262561431985 0.48479658147497 0.63875686340060 15.999 59 O 0.88146220762395 0.93417033305686 0.42803571266391 15.999 60 O 0.31976948534376 0.52620750101060 0.98376432851154 15.999 61 O 0.68023051465624 0.02620750101060 0.51623567148846 15.999 62 O 0.04737438568015 0.51520341852503 0.36124313659940 15.999 63 O 0.95262561431985 0.01520341852503 0.13875686340060 15.999 64 O 0.11853779237605 0.06582966694314 0.57196428733609 15.999 65 O 0.63803681449095 0.01351641208350 0.88244553680808 15.999 66 O 0.16685763820242 0.59167063459924 0.72082218381492 15.999 67 O 0.68023051465624 0.47379249898940 0.01623567148846 15.999 68 O 0.83314236179758 0.40832936540075 0.27917781618508 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.577340451177538 0.000000000000000 0.000000000000000 b 0.000000000000000 11.897293499999998 0.000000000000000 c -0.049874229531426 0.000000000000000 10.644332163412393 Atomic positions (fractional): 1 K 0.96389005005745 0.49187787376679 0.64029933694084 39.098 > 1 2 K 0.96389005005745 0.99187787376679 0.64029933694084 39.098 > 1 3 K 0.03610994994255 0.00812212623321 0.35970066305916 39.098 > 3 4 K 0.03610994994255 0.50812212623321 0.35970066305916 39.098 > 3 5 K 0.96389005005745 0.25812212623321 0.14029933694084 39.098 > 5 6 K 0.96389005005745 0.75812212623321 0.14029933694084 39.098 > 5 7 K 0.03610994994255 0.24187787376679 0.85970066305916 39.098 > 7 8 K 0.03610994994255 0.74187787376679 0.85970066305916 39.098 > 7 9 Na 0.69463436008724 0.34065926076153 0.83361183637478 22.990 > 9 10 Na 0.69463436008724 0.84065926076153 0.83361183637478 22.990 > 9 11 Na 0.92029630990916 0.27911723535616 0.42997773314159 22.990 > 11 12 Na 0.92029630990916 0.77911723535616 0.42997773314159 22.990 > 11 13 Na 0.32262673531149 0.35719335313355 0.79384201671207 22.990 > 13 14 Na 0.32262673531149 0.85719335313355 0.79384201671207 22.990 > 13 15 Na 0.69463436008724 0.40934073923847 0.33361183637478 22.990 > 15 16 Na 0.69463436008724 0.90934073923847 0.33361183637478 22.990 > 15 17 Na 0.30536563991276 0.09065926076153 0.66638816362522 22.990 > 17 18 Na 0.30536563991276 0.59065926076153 0.66638816362522 22.990 > 17 19 Na 0.79390420157252 0.29931036100343 0.09115655945365 22.990 > 19 20 Na 0.79390420157252 0.79931036100343 0.09115655945365 22.990 > 19 21 Na 0.36518764326616 0.08258939621171 0.92071455612174 22.990 > 21 22 Na 0.36518764326616 0.58258939621171 0.92071455612174 22.990 > 21 23 Na 0.30536563991276 0.15934073923847 0.16638816362522 22.990 > 23 24 Na 0.30536563991276 0.65934073923847 0.16638816362522 22.990 > 23 25 Na 0.63481235673383 0.33258939621171 0.57928544387826 22.990 > 25 26 Na 0.63481235673383 0.83258939621171 0.57928544387826 22.990 > 25 27 Na 0.32262673531149 0.39280664686645 0.29384201671207 22.990 > 27 28 Na 0.32262673531149 0.89280664686645 0.29384201671207 22.990 > 27 29 Na 0.36518764326616 0.16741060378829 0.42071455612174 22.990 > 29 30 Na 0.36518764326616 0.66741060378829 0.42071455612174 22.990 > 29 31 Na 0.92029630990916 0.47088276464384 0.92997773314159 22.990 > 31 32 Na 0.92029630990916 0.97088276464384 0.92997773314159 22.990 > 31 33 Na 0.47121676720531 0.16612581786419 0.68634657560140 22.990 > 33 34 Na 0.47121676720531 0.66612581786419 0.68634657560140 22.990 > 33 35 Na 0.20609579842748 0.20068963899657 0.90884344054635 22.990 > 35 36 Na 0.20609579842748 0.70068963899657 0.90884344054635 22.990 > 35 37 Na 0.52878323279469 0.41612581786419 0.81365342439860 22.990 > 37 38 Na 0.52878323279469 0.91612581786419 0.81365342439860 22.990 > 37 39 Na 0.24641442126570 0.42755838556733 0.04112515572780 22.990 > 39 40 Na 0.24641442126570 0.92755838556734 0.04112515572780 22.990 > 39 41 Na 0.07970369009084 0.22088276464384 0.57002226685841 22.990 > 41 42 Na 0.07970369009084 0.72088276464384 0.57002226685841 22.990 > 41 43 Na 0.75358557873430 0.07244161443267 0.95887484427220 22.990 > 43 44 Na 0.75358557873430 0.57244161443266 0.95887484427220 22.990 > 43 45 Na 0.47121676720531 0.08387418213581 0.18634657560140 22.990 > 45 46 Na 0.47121676720531 0.58387418213581 0.18634657560140 22.990 > 45 47 Na 0.24641442126570 0.32244161443267 0.54112515572780 22.990 > 47 48 Na 0.24641442126570 0.82244161443266 0.54112515572780 22.990 > 47 49 Na 0.20609579842748 0.04931036100343 0.40884344054635 22.990 > 49 50 Na 0.20609579842748 0.54931036100343 0.40884344054635 22.990 > 49 51 Na 0.67737326468851 0.10719335313355 0.70615798328793 22.990 > 51 52 Na 0.67737326468851 0.60719335313355 0.70615798328793 22.990 > 51 53 Na 0.07970369009084 0.02911723535616 0.07002226685841 22.990 > 53 54 Na 0.07970369009084 0.52911723535616 0.07002226685841 22.990 > 53 55 Na 0.79390420157252 0.45068963899657 0.59115655945365 22.990 > 55 56 Na 0.79390420157252 0.95068963899657 0.59115655945365 22.990 > 55 57 Na 0.75358557873430 0.17755838556733 0.45887484427220 22.990 > 57 58 Na 0.75358557873430 0.67755838556734 0.45887484427220 22.990 > 57 59 Na 0.67737326468851 0.14280664686645 0.20615798328793 22.990 > 59 60 Na 0.67737326468851 0.64280664686645 0.20615798328793 22.990 > 59 61 Na 0.52878323279469 0.33387418213581 0.31365342439860 22.990 > 61 62 Na 0.52878323279469 0.83387418213581 0.31365342439860 22.990 > 61 63 Na 0.63481235673383 0.41741060378829 0.07928544387826 22.990 > 63 64 Na 0.63481235673383 0.91741060378829 0.07928544387826 22.990 > 63 65 Pb 0.57734922384456 0.15852709110632 0.94116435766823 207.200 > 65 66 Pb 0.57734922384456 0.65852709110632 0.94116435766823 207.200 > 65 67 Pb 0.42265077615544 0.34147290889368 0.05883564233177 207.200 > 67 68 Pb 0.42265077615544 0.84147290889368 0.05883564233177 207.200 > 67 69 Pb 0.14286423802364 0.46671517692772 0.74896958200711 207.200 > 69 70 Pb 0.14286423802364 0.96671517692772 0.74896958200711 207.200 > 69 71 Pb 0.14286423802364 0.28328482307228 0.24896958200711 207.200 > 71 72 Pb 0.14286423802364 0.78328482307228 0.24896958200711 207.200 > 71 73 Pb 0.85713576197636 0.03328482307228 0.25103041799289 207.200 > 73 74 Pb 0.85713576197636 0.53328482307228 0.25103041799289 207.200 > 73 75 Pb 0.57734922384456 0.09147290889368 0.44116435766823 207.200 > 75 76 Pb 0.57734922384456 0.59147290889368 0.44116435766823 207.200 > 75 77 Pb 0.42265077615544 0.40852709110632 0.55883564233177 207.200 > 77 78 Pb 0.42265077615544 0.90852709110632 0.55883564233177 207.200 > 77 79 Pb 0.85713576197636 0.21671517692772 0.75103041799289 207.200 > 79 80 Pb 0.85713576197636 0.71671517692772 0.75103041799289 207.200 > 79 81 O 0.88146220762395 0.28291483347157 0.92803571266391 15.999 > 81 82 O 0.88146220762395 0.78291483347157 0.92803571266391 15.999 > 81 83 O 0.41696535787987 0.49469104737234 0.74153377002101 15.999 > 83 84 O 0.41696535787987 0.99469104737234 0.74153377002101 15.999 > 83 85 O 0.11853779237605 0.21708516652843 0.07196428733609 15.999 > 85 86 O 0.11853779237605 0.71708516652843 0.07196428733609 15.999 > 85 87 O 0.04737438568015 0.49239829073749 0.86124313659940 15.999 > 87 88 O 0.04737438568015 0.99239829073749 0.86124313659940 15.999 > 87 89 O 0.58303464212013 0.00530895262766 0.25846622997899 15.999 > 89 90 O 0.58303464212013 0.50530895262766 0.25846622997899 15.999 > 89 91 O 0.83314236179758 0.04583531729962 0.77917781618508 15.999 > 91 92 O 0.83314236179758 0.54583531729962 0.77917781618508 15.999 > 91 93 O 0.16685763820242 0.45416468270038 0.22082218381492 15.999 > 93 94 O 0.16685763820242 0.95416468270038 0.22082218381492 15.999 > 93 95 O 0.24052946087582 0.02225218947125 0.84450061093691 15.999 > 95 96 O 0.24052946087582 0.52225218947125 0.84450061093691 15.999 > 95 97 O 0.75947053912418 0.47774781052875 0.15549938906309 15.999 > 97 98 O 0.75947053912418 0.97774781052875 0.15549938906309 15.999 > 97 99 O 0.63803681449095 0.24324179395825 0.38244553680808 15.999 > 99 100 O 0.63803681449095 0.74324179395825 0.38244553680808 15.999 > 99 101 O 0.41696535787987 0.25530895262766 0.24153377002101 15.999 > 101 102 O 0.41696535787987 0.75530895262766 0.24153377002101 15.999 > 101 103 O 0.75947053912418 0.27225218947125 0.65549938906309 15.999 > 103 104 O 0.75947053912418 0.77225218947125 0.65549938906309 15.999 > 103 105 O 0.24052946087582 0.22774781052875 0.34450061093691 15.999 > 105 106 O 0.24052946087582 0.72774781052875 0.34450061093691 15.999 > 105 107 O 0.36196318550905 0.25675820604175 0.61755446319192 15.999 > 107 108 O 0.36196318550905 0.75675820604175 0.61755446319192 15.999 > 107 109 O 0.58303464212013 0.24469104737234 0.75846622997899 15.999 > 109 110 O 0.58303464212013 0.74469104737234 0.75846622997899 15.999 > 109 111 O 0.31976948534376 0.48689624949470 0.48376432851154 15.999 > 111 112 O 0.31976948534376 0.98689624949470 0.48376432851154 15.999 > 111 113 O 0.36196318550905 0.49324179395825 0.11755446319192 15.999 > 113 114 O 0.36196318550905 0.99324179395825 0.11755446319192 15.999 > 113 115 O 0.95262561431985 0.24239829073749 0.63875686340060 15.999 > 115 116 O 0.95262561431985 0.74239829073749 0.63875686340060 15.999 > 115 117 O 0.88146220762395 0.46708516652843 0.42803571266391 15.999 > 117 118 O 0.88146220762395 0.96708516652843 0.42803571266391 15.999 > 117 119 O 0.31976948534376 0.26310375050530 0.98376432851154 15.999 > 119 120 O 0.31976948534376 0.76310375050530 0.98376432851154 15.999 > 119 121 O 0.68023051465624 0.01310375050530 0.51623567148846 15.999 > 121 122 O 0.68023051465624 0.51310375050530 0.51623567148846 15.999 > 121 123 O 0.04737438568015 0.25760170926251 0.36124313659940 15.999 > 123 124 O 0.04737438568015 0.75760170926251 0.36124313659940 15.999 > 123 125 O 0.95262561431985 0.00760170926251 0.13875686340060 15.999 > 125 126 O 0.95262561431985 0.50760170926251 0.13875686340060 15.999 > 125 127 O 0.11853779237605 0.03291483347157 0.57196428733609 15.999 > 127 128 O 0.11853779237605 0.53291483347157 0.57196428733609 15.999 > 127 129 O 0.63803681449095 0.00675820604175 0.88244553680808 15.999 > 129 130 O 0.63803681449095 0.50675820604175 0.88244553680808 15.999 > 129 131 O 0.16685763820242 0.29583531729962 0.72082218381492 15.999 > 131 132 O 0.16685763820242 0.79583531729962 0.72082218381492 15.999 > 131 133 O 0.68023051465624 0.23689624949470 0.01623567148846 15.999 > 133 134 O 0.68023051465624 0.73689624949470 0.01623567148846 15.999 > 133 135 O 0.83314236179758 0.20416468270038 0.27917781618508 15.999 > 135 136 O 0.83314236179758 0.70416468270038 0.27917781618508 15.999 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4478201 0.0000000 -0.1102245 0.0000000 3.6858235 0.0000000 -0.1102452 0.0000000 3.7442143 -------------------------- Born effective charges -------------------------- 1 K 1.3520426 -0.0038056 0.1496740 -0.1288067 1.0994014 0.0437751 0.1968931 0.0473867 1.1029541 2 K 1.3520426 -0.0038056 0.1496740 -0.1288067 1.0994014 0.0437751 0.1968931 0.0473867 1.1029541 3 K 1.3520426 0.0038056 0.1496740 0.1288067 1.0994014 -0.0437751 0.1968931 -0.0473867 1.1029541 4 K 1.3520426 0.0038056 0.1496740 0.1288067 1.0994014 -0.0437751 0.1968931 -0.0473867 1.1029541 5 Na 0.9976921 -0.0115820 -0.1557820 0.0360987 1.1968512 0.0285241 -0.1322091 0.0180997 0.8153056 6 Na 1.1824403 -0.0487981 -0.1660988 0.1051247 1.0545500 0.1142069 -0.0089691 -0.0791880 1.1135225 7 Na 0.9922920 -0.1132378 -0.0226409 -0.0843829 0.7028014 -0.1409920 -0.0209394 -0.1071104 1.1008298 8 Na 0.9976921 0.0115820 -0.1557820 -0.0360987 1.1968512 -0.0285241 -0.1322091 -0.0180997 0.8153056 9 Na 0.9976921 0.0115820 -0.1557820 -0.0360987 1.1968512 -0.0285241 -0.1322091 -0.0180997 0.8153056 10 Na 0.9758998 0.0810111 0.1119129 -0.0340986 1.0880992 -0.1251855 -0.0764643 0.0985811 1.0832754 11 Na 1.0978819 0.1331713 0.1346549 0.0429638 1.2144906 -0.0672141 0.0669180 0.1068901 1.0786637 12 Na 0.9976921 -0.0115820 -0.1557820 0.0360987 1.1968512 0.0285241 -0.1322091 0.0180997 0.8153056 13 Na 1.0978819 -0.1331713 0.1346549 -0.0429638 1.2144906 0.0672141 0.0669180 -0.1068901 1.0786637 14 Na 0.9922920 0.1132378 -0.0226409 0.0843829 0.7028014 0.1409920 -0.0209394 0.1071104 1.1008298 15 Na 1.0978819 -0.1331713 0.1346549 -0.0429638 1.2144906 0.0672141 0.0669180 -0.1068901 1.0786637 16 Na 1.1824403 0.0487981 -0.1660988 -0.1051247 1.0545500 -0.1142069 -0.0089691 0.0791880 1.1135225 17 Na 0.8932157 -0.0556179 0.0742101 -0.1259499 1.1057043 0.0281787 0.1251216 0.1044622 1.0593511 18 Na 0.9758998 0.0810111 0.1119129 -0.0340986 1.0880992 -0.1251855 -0.0764643 0.0985811 1.0832754 19 Na 0.8932157 0.0556179 0.0742101 0.1259499 1.1057043 -0.0281787 0.1251216 -0.1044622 1.0593511 20 Na 1.0323312 -0.0807188 0.0424263 -0.0391026 0.7745745 -0.2010501 -0.0973196 -0.1396575 1.0450738 21 Na 1.1824403 -0.0487981 -0.1660988 0.1051247 1.0545500 0.1142069 -0.0089691 -0.0791880 1.1135225 22 Na 1.0323312 -0.0807188 0.0424263 -0.0391026 0.7745745 -0.2010501 -0.0973196 -0.1396575 1.0450738 23 Na 0.8932157 0.0556179 0.0742101 0.1259499 1.1057043 -0.0281787 0.1251216 -0.1044622 1.0593511 24 Na 1.0323312 0.0807188 0.0424263 0.0391026 0.7745745 0.2010501 -0.0973196 0.1396575 1.0450738 25 Na 0.9758998 -0.0810111 0.1119129 0.0340986 1.0880992 0.1251855 -0.0764643 -0.0985811 1.0832754 26 Na 0.9922920 0.1132378 -0.0226409 0.0843829 0.7028014 0.1409920 -0.0209394 0.1071104 1.1008298 27 Na 1.1824403 0.0487981 -0.1660988 -0.1051247 1.0545500 -0.1142069 -0.0089691 0.0791880 1.1135225 28 Na 0.9758998 -0.0810111 0.1119129 0.0340986 1.0880992 0.1251855 -0.0764643 -0.0985811 1.0832754 29 Na 1.0323312 0.0807188 0.0424263 0.0391026 0.7745745 0.2010501 -0.0973196 0.1396575 1.0450738 30 Na 0.9922920 -0.1132378 -0.0226409 -0.0843829 0.7028014 -0.1409920 -0.0209394 -0.1071104 1.1008298 31 Na 0.8932157 -0.0556179 0.0742101 -0.1259499 1.1057043 0.0281787 0.1251216 0.1044622 1.0593511 32 Na 1.0978819 0.1331713 0.1346549 0.0429638 1.2144906 -0.0672141 0.0669180 0.1068901 1.0786637 33 Pb 1.2808020 -0.1994956 0.3047493 -0.1064408 1.7789129 -0.0441361 0.2847514 -0.1161410 1.7796243 34 Pb 1.2808020 -0.1994956 0.3047493 -0.1064408 1.7789129 -0.0441361 0.2847514 -0.1161410 1.7796243 35 Pb 3.0930262 -0.0203695 -0.0747086 -0.0536978 2.6557471 -0.0222889 -0.0322191 -0.0781140 2.6761530 36 Pb 3.0930262 0.0203695 -0.0747086 0.0536978 2.6557471 0.0222889 -0.0322191 0.0781140 2.6761530 37 Pb 3.0930262 -0.0203695 -0.0747086 -0.0536978 2.6557471 -0.0222889 -0.0322191 -0.0781140 2.6761530 38 Pb 1.2808020 0.1994956 0.3047493 0.1064408 1.7789129 0.0441361 0.2847514 0.1161410 1.7796243 39 Pb 1.2808020 0.1994956 0.3047493 0.1064408 1.7789129 0.0441361 0.2847514 0.1161410 1.7796243 40 Pb 3.0930262 0.0203695 -0.0747086 0.0536978 2.6557471 0.0222889 -0.0322191 0.0781140 2.6761530 41 O -1.7484121 -0.1211451 -0.1923384 -0.1210170 -1.5884610 -0.3012537 -0.1922771 -0.2856135 -2.2091716 42 O -1.3417894 -0.2303467 -0.1934494 0.0240576 -1.7099559 -0.5224012 0.0666540 -0.5103543 -2.7494903 43 O -1.7484121 -0.1211451 -0.1923384 -0.1210170 -1.5884610 -0.3012537 -0.1922771 -0.2856135 -2.2091716 44 O -2.4642998 0.1153771 0.5000434 0.1440120 -1.5130469 -0.0640633 0.3843378 -0.1099319 -1.7879218 45 O -1.3417894 -0.2303467 -0.1934494 0.0240576 -1.7099559 -0.5224012 0.0666540 -0.5103543 -2.7494903 46 O -1.5679386 0.0262384 0.0351387 -0.0323960 -2.1548883 0.0772118 0.0947480 0.0176381 -1.4057406 47 O -1.5679386 0.0262384 0.0351387 -0.0323960 -2.1548883 0.0772118 0.0947480 0.0176381 -1.4057406 48 O -1.9818487 -0.2328155 -0.3966373 -0.2615759 -1.5626627 -0.0834129 -0.2735662 -0.1397115 -1.5902927 49 O -1.9818487 -0.2328155 -0.3966373 -0.2615759 -1.5626627 -0.0834129 -0.2735662 -0.1397115 -1.5902927 50 O -1.6736236 -0.4254272 0.1924328 -0.6280749 -2.5370307 0.4140868 0.2005616 0.2158157 -1.4749152 51 O -1.3417894 0.2303467 -0.1934494 -0.0240576 -1.7099559 0.5224012 0.0666540 0.5103543 -2.7494903 52 O -1.9818487 0.2328155 -0.3966373 0.2615759 -1.5626627 0.0834129 -0.2735662 0.1397115 -1.5902927 53 O -1.9818487 0.2328155 -0.3966373 0.2615759 -1.5626627 0.0834129 -0.2735662 0.1397115 -1.5902927 54 O -1.6736236 -0.4254272 0.1924328 -0.6280749 -2.5370307 0.4140868 0.2005616 0.2158157 -1.4749152 55 O -1.3417894 0.2303467 -0.1934494 -0.0240576 -1.7099559 0.5224012 0.0666540 0.5103543 -2.7494903 56 O -2.1197115 0.3468969 -0.3435868 0.5111695 -1.6050872 0.0729746 -0.5860217 0.3445220 -1.6372212 57 O -1.6736236 0.4254272 0.1924328 0.6280749 -2.5370307 -0.4140868 0.2005616 -0.2158157 -1.4749152 58 O -2.4642998 -0.1153771 0.5000434 -0.1440120 -1.5130469 0.0640633 0.3843378 0.1099319 -1.7879218 59 O -1.7484121 0.1211451 -0.1923384 0.1210170 -1.5884610 0.3012537 -0.1922771 0.2856135 -2.2091716 60 O -2.1197115 -0.3468969 -0.3435868 -0.5111695 -1.6050872 -0.0729746 -0.5860217 -0.3445220 -1.6372212 61 O -2.1197115 0.3468969 -0.3435868 0.5111695 -1.6050872 0.0729746 -0.5860217 0.3445220 -1.6372212 62 O -2.4642998 -0.1153771 0.5000434 -0.1440120 -1.5130469 0.0640633 0.3843378 0.1099319 -1.7879218 63 O -2.4642998 0.1153771 0.5000434 0.1440120 -1.5130469 -0.0640633 0.3843378 -0.1099319 -1.7879218 64 O -1.7484121 0.1211451 -0.1923384 0.1210170 -1.5884610 0.3012537 -0.1922771 0.2856135 -2.2091716 65 O -1.6736236 0.4254272 0.1924328 0.6280749 -2.5370307 -0.4140868 0.2005616 -0.2158157 -1.4749152 66 O -1.5679386 -0.0262384 0.0351387 0.0323960 -2.1548883 -0.0772118 0.0947480 -0.0176381 -1.4057406 67 O -2.1197115 -0.3468969 -0.3435868 -0.5111695 -1.6050872 -0.0729746 -0.5860217 -0.3445220 -1.6372212 68 O -1.5679386 -0.0262384 0.0351387 0.0323960 -2.1548883 -0.0772118 0.0947480 -0.0176381 -1.4057406 ---------------------------------------------------------------------------- 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[ 9, 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[ 11, 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[ 13, 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[ 19, 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[ 21, 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[ 33, 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[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 69, 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[ 81, 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[ 83, 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[ 87, 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[ 91, 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[ 95, 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[ 99, 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[ 111, 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 (zy) -0.00000000 (zy) 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 12:41:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:41:18]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.577340451177538 0.000000000000000 0.000000000000000 b 0.000000000000000 5.948646749999999 0.000000000000000 c -0.049874229531426 0.000000000000000 10.644332163412393 Atomic positions (fractional): 1 K 0.96389005005745 0.98375574753358 0.64029933694084 39.098 2 K 0.03610994994255 0.01624425246642 0.35970066305916 39.098 3 K 0.96389005005745 0.51624425246642 0.14029933694084 39.098 4 K 0.03610994994255 0.48375574753358 0.85970066305916 39.098 5 Na 0.69463436008724 0.68131852152305 0.83361183637478 22.990 6 Na 0.92029630990916 0.55823447071231 0.42997773314159 22.990 7 Na 0.32262673531149 0.71438670626711 0.79384201671207 22.990 8 Na 0.69463436008724 0.81868147847695 0.33361183637478 22.990 9 Na 0.30536563991276 0.18131852152305 0.66638816362522 22.990 10 Na 0.79390420157252 0.59862072200687 0.09115655945365 22.990 11 Na 0.36518764326616 0.16517879242343 0.92071455612174 22.990 12 Na 0.30536563991276 0.31868147847695 0.16638816362522 22.990 13 Na 0.63481235673383 0.66517879242343 0.57928544387826 22.990 14 Na 0.32262673531149 0.78561329373289 0.29384201671207 22.990 15 Na 0.36518764326616 0.33482120757658 0.42071455612174 22.990 16 Na 0.92029630990916 0.94176552928769 0.92997773314159 22.990 17 Na 0.47121676720531 0.33225163572837 0.68634657560140 22.990 18 Na 0.20609579842748 0.40137927799313 0.90884344054635 22.990 19 Na 0.52878323279469 0.83225163572837 0.81365342439860 22.990 20 Na 0.24641442126570 0.85511677113467 0.04112515572780 22.990 21 Na 0.07970369009084 0.44176552928769 0.57002226685841 22.990 22 Na 0.75358557873430 0.14488322886533 0.95887484427220 22.990 23 Na 0.47121676720531 0.16774836427163 0.18634657560140 22.990 24 Na 0.24641442126570 0.64488322886533 0.54112515572780 22.990 25 Na 0.20609579842748 0.09862072200686 0.40884344054635 22.990 26 Na 0.67737326468851 0.21438670626711 0.70615798328793 22.990 27 Na 0.07970369009084 0.05823447071231 0.07002226685841 22.990 28 Na 0.79390420157252 0.90137927799313 0.59115655945365 22.990 29 Na 0.75358557873430 0.35511677113467 0.45887484427220 22.990 30 Na 0.67737326468851 0.28561329373289 0.20615798328793 22.990 31 Na 0.52878323279469 0.66774836427163 0.31365342439860 22.990 32 Na 0.63481235673383 0.83482120757657 0.07928544387826 22.990 33 Pb 0.57734922384456 0.31705418221264 0.94116435766823 207.200 34 Pb 0.42265077615544 0.68294581778736 0.05883564233177 207.200 35 Pb 0.14286423802364 0.93343035385544 0.74896958200711 207.200 36 Pb 0.14286423802364 0.56656964614456 0.24896958200711 207.200 37 Pb 0.85713576197636 0.06656964614456 0.25103041799289 207.200 38 Pb 0.57734922384456 0.18294581778736 0.44116435766823 207.200 39 Pb 0.42265077615544 0.81705418221264 0.55883564233177 207.200 40 Pb 0.85713576197636 0.43343035385544 0.75103041799289 207.200 41 O 0.88146220762395 0.56582966694314 0.92803571266391 15.999 42 O 0.41696535787987 0.98938209474468 0.74153377002101 15.999 43 O 0.11853779237605 0.43417033305686 0.07196428733609 15.999 44 O 0.04737438568015 0.98479658147497 0.86124313659940 15.999 45 O 0.58303464212013 0.01061790525532 0.25846622997899 15.999 46 O 0.83314236179758 0.09167063459925 0.77917781618508 15.999 47 O 0.16685763820242 0.90832936540076 0.22082218381492 15.999 48 O 0.24052946087582 0.04450437894250 0.84450061093691 15.999 49 O 0.75947053912418 0.95549562105750 0.15549938906309 15.999 50 O 0.63803681449095 0.48648358791650 0.38244553680808 15.999 51 O 0.41696535787987 0.51061790525532 0.24153377002101 15.999 52 O 0.75947053912418 0.54450437894250 0.65549938906309 15.999 53 O 0.24052946087582 0.45549562105750 0.34450061093691 15.999 54 O 0.36196318550905 0.51351641208350 0.61755446319192 15.999 55 O 0.58303464212013 0.48938209474468 0.75846622997899 15.999 56 O 0.31976948534376 0.97379249898940 0.48376432851154 15.999 57 O 0.36196318550905 0.98648358791650 0.11755446319192 15.999 58 O 0.95262561431985 0.48479658147497 0.63875686340060 15.999 59 O 0.88146220762395 0.93417033305686 0.42803571266391 15.999 60 O 0.31976948534376 0.52620750101060 0.98376432851154 15.999 61 O 0.68023051465624 0.02620750101060 0.51623567148846 15.999 62 O 0.04737438568015 0.51520341852503 0.36124313659940 15.999 63 O 0.95262561431985 0.01520341852503 0.13875686340060 15.999 64 O 0.11853779237605 0.06582966694314 0.57196428733609 15.999 65 O 0.63803681449095 0.01351641208350 0.88244553680808 15.999 66 O 0.16685763820242 0.59167063459924 0.72082218381492 15.999 67 O 0.68023051465624 0.47379249898940 0.01623567148846 15.999 68 O 0.83314236179758 0.40832936540075 0.27917781618508 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.577340451177538 0.000000000000000 0.000000000000000 b 0.000000000000000 11.897293499999998 0.000000000000000 c -0.049874229531426 0.000000000000000 10.644332163412393 Atomic positions (fractional): 1 K 0.96389005005745 0.49187787376679 0.64029933694084 39.098 > 1 2 K 0.96389005005745 0.99187787376679 0.64029933694084 39.098 > 1 3 K 0.03610994994255 0.00812212623321 0.35970066305916 39.098 > 3 4 K 0.03610994994255 0.50812212623321 0.35970066305916 39.098 > 3 5 K 0.96389005005745 0.25812212623321 0.14029933694084 39.098 > 5 6 K 0.96389005005745 0.75812212623321 0.14029933694084 39.098 > 5 7 K 0.03610994994255 0.24187787376679 0.85970066305916 39.098 > 7 8 K 0.03610994994255 0.74187787376679 0.85970066305916 39.098 > 7 9 Na 0.69463436008724 0.34065926076153 0.83361183637478 22.990 > 9 10 Na 0.69463436008724 0.84065926076153 0.83361183637478 22.990 > 9 11 Na 0.92029630990916 0.27911723535616 0.42997773314159 22.990 > 11 12 Na 0.92029630990916 0.77911723535616 0.42997773314159 22.990 > 11 13 Na 0.32262673531149 0.35719335313355 0.79384201671207 22.990 > 13 14 Na 0.32262673531149 0.85719335313355 0.79384201671207 22.990 > 13 15 Na 0.69463436008724 0.40934073923847 0.33361183637478 22.990 > 15 16 Na 0.69463436008724 0.90934073923847 0.33361183637478 22.990 > 15 17 Na 0.30536563991276 0.09065926076153 0.66638816362522 22.990 > 17 18 Na 0.30536563991276 0.59065926076153 0.66638816362522 22.990 > 17 19 Na 0.79390420157252 0.29931036100343 0.09115655945365 22.990 > 19 20 Na 0.79390420157252 0.79931036100343 0.09115655945365 22.990 > 19 21 Na 0.36518764326616 0.08258939621171 0.92071455612174 22.990 > 21 22 Na 0.36518764326616 0.58258939621171 0.92071455612174 22.990 > 21 23 Na 0.30536563991276 0.15934073923847 0.16638816362522 22.990 > 23 24 Na 0.30536563991276 0.65934073923847 0.16638816362522 22.990 > 23 25 Na 0.63481235673383 0.33258939621171 0.57928544387826 22.990 > 25 26 Na 0.63481235673383 0.83258939621171 0.57928544387826 22.990 > 25 27 Na 0.32262673531149 0.39280664686645 0.29384201671207 22.990 > 27 28 Na 0.32262673531149 0.89280664686645 0.29384201671207 22.990 > 27 29 Na 0.36518764326616 0.16741060378829 0.42071455612174 22.990 > 29 30 Na 0.36518764326616 0.66741060378829 0.42071455612174 22.990 > 29 31 Na 0.92029630990916 0.47088276464384 0.92997773314159 22.990 > 31 32 Na 0.92029630990916 0.97088276464384 0.92997773314159 22.990 > 31 33 Na 0.47121676720531 0.16612581786419 0.68634657560140 22.990 > 33 34 Na 0.47121676720531 0.66612581786419 0.68634657560140 22.990 > 33 35 Na 0.20609579842748 0.20068963899657 0.90884344054635 22.990 > 35 36 Na 0.20609579842748 0.70068963899657 0.90884344054635 22.990 > 35 37 Na 0.52878323279469 0.41612581786419 0.81365342439860 22.990 > 37 38 Na 0.52878323279469 0.91612581786419 0.81365342439860 22.990 > 37 39 Na 0.24641442126570 0.42755838556733 0.04112515572780 22.990 > 39 40 Na 0.24641442126570 0.92755838556734 0.04112515572780 22.990 > 39 41 Na 0.07970369009084 0.22088276464384 0.57002226685841 22.990 > 41 42 Na 0.07970369009084 0.72088276464384 0.57002226685841 22.990 > 41 43 Na 0.75358557873430 0.07244161443267 0.95887484427220 22.990 > 43 44 Na 0.75358557873430 0.57244161443266 0.95887484427220 22.990 > 43 45 Na 0.47121676720531 0.08387418213581 0.18634657560140 22.990 > 45 46 Na 0.47121676720531 0.58387418213581 0.18634657560140 22.990 > 45 47 Na 0.24641442126570 0.32244161443267 0.54112515572780 22.990 > 47 48 Na 0.24641442126570 0.82244161443266 0.54112515572780 22.990 > 47 49 Na 0.20609579842748 0.04931036100343 0.40884344054635 22.990 > 49 50 Na 0.20609579842748 0.54931036100343 0.40884344054635 22.990 > 49 51 Na 0.67737326468851 0.10719335313355 0.70615798328793 22.990 > 51 52 Na 0.67737326468851 0.60719335313355 0.70615798328793 22.990 > 51 53 Na 0.07970369009084 0.02911723535616 0.07002226685841 22.990 > 53 54 Na 0.07970369009084 0.52911723535616 0.07002226685841 22.990 > 53 55 Na 0.79390420157252 0.45068963899657 0.59115655945365 22.990 > 55 56 Na 0.79390420157252 0.95068963899657 0.59115655945365 22.990 > 55 57 Na 0.75358557873430 0.17755838556733 0.45887484427220 22.990 > 57 58 Na 0.75358557873430 0.67755838556734 0.45887484427220 22.990 > 57 59 Na 0.67737326468851 0.14280664686645 0.20615798328793 22.990 > 59 60 Na 0.67737326468851 0.64280664686645 0.20615798328793 22.990 > 59 61 Na 0.52878323279469 0.33387418213581 0.31365342439860 22.990 > 61 62 Na 0.52878323279469 0.83387418213581 0.31365342439860 22.990 > 61 63 Na 0.63481235673383 0.41741060378829 0.07928544387826 22.990 > 63 64 Na 0.63481235673383 0.91741060378829 0.07928544387826 22.990 > 63 65 Pb 0.57734922384456 0.15852709110632 0.94116435766823 207.200 > 65 66 Pb 0.57734922384456 0.65852709110632 0.94116435766823 207.200 > 65 67 Pb 0.42265077615544 0.34147290889368 0.05883564233177 207.200 > 67 68 Pb 0.42265077615544 0.84147290889368 0.05883564233177 207.200 > 67 69 Pb 0.14286423802364 0.46671517692772 0.74896958200711 207.200 > 69 70 Pb 0.14286423802364 0.96671517692772 0.74896958200711 207.200 > 69 71 Pb 0.14286423802364 0.28328482307228 0.24896958200711 207.200 > 71 72 Pb 0.14286423802364 0.78328482307228 0.24896958200711 207.200 > 71 73 Pb 0.85713576197636 0.03328482307228 0.25103041799289 207.200 > 73 74 Pb 0.85713576197636 0.53328482307228 0.25103041799289 207.200 > 73 75 Pb 0.57734922384456 0.09147290889368 0.44116435766823 207.200 > 75 76 Pb 0.57734922384456 0.59147290889368 0.44116435766823 207.200 > 75 77 Pb 0.42265077615544 0.40852709110632 0.55883564233177 207.200 > 77 78 Pb 0.42265077615544 0.90852709110632 0.55883564233177 207.200 > 77 79 Pb 0.85713576197636 0.21671517692772 0.75103041799289 207.200 > 79 80 Pb 0.85713576197636 0.71671517692772 0.75103041799289 207.200 > 79 81 O 0.88146220762395 0.28291483347157 0.92803571266391 15.999 > 81 82 O 0.88146220762395 0.78291483347157 0.92803571266391 15.999 > 81 83 O 0.41696535787987 0.49469104737234 0.74153377002101 15.999 > 83 84 O 0.41696535787987 0.99469104737234 0.74153377002101 15.999 > 83 85 O 0.11853779237605 0.21708516652843 0.07196428733609 15.999 > 85 86 O 0.11853779237605 0.71708516652843 0.07196428733609 15.999 > 85 87 O 0.04737438568015 0.49239829073749 0.86124313659940 15.999 > 87 88 O 0.04737438568015 0.99239829073749 0.86124313659940 15.999 > 87 89 O 0.58303464212013 0.00530895262766 0.25846622997899 15.999 > 89 90 O 0.58303464212013 0.50530895262766 0.25846622997899 15.999 > 89 91 O 0.83314236179758 0.04583531729962 0.77917781618508 15.999 > 91 92 O 0.83314236179758 0.54583531729962 0.77917781618508 15.999 > 91 93 O 0.16685763820242 0.45416468270038 0.22082218381492 15.999 > 93 94 O 0.16685763820242 0.95416468270038 0.22082218381492 15.999 > 93 95 O 0.24052946087582 0.02225218947125 0.84450061093691 15.999 > 95 96 O 0.24052946087582 0.52225218947125 0.84450061093691 15.999 > 95 97 O 0.75947053912418 0.47774781052875 0.15549938906309 15.999 > 97 98 O 0.75947053912418 0.97774781052875 0.15549938906309 15.999 > 97 99 O 0.63803681449095 0.24324179395825 0.38244553680808 15.999 > 99 100 O 0.63803681449095 0.74324179395825 0.38244553680808 15.999 > 99 101 O 0.41696535787987 0.25530895262766 0.24153377002101 15.999 > 101 102 O 0.41696535787987 0.75530895262766 0.24153377002101 15.999 > 101 103 O 0.75947053912418 0.27225218947125 0.65549938906309 15.999 > 103 104 O 0.75947053912418 0.77225218947125 0.65549938906309 15.999 > 103 105 O 0.24052946087582 0.22774781052875 0.34450061093691 15.999 > 105 106 O 0.24052946087582 0.72774781052875 0.34450061093691 15.999 > 105 107 O 0.36196318550905 0.25675820604175 0.61755446319192 15.999 > 107 108 O 0.36196318550905 0.75675820604175 0.61755446319192 15.999 > 107 109 O 0.58303464212013 0.24469104737234 0.75846622997899 15.999 > 109 110 O 0.58303464212013 0.74469104737234 0.75846622997899 15.999 > 109 111 O 0.31976948534376 0.48689624949470 0.48376432851154 15.999 > 111 112 O 0.31976948534376 0.98689624949470 0.48376432851154 15.999 > 111 113 O 0.36196318550905 0.49324179395825 0.11755446319192 15.999 > 113 114 O 0.36196318550905 0.99324179395825 0.11755446319192 15.999 > 113 115 O 0.95262561431985 0.24239829073749 0.63875686340060 15.999 > 115 116 O 0.95262561431985 0.74239829073749 0.63875686340060 15.999 > 115 117 O 0.88146220762395 0.46708516652843 0.42803571266391 15.999 > 117 118 O 0.88146220762395 0.96708516652843 0.42803571266391 15.999 > 117 119 O 0.31976948534376 0.26310375050530 0.98376432851154 15.999 > 119 120 O 0.31976948534376 0.76310375050530 0.98376432851154 15.999 > 119 121 O 0.68023051465624 0.01310375050530 0.51623567148846 15.999 > 121 122 O 0.68023051465624 0.51310375050530 0.51623567148846 15.999 > 121 123 O 0.04737438568015 0.25760170926251 0.36124313659940 15.999 > 123 124 O 0.04737438568015 0.75760170926251 0.36124313659940 15.999 > 123 125 O 0.95262561431985 0.00760170926251 0.13875686340060 15.999 > 125 126 O 0.95262561431985 0.50760170926251 0.13875686340060 15.999 > 125 127 O 0.11853779237605 0.03291483347157 0.57196428733609 15.999 > 127 128 O 0.11853779237605 0.53291483347157 0.57196428733609 15.999 > 127 129 O 0.63803681449095 0.00675820604175 0.88244553680808 15.999 > 129 130 O 0.63803681449095 0.50675820604175 0.88244553680808 15.999 > 129 131 O 0.16685763820242 0.29583531729962 0.72082218381492 15.999 > 131 132 O 0.16685763820242 0.79583531729962 0.72082218381492 15.999 > 131 133 O 0.68023051465624 0.23689624949470 0.01623567148846 15.999 > 133 134 O 0.68023051465624 0.73689624949470 0.01623567148846 15.999 > 133 135 O 0.83314236179758 0.20416468270038 0.27917781618508 15.999 > 135 136 O 0.83314236179758 0.70416468270038 0.27917781618508 15.999 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4478201 0.0000000 -0.1102245 0.0000000 3.6858235 0.0000000 -0.1102452 0.0000000 3.7442143 -------------------------- Born effective charges -------------------------- 1 K 1.3520426 -0.0038056 0.1496740 -0.1288067 1.0994014 0.0437751 0.1968931 0.0473867 1.1029541 2 K 1.3520426 -0.0038056 0.1496740 -0.1288067 1.0994014 0.0437751 0.1968931 0.0473867 1.1029541 3 K 1.3520426 0.0038056 0.1496740 0.1288067 1.0994014 -0.0437751 0.1968931 -0.0473867 1.1029541 4 K 1.3520426 0.0038056 0.1496740 0.1288067 1.0994014 -0.0437751 0.1968931 -0.0473867 1.1029541 5 Na 0.9976921 -0.0115820 -0.1557820 0.0360987 1.1968512 0.0285241 -0.1322091 0.0180997 0.8153056 6 Na 1.1824403 -0.0487981 -0.1660988 0.1051247 1.0545500 0.1142069 -0.0089691 -0.0791880 1.1135225 7 Na 0.9922920 -0.1132378 -0.0226409 -0.0843829 0.7028014 -0.1409920 -0.0209394 -0.1071104 1.1008298 8 Na 0.9976921 0.0115820 -0.1557820 -0.0360987 1.1968512 -0.0285241 -0.1322091 -0.0180997 0.8153056 9 Na 0.9976921 0.0115820 -0.1557820 -0.0360987 1.1968512 -0.0285241 -0.1322091 -0.0180997 0.8153056 10 Na 0.9758998 0.0810111 0.1119129 -0.0340986 1.0880992 -0.1251855 -0.0764643 0.0985811 1.0832754 11 Na 1.0978819 0.1331713 0.1346549 0.0429638 1.2144906 -0.0672141 0.0669180 0.1068901 1.0786637 12 Na 0.9976921 -0.0115820 -0.1557820 0.0360987 1.1968512 0.0285241 -0.1322091 0.0180997 0.8153056 13 Na 1.0978819 -0.1331713 0.1346549 -0.0429638 1.2144906 0.0672141 0.0669180 -0.1068901 1.0786637 14 Na 0.9922920 0.1132378 -0.0226409 0.0843829 0.7028014 0.1409920 -0.0209394 0.1071104 1.1008298 15 Na 1.0978819 -0.1331713 0.1346549 -0.0429638 1.2144906 0.0672141 0.0669180 -0.1068901 1.0786637 16 Na 1.1824403 0.0487981 -0.1660988 -0.1051247 1.0545500 -0.1142069 -0.0089691 0.0791880 1.1135225 17 Na 0.8932157 -0.0556179 0.0742101 -0.1259499 1.1057043 0.0281787 0.1251216 0.1044622 1.0593511 18 Na 0.9758998 0.0810111 0.1119129 -0.0340986 1.0880992 -0.1251855 -0.0764643 0.0985811 1.0832754 19 Na 0.8932157 0.0556179 0.0742101 0.1259499 1.1057043 -0.0281787 0.1251216 -0.1044622 1.0593511 20 Na 1.0323312 -0.0807188 0.0424263 -0.0391026 0.7745745 -0.2010501 -0.0973196 -0.1396575 1.0450738 21 Na 1.1824403 -0.0487981 -0.1660988 0.1051247 1.0545500 0.1142069 -0.0089691 -0.0791880 1.1135225 22 Na 1.0323312 -0.0807188 0.0424263 -0.0391026 0.7745745 -0.2010501 -0.0973196 -0.1396575 1.0450738 23 Na 0.8932157 0.0556179 0.0742101 0.1259499 1.1057043 -0.0281787 0.1251216 -0.1044622 1.0593511 24 Na 1.0323312 0.0807188 0.0424263 0.0391026 0.7745745 0.2010501 -0.0973196 0.1396575 1.0450738 25 Na 0.9758998 -0.0810111 0.1119129 0.0340986 1.0880992 0.1251855 -0.0764643 -0.0985811 1.0832754 26 Na 0.9922920 0.1132378 -0.0226409 0.0843829 0.7028014 0.1409920 -0.0209394 0.1071104 1.1008298 27 Na 1.1824403 0.0487981 -0.1660988 -0.1051247 1.0545500 -0.1142069 -0.0089691 0.0791880 1.1135225 28 Na 0.9758998 -0.0810111 0.1119129 0.0340986 1.0880992 0.1251855 -0.0764643 -0.0985811 1.0832754 29 Na 1.0323312 0.0807188 0.0424263 0.0391026 0.7745745 0.2010501 -0.0973196 0.1396575 1.0450738 30 Na 0.9922920 -0.1132378 -0.0226409 -0.0843829 0.7028014 -0.1409920 -0.0209394 -0.1071104 1.1008298 31 Na 0.8932157 -0.0556179 0.0742101 -0.1259499 1.1057043 0.0281787 0.1251216 0.1044622 1.0593511 32 Na 1.0978819 0.1331713 0.1346549 0.0429638 1.2144906 -0.0672141 0.0669180 0.1068901 1.0786637 33 Pb 1.2808020 -0.1994956 0.3047493 -0.1064408 1.7789129 -0.0441361 0.2847514 -0.1161410 1.7796243 34 Pb 1.2808020 -0.1994956 0.3047493 -0.1064408 1.7789129 -0.0441361 0.2847514 -0.1161410 1.7796243 35 Pb 3.0930262 -0.0203695 -0.0747086 -0.0536978 2.6557471 -0.0222889 -0.0322191 -0.0781140 2.6761530 36 Pb 3.0930262 0.0203695 -0.0747086 0.0536978 2.6557471 0.0222889 -0.0322191 0.0781140 2.6761530 37 Pb 3.0930262 -0.0203695 -0.0747086 -0.0536978 2.6557471 -0.0222889 -0.0322191 -0.0781140 2.6761530 38 Pb 1.2808020 0.1994956 0.3047493 0.1064408 1.7789129 0.0441361 0.2847514 0.1161410 1.7796243 39 Pb 1.2808020 0.1994956 0.3047493 0.1064408 1.7789129 0.0441361 0.2847514 0.1161410 1.7796243 40 Pb 3.0930262 0.0203695 -0.0747086 0.0536978 2.6557471 0.0222889 -0.0322191 0.0781140 2.6761530 41 O -1.7484121 -0.1211451 -0.1923384 -0.1210170 -1.5884610 -0.3012537 -0.1922771 -0.2856135 -2.2091716 42 O -1.3417894 -0.2303467 -0.1934494 0.0240576 -1.7099559 -0.5224012 0.0666540 -0.5103543 -2.7494903 43 O -1.7484121 -0.1211451 -0.1923384 -0.1210170 -1.5884610 -0.3012537 -0.1922771 -0.2856135 -2.2091716 44 O -2.4642998 0.1153771 0.5000434 0.1440120 -1.5130469 -0.0640633 0.3843378 -0.1099319 -1.7879218 45 O -1.3417894 -0.2303467 -0.1934494 0.0240576 -1.7099559 -0.5224012 0.0666540 -0.5103543 -2.7494903 46 O -1.5679386 0.0262384 0.0351387 -0.0323960 -2.1548883 0.0772118 0.0947480 0.0176381 -1.4057406 47 O -1.5679386 0.0262384 0.0351387 -0.0323960 -2.1548883 0.0772118 0.0947480 0.0176381 -1.4057406 48 O -1.9818487 -0.2328155 -0.3966373 -0.2615759 -1.5626627 -0.0834129 -0.2735662 -0.1397115 -1.5902927 49 O -1.9818487 -0.2328155 -0.3966373 -0.2615759 -1.5626627 -0.0834129 -0.2735662 -0.1397115 -1.5902927 50 O -1.6736236 -0.4254272 0.1924328 -0.6280749 -2.5370307 0.4140868 0.2005616 0.2158157 -1.4749152 51 O -1.3417894 0.2303467 -0.1934494 -0.0240576 -1.7099559 0.5224012 0.0666540 0.5103543 -2.7494903 52 O -1.9818487 0.2328155 -0.3966373 0.2615759 -1.5626627 0.0834129 -0.2735662 0.1397115 -1.5902927 53 O -1.9818487 0.2328155 -0.3966373 0.2615759 -1.5626627 0.0834129 -0.2735662 0.1397115 -1.5902927 54 O -1.6736236 -0.4254272 0.1924328 -0.6280749 -2.5370307 0.4140868 0.2005616 0.2158157 -1.4749152 55 O -1.3417894 0.2303467 -0.1934494 -0.0240576 -1.7099559 0.5224012 0.0666540 0.5103543 -2.7494903 56 O -2.1197115 0.3468969 -0.3435868 0.5111695 -1.6050872 0.0729746 -0.5860217 0.3445220 -1.6372212 57 O -1.6736236 0.4254272 0.1924328 0.6280749 -2.5370307 -0.4140868 0.2005616 -0.2158157 -1.4749152 58 O -2.4642998 -0.1153771 0.5000434 -0.1440120 -1.5130469 0.0640633 0.3843378 0.1099319 -1.7879218 59 O -1.7484121 0.1211451 -0.1923384 0.1210170 -1.5884610 0.3012537 -0.1922771 0.2856135 -2.2091716 60 O -2.1197115 -0.3468969 -0.3435868 -0.5111695 -1.6050872 -0.0729746 -0.5860217 -0.3445220 -1.6372212 61 O -2.1197115 0.3468969 -0.3435868 0.5111695 -1.6050872 0.0729746 -0.5860217 0.3445220 -1.6372212 62 O -2.4642998 -0.1153771 0.5000434 -0.1440120 -1.5130469 0.0640633 0.3843378 0.1099319 -1.7879218 63 O -2.4642998 0.1153771 0.5000434 0.1440120 -1.5130469 -0.0640633 0.3843378 -0.1099319 -1.7879218 64 O -1.7484121 0.1211451 -0.1923384 0.1210170 -1.5884610 0.3012537 -0.1922771 0.2856135 -2.2091716 65 O -1.6736236 0.4254272 0.1924328 0.6280749 -2.5370307 -0.4140868 0.2005616 -0.2158157 -1.4749152 66 O -1.5679386 -0.0262384 0.0351387 0.0323960 -2.1548883 -0.0772118 0.0947480 -0.0176381 -1.4057406 67 O -2.1197115 -0.3468969 -0.3435868 -0.5111695 -1.6050872 -0.0729746 -0.5860217 -0.3445220 -1.6372212 68 O -1.5679386 -0.0262384 0.0351387 0.0323960 -2.1548883 -0.0772118 0.0947480 -0.0176381 -1.4057406 ---------------------------------------------------------------------------- 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 ... [ 3 8 5 ] 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: 0.40, Number of G-points: 309, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 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 1.083 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.135 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.721 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 5.967 ( 0.000 0.000 0.000) 0.000 5.987 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.104 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.253 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.373 ( 0.000 0.000 0.000) 0.000 6.407 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.494 ( 0.000 0.000 0.000) 0.000 6.518 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 6.718 ( 0.000 0.000 0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 0.000) 0.000 7.133 ( 0.000 0.000 0.000) 0.000 7.138 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.243 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.447 ( 0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.641 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 7.729 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 7.747 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 7.866 ( 0.000 0.000 0.000) 0.000 7.959 ( 0.000 0.000 0.000) 0.000 8.048 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.198 ( 0.000 0.000 0.000) 0.000 8.247 ( 0.000 0.000 0.000) 0.000 8.287 ( 0.000 0.000 0.000) 0.000 8.301 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.391 ( 0.000 0.000 0.000) 0.000 8.427 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.550 ( 0.000 0.000 0.000) 0.000 8.686 ( 0.000 0.000 0.000) 0.000 8.783 ( 0.000 0.000 0.000) 0.000 8.790 ( 0.000 0.000 0.000) 0.000 8.811 ( 0.000 0.000 0.000) 0.000 8.846 ( 0.000 0.000 0.000) 0.000 8.894 ( 0.000 0.000 0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 9.278 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.368 ( 0.000 0.000 0.000) 0.000 9.391 ( 0.000 0.000 0.000) 0.000 9.402 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.725 ( 0.000 0.000 0.000) 0.000 9.747 ( 0.000 0.000 0.000) 0.000 9.878 ( 0.000 0.000 0.000) 0.000 9.941 ( 0.000 0.000 0.000) 0.000 10.386 ( 0.000 0.000 0.000) 0.000 10.388 ( 0.000 0.000 0.000) 0.000 10.412 ( 0.000 0.000 0.000) 0.000 10.481 ( 0.000 0.000 0.000) 0.000 10.746 ( 0.000 0.000 0.000) 0.000 10.847 ( 0.000 0.000 0.000) 0.000 10.864 ( 0.000 0.000 0.000) 0.000 11.100 ( 0.000 0.000 0.000) 0.000 11.851 ( 0.000 0.000 0.000) 0.000 11.956 ( 0.000 0.000 0.000) 0.000 12.556 ( 0.000 0.000 0.000) 0.000 12.761 ( 0.000 0.000 0.000) 0.000 13.080 ( 0.000 0.000 0.000) 0.000 13.236 ( 0.000 0.000 0.000) 0.000 13.517 ( 0.000 0.000 0.000) 0.000 13.556 ( 0.000 0.000 0.000) 0.000 14.262 ( 0.000 0.000 0.000) 0.000 14.430 ( 0.000 0.000 0.000) 0.000 14.589 ( 0.000 0.000 0.000) 0.000 14.599 ( 0.000 0.000 0.000) 0.000 14.809 ( 0.000 0.000 0.000) 0.000 14.811 ( 0.000 0.000 0.000) 0.000 15.170 ( 0.000 0.000 0.000) 0.000 15.226 ( 0.000 0.000 0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.442 ( 0.000 0.000 0.000) 0.000 15.472 ( 0.000 0.000 0.000) 0.000 15.617 ( 0.000 0.000 0.000) 0.000 15.792 ( 0.000 0.000 0.000) 0.000 15.856 ( 0.000 0.000 0.000) 0.000 16.039 ( 0.000 0.000 0.000) 0.000 16.383 ( 0.000 0.000 0.000) 0.000 16.435 ( 0.000 0.000 0.000) 0.000 16.560 ( 0.000 0.000 0.000) 0.000 16.589 ( 0.000 0.000 0.000) 0.000 16.597 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 19.141 0.000 6.103) 20.090 0.468 ( 24.276 0.000 2.511) 24.406 0.748 ( 37.024 0.000 0.155) 37.024 0.765 ( -18.075 0.000 -6.145) 19.091 0.913 ( -21.878 0.000 -2.178) 21.986 1.348 ( 8.528 0.000 3.564) 9.243 1.398 ( -19.099 0.000 -0.107) 19.099 1.574 ( -7.181 0.000 0.581) 7.204 1.582 ( 3.035 0.000 0.694) 3.113 1.617 ( -0.199 0.000 -3.457) 3.462 1.685 ( 8.251 0.000 2.041) 8.500 1.705 ( -5.337 0.000 0.050) 5.337 1.793 ( -2.252 0.000 -2.092) 3.073 1.795 ( -1.520 0.000 1.688) 2.272 1.872 ( 0.447 0.000 3.640) 3.667 1.931 ( -0.379 0.000 -4.092) 4.109 2.028 ( -2.484 0.000 -0.699) 2.580 2.042 ( -2.126 0.000 -0.566) 2.200 2.157 ( 2.525 0.000 -4.143) 4.852 2.226 ( -1.108 0.000 5.486) 5.596 2.274 ( -1.582 0.000 -0.447) 1.644 2.339 ( 3.775 0.000 -0.075) 3.776 2.481 ( -0.705 0.000 -0.378) 0.800 2.489 ( -0.019 0.000 0.123) 0.124 2.557 ( 0.389 0.000 0.447) 0.592 2.561 ( 1.245 0.000 -0.847) 1.506 2.601 ( 1.279 0.000 -0.943) 1.590 2.746 ( -0.125 0.000 0.166) 0.208 2.897 ( -1.050 0.000 -0.528) 1.175 2.981 ( -0.696 0.000 0.641) 0.946 3.092 ( 5.498 0.000 0.484) 5.519 3.155 ( 0.997 0.000 0.575) 1.152 3.229 ( -1.292 0.000 -1.751) 2.176 3.272 ( 4.967 0.000 -1.774) 5.275 3.390 ( 0.287 0.000 0.337) 0.443 3.402 ( 5.030 0.000 3.047) 5.880 3.499 ( -2.878 0.000 -4.035) 4.957 3.523 ( 4.018 0.000 4.140) 5.769 3.595 ( -2.382 0.000 1.563) 2.849 3.633 ( 0.387 0.000 0.195) 0.433 3.689 ( 1.881 0.000 1.888) 2.665 3.742 ( -0.064 0.000 -0.893) 0.896 3.789 ( -5.594 0.000 -1.215) 5.724 3.793 ( -3.027 0.000 -0.048) 3.027 3.864 ( -2.391 0.000 -0.876) 2.547 3.915 ( 1.670 0.000 0.664) 1.798 3.982 ( -0.839 0.000 -0.240) 0.873 4.017 ( -0.913 0.000 -1.696) 1.926 4.033 ( -1.218 0.000 -2.163) 2.482 4.033 ( -3.652 0.000 0.302) 3.664 4.107 ( -0.649 0.000 -1.977) 2.080 4.141 ( -0.301 0.000 1.562) 1.591 4.206 ( 0.378 0.000 -0.452) 0.589 4.284 ( 5.070 0.000 0.327) 5.080 4.300 ( 1.579 0.000 -1.673) 2.301 4.384 ( 1.598 0.000 1.398) 2.123 4.420 ( -4.410 0.000 -2.479) 5.059 4.443 ( -0.281 0.000 -1.534) 1.559 4.461 ( -1.168 0.000 0.980) 1.525 4.534 ( 0.217 0.000 2.910) 2.918 4.559 ( -0.306 0.000 -2.656) 2.674 4.566 ( 0.997 0.000 2.149) 2.369 4.660 ( -1.757 0.000 0.992) 2.018 4.672 ( 3.911 0.000 1.573) 4.216 4.758 ( -1.453 0.000 -0.018) 1.453 4.780 ( -0.128 0.000 -0.338) 0.361 4.794 ( -2.026 0.000 -3.267) 3.844 4.828 ( 0.847 0.000 -4.529) 4.608 4.839 ( 0.477 0.000 3.209) 3.244 4.881 ( 1.907 0.000 2.485) 3.133 4.954 ( -0.006 0.000 -3.995) 3.995 4.968 ( -0.120 0.000 3.829) 3.831 4.983 ( 4.760 0.000 0.492) 4.785 5.067 ( -1.745 0.000 0.721) 1.888 5.115 ( -4.324 0.000 1.893) 4.720 5.148 ( 0.455 0.000 -0.511) 0.684 5.182 ( -1.704 0.000 -5.424) 5.685 5.229 ( 1.598 0.000 3.732) 4.060 5.232 ( 4.489 0.000 4.826) 6.591 5.292 ( 1.801 0.000 -0.327) 1.831 5.321 ( -2.748 0.000 -3.482) 4.436 5.366 ( -2.415 0.000 1.925) 3.088 5.378 ( -3.490 0.000 -1.388) 3.756 5.396 ( -1.071 0.000 -0.719) 1.290 5.541 ( 2.981 0.000 -2.213) 3.713 5.554 ( 3.342 0.000 -4.358) 5.492 5.628 ( -3.084 0.000 4.160) 5.179 5.641 ( 2.296 0.000 6.249) 6.658 5.741 ( -3.845 0.000 2.093) 4.378 5.753 ( -4.997 0.000 1.316) 5.167 5.798 ( -1.436 0.000 -0.893) 1.691 5.865 ( 6.015 0.000 -3.321) 6.871 5.937 ( -0.351 0.000 -1.600) 1.638 5.981 ( 1.820 0.000 0.182) 1.829 6.037 ( 4.182 0.000 -5.077) 6.577 6.039 ( -1.789 0.000 -1.125) 2.113 6.113 ( 3.929 0.000 2.599) 4.711 6.120 ( -3.631 0.000 0.129) 3.633 6.154 ( 0.023 0.000 1.975) 1.975 6.184 ( 1.152 0.000 5.697) 5.813 6.205 ( -3.425 0.000 2.602) 4.302 6.220 ( 0.805 0.000 -0.158) 0.820 6.251 ( -3.829 0.000 -5.637) 6.815 6.336 ( 1.217 0.000 -0.246) 1.241 6.403 ( -0.390 0.000 1.841) 1.882 6.439 ( 1.885 0.000 0.387) 1.924 6.485 ( 1.459 0.000 -0.577) 1.569 6.520 ( 0.713 0.000 -0.532) 0.890 6.557 ( 2.215 0.000 -0.296) 2.235 6.600 ( -1.768 0.000 0.336) 1.800 6.687 ( -1.722 0.000 -3.248) 3.676 6.731 ( 1.992 0.000 -1.509) 2.499 6.752 ( -0.956 0.000 3.470) 3.599 6.859 ( 0.650 0.000 2.883) 2.955 6.893 ( 0.777 0.000 -0.038) 0.778 6.971 ( -0.009 0.000 0.098) 0.098 6.996 ( -1.621 0.000 -0.569) 1.718 6.998 ( -0.479 0.000 -0.756) 0.895 7.128 ( -0.416 0.000 -0.945) 1.033 7.166 ( 0.262 0.000 2.264) 2.279 7.189 ( 1.974 0.000 -1.968) 2.787 7.215 ( -0.239 0.000 0.489) 0.544 7.230 ( -1.180 0.000 1.132) 1.635 7.320 ( 0.479 0.000 2.115) 2.169 7.382 ( 1.409 0.000 -1.444) 2.018 7.446 ( 0.178 0.000 -0.787) 0.807 7.455 ( -0.500 0.000 0.833) 0.972 7.537 ( -0.947 0.000 1.476) 1.754 7.574 ( 0.763 0.000 0.033) 0.764 7.615 ( -1.968 0.000 -1.097) 2.253 7.640 ( -3.074 0.000 -0.097) 3.076 7.697 ( -1.521 0.000 -3.989) 4.269 7.767 ( 0.788 0.000 -1.591) 1.775 7.780 ( 0.397 0.000 0.078) 0.405 7.817 ( 1.161 0.000 3.773) 3.948 7.825 ( 2.379 0.000 3.783) 4.469 7.882 ( -0.255 0.000 -2.437) 2.450 7.896 ( 4.817 0.000 -2.029) 5.227 7.956 ( -0.422 0.000 -0.204) 0.469 8.003 ( -3.504 0.000 0.607) 3.556 8.157 ( 0.121 0.000 0.113) 0.166 8.198 ( -0.061 0.000 0.063) 0.088 8.287 ( -3.470 0.000 0.197) 3.476 8.321 ( 1.644 0.000 -3.449) 3.821 8.333 ( 1.666 0.000 0.133) 1.671 8.341 ( 1.887 0.000 -0.038) 1.887 8.456 ( 2.313 0.000 0.361) 2.341 8.487 ( 0.473 0.000 -0.345) 0.585 8.530 ( -1.620 0.000 -0.182) 1.630 8.616 ( -4.970 0.000 -3.562) 6.115 8.713 ( 0.408 0.000 -2.358) 2.393 8.743 ( -1.377 0.000 0.803) 1.593 8.784 ( 0.011 0.000 -0.476) 0.476 8.839 ( 2.165 0.000 0.780) 2.301 8.936 ( 2.320 0.000 -0.467) 2.367 9.061 ( -4.059 0.000 -0.140) 4.061 9.265 ( 3.212 0.000 -5.048) 5.983 9.289 ( 0.513 0.000 3.536) 3.573 9.318 ( 0.058 0.000 -4.325) 4.325 9.374 ( -1.464 0.000 2.083) 2.547 9.386 ( 0.590 0.000 -0.489) 0.767 9.412 ( -0.352 0.000 -1.008) 1.068 9.426 ( 3.258 0.000 -2.410) 4.052 9.523 ( -3.388 0.000 20.049) 20.333 9.707 ( -1.546 0.000 0.394) 1.595 9.805 ( 1.212 0.000 -1.631) 2.032 9.890 ( 1.080 0.000 0.459) 1.174 9.928 ( -1.072 0.000 -0.349) 1.127 10.384 ( -0.073 0.000 -0.436) 0.442 10.391 ( 0.134 0.000 0.470) 0.489 10.411 ( -0.040 0.000 0.018) 0.044 10.482 ( 0.039 0.000 0.008) 0.040 10.747 ( 0.027 0.000 0.036) 0.045 10.862 ( -0.109 0.000 -0.014) 0.109 11.011 ( 0.075 0.000 -9.780) 9.780 11.102 ( 0.125 0.000 -0.051) 0.136 11.851 ( 0.011 0.000 -0.025) 0.027 12.074 ( -0.097 0.000 14.265) 14.265 12.556 ( 0.016 0.000 -0.055) 0.057 12.760 ( -0.113 0.000 0.203) 0.232 13.098 ( -0.087 0.000 3.098) 3.100 13.238 ( 0.090 0.000 0.006) 0.090 13.514 ( -0.179 0.000 0.243) 0.302 13.560 ( 0.223 0.000 -0.344) 0.410 14.262 ( -0.017 0.000 -0.241) 0.242 14.582 ( -0.184 0.000 -0.330) 0.377 14.594 ( 0.179 0.000 0.224) 0.287 14.806 ( -0.184 0.000 -0.198) 0.271 14.812 ( 0.049 0.000 0.264) 0.269 15.122 ( -1.963 0.000 0.700) 2.084 15.284 ( 2.662 0.000 -0.922) 2.817 15.306 ( 0.269 0.000 -17.667) 17.669 15.320 ( 0.228 0.000 -3.226) 3.234 15.422 ( -1.921 0.000 12.215) 12.365 15.535 ( 1.800 0.000 8.126) 8.323 15.612 ( -0.357 0.000 0.246) 0.434 15.788 ( -0.239 0.000 0.250) 0.346 16.006 ( -0.643 0.000 1.233) 1.391 16.047 ( 0.314 0.000 0.344) 0.466 16.387 ( 0.259 0.000 -0.115) 0.284 16.560 ( -0.023 0.000 -0.022) 0.032 16.585 ( -0.224 0.000 -0.190) 0.294 16.598 ( -0.006 0.000 0.121) 0.122 16.604 ( -0.013 0.000 1.359) 1.359 ======================= Grid point 3 (3/40) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 17.884 0.000) 17.884 0.505 ( 0.000 23.442 0.000) 23.442 0.777 ( 0.000 30.995 0.000) 30.995 1.159 ( 0.000 8.882 0.000) 8.882 1.214 ( 0.000 7.884 0.000) 7.884 1.314 ( 0.000 6.417 0.000) 6.417 1.440 ( 0.000 3.704 0.000) 3.704 1.554 ( 0.000 2.446 0.000) 2.446 1.565 ( 0.000 5.360 0.000) 5.360 1.705 ( 0.000 5.871 0.000) 5.871 1.723 ( 0.000 -0.659 0.000) 0.659 1.773 ( 0.000 1.629 0.000) 1.629 1.887 ( 0.000 1.172 0.000) 1.172 1.912 ( 0.000 6.069 0.000) 6.069 1.935 ( 0.000 1.169 0.000) 1.169 1.979 ( 0.000 4.125 0.000) 4.125 2.049 ( 0.000 0.813 0.000) 0.813 2.111 ( 0.000 0.783 0.000) 0.783 2.146 ( 0.000 2.413 0.000) 2.413 2.218 ( 0.000 0.275 0.000) 0.275 2.293 ( 0.000 3.558 0.000) 3.558 2.368 ( 0.000 1.271 0.000) 1.271 2.380 ( 0.000 -6.849 0.000) 6.849 2.459 ( 0.000 -2.590 0.000) 2.590 2.570 ( 0.000 -0.616 0.000) 0.616 2.582 ( 0.000 0.644 0.000) 0.644 2.612 ( 0.000 1.120 0.000) 1.120 2.740 ( 0.000 -0.455 0.000) 0.455 2.909 ( 0.000 -1.335 0.000) 1.335 2.999 ( 0.000 -2.357 0.000) 2.357 3.029 ( 0.000 2.285 0.000) 2.285 3.080 ( 0.000 -3.680 0.000) 3.680 3.163 ( 0.000 -4.062 0.000) 4.062 3.228 ( 0.000 1.783 0.000) 1.783 3.232 ( 0.000 0.173 0.000) 0.173 3.422 ( 0.000 -4.857 0.000) 4.857 3.448 ( 0.000 -4.963 0.000) 4.963 3.542 ( 0.000 -5.632 0.000) 5.632 3.584 ( 0.000 -5.609 0.000) 5.609 3.632 ( 0.000 -1.315 0.000) 1.315 3.641 ( 0.000 -5.473 0.000) 5.473 3.711 ( 0.000 0.469 0.000) 0.469 3.746 ( 0.000 -0.081 0.000) 0.081 3.797 ( 0.000 -1.375 0.000) 1.375 3.897 ( 0.000 -0.113 0.000) 0.113 3.905 ( 0.000 -1.773 0.000) 1.773 3.974 ( 0.000 -2.540 0.000) 2.540 4.028 ( 0.000 0.048 0.000) 0.048 4.045 ( 0.000 -3.796 0.000) 3.796 4.099 ( 0.000 -2.029 0.000) 2.029 4.119 ( 0.000 2.021 0.000) 2.021 4.155 ( 0.000 -0.892 0.000) 0.892 4.234 ( 0.000 2.787 0.000) 2.787 4.291 ( 0.000 2.851 0.000) 2.851 4.302 ( 0.000 4.810 0.000) 4.810 4.351 ( 0.000 0.748 0.000) 0.748 4.406 ( 0.000 -1.496 0.000) 1.496 4.448 ( 0.000 -0.348 0.000) 0.348 4.474 ( 0.000 -5.221 0.000) 5.221 4.511 ( 0.000 -0.930 0.000) 0.930 4.536 ( 0.000 0.402 0.000) 0.402 4.593 ( 0.000 0.208 0.000) 0.208 4.667 ( 0.000 0.789 0.000) 0.789 4.676 ( 0.000 0.598 0.000) 0.598 4.756 ( 0.000 1.300 0.000) 1.300 4.786 ( 0.000 -2.274 0.000) 2.274 4.817 ( 0.000 -0.123 0.000) 0.123 4.829 ( 0.000 -2.941 0.000) 2.941 4.850 ( 0.000 0.878 0.000) 0.878 4.908 ( 0.000 0.107 0.000) 0.107 4.935 ( 0.000 -2.273 0.000) 2.273 4.986 ( 0.000 2.440 0.000) 2.440 5.006 ( 0.000 3.012 0.000) 3.012 5.036 ( 0.000 0.941 0.000) 0.941 5.084 ( 0.000 -3.266 0.000) 3.266 5.115 ( 0.000 -3.140 0.000) 3.140 5.160 ( 0.000 1.188 0.000) 1.188 5.192 ( 0.000 -0.004 0.000) 0.004 5.246 ( 0.000 -1.465 0.000) 1.465 5.314 ( 0.000 -0.589 0.000) 0.589 5.344 ( 0.000 1.641 0.000) 1.641 5.403 ( 0.000 1.062 0.000) 1.062 5.418 ( 0.000 3.552 0.000) 3.552 5.483 ( 0.000 -0.873 0.000) 0.873 5.515 ( 0.000 -5.157 0.000) 5.157 5.545 ( 0.000 0.955 0.000) 0.955 5.566 ( 0.000 2.046 0.000) 2.046 5.646 ( 0.000 -5.341 0.000) 5.341 5.674 ( 0.000 -2.181 0.000) 2.181 5.719 ( 0.000 -7.542 0.000) 7.542 5.723 ( 0.000 -0.034 0.000) 0.034 5.792 ( 0.000 -1.756 0.000) 1.756 5.823 ( 0.000 -3.584 0.000) 3.584 5.936 ( 0.000 -4.235 0.000) 4.235 5.953 ( 0.000 -1.171 0.000) 1.171 6.017 ( 0.000 -0.754 0.000) 0.754 6.038 ( 0.000 -5.018 0.000) 5.018 6.111 ( 0.000 -5.672 0.000) 5.672 6.147 ( 0.000 -4.334 0.000) 4.334 6.150 ( 0.000 -0.809 0.000) 0.809 6.180 ( 0.000 -1.616 0.000) 1.616 6.248 ( 0.000 1.231 0.000) 1.231 6.257 ( 0.000 2.266 0.000) 2.266 6.331 ( 0.000 -0.519 0.000) 0.519 6.351 ( 0.000 -1.083 0.000) 1.083 6.369 ( 0.000 -2.081 0.000) 2.081 6.518 ( 0.000 1.996 0.000) 1.996 6.520 ( 0.000 0.047 0.000) 0.047 6.616 ( 0.000 -2.535 0.000) 2.535 6.630 ( 0.000 2.702 0.000) 2.702 6.681 ( 0.000 4.096 0.000) 4.096 6.683 ( 0.000 2.771 0.000) 2.771 6.724 ( 0.000 -0.405 0.000) 0.405 6.848 ( 0.000 1.444 0.000) 1.444 6.863 ( 0.000 0.502 0.000) 0.502 6.977 ( 0.000 1.032 0.000) 1.032 6.997 ( 0.000 1.786 0.000) 1.786 7.075 ( 0.000 -4.329 0.000) 4.329 7.101 ( 0.000 3.346 0.000) 3.346 7.141 ( 0.000 0.735 0.000) 0.735 7.198 ( 0.000 -1.625 0.000) 1.625 7.220 ( 0.000 -0.229 0.000) 0.229 7.283 ( 0.000 -2.735 0.000) 2.735 7.338 ( 0.000 -5.564 0.000) 5.564 7.450 ( 0.000 5.098 0.000) 5.098 7.459 ( 0.000 2.682 0.000) 2.682 7.570 ( 0.000 0.166 0.000) 0.166 7.593 ( 0.000 3.057 0.000) 3.057 7.606 ( 0.000 5.154 0.000) 5.154 7.649 ( 0.000 -3.618 0.000) 3.618 7.666 ( 0.000 -2.286 0.000) 2.286 7.721 ( 0.000 4.152 0.000) 4.152 7.733 ( 0.000 -0.402 0.000) 0.402 7.769 ( 0.000 0.086 0.000) 0.086 7.773 ( 0.000 0.852 0.000) 0.852 7.823 ( 0.000 1.146 0.000) 1.146 7.853 ( 0.000 3.751 0.000) 3.751 7.906 ( 0.000 -2.868 0.000) 2.868 7.956 ( 0.000 3.873 0.000) 3.873 8.135 ( 0.000 -2.888 0.000) 2.888 8.197 ( 0.000 3.379 0.000) 3.379 8.198 ( 0.000 -0.846 0.000) 0.846 8.269 ( 0.000 0.909 0.000) 0.909 8.308 ( 0.000 2.120 0.000) 2.120 8.310 ( 0.000 2.326 0.000) 2.326 8.389 ( 0.000 -0.792 0.000) 0.792 8.394 ( 0.000 0.796 0.000) 0.796 8.401 ( 0.000 -0.023 0.000) 0.023 8.521 ( 0.000 2.950 0.000) 2.950 8.572 ( 0.000 0.989 0.000) 0.989 8.723 ( 0.000 1.597 0.000) 1.597 8.761 ( 0.000 -0.440 0.000) 0.440 8.790 ( 0.000 1.022 0.000) 1.022 8.899 ( 0.000 0.580 0.000) 0.580 8.954 ( 0.000 5.438 0.000) 5.438 9.043 ( 0.000 -6.197 0.000) 6.197 9.161 ( 0.000 2.594 0.000) 2.594 9.241 ( 0.000 -2.551 0.000) 2.551 9.328 ( 0.000 0.463 0.000) 0.463 9.364 ( 0.000 -2.564 0.000) 2.564 9.380 ( 0.000 -0.895 0.000) 0.895 9.428 ( 0.000 2.587 0.000) 2.587 9.485 ( 0.000 0.092 0.000) 0.092 9.518 ( 0.000 2.197 0.000) 2.197 9.750 ( 0.000 1.361 0.000) 1.361 9.760 ( 0.000 3.129 0.000) 3.129 9.973 ( 0.000 2.510 0.000) 2.510 10.043 ( 0.000 -0.456 0.000) 0.456 10.376 ( 0.000 -0.811 0.000) 0.811 10.378 ( 0.000 -0.767 0.000) 0.767 10.482 ( 0.000 0.092 0.000) 0.092 10.503 ( 0.000 5.069 0.000) 5.069 10.772 ( 0.000 2.258 0.000) 2.258 10.841 ( 0.000 -0.360 0.000) 0.360 11.085 ( 0.000 -1.292 0.000) 1.292 11.185 ( 0.000 -6.110 0.000) 6.110 11.911 ( 0.000 5.222 0.000) 5.222 12.006 ( 0.000 4.466 0.000) 4.466 12.737 ( 0.000 -1.770 0.000) 1.770 12.846 ( 0.000 0.009 0.000) 0.009 13.165 ( 0.000 7.132 0.000) 7.132 13.286 ( 0.000 4.331 0.000) 4.331 13.541 ( 0.000 2.008 0.000) 2.008 13.766 ( 0.000 -0.259 0.000) 0.259 14.278 ( 0.000 1.251 0.000) 1.251 14.432 ( 0.000 -0.192 0.000) 0.192 14.634 ( 0.000 3.664 0.000) 3.664 14.653 ( 0.000 5.570 0.000) 5.570 14.864 ( 0.000 4.405 0.000) 4.405 15.141 ( 0.000 -2.455 0.000) 2.455 15.192 ( 0.000 -3.101 0.000) 3.101 15.322 ( 0.000 -0.077 0.000) 0.077 15.433 ( 0.000 -2.743 0.000) 2.743 15.461 ( 0.000 1.590 0.000) 1.590 15.609 ( 0.000 -0.430 0.000) 0.430 15.773 ( 0.000 -0.299 0.000) 0.299 15.854 ( 0.000 -0.227 0.000) 0.227 15.871 ( 0.000 0.763 0.000) 0.763 16.000 ( 0.000 -3.547 0.000) 3.547 16.319 ( 0.000 -5.200 0.000) 5.200 16.447 ( 0.000 0.460 0.000) 0.460 16.537 ( 0.000 -1.687 0.000) 1.687 16.584 ( 0.000 -0.473 0.000) 0.473 16.689 ( 0.000 -1.558 0.000) 1.558 ======================= Grid point 4 (4/40) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 10.625 16.289 -0.572) 19.456 0.647 ( 19.935 11.368 -5.964) 23.711 0.882 ( -10.052 10.052 0.104) 14.216 1.040 ( -13.131 12.056 3.003) 18.077 1.050 ( 12.466 22.529 2.736) 25.893 1.368 ( 1.296 2.395 0.381) 2.750 1.475 ( -3.754 5.978 -0.398) 7.070 1.546 ( -5.415 1.002 -0.164) 5.509 1.636 ( -1.659 3.587 -0.555) 3.991 1.711 ( 4.310 6.423 0.995) 7.798 1.730 ( 5.289 3.713 1.157) 6.566 1.763 ( -1.731 4.867 1.992) 5.536 1.804 ( -2.749 2.972 -0.592) 4.091 1.856 ( -4.557 4.610 -1.964) 6.773 1.862 ( -1.470 0.937 0.483) 1.809 1.981 ( 0.781 4.804 -1.046) 4.978 2.058 ( -4.066 3.135 -1.968) 5.499 2.064 ( -0.036 1.896 0.406) 1.939 2.147 ( 1.575 -1.203 -2.620) 3.285 2.239 ( -1.055 0.687 3.235) 3.471 2.310 ( 0.941 1.429 0.153) 1.718 2.350 ( -1.094 0.910 -0.343) 1.464 2.365 ( -0.718 -7.532 -0.407) 7.577 2.477 ( 0.875 -1.112 0.276) 1.441 2.582 ( 0.790 -0.210 0.764) 1.119 2.587 ( 0.110 -0.382 -1.091) 1.161 2.598 ( -0.175 1.636 -0.408) 1.696 2.738 ( -0.263 -0.727 0.265) 0.817 2.904 ( -0.539 -0.892 -0.493) 1.152 3.011 ( -0.576 1.882 0.084) 1.970 3.054 ( 1.317 -3.293 0.829) 3.642 3.103 ( 5.347 -3.082 0.052) 6.172 3.148 ( -2.095 -5.121 -0.913) 5.608 3.280 ( 4.982 -2.438 0.058) 5.547 3.331 ( 4.766 1.445 2.198) 5.444 3.418 ( -2.555 -4.281 -4.087) 6.447 3.462 ( 3.391 -5.221 3.315) 7.053 3.503 ( -2.807 1.813 1.008) 3.491 3.575 ( 0.515 -9.077 0.947) 9.141 3.602 ( -1.856 -1.857 -0.901) 2.776 3.644 ( -0.860 -6.073 -0.361) 6.144 3.671 ( -3.734 -0.554 1.407) 4.029 3.700 ( -3.088 -3.452 -1.216) 4.789 3.784 ( 0.826 -0.383 -1.091) 1.421 3.876 ( -1.683 0.710 -0.625) 1.931 3.933 ( 2.734 -1.624 0.140) 3.183 4.016 ( 1.475 -0.094 0.278) 1.504 4.027 ( 1.947 2.039 0.608) 2.884 4.055 ( -0.122 2.056 0.089) 2.062 4.088 ( -2.706 1.084 1.700) 3.374 4.105 ( -1.150 0.013 -0.783) 1.391 4.165 ( -2.730 1.133 -2.583) 3.925 4.185 ( 1.742 -2.296 -1.509) 3.253 4.243 ( -1.201 4.434 -0.514) 4.623 4.328 ( -2.184 -0.976 0.889) 2.552 4.360 ( 1.006 -0.994 -1.969) 2.424 4.398 ( -1.464 -1.613 0.861) 2.342 4.431 ( 2.138 1.616 0.978) 2.853 4.488 ( 0.404 -0.098 1.778) 1.826 4.516 ( -0.461 -5.531 -1.884) 5.861 4.558 ( 0.734 1.760 2.575) 3.204 4.586 ( 1.250 0.572 -3.322) 3.595 4.633 ( -1.985 2.799 2.147) 4.048 4.659 ( -0.291 -2.624 0.119) 2.643 4.756 ( -4.851 -1.125 0.652) 5.023 4.773 ( -0.393 -1.092 -0.802) 1.411 4.822 ( 0.516 -0.559 0.583) 0.958 4.835 ( 1.092 2.160 -2.119) 3.216 4.886 ( 3.872 -0.593 0.451) 3.943 4.897 ( 2.081 2.919 -0.128) 3.587 4.972 ( -0.191 1.256 3.596) 3.813 4.991 ( 1.428 1.851 -3.738) 4.409 5.015 ( 2.295 -2.229 2.651) 4.155 5.053 ( 1.330 2.679 2.284) 3.764 5.090 ( -1.818 -5.492 -4.025) 7.047 5.111 ( -2.149 -3.203 -4.134) 5.654 5.129 ( -1.491 -2.823 0.600) 3.248 5.173 ( -2.195 0.552 4.856) 5.358 5.242 ( -1.517 -1.853 -2.932) 3.786 5.302 ( 4.411 1.763 0.170) 4.753 5.331 ( -0.746 1.905 0.323) 2.071 5.364 ( -1.803 0.634 1.537) 2.453 5.397 ( -0.878 3.139 2.653) 4.203 5.438 ( -6.205 -1.871 -3.662) 7.444 5.536 ( 2.074 0.345 0.924) 2.296 5.554 ( 0.441 -3.691 1.155) 3.892 5.600 ( 1.523 3.007 -2.131) 3.988 5.621 ( -0.235 -3.866 -0.560) 3.913 5.690 ( 1.160 -5.563 3.480) 6.664 5.715 ( 0.679 0.339 0.411) 0.863 5.727 ( -0.915 -0.975 1.343) 1.895 5.831 ( 1.560 -4.415 -1.697) 4.980 5.842 ( 1.702 -5.485 -0.021) 5.743 5.952 ( -1.004 -3.270 -1.283) 3.653 5.973 ( 1.178 -4.816 -1.012) 5.061 6.017 ( 1.466 -3.093 -1.063) 3.584 6.060 ( 0.195 -6.531 -1.757) 6.766 6.085 ( -1.758 -3.062 -1.278) 3.755 6.121 ( -1.847 0.796 7.356) 7.626 6.132 ( -0.665 -3.688 0.967) 3.870 6.201 ( 1.833 -0.044 1.366) 2.287 6.239 ( -1.575 0.825 -3.572) 3.990 6.281 ( 1.463 2.205 1.005) 2.831 6.342 ( 0.879 0.270 -0.415) 1.009 6.379 ( 2.576 -2.363 -0.515) 3.534 6.413 ( 0.887 -3.978 -0.945) 4.184 6.466 ( 0.181 0.096 0.462) 0.505 6.515 ( -2.559 -0.131 1.815) 3.140 6.636 ( -0.113 -2.271 -1.660) 2.816 6.646 ( 2.480 2.359 -4.221) 5.434 6.666 ( -0.459 3.944 3.857) 5.535 6.746 ( 2.704 2.673 -3.696) 5.303 6.749 ( 1.127 1.133 0.154) 1.606 6.825 ( -0.218 -0.296 2.928) 2.951 6.880 ( 0.142 0.249 0.447) 0.531 6.954 ( -0.175 -0.214 0.503) 0.574 7.020 ( 0.263 1.074 2.781) 2.992 7.041 ( -2.650 -0.292 -2.243) 3.484 7.086 ( -0.113 0.241 0.601) 0.657 7.158 ( 0.702 -0.803 -0.217) 1.089 7.186 ( 0.005 0.611 -1.058) 1.222 7.231 ( -0.091 -1.471 0.381) 1.523 7.293 ( 1.061 -4.779 -0.318) 4.906 7.342 ( -0.576 -3.397 -0.058) 3.446 7.415 ( -1.131 7.255 1.150) 7.432 7.495 ( 1.118 4.097 -3.351) 5.410 7.510 ( -3.558 7.145 3.922) 8.894 7.563 ( -0.337 2.135 0.446) 2.207 7.607 ( 0.572 -0.205 3.091) 3.150 7.617 ( -0.185 0.603 -0.587) 0.861 7.657 ( -2.942 1.215 -5.710) 6.538 7.693 ( -2.011 1.724 0.537) 2.703 7.729 ( 1.291 -2.154 -0.168) 2.517 7.755 ( 0.588 -1.120 -0.178) 1.278 7.822 ( 0.711 0.918 -0.176) 1.174 7.860 ( 1.386 0.734 0.685) 1.711 7.870 ( 1.144 -0.049 2.800) 3.025 7.935 ( 1.708 0.601 -2.297) 2.925 7.972 ( 2.480 4.022 -2.102) 5.171 8.045 ( -4.840 2.800 2.570) 6.154 8.183 ( -0.378 1.662 0.027) 1.704 8.216 ( 0.841 1.549 0.213) 1.776 8.274 ( -2.115 -0.082 0.310) 2.139 8.294 ( 0.317 -0.012 -1.026) 1.073 8.344 ( 0.207 1.553 -0.804) 1.761 8.363 ( 1.016 0.904 -0.822) 1.589 8.439 ( 3.285 -2.949 -0.340) 4.428 8.482 ( 3.262 -1.340 -0.746) 3.605 8.494 ( -1.153 0.333 0.206) 1.218 8.587 ( -4.946 -0.900 -0.883) 5.104 8.689 ( 4.023 0.170 -0.247) 4.034 8.751 ( -1.219 2.427 2.537) 3.716 8.817 ( 0.283 1.913 -0.392) 1.974 8.895 ( -1.736 4.531 -1.832) 5.187 8.931 ( 1.268 -0.995 -1.274) 2.054 9.090 ( -0.998 2.730 2.150) 3.616 9.149 ( 2.190 -4.705 -3.105) 6.048 9.263 ( 1.340 -1.733 3.380) 4.028 9.316 ( -0.853 -0.594 -8.038) 8.105 9.348 ( -2.195 -0.407 6.403) 6.781 9.382 ( 1.266 -2.666 -1.273) 3.214 9.423 ( -0.262 0.936 2.521) 2.701 9.481 ( -0.421 -1.437 0.934) 1.764 9.523 ( 0.130 4.177 1.293) 4.374 9.717 ( -1.085 3.479 -0.396) 3.666 9.797 ( 1.299 0.696 -0.185) 1.485 9.960 ( -0.711 2.769 -0.002) 2.859 10.025 ( -0.907 2.503 0.753) 2.767 10.373 ( -0.120 -0.944 -0.256) 0.986 10.382 ( 0.155 -0.389 0.333) 0.535 10.482 ( -0.003 -0.026 0.161) 0.163 10.498 ( -0.274 6.013 0.119) 6.020 10.736 ( -1.430 2.435 -0.152) 2.828 10.896 ( 3.405 -2.891 1.445) 4.695 11.018 ( -4.919 0.903 -1.211) 5.145 11.149 ( -0.816 0.383 -3.663) 3.772 11.892 ( -0.545 4.873 -0.188) 4.907 12.072 ( 2.859 1.729 4.388) 5.515 12.726 ( -5.343 7.628 0.238) 9.316 12.736 ( -0.381 -1.398 -0.001) 1.449 13.170 ( 0.161 6.512 1.102) 6.607 13.286 ( 0.019 4.302 0.167) 4.305 13.550 ( 0.697 2.439 0.552) 2.596 13.640 ( -4.656 5.014 0.262) 6.847 14.277 ( -0.053 1.224 -0.172) 1.238 14.587 ( 5.776 -9.619 -1.146) 11.278 14.632 ( -0.101 4.109 0.091) 4.111 14.661 ( 1.029 5.485 -0.402) 5.595 14.857 ( -0.456 3.735 0.008) 3.763 15.092 ( -2.192 -1.148 1.057) 2.691 15.243 ( 2.578 -3.476 -1.166) 4.482 15.316 ( -0.885 -1.355 2.445) 2.932 15.376 ( -2.064 1.317 -4.725) 5.322 15.503 ( 1.453 -0.914 -0.818) 1.902 15.601 ( -0.741 4.316 2.065) 4.842 15.645 ( -5.168 7.006 2.774) 9.137 15.778 ( -0.167 -0.820 0.259) 0.876 15.967 ( 0.985 -2.838 0.974) 3.158 16.002 ( 0.290 -3.738 -0.609) 3.798 16.325 ( 0.272 -5.442 -0.043) 5.449 16.499 ( 2.472 -2.313 -1.609) 3.749 16.535 ( -0.178 -2.625 1.349) 2.957 16.588 ( 0.442 -0.546 0.420) 0.818 16.652 ( -2.108 0.606 -0.129) 2.197 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 18.168 0.000) 18.168 0.971 ( 0.000 20.555 0.000) 20.555 1.189 ( 0.000 12.158 0.000) 12.158 1.394 ( 0.000 8.927 0.000) 8.927 1.429 ( 0.000 8.390 0.000) 8.390 1.502 ( 0.000 9.577 0.000) 9.577 1.518 ( 0.000 4.260 0.000) 4.260 1.661 ( 0.000 5.657 0.000) 5.657 1.662 ( 0.000 8.605 0.000) 8.605 1.792 ( 0.000 4.501 0.000) 4.501 1.803 ( 0.000 3.197 0.000) 3.197 1.852 ( 0.000 4.939 0.000) 4.939 1.918 ( 0.000 1.171 0.000) 1.171 1.970 ( 0.000 3.020 0.000) 3.020 2.041 ( 0.000 -1.380 0.000) 1.380 2.059 ( 0.000 4.897 0.000) 4.897 2.070 ( 0.000 2.158 0.000) 2.158 2.129 ( 0.000 3.755 0.000) 3.755 2.204 ( 0.000 -4.190 0.000) 4.190 2.229 ( 0.000 4.668 0.000) 4.668 2.241 ( 0.000 0.641 0.000) 0.641 2.391 ( 0.000 -2.794 0.000) 2.794 2.408 ( 0.000 0.788 0.000) 0.788 2.413 ( 0.000 4.344 0.000) 4.344 2.542 ( 0.000 -1.661 0.000) 1.661 2.582 ( 0.000 -0.116 0.000) 0.116 2.637 ( 0.000 1.125 0.000) 1.125 2.722 ( 0.000 -1.547 0.000) 1.547 2.901 ( 0.000 1.070 0.000) 1.070 2.923 ( 0.000 -5.626 0.000) 5.626 3.009 ( 0.000 -3.013 0.000) 3.013 3.052 ( 0.000 1.868 0.000) 1.868 3.117 ( 0.000 -1.313 0.000) 1.313 3.226 ( 0.000 -3.878 0.000) 3.878 3.245 ( 0.000 1.061 0.000) 1.061 3.280 ( 0.000 -8.707 0.000) 8.707 3.358 ( 0.000 -3.522 0.000) 3.522 3.363 ( 0.000 -4.505 0.000) 4.505 3.426 ( 0.000 -5.399 0.000) 5.399 3.475 ( 0.000 -7.959 0.000) 7.959 3.659 ( 0.000 0.124 0.000) 0.124 3.701 ( 0.000 -5.537 0.000) 5.537 3.752 ( 0.000 -0.026 0.000) 0.026 3.788 ( 0.000 2.870 0.000) 2.870 3.857 ( 0.000 -1.185 0.000) 1.185 3.876 ( 0.000 -3.411 0.000) 3.411 3.896 ( 0.000 -7.712 0.000) 7.712 3.982 ( 0.000 -0.398 0.000) 0.398 4.021 ( 0.000 -0.517 0.000) 0.517 4.098 ( 0.000 5.844 0.000) 5.844 4.131 ( 0.000 -1.356 0.000) 1.356 4.183 ( 0.000 2.212 0.000) 2.212 4.267 ( 0.000 -0.344 0.000) 0.344 4.304 ( 0.000 -3.017 0.000) 3.017 4.337 ( 0.000 -6.479 0.000) 6.479 4.373 ( 0.000 2.385 0.000) 2.385 4.390 ( 0.000 -0.449 0.000) 0.449 4.424 ( 0.000 4.322 0.000) 4.322 4.466 ( 0.000 0.830 0.000) 0.830 4.529 ( 0.000 0.289 0.000) 0.289 4.563 ( 0.000 1.072 0.000) 1.072 4.611 ( 0.000 3.871 0.000) 3.871 4.634 ( 0.000 -1.629 0.000) 1.629 4.655 ( 0.000 -0.985 0.000) 0.985 4.710 ( 0.000 -4.907 0.000) 4.907 4.753 ( 0.000 -3.995 0.000) 3.995 4.776 ( 0.000 -1.353 0.000) 1.353 4.791 ( 0.000 -0.531 0.000) 0.531 4.800 ( 0.000 -0.457 0.000) 0.457 4.885 ( 0.000 -2.026 0.000) 2.026 4.909 ( 0.000 -2.541 0.000) 2.541 4.982 ( 0.000 -1.592 0.000) 1.592 5.007 ( 0.000 -5.837 0.000) 5.837 5.046 ( 0.000 1.283 0.000) 1.283 5.069 ( 0.000 -0.951 0.000) 0.951 5.122 ( 0.000 6.136 0.000) 6.136 5.137 ( 0.000 -0.679 0.000) 0.679 5.187 ( 0.000 -1.514 0.000) 1.514 5.221 ( 0.000 -1.956 0.000) 1.956 5.315 ( 0.000 -2.863 0.000) 2.863 5.348 ( 0.000 -2.472 0.000) 2.472 5.424 ( 0.000 -3.015 0.000) 3.015 5.434 ( 0.000 -0.371 0.000) 0.371 5.452 ( 0.000 -0.374 0.000) 0.374 5.455 ( 0.000 0.004 0.000) 0.004 5.474 ( 0.000 -0.915 0.000) 0.915 5.512 ( 0.000 -4.501 0.000) 4.501 5.619 ( 0.000 0.937 0.000) 0.937 5.688 ( 0.000 -0.903 0.000) 0.903 5.700 ( 0.000 5.945 0.000) 5.945 5.734 ( 0.000 2.057 0.000) 2.057 5.779 ( 0.000 -6.435 0.000) 6.435 5.828 ( 0.000 1.167 0.000) 1.167 5.850 ( 0.000 2.142 0.000) 2.142 5.905 ( 0.000 -3.001 0.000) 3.001 5.936 ( 0.000 -2.305 0.000) 2.305 5.993 ( 0.000 -10.296 0.000) 10.296 5.994 ( 0.000 0.098 0.000) 0.098 6.013 ( 0.000 -2.062 0.000) 2.062 6.064 ( 0.000 -4.251 0.000) 4.251 6.127 ( 0.000 -2.244 0.000) 2.244 6.243 ( 0.000 -2.629 0.000) 2.629 6.292 ( 0.000 0.960 0.000) 0.960 6.296 ( 0.000 -0.940 0.000) 0.940 6.344 ( 0.000 0.146 0.000) 0.146 6.393 ( 0.000 1.367 0.000) 1.367 6.506 ( 0.000 -0.281 0.000) 0.281 6.557 ( 0.000 3.440 0.000) 3.440 6.624 ( 0.000 -2.794 0.000) 2.794 6.630 ( 0.000 3.093 0.000) 3.093 6.724 ( 0.000 1.528 0.000) 1.528 6.724 ( 0.000 -0.614 0.000) 0.614 6.753 ( 0.000 1.554 0.000) 1.554 6.894 ( 0.000 -0.930 0.000) 0.930 6.924 ( 0.000 2.482 0.000) 2.482 6.951 ( 0.000 -2.941 0.000) 2.941 6.961 ( 0.000 -4.286 0.000) 4.286 7.027 ( 0.000 1.369 0.000) 1.369 7.064 ( 0.000 -6.589 0.000) 6.589 7.112 ( 0.000 -3.426 0.000) 3.426 7.205 ( 0.000 -2.601 0.000) 2.601 7.207 ( 0.000 1.679 0.000) 1.679 7.225 ( 0.000 -0.214 0.000) 0.214 7.267 ( 0.000 1.931 0.000) 1.931 7.513 ( 0.000 1.937 0.000) 1.937 7.545 ( 0.000 0.431 0.000) 0.431 7.576 ( 0.000 -1.697 0.000) 1.697 7.576 ( 0.000 2.463 0.000) 2.463 7.604 ( 0.000 -1.390 0.000) 1.390 7.655 ( 0.000 0.898 0.000) 0.898 7.682 ( 0.000 0.124 0.000) 0.124 7.750 ( 0.000 0.451 0.000) 0.451 7.758 ( 0.000 0.486 0.000) 0.486 7.796 ( 0.000 -0.069 0.000) 0.069 7.798 ( 0.000 3.354 0.000) 3.354 7.807 ( 0.000 -2.951 0.000) 2.951 7.909 ( 0.000 1.450 0.000) 1.450 7.911 ( 0.000 2.474 0.000) 2.474 8.032 ( 0.000 2.784 0.000) 2.784 8.087 ( 0.000 -1.860 0.000) 1.860 8.206 ( 0.000 3.005 0.000) 3.005 8.262 ( 0.000 1.966 0.000) 1.966 8.295 ( 0.000 2.635 0.000) 2.635 8.360 ( 0.000 2.199 0.000) 2.199 8.394 ( 0.000 1.739 0.000) 1.739 8.406 ( 0.000 1.938 0.000) 1.938 8.430 ( 0.000 6.395 0.000) 6.395 8.450 ( 0.000 3.869 0.000) 3.869 8.560 ( 0.000 0.560 0.000) 0.560 8.617 ( 0.000 4.663 0.000) 4.663 8.724 ( 0.000 -0.030 0.000) 0.030 8.790 ( 0.000 2.495 0.000) 2.495 8.835 ( 0.000 1.763 0.000) 1.763 8.917 ( 0.000 0.960 0.000) 0.960 8.985 ( 0.000 -0.053 0.000) 0.053 9.056 ( 0.000 4.509 0.000) 4.509 9.192 ( 0.000 -1.018 0.000) 1.018 9.231 ( 0.000 3.511 0.000) 3.511 9.298 ( 0.000 -3.697 0.000) 3.697 9.343 ( 0.000 0.975 0.000) 0.975 9.360 ( 0.000 -0.665 0.000) 0.665 9.399 ( 0.000 -5.753 0.000) 5.753 9.464 ( 0.000 0.464 0.000) 0.464 9.556 ( 0.000 -0.174 0.000) 0.174 9.815 ( 0.000 3.823 0.000) 3.823 9.838 ( 0.000 3.754 0.000) 3.754 10.009 ( 0.000 0.105 0.000) 0.105 10.011 ( 0.000 -2.566 0.000) 2.566 10.359 ( 0.000 -0.752 0.000) 0.752 10.376 ( 0.000 0.521 0.000) 0.521 10.488 ( 0.000 0.648 0.000) 0.648 10.583 ( 0.000 1.434 0.000) 1.434 10.811 ( 0.000 0.397 0.000) 0.397 10.831 ( 0.000 -0.926 0.000) 0.926 11.066 ( 0.000 -0.007 0.000) 0.007 11.074 ( 0.000 -2.504 0.000) 2.504 12.048 ( 0.000 7.374 0.000) 7.374 12.127 ( 0.000 6.634 0.000) 6.634 12.702 ( 0.000 -1.516 0.000) 1.516 12.835 ( 0.000 -1.297 0.000) 1.297 13.338 ( 0.000 8.512 0.000) 8.512 13.399 ( 0.000 6.004 0.000) 6.004 13.591 ( 0.000 2.606 0.000) 2.606 13.758 ( 0.000 -0.618 0.000) 0.618 14.304 ( 0.000 0.947 0.000) 0.947 14.416 ( 0.000 -1.286 0.000) 1.286 14.744 ( 0.000 6.092 0.000) 6.092 14.787 ( 0.000 6.067 0.000) 6.067 14.966 ( 0.000 4.681 0.000) 4.681 15.080 ( 0.000 -2.583 0.000) 2.583 15.110 ( 0.000 -4.036 0.000) 4.036 15.279 ( 0.000 -3.665 0.000) 3.665 15.417 ( 0.000 1.322 0.000) 1.322 15.492 ( 0.000 0.876 0.000) 0.876 15.615 ( 0.000 1.084 0.000) 1.084 15.762 ( 0.000 -0.474 0.000) 0.474 15.852 ( 0.000 0.311 0.000) 0.311 15.892 ( 0.000 0.253 0.000) 0.253 15.903 ( 0.000 -4.485 0.000) 4.485 16.182 ( 0.000 -7.601 0.000) 7.601 16.457 ( 0.000 0.681 0.000) 0.681 16.510 ( 0.000 -0.690 0.000) 0.690 16.572 ( 0.000 -0.654 0.000) 0.654 16.643 ( 0.000 -2.563 0.000) 2.563 ======================= Grid point 7 (6/40) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 13.411 13.534 -4.540) 19.587 0.995 ( 1.918 17.865 -2.338) 18.119 1.149 ( -3.082 13.891 3.475) 14.647 1.242 ( -14.952 9.346 3.342) 17.946 1.438 ( -0.998 6.276 -0.264) 6.360 1.477 ( 7.426 8.791 0.697) 11.529 1.567 ( 2.545 6.355 1.066) 6.928 1.678 ( -6.487 5.202 -3.470) 9.010 1.734 ( 5.015 8.173 4.290) 10.505 1.815 ( 4.030 3.547 0.073) 5.369 1.837 ( 0.839 3.613 1.507) 4.004 1.849 ( 1.787 6.024 0.585) 6.311 1.892 ( -1.771 2.679 -1.919) 3.742 1.921 ( -4.445 5.291 -1.586) 7.090 1.977 ( -1.247 2.399 -0.614) 2.773 2.087 ( 1.142 0.704 4.779) 4.964 2.115 ( 1.509 1.373 -1.786) 2.712 2.133 ( -3.844 1.112 -6.339) 7.497 2.145 ( 0.135 6.684 0.668) 6.719 2.227 ( -0.138 -1.111 0.071) 1.122 2.258 ( 1.063 2.652 0.572) 2.914 2.349 ( -1.755 0.705 1.654) 2.512 2.391 ( -1.447 2.391 -1.233) 3.055 2.443 ( 0.848 -1.602 0.882) 2.016 2.539 ( -0.143 -2.718 -0.052) 2.723 2.585 ( 0.057 -0.649 -0.236) 0.693 2.625 ( -0.463 1.381 -0.167) 1.466 2.713 ( -0.617 -1.726 0.094) 1.835 2.868 ( -0.726 -1.965 -0.117) 2.098 2.991 ( -0.308 -2.956 0.683) 3.050 3.018 ( -0.539 -0.525 -1.974) 2.113 3.038 ( 3.831 -1.597 -0.307) 4.162 3.115 ( 1.482 -0.607 -0.439) 1.660 3.185 ( -2.189 -6.722 0.555) 7.091 3.304 ( 2.646 -4.909 0.908) 5.651 3.325 ( 1.136 -2.881 1.818) 3.592 3.360 ( -0.223 -6.731 2.077) 7.048 3.364 ( 0.196 -3.904 -2.790) 4.803 3.481 ( 4.807 -3.986 -1.796) 6.497 3.497 ( 2.956 -4.074 1.983) 5.410 3.594 ( -4.897 -1.748 -1.008) 5.297 3.632 ( -8.946 -1.055 0.811) 9.045 3.648 ( -2.812 -2.031 0.209) 3.475 3.766 ( 0.974 -1.818 0.111) 2.066 3.846 ( -2.253 -8.451 0.282) 8.750 3.908 ( 4.048 0.705 0.450) 4.133 3.985 ( 3.499 -0.966 0.318) 3.644 4.037 ( 1.899 0.394 -4.346) 4.759 4.063 ( 3.116 -0.342 1.935) 3.684 4.095 ( -0.314 -1.251 2.008) 2.387 4.141 ( 0.938 2.398 0.981) 2.756 4.168 ( -0.862 3.176 -0.123) 3.294 4.235 ( -2.019 2.668 -2.576) 4.223 4.296 ( 0.602 -3.400 -1.314) 3.695 4.328 ( -2.087 -0.244 0.270) 2.119 4.353 ( -3.761 -1.418 0.689) 4.078 4.373 ( 0.410 -2.736 0.308) 2.784 4.400 ( -0.834 4.826 -0.428) 4.916 4.471 ( 0.398 2.542 2.721) 3.744 4.509 ( -1.804 -2.423 -2.083) 3.670 4.575 ( -1.999 -0.891 0.819) 2.337 4.595 ( 3.837 -0.647 -1.203) 4.073 4.636 ( 0.482 4.916 -0.600) 4.976 4.669 ( -2.001 -0.282 2.425) 3.156 4.713 ( -1.177 -3.357 1.677) 3.933 4.723 ( -0.502 -3.370 -0.209) 3.413 4.788 ( 1.531 -1.413 0.313) 2.107 4.809 ( 3.384 -2.917 -0.751) 4.530 4.855 ( 1.801 -2.341 -5.290) 6.058 4.880 ( 0.120 -3.098 1.231) 3.336 4.960 ( 0.197 -4.982 2.869) 5.752 4.966 ( 0.020 -1.558 -3.021) 3.399 4.992 ( 1.926 0.395 -0.580) 2.050 5.037 ( -1.107 0.619 -3.230) 3.470 5.039 ( -2.595 -1.730 3.627) 4.784 5.105 ( 0.502 1.264 -2.037) 2.450 5.157 ( -0.489 3.777 2.943) 4.814 5.180 ( -0.867 -1.715 3.863) 4.314 5.226 ( -0.705 -0.740 -2.510) 2.710 5.264 ( -4.416 -4.011 -2.280) 6.386 5.323 ( -1.549 0.426 0.667) 1.740 5.373 ( 1.369 2.139 -0.619) 2.614 5.440 ( -0.464 0.910 3.271) 3.426 5.467 ( 2.236 -5.327 -0.696) 5.819 5.494 ( 0.529 -5.239 -0.223) 5.270 5.498 ( 2.810 0.211 1.316) 3.110 5.558 ( 0.664 -2.166 2.835) 3.629 5.615 ( -1.535 1.873 -2.221) 3.286 5.652 ( -1.536 3.324 0.731) 3.733 5.690 ( 0.132 -3.265 -1.965) 3.813 5.720 ( -3.014 -3.303 0.518) 4.501 5.769 ( 2.810 -1.360 -2.571) 4.044 5.826 ( 1.690 -0.816 -2.363) 3.018 5.840 ( -1.164 -0.703 0.439) 1.429 5.911 ( -3.548 -0.115 1.318) 3.786 5.944 ( 0.834 -2.861 0.965) 3.132 5.961 ( 0.179 -0.933 0.076) 0.953 6.029 ( 0.103 -4.127 -0.119) 4.130 6.060 ( 1.609 -4.256 2.931) 5.412 6.084 ( 2.628 0.771 0.476) 2.779 6.161 ( 3.270 -4.518 -2.953) 6.310 6.228 ( -2.411 -2.863 0.989) 3.871 6.304 ( 0.894 0.947 1.274) 1.822 6.317 ( 0.786 2.796 -2.699) 3.965 6.363 ( 2.898 -0.645 2.137) 3.658 6.403 ( 0.879 0.315 -0.112) 0.940 6.468 ( -1.402 -0.197 -2.584) 2.946 6.490 ( -3.497 -2.216 3.759) 5.592 6.618 ( -1.625 1.762 -1.591) 2.877 6.687 ( 0.172 1.223 -4.141) 4.321 6.716 ( -0.603 1.118 3.224) 3.465 6.748 ( 3.688 -0.596 -0.228) 3.742 6.795 ( 4.274 -0.593 -4.190) 6.015 6.868 ( -2.600 1.094 3.665) 4.625 6.901 ( -1.710 0.378 1.602) 2.373 6.950 ( -0.535 -4.490 -0.270) 4.530 6.978 ( 0.869 1.571 0.470) 1.855 6.987 ( -1.750 -2.833 -0.472) 3.364 7.077 ( 0.527 -4.996 1.151) 5.154 7.100 ( -0.933 -2.995 0.026) 3.137 7.169 ( -1.355 -3.476 -0.033) 3.731 7.210 ( 0.094 0.641 -0.745) 0.987 7.240 ( 0.662 1.938 -0.043) 2.049 7.286 ( 0.646 -0.432 -1.847) 2.004 7.524 ( 0.698 3.225 1.244) 3.526 7.548 ( 0.056 -0.206 2.843) 2.851 7.565 ( -0.680 -0.569 -1.477) 1.722 7.597 ( 1.887 3.095 -1.835) 4.063 7.612 ( 0.718 -1.983 3.077) 3.731 7.639 ( -1.576 -0.609 -2.144) 2.730 7.667 ( -3.181 2.143 -2.133) 4.389 7.707 ( 1.767 0.735 4.147) 4.568 7.750 ( -1.199 0.080 -6.346) 6.459 7.753 ( -2.010 1.873 2.358) 3.620 7.819 ( 0.341 -0.821 0.835) 1.219 7.845 ( 2.008 -1.716 2.900) 3.923 7.905 ( -0.035 3.448 -0.166) 3.452 7.993 ( 3.991 1.975 -1.923) 4.850 8.033 ( 0.580 1.510 -1.537) 2.231 8.074 ( -1.127 -0.028 1.075) 1.558 8.223 ( 0.949 2.993 1.434) 3.452 8.251 ( -0.809 1.364 -0.902) 1.824 8.294 ( -0.820 1.718 2.081) 2.821 8.336 ( -0.880 2.486 -2.855) 3.886 8.389 ( 0.854 2.460 -1.463) 2.986 8.412 ( 0.348 1.970 -0.148) 2.006 8.437 ( 1.110 6.069 0.183) 6.172 8.487 ( 0.465 1.726 1.522) 2.348 8.516 ( -0.921 2.328 -0.498) 2.553 8.592 ( -5.136 1.910 0.787) 5.536 8.729 ( 5.029 2.595 -2.236) 6.085 8.809 ( -2.196 2.306 2.923) 4.322 8.865 ( 2.044 1.553 -1.000) 2.754 8.903 ( -0.292 0.104 0.120) 0.333 8.968 ( -1.008 1.704 -0.748) 2.116 9.098 ( 2.397 2.214 0.818) 3.364 9.180 ( -1.132 1.951 -1.202) 2.556 9.242 ( 1.968 0.502 0.629) 2.126 9.299 ( -1.771 -1.700 -0.551) 2.516 9.330 ( -0.413 0.010 -1.611) 1.663 9.346 ( -0.210 -0.814 -1.224) 1.485 9.376 ( -1.645 -4.780 4.458) 6.741 9.453 ( -0.560 -0.621 -1.111) 1.390 9.573 ( 0.943 0.176 0.483) 1.074 9.811 ( -0.221 4.447 0.189) 4.456 9.844 ( 0.352 3.100 -0.226) 3.129 10.003 ( -0.194 0.303 0.765) 0.845 10.015 ( 0.081 -2.310 -0.613) 2.392 10.353 ( -0.282 -0.774 -0.303) 0.878 10.382 ( 0.316 0.470 0.297) 0.640 10.486 ( -0.183 0.571 0.028) 0.600 10.584 ( 0.047 1.204 -0.189) 1.220 10.810 ( -0.020 2.175 0.095) 2.177 10.840 ( 0.719 -2.310 0.283) 2.436 10.988 ( -3.019 -0.589 0.423) 3.105 11.132 ( 1.698 -0.697 -0.942) 2.063 12.036 ( -0.579 7.956 -0.467) 7.991 12.150 ( 1.305 5.271 0.931) 5.509 12.699 ( -0.162 -1.589 0.124) 1.602 12.812 ( -1.485 0.775 -0.172) 1.684 13.337 ( -0.083 8.411 0.096) 8.412 13.399 ( 0.014 6.012 -0.027) 6.012 13.602 ( 0.830 2.389 0.036) 2.530 13.714 ( -2.745 1.936 0.349) 3.377 14.302 ( -0.123 0.900 -0.046) 0.910 14.446 ( 1.733 -4.304 -0.185) 4.643 14.742 ( -0.110 5.475 0.276) 5.483 14.809 ( 1.530 7.284 -0.762) 7.481 14.942 ( -1.602 3.719 0.729) 4.115 15.069 ( -0.188 -0.933 -0.418) 1.040 15.149 ( 2.353 -4.743 -1.372) 5.469 15.247 ( -2.573 -3.925 1.840) 5.041 15.414 ( 0.083 2.414 -0.616) 2.492 15.511 ( 0.993 0.853 0.160) 1.319 15.613 ( 0.362 -0.146 0.053) 0.394 15.745 ( -2.250 -0.489 0.508) 2.358 15.807 ( -1.088 4.534 0.545) 4.695 15.906 ( 0.260 -4.917 -0.357) 4.937 15.921 ( 0.874 -1.166 -0.007) 1.457 16.184 ( 0.134 -7.636 -0.098) 7.638 16.475 ( 1.480 -0.277 -1.833) 2.372 16.501 ( -0.939 -0.606 1.791) 2.111 16.572 ( 0.068 -0.790 0.086) 0.798 16.635 ( -0.545 -1.828 -0.188) 1.917 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 16.988 0.000) 16.988 1.347 ( 0.000 14.505 0.000) 14.505 1.384 ( 0.000 6.601 0.000) 6.601 1.568 ( 0.000 2.454 0.000) 2.454 1.570 ( 0.000 7.155 0.000) 7.155 1.607 ( 0.000 5.397 0.000) 5.397 1.611 ( 0.000 3.196 0.000) 3.196 1.745 ( 0.000 2.671 0.000) 2.671 1.770 ( 0.000 -2.095 0.000) 2.095 1.853 ( 0.000 -0.600 0.000) 0.600 1.865 ( 0.000 2.543 0.000) 2.543 1.922 ( 0.000 -3.015 0.000) 3.015 1.922 ( 0.000 2.099 0.000) 2.099 1.971 ( 0.000 1.766 0.000) 1.766 2.069 ( 0.000 3.605 0.000) 3.605 2.089 ( 0.000 -0.051 0.000) 0.051 2.109 ( 0.000 2.372 0.000) 2.372 2.220 ( 0.000 3.565 0.000) 3.565 2.222 ( 0.000 3.550 0.000) 3.550 2.276 ( 0.000 2.495 0.000) 2.495 2.325 ( 0.000 -1.344 0.000) 1.344 2.331 ( 0.000 2.327 0.000) 2.327 2.410 ( 0.000 0.128 0.000) 0.128 2.463 ( 0.000 0.015 0.000) 0.015 2.523 ( 0.000 -0.708 0.000) 0.708 2.582 ( 0.000 -0.405 0.000) 0.405 2.629 ( 0.000 -3.458 0.000) 3.458 2.669 ( 0.000 -3.584 0.000) 3.584 2.803 ( 0.000 -1.870 0.000) 1.870 2.939 ( 0.000 2.275 0.000) 2.275 2.978 ( 0.000 -2.516 0.000) 2.516 3.030 ( 0.000 -2.548 0.000) 2.548 3.050 ( 0.000 -1.861 0.000) 1.861 3.144 ( 0.000 -5.052 0.000) 5.052 3.239 ( 0.000 -1.573 0.000) 1.573 3.253 ( 0.000 3.421 0.000) 3.421 3.269 ( 0.000 -0.453 0.000) 0.453 3.286 ( 0.000 -3.367 0.000) 3.367 3.364 ( 0.000 -0.571 0.000) 0.571 3.438 ( 0.000 0.934 0.000) 0.934 3.586 ( 0.000 -3.559 0.000) 3.559 3.623 ( 0.000 -3.017 0.000) 3.017 3.691 ( 0.000 -5.720 0.000) 5.720 3.754 ( 0.000 -0.642 0.000) 0.642 3.829 ( 0.000 -1.814 0.000) 1.814 3.845 ( 0.000 -1.189 0.000) 1.189 3.869 ( 0.000 -1.664 0.000) 1.664 3.957 ( 0.000 1.569 0.000) 1.569 4.000 ( 0.000 -1.622 0.000) 1.622 4.063 ( 0.000 -6.829 0.000) 6.829 4.158 ( 0.000 -2.827 0.000) 2.827 4.193 ( 0.000 -2.192 0.000) 2.192 4.214 ( 0.000 1.494 0.000) 1.494 4.250 ( 0.000 0.301 0.000) 0.301 4.304 ( 0.000 2.490 0.000) 2.490 4.385 ( 0.000 0.787 0.000) 0.787 4.392 ( 0.000 -2.522 0.000) 2.522 4.463 ( 0.000 -0.721 0.000) 0.721 4.492 ( 0.000 2.047 0.000) 2.047 4.545 ( 0.000 1.709 0.000) 1.709 4.589 ( 0.000 -1.639 0.000) 1.639 4.592 ( 0.000 1.803 0.000) 1.803 4.653 ( 0.000 2.164 0.000) 2.164 4.676 ( 0.000 0.735 0.000) 0.735 4.718 ( 0.000 0.907 0.000) 0.907 4.723 ( 0.000 4.260 0.000) 4.260 4.776 ( 0.000 1.732 0.000) 1.732 4.804 ( 0.000 0.695 0.000) 0.695 4.823 ( 0.000 -0.373 0.000) 0.373 4.842 ( 0.000 -1.482 0.000) 1.482 4.845 ( 0.000 -0.502 0.000) 0.502 4.876 ( 0.000 -5.179 0.000) 5.179 4.956 ( 0.000 -0.670 0.000) 0.670 5.014 ( 0.000 -2.371 0.000) 2.371 5.075 ( 0.000 -0.145 0.000) 0.145 5.100 ( 0.000 -2.918 0.000) 2.918 5.132 ( 0.000 -2.280 0.000) 2.280 5.194 ( 0.000 0.497 0.000) 0.497 5.223 ( 0.000 1.080 0.000) 1.080 5.268 ( 0.000 -0.975 0.000) 0.975 5.293 ( 0.000 -0.715 0.000) 0.715 5.379 ( 0.000 -0.756 0.000) 0.756 5.408 ( 0.000 -1.228 0.000) 1.228 5.427 ( 0.000 -3.294 0.000) 3.294 5.445 ( 0.000 1.952 0.000) 1.952 5.477 ( 0.000 -3.261 0.000) 3.261 5.486 ( 0.000 1.302 0.000) 1.302 5.590 ( 0.000 -4.706 0.000) 4.706 5.617 ( 0.000 0.253 0.000) 0.253 5.711 ( 0.000 -7.878 0.000) 7.878 5.758 ( 0.000 4.159 0.000) 4.159 5.759 ( 0.000 -0.761 0.000) 0.761 5.806 ( 0.000 1.813 0.000) 1.813 5.814 ( 0.000 -7.188 0.000) 7.188 5.865 ( 0.000 -0.510 0.000) 0.510 5.894 ( 0.000 0.791 0.000) 0.791 5.934 ( 0.000 1.699 0.000) 1.699 6.011 ( 0.000 -0.557 0.000) 0.557 6.018 ( 0.000 -0.174 0.000) 0.174 6.048 ( 0.000 -5.597 0.000) 5.597 6.090 ( 0.000 5.297 0.000) 5.297 6.245 ( 0.000 -0.133 0.000) 0.133 6.273 ( 0.000 -1.723 0.000) 1.723 6.295 ( 0.000 0.894 0.000) 0.894 6.360 ( 0.000 -1.262 0.000) 1.262 6.381 ( 0.000 2.895 0.000) 2.895 6.519 ( 0.000 2.886 0.000) 2.886 6.571 ( 0.000 -1.658 0.000) 1.658 6.612 ( 0.000 -5.174 0.000) 5.174 6.636 ( 0.000 0.111 0.000) 0.111 6.716 ( 0.000 2.416 0.000) 2.416 6.735 ( 0.000 -2.344 0.000) 2.344 6.760 ( 0.000 -1.817 0.000) 1.817 6.774 ( 0.000 1.482 0.000) 1.482 6.913 ( 0.000 -0.629 0.000) 0.629 6.913 ( 0.000 0.155 0.000) 0.155 6.932 ( 0.000 -6.369 0.000) 6.369 7.019 ( 0.000 -5.344 0.000) 5.344 7.033 ( 0.000 4.776 0.000) 4.776 7.090 ( 0.000 2.090 0.000) 2.090 7.155 ( 0.000 0.153 0.000) 0.153 7.219 ( 0.000 -0.424 0.000) 0.424 7.267 ( 0.000 1.884 0.000) 1.884 7.296 ( 0.000 -0.149 0.000) 0.149 7.511 ( 0.000 -2.135 0.000) 2.135 7.519 ( 0.000 -1.618 0.000) 1.618 7.555 ( 0.000 0.217 0.000) 0.217 7.605 ( 0.000 2.202 0.000) 2.202 7.624 ( 0.000 1.089 0.000) 1.089 7.662 ( 0.000 -0.774 0.000) 0.774 7.671 ( 0.000 -0.394 0.000) 0.394 7.740 ( 0.000 -1.388 0.000) 1.388 7.752 ( 0.000 -0.584 0.000) 0.584 7.770 ( 0.000 -1.925 0.000) 1.925 7.788 ( 0.000 1.029 0.000) 1.029 7.840 ( 0.000 0.203 0.000) 0.203 7.927 ( 0.000 0.484 0.000) 0.484 7.934 ( 0.000 0.110 0.000) 0.110 8.062 ( 0.000 0.336 0.000) 0.336 8.064 ( 0.000 -0.381 0.000) 0.381 8.285 ( 0.000 0.762 0.000) 0.762 8.287 ( 0.000 3.143 0.000) 3.143 8.346 ( 0.000 1.391 0.000) 1.391 8.379 ( 0.000 -0.523 0.000) 0.523 8.436 ( 0.000 4.111 0.000) 4.111 8.498 ( 0.000 4.593 0.000) 4.593 8.518 ( 0.000 1.982 0.000) 1.982 8.565 ( 0.000 0.209 0.000) 0.209 8.575 ( 0.000 6.775 0.000) 6.775 8.757 ( 0.000 6.762 0.000) 6.762 8.758 ( 0.000 2.844 0.000) 2.844 8.831 ( 0.000 -2.152 0.000) 2.152 8.867 ( 0.000 5.499 0.000) 5.499 8.923 ( 0.000 -0.677 0.000) 0.677 8.959 ( 0.000 -2.813 0.000) 2.813 9.141 ( 0.000 3.445 0.000) 3.445 9.163 ( 0.000 -5.289 0.000) 5.289 9.277 ( 0.000 2.908 0.000) 2.908 9.287 ( 0.000 -2.941 0.000) 2.941 9.306 ( 0.000 3.775 0.000) 3.775 9.357 ( 0.000 0.310 0.000) 0.310 9.367 ( 0.000 1.257 0.000) 1.257 9.450 ( 0.000 -1.642 0.000) 1.642 9.518 ( 0.000 -3.273 0.000) 3.273 9.875 ( 0.000 1.610 0.000) 1.610 9.902 ( 0.000 2.083 0.000) 2.083 9.958 ( 0.000 -1.625 0.000) 1.625 9.975 ( 0.000 -2.706 0.000) 2.706 10.354 ( 0.000 0.794 0.000) 0.794 10.397 ( 0.000 1.447 0.000) 1.447 10.491 ( 0.000 -1.031 0.000) 1.031 10.532 ( 0.000 -5.496 0.000) 5.496 10.812 ( 0.000 0.548 0.000) 0.548 10.812 ( 0.000 -0.225 0.000) 0.225 11.081 ( 0.000 1.613 0.000) 1.613 11.085 ( 0.000 1.329 0.000) 1.329 12.201 ( 0.000 6.652 0.000) 6.652 12.260 ( 0.000 5.123 0.000) 5.123 12.677 ( 0.000 -0.480 0.000) 0.480 12.784 ( 0.000 -3.535 0.000) 3.535 13.494 ( 0.000 5.788 0.000) 5.788 13.518 ( 0.000 4.703 0.000) 4.703 13.647 ( 0.000 2.605 0.000) 2.605 13.735 ( 0.000 -1.595 0.000) 1.595 14.316 ( 0.000 0.504 0.000) 0.504 14.381 ( 0.000 -1.935 0.000) 1.935 14.851 ( 0.000 3.025 0.000) 3.025 14.863 ( 0.000 1.064 0.000) 1.064 15.006 ( 0.000 -0.177 0.000) 0.177 15.062 ( 0.000 0.440 0.000) 0.440 15.099 ( 0.000 3.279 0.000) 3.279 15.204 ( 0.000 -3.053 0.000) 3.053 15.456 ( 0.000 1.861 0.000) 1.861 15.495 ( 0.000 -0.314 0.000) 0.314 15.643 ( 0.000 1.392 0.000) 1.392 15.757 ( 0.000 -1.531 0.000) 1.531 15.798 ( 0.000 -1.914 0.000) 1.914 15.875 ( 0.000 1.713 0.000) 1.713 15.915 ( 0.000 0.605 0.000) 0.605 16.014 ( 0.000 -7.903 0.000) 7.903 16.477 ( 0.000 1.212 0.000) 1.212 16.505 ( 0.000 0.023 0.000) 0.023 16.559 ( 0.000 -0.424 0.000) 0.424 16.591 ( 0.000 -2.181 0.000) 2.181 ======================= Grid point 10 (8/40) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 7.016 14.196 -2.178) 15.984 1.318 ( -1.408 11.936 -1.739) 12.144 1.406 ( -3.043 10.084 5.937) 12.091 1.440 ( -4.801 8.498 -0.536) 9.775 1.586 ( -0.678 7.545 -1.071) 7.650 1.598 ( 1.663 4.348 -0.603) 4.694 1.649 ( 2.242 -0.370 1.209) 2.574 1.706 ( -3.463 -2.124 -1.620) 4.374 1.816 ( 3.007 -0.147 3.660) 4.739 1.867 ( -1.262 -0.675 -1.741) 2.254 1.898 ( 1.537 -1.059 -1.170) 2.203 1.921 ( 1.749 -0.127 0.568) 1.844 1.941 ( 1.208 4.282 -0.199) 4.454 1.978 ( 0.942 2.427 1.016) 2.795 2.054 ( -0.590 6.404 -0.289) 6.438 2.090 ( -0.286 0.184 1.421) 1.461 2.100 ( -1.304 1.262 -1.525) 2.370 2.194 ( -1.287 2.172 -0.445) 2.563 2.240 ( 1.554 2.094 -1.345) 2.934 2.275 ( -0.452 2.749 0.492) 2.829 2.322 ( -0.201 -0.391 0.105) 0.452 2.367 ( 2.598 2.598 -1.339) 3.910 2.401 ( -0.707 -0.273 1.013) 1.266 2.450 ( -0.978 1.218 0.490) 1.637 2.495 ( -2.101 -1.401 -0.248) 2.537 2.569 ( -0.684 -0.774 -0.129) 1.041 2.630 ( 0.042 -3.225 0.082) 3.226 2.662 ( -0.484 -3.414 -0.065) 3.449 2.801 ( -0.211 -1.349 0.727) 1.547 2.956 ( 1.156 1.263 0.187) 1.722 2.980 ( 0.179 -4.209 -0.811) 4.290 3.043 ( -0.118 0.269 -2.307) 2.326 3.065 ( 1.319 -0.219 -0.580) 1.457 3.120 ( -1.402 -3.550 2.263) 4.438 3.207 ( 0.048 -1.971 0.525) 2.040 3.252 ( 0.940 -0.540 -1.181) 1.603 3.276 ( -1.369 -1.953 1.277) 2.705 3.309 ( 1.478 -3.739 -0.016) 4.020 3.425 ( 2.806 -0.976 -2.089) 3.632 3.467 ( 2.018 -0.619 2.278) 3.106 3.539 ( -0.586 -1.469 -2.971) 3.366 3.621 ( -1.516 -3.199 1.890) 4.013 3.660 ( -6.337 4.163 2.311) 7.927 3.686 ( -2.817 -3.878 0.519) 4.821 3.738 ( -0.881 -0.671 -0.629) 1.274 3.878 ( 3.098 -3.135 3.372) 5.549 3.935 ( 0.184 -3.038 -1.404) 3.352 3.976 ( 1.067 -6.893 0.088) 6.975 4.010 ( -1.511 -4.469 -1.851) 5.068 4.048 ( 2.218 -1.350 -3.578) 4.421 4.188 ( 1.522 0.633 0.667) 1.778 4.209 ( -1.216 -0.279 2.507) 2.800 4.254 ( 3.156 -0.010 1.093) 3.339 4.280 ( 2.104 0.481 -0.536) 2.224 4.293 ( 1.786 0.542 -1.100) 2.166 4.362 ( -1.752 1.474 -0.187) 2.297 4.375 ( -1.030 -0.359 -1.036) 1.504 4.460 ( -2.378 0.006 0.226) 2.389 4.497 ( 0.439 0.514 0.344) 0.758 4.512 ( -3.696 1.151 0.939) 3.983 4.531 ( -0.265 0.728 2.780) 2.886 4.602 ( 0.310 -0.332 -1.147) 1.233 4.640 ( -0.435 3.140 -1.392) 3.462 4.669 ( 0.624 2.310 -1.528) 2.839 4.736 ( -1.860 -0.746 0.591) 2.089 4.739 ( -1.207 -0.461 0.556) 1.406 4.773 ( -0.582 1.698 -0.734) 1.939 4.797 ( 2.091 0.819 -0.579) 2.319 4.821 ( 0.547 0.135 1.090) 1.227 4.838 ( 0.497 -0.817 -2.922) 3.075 4.845 ( 0.396 -1.913 0.048) 1.954 4.945 ( 3.332 0.527 -1.412) 3.657 4.975 ( 0.716 -1.112 -1.145) 1.749 5.025 ( 3.395 -0.583 3.734) 5.080 5.052 ( -3.344 -0.084 -0.125) 3.348 5.097 ( 1.803 -3.650 3.364) 5.280 5.119 ( 0.468 -2.161 -5.281) 5.725 5.188 ( -5.020 -1.999 5.323) 7.585 5.220 ( 0.825 1.487 -0.915) 1.931 5.252 ( -0.450 2.228 -0.382) 2.305 5.299 ( -2.247 -3.547 -1.303) 4.397 5.341 ( -0.102 -2.082 3.109) 3.743 5.385 ( -2.900 -0.878 -1.441) 3.355 5.413 ( -2.068 -5.708 -1.319) 6.212 5.432 ( 0.278 -1.281 0.200) 1.326 5.462 ( 2.684 -1.645 2.148) 3.811 5.511 ( -0.656 -2.236 -0.820) 2.470 5.571 ( -1.409 -4.108 -0.246) 4.350 5.630 ( -1.373 -3.399 -1.282) 3.884 5.666 ( 1.470 3.162 -0.339) 3.504 5.767 ( -0.775 2.276 1.326) 2.746 5.772 ( 0.709 -2.349 2.601) 3.576 5.802 ( 3.263 5.726 -2.376) 7.006 5.861 ( 1.964 -1.339 -0.181) 2.384 5.897 ( -0.346 -1.745 -0.064) 1.781 5.911 ( 0.880 2.092 1.146) 2.543 5.972 ( -2.320 -0.635 -0.994) 2.603 5.981 ( 3.127 -2.456 0.382) 3.995 6.034 ( -0.641 -4.073 -4.823) 6.345 6.050 ( -1.507 2.683 4.627) 5.557 6.143 ( 7.753 0.909 -1.348) 7.921 6.244 ( -2.139 -0.322 -2.260) 3.128 6.282 ( 0.725 -1.821 -0.813) 2.121 6.299 ( 2.343 -2.213 -0.105) 3.225 6.366 ( 0.916 -2.164 1.120) 2.603 6.413 ( -0.755 1.468 0.360) 1.689 6.442 ( -4.434 1.505 4.461) 6.467 6.500 ( -2.094 3.657 0.108) 4.215 6.640 ( 1.946 -1.835 -1.472) 3.053 6.689 ( -3.076 -1.395 1.580) 3.728 6.704 ( 2.434 -1.428 -2.481) 3.757 6.729 ( 0.388 0.067 0.229) 0.455 6.751 ( -1.284 -2.694 -1.364) 3.281 6.790 ( 1.593 1.788 -0.769) 2.515 6.900 ( -0.001 -5.429 1.168) 5.554 6.917 ( 0.158 -0.338 -1.081) 1.144 6.949 ( 1.177 -1.900 1.344) 2.607 6.990 ( -2.545 -3.391 -0.989) 4.353 7.045 ( -0.005 2.825 2.258) 3.616 7.065 ( -0.660 1.714 0.606) 1.934 7.131 ( -1.661 0.697 -1.114) 2.118 7.201 ( -0.801 -0.617 -1.072) 1.473 7.285 ( 0.888 0.650 -2.997) 3.193 7.297 ( -0.046 0.891 2.936) 3.069 7.514 ( 0.224 -2.704 -0.406) 2.743 7.523 ( 0.093 -2.079 2.226) 3.047 7.578 ( 1.306 0.810 -0.697) 1.687 7.594 ( 0.380 1.603 0.293) 1.673 7.619 ( -1.069 -0.378 -1.279) 1.709 7.648 ( 0.291 0.785 2.805) 2.928 7.680 ( -1.878 -0.434 0.784) 2.080 7.704 ( -1.110 -1.851 -2.888) 3.606 7.749 ( 0.600 0.401 -1.838) 1.975 7.762 ( -0.611 -0.147 2.606) 2.681 7.823 ( 1.698 0.124 -0.297) 1.728 7.839 ( 0.032 0.872 1.433) 1.677 7.947 ( 1.398 0.990 -0.108) 1.716 7.995 ( 3.859 -1.158 -1.380) 4.259 8.042 ( -1.242 -0.084 -0.519) 1.349 8.065 ( -0.229 -0.647 -0.213) 0.718 8.270 ( -0.718 0.735 -2.189) 2.418 8.292 ( -0.036 1.708 0.493) 1.778 8.311 ( -2.409 1.094 1.219) 2.913 8.365 ( -0.310 0.391 -0.017) 0.499 8.461 ( 1.291 4.066 0.356) 4.281 8.502 ( 0.488 5.563 -0.583) 5.615 8.543 ( 1.460 1.491 0.987) 2.308 8.567 ( -0.449 5.265 -0.159) 5.287 8.584 ( 1.238 3.439 0.368) 3.674 8.660 ( -4.171 3.832 -0.289) 5.672 8.796 ( 0.170 2.696 -2.548) 3.713 8.837 ( 0.191 1.459 2.536) 2.932 8.894 ( 1.559 2.606 -0.040) 3.037 8.911 ( -0.551 -0.431 0.128) 0.711 8.963 ( 0.135 -1.802 0.411) 1.853 9.160 ( -0.183 -5.326 0.411) 5.345 9.171 ( 2.165 2.700 -2.136) 4.066 9.267 ( -0.363 1.801 0.063) 1.838 9.278 ( -1.086 -1.009 1.551) 2.146 9.312 ( 0.324 3.698 -0.035) 3.712 9.341 ( -0.862 0.279 -0.280) 0.949 9.367 ( -0.165 1.584 -0.327) 1.626 9.429 ( -1.031 -1.582 -0.415) 1.933 9.540 ( 1.094 -3.215 0.634) 3.454 9.880 ( 0.324 1.890 -0.171) 1.925 9.900 ( -0.202 1.731 0.191) 1.753 9.957 ( -0.066 -2.056 0.034) 2.057 9.976 ( 0.089 -2.378 0.027) 2.380 10.349 ( -0.288 0.858 -0.165) 0.920 10.401 ( 0.272 1.394 0.098) 1.423 10.491 ( -0.039 -0.801 -0.031) 0.802 10.530 ( -0.136 -5.538 -0.021) 5.539 10.803 ( -0.095 -0.476 -0.805) 0.940 10.815 ( -0.286 -0.236 0.778) 0.862 11.045 ( -1.020 3.979 0.218) 4.113 11.128 ( 1.459 -0.123 -0.167) 1.474 12.198 ( -0.171 6.863 -0.174) 6.867 12.265 ( 0.306 4.667 0.222) 4.682 12.674 ( -0.186 -0.407 0.025) 0.448 12.782 ( -0.114 -3.165 -0.033) 3.167 13.492 ( -0.102 5.816 -0.009) 5.816 13.518 ( -0.004 4.663 -0.038) 4.664 13.653 ( 0.406 2.408 -0.057) 2.443 13.725 ( -0.688 -0.684 0.142) 0.981 14.313 ( -0.178 0.439 0.035) 0.475 14.379 ( -0.153 -2.494 0.103) 2.501 14.836 ( -0.272 3.148 0.168) 3.164 14.904 ( 1.924 0.584 -1.118) 2.300 14.989 ( -0.796 1.054 0.766) 1.527 15.066 ( -0.339 -1.194 -1.311) 1.805 15.099 ( 0.332 2.461 0.508) 2.535 15.191 ( -0.879 -1.188 1.125) 1.857 15.467 ( 0.791 2.245 -0.407) 2.414 15.516 ( 1.416 -0.365 -0.199) 1.476 15.614 ( -1.731 0.569 0.244) 1.838 15.722 ( -2.221 -2.284 0.133) 3.188 15.814 ( 0.924 -1.226 -0.032) 1.535 15.891 ( 0.781 2.433 0.578) 2.620 15.918 ( 0.189 0.434 -0.168) 0.502 16.017 ( 0.179 -7.820 -0.334) 7.829 16.483 ( 0.434 0.867 -0.866) 1.300 16.500 ( -0.412 0.255 0.957) 1.073 16.558 ( -0.062 -0.458 -0.114) 0.476 16.591 ( -0.012 -2.043 -0.034) 2.044 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 -9.022 0.000) 9.022 1.426 ( 0.000 9.022 0.000) 9.022 1.511 ( 0.000 -1.445 0.000) 1.445 1.511 ( 0.000 1.445 0.000) 1.445 1.670 ( 0.000 -2.671 0.000) 2.671 1.670 ( 0.000 2.671 0.000) 2.671 1.682 ( 0.000 -4.588 0.000) 4.588 1.682 ( 0.000 4.588 0.000) 4.588 1.797 ( 0.000 -2.528 0.000) 2.528 1.797 ( 0.000 2.528 0.000) 2.528 1.873 ( 0.000 -0.803 0.000) 0.803 1.873 ( 0.000 0.803 0.000) 0.803 1.999 ( 0.000 -2.458 0.000) 2.458 1.999 ( 0.000 2.458 0.000) 2.458 2.082 ( 0.000 -0.516 0.000) 0.516 2.082 ( 0.000 0.516 0.000) 0.516 2.218 ( 0.000 -5.746 0.000) 5.746 2.218 ( 0.000 5.746 0.000) 5.746 2.273 ( 0.000 -1.694 0.000) 1.694 2.273 ( 0.000 1.694 0.000) 1.694 2.341 ( 0.000 -2.548 0.000) 2.548 2.341 ( 0.000 2.548 0.000) 2.548 2.433 ( 0.000 -2.023 0.000) 2.023 2.433 ( 0.000 2.023 0.000) 2.023 2.522 ( 0.000 -3.745 0.000) 3.745 2.522 ( 0.000 3.745 0.000) 3.745 2.607 ( 0.000 -1.663 0.000) 1.663 2.607 ( 0.000 1.663 0.000) 1.663 2.867 ( 0.000 -5.451 0.000) 5.451 2.867 ( 0.000 5.451 0.000) 5.451 2.992 ( 0.000 -1.943 0.000) 1.943 2.992 ( 0.000 1.943 0.000) 1.943 3.074 ( 0.000 -2.112 0.000) 2.112 3.074 ( 0.000 2.113 0.000) 2.113 3.219 ( 0.000 -1.684 0.000) 1.684 3.219 ( 0.000 1.684 0.000) 1.684 3.285 ( 0.000 -2.651 0.000) 2.651 3.285 ( 0.000 2.651 0.000) 2.651 3.413 ( 0.000 -2.143 0.000) 2.143 3.413 ( 0.000 2.143 0.000) 2.143 3.562 ( 0.000 -1.277 0.000) 1.277 3.562 ( 0.000 1.277 0.000) 1.277 3.702 ( 0.000 -4.561 0.000) 4.561 3.702 ( 0.000 4.561 0.000) 4.561 3.792 ( 0.000 -1.240 0.000) 1.240 3.792 ( 0.000 1.240 0.000) 1.240 3.910 ( 0.000 -4.340 0.000) 4.340 3.910 ( 0.000 4.340 0.000) 4.340 3.975 ( 0.000 -1.162 0.000) 1.162 3.975 ( 0.000 1.162 0.000) 1.162 4.161 ( 0.000 -1.415 0.000) 1.415 4.161 ( 0.000 1.415 0.000) 1.415 4.241 ( 0.000 -1.317 0.000) 1.317 4.241 ( 0.000 1.317 0.000) 1.317 4.340 ( 0.000 -1.111 0.000) 1.111 4.340 ( 0.000 1.111 0.000) 1.111 4.431 ( 0.000 -2.633 0.000) 2.633 4.431 ( 0.000 2.633 0.000) 2.633 4.537 ( 0.000 -1.122 0.000) 1.122 4.537 ( 0.000 1.122 0.000) 1.122 4.632 ( 0.000 -2.558 0.000) 2.558 4.632 ( 0.000 2.558 0.000) 2.558 4.662 ( 0.000 -2.843 0.000) 2.843 4.662 ( 0.000 2.843 0.000) 2.843 4.733 ( 0.000 -1.671 0.000) 1.671 4.733 ( 0.000 1.671 0.000) 1.671 4.801 ( 0.000 -0.135 0.000) 0.135 4.801 ( 0.000 0.135 0.000) 0.135 4.833 ( 0.000 -0.604 0.000) 0.604 4.833 ( 0.000 0.604 0.000) 0.604 4.836 ( 0.000 -1.465 0.000) 1.465 4.836 ( 0.000 1.465 0.000) 1.465 4.983 ( 0.000 -0.819 0.000) 0.819 4.983 ( 0.000 0.819 0.000) 0.819 5.072 ( 0.000 -0.301 0.000) 0.301 5.072 ( 0.000 0.301 0.000) 0.301 5.153 ( 0.000 -3.817 0.000) 3.817 5.153 ( 0.000 3.817 0.000) 3.817 5.248 ( 0.000 -5.512 0.000) 5.512 5.248 ( 0.000 5.512 0.000) 5.512 5.298 ( 0.000 -1.166 0.000) 1.166 5.298 ( 0.000 1.166 0.000) 1.166 5.388 ( 0.000 -0.600 0.000) 0.600 5.388 ( 0.000 0.600 0.000) 0.600 5.486 ( 0.000 -0.399 0.000) 0.399 5.486 ( 0.000 0.399 0.000) 0.399 5.542 ( 0.000 -0.071 0.000) 0.071 5.542 ( 0.000 0.071 0.000) 0.071 5.625 ( 0.000 -4.092 0.000) 4.092 5.625 ( 0.000 4.092 0.000) 4.092 5.710 ( 0.000 -2.103 0.000) 2.103 5.710 ( 0.000 2.103 0.000) 2.103 5.832 ( 0.000 -0.213 0.000) 0.213 5.832 ( 0.000 0.213 0.000) 0.213 5.868 ( 0.000 -1.555 0.000) 1.555 5.868 ( 0.000 1.555 0.000) 1.555 5.931 ( 0.000 -2.907 0.000) 2.907 5.931 ( 0.000 2.907 0.000) 2.907 6.022 ( 0.000 -1.093 0.000) 1.093 6.022 ( 0.000 1.093 0.000) 1.093 6.189 ( 0.000 -5.180 0.000) 5.180 6.189 ( 0.000 5.180 0.000) 5.180 6.256 ( 0.000 -0.358 0.000) 0.358 6.256 ( 0.000 0.358 0.000) 0.358 6.441 ( 0.000 -0.032 0.000) 0.032 6.441 ( 0.000 0.032 0.000) 0.032 6.513 ( 0.000 -0.707 0.000) 0.707 6.513 ( 0.000 0.707 0.000) 0.707 6.651 ( 0.000 -1.883 0.000) 1.883 6.651 ( 0.000 1.883 0.000) 1.883 6.694 ( 0.000 -4.094 0.000) 4.094 6.694 ( 0.000 4.094 0.000) 4.094 6.767 ( 0.000 -1.758 0.000) 1.758 6.767 ( 0.000 1.758 0.000) 1.758 6.892 ( 0.000 -4.137 0.000) 4.137 6.892 ( 0.000 4.137 0.000) 4.137 6.927 ( 0.000 -0.152 0.000) 0.152 6.927 ( 0.000 0.152 0.000) 0.152 7.101 ( 0.000 -1.068 0.000) 1.068 7.101 ( 0.000 1.068 0.000) 1.068 7.198 ( 0.000 -2.110 0.000) 2.110 7.198 ( 0.000 2.110 0.000) 2.110 7.276 ( 0.000 -0.323 0.000) 0.323 7.276 ( 0.000 0.323 0.000) 0.323 7.490 ( 0.000 -0.301 0.000) 0.301 7.490 ( 0.000 0.301 0.000) 0.301 7.598 ( 0.000 -2.853 0.000) 2.853 7.598 ( 0.000 2.853 0.000) 2.853 7.650 ( 0.000 -0.604 0.000) 0.604 7.650 ( 0.000 0.604 0.000) 0.604 7.690 ( 0.000 -3.141 0.000) 3.141 7.690 ( 0.000 3.141 0.000) 3.141 7.743 ( 0.000 -0.104 0.000) 0.104 7.743 ( 0.000 0.104 0.000) 0.104 7.821 ( 0.000 -1.529 0.000) 1.529 7.821 ( 0.000 1.529 0.000) 1.529 7.932 ( 0.000 -0.121 0.000) 0.121 7.932 ( 0.000 0.121 0.000) 0.121 8.063 ( 0.000 -0.087 0.000) 0.087 8.063 ( 0.000 0.087 0.000) 0.087 8.307 ( 0.000 -0.959 0.000) 0.959 8.307 ( 0.000 0.959 0.000) 0.959 8.364 ( 0.000 -0.507 0.000) 0.507 8.364 ( 0.000 0.507 0.000) 0.507 8.515 ( 0.000 -2.372 0.000) 2.372 8.515 ( 0.000 2.372 0.000) 2.372 8.561 ( 0.000 -1.217 0.000) 1.217 8.561 ( 0.000 1.217 0.000) 1.217 8.718 ( 0.000 -6.262 0.000) 6.262 8.718 ( 0.000 6.262 0.000) 6.262 8.834 ( 0.000 -0.459 0.000) 0.459 8.834 ( 0.000 0.459 0.000) 0.459 8.903 ( 0.000 -1.015 0.000) 1.015 8.903 ( 0.000 1.015 0.000) 1.015 9.021 ( 0.000 -7.623 0.000) 7.623 9.021 ( 0.000 7.623 0.000) 7.623 9.207 ( 0.000 -3.128 0.000) 3.128 9.207 ( 0.000 3.128 0.000) 3.128 9.358 ( 0.000 -0.057 0.000) 0.057 9.358 ( 0.000 0.057 0.000) 0.057 9.384 ( 0.000 -2.892 0.000) 2.892 9.384 ( 0.000 2.892 0.000) 2.892 9.431 ( 0.000 -3.758 0.000) 3.758 9.431 ( 0.000 3.758 0.000) 3.758 9.901 ( 0.000 -1.595 0.000) 1.595 9.901 ( 0.000 1.595 0.000) 1.595 9.946 ( 0.000 -0.132 0.000) 0.132 9.946 ( 0.000 0.132 0.000) 0.132 10.406 ( 0.000 -3.577 0.000) 3.577 10.406 ( 0.000 3.577 0.000) 3.577 10.450 ( 0.000 -1.642 0.000) 1.642 10.450 ( 0.000 1.642 0.000) 1.642 10.818 ( 0.000 -0.232 0.000) 0.232 10.818 ( 0.000 0.232 0.000) 0.232 11.101 ( 0.000 -0.040 0.000) 0.040 11.101 ( 0.000 0.040 0.000) 0.040 12.299 ( 0.000 -1.898 0.000) 1.898 12.299 ( 0.000 1.898 0.000) 1.898 12.704 ( 0.000 -3.215 0.000) 3.215 12.704 ( 0.000 3.215 0.000) 3.215 13.566 ( 0.000 -0.672 0.000) 0.672 13.566 ( 0.000 0.672 0.000) 0.672 13.695 ( 0.000 -2.033 0.000) 2.033 13.695 ( 0.000 2.033 0.000) 2.033 14.339 ( 0.000 -1.788 0.000) 1.788 14.339 ( 0.000 1.788 0.000) 1.788 14.868 ( 0.000 -0.097 0.000) 0.097 14.868 ( 0.000 0.097 0.000) 0.097 15.043 ( 0.000 -2.473 0.000) 2.473 15.043 ( 0.000 2.473 0.000) 2.473 15.158 ( 0.000 -1.899 0.000) 1.899 15.158 ( 0.000 1.899 0.000) 1.899 15.484 ( 0.000 -0.808 0.000) 0.808 15.484 ( 0.000 0.808 0.000) 0.808 15.685 ( 0.000 -2.989 0.000) 2.989 15.685 ( 0.000 2.989 0.000) 2.989 15.860 ( 0.000 -5.393 0.000) 5.393 15.860 ( 0.000 5.393 0.000) 5.393 15.913 ( 0.000 -0.652 0.000) 0.652 15.913 ( 0.000 0.652 0.000) 0.652 16.500 ( 0.000 -0.719 0.000) 0.719 16.500 ( 0.000 0.719 0.000) 0.719 16.560 ( 0.000 -0.671 0.000) 0.671 16.560 ( 0.000 0.671 0.000) 0.671 ======================= Grid point 14 (10/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 2.094 -6.541 0.045) 6.868 1.452 ( 2.094 6.541 0.045) 6.868 1.514 ( 0.114 -4.089 -0.390) 4.109 1.514 ( 0.114 4.089 -0.390) 4.109 1.618 ( -3.767 -2.854 0.323) 4.737 1.618 ( -3.767 2.854 0.323) 4.737 1.670 ( -0.063 -1.798 0.073) 1.800 1.670 ( -0.063 1.798 0.073) 1.800 1.822 ( 0.866 -2.172 0.395) 2.371 1.822 ( 0.866 2.172 0.395) 2.371 1.892 ( 1.273 -2.028 0.306) 2.414 1.892 ( 1.273 2.028 0.306) 2.414 2.021 ( 1.598 -1.324 -0.147) 2.081 2.021 ( 1.598 1.324 -0.147) 2.081 2.096 ( 1.126 -1.481 0.829) 2.036 2.096 ( 1.126 1.481 0.829) 2.036 2.182 ( -2.510 -4.328 -2.011) 5.393 2.182 ( -2.510 4.328 -2.011) 5.393 2.273 ( -0.093 -1.544 0.020) 1.547 2.273 ( -0.093 1.544 0.020) 1.547 2.353 ( 0.677 -2.795 0.916) 3.018 2.353 ( 0.677 2.795 0.916) 3.018 2.430 ( -0.306 -1.627 -0.321) 1.686 2.430 ( -0.306 1.627 -0.321) 1.686 2.510 ( -0.723 -4.028 -0.181) 4.097 2.510 ( -0.723 4.028 -0.181) 4.097 2.601 ( -0.395 -1.596 -0.126) 1.648 2.601 ( -0.395 1.596 -0.126) 1.648 2.868 ( 0.012 -5.318 -0.066) 5.319 2.868 ( 0.012 5.318 -0.066) 5.319 3.008 ( 0.825 -3.003 0.474) 3.150 3.008 ( 0.825 3.003 0.474) 3.150 3.076 ( 0.192 -0.983 -0.334) 1.056 3.076 ( 0.192 0.984 -0.334) 1.056 3.222 ( -0.051 -2.972 0.626) 3.038 3.222 ( -0.051 2.972 0.626) 3.038 3.265 ( -0.685 -0.851 0.530) 1.214 3.265 ( -0.685 0.851 0.530) 1.214 3.437 ( 2.334 -2.752 -3.388) 4.950 3.437 ( 2.334 2.752 -3.388) 4.950 3.546 ( -2.417 -2.922 2.291) 4.431 3.546 ( -2.417 2.922 2.291) 4.431 3.696 ( -0.311 -3.042 0.582) 3.112 3.696 ( -0.311 3.042 0.582) 3.112 3.783 ( -0.549 -7.116 1.050) 7.214 3.783 ( -0.549 7.116 1.050) 7.214 3.873 ( -1.672 -1.459 0.500) 2.275 3.873 ( -1.672 1.459 0.500) 2.275 4.007 ( 2.230 -2.874 -3.202) 4.846 4.007 ( 2.230 2.874 -3.202) 4.846 4.210 ( 0.451 -1.515 0.928) 1.833 4.210 ( 0.451 1.515 0.928) 1.833 4.236 ( 1.885 -1.005 0.835) 2.294 4.236 ( 1.885 1.005 0.835) 2.294 4.328 ( -0.897 -1.878 0.007) 2.081 4.328 ( -0.897 1.878 0.007) 2.081 4.415 ( -0.587 -2.871 0.265) 2.943 4.415 ( -0.587 2.872 0.265) 2.943 4.548 ( 0.819 -2.592 0.895) 2.862 4.548 ( 0.819 2.592 0.895) 2.863 4.608 ( -2.615 -4.521 -1.306) 5.384 4.608 ( -2.615 4.521 -1.306) 5.384 4.645 ( -1.332 -4.230 0.087) 4.436 4.645 ( -1.332 4.230 0.087) 4.436 4.721 ( 0.960 -1.075 -2.141) 2.581 4.721 ( 0.960 1.075 -2.141) 2.581 4.798 ( -1.029 -1.095 1.144) 1.888 4.798 ( -1.029 1.095 1.144) 1.888 4.827 ( 0.919 -0.342 -1.315) 1.641 4.827 ( 0.919 0.342 -1.315) 1.641 4.938 ( 5.253 -4.734 1.349) 7.199 4.938 ( 5.253 4.734 1.349) 7.199 4.980 ( 0.213 -1.712 -0.222) 1.739 4.980 ( 0.213 1.712 -0.222) 1.740 5.054 ( -0.373 -1.004 -0.270) 1.104 5.054 ( -0.373 1.004 -0.270) 1.104 5.131 ( -1.997 -3.726 0.840) 4.310 5.131 ( -1.997 3.726 0.840) 4.310 5.231 ( -1.185 -3.247 0.090) 3.458 5.231 ( -1.185 3.247 0.090) 3.458 5.298 ( -0.410 -1.957 0.843) 2.170 5.298 ( -0.410 1.957 0.843) 2.170 5.361 ( -3.129 -1.949 -2.012) 4.199 5.361 ( -3.129 1.949 -2.012) 4.199 5.441 ( -2.095 -2.379 1.189) 3.386 5.441 ( -2.095 2.379 1.189) 3.386 5.497 ( -1.679 -3.284 -0.744) 3.763 5.497 ( -1.679 3.284 -0.744) 3.763 5.659 ( 2.539 -6.267 2.302) 7.143 5.659 ( 2.539 6.267 2.302) 7.143 5.747 ( 1.893 -2.764 1.033) 3.505 5.747 ( 1.893 2.764 1.033) 3.505 5.878 ( 2.172 -2.972 -0.678) 3.743 5.878 ( 2.172 2.972 -0.678) 3.743 5.915 ( 3.996 -2.547 -1.047) 4.853 5.915 ( 3.996 2.547 -1.047) 4.853 5.947 ( 1.110 -3.355 -1.263) 3.753 5.947 ( 1.110 3.355 -1.263) 3.753 6.007 ( -2.089 -1.830 0.359) 2.801 6.007 ( -2.089 1.830 0.359) 2.801 6.181 ( -1.305 -4.779 1.546) 5.190 6.181 ( -1.305 4.779 1.546) 5.190 6.273 ( 3.668 -1.104 -2.344) 4.490 6.273 ( 3.668 1.104 -2.344) 4.490 6.388 ( -4.998 -2.237 -1.795) 5.763 6.388 ( -4.998 2.237 -1.795) 5.763 6.530 ( 1.125 -2.916 3.157) 4.442 6.530 ( 1.125 2.916 3.157) 4.442 6.654 ( 0.812 -2.426 1.813) 3.136 6.654 ( 0.812 2.426 1.813) 3.136 6.717 ( 1.254 -5.012 -1.219) 5.309 6.717 ( 1.254 5.012 -1.219) 5.309 6.752 ( -1.537 -2.389 -1.124) 3.055 6.752 ( -1.537 2.389 -1.124) 3.055 6.877 ( -1.431 -4.975 -0.933) 5.260 6.877 ( -1.431 4.975 -0.933) 5.260 6.923 ( 0.294 -0.928 0.703) 1.200 6.923 ( 0.294 0.928 0.703) 1.200 7.090 ( -0.761 -0.609 0.602) 1.146 7.090 ( -0.761 0.609 0.602) 1.146 7.181 ( -0.831 -2.326 -1.600) 2.943 7.181 ( -0.831 2.326 -1.600) 2.943 7.289 ( 0.616 -1.098 1.318) 1.823 7.289 ( 0.616 1.098 1.318) 1.823 7.490 ( 0.008 -0.553 0.192) 0.585 7.490 ( 0.008 0.553 0.192) 0.585 7.600 ( 0.193 -1.029 -0.066) 1.049 7.600 ( 0.193 1.029 -0.066) 1.049 7.645 ( -0.621 -1.893 2.354) 3.084 7.645 ( -0.621 1.893 2.354) 3.084 7.666 ( -0.875 -0.067 -2.615) 2.759 7.666 ( -0.875 0.067 -2.615) 2.759 7.757 ( 0.290 -0.317 1.234) 1.307 7.757 ( 0.290 0.317 1.234) 1.307 7.838 ( 1.041 -0.781 -0.347) 1.347 7.838 ( 1.041 0.781 -0.347) 1.347 7.967 ( 2.795 -1.148 -0.473) 3.058 7.967 ( 2.795 1.148 -0.473) 3.058 8.049 ( -1.331 -0.730 -0.264) 1.541 8.049 ( -1.331 0.730 -0.264) 1.541 8.287 ( -1.307 -0.827 -1.333) 2.042 8.287 ( -1.307 0.827 -1.333) 2.042 8.352 ( -0.641 -1.498 0.768) 1.801 8.352 ( -0.641 1.498 0.768) 1.801 8.534 ( 1.060 -2.235 0.799) 2.599 8.534 ( 1.060 2.235 0.799) 2.599 8.591 ( 3.108 -2.193 -0.550) 3.844 8.591 ( 3.108 2.193 -0.550) 3.844 8.672 ( -3.996 -3.382 0.485) 5.258 8.672 ( -3.996 3.382 0.485) 5.258 8.838 ( 0.503 -2.585 -0.259) 2.647 8.838 ( 0.503 2.585 -0.259) 2.647 8.919 ( 0.781 -1.985 -0.066) 2.134 8.919 ( 0.781 1.985 -0.066) 2.134 9.010 ( -0.718 -7.489 0.148) 7.525 9.010 ( -0.718 7.489 0.148) 7.525 9.220 ( 0.921 -2.214 0.001) 2.398 9.220 ( 0.921 2.214 0.001) 2.398 9.344 ( -0.913 -0.932 -0.398) 1.364 9.344 ( -0.913 0.932 -0.398) 1.364 9.376 ( -0.315 -3.212 -0.334) 3.244 9.376 ( -0.315 3.212 -0.334) 3.244 9.447 ( 0.782 -5.107 0.679) 5.211 9.447 ( 0.782 5.107 0.679) 5.211 9.902 ( 0.002 -0.987 -0.123) 0.995 9.902 ( 0.002 0.987 -0.123) 0.995 9.945 ( -0.046 -0.446 0.161) 0.477 9.945 ( -0.046 0.446 0.161) 0.477 10.404 ( -0.125 -3.969 -0.086) 3.972 10.404 ( -0.125 3.969 -0.086) 3.972 10.452 ( 0.114 -1.863 0.033) 1.867 10.452 ( 0.114 1.863 0.033) 1.867 10.810 ( -0.521 -0.570 -0.016) 0.773 10.810 ( -0.521 0.570 -0.016) 0.773 11.109 ( 0.480 -1.898 0.019) 1.958 11.109 ( 0.480 1.898 0.019) 1.958 12.299 ( -0.028 -2.016 0.011) 2.017 12.299 ( -0.028 2.016 0.011) 2.017 12.704 ( -0.002 -3.338 0.001) 3.338 12.704 ( -0.002 3.338 0.001) 3.338 13.565 ( -0.070 -0.708 0.008) 0.712 13.565 ( -0.070 0.708 0.008) 0.712 13.697 ( 0.092 -1.740 -0.005) 1.742 13.697 ( 0.092 1.740 -0.005) 1.742 14.334 ( -0.322 -1.679 0.070) 1.711 14.334 ( -0.322 1.679 0.070) 1.711 14.879 ( 0.772 -1.558 -0.472) 1.802 14.879 ( 0.772 1.558 -0.472) 1.802 15.025 ( -1.144 -2.230 0.224) 2.517 15.025 ( -1.144 2.230 0.224) 2.517 15.166 ( 0.449 -2.236 0.335) 2.305 15.166 ( 0.449 2.236 0.335) 2.305 15.501 ( 1.254 -1.070 -0.345) 1.684 15.501 ( 1.254 1.070 -0.345) 1.684 15.652 ( -2.159 -3.100 0.126) 3.779 15.652 ( -2.159 3.100 0.126) 3.779 15.868 ( 0.322 -5.313 0.522) 5.348 15.868 ( 0.322 5.313 0.522) 5.348 15.924 ( 0.722 -0.737 -0.444) 1.123 15.924 ( 0.722 0.737 -0.444) 1.123 16.500 ( -0.002 -0.486 -0.012) 0.486 16.500 ( -0.002 0.486 -0.012) 0.486 16.559 ( -0.022 -0.758 -0.002) 0.758 16.559 ( -0.022 0.758 -0.002) 0.758 ======================= Grid point 27 (11/40) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 5.419 0.000 22.638) 23.278 0.444 ( -4.884 0.000 23.174) 23.683 0.802 ( 3.920 0.000 40.462) 40.651 1.039 ( -14.797 0.000 0.115) 14.798 1.251 ( 12.860 0.000 9.210) 15.818 1.265 ( -12.664 0.000 2.274) 12.867 1.368 ( 8.922 0.000 -0.565) 8.940 1.459 ( 5.609 0.000 -2.087) 5.985 1.508 ( 3.650 0.000 -5.078) 6.254 1.519 ( -5.508 0.000 -11.104) 12.395 1.603 ( 0.852 0.000 -12.262) 12.292 1.782 ( -4.972 0.000 -2.195) 5.435 1.786 ( 2.034 0.000 1.266) 2.396 1.890 ( -5.114 0.000 -4.666) 6.922 1.957 ( 2.814 0.000 3.749) 4.688 1.970 ( 1.091 0.000 -5.381) 5.491 2.000 ( 4.768 0.000 2.924) 5.593 2.088 ( -4.343 0.000 4.318) 6.124 2.149 ( -2.450 0.000 0.618) 2.527 2.250 ( 3.973 0.000 2.416) 4.650 2.253 ( -1.873 0.000 1.677) 2.514 2.373 ( 0.726 0.000 5.154) 5.205 2.488 ( -0.918 0.000 -0.886) 1.276 2.495 ( 0.320 0.000 -0.050) 0.324 2.535 ( -1.689 0.000 -0.249) 1.707 2.547 ( 1.048 0.000 -0.183) 1.064 2.627 ( -1.241 0.000 2.623) 2.902 2.717 ( 0.794 0.000 -2.329) 2.461 2.913 ( -2.667 0.000 -0.574) 2.728 2.997 ( 1.870 0.000 0.379) 1.909 3.050 ( 2.191 0.000 3.801) 4.387 3.139 ( 1.101 0.000 1.454) 1.824 3.193 ( 0.607 0.000 -0.505) 0.789 3.210 ( -0.860 0.000 1.280) 1.542 3.253 ( -2.140 0.000 0.776) 2.276 3.421 ( 0.427 0.000 3.085) 3.114 3.477 ( -4.679 0.000 -7.000) 8.420 3.507 ( 3.561 0.000 2.109) 4.138 3.633 ( 2.992 0.000 -1.584) 3.385 3.640 ( 0.743 0.000 1.322) 1.517 3.673 ( 2.016 0.000 4.643) 5.062 3.738 ( -0.599 0.000 -4.257) 4.299 3.780 ( -1.206 0.000 -4.294) 4.460 3.810 ( -1.763 0.000 -1.426) 2.267 3.928 ( 1.502 0.000 -1.330) 2.006 3.936 ( -0.597 0.000 -3.766) 3.813 4.013 ( -4.590 0.000 0.671) 4.639 4.018 ( -0.002 0.000 5.867) 5.867 4.031 ( 3.950 0.000 0.291) 3.960 4.079 ( 0.251 0.000 0.572) 0.624 4.155 ( -5.651 0.000 -1.518) 5.852 4.156 ( 0.596 0.000 1.059) 1.215 4.213 ( -5.039 0.000 -1.149) 5.169 4.247 ( 0.822 0.000 -0.732) 1.101 4.258 ( 0.120 0.000 3.954) 3.956 4.356 ( -2.742 0.000 -8.617) 9.042 4.412 ( -0.221 0.000 1.528) 1.544 4.456 ( -0.264 0.000 -2.315) 2.330 4.501 ( 0.293 0.000 -6.239) 6.246 4.504 ( 0.301 0.000 1.072) 1.114 4.560 ( 1.633 0.000 2.493) 2.980 4.572 ( 1.769 0.000 -1.988) 2.661 4.590 ( 1.293 0.000 2.829) 3.110 4.640 ( 1.673 0.000 1.545) 2.277 4.736 ( -0.774 0.000 -5.493) 5.547 4.761 ( -1.459 0.000 -2.039) 2.507 4.781 ( -0.605 0.000 -1.863) 1.959 4.790 ( -0.644 0.000 -1.828) 1.938 4.805 ( -0.233 0.000 -0.213) 0.316 4.888 ( 3.547 0.000 3.892) 5.266 4.935 ( -2.201 0.000 -4.096) 4.650 4.984 ( 4.859 0.000 -1.709) 5.151 4.989 ( -2.022 0.000 0.472) 2.077 5.030 ( 3.063 0.000 -0.235) 3.072 5.046 ( -4.497 0.000 0.704) 4.551 5.108 ( 4.064 0.000 -5.793) 7.076 5.169 ( 2.909 0.000 0.468) 2.947 5.202 ( -0.263 0.000 1.359) 1.385 5.230 ( -4.071 0.000 -6.364) 7.554 5.326 ( -2.198 0.000 -4.098) 4.650 5.338 ( 1.845 0.000 4.576) 4.934 5.419 ( -3.089 0.000 -0.504) 3.130 5.439 ( 0.574 0.000 -5.024) 5.056 5.464 ( -3.592 0.000 5.116) 6.251 5.491 ( -1.770 0.000 -2.113) 2.757 5.504 ( -0.295 0.000 7.034) 7.040 5.592 ( 8.069 0.000 -5.486) 9.757 5.682 ( 7.927 0.000 6.486) 10.242 5.714 ( -1.351 0.000 -0.155) 1.360 5.797 ( -3.062 0.000 -2.702) 4.084 5.850 ( 1.595 0.000 1.300) 2.057 5.876 ( 2.208 0.000 1.455) 2.644 5.915 ( -2.034 0.000 4.871) 5.279 5.942 ( 5.526 0.000 -3.821) 6.719 5.997 ( -0.315 0.000 -3.466) 3.481 6.004 ( -6.922 0.000 2.223) 7.270 6.011 ( -4.355 0.000 0.244) 4.362 6.101 ( 1.502 0.000 -3.162) 3.501 6.134 ( 7.517 0.000 2.773) 8.012 6.177 ( 0.419 0.000 -1.660) 1.712 6.229 ( -1.238 0.000 2.747) 3.013 6.238 ( 3.168 0.000 1.877) 3.682 6.338 ( -6.527 0.000 3.188) 7.264 6.373 ( -0.246 0.000 3.442) 3.451 6.402 ( -1.848 0.000 0.664) 1.964 6.454 ( 2.137 0.000 4.032) 4.563 6.498 ( -1.306 0.000 -0.309) 1.342 6.552 ( 0.552 0.000 3.625) 3.667 6.556 ( 0.951 0.000 4.882) 4.974 6.653 ( -0.650 0.000 -0.605) 0.888 6.670 ( -1.169 0.000 -1.517) 1.915 6.691 ( -0.504 0.000 2.707) 2.754 6.744 ( 3.343 0.000 1.998) 3.894 6.854 ( 3.607 0.000 -0.196) 3.612 6.855 ( -0.667 0.000 -13.753) 13.769 6.891 ( 0.040 0.000 1.304) 1.304 6.924 ( -0.514 0.000 -4.642) 4.670 6.986 ( -0.333 0.000 -5.525) 5.535 7.002 ( -0.606 0.000 -1.386) 1.513 7.082 ( 0.560 0.000 -5.111) 5.142 7.203 ( -1.997 0.000 2.619) 3.294 7.212 ( 1.505 0.000 -2.174) 2.644 7.250 ( 0.484 0.000 0.830) 0.961 7.261 ( -1.696 0.000 -1.282) 2.126 7.351 ( 1.480 0.000 -4.897) 5.116 7.392 ( -0.008 0.000 -5.090) 5.090 7.404 ( -2.977 0.000 -2.746) 4.050 7.439 ( 0.484 0.000 -2.248) 2.299 7.496 ( 1.236 0.000 -1.618) 2.036 7.629 ( -2.636 0.000 -0.935) 2.797 7.648 ( -1.635 0.000 -5.570) 5.805 7.671 ( 0.780 0.000 -2.834) 2.940 7.724 ( 0.374 0.000 1.657) 1.699 7.834 ( 0.487 0.000 0.859) 0.987 7.837 ( 2.910 0.000 1.562) 3.302 7.866 ( -0.019 0.000 0.687) 0.687 7.956 ( -1.183 0.000 7.384) 7.478 7.979 ( -1.870 0.000 2.776) 3.347 8.047 ( -0.478 0.000 11.855) 11.864 8.073 ( 0.631 0.000 2.107) 2.199 8.193 ( 2.213 0.000 -0.888) 2.384 8.234 ( -1.140 0.000 5.495) 5.612 8.288 ( 1.014 0.000 -1.185) 1.560 8.298 ( -1.707 0.000 1.646) 2.371 8.354 ( -1.759 0.000 -2.831) 3.333 8.401 ( 1.014 0.000 1.403) 1.731 8.405 ( -9.484 0.000 4.121) 10.341 8.467 ( 4.500 0.000 0.499) 4.527 8.487 ( 0.046 0.000 0.477) 0.479 8.535 ( -0.215 0.000 -1.490) 1.506 8.703 ( -0.733 0.000 1.583) 1.744 8.780 ( -0.915 0.000 -0.915) 1.295 8.805 ( 1.222 0.000 0.023) 1.222 8.839 ( 3.595 0.000 4.538) 5.790 8.868 ( 0.009 0.000 -1.990) 1.990 8.952 ( 1.172 0.000 -3.044) 3.262 9.092 ( 0.888 0.000 -3.779) 3.882 9.177 ( -3.554 0.000 -3.754) 5.170 9.318 ( 0.509 0.000 4.677) 4.704 9.409 ( 1.085 0.000 2.213) 2.465 9.416 ( -0.157 0.000 3.962) 3.965 9.443 ( 0.045 0.000 3.560) 3.560 9.482 ( 0.023 0.000 5.376) 5.376 9.695 ( -1.417 0.000 0.243) 1.437 9.730 ( 1.720 0.000 -1.608) 2.354 9.849 ( 0.796 0.000 -2.855) 2.964 9.938 ( -0.677 0.000 -0.236) 0.717 10.163 ( 6.248 0.000 -9.537) 11.401 10.406 ( 0.432 0.000 2.821) 2.854 10.437 ( -0.221 0.000 3.952) 3.958 10.491 ( -0.000 0.000 1.719) 1.719 10.520 ( 1.688 0.000 5.233) 5.499 10.750 ( 1.417 0.000 0.391) 1.470 10.846 ( 0.051 0.000 -1.793) 1.793 10.976 ( -13.069 0.000 -1.375) 13.141 11.078 ( -0.205 0.000 -2.374) 2.383 11.923 ( -1.879 0.000 7.440) 7.673 12.494 ( 0.047 0.000 -6.433) 6.433 12.545 ( 12.561 0.000 2.180) 12.749 12.737 ( 0.306 0.000 -2.496) 2.515 13.265 ( -2.090 0.000 2.931) 3.600 13.407 ( 22.077 0.000 3.497) 22.352 13.493 ( 0.744 0.000 -2.546) 2.653 13.553 ( -1.147 0.000 -0.521) 1.260 14.281 ( -0.305 0.000 1.919) 1.943 14.439 ( -14.330 0.000 -1.759) 14.438 14.601 ( -0.215 0.000 1.525) 1.540 14.622 ( -0.042 0.000 2.283) 2.284 14.773 ( 0.041 0.000 -2.950) 2.950 14.798 ( 0.142 0.000 -1.902) 1.907 15.176 ( 2.751 0.000 0.800) 2.864 15.254 ( -3.287 0.000 2.671) 4.235 15.297 ( 0.827 0.000 -2.040) 2.201 15.447 ( 0.414 0.000 -2.527) 2.561 15.654 ( 0.420 0.000 3.772) 3.795 15.797 ( 0.664 0.000 0.610) 0.902 15.843 ( 0.990 0.000 -1.263) 1.605 15.998 ( -2.137 0.000 -4.076) 4.602 16.397 ( -0.296 0.000 1.430) 1.460 16.445 ( -1.369 0.000 0.734) 1.553 16.524 ( 11.740 0.000 0.863) 11.771 16.555 ( -0.220 0.000 -0.477) 0.525 16.565 ( -0.091 0.000 -1.667) 1.669 16.607 ( -0.117 0.000 0.099) 0.153 ======================= Grid point 28 (12/40) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 18.211 0.000 11.857) 21.730 0.632 ( 11.304 0.000 17.473) 20.811 0.756 ( -11.773 0.000 5.549) 13.016 0.953 ( -16.205 0.000 8.290) 18.203 1.106 ( 21.522 0.000 28.249) 35.513 1.386 ( -0.074 0.000 -0.960) 0.963 1.405 ( -5.074 0.000 -5.709) 7.638 1.489 ( -0.127 0.000 -4.037) 4.039 1.581 ( 1.255 0.000 -2.995) 3.247 1.590 ( -2.684 0.000 3.271) 4.231 1.636 ( -4.334 0.000 -0.298) 4.344 1.686 ( 5.172 0.000 -12.703) 13.716 1.759 ( -5.221 0.000 -4.832) 7.114 1.820 ( -1.454 0.000 -1.505) 2.093 1.839 ( -3.023 0.000 10.843) 11.256 1.968 ( -2.060 0.000 -4.549) 4.994 1.995 ( -2.138 0.000 -2.599) 3.365 1.999 ( 1.749 0.000 3.577) 3.982 2.105 ( -1.408 0.000 -1.258) 1.888 2.304 ( 1.023 0.000 3.506) 3.652 2.338 ( 3.689 0.000 -0.291) 3.700 2.354 ( -2.954 0.000 5.671) 6.395 2.464 ( 0.196 0.000 -1.672) 1.684 2.496 ( -0.197 0.000 0.048) 0.203 2.532 ( 1.136 0.000 -1.713) 2.056 2.554 ( -0.458 0.000 -0.104) 0.469 2.628 ( 1.153 0.000 2.441) 2.699 2.728 ( -0.203 0.000 -1.458) 1.472 2.896 ( 0.851 0.000 0.307) 0.905 3.004 ( -1.376 0.000 1.827) 2.287 3.126 ( 3.334 0.000 2.550) 4.197 3.181 ( 1.934 0.000 2.157) 2.897 3.208 ( -0.543 0.000 0.657) 0.853 3.231 ( 5.627 0.000 -2.120) 6.013 3.363 ( -5.793 0.000 -8.188) 10.030 3.418 ( 12.814 0.000 -0.145) 12.814 3.427 ( 0.016 0.000 3.202) 3.202 3.542 ( -2.606 0.000 -1.453) 2.983 3.617 ( -2.279 0.000 -0.302) 2.299 3.698 ( -0.543 0.000 -3.482) 3.524 3.717 ( 0.796 0.000 -1.251) 1.483 3.723 ( 2.248 0.000 2.933) 3.695 3.731 ( -2.807 0.000 1.550) 3.207 3.736 ( -4.036 0.000 -2.659) 4.833 3.904 ( -2.097 0.000 2.072) 2.948 3.946 ( 2.316 0.000 -3.430) 4.139 3.964 ( 0.370 0.000 -1.263) 1.316 3.996 ( -2.839 0.000 3.789) 4.734 4.016 ( -5.225 0.000 -0.638) 5.264 4.081 ( 1.488 0.000 6.096) 6.274 4.119 ( 3.721 0.000 2.981) 4.768 4.137 ( -1.868 0.000 1.335) 2.296 4.179 ( 0.888 0.000 -3.248) 3.367 4.273 ( 2.196 0.000 -0.094) 2.198 4.275 ( 1.896 0.000 -2.693) 3.293 4.317 ( -0.096 0.000 -4.875) 4.876 4.420 ( 0.753 0.000 -1.252) 1.461 4.445 ( -0.567 0.000 -2.868) 2.924 4.482 ( -1.622 0.000 -4.530) 4.811 4.504 ( -0.698 0.000 5.584) 5.627 4.552 ( -1.584 0.000 -1.071) 1.912 4.624 ( 1.443 0.000 3.306) 3.608 4.654 ( 5.849 0.000 -2.101) 6.215 4.689 ( -4.940 0.000 -0.724) 4.993 4.718 ( 2.538 0.000 -3.090) 3.998 4.739 ( 0.132 0.000 -3.706) 3.709 4.762 ( -1.975 0.000 -0.071) 1.976 4.779 ( -0.154 0.000 -1.799) 1.806 4.801 ( 0.531 0.000 -1.936) 2.008 4.893 ( -3.119 0.000 -0.361) 3.140 4.916 ( 0.435 0.000 -5.226) 5.244 4.941 ( -1.916 0.000 2.456) 3.115 5.006 ( 2.089 0.000 0.585) 2.170 5.048 ( 1.084 0.000 1.591) 1.925 5.069 ( -4.818 0.000 -5.847) 7.576 5.114 ( 1.261 0.000 -2.661) 2.945 5.214 ( 1.572 0.000 -5.888) 6.094 5.217 ( 1.310 0.000 3.558) 3.792 5.248 ( 0.868 0.000 -0.758) 1.152 5.309 ( -2.150 0.000 0.697) 2.260 5.337 ( 5.589 0.000 1.927) 5.912 5.365 ( -0.473 0.000 3.182) 3.217 5.408 ( -3.595 0.000 0.421) 3.620 5.438 ( 1.567 0.000 -6.618) 6.801 5.449 ( -0.488 0.000 0.494) 0.694 5.508 ( -1.544 0.000 -0.090) 1.547 5.640 ( -5.126 0.000 0.786) 5.186 5.729 ( -3.768 0.000 -0.138) 3.771 5.747 ( 4.658 0.000 -3.882) 6.064 5.796 ( -1.531 0.000 6.951) 7.118 5.812 ( -6.501 0.000 -0.177) 6.504 5.850 ( 2.405 0.000 7.743) 8.108 5.908 ( 2.609 0.000 -1.430) 2.975 5.948 ( 5.010 0.000 -3.826) 6.304 6.002 ( -0.402 0.000 0.376) 0.550 6.037 ( 2.330 0.000 3.318) 4.054 6.068 ( 1.747 0.000 -7.223) 7.432 6.099 ( -0.362 0.000 -2.433) 2.459 6.167 ( -1.356 0.000 -2.384) 2.742 6.189 ( -2.637 0.000 1.328) 2.953 6.229 ( -2.318 0.000 1.916) 3.007 6.231 ( 1.256 0.000 2.558) 2.850 6.311 ( 3.894 0.000 4.092) 5.649 6.377 ( -0.644 0.000 -0.151) 0.661 6.424 ( 3.531 0.000 2.526) 4.342 6.462 ( -1.774 0.000 3.914) 4.297 6.513 ( 2.498 0.000 0.829) 2.632 6.562 ( -1.850 0.000 3.089) 3.600 6.576 ( 1.704 0.000 2.590) 3.100 6.616 ( -0.782 0.000 0.048) 0.784 6.667 ( 1.535 0.000 0.427) 1.593 6.698 ( -0.723 0.000 0.677) 0.990 6.801 ( -1.647 0.000 2.156) 2.713 6.863 ( 1.722 0.000 -11.965) 12.089 6.892 ( -0.284 0.000 -0.356) 0.455 6.909 ( -0.344 0.000 -9.991) 9.997 6.909 ( 0.640 0.000 2.165) 2.258 6.990 ( -0.086 0.000 -0.576) 0.582 6.992 ( 1.174 0.000 -7.739) 7.827 7.064 ( -1.937 0.000 -4.558) 4.952 7.187 ( 0.653 0.000 1.604) 1.732 7.223 ( -1.051 0.000 -1.727) 2.021 7.255 ( 0.217 0.000 0.761) 0.791 7.284 ( 3.366 0.000 -4.479) 5.603 7.353 ( -1.663 0.000 0.750) 1.824 7.396 ( 0.434 0.000 -4.363) 4.384 7.404 ( 2.351 0.000 -7.665) 8.017 7.440 ( -0.486 0.000 -1.792) 1.857 7.510 ( -0.232 0.000 -1.130) 1.153 7.591 ( 0.115 0.000 -0.339) 0.358 7.601 ( -1.740 0.000 -2.867) 3.354 7.689 ( 0.761 0.000 -5.326) 5.380 7.752 ( 1.864 0.000 2.337) 2.989 7.826 ( -1.159 0.000 -0.356) 1.212 7.890 ( 0.136 0.000 3.299) 3.301 7.904 ( 2.800 0.000 0.861) 2.929 7.933 ( -0.967 0.000 -0.817) 1.265 7.940 ( -0.229 0.000 8.700) 8.703 8.007 ( -0.684 0.000 8.892) 8.918 8.051 ( -1.847 0.000 3.712) 4.147 8.223 ( -0.373 0.000 6.204) 6.216 8.258 ( -2.863 0.000 -2.956) 4.115 8.272 ( 0.255 0.000 3.220) 3.230 8.313 ( 1.989 0.000 0.805) 2.146 8.356 ( 2.096 0.000 1.215) 2.423 8.362 ( 4.475 0.000 4.876) 6.618 8.453 ( 2.206 0.000 -0.339) 2.232 8.491 ( 0.438 0.000 0.473) 0.645 8.511 ( -1.869 0.000 -1.420) 2.348 8.544 ( 2.049 0.000 -1.836) 2.751 8.689 ( 0.240 0.000 0.546) 0.597 8.775 ( 0.261 0.000 -0.416) 0.491 8.831 ( -1.073 0.000 5.889) 5.986 8.837 ( 1.371 0.000 -1.200) 1.822 8.873 ( -0.354 0.000 -9.451) 9.457 8.996 ( 0.823 0.000 -3.203) 3.307 9.037 ( -3.520 0.000 -2.310) 4.210 9.171 ( 1.834 0.000 -5.079) 5.400 9.352 ( 2.071 0.000 3.660) 4.205 9.424 ( 0.126 0.000 2.045) 2.048 9.433 ( 0.488 0.000 4.858) 4.882 9.460 ( -1.981 0.000 6.422) 6.721 9.474 ( 3.911 0.000 2.334) 4.554 9.605 ( -5.601 0.000 -0.707) 5.645 9.787 ( 2.243 0.000 -1.617) 2.765 9.868 ( 0.343 0.000 -2.791) 2.812 9.918 ( -0.517 0.000 -0.579) 0.776 10.070 ( -12.135 0.000 4.005) 12.779 10.416 ( 0.120 0.000 3.102) 3.105 10.431 ( -0.105 0.000 3.967) 3.968 10.433 ( -2.665 0.000 6.456) 6.984 10.496 ( -0.048 0.000 0.967) 0.968 10.699 ( -0.682 0.000 -1.569) 1.711 10.839 ( -0.475 0.000 -2.371) 2.418 11.015 ( 7.860 0.000 2.836) 8.356 11.083 ( 0.533 0.000 -1.985) 2.056 11.900 ( -0.372 0.000 7.298) 7.308 12.396 ( -15.692 0.000 11.464) 19.433 12.497 ( 0.243 0.000 -6.045) 6.050 12.730 ( -0.725 0.000 -3.281) 3.360 13.192 ( -4.618 0.000 4.827) 6.680 13.358 ( -6.120 0.000 10.008) 11.731 13.488 ( -0.917 0.000 -2.771) 2.919 13.552 ( 1.016 0.000 -0.954) 1.394 14.285 ( 0.539 0.000 2.805) 2.856 14.595 ( 0.624 0.000 1.524) 1.647 14.619 ( 0.027 0.000 2.346) 2.346 14.736 ( 16.638 0.000 -20.806) 26.641 14.771 ( -0.113 0.000 -2.815) 2.817 14.800 ( -0.008 0.000 -1.870) 1.870 15.162 ( -2.695 0.000 3.281) 4.246 15.271 ( 3.421 0.000 -0.316) 3.436 15.333 ( 2.382 0.000 -2.065) 3.153 15.427 ( -2.412 0.000 -2.329) 3.353 15.650 ( -0.711 0.000 3.568) 3.638 15.802 ( -0.341 0.000 1.354) 1.397 15.836 ( -1.778 0.000 4.084) 4.454 15.947 ( -1.567 0.000 -5.335) 5.560 16.252 ( -9.277 0.000 13.941) 16.745 16.400 ( 0.485 0.000 1.432) 1.511 16.552 ( -0.227 0.000 -1.067) 1.091 16.554 ( -0.508 0.000 -2.218) 2.276 16.586 ( -1.613 0.000 -1.597) 2.269 16.608 ( 0.170 0.000 0.112) 0.203 ======================= Grid point 29 (13/40) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -10.009 0.000 14.546) 17.657 0.632 ( -13.129 0.000 17.386) 21.787 0.957 ( 16.137 0.000 13.238) 20.872 1.012 ( 19.255 0.000 7.514) 20.670 1.052 ( -24.429 0.000 25.352) 35.206 1.292 ( -9.785 0.000 -2.018) 9.991 1.395 ( 2.192 0.000 -6.291) 6.662 1.480 ( -2.521 0.000 -10.183) 10.491 1.515 ( 3.210 0.000 0.016) 3.210 1.620 ( -4.922 0.000 -8.099) 9.477 1.633 ( -2.413 0.000 -7.221) 7.613 1.693 ( 13.418 0.000 5.727) 14.589 1.774 ( 4.279 0.000 -0.847) 4.362 1.786 ( -5.837 0.000 2.181) 6.231 1.879 ( 5.020 0.000 3.196) 5.951 1.998 ( -3.587 0.000 -0.161) 3.590 2.002 ( 3.530 0.000 -2.614) 4.392 2.017 ( 4.228 0.000 -0.429) 4.250 2.117 ( 3.618 0.000 -3.213) 4.839 2.256 ( -3.989 0.000 3.498) 5.306 2.348 ( 1.441 0.000 6.122) 6.289 2.351 ( -2.526 0.000 0.798) 2.649 2.482 ( 1.014 0.000 -0.458) 1.113 2.492 ( -0.107 0.000 -0.117) 0.159 2.539 ( -0.550 0.000 -0.437) 0.702 2.555 ( 0.424 0.000 -1.766) 1.816 2.646 ( 0.076 0.000 2.439) 2.440 2.715 ( -0.582 0.000 -2.609) 2.673 2.924 ( 1.582 0.000 2.517) 2.973 2.981 ( -0.575 0.000 0.473) 0.744 3.103 ( -4.500 0.000 1.294) 4.682 3.161 ( -3.611 0.000 0.930) 3.728 3.233 ( -4.228 0.000 -6.778) 7.989 3.256 ( 2.163 0.000 1.593) 2.687 3.317 ( -3.144 0.000 -0.794) 3.243 3.420 ( -0.499 0.000 3.159) 3.198 3.468 ( -0.721 0.000 -0.638) 0.963 3.526 ( 0.221 0.000 -2.472) 2.482 3.581 ( -0.864 0.000 -0.411) 0.957 3.659 ( -2.015 0.000 0.136) 2.019 3.669 ( -2.131 0.000 2.979) 3.662 3.713 ( 3.080 0.000 -5.794) 6.562 3.759 ( 2.137 0.000 -2.174) 3.048 3.781 ( 3.624 0.000 0.972) 3.752 3.942 ( -2.612 0.000 -3.792) 4.605 3.946 ( -1.162 0.000 1.065) 1.576 3.953 ( 3.894 0.000 4.231) 5.750 4.007 ( 2.591 0.000 -4.543) 5.230 4.032 ( 4.531 0.000 1.730) 4.850 4.085 ( -2.508 0.000 4.368) 5.037 4.138 ( 2.380 0.000 5.199) 5.718 4.169 ( 1.841 0.000 2.772) 3.328 4.209 ( 2.031 0.000 -1.729) 2.667 4.259 ( -1.089 0.000 -1.374) 1.753 4.278 ( -1.862 0.000 -1.101) 2.163 4.391 ( 2.305 0.000 -4.802) 5.326 4.431 ( -0.620 0.000 1.332) 1.469 4.449 ( 0.701 0.000 -3.338) 3.411 4.461 ( 1.205 0.000 -2.804) 3.052 4.492 ( 0.641 0.000 3.782) 3.836 4.517 ( -0.766 0.000 -1.999) 2.141 4.594 ( -3.938 0.000 -3.885) 5.531 4.616 ( -1.967 0.000 2.899) 3.503 4.675 ( -3.314 0.000 -2.120) 3.934 4.746 ( 2.209 0.000 -1.615) 2.736 4.753 ( -0.357 0.000 -7.350) 7.359 4.790 ( 4.618 0.000 -0.865) 4.699 4.791 ( 1.374 0.000 2.038) 2.458 4.807 ( -1.629 0.000 -1.740) 2.384 4.843 ( -1.747 0.000 -4.507) 4.834 4.894 ( 2.432 0.000 1.034) 2.643 4.955 ( 0.611 0.000 -2.266) 2.347 5.001 ( -1.901 0.000 0.421) 1.947 5.034 ( -2.491 0.000 0.505) 2.541 5.061 ( 1.863 0.000 -3.708) 4.150 5.140 ( -1.216 0.000 -4.350) 4.517 5.150 ( -2.203 0.000 -1.497) 2.664 5.217 ( -1.117 0.000 2.422) 2.667 5.266 ( 5.973 0.000 -1.058) 6.066 5.313 ( -5.633 0.000 0.373) 5.646 5.331 ( -0.938 0.000 4.766) 4.857 5.419 ( 1.711 0.000 0.915) 1.940 5.435 ( 2.960 0.000 4.493) 5.380 5.461 ( 1.055 0.000 2.043) 2.299 5.494 ( 4.461 0.000 -7.645) 8.851 5.509 ( 2.522 0.000 -1.018) 2.720 5.544 ( -3.639 0.000 -4.644) 5.900 5.623 ( -4.774 0.000 2.242) 5.275 5.692 ( -0.117 0.000 -0.792) 0.800 5.818 ( 2.725 0.000 7.400) 7.886 5.859 ( 1.123 0.000 -3.005) 3.208 5.861 ( -2.033 0.000 6.831) 7.127 5.920 ( -1.011 0.000 -5.806) 5.893 5.961 ( -3.171 0.000 -2.476) 4.023 5.987 ( 1.440 0.000 -1.866) 2.357 6.064 ( 2.173 0.000 -4.099) 4.639 6.081 ( -1.565 0.000 -4.261) 4.540 6.116 ( -2.797 0.000 2.863) 4.003 6.122 ( -3.317 0.000 2.042) 3.896 6.169 ( 2.512 0.000 3.208) 4.075 6.206 ( -3.573 0.000 2.001) 4.095 6.228 ( 1.792 0.000 1.639) 2.429 6.376 ( 0.301 0.000 0.951) 0.998 6.391 ( 4.183 0.000 4.563) 6.191 6.412 ( -2.497 0.000 5.840) 6.351 6.440 ( -1.577 0.000 0.776) 1.757 6.523 ( -1.257 0.000 0.492) 1.349 6.555 ( 0.766 0.000 4.177) 4.246 6.587 ( -2.884 0.000 3.034) 4.186 6.622 ( 1.883 0.000 2.172) 2.875 6.691 ( -0.277 0.000 -3.345) 3.357 6.698 ( 1.739 0.000 -3.898) 4.268 6.741 ( -2.113 0.000 1.832) 2.796 6.838 ( -3.247 0.000 0.516) 3.288 6.875 ( -0.670 0.000 -12.001) 12.019 6.905 ( -0.983 0.000 1.490) 1.785 6.916 ( 1.047 0.000 -8.335) 8.400 7.002 ( 0.664 0.000 -0.679) 0.950 7.015 ( -2.112 0.000 -4.732) 5.182 7.040 ( 2.814 0.000 -5.286) 5.989 7.206 ( -0.503 0.000 -2.288) 2.343 7.218 ( 1.680 0.000 0.747) 1.838 7.250 ( -1.080 0.000 2.612) 2.827 7.306 ( -2.602 0.000 1.023) 2.796 7.327 ( 1.200 0.000 -6.104) 6.220 7.396 ( -0.384 0.000 -4.919) 4.934 7.432 ( 0.059 0.000 -2.062) 2.063 7.445 ( 1.091 0.000 -6.085) 6.182 7.485 ( -1.482 0.000 -0.024) 1.482 7.607 ( 2.501 0.000 -2.569) 3.586 7.627 ( 2.348 0.000 0.609) 2.426 7.695 ( -0.529 0.000 -5.803) 5.827 7.762 ( -2.518 0.000 -0.000) 2.518 7.810 ( 1.140 0.000 1.672) 2.023 7.834 ( -2.685 0.000 2.337) 3.560 7.902 ( -2.876 0.000 -0.619) 2.941 7.955 ( 1.464 0.000 9.930) 10.037 7.980 ( 2.760 0.000 0.096) 2.762 8.007 ( 0.590 0.000 7.072) 7.096 8.035 ( 0.916 0.000 4.501) 4.593 8.212 ( -1.003 0.000 5.012) 5.112 8.259 ( -1.148 0.000 4.753) 4.890 8.263 ( 2.576 0.000 -1.642) 3.054 8.337 ( -0.367 0.000 0.345) 0.503 8.352 ( -1.697 0.000 0.556) 1.785 8.406 ( 0.578 0.000 3.819) 3.862 8.447 ( -2.351 0.000 -0.161) 2.357 8.490 ( -0.364 0.000 -0.448) 0.578 8.518 ( 1.774 0.000 -1.057) 2.065 8.598 ( 1.280 0.000 -4.818) 4.985 8.705 ( 0.559 0.000 0.708) 0.902 8.782 ( 0.488 0.000 -1.175) 1.272 8.784 ( -4.577 0.000 -3.897) 6.011 8.822 ( -2.333 0.000 -0.488) 2.383 8.861 ( 0.361 0.000 -4.426) 4.441 8.969 ( -1.984 0.000 1.620) 2.562 9.041 ( 3.124 0.000 -2.206) 3.825 9.204 ( 1.136 0.000 -5.078) 5.204 9.367 ( -4.358 0.000 4.235) 6.077 9.386 ( 1.010 0.000 4.260) 4.378 9.440 ( 0.112 0.000 3.905) 3.907 9.464 ( 1.461 0.000 4.248) 4.492 9.471 ( -4.609 0.000 2.383) 5.189 9.604 ( 6.070 0.000 2.417) 6.534 9.783 ( -3.089 0.000 0.288) 3.103 9.852 ( -1.003 0.000 -3.537) 3.677 9.933 ( 1.104 0.000 0.300) 1.144 9.981 ( 5.569 0.000 4.735) 7.310 10.407 ( -0.557 0.000 2.187) 2.257 10.436 ( 0.236 0.000 4.464) 4.471 10.441 ( 2.590 0.000 6.366) 6.873 10.496 ( -0.020 0.000 1.096) 1.096 10.706 ( 1.219 0.000 -2.020) 2.359 10.839 ( 0.456 0.000 -2.489) 2.531 11.086 ( -0.300 0.000 -1.693) 1.720 11.129 ( 1.979 0.000 -3.231) 3.789 11.925 ( 2.792 0.000 9.770) 10.161 12.209 ( 0.658 0.000 18.455) 18.467 12.497 ( -0.202 0.000 -6.278) 6.281 12.725 ( 0.461 0.000 -3.222) 3.255 13.152 ( 1.387 0.000 7.330) 7.460 13.301 ( -1.719 0.000 5.475) 5.739 13.480 ( 0.239 0.000 -3.182) 3.191 13.567 ( 0.111 0.000 0.085) 0.140 14.290 ( -0.269 0.000 2.605) 2.619 14.603 ( 0.283 0.000 1.759) 1.781 14.614 ( -0.374 0.000 2.096) 2.129 14.771 ( 0.112 0.000 -2.963) 2.965 14.798 ( -0.108 0.000 -1.858) 1.861 14.829 ( -8.105 0.000 -21.023) 22.531 15.138 ( 0.459 0.000 2.265) 2.311 15.304 ( -0.698 0.000 1.207) 1.394 15.323 ( -3.446 0.000 -2.832) 4.461 15.417 ( 2.249 0.000 -2.530) 3.385 15.643 ( 0.243 0.000 3.356) 3.365 15.792 ( -0.336 0.000 0.679) 0.757 15.814 ( 0.793 0.000 4.672) 4.739 15.981 ( 4.120 0.000 -1.987) 4.574 16.189 ( 4.034 0.000 15.121) 15.650 16.405 ( -0.210 0.000 1.701) 1.714 16.539 ( -1.514 0.000 -3.264) 3.598 16.556 ( 0.630 0.000 -2.229) 2.316 16.562 ( -0.630 0.000 -0.564) 0.846 16.610 ( -0.058 0.000 0.383) 0.387 ======================= Grid point 30 (14/40) ======================= q-point: ( 0.00 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -7.688 13.483 15.675) 22.059 0.686 ( -0.853 15.492 15.655) 22.041 1.049 ( 7.322 17.179 24.943) 31.159 1.170 ( -8.784 11.157 2.239) 14.375 1.282 ( 6.869 6.029 5.664) 10.753 1.344 ( -7.920 4.947 0.107) 9.339 1.432 ( 10.197 5.678 0.615) 11.687 1.499 ( 1.115 1.928 -2.463) 3.321 1.526 ( 0.408 3.595 -3.480) 5.020 1.591 ( 3.042 7.023 -8.295) 11.286 1.634 ( 0.326 3.231 -10.502) 10.993 1.825 ( 1.255 3.648 4.071) 5.609 1.836 ( -4.773 3.764 -3.395) 6.962 1.913 ( -3.569 2.080 -3.133) 5.185 1.956 ( -2.864 2.024 -1.510) 3.818 2.007 ( 2.144 1.867 -0.966) 3.003 2.015 ( 5.359 1.915 1.788) 5.965 2.116 ( -6.031 1.867 3.753) 7.345 2.160 ( -1.561 1.034 0.755) 2.019 2.244 ( 0.374 0.268 2.177) 2.225 2.309 ( 2.603 3.872 0.847) 4.742 2.384 ( 1.411 -3.652 2.250) 4.515 2.422 ( -1.075 -1.077 2.472) 2.903 2.468 ( -0.147 -2.173 0.492) 2.233 2.576 ( -0.198 2.101 -0.058) 2.112 2.585 ( -0.556 1.539 -1.368) 2.133 2.600 ( -0.770 -1.912 1.761) 2.711 2.725 ( 0.859 0.186 -2.021) 2.204 2.905 ( -2.470 -0.388 0.205) 2.508 3.012 ( 1.635 -1.419 0.661) 2.264 3.049 ( -0.699 -0.342 2.002) 2.148 3.088 ( 4.061 -0.636 2.722) 4.930 3.163 ( -1.875 -3.831 -0.356) 4.280 3.229 ( -2.995 0.197 -0.296) 3.016 3.241 ( 3.388 0.029 1.207) 3.597 3.398 ( -2.683 -2.882 -2.540) 4.686 3.461 ( 2.754 -4.012 2.424) 5.436 3.546 ( 0.868 1.190 -0.982) 1.770 3.578 ( 0.619 -4.739 -0.234) 4.785 3.605 ( -0.180 -5.891 0.961) 5.971 3.675 ( -0.009 -5.188 1.588) 5.425 3.684 ( 2.539 2.982 -0.645) 3.970 3.737 ( 1.022 -0.866 -1.896) 2.322 3.789 ( -4.898 -1.641 -3.793) 6.408 3.897 ( -1.207 -3.357 3.625) 5.086 3.949 ( 1.358 0.976 0.956) 1.927 3.963 ( -0.805 -2.181 -4.731) 5.271 4.011 ( 4.192 -2.428 1.302) 5.016 4.033 ( -2.223 -4.665 -0.433) 5.186 4.072 ( -2.752 -0.323 -1.066) 2.969 4.109 ( 2.615 0.512 -1.134) 2.896 4.167 ( -2.483 1.324 2.564) 3.806 4.237 ( -1.402 3.158 -1.172) 3.648 4.266 ( -1.895 3.553 -0.237) 4.034 4.304 ( -2.564 -0.910 -1.333) 3.030 4.339 ( 0.490 2.364 -2.946) 3.809 4.407 ( 0.195 0.530 0.429) 0.709 4.425 ( -0.849 -1.509 -0.836) 1.923 4.449 ( 2.324 -4.267 -4.270) 6.468 4.496 ( 3.433 -1.402 0.281) 3.719 4.554 ( -0.912 -0.742 1.287) 1.743 4.620 ( 0.498 1.631 -3.446) 3.845 4.628 ( -1.311 1.359 0.539) 1.964 4.678 ( 1.219 0.681 0.301) 1.428 4.712 ( -1.220 1.589 -2.549) 3.242 4.758 ( 0.212 -1.668 -2.041) 2.644 4.800 ( 0.067 0.583 -2.914) 2.972 4.814 ( -1.622 2.552 -3.091) 4.324 4.836 ( 2.727 -1.043 0.913) 3.059 4.868 ( 0.700 -2.250 -0.832) 2.499 4.886 ( -0.946 -3.118 -6.623) 7.381 4.934 ( 0.091 -0.876 -1.141) 1.441 5.013 ( 2.131 1.227 1.376) 2.818 5.032 ( 0.682 0.016 -3.280) 3.350 5.041 ( -2.860 -0.461 -2.384) 3.752 5.084 ( 0.820 -0.658 -4.819) 4.933 5.170 ( 2.036 -0.606 1.930) 2.870 5.184 ( -3.146 -4.061 2.119) 5.557 5.252 ( -0.550 1.338 1.125) 1.832 5.293 ( 1.310 -0.464 1.494) 2.040 5.336 ( 1.332 -0.119 -6.496) 6.632 5.385 ( -3.120 -1.467 -1.019) 3.595 5.406 ( -2.148 -1.864 -4.025) 4.928 5.494 ( 0.899 -0.297 4.467) 4.566 5.503 ( 0.499 0.066 -3.983) 4.015 5.558 ( 3.842 -1.018 -2.402) 4.644 5.567 ( -3.426 4.390 3.579) 6.619 5.655 ( -0.252 -6.018 3.304) 6.870 5.705 ( 4.671 0.976 3.809) 6.106 5.709 ( 0.502 -4.536 2.070) 5.011 5.759 ( 0.667 -2.045 1.301) 2.514 5.864 ( 2.707 -1.451 2.946) 4.256 5.876 ( 0.113 -3.455 3.941) 5.242 5.929 ( 0.885 -3.202 -0.174) 3.327 5.976 ( -0.141 -1.216 -5.084) 5.229 5.980 ( -3.198 -3.249 -2.419) 5.161 6.022 ( -6.035 -1.239 3.977) 7.333 6.070 ( 1.737 -2.180 -2.493) 3.739 6.108 ( -0.436 -1.943 1.036) 2.244 6.174 ( 3.688 -4.530 -0.162) 5.843 6.192 ( 2.953 -2.733 1.205) 4.200 6.240 ( 0.733 -1.812 3.618) 4.112 6.294 ( -2.244 2.067 -0.997) 3.210 6.338 ( -1.554 -2.392 0.810) 2.966 6.371 ( 0.789 -2.246 2.622) 3.541 6.461 ( -1.419 1.145 4.145) 4.528 6.525 ( 0.787 -1.360 0.180) 1.581 6.553 ( -1.298 1.795 2.600) 3.416 6.580 ( 0.845 0.645 1.123) 1.546 6.650 ( -4.765 1.146 -0.334) 4.912 6.690 ( -1.103 0.773 -1.121) 1.753 6.729 ( 1.944 -1.865 1.132) 2.922 6.735 ( 0.857 3.138 2.276) 3.971 6.831 ( 0.457 -1.090 -4.374) 4.531 6.867 ( 2.474 1.306 1.089) 3.001 6.931 ( -0.668 3.687 -5.548) 6.695 6.956 ( 0.281 3.502 -2.387) 4.248 7.000 ( 1.094 1.565 -2.835) 3.418 7.052 ( 0.990 0.910 -4.702) 4.890 7.072 ( 0.041 -3.226 -5.871) 6.700 7.204 ( 0.302 1.001 -1.393) 1.742 7.221 ( -1.475 0.611 1.108) 1.943 7.272 ( -0.275 -0.488 0.239) 0.609 7.319 ( -0.827 -2.967 -2.022) 3.684 7.355 ( 1.974 1.349 -3.837) 4.521 7.433 ( 0.897 1.043 -5.262) 5.439 7.455 ( -3.891 7.071 -5.520) 9.778 7.489 ( 0.327 6.542 -3.543) 7.447 7.572 ( 1.832 6.350 -0.329) 6.618 7.618 ( -0.259 0.518 -1.935) 2.019 7.659 ( -2.541 0.089 -1.944) 3.200 7.687 ( -0.208 -1.908 -1.090) 2.207 7.744 ( -0.321 3.453 -0.046) 3.468 7.785 ( 1.089 -0.461 -0.066) 1.184 7.795 ( 2.122 -2.619 0.349) 3.388 7.867 ( -1.238 -2.646 -1.705) 3.382 7.961 ( -0.647 0.339 6.491) 6.532 7.973 ( 0.068 0.653 5.427) 5.467 8.029 ( -1.063 1.087 8.825) 8.955 8.109 ( 2.382 0.940 1.938) 3.211 8.201 ( 0.224 -0.265 0.508) 0.615 8.258 ( 0.175 1.966 2.976) 3.571 8.285 ( -0.060 0.149 -0.617) 0.638 8.312 ( -0.902 0.633 1.820) 2.128 8.341 ( -0.448 1.569 -1.109) 1.973 8.388 ( -4.694 0.650 0.969) 4.837 8.412 ( 1.959 -0.953 1.697) 2.762 8.434 ( 0.293 0.878 3.761) 3.873 8.538 ( 1.422 2.455 1.718) 3.317 8.572 ( -3.314 2.185 -0.968) 4.087 8.728 ( 2.296 0.405 1.588) 2.821 8.742 ( 1.628 -0.142 0.338) 1.668 8.817 ( -0.430 1.421 -0.448) 1.551 8.885 ( -0.554 1.048 -1.654) 2.035 8.900 ( -3.528 2.176 -0.035) 4.145 8.978 ( 3.384 0.472 -4.680) 5.794 9.132 ( 0.966 4.133 -5.884) 7.255 9.162 ( -2.736 0.448 -1.954) 3.392 9.310 ( 0.383 -0.692 4.711) 4.777 9.397 ( 0.687 -1.025 1.870) 2.240 9.406 ( -1.719 -1.713 3.089) 3.928 9.446 ( 0.992 1.006 2.488) 2.861 9.545 ( 1.237 2.186 2.951) 3.875 9.713 ( -1.532 -4.647 1.936) 5.262 9.747 ( 1.592 3.446 -0.521) 3.831 9.777 ( 0.385 -0.102 3.690) 3.711 9.968 ( -0.548 2.217 -0.344) 2.310 10.118 ( 2.389 -3.633 2.286) 4.912 10.396 ( -0.128 -0.801 2.021) 2.178 10.421 ( 0.313 -1.134 4.112) 4.277 10.453 ( -0.131 1.989 0.558) 2.070 10.505 ( -0.082 1.259 0.939) 1.573 10.765 ( 0.223 1.950 -0.536) 2.034 10.870 ( 1.984 -0.562 1.550) 2.580 11.020 ( -0.632 -0.193 -7.230) 7.260 11.079 ( -5.171 -0.592 -4.636) 6.970 11.978 ( -1.661 4.821 7.050) 8.701 12.212 ( 4.963 -6.642 11.684) 14.327 12.706 ( 0.884 -0.852 -4.097) 4.277 12.732 ( 0.078 3.058 -7.337) 7.949 13.263 ( 0.297 2.312 6.039) 6.473 13.340 ( 1.950 2.865 5.895) 6.839 13.519 ( 0.834 2.136 -2.307) 3.253 13.694 ( 2.443 3.029 -5.739) 6.934 14.290 ( -0.243 0.820 1.342) 1.591 14.421 ( -3.713 -0.927 -1.457) 4.095 14.655 ( 0.044 4.556 2.240) 5.077 14.681 ( -0.407 5.654 2.897) 6.366 14.837 ( -0.015 4.742 -2.528) 5.374 15.068 ( 2.357 10.900 -13.014) 17.138 15.172 ( -0.507 1.197 -0.682) 1.468 15.226 ( -3.094 -2.111 1.697) 4.112 15.305 ( 1.148 -0.044 -2.486) 2.739 15.415 ( 0.868 -1.670 -2.896) 3.454 15.645 ( -0.178 -0.763 3.642) 3.725 15.786 ( 0.419 -0.861 0.309) 1.006 15.843 ( 1.315 -0.069 -0.987) 1.646 15.956 ( -1.874 -3.635 -3.440) 5.344 16.203 ( 3.775 -13.795 14.473) 20.347 16.333 ( -0.041 -5.281 1.392) 5.462 16.449 ( -2.248 -0.184 0.022) 2.256 16.538 ( 1.633 -0.908 -0.080) 1.870 16.562 ( 0.039 -0.663 -1.495) 1.636 16.670 ( 0.178 -0.011 -1.659) 1.669 ======================= Grid point 31 (15/40) ======================= q-point: ( 0.33 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 15.483 8.404 9.028) 19.796 0.773 ( 7.951 9.829 14.062) 18.910 0.972 ( -7.827 16.361 7.988) 19.818 1.069 ( -14.703 11.350 4.558) 19.125 1.304 ( 8.342 8.584 8.536) 14.702 1.367 ( 7.977 7.022 7.100) 12.781 1.491 ( -5.536 5.694 -0.178) 7.944 1.535 ( -0.583 0.585 -1.221) 1.474 1.619 ( 3.793 5.680 0.299) 6.836 1.679 ( -3.666 6.853 -3.260) 8.428 1.685 ( -0.735 4.591 -2.242) 5.162 1.718 ( 2.869 3.458 -9.695) 10.686 1.787 ( -6.673 2.960 -4.142) 8.393 1.854 ( -0.165 2.789 0.946) 2.950 1.879 ( 0.083 3.908 7.439) 8.404 1.969 ( -2.041 2.105 -3.053) 4.233 2.011 ( -2.360 3.307 -0.160) 4.066 2.071 ( 2.363 3.850 0.352) 4.531 2.112 ( -1.962 0.450 -0.733) 2.142 2.303 ( 2.835 -1.985 1.627) 3.824 2.342 ( -1.545 1.165 1.328) 2.347 2.358 ( -2.236 -1.714 2.381) 3.689 2.400 ( 0.199 -2.435 3.234) 4.053 2.487 ( 0.522 -0.761 0.104) 0.929 2.557 ( -0.089 1.783 -1.970) 2.659 2.591 ( 0.115 1.568 0.153) 1.580 2.605 ( 1.028 -1.869 1.530) 2.625 2.728 ( -0.619 -0.269 -1.478) 1.625 2.895 ( 1.018 -0.783 -0.108) 1.288 3.024 ( -0.960 0.864 1.340) 1.861 3.082 ( -0.701 -4.350 0.933) 4.504 3.115 ( 4.585 -4.120 1.256) 6.291 3.157 ( 0.167 -2.722 2.471) 3.680 3.260 ( 5.323 0.762 -0.950) 5.460 3.311 ( -3.787 -1.316 -4.307) 5.884 3.392 ( 6.674 -0.554 2.329) 7.090 3.481 ( -2.670 -4.853 -1.768) 5.815 3.520 ( -3.062 1.783 1.087) 3.706 3.579 ( -0.973 -5.839 -0.710) 5.962 3.594 ( -2.049 -7.346 -0.921) 7.682 3.628 ( -1.507 -3.178 -0.713) 3.589 3.710 ( 1.922 -5.894 3.865) 7.306 3.720 ( -0.795 1.958 1.694) 2.709 3.799 ( 2.437 2.738 -0.582) 3.711 3.891 ( -0.023 -0.400 1.191) 1.257 3.945 ( -1.691 -2.623 2.304) 3.880 3.968 ( 0.938 -1.147 -4.675) 4.905 4.004 ( -0.183 0.204 -0.826) 0.870 4.033 ( 0.446 2.086 -1.957) 2.895 4.093 ( 3.462 -2.942 -2.008) 4.967 4.112 ( -1.835 3.989 3.106) 5.379 4.161 ( -5.441 2.720 1.644) 6.301 4.188 ( 3.491 1.075 2.105) 4.216 4.221 ( 0.591 -0.380 -0.946) 1.179 4.269 ( -0.148 -1.338 -5.223) 5.394 4.323 ( -1.393 0.579 -2.562) 2.973 4.412 ( -0.859 -1.873 -0.477) 2.115 4.461 ( 1.384 3.006 -1.366) 3.580 4.476 ( 1.384 -1.463 -2.096) 2.906 4.508 ( -2.372 -0.979 -0.734) 2.669 4.540 ( 0.900 -3.989 0.398) 4.109 4.560 ( -2.776 -3.032 -1.728) 4.459 4.659 ( 0.208 1.495 1.349) 2.024 4.682 ( 1.131 1.165 -1.234) 2.040 4.715 ( 0.538 -1.392 -4.035) 4.302 4.766 ( -1.193 0.764 -1.689) 2.204 4.779 ( -2.419 1.657 -1.107) 3.134 4.806 ( 0.792 1.174 -1.366) 1.968 4.852 ( 1.853 2.780 -4.473) 5.583 4.879 ( -0.215 -2.891 1.878) 3.455 4.908 ( 1.571 -0.818 -6.156) 6.406 4.925 ( -0.903 1.085 -1.363) 1.963 4.993 ( -0.718 -2.844 -4.924) 5.731 5.027 ( 1.016 -0.246 -2.120) 2.364 5.057 ( 0.519 -0.579 3.018) 3.117 5.108 ( -1.745 -3.598 -0.651) 4.052 5.165 ( 1.999 -2.713 0.126) 3.372 5.237 ( 2.172 -1.314 1.200) 2.807 5.259 ( -0.879 3.411 2.485) 4.311 5.308 ( 5.654 1.109 1.149) 5.876 5.329 ( -3.601 -5.176 -4.959) 8.022 5.347 ( 0.055 2.426 -5.302) 5.831 5.372 ( -3.501 0.325 3.736) 5.130 5.420 ( -0.271 -0.705 -4.590) 4.652 5.468 ( -2.506 0.916 2.400) 3.588 5.516 ( -0.930 0.666 -3.719) 3.891 5.600 ( -2.516 -4.354 1.848) 5.357 5.682 ( -1.075 -3.007 -0.181) 3.199 5.695 ( 1.948 -1.926 0.794) 2.852 5.779 ( -0.990 -2.746 4.667) 5.505 5.813 ( 1.952 -1.912 6.333) 6.897 5.855 ( -0.499 -1.380 3.895) 4.162 5.884 ( -2.697 -2.762 -1.677) 4.209 5.932 ( 1.574 -6.062 0.305) 6.270 5.962 ( 4.779 0.700 0.192) 4.834 5.972 ( 1.019 -2.047 0.072) 2.288 6.014 ( -0.614 -3.332 -2.673) 4.315 6.050 ( -1.122 -3.243 0.826) 3.530 6.109 ( -1.718 -1.569 -3.106) 3.880 6.205 ( 0.155 -0.400 0.609) 0.745 6.220 ( 0.772 0.002 0.539) 0.941 6.262 ( 1.395 -3.961 4.037) 5.825 6.309 ( -0.668 -1.090 3.624) 3.843 6.355 ( 2.681 0.467 -1.890) 3.313 6.384 ( 1.555 -2.905 -0.522) 3.336 6.434 ( -0.978 -1.470 2.875) 3.374 6.506 ( 0.588 -0.027 4.040) 4.083 6.543 ( -2.418 1.568 -0.844) 3.003 6.595 ( 1.073 -0.933 0.421) 1.483 6.640 ( 2.397 -0.593 1.525) 2.902 6.681 ( 0.411 0.505 -2.058) 2.159 6.745 ( 0.756 1.263 2.638) 3.021 6.766 ( 0.707 1.632 1.027) 2.054 6.832 ( -0.672 -0.929 -3.186) 3.386 6.893 ( 0.013 0.460 -6.496) 6.513 6.919 ( -2.751 1.705 -0.388) 3.259 6.945 ( 1.928 2.427 -1.692) 3.531 7.020 ( -1.077 3.593 -3.501) 5.131 7.043 ( -0.655 0.445 -4.129) 4.204 7.082 ( 0.570 -2.168 -5.075) 5.548 7.185 ( -0.762 0.881 0.642) 1.330 7.231 ( 0.408 0.233 -1.411) 1.487 7.250 ( -0.029 -1.092 -3.154) 3.338 7.319 ( -0.071 -0.533 -0.160) 0.561 7.380 ( -0.351 1.750 -1.803) 2.537 7.397 ( 0.104 0.944 -4.962) 5.052 7.459 ( 1.263 4.253 -4.463) 6.293 7.492 ( -0.308 6.838 -3.053) 7.495 7.582 ( -1.153 1.788 -0.371) 2.159 7.588 ( -0.668 1.691 -1.273) 2.219 7.640 ( 0.892 4.139 -1.304) 4.430 7.707 ( 1.122 0.018 -3.286) 3.472 7.737 ( -0.128 0.186 1.192) 1.213 7.789 ( -0.316 -0.351 -1.295) 1.378 7.832 ( -0.248 -3.931 3.262) 5.114 7.885 ( 2.673 -1.644 -2.316) 3.900 7.950 ( -0.036 0.715 5.852) 5.896 7.982 ( 0.317 3.856 3.688) 5.345 8.012 ( -0.142 0.259 8.389) 8.394 8.078 ( -2.543 1.800 1.802) 3.599 8.245 ( -0.892 1.260 5.314) 5.534 8.254 ( -1.830 0.417 -0.600) 1.970 8.274 ( -0.530 -1.398 -0.178) 1.505 8.315 ( 2.154 1.139 1.956) 3.125 8.335 ( 3.564 -0.268 1.204) 3.771 8.387 ( 1.288 3.074 2.498) 4.165 8.450 ( 1.793 -2.380 2.295) 3.761 8.471 ( 3.079 0.134 -0.406) 3.108 8.505 ( -2.435 0.419 0.606) 2.544 8.568 ( -0.538 1.804 -0.357) 1.916 8.698 ( -1.015 0.068 0.995) 1.423 8.785 ( -0.372 1.171 -0.401) 1.292 8.804 ( -0.645 1.385 0.828) 1.738 8.875 ( 0.708 -0.313 -3.361) 3.449 8.885 ( 0.844 3.117 0.228) 3.237 9.032 ( 1.209 0.391 -5.244) 5.396 9.086 ( -2.249 3.934 -3.368) 5.646 9.162 ( 0.973 1.681 -4.196) 4.624 9.335 ( 1.505 -2.064 4.549) 5.217 9.372 ( -1.478 -1.437 2.862) 3.527 9.411 ( 0.582 -1.741 2.795) 3.344 9.485 ( 2.656 0.042 2.534) 3.671 9.544 ( -2.109 2.270 2.514) 3.990 9.636 ( -3.549 0.114 2.479) 4.330 9.772 ( 0.010 -1.201 0.027) 1.201 9.801 ( 1.049 0.549 3.500) 3.695 9.952 ( -0.509 2.606 -0.571) 2.716 10.096 ( -3.519 -0.711 3.199) 4.808 10.398 ( 0.262 -0.881 2.025) 2.224 10.419 ( -0.527 -0.311 3.480) 3.534 10.453 ( 0.162 2.472 0.270) 2.492 10.504 ( 0.022 1.113 0.835) 1.392 10.726 ( -2.034 3.218 -0.503) 3.840 10.912 ( -2.139 0.233 -3.696) 4.277 10.954 ( 1.814 -1.614 -0.549) 2.489 11.103 ( 3.529 0.002 -2.432) 4.286 11.958 ( -0.116 5.230 7.446) 9.100 12.237 ( -2.838 -5.330 8.960) 10.805 12.660 ( -4.047 6.765 -5.976) 9.892 12.706 ( -0.603 -1.757 -3.224) 3.721 13.237 ( -1.729 4.688 4.827) 6.948 13.354 ( -0.666 1.931 5.998) 6.336 13.538 ( 0.257 2.160 -1.899) 2.887 13.621 ( -4.433 4.696 -2.271) 6.845 14.292 ( 0.274 0.629 1.851) 1.974 14.517 ( 6.965 -7.015 -5.347) 11.239 14.651 ( -0.241 4.685 1.953) 5.081 14.689 ( 1.003 6.099 3.253) 6.984 14.832 ( -0.329 4.594 -2.455) 5.219 15.093 ( -1.414 9.587 -8.963) 13.201 15.154 ( 0.259 1.697 -1.396) 2.213 15.226 ( 2.930 -3.879 -0.703) 4.912 15.341 ( 2.085 -0.600 -1.215) 2.487 15.398 ( -2.768 -0.743 -3.619) 4.617 15.642 ( 0.157 -0.741 2.921) 3.018 15.787 ( -0.687 -1.198 1.313) 1.905 15.841 ( -1.639 0.170 2.674) 3.141 15.921 ( -0.332 -1.980 -4.288) 4.734 16.152 ( -4.915 -7.884 13.383) 16.292 16.337 ( 0.312 -5.534 1.246) 5.681 16.468 ( 2.099 -2.851 -1.656) 3.908 16.556 ( -0.267 -0.502 -0.528) 0.776 16.560 ( -0.115 -1.478 -1.230) 1.926 16.648 ( -1.252 0.763 -0.490) 1.545 ======================= Grid point 32 (16/40) ======================= q-point: (-0.33 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -5.910 13.748 14.379) 20.753 0.795 ( -11.055 16.216 6.819) 20.777 1.004 ( 10.497 5.717 11.642) 16.685 1.083 ( 17.243 6.331 5.277) 19.111 1.180 ( -14.884 13.576 18.567) 27.396 1.340 ( 0.113 2.815 -3.867) 4.784 1.434 ( -7.111 4.231 -3.215) 8.878 1.558 ( -1.655 5.906 -8.422) 10.419 1.596 ( -4.394 2.768 -3.589) 6.313 1.604 ( -1.650 4.208 -3.479) 5.704 1.682 ( -0.980 4.793 -5.588) 7.427 1.785 ( 9.555 6.482 6.000) 13.012 1.819 ( 4.035 3.842 -1.742) 5.837 1.831 ( -1.768 5.001 3.365) 6.282 1.916 ( 4.197 3.686 2.783) 6.241 1.984 ( -1.330 0.159 -2.815) 3.117 2.028 ( 1.873 3.089 -0.116) 3.614 2.086 ( 2.475 4.660 -0.312) 5.285 2.142 ( 3.617 1.537 -0.899) 4.032 2.257 ( -3.337 0.232 2.583) 4.226 2.330 ( -0.972 -1.459 1.277) 2.169 2.364 ( 0.676 -2.103 1.638) 2.750 2.412 ( 0.927 -2.099 3.049) 3.816 2.483 ( -0.489 -1.147 0.646) 1.405 2.573 ( 1.101 1.542 -1.033) 2.158 2.585 ( -0.399 1.560 -0.359) 1.650 2.618 ( -0.244 -1.811 1.750) 2.530 2.715 ( -0.185 -0.047 -2.332) 2.340 2.918 ( 0.962 -1.081 1.322) 1.960 3.019 ( 1.093 2.059 0.740) 2.446 3.059 ( -0.376 -2.834 1.175) 3.091 3.112 ( -8.365 -2.640 0.528) 8.788 3.185 ( 2.172 -5.004 3.169) 6.308 3.234 ( -3.338 0.063 -3.513) 4.846 3.302 ( -1.310 -1.785 -0.913) 2.396 3.422 ( -1.099 -4.132 0.031) 4.276 3.441 ( -0.821 -4.212 -1.226) 4.463 3.496 ( 2.644 3.102 0.685) 4.133 3.575 ( 0.331 -7.024 -0.374) 7.041 3.605 ( 2.146 -3.770 -3.267) 5.430 3.617 ( 0.040 -3.949 0.952) 4.063 3.691 ( -0.548 -1.896 2.985) 3.579 3.730 ( -1.940 2.769 1.502) 3.699 3.841 ( 2.579 -0.040 0.065) 2.580 3.907 ( 1.568 0.031 -0.469) 1.637 3.939 ( 0.981 -1.017 1.810) 2.296 3.940 ( -2.842 -3.075 -0.943) 4.292 4.016 ( -2.107 -1.902 -1.317) 3.129 4.050 ( 0.939 -1.960 -2.817) 3.558 4.070 ( 0.379 1.329 1.299) 1.897 4.110 ( -0.571 0.328 1.246) 1.409 4.188 ( 3.787 1.059 -0.588) 3.976 4.230 ( 0.012 -0.276 2.641) 2.656 4.241 ( 1.388 2.031 -1.579) 2.923 4.281 ( 1.730 1.481 0.576) 2.349 4.359 ( 5.471 -2.431 -1.956) 6.298 4.383 ( -1.951 -2.479 -3.582) 4.773 4.445 ( -1.686 1.041 -3.887) 4.363 4.454 ( -2.416 -1.210 -0.161) 2.707 4.469 ( -1.466 -2.394 -0.528) 2.856 4.535 ( 0.671 0.433 -2.284) 2.420 4.597 ( 2.553 0.652 1.026) 2.828 4.645 ( -0.389 0.648 1.684) 1.846 4.691 ( -2.647 0.542 -0.149) 2.706 4.733 ( 2.384 -0.549 -7.026) 7.440 4.749 ( 1.161 0.394 -0.785) 1.456 4.770 ( 0.859 -1.077 -3.498) 3.760 4.816 ( -1.600 2.260 -0.408) 2.799 4.837 ( -0.768 2.076 -0.871) 2.379 4.874 ( -0.584 -1.637 -1.484) 2.285 4.904 ( 0.178 0.513 -5.464) 5.491 4.936 ( -1.170 -4.826 -4.862) 6.949 4.968 ( 0.098 3.226 0.481) 3.263 5.040 ( -1.636 -1.929 -1.361) 2.872 5.075 ( 1.960 0.614 -3.409) 3.980 5.124 ( -0.043 1.492 2.602) 3.000 5.145 ( -2.285 -1.364 -0.894) 2.807 5.240 ( 2.137 -1.851 -3.094) 4.191 5.248 ( -1.383 0.626 4.621) 4.864 5.278 ( -1.101 -3.475 -2.080) 4.197 5.295 ( -0.213 -3.624 -0.285) 3.642 5.361 ( 0.817 1.092 -0.220) 1.381 5.420 ( 2.930 -0.760 4.612) 5.516 5.481 ( 2.566 0.138 -2.473) 3.567 5.507 ( 0.909 -0.360 -0.253) 1.010 5.535 ( -4.591 -0.439 -2.146) 5.087 5.537 ( 8.051 0.849 -2.685) 8.530 5.601 ( -1.694 -2.148 0.079) 2.737 5.687 ( -2.978 -0.537 3.101) 4.333 5.754 ( -0.831 -2.582 0.990) 2.888 5.810 ( -5.147 -2.206 5.441) 7.808 5.839 ( 0.118 -6.318 -1.309) 6.454 5.869 ( 1.901 -1.604 3.265) 4.105 5.958 ( -4.441 0.546 -2.285) 5.024 5.962 ( 1.259 -1.869 -3.748) 4.374 5.995 ( 2.802 -5.382 0.527) 6.091 6.039 ( -0.215 -3.985 0.598) 4.035 6.072 ( 3.395 -4.082 3.706) 6.475 6.113 ( 2.467 0.971 -1.559) 3.076 6.150 ( -4.004 -1.694 2.627) 5.079 6.206 ( -4.571 -3.601 1.549) 6.022 6.268 ( -1.202 1.172 2.316) 2.861 6.298 ( 0.655 -0.773 0.280) 1.051 6.379 ( -1.596 -2.265 1.820) 3.315 6.396 ( -0.781 -3.626 -1.513) 4.005 6.438 ( 1.637 1.622 3.068) 3.837 6.488 ( 1.053 0.311 2.608) 2.830 6.535 ( -0.247 -2.196 2.241) 3.147 6.634 ( 1.964 0.419 1.141) 2.310 6.683 ( 0.213 0.557 -0.064) 0.600 6.696 ( 1.901 1.759 1.282) 2.890 6.720 ( -3.555 1.087 -2.095) 4.267 6.785 ( -4.252 0.141 -2.856) 5.124 6.793 ( 2.722 2.370 0.783) 3.693 6.852 ( -1.268 0.081 -3.245) 3.485 6.925 ( 1.146 0.501 -2.524) 2.817 6.961 ( -1.175 1.116 -1.768) 2.398 6.990 ( 0.203 4.597 -4.578) 6.491 7.037 ( 0.042 -0.279 -4.502) 4.511 7.079 ( -0.578 -1.876 -4.845) 5.228 7.195 ( 0.975 2.386 -1.062) 2.788 7.239 ( 0.453 -0.479 0.630) 0.912 7.255 ( 0.330 -1.566 -2.769) 3.198 7.324 ( 0.986 1.037 -1.880) 2.362 7.358 ( -2.054 0.227 -0.296) 2.087 7.411 ( 1.006 -0.483 -3.911) 4.067 7.481 ( 0.383 7.216 -4.205) 8.361 7.486 ( 0.790 5.563 -2.995) 6.367 7.562 ( -1.045 3.797 -0.985) 4.060 7.592 ( 1.381 0.427 -1.716) 2.244 7.683 ( 2.118 3.066 -1.726) 4.106 7.709 ( -0.978 -1.329 0.591) 1.753 7.746 ( 0.325 -0.001 -1.391) 1.428 7.775 ( -1.075 -0.081 -0.815) 1.351 7.794 ( -1.910 -2.955 0.886) 3.628 7.901 ( -1.390 -1.006 -1.004) 1.988 7.958 ( 0.466 0.166 6.670) 6.688 7.984 ( -0.361 2.092 4.516) 4.990 8.021 ( 0.982 1.481 4.241) 4.599 8.061 ( 1.059 1.895 4.261) 4.782 8.221 ( -1.149 -0.941 3.048) 3.390 8.251 ( 1.741 -0.523 -0.999) 2.074 8.267 ( -0.604 1.304 2.868) 3.208 8.329 ( -0.009 1.524 1.757) 2.326 8.380 ( 0.536 -0.428 1.671) 1.806 8.384 ( -1.971 2.425 0.284) 3.138 8.452 ( -1.827 -0.636 1.742) 2.603 8.480 ( -1.888 -2.021 -0.550) 2.820 8.516 ( 0.234 1.105 1.803) 2.128 8.584 ( 5.086 -0.156 -1.137) 5.214 8.693 ( -3.206 -0.310 1.564) 3.581 8.737 ( -0.505 1.696 0.630) 1.878 8.809 ( 0.880 2.373 -0.769) 2.645 8.890 ( 0.297 0.081 -4.174) 4.185 8.920 ( 2.474 1.953 -1.169) 3.362 8.994 ( -4.736 1.891 -3.703) 6.303 9.092 ( 2.333 4.958 -4.551) 7.123 9.181 ( 0.783 -0.071 -3.245) 3.339 9.329 ( -1.740 -1.864 5.873) 6.403 9.376 ( 1.290 -0.598 2.548) 2.918 9.424 ( 0.628 -1.582 3.242) 3.662 9.468 ( -3.811 -0.413 1.948) 4.300 9.524 ( 0.745 0.911 1.645) 2.023 9.642 ( 4.011 1.345 6.366) 7.643 9.764 ( -0.551 -2.207 0.571) 2.345 9.796 ( -1.531 2.099 1.441) 2.971 9.960 ( 1.088 2.255 0.289) 2.520 10.062 ( 1.064 2.008 1.835) 2.921 10.403 ( -0.423 -0.662 1.961) 2.113 10.409 ( 0.418 -0.652 3.360) 3.448 10.455 ( -0.028 2.079 0.917) 2.272 10.506 ( 0.048 1.327 0.950) 1.632 10.724 ( 1.810 2.566 -1.030) 3.304 10.875 ( -1.233 0.484 -1.982) 2.384 10.997 ( 1.668 -3.937 -1.714) 4.606 11.153 ( 0.301 -1.330 -4.427) 4.632 11.980 ( 1.930 4.947 8.719) 10.209 12.158 ( -2.616 -0.945 10.616) 10.974 12.651 ( 3.041 7.355 -6.721) 10.417 12.704 ( 0.724 -1.179 -3.173) 3.461 13.226 ( 1.005 6.031 6.068) 8.614 13.336 ( -0.965 3.430 4.755) 5.942 13.519 ( -0.847 3.033 -2.781) 4.202 13.618 ( 2.600 3.643 -1.873) 4.852 14.295 ( -0.072 0.515 1.715) 1.792 14.552 ( -3.715 -8.571 -4.515) 10.375 14.651 ( 0.185 4.289 2.060) 4.761 14.697 ( -0.710 6.535 3.324) 7.366 14.831 ( 0.382 4.366 -2.469) 5.030 15.055 ( -1.097 5.523 -6.426) 8.544 15.179 ( 0.822 5.094 -4.718) 6.992 15.265 ( -0.090 -3.309 0.564) 3.358 15.321 ( -3.166 -2.125 -4.103) 5.602 15.383 ( 1.905 -0.293 -2.257) 2.968 15.648 ( -0.062 -0.014 2.770) 2.771 15.776 ( 0.430 -1.268 1.139) 1.758 15.819 ( 0.105 0.373 2.439) 2.469 15.952 ( 2.469 -2.256 -1.639) 3.724 16.107 ( 1.128 -6.212 11.920) 13.489 16.340 ( -0.224 -5.599 1.540) 5.811 16.499 ( 0.723 -2.571 -2.280) 3.512 16.527 ( -2.440 -0.927 0.605) 2.679 16.556 ( 0.303 -0.506 -1.663) 1.765 16.650 ( 1.102 1.016 -0.494) 1.578 ======================= Grid point 33 (17/40) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -5.352 15.130 12.556) 20.377 1.041 ( -1.838 16.969 5.979) 18.085 1.298 ( 4.904 9.646 10.575) 15.130 1.401 ( -2.581 5.066 -3.340) 6.594 1.416 ( 1.560 9.478 1.475) 9.718 1.511 ( -0.087 5.113 0.389) 5.129 1.554 ( 10.037 6.006 0.718) 11.719 1.581 ( -5.033 9.278 2.756) 10.909 1.695 ( 1.663 4.088 -8.646) 9.707 1.745 ( 1.204 13.596 1.822) 13.771 1.772 ( 1.690 6.405 -3.437) 7.463 1.874 ( -2.619 1.489 -2.921) 4.196 1.897 ( -0.815 1.882 3.340) 3.919 1.977 ( -1.912 3.864 0.735) 4.374 2.022 ( 3.039 -0.263 0.433) 3.081 2.061 ( -2.849 4.594 -1.225) 5.543 2.102 ( 1.553 5.810 0.369) 6.025 2.125 ( -2.435 -0.517 2.004) 3.196 2.195 ( -3.001 1.794 1.105) 3.667 2.264 ( -0.115 1.467 2.247) 2.686 2.298 ( 0.478 -1.407 3.211) 3.538 2.378 ( 0.089 1.575 -0.096) 1.580 2.408 ( -0.148 -3.033 1.084) 3.225 2.449 ( 2.225 2.224 1.248) 3.384 2.546 ( -0.205 -2.499 -0.209) 2.516 2.598 ( -0.495 0.447 1.518) 1.658 2.623 ( -0.522 1.406 -0.552) 1.599 2.713 ( 0.229 -1.426 -1.452) 2.048 2.915 ( -0.662 1.399 1.479) 2.141 2.934 ( 0.157 -4.781 0.980) 4.883 3.016 ( -0.562 -2.528 1.981) 3.261 3.075 ( -4.165 -1.633 0.496) 4.501 3.127 ( 2.471 0.132 2.272) 3.359 3.189 ( -2.010 -2.309 -2.512) 3.960 3.264 ( 5.635 -0.084 0.106) 5.636 3.317 ( 1.015 -6.442 2.757) 7.081 3.378 ( -0.887 -6.014 2.280) 6.493 3.388 ( -0.611 -5.025 -0.587) 5.096 3.415 ( -0.355 -6.082 5.252) 8.043 3.533 ( 0.010 -3.974 3.500) 5.296 3.611 ( 0.595 -2.178 -3.835) 4.451 3.712 ( -5.222 -1.533 -3.343) 6.387 3.728 ( 6.759 -1.713 0.482) 6.990 3.781 ( -0.098 0.533 0.703) 0.887 3.855 ( -0.015 -6.488 -0.325) 6.496 3.882 ( -5.115 0.323 0.487) 5.148 3.914 ( 6.406 -2.255 -0.218) 6.795 3.970 ( 0.241 -3.225 -0.425) 3.262 3.979 ( -1.718 -0.786 -3.978) 4.404 4.068 ( 0.022 3.910 -1.229) 4.099 4.140 ( -0.099 2.200 -0.481) 2.254 4.204 ( 0.596 -1.158 1.530) 2.009 4.217 ( -3.451 -3.514 -4.900) 6.948 4.296 ( -0.207 -2.299 -0.686) 2.408 4.337 ( 2.486 -0.135 -1.532) 2.923 4.356 ( 1.896 -1.200 -0.759) 2.369 4.373 ( 0.176 -0.268 -1.075) 1.122 4.411 ( -1.372 1.921 -0.741) 2.474 4.462 ( 0.265 -0.844 -1.932) 2.125 4.478 ( -2.999 4.410 -1.835) 5.640 4.568 ( 0.177 1.889 0.437) 1.947 4.614 ( -1.705 -1.426 -0.474) 2.273 4.630 ( 1.695 -0.042 -5.785) 6.028 4.670 ( -0.638 -1.474 1.532) 2.219 4.686 ( 2.581 -2.196 -0.581) 3.438 4.733 ( 1.247 -3.990 -0.002) 4.181 4.775 ( 1.053 -1.699 0.320) 2.024 4.797 ( -2.269 3.572 -2.292) 4.813 4.814 ( 0.456 -0.736 1.014) 1.334 4.856 ( -3.395 1.137 2.005) 4.103 4.886 ( 1.112 -2.702 -0.077) 2.923 4.928 ( -1.803 -1.161 -3.429) 4.044 4.972 ( 1.639 -3.111 -4.520) 5.726 5.005 ( -5.242 0.282 -6.803) 8.593 5.070 ( -0.676 -2.479 0.044) 2.569 5.111 ( 1.344 1.913 -7.402) 7.762 5.138 ( 2.179 -0.612 -0.897) 2.434 5.167 ( 0.193 1.985 0.988) 2.226 5.207 ( 0.417 -0.906 4.311) 4.425 5.227 ( 2.346 -3.476 -5.818) 7.172 5.317 ( -0.544 -0.480 -0.521) 0.893 5.400 ( -0.021 -1.361 -1.347) 1.915 5.422 ( -1.004 -0.625 -1.267) 1.733 5.447 ( 4.241 -1.375 0.266) 4.466 5.508 ( -1.865 -1.920 1.128) 2.904 5.530 ( -1.255 -3.597 2.494) 4.553 5.545 ( 5.301 0.478 2.198) 5.759 5.624 ( -0.629 0.224 -2.648) 2.731 5.661 ( 0.907 -1.305 2.696) 3.129 5.705 ( -0.550 -1.845 1.758) 2.607 5.741 ( -3.874 0.778 -1.194) 4.128 5.805 ( -3.625 -2.152 -0.852) 4.300 5.846 ( 0.595 -2.502 2.157) 3.357 5.885 ( 0.853 -0.622 -0.562) 1.196 5.887 ( 3.154 -3.720 0.782) 4.939 5.929 ( -2.444 -1.855 -0.130) 3.071 5.961 ( -1.135 -5.055 -0.508) 5.206 6.002 ( 2.241 -5.788 3.432) 7.093 6.023 ( -2.095 -0.635 -0.149) 2.194 6.105 ( 3.064 1.050 3.036) 4.439 6.166 ( 1.090 -1.089 2.051) 2.565 6.220 ( -0.213 -0.554 1.694) 1.795 6.275 ( -0.608 -2.568 -0.359) 2.663 6.317 ( -1.820 -0.370 -0.547) 1.936 6.370 ( 2.207 1.004 2.297) 3.340 6.460 ( -1.708 -0.466 2.685) 3.216 6.519 ( 2.347 0.581 0.765) 2.536 6.558 ( 3.318 -0.800 1.617) 3.777 6.613 ( -3.975 2.555 -0.730) 4.781 6.641 ( -3.724 -2.280 0.233) 4.373 6.703 ( 1.087 -1.940 1.232) 2.543 6.723 ( -2.911 2.384 -0.159) 3.766 6.773 ( 1.350 -2.182 -2.537) 3.608 6.824 ( 2.397 1.867 -6.052) 6.771 6.904 ( 0.264 1.874 0.179) 1.901 6.951 ( -0.917 -2.734 -3.067) 4.210 6.959 ( 1.156 -3.232 -0.612) 3.487 7.006 ( 0.859 -3.122 -7.282) 7.970 7.028 ( -0.771 -1.955 -1.312) 2.478 7.044 ( 0.781 0.899 -0.845) 1.460 7.172 ( -1.211 -1.278 -2.315) 2.908 7.211 ( 1.621 -1.675 1.132) 2.591 7.258 ( -0.383 -0.351 1.328) 1.427 7.308 ( -1.782 2.180 1.513) 3.196 7.403 ( 1.300 3.624 -2.024) 4.350 7.454 ( 0.338 1.601 -5.467) 5.706 7.537 ( -0.854 2.010 -2.537) 3.348 7.586 ( -0.776 0.078 0.074) 0.783 7.611 ( -2.514 -0.670 -2.099) 3.343 7.654 ( 1.968 0.879 0.426) 2.198 7.680 ( -0.275 1.326 2.104) 2.502 7.721 ( 0.137 0.310 -3.720) 3.736 7.741 ( 0.217 0.588 -1.946) 2.044 7.774 ( 6.431 3.487 -0.744) 7.353 7.809 ( -3.287 -0.372 -0.079) 3.309 7.890 ( -1.032 4.230 -1.563) 4.626 7.967 ( -1.119 -0.335 6.593) 6.696 7.977 ( 1.124 -0.474 7.862) 7.956 8.062 ( -1.737 0.863 3.330) 3.854 8.113 ( 0.393 -0.399 3.449) 3.494 8.209 ( 1.652 2.661 0.055) 3.132 8.285 ( 1.842 1.255 -0.705) 2.337 8.308 ( 1.011 2.174 0.781) 2.521 8.349 ( -4.055 3.189 1.103) 5.275 8.387 ( -3.729 1.339 -1.216) 4.145 8.422 ( 0.628 2.434 1.574) 2.966 8.479 ( 1.084 7.003 4.296) 8.286 8.492 ( 0.653 3.779 2.963) 4.847 8.566 ( 2.049 0.397 0.836) 2.248 8.609 ( -4.406 2.068 -0.225) 4.873 8.721 ( 5.881 0.730 -0.529) 5.949 8.773 ( -3.089 1.344 -0.586) 3.420 8.826 ( 0.294 -0.469 -1.750) 1.836 8.899 ( 0.449 0.632 -1.967) 2.114 8.966 ( -2.013 3.426 0.002) 3.974 9.012 ( 1.825 3.061 -2.353) 4.270 9.190 ( -0.699 1.256 -1.144) 1.837 9.215 ( 0.050 3.362 -4.008) 5.232 9.298 ( -0.290 -0.090 3.154) 3.169 9.364 ( -0.163 -2.324 2.440) 3.373 9.382 ( -1.233 -0.555 2.788) 3.098 9.426 ( 1.015 -2.321 1.764) 3.087 9.548 ( 1.028 -1.942 3.029) 3.742 9.578 ( -0.106 -4.632 2.328) 5.185 9.826 ( 0.381 3.768 1.605) 4.113 9.857 ( -0.232 4.204 2.125) 4.716 9.993 ( 0.088 -0.620 -0.442) 0.767 10.049 ( 0.074 -2.826 2.043) 3.488 10.381 ( -0.390 -0.477 2.199) 2.284 10.414 ( 0.363 -0.456 3.528) 3.576 10.486 ( 0.165 1.061 -0.206) 1.093 10.553 ( -0.369 1.712 -1.972) 2.638 10.798 ( 0.026 0.188 -1.101) 1.118 10.850 ( 0.607 -1.104 1.538) 1.988 11.004 ( 2.527 0.414 -5.198) 5.795 11.051 ( -3.282 -0.587 -2.864) 4.395 12.104 ( -0.931 6.714 5.986) 9.043 12.200 ( 1.439 3.380 6.404) 7.383 12.670 ( 0.282 -1.684 -3.198) 3.625 12.764 ( -0.235 -0.170 -6.859) 6.865 13.376 ( -0.057 6.992 3.469) 7.805 13.433 ( 0.014 5.117 3.495) 6.196 13.574 ( 0.114 2.928 -1.765) 3.421 13.721 ( 0.740 0.296 -3.677) 3.763 14.308 ( -0.058 0.633 0.506) 0.813 14.398 ( -0.401 -1.239 -1.700) 2.141 14.775 ( 0.890 6.184 3.112) 6.980 14.819 ( -1.700 6.287 3.418) 7.355 14.944 ( 0.721 4.770 -1.807) 5.152 15.099 ( 1.398 -1.291 0.334) 1.932 15.129 ( -3.270 -4.396 2.669) 6.095 15.260 ( 2.443 -3.356 -2.089) 4.647 15.310 ( -0.560 5.126 -8.249) 9.729 15.435 ( 0.500 2.532 -5.153) 5.763 15.632 ( -0.433 -0.233 2.647) 2.692 15.770 ( 0.351 -0.433 0.489) 0.742 15.843 ( 1.718 0.229 -0.980) 1.991 15.868 ( -1.890 -4.455 -2.841) 5.612 16.013 ( 0.961 -5.484 8.568) 10.218 16.193 ( -0.241 -7.710 0.899) 7.766 16.443 ( -1.158 -0.079 -0.891) 1.464 16.517 ( 0.926 -1.173 -1.640) 2.219 16.554 ( 0.040 0.122 0.773) 0.784 16.649 ( -0.135 -1.480 -0.002) 1.486 ======================= Grid point 34 (18/40) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 8.801 14.012 6.706) 17.853 1.049 ( 2.130 14.977 6.873) 16.616 1.263 ( -4.519 12.295 8.026) 15.363 1.349 ( -8.330 11.458 4.792) 14.954 1.385 ( -2.251 5.949 -3.387) 7.206 1.541 ( 2.292 2.272 1.470) 3.547 1.572 ( 6.090 7.121 2.562) 9.714 1.658 ( -1.161 5.650 2.565) 6.312 1.733 ( -3.238 3.340 -5.294) 7.048 1.778 ( 0.391 2.046 -5.316) 5.710 1.835 ( 1.924 7.078 -1.856) 7.566 1.843 ( 5.420 8.657 0.251) 10.217 1.886 ( -5.788 7.616 -1.221) 9.644 1.933 ( 2.672 3.440 6.759) 8.041 1.986 ( -1.163 4.389 0.567) 4.576 2.026 ( -2.971 1.576 -3.212) 4.650 2.086 ( 1.026 0.628 0.187) 1.217 2.154 ( -0.226 5.668 1.861) 5.970 2.174 ( 2.622 6.060 1.212) 6.713 2.257 ( -0.155 -2.037 2.186) 2.992 2.295 ( -0.580 0.093 2.673) 2.737 2.362 ( -1.576 0.307 -0.556) 1.699 2.401 ( 0.087 -0.198 2.595) 2.604 2.468 ( -1.041 -0.613 1.058) 1.605 2.549 ( 0.444 -2.567 0.442) 2.643 2.601 ( -0.399 1.200 1.439) 1.916 2.604 ( 0.355 0.227 -0.571) 0.710 2.710 ( -0.419 -1.490 -1.034) 1.861 2.874 ( -0.903 -0.412 1.107) 1.487 2.997 ( 1.453 -2.244 -0.427) 2.708 2.999 ( -1.703 -3.330 0.282) 3.751 3.050 ( 3.887 -2.042 1.343) 4.592 3.137 ( 1.831 0.007 2.806) 3.350 3.213 ( 1.019 -5.542 2.114) 6.018 3.288 ( -2.478 -2.535 -2.776) 4.503 3.331 ( -1.791 -6.908 1.178) 7.233 3.365 ( -3.389 -4.481 0.727) 5.665 3.396 ( 2.684 -5.452 0.030) 6.077 3.456 ( 4.611 -2.337 1.910) 5.511 3.554 ( 2.391 -3.930 3.031) 5.509 3.569 ( -2.649 -3.536 -0.283) 4.427 3.623 ( -2.576 1.755 -0.466) 3.152 3.717 ( -6.643 -2.540 4.913) 8.644 3.792 ( 1.412 -3.811 2.335) 4.687 3.852 ( -3.096 -9.567 0.096) 10.056 3.891 ( 5.330 2.872 -2.742) 6.646 3.927 ( -0.161 -0.933 -6.562) 6.630 3.991 ( 2.008 -0.374 -0.745) 2.174 4.055 ( 3.825 0.582 -0.764) 3.944 4.103 ( 1.682 0.149 -4.484) 4.792 4.154 ( -2.172 0.211 -2.694) 3.467 4.161 ( 0.669 -2.429 1.126) 2.759 4.199 ( 1.919 1.578 1.107) 2.720 4.272 ( -0.966 0.726 1.802) 2.170 4.308 ( -4.224 3.371 -3.383) 6.376 4.338 ( -3.616 -0.798 -2.385) 4.404 4.366 ( 0.301 -2.174 0.049) 2.195 4.413 ( 1.200 1.153 0.518) 1.743 4.433 ( -2.028 -0.611 -3.212) 3.847 4.481 ( 0.443 -0.996 -3.219) 3.399 4.558 ( 1.058 3.414 -0.273) 3.585 4.577 ( -1.712 -0.420 -3.014) 3.492 4.648 ( -0.971 -0.247 -1.353) 1.683 4.679 ( 1.481 0.258 -3.011) 3.366 4.716 ( -0.577 -1.687 2.357) 2.956 4.736 ( 0.036 -4.642 -0.066) 4.643 4.757 ( -0.946 0.402 -1.266) 1.630 4.789 ( -0.753 -2.719 -0.877) 2.955 4.837 ( 2.570 -1.342 3.147) 4.279 4.871 ( 3.501 0.399 -2.897) 4.562 4.895 ( 0.839 0.805 -4.685) 4.827 4.914 ( -1.192 -3.579 -1.368) 4.012 4.952 ( 0.149 0.528 -4.185) 4.221 4.996 ( 2.753 -5.232 1.000) 5.996 5.060 ( -1.523 1.381 -2.012) 2.877 5.088 ( -0.747 -2.661 -1.451) 3.122 5.139 ( -1.867 3.172 0.060) 3.681 5.203 ( 3.331 1.723 -0.375) 3.769 5.217 ( -2.271 -1.865 -3.960) 4.931 5.299 ( 2.416 -2.824 4.380) 5.744 5.339 ( 1.870 0.637 1.057) 2.241 5.373 ( -0.320 -0.840 -6.186) 6.251 5.411 ( -7.787 0.139 -4.462) 8.976 5.444 ( 2.692 2.468 2.454) 4.400 5.472 ( -0.580 -2.751 -0.134) 2.814 5.508 ( -1.379 -0.245 -0.926) 1.679 5.564 ( -1.066 2.883 -0.966) 3.222 5.590 ( -0.911 -6.125 0.038) 6.193 5.665 ( -2.326 -2.190 -0.810) 3.296 5.695 ( 0.021 -2.623 2.206) 3.428 5.726 ( 2.604 -2.737 1.870) 4.216 5.790 ( -0.291 -2.969 3.753) 4.794 5.830 ( -0.332 -4.208 0.987) 4.335 5.872 ( 0.991 0.177 -0.403) 1.084 5.879 ( -1.810 -4.944 3.038) 6.079 5.932 ( 0.848 -1.069 -1.253) 1.852 5.978 ( -1.296 -1.553 1.926) 2.793 6.045 ( 4.600 -5.117 -0.886) 6.938 6.067 ( 2.400 2.608 -1.033) 3.692 6.160 ( -2.556 -4.796 2.586) 6.018 6.180 ( 4.219 -0.292 6.406) 7.676 6.239 ( -0.084 2.556 -2.595) 3.644 6.266 ( 0.941 -3.225 0.636) 3.419 6.320 ( 1.457 -1.062 0.801) 1.973 6.377 ( -1.597 0.658 1.199) 2.102 6.429 ( -0.888 0.969 -1.457) 1.962 6.499 ( -1.774 -0.976 4.164) 4.630 6.564 ( -3.748 0.071 1.328) 3.977 6.606 ( 0.633 2.131 -3.638) 4.263 6.621 ( 3.581 -1.546 4.502) 5.957 6.712 ( 3.149 1.371 -0.632) 3.492 6.722 ( 0.069 -3.011 -1.854) 3.537 6.796 ( 0.620 -0.153 0.406) 0.757 6.844 ( -1.420 0.375 -6.102) 6.277 6.888 ( -1.115 -0.740 -2.752) 3.060 6.930 ( -1.032 0.128 -1.963) 2.222 6.975 ( -0.170 -3.414 -0.605) 3.472 7.005 ( -1.160 -2.089 -0.558) 2.454 7.010 ( -0.163 -2.570 -4.267) 4.984 7.037 ( -0.330 -1.815 -4.267) 4.649 7.174 ( 1.140 -2.028 -1.196) 2.616 7.212 ( -1.545 -1.471 0.560) 2.205 7.255 ( 0.959 1.473 2.662) 3.190 7.327 ( 2.296 2.694 3.141) 4.732 7.398 ( -1.638 1.725 -4.246) 4.867 7.439 ( -1.083 2.658 -7.427) 7.963 7.544 ( 1.440 2.116 -2.804) 3.797 7.573 ( -1.143 0.170 -0.545) 1.278 7.603 ( 2.058 0.583 0.193) 2.147 7.657 ( -0.958 4.643 0.001) 4.741 7.690 ( -0.114 -1.010 1.912) 2.165 7.702 ( -1.222 -1.973 -0.718) 2.430 7.716 ( -1.305 1.284 -1.300) 2.245 7.790 ( 0.222 0.418 0.732) 0.871 7.853 ( -0.358 3.201 -4.174) 5.272 7.912 ( 3.272 2.640 -1.960) 4.638 7.958 ( 0.239 0.600 7.935) 7.961 8.006 ( 0.686 -0.966 7.721) 7.811 8.055 ( 1.913 2.462 3.936) 5.021 8.101 ( -1.218 0.048 1.690) 2.084 8.249 ( -0.049 -0.731 -0.529) 0.904 8.264 ( -1.678 1.804 2.408) 3.445 8.286 ( -2.296 2.274 -1.806) 3.702 8.346 ( 1.327 2.606 1.131) 3.135 8.373 ( 4.271 3.217 -0.010) 5.347 8.431 ( 0.418 2.154 2.167) 3.084 8.493 ( 0.464 4.909 4.654) 6.780 8.517 ( 0.102 2.655 1.805) 3.212 8.518 ( -2.281 2.841 0.587) 3.690 8.603 ( -1.911 2.191 -0.671) 2.984 8.698 ( -0.007 -0.146 0.841) 0.854 8.812 ( 0.716 0.620 -2.648) 2.812 8.833 ( 0.455 1.075 -1.520) 1.916 8.885 ( -1.140 0.970 -2.064) 2.550 8.952 ( 0.682 3.168 0.223) 3.248 9.054 ( 1.535 2.374 -3.029) 4.144 9.166 ( -0.585 3.258 -2.403) 4.090 9.230 ( 0.928 3.416 -1.735) 3.942 9.286 ( -0.733 -1.412 2.065) 2.607 9.353 ( -0.431 -1.385 3.295) 3.600 9.374 ( 0.181 -0.903 2.906) 3.049 9.444 ( 0.542 -3.580 2.624) 4.472 9.515 ( -2.428 -3.816 3.692) 5.839 9.595 ( 0.366 -1.726 1.034) 2.045 9.828 ( -0.262 3.926 1.689) 4.282 9.861 ( 0.455 3.602 2.202) 4.246 9.988 ( -0.359 -0.016 -0.656) 0.748 10.049 ( -0.099 -2.814 1.990) 3.448 10.380 ( 0.278 -0.661 2.653) 2.748 10.416 ( -0.269 -0.299 2.985) 3.012 10.485 ( -0.249 0.809 0.068) 0.849 10.550 ( 0.239 1.617 -2.205) 2.745 10.795 ( -0.209 1.025 -1.432) 1.773 10.865 ( 0.293 -2.103 1.584) 2.649 10.946 ( -3.082 1.290 -4.175) 5.347 11.093 ( 2.889 -0.257 -3.115) 4.256 12.096 ( 0.227 7.251 6.522) 9.755 12.216 ( -0.299 2.456 5.409) 5.948 12.667 ( -0.436 -1.720 -3.393) 3.829 12.745 ( -0.925 1.339 -6.384) 6.588 13.372 ( -0.251 7.291 3.263) 7.992 13.432 ( -0.053 4.856 3.295) 5.868 13.585 ( 0.706 2.454 -1.755) 3.099 13.693 ( -2.442 2.037 -2.559) 4.082 14.306 ( -0.067 0.559 0.614) 0.833 14.420 ( 1.643 -3.066 -2.354) 4.200 14.769 ( -0.825 5.831 2.581) 6.430 14.836 ( 2.277 6.643 3.420) 7.811 14.944 ( -0.777 5.442 -0.663) 5.537 15.080 ( -0.620 -2.952 1.624) 3.426 15.132 ( 1.010 -4.088 -0.238) 4.218 15.259 ( -1.475 -1.092 -2.286) 2.932 15.326 ( 1.151 3.303 -5.789) 6.764 15.439 ( -0.323 2.924 -5.716) 6.428 15.623 ( 0.159 -0.969 1.692) 1.956 15.761 ( -1.543 -1.214 0.984) 2.196 15.832 ( -0.471 -1.209 -1.445) 1.942 15.890 ( 1.911 -0.473 -1.635) 2.559 16.001 ( -1.887 -5.515 8.649) 10.430 16.192 ( 0.203 -7.863 0.679) 7.894 16.440 ( 0.780 -0.263 -1.427) 1.647 16.525 ( -0.182 -1.665 -2.634) 3.122 16.552 ( -0.209 0.214 1.738) 1.764 16.643 ( -0.243 -0.990 0.280) 1.057 ======================= Grid point 35 (19/40) ======================= q-point: (-0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -5.532 12.016 9.861) 16.499 1.101 ( -0.997 12.915 1.171) 13.006 1.189 ( 2.164 11.595 13.255) 17.743 1.271 ( 7.257 11.030 5.096) 14.153 1.401 ( 2.039 5.746 -4.015) 7.300 1.511 ( -2.574 7.735 2.884) 8.647 1.547 ( -4.403 7.428 -0.372) 8.643 1.645 ( -3.477 6.765 -3.737) 8.475 1.704 ( -1.926 5.979 -3.821) 7.352 1.749 ( 0.806 5.298 -1.571) 5.584 1.819 ( -2.640 7.557 -1.722) 8.188 1.870 ( -1.186 3.300 0.140) 3.509 1.890 ( 3.538 2.367 -1.611) 4.551 1.975 ( 2.065 6.155 5.175) 8.302 1.996 ( 0.601 2.362 -2.016) 3.163 2.019 ( 0.379 0.887 1.885) 2.117 2.109 ( 1.757 2.587 -0.815) 3.231 2.178 ( 0.093 5.055 2.068) 5.462 2.211 ( 1.230 5.209 1.720) 5.622 2.249 ( -0.761 -1.518 1.293) 2.135 2.300 ( 0.479 0.258 4.194) 4.229 2.337 ( 1.556 2.243 1.174) 2.972 2.407 ( -0.279 -0.508 0.296) 0.651 2.444 ( -0.801 -1.819 0.467) 2.041 2.550 ( -0.184 -2.816 0.524) 2.871 2.609 ( 0.841 0.832 1.910) 2.246 2.611 ( 0.197 0.173 -0.485) 0.551 2.706 ( 0.203 -1.059 -1.211) 1.621 2.878 ( 1.175 -2.428 1.204) 2.954 2.978 ( 0.228 -2.786 -0.639) 2.867 3.042 ( 0.683 -0.003 0.883) 1.117 3.080 ( -1.523 -3.666 3.650) 5.393 3.138 ( -1.434 1.989 1.714) 2.992 3.207 ( -0.789 -4.543 2.548) 5.268 3.250 ( -2.225 -2.652 -4.806) 5.923 3.303 ( -0.489 -4.859 1.186) 5.026 3.341 ( 3.042 -4.461 -0.709) 5.446 3.415 ( -0.012 -6.590 1.468) 6.751 3.489 ( -5.248 -3.592 2.466) 6.821 3.526 ( -0.550 -3.185 2.430) 4.043 3.573 ( 1.996 1.173 -1.919) 3.007 3.627 ( 1.751 -3.173 3.237) 4.859 3.711 ( 6.469 -5.431 3.167) 9.021 3.779 ( -0.659 -6.208 -0.865) 6.302 3.828 ( -0.497 -4.627 -0.441) 4.674 3.884 ( -2.422 -2.415 -1.394) 3.693 3.974 ( 0.216 3.119 -5.460) 6.292 3.991 ( -2.366 0.722 -0.450) 2.514 4.037 ( -4.178 -2.888 -3.686) 6.275 4.096 ( -2.266 3.217 0.142) 3.937 4.148 ( -0.097 2.068 1.240) 2.413 4.157 ( 2.703 -1.553 -1.480) 3.451 4.251 ( 1.239 -0.394 -1.367) 1.886 4.282 ( 1.097 -2.619 -4.488) 5.311 4.290 ( 0.401 1.473 -1.034) 1.844 4.329 ( 1.933 -1.076 0.772) 2.343 4.355 ( -0.100 -1.177 -1.251) 1.720 4.409 ( 3.088 0.143 -0.869) 3.211 4.434 ( -0.360 1.503 -1.318) 2.031 4.511 ( 2.191 0.020 -0.435) 2.234 4.554 ( -0.648 1.704 -3.231) 3.710 4.600 ( 2.362 0.990 -2.187) 3.368 4.622 ( -0.996 1.218 0.728) 1.734 4.674 ( -1.888 -3.084 2.674) 4.497 4.699 ( -0.868 -3.383 -2.400) 4.238 4.724 ( 0.421 -1.827 2.260) 2.937 4.763 ( -0.039 0.556 -4.370) 4.406 4.793 ( 0.342 -2.768 -0.819) 2.906 4.848 ( -2.224 -0.975 -1.110) 2.670 4.883 ( -0.464 2.546 -4.662) 5.332 4.898 ( -0.378 2.982 -0.382) 3.030 4.934 ( 4.254 -3.037 -2.125) 5.643 4.966 ( -2.921 0.693 0.287) 3.015 5.055 ( 2.293 -3.657 0.405) 4.335 5.065 ( 2.518 -1.256 -2.017) 3.463 5.077 ( -1.415 -4.381 -2.905) 5.444 5.116 ( 1.403 1.437 0.981) 2.235 5.179 ( -2.996 -3.891 -1.969) 5.291 5.229 ( -3.708 0.683 -3.958) 5.467 5.253 ( -0.961 2.009 -0.031) 2.227 5.315 ( 0.509 2.752 -1.466) 3.159 5.370 ( -0.599 -2.063 -3.185) 3.841 5.402 ( 3.333 -1.219 2.599) 4.400 5.418 ( -0.901 -4.178 -3.565) 5.566 5.476 ( 1.617 -0.682 0.455) 1.813 5.513 ( -3.736 -4.516 1.388) 6.023 5.565 ( 0.219 1.214 1.402) 1.867 5.607 ( 5.433 1.891 -1.476) 5.939 5.635 ( -1.441 -1.706 -0.543) 2.298 5.726 ( 1.179 -3.689 2.091) 4.402 5.763 ( -0.013 2.188 -1.309) 2.550 5.784 ( 1.944 -0.718 0.894) 2.256 5.829 ( -1.315 -4.146 3.385) 5.511 5.881 ( 3.846 -5.031 1.682) 6.552 5.893 ( 0.501 -1.650 1.910) 2.573 5.930 ( 0.255 -2.540 -1.050) 2.760 5.970 ( -1.068 -6.051 0.885) 6.208 6.014 ( -5.087 1.097 -0.194) 5.208 6.093 ( -2.096 -2.623 5.208) 6.196 6.138 ( 0.211 0.099 2.715) 2.725 6.167 ( -5.366 2.547 -3.523) 6.906 6.244 ( -1.334 -2.643 3.130) 4.308 6.283 ( 1.759 -0.415 1.085) 2.108 6.312 ( 0.815 -1.025 -0.056) 1.311 6.365 ( -1.640 -2.055 -0.564) 2.689 6.444 ( 2.702 -0.210 0.408) 2.740 6.482 ( -0.309 -2.368 4.172) 4.807 6.524 ( -0.004 2.309 1.771) 2.910 6.633 ( 2.607 0.085 -1.972) 3.270 6.690 ( 1.791 -3.636 2.588) 4.809 6.737 ( -2.636 -0.538 0.007) 2.690 6.746 ( -0.788 0.195 -1.730) 1.911 6.767 ( -1.425 2.521 -3.823) 4.796 6.786 ( 0.009 -0.396 -4.278) 4.296 6.890 ( 0.668 0.678 -2.745) 2.905 6.927 ( 1.171 -2.155 0.404) 2.486 6.982 ( -0.477 -0.860 -2.733) 2.905 6.984 ( 0.404 -2.748 -3.075) 4.144 7.016 ( 0.831 -0.808 -1.335) 1.768 7.037 ( 0.056 -2.014 -3.312) 3.877 7.185 ( 0.168 -2.504 1.187) 2.777 7.222 ( 0.258 -0.538 -2.016) 2.102 7.234 ( -0.908 -0.643 1.725) 2.053 7.357 ( -0.731 2.956 -5.718) 6.478 7.378 ( 0.436 1.545 4.955) 5.209 7.435 ( 0.842 3.102 -6.448) 7.205 7.553 ( -0.578 0.671 -2.044) 2.227 7.585 ( 1.842 1.340 -0.981) 2.481 7.627 ( 0.966 1.809 0.076) 2.052 7.648 ( -0.940 -0.509 -0.129) 1.077 7.671 ( -0.493 2.068 0.594) 2.208 7.686 ( 0.902 -1.504 -0.518) 1.829 7.726 ( 0.517 1.049 -1.649) 2.022 7.765 ( -2.076 0.730 0.395) 2.236 7.851 ( -0.233 2.650 -2.415) 3.593 7.917 ( -1.778 1.923 1.298) 2.923 7.962 ( 0.171 -0.048 6.976) 6.978 8.005 ( -1.495 0.026 3.439) 3.750 8.085 ( -0.506 1.794 2.854) 3.409 8.092 ( 1.311 1.873 3.484) 4.167 8.213 ( -1.669 2.018 0.597) 2.686 8.256 ( 0.843 1.164 -1.370) 1.986 8.286 ( 1.038 0.175 0.167) 1.065 8.382 ( 2.063 3.088 0.600) 3.762 8.417 ( -1.822 1.717 1.882) 3.132 8.446 ( 0.515 2.693 2.707) 3.853 8.463 ( -1.601 4.758 0.908) 5.102 8.497 ( -0.381 3.709 3.933) 5.419 8.538 ( 0.382 1.264 1.910) 2.322 8.596 ( 4.919 1.511 1.122) 5.267 8.709 ( -3.860 1.282 -3.109) 5.119 8.770 ( 0.662 1.100 -0.739) 1.482 8.849 ( -0.459 0.232 -2.550) 2.602 8.882 ( 0.644 0.645 -1.849) 2.062 8.968 ( 0.864 2.112 0.203) 2.291 9.042 ( -2.856 3.465 -2.859) 5.323 9.178 ( 1.246 2.842 -2.678) 4.099 9.227 ( -0.731 3.216 -2.934) 4.415 9.294 ( 0.819 -1.265 4.398) 4.650 9.357 ( 0.634 -1.916 1.220) 2.359 9.392 ( 1.617 -0.876 3.626) 4.066 9.421 ( -2.058 -2.903 4.518) 5.751 9.512 ( 1.506 -1.848 2.161) 3.218 9.588 ( -0.620 -3.419 1.649) 3.846 9.823 ( -0.126 4.185 1.621) 4.490 9.864 ( -0.268 3.567 1.941) 4.070 9.987 ( 0.277 -0.418 -0.223) 0.548 10.048 ( -0.001 -2.203 1.657) 2.756 10.387 ( 0.099 -0.705 2.545) 2.643 10.409 ( -0.161 -0.013 3.114) 3.118 10.483 ( 0.084 0.819 -0.172) 0.841 10.556 ( 0.160 1.545 -2.004) 2.535 10.793 ( 0.190 1.977 -1.503) 2.490 10.854 ( -0.817 -1.649 0.872) 2.036 10.943 ( 2.202 0.224 -3.252) 3.934 11.111 ( -1.240 -1.371 -3.354) 3.829 12.110 ( 0.663 6.773 6.822) 9.635 12.194 ( -1.270 3.837 5.262) 6.635 12.663 ( 0.203 -1.510 -3.567) 3.879 12.749 ( 1.250 1.210 -6.326) 6.561 13.372 ( 0.258 7.380 3.540) 8.189 13.432 ( -0.008 5.188 3.229) 6.111 13.583 ( -0.803 2.926 -1.864) 3.561 13.683 ( 1.762 2.180 -2.800) 3.962 14.307 ( 0.116 0.444 0.566) 0.729 14.425 ( -1.219 -3.912 -2.198) 4.650 14.763 ( 0.132 5.700 2.511) 6.230 14.858 ( -0.920 7.532 4.164) 8.656 14.927 ( 0.137 4.066 -0.740) 4.135 15.085 ( 0.161 -0.318 0.788) 0.864 15.163 ( 1.977 -4.852 -0.456) 5.259 15.224 ( -1.378 -3.426 -0.063) 3.694 15.328 ( -0.748 4.606 -8.026) 9.284 15.431 ( -0.097 3.193 -5.627) 6.471 15.633 ( 0.203 -1.245 2.066) 2.421 15.749 ( 1.136 -1.101 0.754) 1.752 15.826 ( -0.262 0.137 -0.775) 0.829 15.906 ( -0.991 -1.950 -1.784) 2.823 15.982 ( 0.927 -4.685 7.871) 9.207 16.196 ( 0.032 -7.737 0.941) 7.794 16.458 ( 0.490 -1.077 -1.672) 2.048 16.512 ( -0.819 -0.876 -1.029) 1.580 16.550 ( 0.160 0.201 0.603) 0.655 16.645 ( 0.375 -1.085 0.225) 1.169 ======================= Grid point 36 (20/40) ======================= q-point: ( 0.00 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -2.337 15.126 8.791) 17.651 1.343 ( -1.217 10.919 0.711) 11.009 1.476 ( 3.422 6.598 7.362) 10.462 1.529 ( -1.437 6.527 -3.828) 7.702 1.576 ( 1.718 5.229 0.942) 5.584 1.642 ( 2.300 5.816 3.616) 7.224 1.671 ( 1.259 3.692 3.780) 5.432 1.717 ( -2.855 4.101 0.434) 5.016 1.766 ( 0.158 1.876 -2.582) 3.196 1.818 ( -0.050 0.983 -4.848) 4.947 1.891 ( 2.307 -0.006 3.071) 3.841 1.909 ( -1.145 -3.836 1.077) 4.146 1.932 ( 0.044 3.379 0.321) 3.395 2.013 ( -0.460 1.498 2.624) 3.056 2.069 ( 2.832 3.434 0.776) 4.518 2.111 ( -2.400 1.240 2.148) 3.451 2.126 ( -0.502 2.489 0.905) 2.696 2.212 ( -0.104 3.671 -0.891) 3.779 2.232 ( -1.731 1.429 0.841) 2.397 2.298 ( 0.850 1.493 1.671) 2.397 2.321 ( -2.521 0.514 -0.289) 2.589 2.345 ( 0.546 -1.189 2.071) 2.450 2.400 ( 0.289 0.868 -0.441) 1.015 2.470 ( 1.245 -0.732 0.187) 1.456 2.509 ( -0.496 -0.988 -0.711) 1.314 2.605 ( -0.329 -0.065 0.764) 0.834 2.621 ( 0.134 -2.604 -0.636) 2.684 2.665 ( -0.051 -3.053 -0.784) 3.152 2.826 ( 1.590 -3.035 3.246) 4.719 2.949 ( -0.778 -1.844 -0.334) 2.029 2.964 ( -0.755 -0.283 0.577) 0.991 3.052 ( -2.720 -1.202 1.050) 3.153 3.078 ( -0.534 -0.550 3.935) 4.009 3.144 ( 1.689 -3.474 -0.153) 3.866 3.236 ( 1.751 1.591 -3.231) 4.005 3.255 ( -0.214 0.153 0.467) 0.536 3.294 ( -0.530 -3.874 1.804) 4.306 3.296 ( -0.198 -2.483 3.778) 4.525 3.364 ( 0.367 -1.624 1.321) 2.126 3.482 ( -2.369 -2.541 2.141) 4.081 3.573 ( 0.103 -1.088 0.632) 1.262 3.638 ( 3.443 -3.245 -0.240) 4.737 3.701 ( 1.181 -2.157 -4.701) 5.306 3.712 ( -1.770 -1.822 2.215) 3.370 3.774 ( -0.683 -2.825 -2.271) 3.688 3.811 ( 5.859 -3.318 -0.725) 6.772 3.881 ( 1.139 -2.458 -3.553) 4.468 3.949 ( -0.272 -3.059 -1.577) 3.452 4.018 ( -4.966 2.680 2.728) 6.268 4.074 ( -4.718 -3.565 -2.882) 6.578 4.121 ( 1.862 0.967 -1.512) 2.586 4.185 ( 0.094 -1.282 -3.115) 3.370 4.221 ( 0.932 1.275 0.782) 1.762 4.260 ( 0.077 3.036 -1.464) 3.371 4.292 ( 0.565 -1.090 2.614) 2.888 4.370 ( 2.776 -0.610 -0.641) 2.913 4.378 ( -0.257 -0.970 -1.285) 1.630 4.420 ( 0.175 -3.087 -4.818) 5.725 4.461 ( -0.863 2.712 -0.930) 2.994 4.506 ( -0.411 -0.098 0.683) 0.803 4.597 ( -0.287 -1.310 -1.458) 1.981 4.611 ( -0.239 3.110 -0.245) 3.129 4.617 ( 2.768 0.586 -3.722) 4.676 4.674 ( -2.219 0.747 0.399) 2.375 4.716 ( -0.525 1.522 -1.168) 1.989 4.725 ( -0.841 3.215 -4.223) 5.374 4.765 ( 1.120 0.686 0.988) 1.643 4.774 ( -2.779 -4.713 -0.643) 5.509 4.802 ( 0.097 0.123 3.104) 3.108 4.836 ( -0.178 -0.768 -2.685) 2.798 4.860 ( -1.614 -5.283 0.202) 5.527 4.898 ( -0.489 1.011 0.655) 1.300 4.938 ( -1.606 3.182 0.140) 3.567 5.017 ( 3.155 -1.723 -0.328) 3.609 5.038 ( -3.055 0.326 -4.277) 5.266 5.109 ( 4.662 -0.923 -2.561) 5.399 5.133 ( 1.137 0.480 2.981) 3.227 5.159 ( -0.537 2.986 -0.977) 3.188 5.211 ( -2.054 -1.558 -2.428) 3.542 5.275 ( 3.033 -1.010 -1.895) 3.716 5.327 ( -0.851 -3.368 2.876) 4.510 5.337 ( 0.119 3.756 -6.323) 7.355 5.380 ( 0.233 0.034 0.192) 0.304 5.424 ( -1.307 -6.017 -1.592) 6.360 5.446 ( 2.321 0.435 1.668) 2.891 5.472 ( 1.094 -1.280 3.046) 3.480 5.527 ( -0.600 -0.905 2.359) 2.597 5.556 ( -2.354 -4.163 -2.129) 5.235 5.624 ( 5.981 -1.883 1.631) 6.479 5.684 ( -3.317 -7.945 -0.979) 8.665 5.726 ( 0.114 2.422 -5.381) 5.902 5.767 ( -0.064 1.864 -1.059) 2.145 5.793 ( -2.074 -1.845 2.539) 3.762 5.837 ( 5.033 -4.449 -0.616) 6.746 5.864 ( -1.822 -0.496 0.056) 1.889 5.906 ( 0.788 -0.603 0.410) 1.074 5.970 ( 0.161 3.601 2.844) 4.591 5.994 ( -4.018 1.936 -0.970) 4.565 6.004 ( -1.096 -0.292 2.196) 2.471 6.099 ( 0.745 -1.046 -0.675) 1.451 6.162 ( -0.727 -0.004 7.708) 7.742 6.230 ( 0.167 -2.372 -0.026) 2.378 6.237 ( -1.146 2.583 -2.854) 4.016 6.295 ( -1.824 -1.857 0.453) 2.642 6.373 ( 0.711 -1.010 1.432) 1.891 6.463 ( 3.409 1.161 5.089) 6.234 6.482 ( 0.897 -2.317 -2.372) 3.435 6.550 ( 2.850 -2.758 -1.168) 4.135 6.605 ( 1.276 -2.746 -0.915) 3.163 6.617 ( -4.908 0.359 -1.550) 5.159 6.650 ( 0.180 0.125 -2.735) 2.744 6.731 ( -0.002 -1.011 -0.407) 1.090 6.760 ( -1.689 -0.454 -1.162) 2.100 6.817 ( 0.783 1.870 1.283) 2.400 6.874 ( -1.421 -6.306 -4.037) 7.621 6.911 ( 1.505 -1.149 -2.774) 3.358 6.924 ( 1.669 -2.034 0.275) 2.646 6.965 ( -1.505 -0.506 -3.657) 3.987 7.001 ( 0.537 3.455 -2.373) 4.225 7.074 ( -1.111 0.461 -0.908) 1.507 7.144 ( -0.227 -1.940 -2.425) 3.113 7.183 ( -1.015 -0.580 -4.461) 4.612 7.275 ( 1.248 1.456 2.893) 3.471 7.334 ( 0.800 -0.134 1.144) 1.402 7.482 ( -0.761 1.369 -1.233) 1.993 7.498 ( 1.421 4.173 -1.115) 4.547 7.550 ( 1.107 -1.077 0.198) 1.557 7.580 ( -1.260 1.174 1.037) 2.011 7.598 ( -1.082 -0.642 -1.996) 2.359 7.646 ( 1.308 -0.462 0.747) 1.576 7.674 ( -0.026 -1.064 1.475) 1.819 7.734 ( -0.575 -1.090 -2.098) 2.433 7.767 ( 1.790 2.117 -0.819) 2.891 7.789 ( -0.708 0.791 2.066) 2.323 7.855 ( 1.233 0.969 0.396) 1.617 7.926 ( -2.513 -1.219 -0.221) 2.802 7.950 ( 0.251 -0.139 6.004) 6.011 7.962 ( 1.418 -0.971 7.830) 8.017 8.074 ( -1.020 0.900 1.923) 2.356 8.105 ( -0.665 -0.366 3.674) 3.752 8.273 ( -1.750 2.785 0.237) 3.298 8.329 ( 0.882 1.253 1.252) 1.979 8.362 ( 2.626 2.718 0.697) 3.843 8.410 ( -4.197 -0.201 2.813) 5.056 8.444 ( 0.673 6.082 0.468) 6.137 8.490 ( 0.204 3.725 -0.263) 3.740 8.545 ( 0.791 1.069 0.207) 1.346 8.575 ( -0.277 1.281 2.750) 3.046 8.589 ( -0.108 2.624 2.882) 3.899 8.708 ( -0.646 5.791 -3.833) 6.974 8.759 ( 2.027 0.745 -1.075) 2.412 8.799 ( -0.726 1.398 -5.022) 5.263 8.814 ( 0.468 1.113 -1.565) 1.977 8.898 ( 0.272 -0.882 -2.287) 2.467 9.001 ( 0.390 0.316 2.690) 2.737 9.075 ( -0.760 0.995 -2.440) 2.743 9.202 ( -0.951 0.551 1.492) 1.853 9.275 ( 1.244 0.550 -1.519) 2.039 9.307 ( -0.595 1.443 1.230) 1.987 9.324 ( 0.790 0.552 2.420) 2.605 9.371 ( -0.458 -0.613 2.097) 2.232 9.401 ( -0.946 0.362 1.028) 1.443 9.472 ( -1.388 -3.151 2.219) 4.096 9.527 ( 2.221 -2.598 1.204) 3.624 9.883 ( -0.104 1.508 1.370) 2.040 9.927 ( 0.119 2.238 1.903) 2.940 9.954 ( 0.060 -1.825 0.252) 1.844 9.997 ( 0.024 -2.127 1.394) 2.544 10.376 ( -0.285 0.297 2.141) 2.180 10.411 ( 0.148 0.558 1.363) 1.481 10.489 ( -0.014 -1.287 -0.314) 1.324 10.522 ( -0.033 -4.202 -1.018) 4.324 10.800 ( -0.636 1.025 -0.063) 1.208 10.835 ( 0.527 -0.237 1.530) 1.635 11.045 ( 1.655 2.348 -3.456) 4.494 11.064 ( -1.501 1.106 -2.467) 3.093 12.240 ( -0.275 5.754 4.205) 7.132 12.292 ( 0.323 4.117 3.245) 5.252 12.642 ( 0.061 -0.634 -3.519) 3.577 12.730 ( -0.036 -2.847 -5.435) 6.136 13.512 ( -0.023 5.216 1.748) 5.501 13.533 ( -0.103 3.998 1.653) 4.327 13.637 ( -0.079 2.826 -1.035) 3.010 13.714 ( 0.273 -0.911 -2.106) 2.310 14.315 ( 0.072 0.277 -0.013) 0.286 14.368 ( 0.160 -1.678 -1.298) 2.127 14.876 ( 1.338 2.387 2.993) 4.055 14.904 ( -2.958 1.720 3.427) 4.843 15.007 ( 1.500 0.698 0.086) 1.656 15.059 ( -1.630 -0.103 -0.161) 1.642 15.119 ( -0.205 2.323 1.962) 3.048 15.198 ( 2.256 -2.182 -0.465) 3.173 15.393 ( -0.498 3.153 -5.347) 6.227 15.465 ( -0.230 0.068 -4.140) 4.147 15.638 ( 0.190 0.832 0.412) 0.947 15.758 ( -0.139 -3.961 -0.702) 4.025 15.788 ( 0.057 0.854 -0.364) 0.930 15.865 ( 0.511 1.620 -0.931) 1.937 15.942 ( 0.294 -2.044 2.577) 3.302 16.030 ( -0.526 -7.175 1.047) 7.271 16.450 ( -0.369 0.659 -1.584) 1.755 16.491 ( 0.251 -1.213 -2.528) 2.816 16.566 ( 0.026 0.928 2.009) 2.213 16.617 ( -0.035 -1.445 1.293) 1.939 ======================= Grid point 37 (21/40) ======================= q-point: ( 0.33 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 4.423 14.695 5.838) 16.419 1.331 ( 0.056 10.916 2.507) 11.201 1.488 ( -1.574 9.036 3.105) 9.683 1.532 ( -1.616 5.104 0.028) 5.354 1.555 ( -3.750 8.589 6.033) 11.146 1.613 ( 0.357 3.416 1.326) 3.682 1.679 ( 0.492 2.621 0.615) 2.736 1.713 ( 0.334 -0.558 4.609) 4.654 1.774 ( -3.096 1.151 -5.837) 6.707 1.823 ( 2.960 1.837 -2.715) 4.417 1.908 ( 0.808 -1.786 1.340) 2.375 1.931 ( 0.082 1.164 -0.058) 1.168 1.982 ( 4.170 2.959 2.829) 5.844 2.009 ( 1.001 2.866 0.269) 3.047 2.040 ( -3.730 2.554 1.742) 4.844 2.078 ( -2.708 3.986 -1.627) 5.087 2.129 ( 1.351 1.707 2.182) 3.082 2.214 ( -0.002 -0.116 1.216) 1.221 2.243 ( 2.185 1.904 2.027) 3.537 2.288 ( -0.290 2.105 0.951) 2.328 2.336 ( 3.031 1.957 -1.523) 3.916 2.344 ( -1.000 -0.492 2.759) 2.976 2.404 ( 0.280 0.545 -0.491) 0.785 2.468 ( -1.918 0.082 0.732) 2.054 2.487 ( -0.752 -2.629 -0.020) 2.734 2.593 ( -0.518 -0.609 1.446) 1.652 2.618 ( -0.285 -1.679 -1.293) 2.139 2.661 ( -0.185 -3.270 -0.376) 3.296 2.844 ( -0.764 -2.052 4.046) 4.600 2.951 ( 0.930 -2.231 -1.024) 2.625 2.975 ( 1.428 0.584 1.240) 1.980 3.022 ( 0.709 0.982 0.022) 1.211 3.092 ( 1.432 -1.487 3.629) 4.175 3.156 ( -1.262 -6.565 0.820) 6.736 3.209 ( 1.110 3.837 -0.721) 4.059 3.227 ( -3.089 -2.605 -1.042) 4.173 3.294 ( -0.376 -2.765 0.201) 2.798 3.334 ( 0.080 -2.779 2.649) 3.840 3.417 ( 2.331 -3.495 1.405) 4.430 3.454 ( 3.787 -4.534 -1.833) 6.185 3.561 ( -1.725 1.216 3.416) 4.015 3.644 ( -2.991 -0.669 1.170) 3.281 3.668 ( -4.487 -2.871 -2.576) 5.917 3.692 ( -2.511 -0.029 0.941) 2.681 3.748 ( 0.051 -1.186 1.493) 1.908 3.873 ( 1.489 -3.223 -3.411) 4.924 3.925 ( 1.706 -2.373 -1.733) 3.397 3.958 ( -1.295 -3.212 -2.594) 4.327 3.977 ( 3.731 -1.360 -1.419) 4.217 4.015 ( -0.928 -6.541 1.959) 6.891 4.163 ( 1.496 0.216 -4.304) 4.561 4.206 ( 0.666 2.378 -2.600) 3.585 4.237 ( -0.379 1.195 -4.983) 5.139 4.263 ( 3.213 1.976 0.067) 3.773 4.307 ( 0.166 -0.417 2.345) 2.388 4.349 ( -2.616 1.831 0.907) 3.320 4.364 ( -0.716 -0.735 1.034) 1.457 4.420 ( -0.586 -2.540 -3.563) 4.414 4.457 ( -2.000 1.946 -3.285) 4.311 4.511 ( 1.695 1.783 0.435) 2.499 4.558 ( -3.269 -1.738 -1.069) 3.854 4.621 ( -2.312 -1.210 -1.561) 3.041 4.625 ( 1.819 0.745 -1.457) 2.446 4.636 ( 0.274 2.632 -1.566) 3.075 4.693 ( -0.747 -0.739 -4.037) 4.171 4.724 ( 0.016 0.653 1.448) 1.589 4.747 ( 2.038 -1.299 0.051) 2.418 4.785 ( -0.608 -0.766 4.316) 4.425 4.832 ( -0.506 3.430 -1.618) 3.826 4.849 ( -0.361 -1.081 0.105) 1.145 4.872 ( 3.835 -3.445 0.504) 5.180 4.910 ( 4.617 1.871 -2.366) 5.515 4.932 ( 1.393 1.519 -2.166) 2.990 4.980 ( -1.900 0.155 -5.576) 5.892 5.035 ( -3.033 0.758 -1.642) 3.531 5.082 ( -3.579 -0.721 -0.467) 3.680 5.161 ( 1.526 -3.286 3.186) 4.825 5.175 ( -0.789 0.682 -3.321) 3.481 5.244 ( 2.489 -1.394 -0.318) 2.871 5.275 ( -0.621 -3.528 -2.013) 4.109 5.300 ( -0.166 -0.201 3.201) 3.211 5.341 ( -0.705 1.614 0.086) 1.763 5.387 ( -1.385 0.069 -1.961) 2.402 5.425 ( 0.102 -4.698 2.528) 5.336 5.441 ( -3.087 -1.989 2.536) 4.463 5.474 ( -0.664 -4.000 -1.437) 4.302 5.533 ( 3.629 -0.349 -1.725) 4.033 5.535 ( 0.099 -2.279 1.182) 2.570 5.584 ( -3.699 -3.874 -0.215) 5.361 5.663 ( 0.093 0.752 -0.866) 1.151 5.734 ( -2.415 1.240 -4.419) 5.186 5.780 ( -1.372 -1.418 1.384) 2.410 5.809 ( 2.217 0.938 -1.866) 3.046 5.844 ( 2.266 3.139 2.760) 4.754 5.895 ( 2.881 0.536 -0.042) 2.930 5.927 ( -2.877 -0.745 1.147) 3.185 5.948 ( 2.916 -2.372 -2.484) 4.506 5.979 ( -0.993 2.940 0.423) 3.132 6.068 ( 2.640 -0.124 3.105) 4.077 6.089 ( 0.876 -3.910 1.540) 4.293 6.199 ( 3.478 0.705 5.303) 6.381 6.229 ( 2.369 0.308 -0.464) 2.433 6.266 ( 1.425 -2.316 -0.590) 2.783 6.286 ( 1.364 -2.077 -0.225) 2.495 6.367 ( -1.163 -1.076 1.895) 2.470 6.452 ( -1.516 -1.414 -2.397) 3.169 6.471 ( -6.851 -3.357 0.930) 7.686 6.546 ( -1.786 3.608 3.851) 5.571 6.573 ( 1.047 -2.602 -3.800) 4.723 6.645 ( 0.496 0.321 -3.479) 3.528 6.662 ( 3.247 1.016 -0.436) 3.430 6.737 ( 0.032 -2.637 0.748) 2.742 6.764 ( 1.661 1.279 0.134) 2.101 6.801 ( -1.840 -0.840 1.780) 2.695 6.845 ( -0.596 -4.892 -4.480) 6.660 6.920 ( -0.260 -2.188 -3.512) 4.146 6.937 ( -2.199 -0.689 -4.499) 5.055 6.949 ( 1.343 -2.473 1.503) 3.190 6.998 ( -0.387 0.975 -5.510) 5.609 7.034 ( -1.687 1.240 -2.529) 3.283 7.136 ( -0.025 -0.958 -0.350) 1.020 7.178 ( 0.522 -0.956 -3.076) 3.263 7.295 ( 0.286 1.433 3.517) 3.808 7.346 ( -0.023 -0.628 0.764) 0.989 7.458 ( -1.236 3.293 -1.836) 3.967 7.507 ( -0.416 2.564 -2.120) 3.353 7.551 ( -1.173 -0.368 -0.180) 1.242 7.588 ( 1.332 1.447 -0.278) 1.986 7.599 ( 2.382 -0.054 1.537) 2.835 7.656 ( -1.559 -1.160 -0.134) 1.948 7.662 ( -1.471 -2.122 0.274) 2.597 7.711 ( -0.396 -0.804 -0.444) 1.000 7.756 ( -0.231 2.992 1.032) 3.174 7.810 ( 0.878 0.943 0.856) 1.547 7.885 ( -0.612 -0.286 -0.383) 0.777 7.927 ( 1.855 -1.211 -0.287) 2.234 7.970 ( -1.084 0.317 6.147) 6.250 7.983 ( 3.282 -0.127 5.689) 6.569 8.080 ( 1.388 0.397 4.998) 5.203 8.098 ( 0.397 -0.131 3.494) 3.519 8.242 ( -0.230 0.495 -0.693) 0.882 8.300 ( -2.976 -0.392 1.066) 3.185 8.343 ( -2.100 3.445 1.437) 4.283 8.403 ( 1.748 2.183 1.067) 2.993 8.476 ( 1.652 5.499 -0.891) 5.811 8.515 ( 1.733 5.225 2.033) 5.868 8.549 ( -0.573 2.407 1.294) 2.793 8.574 ( -0.081 2.239 0.864) 2.401 8.600 ( 1.819 1.240 1.331) 2.572 8.661 ( -4.349 2.531 0.542) 5.061 8.730 ( -0.344 3.912 -2.895) 4.879 8.827 ( -0.663 1.179 -4.832) 5.018 8.841 ( 1.612 -0.423 -1.823) 2.470 8.889 ( -0.416 -0.662 -2.560) 2.677 9.000 ( -0.339 0.994 2.320) 2.547 9.075 ( 0.595 -1.423 -3.472) 3.799 9.215 ( 1.867 1.425 2.136) 3.175 9.282 ( -0.292 3.272 0.686) 3.356 9.303 ( -0.640 0.288 -0.754) 1.030 9.338 ( 0.309 0.525 2.935) 2.997 9.368 ( 0.748 -0.503 2.897) 3.034 9.383 ( -0.664 -0.224 1.308) 1.484 9.443 ( -0.963 -2.321 2.041) 3.237 9.549 ( -0.255 -3.030 0.251) 3.051 9.886 ( 0.271 1.393 1.331) 1.946 9.927 ( -0.187 2.267 1.962) 3.004 9.954 ( -0.102 -2.094 0.196) 2.106 9.998 ( 0.004 -1.944 1.350) 2.367 10.372 ( 0.027 0.299 2.407) 2.426 10.415 ( 0.084 0.537 1.163) 1.284 10.487 ( -0.076 -1.171 -0.312) 1.214 10.520 ( -0.041 -4.065 -0.949) 4.175 10.789 ( -0.085 0.599 -0.316) 0.683 10.837 ( -0.451 -0.834 1.384) 1.678 11.021 ( -1.123 4.085 -2.610) 4.976 11.097 ( 1.676 0.205 -3.003) 3.445 12.239 ( 0.175 5.870 4.525) 7.413 12.295 ( -0.133 3.800 2.934) 4.802 12.639 ( -0.221 -0.555 -3.567) 3.617 12.729 ( -0.023 -2.520 -5.398) 5.957 13.511 ( -0.069 5.287 1.801) 5.586 13.532 ( 0.006 4.053 1.553) 4.340 13.640 ( 0.353 2.641 -1.161) 2.906 13.709 ( -0.602 -0.348 -1.755) 1.888 14.313 ( -0.215 0.260 0.009) 0.337 14.368 ( -0.154 -2.131 -1.224) 2.462 14.867 ( -0.857 2.874 2.868) 4.150 14.915 ( 2.352 0.376 2.236) 3.267 15.010 ( -1.067 0.318 1.301) 1.713 15.044 ( 0.695 0.171 -0.933) 1.176 15.117 ( -0.426 3.150 1.576) 3.548 15.214 ( -0.882 -1.802 0.958) 2.223 15.402 ( 1.210 3.190 -5.301) 6.305 15.476 ( 0.941 0.334 -4.592) 4.699 15.610 ( -1.669 0.067 0.214) 1.684 15.717 ( -2.362 -3.511 -0.939) 4.335 15.813 ( 1.420 0.776 0.108) 1.621 15.900 ( 1.666 1.153 -1.017) 2.266 15.935 ( -1.033 -1.318 3.112) 3.534 16.025 ( 0.284 -7.459 0.804) 7.507 16.447 ( 0.147 0.744 -1.725) 1.885 16.493 ( -0.074 -1.384 -2.726) 3.058 16.565 ( -0.091 0.950 2.199) 2.398 16.617 ( -0.006 -1.343 1.316) 1.880 ======================= Grid point 38 (22/40) ======================= q-point: (-0.33 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -3.730 11.774 7.074) 14.233 1.344 ( 2.374 10.450 -0.447) 10.726 1.426 ( -0.370 9.253 9.030) 12.934 1.504 ( 1.967 9.743 3.967) 10.702 1.559 ( 0.759 7.102 -1.462) 7.291 1.607 ( -0.766 3.431 -0.610) 3.568 1.671 ( -1.320 4.710 1.173) 5.030 1.741 ( 1.536 -1.492 1.113) 2.414 1.746 ( 1.562 -0.225 -0.399) 1.628 1.831 ( -2.089 3.647 -3.256) 5.317 1.896 ( -1.628 -0.376 -1.717) 2.396 1.925 ( -0.201 -2.979 1.237) 3.231 1.970 ( -3.306 2.546 0.887) 4.266 2.013 ( -0.059 5.913 3.078) 6.667 2.045 ( 0.955 2.019 -0.286) 2.251 2.077 ( 2.263 3.387 0.136) 4.076 2.148 ( 0.611 2.186 2.566) 3.425 2.218 ( 0.561 -0.684 1.081) 1.397 2.266 ( -1.562 2.282 1.004) 2.942 2.288 ( 0.156 1.660 1.497) 2.241 2.329 ( 0.719 -0.631 2.031) 2.245 2.382 ( -0.800 -1.237 -0.774) 1.664 2.391 ( -1.054 2.298 1.032) 2.731 2.446 ( 0.729 1.257 -0.053) 1.454 2.493 ( 1.490 -2.065 -0.087) 2.547 2.597 ( 0.829 -1.164 1.454) 2.038 2.617 ( 0.168 -1.336 -1.194) 1.800 2.662 ( 0.246 -3.114 -0.356) 3.144 2.818 ( -0.986 -1.526 2.932) 3.449 2.955 ( 0.086 1.335 0.167) 1.348 2.994 ( -0.953 -5.263 1.155) 5.472 3.069 ( 3.061 1.272 -1.261) 3.547 3.102 ( -1.491 -4.812 2.933) 5.830 3.121 ( -1.350 -1.541 3.922) 4.424 3.183 ( 0.692 -1.167 -1.763) 2.225 3.269 ( 0.674 -0.532 -1.167) 1.449 3.273 ( 0.965 -1.568 0.760) 1.992 3.317 ( -0.986 -3.314 1.970) 3.979 3.444 ( -4.984 -2.312 1.279) 5.641 3.484 ( 0.022 -0.481 2.961) 2.999 3.556 ( 3.202 -5.475 -2.080) 6.675 3.593 ( 0.943 -0.584 -0.233) 1.133 3.648 ( 1.142 5.575 1.228) 5.822 3.664 ( 3.036 -4.867 -1.021) 5.827 3.759 ( 0.319 -2.623 1.213) 2.908 3.826 ( -4.053 -1.412 -1.293) 4.482 3.909 ( -3.078 -5.214 -4.828) 7.744 3.974 ( -1.887 -4.483 -0.610) 4.902 4.024 ( 4.885 -2.605 -1.583) 5.758 4.076 ( 3.786 -1.383 -0.265) 4.040 4.152 ( -2.242 1.295 -2.603) 3.671 4.204 ( -0.985 0.216 -0.069) 1.010 4.236 ( -0.231 1.825 -3.783) 4.206 4.254 ( -2.898 0.878 -0.326) 3.046 4.304 ( -0.975 -0.646 0.551) 1.293 4.335 ( -0.453 0.885 -1.843) 2.094 4.362 ( 1.203 0.900 -0.967) 1.787 4.404 ( 0.991 -1.680 -1.722) 2.602 4.477 ( 0.096 2.545 -0.607) 2.618 4.492 ( 2.254 0.343 -0.821) 2.424 4.549 ( 0.585 -3.732 1.081) 3.929 4.608 ( 0.389 2.502 -4.417) 5.092 4.626 ( -0.612 0.180 -1.545) 1.672 4.681 ( 1.387 1.280 -0.657) 1.999 4.706 ( 1.863 1.843 0.246) 2.632 4.732 ( 0.485 -0.628 -2.648) 2.764 4.761 ( 0.051 -1.313 2.945) 3.225 4.776 ( -1.289 3.335 -1.794) 4.000 4.830 ( -0.053 -1.248 -0.318) 1.289 4.847 ( 1.818 0.005 1.948) 2.665 4.904 ( -1.536 -2.467 -4.624) 5.461 4.925 ( -3.252 -0.112 0.546) 3.299 4.958 ( 0.273 -3.223 -2.473) 4.071 4.991 ( -2.098 1.373 1.900) 3.145 5.020 ( 1.304 0.288 -4.124) 4.335 5.058 ( 7.450 -1.343 0.370) 7.579 5.114 ( -3.676 -0.113 -1.655) 4.033 5.163 ( -1.406 2.331 1.226) 2.985 5.218 ( -0.159 -1.259 -3.789) 3.996 5.307 ( -3.139 -0.621 2.521) 4.073 5.317 ( 0.045 -1.478 2.792) 3.160 5.360 ( 5.148 -0.975 2.770) 5.927 5.369 ( -1.387 -0.424 -2.647) 3.018 5.389 ( -0.792 3.067 -3.546) 4.754 5.426 ( 1.397 -5.736 -0.355) 5.914 5.455 ( 0.049 -2.283 -0.236) 2.296 5.523 ( -0.177 -0.353 1.166) 1.231 5.553 ( -0.759 -3.778 0.111) 3.855 5.631 ( -1.723 -2.913 1.440) 3.678 5.644 ( 3.319 -2.142 -4.163) 5.739 5.707 ( 2.309 -6.347 0.101) 6.755 5.767 ( 0.264 -0.267 0.090) 0.387 5.818 ( -3.436 -2.177 -2.853) 4.969 5.838 ( -2.095 -0.198 -0.385) 2.139 5.879 ( -0.207 2.818 -2.000) 3.462 5.929 ( -0.346 5.856 -2.140) 6.244 5.964 ( 0.209 2.493 2.680) 3.667 6.020 ( 0.362 0.704 4.732) 4.798 6.045 ( 1.610 -1.933 3.061) 3.962 6.125 ( -2.288 -3.212 1.842) 4.353 6.217 ( -4.816 -2.717 5.242) 7.619 6.248 ( -2.253 -2.717 -1.517) 3.842 6.276 ( -0.692 5.132 -2.415) 5.714 6.313 ( 0.980 2.517 0.445) 2.737 6.332 ( 1.236 0.117 1.372) 1.850 6.418 ( 1.130 -5.152 3.794) 6.497 6.439 ( 2.975 -0.072 -0.416) 3.004 6.502 ( -1.037 -1.362 0.545) 1.797 6.608 ( 0.731 -1.931 -4.297) 4.768 6.626 ( -0.073 -0.904 -2.192) 2.372 6.706 ( -2.624 -1.056 -0.252) 2.840 6.751 ( 0.905 0.174 -1.199) 1.513 6.761 ( 0.801 -1.926 -0.888) 2.267 6.796 ( 0.044 -0.083 -0.198) 0.219 6.861 ( 2.228 -3.751 -2.822) 5.196 6.888 ( -0.258 -0.625 -3.491) 3.556 6.916 ( -1.010 -3.503 -3.079) 4.772 6.977 ( 0.712 -0.209 -1.426) 1.607 6.996 ( -0.243 0.432 -1.512) 1.591 7.045 ( 3.086 1.405 -0.821) 3.489 7.136 ( 0.294 -0.134 -1.370) 1.407 7.209 ( 1.419 -0.698 -3.538) 3.875 7.251 ( -2.385 1.409 0.367) 2.794 7.352 ( -0.937 -2.193 1.215) 2.676 7.454 ( 1.477 3.511 1.016) 3.942 7.503 ( -0.374 2.144 -2.737) 3.497 7.543 ( 0.120 -0.807 -0.035) 0.817 7.601 ( -0.646 1.473 1.500) 2.200 7.611 ( -1.297 -1.787 -1.853) 2.883 7.636 ( 0.071 -0.655 1.449) 1.592 7.651 ( 1.993 -0.085 0.752) 2.132 7.718 ( 0.526 -0.300 -0.805) 1.007 7.769 ( 1.274 2.080 1.337) 2.782 7.787 ( -2.396 0.737 -0.252) 2.520 7.889 ( -1.021 1.309 0.989) 1.932 7.939 ( -0.207 -0.108 5.278) 5.283 7.945 ( 0.129 -0.729 3.508) 3.586 7.992 ( -2.941 -1.413 0.637) 3.325 8.089 ( -0.125 0.173 3.684) 3.690 8.112 ( 0.068 -0.163 4.763) 4.767 8.279 ( 0.888 1.222 -0.116) 1.515 8.290 ( 3.812 0.341 0.220) 3.833 8.318 ( -0.299 5.214 0.492) 5.245 8.425 ( 0.660 1.483 3.706) 4.045 8.490 ( -2.063 3.560 1.399) 4.346 8.504 ( -1.029 3.385 -0.036) 3.538 8.537 ( -0.527 1.240 2.369) 2.725 8.580 ( -0.247 3.136 0.665) 3.215 8.596 ( -0.859 3.242 2.925) 4.450 8.663 ( 4.114 3.766 -0.375) 5.590 8.739 ( 0.103 1.009 -5.502) 5.594 8.787 ( -0.989 2.144 -5.190) 5.702 8.854 ( -0.908 0.521 -1.235) 1.620 8.887 ( 0.255 -0.603 -2.350) 2.440 8.995 ( -0.055 0.533 2.358) 2.418 9.088 ( 0.181 -1.083 -3.395) 3.568 9.229 ( -0.937 1.852 1.521) 2.573 9.267 ( -0.816 0.675 -0.602) 1.218 9.305 ( 1.124 0.803 2.532) 2.884 9.323 ( -1.145 2.182 1.015) 2.665 9.377 ( -0.177 -0.736 2.932) 3.028 9.397 ( 1.433 0.490 2.813) 3.195 9.459 ( 2.293 -2.538 2.524) 4.251 9.523 ( -1.966 -3.382 -1.241) 4.104 9.887 ( -0.188 1.768 1.306) 2.206 9.924 ( 0.044 1.664 1.927) 2.547 9.953 ( 0.039 -1.533 0.243) 1.553 9.997 ( -0.047 -2.249 1.354) 2.626 10.376 ( 0.225 0.142 2.425) 2.439 10.413 ( -0.249 0.714 1.198) 1.417 10.488 ( 0.095 -1.007 -0.383) 1.081 10.521 ( 0.087 -4.295 -0.929) 4.395 10.797 ( 0.697 0.419 -0.330) 0.878 10.830 ( -0.068 -0.520 1.487) 1.577 11.015 ( 0.567 4.366 -2.756) 5.195 11.101 ( -1.194 -0.148 -2.930) 3.168 12.243 ( 0.041 5.535 4.524) 7.148 12.290 ( -0.237 4.218 2.910) 5.130 12.638 ( 0.211 -0.451 -3.580) 3.614 12.730 ( 0.134 -2.633 -5.373) 5.985 13.511 ( 0.067 5.245 1.788) 5.542 13.534 ( 0.074 3.980 1.654) 4.310 13.642 ( -0.265 2.621 -1.107) 2.858 13.705 ( 0.362 -0.067 -1.923) 1.958 14.312 ( 0.143 0.205 -0.036) 0.252 14.366 ( 0.012 -2.176 -1.215) 2.492 14.863 ( 0.212 3.445 2.952) 4.542 14.947 ( 0.175 -0.244 2.835) 2.851 14.986 ( -0.816 1.755 0.508) 2.001 15.078 ( 1.081 -2.528 -0.689) 2.835 15.103 ( 0.518 2.762 1.633) 3.250 15.185 ( -1.394 -0.282 0.628) 1.554 15.411 ( -0.672 3.373 -5.243) 6.271 15.478 ( -0.582 0.952 -4.862) 4.989 15.609 ( 1.431 -0.486 0.561) 1.612 15.715 ( 2.401 -3.056 -0.761) 3.960 15.814 ( -1.398 0.076 0.009) 1.400 15.893 ( -2.129 1.027 -0.192) 2.372 15.930 ( 0.706 -1.189 1.968) 2.406 16.034 ( 0.232 -7.042 0.993) 7.115 16.453 ( 0.254 0.385 -1.800) 1.858 16.489 ( -0.150 -1.115 -2.395) 2.647 16.565 ( 0.037 1.008 2.039) 2.275 16.617 ( 0.023 -1.402 1.304) 1.914 ======================= Grid point 39 (23/40) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 0.084 -6.811 3.536) 7.674 1.474 ( 0.084 6.811 3.536) 7.674 1.535 ( -0.706 -8.860 3.420) 9.523 1.535 ( -0.706 8.860 3.420) 9.523 1.654 ( 0.187 -2.624 -0.968) 2.803 1.654 ( 0.187 2.624 -0.968) 2.803 1.754 ( 0.146 -3.157 6.068) 6.842 1.754 ( 0.146 3.157 6.068) 6.842 1.801 ( 1.177 -3.174 -0.707) 3.458 1.801 ( 1.177 3.174 -0.707) 3.458 1.865 ( 0.322 -2.304 0.263) 2.341 1.865 ( 0.322 2.304 0.263) 2.341 2.004 ( 0.026 -2.683 0.226) 2.693 2.004 ( 0.026 2.683 0.226) 2.693 2.109 ( 0.523 -1.251 2.422) 2.776 2.109 ( 0.523 1.251 2.422) 2.776 2.220 ( -3.770 -4.220 -0.162) 5.661 2.220 ( -3.770 4.220 -0.162) 5.661 2.269 ( 0.669 -2.826 -0.714) 2.991 2.269 ( 0.669 2.826 -0.714) 2.991 2.335 ( 1.579 -1.356 0.415) 2.122 2.335 ( 1.579 1.356 0.415) 2.122 2.429 ( -0.199 -2.455 -0.558) 2.525 2.429 ( -0.199 2.455 -0.558) 2.525 2.531 ( -0.279 -3.577 0.625) 3.642 2.531 ( -0.279 3.577 0.625) 3.642 2.615 ( -0.205 -0.887 0.073) 0.913 2.615 ( -0.205 0.887 0.073) 0.913 2.852 ( 0.120 -4.078 0.241) 4.087 2.852 ( 0.120 4.078 0.241) 4.087 3.013 ( 0.318 -2.263 1.869) 2.952 3.013 ( 0.318 2.263 1.868) 2.952 3.113 ( -0.499 -1.079 2.218) 2.516 3.113 ( -0.499 1.079 2.218) 2.516 3.239 ( 0.505 -0.735 2.378) 2.540 3.239 ( 0.505 0.735 2.378) 2.540 3.261 ( 1.516 -2.736 -1.684) 3.552 3.261 ( 1.516 2.736 -1.684) 3.552 3.396 ( -4.253 -4.310 -1.460) 6.229 3.396 ( -4.253 4.310 -1.460) 6.229 3.576 ( 3.175 -2.288 0.595) 3.959 3.576 ( 3.175 2.288 0.595) 3.959 3.719 ( 1.087 -1.987 0.432) 2.306 3.719 ( 1.087 1.987 0.432) 2.306 3.747 ( 0.313 -2.327 -0.972) 2.541 3.747 ( 0.313 2.327 -0.972) 2.541 3.863 ( 0.082 -2.555 -3.302) 4.176 3.863 ( 0.082 2.555 -3.302) 4.176 4.028 ( -3.130 -1.652 0.828) 3.635 4.028 ( -3.130 1.652 0.828) 3.635 4.163 ( 0.283 -1.875 -0.076) 1.897 4.163 ( 0.283 1.875 -0.076) 1.897 4.269 ( 1.354 -2.751 1.925) 3.620 4.269 ( 1.354 2.751 1.925) 3.620 4.323 ( 0.365 -2.241 -0.604) 2.350 4.323 ( 0.365 2.241 -0.604) 2.350 4.376 ( 0.832 -1.554 -4.801) 5.115 4.376 ( 0.832 1.554 -4.801) 5.115 4.517 ( 0.102 -2.138 1.577) 2.659 4.517 ( 0.102 2.138 1.577) 2.659 4.609 ( -2.599 -3.161 -4.610) 6.164 4.609 ( -2.599 3.161 -4.610) 6.164 4.640 ( 0.833 -1.900 -3.218) 3.829 4.640 ( 0.833 1.900 -3.218) 3.829 4.726 ( -2.132 -1.526 -0.433) 2.657 4.726 ( -2.132 1.526 -0.433) 2.657 4.762 ( 1.172 -1.966 -0.864) 2.447 4.762 ( 1.173 1.966 -0.864) 2.447 4.805 ( -1.163 -0.452 -1.655) 2.072 4.805 ( -1.163 0.452 -1.655) 2.072 4.900 ( 0.551 -3.975 3.001) 5.012 4.900 ( 0.551 3.975 3.001) 5.012 4.960 ( 1.437 -2.483 -0.749) 2.965 4.960 ( 1.437 2.483 -0.749) 2.965 5.087 ( -2.391 -3.378 0.163) 4.142 5.087 ( -2.391 3.378 0.163) 4.142 5.173 ( 0.601 -3.035 -1.195) 3.317 5.173 ( 0.601 3.035 -1.195) 3.317 5.225 ( 2.309 -3.169 -0.965) 4.038 5.225 ( 2.309 3.169 -0.965) 4.038 5.295 ( -0.111 -1.655 1.337) 2.130 5.295 ( -0.111 1.655 1.337) 2.130 5.409 ( -2.136 -2.706 -1.487) 3.754 5.409 ( -2.136 2.706 -1.487) 3.754 5.459 ( -1.171 -3.753 -0.355) 3.947 5.459 ( -1.171 3.753 -0.355) 3.947 5.506 ( 0.681 -2.025 0.746) 2.263 5.506 ( 0.681 2.025 0.746) 2.263 5.633 ( 6.122 -4.062 -1.209) 7.446 5.633 ( 6.122 4.062 -1.209) 7.446 5.721 ( 1.445 -2.883 0.704) 3.301 5.721 ( 1.445 2.883 0.704) 3.301 5.806 ( -2.217 -2.655 -1.415) 3.737 5.806 ( -2.217 2.655 -1.415) 3.737 5.836 ( -0.624 -1.445 -2.007) 2.550 5.836 ( -0.624 1.445 -2.007) 2.550 6.005 ( -1.839 -1.763 5.062) 5.667 6.005 ( -1.839 1.763 5.062) 5.667 6.080 ( -0.784 -2.767 3.240) 4.332 6.080 ( -0.784 2.767 3.240) 4.332 6.160 ( 0.802 -3.220 -0.057) 3.319 6.160 ( 0.802 3.220 -0.057) 3.319 6.287 ( -1.913 -1.999 -0.181) 2.772 6.287 ( -1.913 1.999 -0.181) 2.772 6.393 ( -1.774 -4.943 -1.114) 5.369 6.393 ( -1.774 4.943 -1.114) 5.369 6.507 ( 2.099 -2.421 -1.795) 3.673 6.507 ( 2.099 2.421 -1.795) 3.673 6.606 ( 2.141 -2.159 -2.937) 4.227 6.606 ( 2.141 2.159 -2.937) 4.227 6.703 ( -0.368 -6.215 -0.125) 6.227 6.703 ( -0.368 6.215 -0.125) 6.227 6.751 ( -1.174 -2.016 -1.445) 2.744 6.751 ( -1.174 2.016 -1.445) 2.744 6.878 ( 2.548 -2.928 0.230) 3.888 6.878 ( 2.548 2.928 0.230) 3.888 6.923 ( -1.092 -1.617 -2.090) 2.859 6.923 ( -1.092 1.617 -2.090) 2.859 7.065 ( -1.497 -1.311 -2.492) 3.189 7.065 ( -1.497 1.311 -2.492) 3.189 7.153 ( -1.288 -2.238 -3.916) 4.691 7.153 ( -1.288 2.238 -3.916) 4.691 7.307 ( 1.992 -1.860 1.414) 3.070 7.307 ( 1.992 1.860 1.414) 3.070 7.511 ( 0.815 -1.318 2.349) 2.814 7.511 ( 0.815 1.318 2.349) 2.814 7.574 ( 0.658 -1.560 -1.840) 2.500 7.574 ( 0.658 1.560 -1.840) 2.500 7.628 ( -0.622 -2.324 0.240) 2.418 7.628 ( -0.622 2.324 0.240) 2.418 7.681 ( -0.563 -2.789 -0.041) 2.845 7.681 ( -0.563 2.789 -0.041) 2.845 7.799 ( 1.168 -0.502 1.208) 1.753 7.799 ( 1.168 0.502 1.208) 1.753 7.877 ( -1.594 -2.189 2.802) 3.897 7.877 ( -1.594 2.189 2.802) 3.897 7.952 ( 0.867 -0.225 4.455) 4.544 7.952 ( 0.867 0.225 4.455) 4.544 8.094 ( -0.562 -0.764 3.167) 3.306 8.094 ( -0.562 0.764 3.167) 3.306 8.329 ( -2.074 -1.959 1.794) 3.370 8.329 ( -2.074 1.959 1.794) 3.370 8.387 ( 0.549 -0.780 2.160) 2.361 8.387 ( 0.549 0.780 2.160) 2.361 8.537 ( 1.258 -0.611 0.635) 1.536 8.537 ( 1.258 0.611 0.635) 1.536 8.572 ( -0.006 -1.941 2.142) 2.890 8.572 ( -0.006 1.941 2.142) 2.890 8.666 ( -0.099 -5.252 -4.128) 6.681 8.666 ( -0.099 5.252 -4.128) 6.681 8.813 ( 0.733 -1.785 -2.784) 3.388 8.813 ( 0.733 1.785 -2.784) 3.388 8.866 ( -0.710 -2.048 -2.376) 3.216 8.866 ( -0.710 2.048 -2.376) 3.216 9.033 ( 0.084 -3.188 0.995) 3.340 9.033 ( 0.084 3.188 0.995) 3.340 9.236 ( 0.187 -2.249 2.449) 3.330 9.236 ( 0.187 2.249 2.449) 3.330 9.350 ( -0.170 -0.918 0.069) 0.936 9.350 ( -0.170 0.918 0.069) 0.936 9.385 ( -1.485 -3.115 -1.552) 3.784 9.385 ( -1.485 3.115 -1.552) 3.784 9.463 ( 1.412 -2.877 3.306) 4.604 9.463 ( 1.412 2.877 3.306) 4.604 9.909 ( -0.141 -1.624 1.031) 1.929 9.909 ( -0.141 1.624 1.031) 1.929 9.968 ( 0.192 -1.079 1.737) 2.054 9.968 ( 0.192 1.079 1.737) 2.054 10.411 ( -0.130 -2.623 0.596) 2.693 10.411 ( -0.130 2.623 0.596) 2.693 10.455 ( 0.043 -1.334 0.250) 1.358 10.455 ( 0.043 1.334 0.250) 1.358 10.827 ( -0.060 -0.958 1.022) 1.402 10.827 ( -0.060 0.958 1.022) 1.402 11.075 ( 0.065 -0.344 -2.718) 2.740 11.075 ( 0.065 0.344 -2.718) 2.740 12.324 ( 0.010 -1.593 2.724) 3.155 12.324 ( 0.010 1.593 2.724) 3.155 12.663 ( 0.017 -2.743 -4.166) 4.989 12.663 ( 0.017 2.743 -4.166) 4.989 13.576 ( 0.011 -0.513 1.017) 1.139 13.576 ( 0.011 0.513 1.017) 1.139 13.685 ( -0.004 -1.789 -1.043) 2.071 13.685 ( -0.004 1.789 -1.043) 2.071 14.332 ( 0.118 -1.452 -0.641) 1.591 14.332 ( 0.118 1.452 -0.641) 1.591 14.900 ( -0.868 -0.969 3.046) 3.312 14.900 ( -0.868 0.969 3.046) 3.312 15.043 ( 0.322 -2.193 0.124) 2.220 15.043 ( 0.322 2.193 0.124) 2.220 15.166 ( 0.774 -1.590 0.799) 1.941 15.166 ( 0.774 1.590 0.799) 1.941 15.446 ( -0.559 -1.774 -3.932) 4.350 15.446 ( -0.559 1.774 -3.932) 4.350 15.675 ( 0.096 -2.924 -0.811) 3.036 15.675 ( 0.096 2.924 -0.811) 3.036 15.853 ( 0.672 -3.909 -0.203) 3.972 15.853 ( 0.672 3.909 -0.203) 3.972 15.930 ( -0.516 -2.071 1.008) 2.360 15.930 ( -0.516 2.071 1.008) 2.360 16.468 ( -0.028 -0.994 -2.223) 2.436 16.468 ( -0.028 0.994 -2.223) 2.436 16.589 ( -0.004 -1.231 1.972) 2.324 16.589 ( -0.004 1.231 1.972) 2.324 ======================= Grid point 41 (24/40) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 0.742 -5.749 2.472) 6.302 1.488 ( 0.742 5.749 2.472) 6.302 1.541 ( 1.578 -8.897 3.489) 9.686 1.541 ( 1.578 8.897 3.489) 9.686 1.647 ( -1.303 -3.228 0.664) 3.544 1.647 ( -1.303 3.228 0.664) 3.544 1.702 ( -2.769 -3.672 5.046) 6.827 1.702 ( -2.769 3.672 5.046) 6.827 1.806 ( -0.466 -2.480 -2.013) 3.228 1.806 ( -0.466 2.480 -2.013) 3.228 1.910 ( 1.629 -2.194 1.832) 3.290 1.910 ( 1.629 2.194 1.832) 3.290 2.032 ( 1.983 -0.626 0.875) 2.256 2.032 ( 1.983 0.626 0.875) 2.256 2.118 ( -1.045 -1.918 -0.855) 2.346 2.118 ( -1.046 1.918 -0.855) 2.346 2.156 ( -0.165 -4.967 1.019) 5.073 2.156 ( -0.165 4.967 1.019) 5.073 2.280 ( 0.833 -1.743 0.959) 2.157 2.280 ( 0.833 1.743 0.959) 2.157 2.366 ( 0.442 -1.543 0.482) 1.676 2.366 ( 0.442 1.543 0.482) 1.676 2.414 ( -0.831 -1.078 -0.890) 1.626 2.414 ( -0.831 1.078 -0.890) 1.626 2.521 ( -0.338 -3.876 0.843) 3.981 2.521 ( -0.338 3.876 0.843) 3.981 2.609 ( -0.158 -0.819 0.227) 0.864 2.609 ( -0.158 0.819 0.227) 0.864 2.870 ( 1.162 -3.492 1.428) 3.947 2.870 ( 1.162 3.492 1.428) 3.947 3.021 ( -0.180 -2.557 0.992) 2.748 3.021 ( -0.180 2.557 0.992) 2.748 3.094 ( -0.493 -0.792 1.402) 1.684 3.094 ( -0.493 0.792 1.402) 1.684 3.228 ( -0.923 -2.893 -0.502) 3.078 3.228 ( -0.923 2.893 -0.502) 3.078 3.281 ( -1.157 -2.301 1.083) 2.794 3.281 ( -1.157 2.301 1.083) 2.794 3.371 ( 3.129 -2.540 -2.182) 4.582 3.371 ( 3.129 2.540 -2.182) 4.582 3.590 ( -2.284 -1.920 2.263) 3.745 3.590 ( -2.284 1.920 2.263) 3.745 3.704 ( -1.404 -2.763 -0.344) 3.118 3.704 ( -1.404 2.763 -0.344) 3.118 3.781 ( 1.511 -6.675 -0.320) 6.851 3.781 ( 1.511 6.675 -0.319) 6.851 3.876 ( 0.292 -1.513 -1.989) 2.516 3.876 ( 0.292 1.513 -1.989) 2.516 3.972 ( -0.038 -0.410 1.131) 1.203 3.972 ( -0.038 0.410 1.131) 1.203 4.193 ( 1.159 -2.756 -3.897) 4.912 4.193 ( 1.159 2.756 -3.897) 4.912 4.277 ( -0.338 -2.524 1.877) 3.163 4.277 ( -0.338 2.524 1.877) 3.163 4.315 ( -0.627 -2.205 -0.500) 2.347 4.315 ( -0.627 2.205 -0.500) 2.347 4.392 ( 0.297 -1.281 -2.445) 2.776 4.392 ( 0.297 1.281 -2.445) 2.776 4.508 ( -1.104 -1.473 -0.121) 1.845 4.508 ( -1.104 1.473 -0.121) 1.845 4.555 ( -0.958 -4.407 -4.208) 6.168 4.555 ( -0.958 4.407 -4.208) 6.168 4.639 ( -0.152 -1.808 -2.811) 3.346 4.639 ( -0.152 1.809 -2.811) 3.346 4.725 ( 0.922 -0.633 0.347) 1.171 4.725 ( 0.922 0.633 0.347) 1.171 4.762 ( 0.532 -2.946 0.330) 3.012 4.762 ( 0.532 2.946 0.330) 3.012 4.856 ( 4.430 -0.907 -0.277) 4.530 4.856 ( 4.430 0.907 -0.277) 4.530 4.893 ( -1.360 -3.523 -2.719) 4.653 4.893 ( -1.360 3.523 -2.719) 4.653 4.981 ( -1.429 -3.731 0.464) 4.022 4.981 ( -1.429 3.731 0.464) 4.022 5.033 ( -0.893 -3.531 -1.907) 4.112 5.033 ( -0.893 3.531 -1.907) 4.112 5.168 ( 0.195 -3.106 -0.877) 3.233 5.168 ( 0.195 3.106 -0.877) 3.233 5.246 ( -0.422 -4.084 2.107) 4.614 5.246 ( -0.422 4.084 2.107) 4.614 5.287 ( -1.514 -3.522 1.030) 3.970 5.287 ( -1.514 3.522 1.030) 3.970 5.393 ( 0.954 -0.978 1.840) 2.291 5.393 ( 0.953 0.978 1.840) 2.291 5.433 ( -0.985 -2.068 -0.989) 2.494 5.433 ( -0.985 2.068 -0.989) 2.494 5.503 ( -0.873 -3.979 1.295) 4.274 5.503 ( -0.873 3.979 1.295) 4.274 5.626 ( -4.148 -6.600 -2.755) 8.268 5.626 ( -4.148 6.600 -2.755) 8.268 5.732 ( -0.955 -2.557 -2.028) 3.400 5.732 ( -0.955 2.557 -2.028) 3.400 5.846 ( 5.675 -2.352 -2.789) 6.746 5.846 ( 5.675 2.352 -2.789) 6.746 5.910 ( 3.275 -2.640 0.710) 4.266 5.910 ( 3.275 2.640 0.710) 4.266 6.004 ( 2.324 -5.232 3.956) 6.959 6.004 ( 2.324 5.232 3.956) 6.959 6.047 ( -2.393 -0.636 3.256) 4.090 6.047 ( -2.393 0.636 3.256) 4.090 6.198 ( 1.087 -1.877 0.950) 2.368 6.198 ( 1.087 1.877 0.950) 2.368 6.258 ( 1.781 -1.843 0.073) 2.564 6.258 ( 1.781 1.843 0.073) 2.564 6.365 ( -1.720 -2.280 0.702) 2.941 6.365 ( -1.720 2.280 0.702) 2.941 6.509 ( -0.814 -2.723 -5.483) 6.176 6.509 ( -0.814 2.723 -5.483) 6.176 6.651 ( 1.218 -0.867 -1.778) 2.323 6.651 ( 1.218 0.867 -1.778) 2.323 6.699 ( -0.038 -7.210 -0.405) 7.221 6.699 ( -0.038 7.210 -0.405) 7.221 6.742 ( -0.993 -1.497 0.723) 1.936 6.742 ( -0.993 1.497 0.723) 1.936 6.863 ( -1.569 -3.843 -1.549) 4.431 6.863 ( -1.569 3.843 -1.549) 4.431 6.914 ( -0.359 -0.763 -0.145) 0.856 6.914 ( -0.359 0.763 -0.145) 0.856 7.025 ( -1.174 -1.275 -5.186) 5.467 7.025 ( -1.174 1.275 -5.186) 5.467 7.161 ( 1.810 -1.543 -2.342) 3.338 7.161 ( 1.810 1.543 -2.342) 3.338 7.318 ( -1.177 -1.511 0.910) 2.121 7.318 ( -1.177 1.511 0.910) 2.121 7.510 ( -0.784 -1.591 3.127) 3.595 7.510 ( -0.784 1.591 3.127) 3.595 7.580 ( -0.348 -1.790 -2.290) 2.928 7.580 ( -0.348 1.790 -2.290) 2.928 7.624 ( 0.155 -1.322 -0.460) 1.409 7.624 ( 0.155 1.322 -0.460) 1.409 7.666 ( -0.005 -2.679 0.861) 2.814 7.666 ( -0.005 2.679 0.861) 2.814 7.805 ( -0.601 -1.607 1.494) 2.275 7.805 ( -0.601 1.607 1.494) 2.275 7.890 ( 1.774 -1.390 1.222) 2.564 7.890 ( 1.774 1.390 1.222) 2.564 7.981 ( 1.273 -0.377 4.897) 5.074 7.981 ( 1.273 0.377 4.897) 5.074 8.090 ( 0.392 -0.591 4.605) 4.660 8.090 ( 0.392 0.591 4.605) 4.660 8.271 ( -1.916 -1.847 0.231) 2.671 8.271 ( -1.916 1.847 0.231) 2.671 8.404 ( 0.487 -1.960 2.817) 3.466 8.404 ( 0.487 1.960 2.817) 3.466 8.560 ( 1.265 -1.821 0.086) 2.219 8.560 ( 1.265 1.821 0.085) 2.219 8.587 ( 0.099 -1.447 1.618) 2.173 8.587 ( 0.099 1.447 1.618) 2.173 8.653 ( -0.893 -3.650 -1.886) 4.204 8.653 ( -0.893 3.650 -1.886) 4.204 8.806 ( -0.671 -2.892 -2.492) 3.876 8.806 ( -0.671 2.892 -2.492) 3.876 8.865 ( 0.402 -1.695 -4.339) 4.675 8.865 ( 0.402 1.695 -4.339) 4.675 9.023 ( -0.708 -2.153 1.167) 2.549 9.023 ( -0.708 2.153 1.167) 2.549 9.259 ( 1.237 -2.708 2.827) 4.105 9.259 ( 1.237 2.708 2.827) 4.105 9.343 ( -0.220 -1.298 0.110) 1.321 9.343 ( -0.220 1.298 0.110) 1.321 9.376 ( 0.703 -1.897 -0.094) 2.025 9.376 ( 0.703 1.897 -0.094) 2.025 9.468 ( -0.906 -4.186 1.696) 4.607 9.468 ( -0.906 4.186 1.696) 4.607 9.908 ( 0.037 -1.467 0.979) 1.764 9.908 ( 0.037 1.467 0.979) 1.764 9.968 ( -0.153 -1.250 1.765) 2.168 9.968 ( -0.153 1.250 1.765) 2.168 10.410 ( 0.027 -2.888 0.702) 2.972 10.410 ( 0.027 2.888 0.702) 2.972 10.456 ( 0.051 -1.449 0.203) 1.464 10.456 ( 0.051 1.449 0.203) 1.464 10.817 ( -0.560 -1.365 0.887) 1.722 10.817 ( -0.560 1.365 0.887) 1.722 11.084 ( 0.505 -1.712 -2.618) 3.169 11.084 ( 0.505 1.712 -2.618) 3.169 12.324 ( -0.038 -1.633 2.756) 3.204 12.324 ( -0.038 1.633 2.756) 3.204 12.663 ( 0.009 -2.865 -4.188) 5.074 12.663 ( 0.009 2.865 -4.188) 5.074 13.575 ( -0.051 -0.504 1.068) 1.182 13.575 ( -0.051 0.504 1.068) 1.182 13.686 ( 0.087 -1.660 -1.066) 1.975 13.686 ( 0.087 1.660 -1.066) 1.975 14.329 ( -0.317 -1.418 -0.556) 1.556 14.329 ( -0.317 1.418 -0.556) 1.556 14.898 ( 0.695 -0.983 2.242) 2.544 14.898 ( 0.695 0.983 2.242) 2.544 15.033 ( -0.912 -1.480 0.632) 1.849 15.033 ( -0.912 1.480 0.632) 1.849 15.181 ( 0.116 -2.031 1.211) 2.368 15.181 ( 0.116 2.031 1.211) 2.368 15.457 ( 1.532 -1.934 -4.155) 4.832 15.457 ( 1.532 1.934 -4.155) 4.832 15.640 ( -2.325 -2.921 -0.982) 3.860 15.640 ( -2.325 2.921 -0.982) 3.860 15.876 ( 0.545 -4.677 0.518) 4.737 15.876 ( 0.545 4.677 0.518) 4.737 15.928 ( 0.562 -1.443 0.522) 1.634 15.928 ( 0.562 1.443 0.522) 1.634 16.467 ( -0.015 -1.100 -2.299) 2.549 16.467 ( -0.015 1.100 -2.299) 2.549 16.589 ( -0.014 -1.253 1.997) 2.358 16.589 ( -0.014 1.253 1.997) 2.358 ======================= Grid point 43 (25/40) ======================= q-point: (-0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -0.842 -3.521 2.422) 4.356 1.484 ( -0.842 3.521 2.422) 4.356 1.562 ( -1.401 -7.244 4.582) 8.685 1.562 ( -1.401 7.244 4.582) 8.685 1.636 ( 1.800 -2.310 0.437) 2.961 1.636 ( 1.800 2.310 0.437) 2.961 1.693 ( 1.968 -2.866 3.748) 5.112 1.693 ( 1.968 2.866 3.748) 5.112 1.802 ( -0.035 -4.955 -1.281) 5.118 1.802 ( -0.035 4.955 -1.281) 5.118 1.897 ( -2.289 -1.751 1.122) 3.093 1.897 ( -2.289 1.751 1.122) 3.093 2.028 ( -1.871 -2.821 -0.031) 3.385 2.028 ( -1.871 2.821 -0.031) 3.385 2.104 ( 0.150 -1.298 1.178) 1.759 2.104 ( 0.150 1.298 1.178) 1.759 2.207 ( 3.585 -1.556 0.256) 3.916 2.207 ( 3.585 1.556 0.256) 3.916 2.288 ( -0.899 -1.532 1.798) 2.527 2.288 ( -0.899 1.532 1.798) 2.527 2.336 ( -1.858 -1.827 -0.400) 2.636 2.336 ( -1.858 1.827 -0.400) 2.636 2.422 ( 0.833 -2.214 -0.965) 2.555 2.422 ( 0.833 2.214 -0.965) 2.555 2.525 ( 0.611 -3.854 1.097) 4.053 2.525 ( 0.611 3.854 1.097) 4.053 2.612 ( 0.364 -0.820 0.186) 0.916 2.612 ( 0.364 0.820 0.186) 0.916 2.870 ( -1.336 -5.104 1.252) 5.422 2.870 ( -1.336 5.104 1.252) 5.423 3.007 ( -0.041 -2.972 0.603) 3.032 3.007 ( -0.041 2.972 0.603) 3.032 3.108 ( 0.883 -1.205 2.101) 2.578 3.108 ( 0.883 1.205 2.101) 2.578 3.217 ( 0.318 -3.947 0.060) 3.960 3.217 ( 0.318 3.947 0.060) 3.960 3.266 ( -0.645 -1.145 0.842) 1.561 3.266 ( -0.645 1.145 0.842) 1.561 3.437 ( 1.791 -3.639 -3.109) 5.110 3.437 ( 1.791 3.639 -3.109) 5.110 3.538 ( -1.182 -3.693 1.601) 4.195 3.538 ( -1.182 3.693 1.601) 4.195 3.687 ( 0.409 -4.581 -0.002) 4.599 3.687 ( 0.409 4.581 -0.002) 4.599 3.774 ( -1.871 -5.948 -0.243) 6.240 3.774 ( -1.871 5.948 -0.243) 6.240 3.864 ( -0.289 -3.919 -0.163) 3.933 3.864 ( -0.289 3.919 -0.163) 3.933 4.032 ( 3.130 -3.197 -0.586) 4.513 4.032 ( 3.130 3.197 -0.586) 4.513 4.185 ( -1.210 -2.818 -3.560) 4.699 4.185 ( -1.210 2.818 -3.560) 4.699 4.254 ( -1.427 -3.194 2.080) 4.070 4.254 ( -1.427 3.194 2.080) 4.070 4.312 ( 0.458 -2.302 -0.503) 2.401 4.312 ( 0.458 2.302 -0.503) 2.401 4.380 ( -1.009 -1.085 -2.884) 3.243 4.380 ( -1.009 1.085 -2.884) 3.243 4.506 ( 0.701 -1.072 -0.082) 1.283 4.506 ( 0.701 1.072 -0.082) 1.283 4.585 ( 3.260 -4.679 -2.994) 6.441 4.585 ( 3.260 4.680 -2.994) 6.441 4.643 ( -0.050 -1.823 -2.026) 2.726 4.643 ( -0.050 1.823 -2.026) 2.726 4.741 ( 0.678 -2.058 -1.756) 2.789 4.741 ( 0.678 2.058 -1.756) 2.789 4.778 ( -0.625 -2.361 0.127) 2.446 4.778 ( -0.625 2.361 0.127) 2.446 4.843 ( -2.217 -2.150 -3.381) 4.579 4.843 ( -2.217 2.150 -3.382) 4.579 4.890 ( -0.638 -1.434 0.934) 1.826 4.890 ( -0.638 1.434 0.934) 1.826 4.968 ( -1.671 -2.390 -0.243) 2.926 4.968 ( -1.671 2.390 -0.243) 2.926 5.040 ( 4.324 -0.112 -0.375) 4.342 5.040 ( 4.324 0.112 -0.375) 4.342 5.180 ( -0.116 -5.614 1.095) 5.721 5.180 ( -0.116 5.614 1.095) 5.721 5.226 ( -2.383 -4.741 0.053) 5.306 5.226 ( -2.383 4.741 0.053) 5.306 5.288 ( 1.669 -1.604 1.831) 2.952 5.288 ( 1.669 1.604 1.831) 2.952 5.406 ( 2.020 -2.757 -0.657) 3.480 5.406 ( 2.020 2.757 -0.657) 3.480 5.454 ( 1.149 -4.371 3.143) 5.505 5.454 ( 1.149 4.371 3.144) 5.505 5.503 ( 1.633 -0.936 0.182) 1.891 5.503 ( 1.633 0.936 0.182) 1.891 5.555 ( -2.147 -2.025 -4.515) 5.394 5.555 ( -2.147 2.025 -4.515) 5.394 5.715 ( -0.939 -3.983 -1.773) 4.459 5.715 ( -0.939 3.983 -1.773) 4.459 5.840 ( -2.870 -4.103 -3.601) 6.168 5.840 ( -2.870 4.103 -3.601) 6.168 5.925 ( -4.470 -3.044 -1.149) 5.529 5.925 ( -4.470 3.044 -1.149) 5.529 6.022 ( 2.400 -1.007 3.839) 4.638 6.022 ( 2.400 1.007 3.839) 4.638 6.075 ( 1.062 -4.482 6.144) 7.679 6.075 ( 1.062 4.482 6.144) 7.679 6.170 ( -1.857 -4.950 1.109) 5.402 6.170 ( -1.857 4.950 1.109) 5.402 6.317 ( -1.493 -1.273 1.093) 2.246 6.317 ( -1.493 1.273 1.093) 2.246 6.380 ( 6.213 -1.719 -1.292) 6.574 6.380 ( 6.213 1.719 -1.292) 6.574 6.477 ( -2.606 -2.685 -2.304) 4.394 6.477 ( -2.606 2.685 -2.304) 4.394 6.602 ( -2.213 -1.164 -2.704) 3.683 6.602 ( -2.213 1.164 -2.704) 3.683 6.711 ( -0.145 -3.933 -0.700) 3.998 6.711 ( -0.145 3.933 -0.700) 3.998 6.766 ( 2.300 -0.933 -0.196) 2.490 6.766 ( 2.300 0.933 -0.196) 2.490 6.836 ( -0.952 -3.210 -4.166) 5.345 6.836 ( -0.952 3.210 -4.166) 5.345 6.925 ( 0.976 -2.608 -0.268) 2.798 6.925 ( 0.976 2.608 -0.268) 2.798 7.040 ( 2.693 -1.292 -2.630) 3.980 7.040 ( 2.693 1.292 -2.630) 3.980 7.181 ( -0.483 -2.603 -2.949) 3.963 7.181 ( -0.483 2.603 -2.949) 3.963 7.291 ( -0.780 -2.964 1.060) 3.243 7.291 ( -0.780 2.964 1.060) 3.243 7.499 ( -0.050 -1.109 2.215) 2.478 7.499 ( -0.050 1.109 2.215) 2.478 7.569 ( -0.284 -1.938 -2.149) 2.907 7.569 ( -0.284 1.938 -2.149) 2.907 7.631 ( 0.398 -0.578 0.499) 0.861 7.631 ( 0.398 0.578 0.499) 0.861 7.678 ( 0.624 -3.167 0.719) 3.307 7.678 ( 0.624 3.167 0.719) 3.307 7.789 ( -0.504 -0.279 1.375) 1.491 7.789 ( -0.504 0.279 1.375) 1.491 7.919 ( 0.292 -1.473 5.218) 5.430 7.919 ( 0.292 1.473 5.218) 5.430 7.956 ( -2.717 -1.520 0.140) 3.116 7.956 ( -2.717 1.520 0.140) 3.116 8.101 ( 0.062 -0.784 4.724) 4.789 8.101 ( 0.062 0.784 4.724) 4.789 8.293 ( 3.467 -0.266 0.409) 3.501 8.293 ( 3.467 0.266 0.409) 3.501 8.407 ( -0.533 -3.095 4.024) 5.105 8.407 ( -0.533 3.095 4.024) 5.105 8.535 ( -1.932 -1.661 0.617) 2.622 8.535 ( -1.932 1.661 0.617) 2.622 8.601 ( -1.404 -2.879 0.459) 3.236 8.601 ( -1.404 2.879 0.459) 3.236 8.643 ( 1.668 -2.775 -1.442) 3.544 8.643 ( 1.668 2.775 -1.442) 3.544 8.801 ( 0.072 -3.073 -4.207) 5.210 8.801 ( 0.072 3.073 -4.207) 5.210 8.874 ( 0.257 -1.653 -3.110) 3.531 8.874 ( 0.257 1.653 -3.110) 3.531 9.021 ( 0.608 -3.001 1.130) 3.263 9.021 ( 0.608 3.001 1.130) 3.263 9.255 ( -1.435 -1.042 2.416) 2.997 9.255 ( -1.435 1.042 2.416) 2.997 9.346 ( 0.390 -1.517 0.025) 1.567 9.346 ( 0.390 1.517 0.025) 1.567 9.406 ( 1.217 -1.747 1.079) 2.387 9.406 ( 1.217 1.747 1.079) 2.387 9.440 ( -0.991 -3.539 1.026) 3.815 9.440 ( -0.991 3.539 1.026) 3.815 9.910 ( 0.091 -1.129 0.964) 1.487 9.910 ( 0.091 1.129 0.964) 1.487 9.965 ( -0.064 -1.089 1.765) 2.075 9.965 ( -0.064 1.089 1.765) 2.075 10.412 ( 0.094 -2.815 0.703) 2.903 10.412 ( 0.094 2.815 0.703) 2.903 10.455 ( -0.097 -1.410 0.209) 1.429 10.455 ( -0.097 1.410 0.209) 1.429 10.817 ( 0.606 -0.954 0.942) 1.472 10.817 ( 0.606 0.954 0.942) 1.472 11.083 ( -0.532 -1.932 -2.660) 3.330 11.083 ( -0.532 1.932 -2.660) 3.330 12.324 ( -0.011 -1.483 2.742) 3.117 12.324 ( -0.011 1.483 2.742) 3.117 12.663 ( 0.033 -2.862 -4.179) 5.065 12.663 ( 0.033 2.862 -4.179) 5.065 13.575 ( 0.026 -0.538 1.061) 1.190 13.575 ( 0.026 0.538 1.061) 1.190 13.686 ( -0.068 -1.512 -1.064) 1.850 13.686 ( -0.068 1.512 -1.064) 1.850 14.327 ( 0.207 -1.388 -0.576) 1.517 14.327 ( 0.207 1.388 -0.576) 1.517 14.912 ( 0.136 -1.848 2.675) 3.254 14.912 ( 0.136 1.848 2.675) 3.254 15.026 ( 0.570 -2.273 0.419) 2.380 15.026 ( 0.570 2.273 0.419) 2.380 15.169 ( -0.891 -2.060 0.753) 2.367 15.169 ( -0.891 2.060 0.753) 2.367 15.467 ( -0.946 -1.820 -3.876) 4.385 15.467 ( -0.946 1.820 -3.876) 4.385 15.637 ( 2.261 -3.183 -1.004) 4.032 15.637 ( 2.261 3.183 -1.004) 4.032 15.865 ( -1.235 -3.930 0.506) 4.151 15.865 ( -1.235 3.930 0.506) 4.151 15.937 ( -0.029 -2.168 0.513) 2.228 15.937 ( -0.029 2.168 0.513) 2.228 16.468 ( 0.075 -0.932 -2.267) 2.452 16.468 ( 0.075 0.932 -2.267) 2.452 16.589 ( -0.010 -1.267 1.988) 2.358 16.589 ( -0.010 1.267 1.988) 2.358 ======================= Grid point 54 (26/40) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 5.445 0.000 21.253) 21.939 0.862 ( -5.188 0.000 21.020) 21.650 1.092 ( -10.032 0.000 4.330) 10.927 1.208 ( -3.545 0.000 -13.305) 13.770 1.249 ( 1.180 0.000 -9.877) 9.947 1.255 ( 6.683 0.000 -15.838) 17.190 1.327 ( -0.076 0.000 2.623) 2.625 1.375 ( -0.325 0.000 -1.593) 1.626 1.463 ( 3.345 0.000 17.996) 18.304 1.545 ( 7.358 0.000 6.425) 9.769 1.600 ( 9.497 0.000 17.723) 20.108 1.709 ( -8.468 0.000 -7.037) 11.010 1.752 ( -7.323 0.000 -5.721) 9.293 1.803 ( -3.272 0.000 -2.223) 3.955 1.852 ( 3.252 0.000 -2.815) 4.302 1.980 ( 0.036 0.000 -4.234) 4.234 2.018 ( 0.175 0.000 0.767) 0.787 2.070 ( 0.917 0.000 -8.127) 8.178 2.258 ( 5.987 0.000 5.908) 8.411 2.284 ( 1.473 0.000 0.482) 1.550 2.296 ( -8.295 0.000 6.374) 10.461 2.429 ( -0.713 0.000 -1.816) 1.951 2.452 ( 0.009 0.000 -0.996) 0.996 2.478 ( 0.203 0.000 -1.562) 1.575 2.537 ( -0.412 0.000 0.704) 0.815 2.549 ( 0.831 0.000 -0.146) 0.843 2.661 ( -1.359 0.000 1.070) 1.730 2.681 ( 1.983 0.000 -1.414) 2.436 2.943 ( -5.483 0.000 3.460) 6.483 2.994 ( 4.818 0.000 -1.279) 4.985 3.116 ( 3.669 0.000 3.970) 5.406 3.176 ( 1.115 0.000 -1.490) 1.861 3.192 ( 3.108 0.000 2.904) 4.254 3.233 ( -3.269 0.000 -0.225) 3.277 3.282 ( -3.324 0.000 2.180) 3.975 3.344 ( -2.859 0.000 -5.894) 6.551 3.484 ( 1.093 0.000 3.809) 3.962 3.553 ( 1.914 0.000 2.723) 3.328 3.574 ( -0.618 0.000 -5.511) 5.546 3.612 ( -0.633 0.000 -4.448) 4.493 3.672 ( 4.030 0.000 1.832) 4.427 3.711 ( -3.064 0.000 -2.488) 3.947 3.780 ( 3.858 0.000 5.410) 6.645 3.860 ( -3.328 0.000 2.232) 4.007 3.871 ( -4.287 0.000 -0.999) 4.402 3.904 ( 6.175 0.000 -0.173) 6.178 3.974 ( -3.580 0.000 -1.040) 3.728 4.006 ( 3.300 0.000 -4.011) 5.195 4.069 ( -0.412 0.000 -0.222) 0.468 4.080 ( 0.107 0.000 -1.377) 1.381 4.121 ( -2.368 0.000 -1.574) 2.844 4.146 ( -1.740 0.000 -4.986) 5.281 4.225 ( 0.317 0.000 -0.490) 0.584 4.232 ( -1.680 0.000 -3.221) 3.632 4.294 ( 0.275 0.000 7.650) 7.654 4.338 ( -0.864 0.000 2.920) 3.045 4.349 ( 0.839 0.000 -1.354) 1.593 4.376 ( -1.564 0.000 -3.767) 4.079 4.423 ( -1.280 0.000 1.426) 1.917 4.528 ( -1.264 0.000 -8.817) 8.907 4.576 ( 4.920 0.000 3.811) 6.224 4.628 ( 0.573 0.000 4.035) 4.076 4.631 ( -2.727 0.000 -0.316) 2.745 4.672 ( 5.754 0.000 3.001) 6.489 4.677 ( 1.783 0.000 3.700) 4.107 4.720 ( 2.579 0.000 -1.520) 2.993 4.745 ( -6.141 0.000 -6.510) 8.949 4.757 ( -3.078 0.000 -1.725) 3.529 4.814 ( 0.633 0.000 1.983) 2.082 4.900 ( 0.054 0.000 5.721) 5.721 4.925 ( 1.793 0.000 -7.414) 7.628 4.975 ( 2.201 0.000 -0.929) 2.390 4.985 ( 0.754 0.000 -0.378) 0.843 5.011 ( -0.337 0.000 -3.922) 3.937 5.039 ( -2.034 0.000 2.811) 3.470 5.052 ( 2.791 0.000 3.789) 4.706 5.147 ( 4.928 0.000 -2.398) 5.480 5.157 ( -5.115 0.000 -0.668) 5.158 5.206 ( -0.766 0.000 -0.119) 0.775 5.209 ( -3.165 0.000 -6.116) 6.887 5.345 ( 2.367 0.000 -5.305) 5.809 5.355 ( -2.615 0.000 -3.676) 4.511 5.446 ( -7.978 0.000 0.908) 8.029 5.475 ( 6.634 0.000 -2.751) 7.182 5.510 ( -0.101 0.000 10.119) 10.119 5.601 ( -0.322 0.000 2.720) 2.739 5.672 ( 2.694 0.000 6.436) 6.977 5.745 ( 0.682 0.000 -0.805) 1.055 5.768 ( 4.157 0.000 3.733) 5.587 5.797 ( 4.900 0.000 4.631) 6.742 5.806 ( -1.092 0.000 -1.950) 2.235 5.869 ( -1.522 0.000 -3.177) 3.522 5.927 ( -7.051 0.000 -0.687) 7.084 5.951 ( 3.619 0.000 -2.608) 4.461 5.980 ( -4.810 0.000 1.704) 5.103 6.007 ( 0.134 0.000 -1.143) 1.151 6.031 ( 2.417 0.000 2.843) 3.732 6.060 ( 0.699 0.000 0.708) 0.995 6.110 ( -1.706 0.000 -4.467) 4.782 6.127 ( 2.333 0.000 -5.672) 6.133 6.254 ( 2.903 0.000 2.460) 3.805 6.316 ( -1.709 0.000 5.693) 5.944 6.353 ( -3.520 0.000 -5.643) 6.651 6.418 ( 2.978 0.000 -3.147) 4.333 6.430 ( -6.738 0.000 6.222) 9.171 6.508 ( 1.420 0.000 1.455) 2.033 6.526 ( 0.772 0.000 2.973) 3.072 6.576 ( 3.991 0.000 -4.972) 6.376 6.584 ( -0.277 0.000 -4.010) 4.019 6.610 ( -2.896 0.000 -2.583) 3.880 6.629 ( 2.013 0.000 2.040) 2.866 6.640 ( -2.493 0.000 -0.578) 2.559 6.740 ( -1.343 0.000 0.711) 1.519 6.745 ( 4.169 0.000 1.539) 4.444 6.875 ( 0.521 0.000 2.283) 2.342 6.907 ( -0.533 0.000 -1.698) 1.779 6.928 ( 0.163 0.000 2.573) 2.579 6.954 ( -0.922 0.000 1.117) 1.448 6.971 ( 0.231 0.000 -0.845) 0.876 7.015 ( 0.844 0.000 -3.859) 3.950 7.170 ( 3.003 0.000 -0.838) 3.118 7.197 ( -2.520 0.000 -2.510) 3.557 7.226 ( -1.969 0.000 -0.112) 1.972 7.274 ( 1.073 0.000 -2.615) 2.826 7.305 ( 0.082 0.000 -0.303) 0.314 7.306 ( -1.180 0.000 0.286) 1.214 7.392 ( -0.296 0.000 -0.401) 0.498 7.396 ( 0.414 0.000 -1.526) 1.581 7.507 ( 0.963 0.000 1.724) 1.975 7.557 ( -0.336 0.000 -3.768) 3.783 7.625 ( -2.414 0.000 0.645) 2.499 7.641 ( 0.261 0.000 -0.832) 0.872 7.760 ( 0.655 0.000 1.847) 1.960 7.800 ( 0.970 0.000 -2.650) 2.822 7.854 ( -0.667 0.000 1.841) 1.958 7.888 ( 1.154 0.000 -0.628) 1.314 8.031 ( -0.642 0.000 2.145) 2.238 8.038 ( -0.347 0.000 1.713) 1.748 8.114 ( 1.494 0.000 2.135) 2.605 8.147 ( -2.656 0.000 -0.253) 2.668 8.188 ( 4.116 0.000 1.261) 4.305 8.242 ( -4.265 0.000 -3.663) 5.623 8.335 ( 2.928 0.000 1.166) 3.152 8.338 ( -1.192 0.000 2.840) 3.080 8.378 ( -0.060 0.000 5.750) 5.750 8.428 ( -0.546 0.000 1.177) 1.297 8.457 ( 0.453 0.000 0.178) 0.487 8.473 ( -0.272 0.000 -2.506) 2.521 8.477 ( -1.455 0.000 1.534) 2.114 8.506 ( 1.048 0.000 -1.218) 1.606 8.725 ( -1.407 0.000 0.631) 1.542 8.749 ( 1.322 0.000 -1.884) 2.302 8.818 ( -1.180 0.000 1.147) 1.646 8.843 ( 0.623 0.000 -1.187) 1.340 8.910 ( 3.084 0.000 3.528) 4.686 8.973 ( -0.301 0.000 5.696) 5.704 9.004 ( 0.132 0.000 -5.444) 5.446 9.086 ( -2.329 0.000 -5.641) 6.103 9.415 ( -0.064 0.000 4.488) 4.489 9.457 ( 0.500 0.000 0.031) 0.501 9.464 ( -0.790 0.000 3.251) 3.346 9.501 ( 0.442 0.000 0.793) 0.908 9.595 ( 1.443 0.000 6.085) 6.254 9.682 ( -0.836 0.000 -2.620) 2.750 9.714 ( -2.209 0.000 1.417) 2.624 9.778 ( 1.705 0.000 -4.331) 4.654 9.941 ( -2.048 0.000 1.023) 2.289 10.005 ( 3.467 0.000 -6.324) 7.212 10.471 ( 1.026 0.000 3.352) 3.505 10.508 ( -0.282 0.000 -0.246) 0.374 10.519 ( -0.153 0.000 4.351) 4.354 10.572 ( -0.852 0.000 -0.359) 0.925 10.766 ( 0.180 0.000 1.418) 1.429 10.804 ( 0.376 0.000 -2.457) 2.485 10.967 ( -1.127 0.000 1.186) 1.636 11.018 ( -0.668 0.000 -3.568) 3.630 12.109 ( -1.620 0.000 11.570) 11.683 12.327 ( 0.642 0.000 -10.859) 10.878 12.602 ( 2.890 0.000 3.663) 4.666 12.675 ( -0.300 0.000 -3.860) 3.872 13.339 ( -2.226 0.000 4.650) 5.156 13.426 ( 1.545 0.000 -4.337) 4.604 13.478 ( 8.633 0.000 3.592) 9.350 13.531 ( -3.487 0.000 -1.940) 3.990 14.330 ( 0.936 0.000 3.182) 3.317 14.392 ( -4.772 0.000 -3.121) 5.702 14.645 ( -0.282 0.000 3.035) 3.048 14.678 ( -0.085 0.000 3.516) 3.517 14.709 ( 0.213 0.000 -3.591) 3.597 14.746 ( 0.114 0.000 -3.453) 3.455 15.202 ( 1.482 0.000 2.026) 2.510 15.249 ( 0.274 0.000 -2.760) 2.773 15.316 ( -2.676 0.000 3.660) 4.533 15.386 ( 1.353 0.000 -3.687) 3.928 15.744 ( -0.209 0.000 5.033) 5.038 15.811 ( 1.172 0.000 -2.222) 2.513 15.821 ( 2.191 0.000 2.315) 3.187 15.901 ( -3.462 0.000 -5.652) 6.628 16.430 ( -0.471 0.000 1.747) 1.809 16.450 ( -0.944 0.000 -0.276) 0.983 16.531 ( 2.310 0.000 -0.413) 2.347 16.536 ( -0.123 0.000 -1.099) 1.106 16.565 ( 2.221 0.000 1.795) 2.856 16.596 ( -0.838 0.000 -1.216) 1.477 ======================= Grid point 55 (27/40) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 7.339 0.000 16.012) 17.614 0.908 ( -7.705 0.000 12.589) 14.760 1.009 ( 10.132 0.000 18.483) 21.078 1.151 ( -1.441 0.000 -16.640) 16.703 1.168 ( -5.755 0.000 12.891) 14.117 1.286 ( -6.300 0.000 -9.896) 11.731 1.393 ( 4.971 0.000 -4.890) 6.973 1.401 ( 4.189 0.000 -14.701) 15.287 1.509 ( -5.969 0.000 -2.497) 6.470 1.550 ( -5.960 0.000 -6.960) 9.163 1.662 ( 8.146 0.000 15.266) 17.303 1.727 ( 2.461 0.000 5.038) 5.607 1.776 ( 2.903 0.000 13.188) 13.504 1.789 ( 6.133 0.000 -0.355) 6.143 1.891 ( -4.320 0.000 -2.241) 4.866 1.945 ( -1.239 0.000 -1.241) 1.754 1.986 ( 1.775 0.000 -6.948) 7.171 2.047 ( -3.945 0.000 -5.744) 6.968 2.099 ( -8.177 0.000 12.999) 15.357 2.297 ( -0.569 0.000 -5.797) 5.825 2.345 ( 2.920 0.000 1.637) 3.347 2.404 ( -0.911 0.000 -0.747) 1.178 2.449 ( -0.125 0.000 1.164) 1.171 2.479 ( -0.127 0.000 -1.607) 1.612 2.525 ( -0.314 0.000 0.931) 0.982 2.551 ( -0.607 0.000 -0.606) 0.857 2.658 ( 0.881 0.000 0.605) 1.068 2.697 ( -0.817 0.000 -1.721) 1.905 2.927 ( 2.964 0.000 3.143) 4.320 3.048 ( -3.345 0.000 2.249) 4.031 3.143 ( -1.264 0.000 -0.718) 1.454 3.186 ( -1.759 0.000 -8.815) 8.989 3.198 ( 5.653 0.000 -1.334) 5.808 3.252 ( 4.265 0.000 5.948) 7.319 3.277 ( 0.128 0.000 5.157) 5.158 3.440 ( 9.929 0.000 -1.581) 10.054 3.499 ( 0.038 0.000 4.051) 4.051 3.519 ( -4.504 0.000 0.175) 4.507 3.529 ( -4.021 0.000 -6.570) 7.703 3.578 ( -2.109 0.000 -3.733) 4.288 3.684 ( 0.882 0.000 -1.501) 1.741 3.726 ( -2.816 0.000 0.179) 2.821 3.770 ( 0.559 0.000 2.957) 3.010 3.831 ( -0.975 0.000 2.383) 2.575 3.845 ( 1.363 0.000 -4.857) 5.045 3.882 ( -3.546 0.000 -2.017) 4.079 3.996 ( 0.784 0.000 4.857) 4.920 4.037 ( -0.560 0.000 1.226) 1.348 4.046 ( -0.811 0.000 -1.914) 2.078 4.124 ( 0.948 0.000 -2.944) 3.093 4.139 ( 3.441 0.000 0.431) 3.468 4.185 ( 5.778 0.000 2.854) 6.444 4.203 ( 1.223 0.000 -1.512) 1.945 4.231 ( 0.729 0.000 3.949) 4.015 4.295 ( -0.493 0.000 5.942) 5.962 4.309 ( -0.754 0.000 1.359) 1.554 4.333 ( -1.827 0.000 -0.472) 1.887 4.367 ( 1.063 0.000 -6.275) 6.364 4.403 ( -0.009 0.000 -1.356) 1.356 4.490 ( -2.278 0.000 -6.096) 6.508 4.579 ( -4.870 0.000 -7.216) 8.705 4.593 ( -4.285 0.000 -0.088) 4.286 4.621 ( 0.321 0.000 -2.064) 2.089 4.661 ( -3.559 0.000 -1.735) 3.959 4.698 ( 5.751 0.000 3.266) 6.613 4.716 ( 0.174 0.000 4.194) 4.198 4.775 ( -0.706 0.000 2.782) 2.870 4.794 ( 4.662 0.000 1.022) 4.773 4.854 ( 1.354 0.000 0.530) 1.454 4.869 ( -1.267 0.000 3.541) 3.761 4.895 ( -4.919 0.000 -0.646) 4.961 4.945 ( 0.595 0.000 -5.665) 5.696 4.995 ( 0.036 0.000 0.840) 0.841 5.020 ( -0.595 0.000 -2.709) 2.774 5.039 ( 0.568 0.000 -0.574) 0.808 5.084 ( -1.491 0.000 2.693) 3.078 5.131 ( 1.844 0.000 -2.770) 3.328 5.194 ( -1.585 0.000 -5.159) 5.397 5.227 ( 4.526 0.000 -5.561) 7.170 5.242 ( 0.041 0.000 0.153) 0.159 5.290 ( -2.167 0.000 -1.888) 2.874 5.325 ( 1.052 0.000 -4.601) 4.720 5.405 ( 5.588 0.000 2.431) 6.094 5.495 ( -1.270 0.000 4.645) 4.815 5.517 ( 0.283 0.000 9.716) 9.720 5.585 ( -6.451 0.000 4.880) 8.089 5.633 ( -0.976 0.000 -4.535) 4.638 5.724 ( -2.560 0.000 -7.204) 7.645 5.751 ( -2.138 0.000 3.258) 3.896 5.765 ( -6.385 0.000 3.053) 7.077 5.867 ( 1.338 0.000 -6.650) 6.783 5.908 ( -0.750 0.000 -3.737) 3.811 5.917 ( 3.435 0.000 2.491) 4.243 5.958 ( 6.502 0.000 6.495) 9.190 5.961 ( -1.157 0.000 -0.098) 1.161 6.029 ( -0.030 0.000 0.663) 0.664 6.057 ( 0.163 0.000 2.410) 2.416 6.103 ( 4.022 0.000 2.220) 4.594 6.120 ( 2.307 0.000 -3.821) 4.464 6.213 ( 5.355 0.000 -4.827) 7.210 6.229 ( -2.272 0.000 2.439) 3.333 6.290 ( -2.605 0.000 -5.443) 6.034 6.322 ( -3.440 0.000 7.503) 8.255 6.375 ( 5.051 0.000 4.980) 7.093 6.443 ( -1.096 0.000 -3.749) 3.906 6.498 ( -2.155 0.000 -0.790) 2.295 6.531 ( -1.734 0.000 -7.918) 8.106 6.560 ( -1.620 0.000 -2.385) 2.883 6.600 ( 2.200 0.000 3.825) 4.412 6.600 ( 1.140 0.000 -0.139) 1.149 6.662 ( 1.108 0.000 4.413) 4.550 6.678 ( 0.713 0.000 -3.950) 4.014 6.759 ( 5.781 0.000 -2.370) 6.248 6.767 ( -2.602 0.000 5.016) 5.651 6.870 ( -0.370 0.000 -2.158) 2.190 6.876 ( -3.144 0.000 0.013) 3.144 6.924 ( -0.967 0.000 0.307) 1.015 6.950 ( 1.312 0.000 0.926) 1.606 6.970 ( -0.563 0.000 0.500) 0.753 7.029 ( 0.237 0.000 -2.571) 2.582 7.178 ( -2.586 0.000 -0.164) 2.591 7.182 ( 1.122 0.000 -3.259) 3.447 7.237 ( 2.798 0.000 0.120) 2.801 7.280 ( -0.598 0.000 2.041) 2.127 7.305 ( 0.418 0.000 -3.410) 3.436 7.315 ( 2.116 0.000 -2.866) 3.562 7.380 ( -0.957 0.000 1.719) 1.967 7.408 ( 0.378 0.000 -1.820) 1.858 7.522 ( -0.399 0.000 1.657) 1.704 7.550 ( -0.188 0.000 -2.705) 2.711 7.586 ( 0.252 0.000 0.091) 0.268 7.621 ( -1.420 0.000 -1.265) 1.902 7.796 ( 2.262 0.000 2.382) 3.285 7.838 ( -0.951 0.000 1.741) 1.983 7.852 ( 3.329 0.000 -3.737) 5.005 7.899 ( -1.265 0.000 -1.864) 2.253 7.997 ( -2.021 0.000 4.062) 4.537 8.037 ( 0.357 0.000 1.519) 1.560 8.082 ( -2.143 0.000 0.895) 2.323 8.110 ( -1.302 0.000 1.141) 1.732 8.211 ( 1.270 0.000 -0.170) 1.282 8.302 ( 2.122 0.000 2.078) 2.970 8.311 ( 0.945 0.000 -1.129) 1.473 8.372 ( 0.602 0.000 0.138) 0.618 8.382 ( 0.151 0.000 6.505) 6.507 8.438 ( 0.067 0.000 2.562) 2.563 8.449 ( 1.792 0.000 -0.385) 1.833 8.463 ( -0.341 0.000 -2.770) 2.791 8.517 ( -0.535 0.000 1.308) 1.414 8.521 ( 3.062 0.000 -1.679) 3.492 8.697 ( -0.524 0.000 0.569) 0.773 8.766 ( -0.801 0.000 -0.607) 1.005 8.794 ( -3.727 0.000 1.513) 4.023 8.795 ( 0.326 0.000 -3.035) 3.052 8.934 ( -1.366 0.000 3.053) 3.344 8.978 ( -1.469 0.000 -3.847) 4.118 9.001 ( 1.646 0.000 3.733) 4.080 9.074 ( 1.317 0.000 -5.046) 5.215 9.422 ( 0.292 0.000 3.330) 3.343 9.466 ( 0.281 0.000 -1.392) 1.420 9.472 ( 1.548 0.000 2.750) 3.156 9.529 ( 0.852 0.000 1.165) 1.444 9.602 ( -1.035 0.000 8.109) 8.175 9.637 ( -0.572 0.000 4.355) 4.392 9.720 ( 1.363 0.000 -5.181) 5.357 9.792 ( -1.315 0.000 -4.965) 5.136 9.912 ( 0.687 0.000 0.204) 0.716 10.006 ( -3.455 0.000 -4.831) 5.940 10.474 ( -0.813 0.000 2.782) 2.899 10.499 ( -0.272 0.000 -0.955) 0.993 10.525 ( 0.399 0.000 4.908) 4.924 10.549 ( -0.601 0.000 2.755) 2.820 10.703 ( -2.829 0.000 2.280) 3.633 10.777 ( -1.818 0.000 -4.187) 4.564 11.031 ( 3.987 0.000 0.033) 3.988 11.040 ( 1.826 0.000 -1.904) 2.638 12.100 ( 0.910 0.000 12.514) 12.547 12.340 ( 0.287 0.000 -10.297) 10.301 12.545 ( -6.527 0.000 6.074) 8.916 12.641 ( -1.815 0.000 -6.188) 6.448 13.294 ( -1.853 0.000 5.896) 6.180 13.415 ( -2.093 0.000 -4.996) 5.417 13.498 ( -4.604 0.000 4.822) 6.667 13.512 ( 2.131 0.000 -3.518) 4.113 14.372 ( 1.671 0.000 6.504) 6.715 14.479 ( 8.936 0.000 -8.523) 12.349 14.644 ( 0.149 0.000 3.042) 3.046 14.677 ( 0.004 0.000 3.602) 3.602 14.711 ( -0.088 0.000 -3.446) 3.448 14.748 ( 0.022 0.000 -3.479) 3.479 15.230 ( -0.936 0.000 3.277) 3.408 15.274 ( 1.914 0.000 -3.852) 4.301 15.281 ( 1.656 0.000 1.947) 2.556 15.376 ( -2.542 0.000 -2.758) 3.751 15.729 ( -0.940 0.000 4.306) 4.408 15.828 ( -3.005 0.000 -4.547) 5.450 15.844 ( -0.571 0.000 3.224) 3.274 15.851 ( 3.217 0.000 -2.814) 4.274 16.419 ( -2.181 0.000 4.896) 5.360 16.436 ( 1.081 0.000 2.156) 2.412 16.506 ( -1.729 0.000 -3.029) 3.488 16.515 ( -1.848 0.000 -2.263) 2.922 16.586 ( -0.923 0.000 1.101) 1.437 16.597 ( 0.582 0.000 -1.344) 1.465 ======================= Grid point 56 (28/40) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -2.047 0.000 18.704) 18.815 0.986 ( -4.243 0.000 18.275) 18.761 1.130 ( 6.265 0.000 -2.173) 6.631 1.171 ( 0.608 0.000 -9.555) 9.575 1.210 ( 7.857 0.000 -1.434) 7.987 1.226 ( 4.554 0.000 7.912) 9.129 1.350 ( -8.005 0.000 -14.304) 16.392 1.359 ( -5.904 0.000 2.288) 6.332 1.448 ( 1.422 0.000 -10.229) 10.327 1.495 ( -0.479 0.000 1.147) 1.243 1.601 ( -10.051 0.000 18.513) 21.065 1.795 ( -0.949 0.000 3.209) 3.346 1.804 ( 2.992 0.000 2.495) 3.896 1.883 ( 0.095 0.000 1.053) 1.057 1.907 ( -6.945 0.000 -6.240) 9.336 1.919 ( 3.878 0.000 -0.776) 3.955 1.926 ( 4.062 0.000 2.132) 4.587 2.047 ( 2.442 0.000 -7.516) 7.902 2.131 ( 6.999 0.000 10.360) 12.502 2.271 ( -0.894 0.000 -3.403) 3.518 2.370 ( -0.501 0.000 1.615) 1.691 2.415 ( 1.600 0.000 -3.944) 4.256 2.450 ( 0.127 0.000 0.855) 0.864 2.476 ( -0.055 0.000 -1.424) 1.425 2.531 ( 0.717 0.000 0.698) 1.001 2.539 ( -0.201 0.000 -0.161) 0.258 2.670 ( -1.106 0.000 -1.523) 1.882 2.675 ( 0.444 0.000 0.845) 0.954 2.980 ( -2.546 0.000 -1.384) 2.898 3.006 ( 3.910 0.000 6.039) 7.194 3.114 ( -3.428 0.000 -0.371) 3.448 3.141 ( -0.206 0.000 -2.045) 2.055 3.179 ( -5.558 0.000 0.891) 5.629 3.311 ( 0.233 0.000 -0.699) 0.737 3.324 ( 1.166 0.000 6.040) 6.151 3.430 ( -4.914 0.000 -8.818) 10.095 3.482 ( -1.302 0.000 2.624) 2.929 3.503 ( 2.287 0.000 3.871) 4.496 3.544 ( 1.325 0.000 -2.317) 2.669 3.580 ( 2.677 0.000 -5.050) 5.716 3.669 ( -1.667 0.000 0.295) 1.693 3.721 ( 2.593 0.000 0.956) 2.763 3.753 ( -2.698 0.000 3.125) 4.128 3.835 ( 4.106 0.000 2.579) 4.848 3.844 ( -1.005 0.000 -4.687) 4.794 3.900 ( 2.940 0.000 -4.330) 5.233 3.992 ( 0.638 0.000 1.404) 1.542 3.995 ( -2.770 0.000 3.340) 4.339 4.094 ( 1.527 0.000 2.458) 2.894 4.122 ( -1.902 0.000 -5.293) 5.624 4.153 ( -2.089 0.000 -2.225) 3.052 4.196 ( 0.599 0.000 0.648) 0.882 4.212 ( -2.396 0.000 1.587) 2.874 4.282 ( -1.577 0.000 -1.198) 1.981 4.287 ( 0.322 0.000 2.041) 2.066 4.324 ( 1.588 0.000 1.278) 2.039 4.324 ( 0.901 0.000 -2.230) 2.405 4.386 ( 0.027 0.000 -5.321) 5.321 4.428 ( 1.304 0.000 -0.468) 1.385 4.505 ( -0.381 0.000 -0.127) 0.401 4.514 ( 6.036 0.000 -1.201) 6.154 4.540 ( 1.736 0.000 -6.067) 6.311 4.620 ( -0.749 0.000 0.842) 1.127 4.647 ( 1.069 0.000 -1.214) 1.618 4.692 ( -2.451 0.000 3.401) 4.192 4.725 ( -2.672 0.000 2.163) 3.438 4.789 ( 1.100 0.000 -0.237) 1.126 4.821 ( -1.119 0.000 2.888) 3.097 4.853 ( -0.640 0.000 0.664) 0.922 4.858 ( 2.775 0.000 3.648) 4.584 4.892 ( 0.415 0.000 -1.561) 1.616 4.967 ( 1.648 0.000 -4.415) 4.713 4.979 ( -2.226 0.000 -2.103) 3.063 4.983 ( -2.792 0.000 3.970) 4.854 5.016 ( 0.169 0.000 0.146) 0.223 5.083 ( 1.291 0.000 -1.122) 1.711 5.127 ( -2.329 0.000 -1.864) 2.984 5.213 ( 3.428 0.000 -3.897) 5.190 5.227 ( -1.169 0.000 -1.425) 1.844 5.253 ( 1.233 0.000 -3.369) 3.588 5.304 ( 0.877 0.000 -5.356) 5.427 5.340 ( -2.391 0.000 -5.639) 6.125 5.486 ( -7.213 0.000 -3.783) 8.145 5.506 ( -0.473 0.000 9.076) 9.088 5.534 ( 0.367 0.000 5.159) 5.172 5.542 ( 6.315 0.000 5.082) 8.106 5.562 ( 5.168 0.000 3.517) 6.252 5.683 ( 1.278 0.000 -3.583) 3.804 5.696 ( 0.266 0.000 6.313) 6.319 5.823 ( 4.151 0.000 1.949) 4.586 5.851 ( -4.127 0.000 -3.318) 5.295 5.890 ( 1.133 0.000 -6.626) 6.722 5.909 ( -3.885 0.000 1.851) 4.303 5.979 ( 0.272 0.000 1.132) 1.164 5.994 ( 0.852 0.000 5.091) 5.161 6.009 ( -0.781 0.000 -2.145) 2.282 6.049 ( -0.114 0.000 3.475) 3.477 6.118 ( -5.369 0.000 1.099) 5.480 6.130 ( -1.711 0.000 -3.768) 4.138 6.203 ( -5.753 0.000 -3.921) 6.962 6.211 ( 0.486 0.000 2.348) 2.397 6.318 ( 2.016 0.000 6.986) 7.271 6.328 ( 4.750 0.000 -6.364) 7.941 6.415 ( -0.273 0.000 -1.580) 1.603 6.461 ( 3.176 0.000 3.893) 5.024 6.498 ( -1.477 0.000 -3.332) 3.645 6.515 ( 2.673 0.000 1.859) 3.256 6.521 ( -0.168 0.000 -10.303) 10.304 6.618 ( -0.014 0.000 -0.387) 0.388 6.632 ( -1.614 0.000 -3.034) 3.437 6.665 ( -2.175 0.000 2.362) 3.211 6.670 ( -0.117 0.000 1.676) 1.680 6.689 ( -1.719 0.000 3.441) 3.847 6.788 ( -4.426 0.000 2.445) 5.057 6.862 ( -0.078 0.000 1.978) 1.980 6.873 ( 4.290 0.000 -0.878) 4.379 6.940 ( 1.940 0.000 -1.952) 2.752 6.946 ( -1.516 0.000 -0.048) 1.517 6.967 ( 0.319 0.000 0.318) 0.450 7.019 ( -1.030 0.000 -0.877) 1.352 7.145 ( -0.444 0.000 -1.579) 1.641 7.224 ( 2.297 0.000 -2.067) 3.090 7.253 ( -0.771 0.000 -0.674) 1.024 7.260 ( -1.444 0.000 -0.553) 1.546 7.305 ( -0.365 0.000 -3.457) 3.476 7.337 ( -1.293 0.000 0.158) 1.302 7.378 ( 1.611 0.000 -0.794) 1.796 7.402 ( -0.774 0.000 -0.708) 1.049 7.504 ( -0.676 0.000 1.854) 1.974 7.556 ( 0.584 0.000 -2.375) 2.446 7.614 ( 1.143 0.000 -2.855) 3.075 7.625 ( 2.177 0.000 -0.668) 2.277 7.789 ( -2.734 0.000 2.656) 3.811 7.833 ( -3.747 0.000 -1.520) 4.044 7.848 ( 1.443 0.000 2.749) 3.105 7.885 ( -0.349 0.000 -2.421) 2.446 8.004 ( 2.579 0.000 3.037) 3.985 8.048 ( -0.402 0.000 -0.764) 0.863 8.078 ( 2.903 0.000 3.343) 4.427 8.096 ( -0.135 0.000 0.695) 0.708 8.258 ( -3.995 0.000 -2.425) 4.674 8.261 ( 3.234 0.000 2.244) 3.936 8.341 ( -3.765 0.000 -1.777) 4.163 8.346 ( 0.238 0.000 2.808) 2.818 8.381 ( -0.101 0.000 5.789) 5.790 8.441 ( -0.084 0.000 0.621) 0.627 8.458 ( -1.272 0.000 0.655) 1.431 8.467 ( 0.477 0.000 -2.196) 2.247 8.497 ( -0.354 0.000 -0.611) 0.706 8.543 ( -2.240 0.000 -1.334) 2.607 8.737 ( 1.352 0.000 2.595) 2.926 8.738 ( -0.652 0.000 -2.994) 3.064 8.750 ( 3.253 0.000 0.780) 3.345 8.819 ( 1.035 0.000 -0.361) 1.096 8.903 ( -1.055 0.000 3.832) 3.975 8.985 ( 1.496 0.000 -3.336) 3.656 8.997 ( -1.595 0.000 2.537) 2.997 9.103 ( 0.972 0.000 -5.696) 5.779 9.422 ( -0.280 0.000 2.819) 2.833 9.463 ( -0.776 0.000 -0.805) 1.118 9.494 ( -0.876 0.000 4.495) 4.580 9.509 ( -1.134 0.000 -0.380) 1.196 9.570 ( -0.426 0.000 7.221) 7.234 9.669 ( 1.506 0.000 4.367) 4.619 9.753 ( 0.656 0.000 -3.521) 3.582 9.763 ( -0.450 0.000 -5.646) 5.664 9.943 ( -0.019 0.000 -3.539) 3.539 9.947 ( 1.475 0.000 1.565) 2.150 10.459 ( -0.242 0.000 2.895) 2.905 10.507 ( 0.477 0.000 -0.399) 0.622 10.525 ( -0.321 0.000 4.119) 4.132 10.564 ( 1.553 0.000 2.684) 3.101 10.699 ( 2.697 0.000 2.427) 3.628 10.773 ( 1.525 0.000 -4.191) 4.460 11.045 ( -2.958 0.000 -3.073) 4.265 11.048 ( -1.159 0.000 -1.877) 2.206 12.130 ( 0.524 0.000 11.519) 11.531 12.329 ( -0.767 0.000 -11.143) 11.169 12.489 ( 3.487 0.000 10.651) 11.207 12.647 ( 2.175 0.000 -4.896) 5.358 13.300 ( 3.412 0.000 7.266) 8.027 13.401 ( 0.648 0.000 -5.151) 5.192 13.418 ( -3.112 0.000 6.241) 6.974 13.555 ( 1.345 0.000 -1.548) 2.051 14.359 ( -2.666 0.000 4.797) 5.488 14.533 ( -4.304 0.000 -10.749) 11.579 14.649 ( 0.092 0.000 3.014) 3.015 14.680 ( -0.045 0.000 3.231) 3.232 14.708 ( -0.075 0.000 -3.551) 3.552 14.746 ( -0.087 0.000 -3.484) 3.485 15.199 ( -1.081 0.000 3.883) 4.030 15.275 ( -2.571 0.000 -2.190) 3.377 15.332 ( 1.478 0.000 1.881) 2.392 15.349 ( 1.664 0.000 -4.284) 4.596 15.727 ( 1.005 0.000 5.260) 5.355 15.800 ( -0.104 0.000 -3.028) 3.030 15.814 ( -1.581 0.000 1.652) 2.287 15.918 ( 2.306 0.000 -4.182) 4.776 16.412 ( 3.068 0.000 7.306) 7.924 16.444 ( -0.654 0.000 1.940) 2.047 16.485 ( -0.973 0.000 -2.309) 2.506 16.511 ( 1.975 0.000 -2.269) 3.008 16.568 ( -0.789 0.000 1.176) 1.416 16.606 ( 0.196 0.000 -0.755) 0.780 ======================= Grid point 57 (29/40) ======================= q-point: ( 0.00 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -2.663 7.582 16.155) 18.044 1.005 ( -1.618 8.344 16.896) 18.913 1.171 ( -2.848 4.193 -8.768) 10.127 1.279 ( -4.319 8.663 1.266) 9.763 1.327 ( 6.174 5.646 -9.805) 12.889 1.346 ( -0.940 7.236 -2.646) 7.762 1.376 ( 2.287 5.169 -0.315) 5.661 1.430 ( -1.135 6.599 -7.580) 10.114 1.520 ( 5.866 2.276 9.532) 11.422 1.598 ( 5.548 6.193 8.725) 12.052 1.665 ( 6.395 5.477 12.140) 14.774 1.742 ( -6.655 3.025 -2.592) 7.756 1.807 ( -5.663 3.078 -8.193) 10.424 1.848 ( -3.518 6.024 -2.404) 7.379 1.906 ( 2.286 6.402 2.381) 7.203 2.018 ( 1.291 2.766 -1.373) 3.347 2.025 ( 0.207 0.668 1.089) 1.294 2.096 ( -0.990 2.218 -7.792) 8.161 2.281 ( -1.205 0.051 9.661) 9.736 2.285 ( -1.966 0.719 1.644) 2.662 2.307 ( 2.549 1.900 -0.897) 3.303 2.408 ( -0.891 -3.191 -2.401) 4.092 2.437 ( 0.281 -0.001 0.617) 0.678 2.461 ( 0.195 -1.379 -1.159) 1.813 2.571 ( -0.626 1.982 0.488) 2.135 2.580 ( 0.521 1.493 -0.187) 1.592 2.634 ( -0.996 -1.484 1.703) 2.469 2.675 ( 1.484 -0.264 -2.781) 3.163 2.935 ( -3.715 -0.087 2.915) 4.723 2.992 ( 2.781 -1.123 -2.512) 3.912 3.115 ( -0.792 -0.860 4.305) 4.461 3.150 ( 6.747 -1.177 1.495) 7.010 3.169 ( -2.568 -2.147 1.201) 3.556 3.200 ( -2.761 -2.881 -2.544) 4.732 3.288 ( 2.254 0.963 3.815) 4.534 3.357 ( -2.939 0.388 -2.582) 3.931 3.498 ( 1.277 -2.701 2.016) 3.604 3.545 ( -0.120 -0.107 -1.072) 1.084 3.563 ( 1.553 -1.408 0.878) 2.273 3.613 ( -1.237 -0.270 -3.136) 3.382 3.647 ( 5.039 -2.449 -0.059) 5.603 3.694 ( -4.731 -2.489 -3.549) 6.417 3.737 ( 0.454 -1.591 5.271) 5.525 3.779 ( 0.814 -1.311 3.927) 4.219 3.861 ( 0.284 -3.582 -3.391) 4.941 3.898 ( -3.064 -0.264 -7.019) 7.663 3.975 ( 1.412 -6.329 2.758) 7.047 3.999 ( 1.884 -1.898 0.245) 2.685 4.019 ( -1.533 1.202 -0.264) 1.966 4.090 ( 0.316 0.882 -1.069) 1.422 4.125 ( -0.605 0.426 1.094) 1.321 4.197 ( -2.970 -0.441 -4.251) 5.204 4.225 ( -0.956 2.825 -0.628) 3.048 4.234 ( 0.893 -0.376 3.004) 3.157 4.272 ( 0.320 -0.516 -0.299) 0.677 4.297 ( -0.301 -0.678 1.696) 1.851 4.374 ( -0.899 0.570 -2.110) 2.363 4.403 ( 0.333 2.973 -3.006) 4.240 4.433 ( -0.431 -0.729 -0.342) 0.913 4.480 ( 0.264 -4.628 -3.233) 5.652 4.521 ( 1.560 -1.870 -0.863) 2.584 4.567 ( -1.906 -2.294 -2.656) 3.994 4.624 ( 2.414 -4.155 1.568) 5.054 4.662 ( 0.728 0.138 -0.927) 1.187 4.697 ( -1.901 -1.183 -1.258) 2.568 4.727 ( 4.174 2.839 -0.509) 5.073 4.743 ( -1.399 1.220 -2.746) 3.315 4.775 ( -2.046 1.558 -1.062) 2.782 4.801 ( 1.720 -2.141 2.544) 3.743 4.875 ( -1.555 -3.858 1.761) 4.517 4.909 ( -0.592 -1.136 -0.506) 1.377 4.942 ( 0.554 -1.883 -0.560) 2.041 4.976 ( 3.402 1.013 0.612) 3.602 5.021 ( -0.033 0.261 -1.604) 1.626 5.047 ( -2.472 -1.474 2.877) 4.070 5.053 ( 1.734 1.725 2.845) 3.752 5.139 ( 0.192 -1.413 -3.047) 3.364 5.179 ( -1.489 1.428 -4.068) 4.561 5.217 ( -3.007 -0.234 -2.982) 4.241 5.234 ( 2.740 2.554 -2.793) 4.672 5.331 ( -1.886 -1.984 -1.226) 2.999 5.349 ( 0.299 -2.749 -0.590) 2.827 5.404 ( -3.354 -3.225 2.440) 5.254 5.431 ( 1.395 0.218 -0.908) 1.679 5.538 ( 4.075 0.401 1.773) 4.462 5.566 ( 0.739 -1.269 1.487) 2.090 5.637 ( -3.818 -2.452 0.420) 4.557 5.688 ( -2.192 -4.329 -1.085) 4.972 5.758 ( 0.795 -1.542 2.359) 2.928 5.781 ( 4.100 -3.511 3.383) 6.370 5.788 ( 5.520 -1.406 4.673) 7.368 5.843 ( 3.551 -0.300 -0.405) 3.586 5.892 ( -3.058 -3.426 -2.574) 5.265 5.894 ( -2.093 -4.628 -2.493) 5.658 5.978 ( -2.994 -1.693 0.715) 3.513 5.990 ( 1.501 -0.830 0.507) 1.788 6.038 ( -2.303 -0.282 2.067) 3.108 6.074 ( -0.116 2.710 1.324) 3.019 6.119 ( -0.653 -0.812 -3.030) 3.204 6.140 ( 1.351 -0.121 -2.765) 3.080 6.230 ( 2.138 -5.723 2.269) 6.517 6.264 ( 0.199 -0.246 1.630) 1.660 6.301 ( -2.770 -0.773 1.000) 3.045 6.362 ( 0.474 -4.243 -0.930) 4.369 6.434 ( 0.029 -0.035 2.714) 2.715 6.460 ( -2.089 -3.342 -1.450) 4.199 6.509 ( 1.528 -0.866 -1.194) 2.124 6.559 ( -0.034 -0.073 -6.560) 6.560 6.601 ( -2.543 1.411 4.563) 5.411 6.666 ( 4.522 0.928 2.235) 5.129 6.676 ( -3.619 3.194 2.055) 5.246 6.693 ( 1.608 1.833 -0.017) 2.438 6.731 ( -2.682 -0.806 -1.978) 3.428 6.780 ( 2.153 4.858 -6.094) 8.085 6.832 ( 0.917 -2.487 2.697) 3.782 6.918 ( -0.923 -2.904 -4.178) 5.171 6.936 ( 1.365 -0.188 1.240) 1.853 6.953 ( 0.405 0.790 -1.679) 1.899 6.990 ( 0.984 0.499 -1.775) 2.090 7.000 ( -1.184 2.293 -0.158) 2.585 7.214 ( 1.505 4.764 2.605) 5.635 7.239 ( -1.170 0.954 0.732) 1.677 7.279 ( -2.888 -0.456 1.193) 3.158 7.296 ( 2.010 -1.009 -0.436) 2.291 7.334 ( 0.404 5.932 -1.243) 6.075 7.353 ( -0.253 2.428 -2.919) 3.805 7.394 ( -1.420 2.599 -0.474) 3.000 7.431 ( 0.324 4.288 -3.234) 5.381 7.569 ( 0.145 4.404 -0.053) 4.407 7.584 ( 1.308 3.622 -1.369) 4.088 7.660 ( -1.387 2.080 2.285) 3.386 7.692 ( -3.023 2.711 0.450) 4.085 7.736 ( 1.620 -0.158 -1.243) 2.048 7.763 ( 1.987 -2.357 -3.125) 4.390 7.789 ( -0.402 -4.142 2.368) 4.788 7.839 ( 0.051 -3.833 -1.967) 4.309 8.037 ( -0.465 0.400 2.011) 2.103 8.039 ( 0.575 1.037 2.123) 2.432 8.130 ( 0.513 1.011 2.581) 2.819 8.162 ( -1.789 0.968 0.503) 2.096 8.208 ( 4.148 1.216 1.333) 4.524 8.262 ( -4.202 1.708 -3.683) 5.843 8.299 ( 0.644 -2.224 2.360) 3.306 8.317 ( 0.292 -1.260 0.944) 1.601 8.371 ( 0.015 0.879 2.222) 2.390 8.389 ( 0.530 -0.460 -0.495) 0.859 8.455 ( -0.657 1.805 2.704) 3.317 8.493 ( 0.778 0.486 0.686) 1.146 8.543 ( -1.144 3.289 -0.198) 3.488 8.563 ( -0.032 2.479 -0.433) 2.517 8.739 ( -1.207 1.086 0.591) 1.727 8.771 ( 0.873 0.294 -2.092) 2.286 8.801 ( 0.856 -0.073 3.027) 3.146 8.851 ( 0.033 0.473 -2.075) 2.128 8.941 ( -0.304 1.860 2.412) 3.061 8.977 ( 1.428 1.459 5.853) 6.199 9.028 ( 0.307 3.053 -5.577) 6.365 9.090 ( -1.873 1.002 -5.372) 5.777 9.403 ( 0.219 -1.108 4.104) 4.257 9.432 ( -1.280 -1.739 0.970) 2.367 9.467 ( -0.253 -0.382 2.533) 2.574 9.495 ( 1.231 -0.922 1.264) 1.991 9.581 ( 1.908 -0.974 2.292) 3.137 9.663 ( -2.276 -2.484 -4.789) 5.856 9.782 ( -0.120 5.022 3.184) 5.947 9.815 ( 0.837 3.480 0.188) 3.584 9.973 ( -1.479 2.294 1.498) 3.114 10.048 ( 2.213 2.318 -6.152) 6.937 10.458 ( 0.405 -1.403 3.498) 3.791 10.492 ( -0.371 -1.393 0.643) 1.579 10.510 ( -0.399 -1.940 3.585) 4.096 10.527 ( 0.177 0.147 1.413) 1.432 10.767 ( 0.597 0.935 1.636) 1.977 10.841 ( 0.569 1.185 -5.092) 5.259 10.946 ( -1.401 -1.601 0.945) 2.328 11.000 ( -0.413 -1.418 -3.986) 4.251 12.151 ( -1.301 3.741 10.404) 11.132 12.304 ( 1.129 -1.227 -3.047) 3.473 12.607 ( 1.545 0.451 -1.476) 2.184 12.648 ( -0.419 -2.013 -3.896) 4.405 13.363 ( -1.327 2.661 5.145) 5.943 13.452 ( 0.867 2.154 -2.507) 3.417 13.472 ( 2.240 1.645 4.901) 5.634 13.586 ( 0.356 2.700 -5.803) 6.410 14.327 ( 0.434 -0.149 2.506) 2.548 14.379 ( -2.184 -0.938 -2.764) 3.645 14.712 ( -0.051 5.521 3.511) 6.543 14.756 ( -0.509 6.814 4.587) 8.230 14.781 ( -0.021 5.600 -2.868) 6.292 14.876 ( 0.820 9.951 -7.595) 12.545 15.198 ( -0.009 -0.324 2.330) 2.353 15.250 ( 1.334 -0.285 -2.954) 3.254 15.281 ( -2.550 -2.965 3.369) 5.162 15.350 ( 1.314 -2.761 -3.780) 4.862 15.729 ( -0.240 -1.191 4.844) 4.994 15.790 ( 0.651 -1.138 -0.678) 1.476 15.825 ( 2.307 -0.234 -0.080) 2.320 15.873 ( -3.112 -2.464 -4.581) 6.061 16.360 ( 0.997 -9.794 3.096) 10.320 16.364 ( 1.003 -6.918 1.736) 7.203 16.451 ( -2.035 -0.975 0.996) 2.466 16.497 ( 0.816 -2.077 -3.070) 3.796 16.583 ( 0.678 0.739 2.511) 2.704 16.631 ( -0.182 0.773 -2.416) 2.544 ======================= Grid point 58 (30/40) ======================= q-point: ( 0.33 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 6.324 4.513 14.159) 16.150 1.052 ( 2.261 5.965 13.719) 15.130 1.103 ( -1.722 12.439 4.471) 13.330 1.194 ( -1.861 4.748 -5.965) 7.848 1.243 ( -4.414 6.520 11.262) 13.742 1.346 ( -5.126 5.453 -10.540) 12.926 1.455 ( 4.366 4.797 -13.159) 14.671 1.513 ( 3.567 9.985 -4.474) 11.508 1.546 ( -5.794 2.813 -7.553) 9.927 1.634 ( 1.111 6.276 0.870) 6.433 1.708 ( -1.655 1.827 3.544) 4.318 1.755 ( 5.845 5.828 10.118) 13.058 1.811 ( 2.853 1.015 6.398) 7.078 1.833 ( 4.482 5.022 -0.638) 6.761 1.920 ( -6.191 2.924 1.947) 7.118 1.993 ( 2.925 6.122 2.021) 7.079 2.049 ( 2.416 4.659 -4.101) 6.661 2.060 ( -3.427 1.340 -5.130) 6.313 2.124 ( -6.266 2.221 11.001) 12.854 2.296 ( -0.913 -0.737 -2.377) 2.651 2.361 ( 0.322 1.240 0.491) 1.372 2.379 ( 0.443 -1.861 -1.196) 2.256 2.425 ( -0.835 -1.688 0.816) 2.053 2.466 ( -0.307 -0.666 -2.106) 2.230 2.565 ( 0.175 2.833 2.067) 3.511 2.593 ( 0.365 1.716 -0.206) 1.767 2.629 ( 0.684 -1.521 0.914) 1.902 2.684 ( -0.901 -0.883 -2.734) 3.011 2.919 ( 2.152 -0.714 2.684) 3.514 3.041 ( -4.467 -2.182 -1.261) 5.129 3.082 ( 2.113 -1.828 1.113) 3.008 3.139 ( 2.646 -3.910 -0.014) 4.721 3.215 ( 2.224 -3.013 3.399) 5.057 3.232 ( -1.048 1.260 -3.666) 4.016 3.299 ( 0.526 1.067 4.524) 4.678 3.407 ( 4.904 -3.196 -3.329) 6.734 3.476 ( -1.259 -3.130 2.186) 4.020 3.511 ( -5.632 -2.676 -3.136) 6.980 3.544 ( -1.731 2.809 0.728) 3.379 3.563 ( -0.823 -2.402 -1.213) 2.814 3.662 ( -0.202 -0.990 -0.007) 1.010 3.700 ( -1.020 -0.511 -0.238) 1.166 3.751 ( 4.925 -3.878 0.388) 6.281 3.820 ( 1.071 -0.188 1.789) 2.093 3.853 ( -2.402 -1.405 -1.416) 3.122 3.882 ( 0.969 1.952 -4.114) 4.655 3.998 ( 0.671 0.143 1.395) 1.555 4.003 ( 0.738 -0.881 -1.837) 2.167 4.055 ( 0.517 -6.285 2.100) 6.647 4.099 ( 4.465 0.728 4.620) 6.466 4.125 ( -3.126 -2.121 -3.161) 4.926 4.183 ( -1.751 -2.062 1.742) 3.218 4.204 ( 2.628 -0.951 -0.122) 2.797 4.240 ( 1.873 1.486 2.690) 3.599 4.258 ( 0.730 0.589 1.453) 1.729 4.287 ( -1.370 1.719 2.107) 3.045 4.352 ( -1.708 0.856 -0.868) 2.098 4.390 ( -0.026 0.611 -6.209) 6.239 4.433 ( -4.049 -3.671 -5.604) 7.828 4.447 ( 1.320 2.071 -1.078) 2.682 4.507 ( -2.089 -4.369 -5.828) 7.577 4.571 ( 0.343 -2.815 2.351) 3.683 4.598 ( -1.383 -1.303 -0.862) 2.086 4.637 ( -2.902 -0.241 -3.629) 4.653 4.693 ( 1.560 -0.183 -1.093) 1.914 4.739 ( -2.666 -1.634 -2.716) 4.142 4.771 ( 3.046 2.367 -0.493) 3.889 4.802 ( -3.596 -2.074 3.933) 5.719 4.829 ( 3.912 -0.282 -0.406) 3.943 4.866 ( 3.461 2.004 3.588) 5.373 4.911 ( 1.659 -1.464 -4.148) 4.701 4.948 ( -4.233 1.394 4.875) 6.605 4.973 ( -0.309 -2.509 2.704) 3.702 5.025 ( 3.219 -0.806 -2.517) 4.165 5.034 ( -1.721 0.749 0.720) 2.010 5.121 ( 3.118 0.631 -0.165) 3.185 5.144 ( 1.399 -1.670 0.756) 2.306 5.167 ( -1.608 -0.797 -8.187) 8.382 5.176 ( -0.926 0.998 -5.232) 5.406 5.238 ( -3.468 0.709 -2.656) 4.426 5.289 ( 0.121 -2.064 0.594) 2.151 5.354 ( 1.165 -1.988 -1.811) 2.931 5.429 ( 5.324 1.556 3.893) 6.776 5.458 ( 0.014 -2.653 4.362) 5.105 5.487 ( -0.195 0.572 2.992) 3.052 5.537 ( -4.822 -3.038 2.729) 6.318 5.596 ( -1.981 -2.425 -2.792) 4.195 5.684 ( -2.851 -5.335 -2.910) 6.712 5.735 ( 4.120 -1.263 3.951) 5.847 5.754 ( -5.988 -1.479 -2.391) 6.615 5.786 ( -5.286 -3.948 -5.033) 8.298 5.896 ( 3.092 -1.985 -0.645) 3.730 5.917 ( 0.783 -1.038 -1.072) 1.685 5.945 ( -0.754 -2.380 0.035) 2.497 5.976 ( 1.842 -5.417 3.557) 6.737 6.014 ( 0.017 1.877 3.606) 4.065 6.016 ( 5.635 0.679 1.520) 5.876 6.076 ( -0.720 0.682 3.296) 3.442 6.152 ( 2.712 -3.969 1.447) 5.021 6.182 ( 1.195 0.228 -0.664) 1.386 6.247 ( 2.189 1.702 3.018) 4.098 6.264 ( 1.335 -1.980 -4.577) 5.162 6.306 ( 0.487 -3.584 2.232) 4.250 6.346 ( -2.201 -0.341 -3.430) 4.090 6.414 ( -0.588 -2.401 -1.224) 2.758 6.425 ( 0.026 -4.830 2.767) 5.567 6.495 ( -3.012 -0.123 -0.976) 3.169 6.557 ( -0.121 2.453 -6.494) 6.943 6.600 ( -2.413 -0.497 0.422) 2.499 6.635 ( 0.804 1.051 -1.927) 2.337 6.673 ( 0.530 0.751 2.957) 3.097 6.731 ( 2.076 -1.081 3.460) 4.177 6.756 ( 4.032 0.639 0.070) 4.083 6.821 ( -2.669 -1.638 2.429) 3.963 6.836 ( 1.555 5.427 -3.399) 6.589 6.892 ( -1.324 -3.121 -2.925) 4.478 6.953 ( -0.521 0.763 -1.232) 1.540 6.959 ( -0.536 1.983 -0.383) 2.089 6.981 ( 0.985 1.023 -1.912) 2.382 7.005 ( 0.021 -0.087 -2.185) 2.187 7.204 ( -2.425 1.776 2.084) 3.657 7.220 ( -0.710 2.817 -0.431) 2.936 7.248 ( 1.324 1.327 2.322) 2.984 7.321 ( -0.820 1.193 -2.609) 2.984 7.342 ( 1.349 -1.282 0.560) 1.943 7.376 ( 2.199 5.443 0.387) 5.883 7.383 ( -0.372 2.072 -2.326) 3.137 7.435 ( 0.364 3.953 -2.816) 4.867 7.575 ( 0.636 3.673 -1.021) 3.865 7.599 ( -3.158 2.654 0.950) 4.233 7.614 ( 1.022 3.854 0.873) 4.082 7.657 ( -0.533 3.717 -2.101) 4.303 7.767 ( 1.796 -1.898 1.240) 2.892 7.789 ( 0.117 -3.227 2.373) 4.008 7.829 ( 3.377 -0.864 -3.386) 4.860 7.848 ( -0.658 -3.812 -1.407) 4.116 8.023 ( -1.287 1.791 2.805) 3.568 8.043 ( 0.371 1.020 1.291) 1.687 8.098 ( -2.482 1.314 0.855) 2.935 8.120 ( -1.405 1.386 1.488) 2.472 8.216 ( 0.392 0.216 -0.462) 0.643 8.293 ( 1.035 -2.184 0.862) 2.566 8.313 ( -1.410 -0.693 0.842) 1.782 8.345 ( 2.810 0.735 1.279) 3.174 8.356 ( 1.725 -2.216 0.304) 2.825 8.409 ( 0.414 2.569 0.269) 2.616 8.471 ( 1.713 0.746 0.558) 1.949 8.505 ( -1.832 0.804 -0.606) 2.090 8.520 ( 1.247 1.086 3.816) 4.159 8.567 ( -0.028 2.044 -0.416) 2.086 8.716 ( -0.222 1.466 1.392) 2.034 8.784 ( -2.025 0.782 -0.309) 2.192 8.798 ( 0.966 1.284 -0.996) 1.890 8.823 ( -1.657 0.851 -0.860) 2.051 8.932 ( -0.542 0.949 2.798) 3.004 8.991 ( -1.431 1.983 -1.878) 3.083 9.024 ( 0.732 2.243 0.340) 2.384 9.081 ( 0.974 1.780 -4.676) 5.097 9.414 ( 1.345 -2.380 2.931) 4.008 9.427 ( -0.126 -0.437 2.422) 2.465 9.472 ( 0.761 -1.594 2.168) 2.797 9.532 ( 0.413 -0.524 -0.053) 0.669 9.565 ( -1.602 -1.186 3.162) 3.738 9.652 ( 0.978 -2.789 -2.673) 3.985 9.769 ( -0.823 5.789 2.788) 6.478 9.830 ( -0.036 2.954 -1.011) 3.123 9.953 ( 0.363 3.021 1.126) 3.244 10.050 ( -2.052 2.305 -5.374) 6.197 10.462 ( 0.134 -1.872 3.602) 4.062 10.490 ( -0.611 -0.910 1.875) 2.172 10.495 ( 0.059 -0.544 2.199) 2.266 10.527 ( -0.317 -0.567 1.613) 1.739 10.731 ( -2.479 2.270 1.833) 3.829 10.804 ( -1.805 1.226 -5.982) 6.368 10.977 ( 2.269 -3.157 2.085) 4.412 11.038 ( 2.621 -1.125 -3.846) 4.788 12.146 ( 0.836 4.021 11.146) 11.879 12.316 ( -0.343 -1.354 -2.625) 2.973 12.572 ( -3.484 2.081 -0.809) 4.138 12.622 ( -1.445 -1.486 -5.325) 5.715 13.338 ( -0.745 4.056 5.674) 7.014 13.438 ( -1.530 2.099 -0.384) 2.625 13.500 ( 0.513 1.242 0.331) 1.384 13.559 ( -2.168 3.068 -3.835) 5.368 14.349 ( 0.880 -1.367 4.210) 4.513 14.418 ( 4.153 -3.176 -4.776) 7.081 14.704 ( -0.355 5.215 3.454) 6.266 14.765 ( 0.367 5.601 0.580) 5.643 14.783 ( 0.809 7.345 1.492) 7.539 14.910 ( 1.514 11.445 -8.008) 14.050 15.205 ( -0.287 -2.563 2.395) 3.520 15.225 ( -0.802 -3.704 1.234) 3.986 15.294 ( 2.660 0.448 -2.937) 3.988 15.342 ( -2.576 -2.294 -2.242) 4.114 15.714 ( -0.519 -1.360 4.063) 4.316 15.806 ( -2.377 -1.938 -2.536) 3.980 15.826 ( 0.962 -1.040 0.070) 1.419 15.856 ( 1.356 -0.063 -1.457) 1.991 16.344 ( -2.566 -8.618 5.692) 10.642 16.362 ( -0.441 -6.819 1.414) 6.978 16.441 ( 1.102 -1.502 -0.861) 2.052 16.490 ( -1.059 -1.456 -3.566) 3.995 16.592 ( 0.049 0.434 2.006) 2.053 16.626 ( -0.250 0.910 -1.820) 2.050 ======================= Grid point 59 (31/40) ======================= q-point: (-0.33 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -3.883 9.747 10.259) 14.674 1.086 ( -0.684 7.891 15.261) 17.194 1.169 ( 2.131 4.607 -6.931) 8.591 1.204 ( 7.978 4.071 7.490) 11.675 1.235 ( 3.085 3.517 2.409) 5.262 1.309 ( 1.230 6.361 -7.799) 10.139 1.400 ( -2.877 5.267 -7.002) 9.222 1.466 ( -3.896 6.695 -2.718) 8.209 1.512 ( -4.420 8.115 -4.558) 10.304 1.599 ( -1.018 8.398 5.509) 10.095 1.647 ( -6.893 4.558 11.408) 14.087 1.795 ( 0.812 0.110 -2.121) 2.274 1.846 ( 3.321 1.226 0.317) 3.554 1.926 ( -4.813 6.044 0.738) 7.761 1.940 ( 2.144 2.780 -0.120) 3.513 1.953 ( 3.216 2.940 2.615) 5.082 1.977 ( -1.655 5.150 -2.382) 5.911 2.101 ( 1.746 4.405 -4.105) 6.269 2.182 ( 6.825 4.022 8.127) 11.349 2.268 ( -0.386 -0.581 -2.030) 2.146 2.353 ( -0.988 -0.917 1.169) 1.784 2.402 ( 1.576 -0.464 -2.384) 2.895 2.413 ( -0.303 -2.811 1.476) 3.189 2.467 ( 0.336 -0.983 -2.468) 2.677 2.575 ( 0.422 2.543 1.645) 3.058 2.587 ( -0.856 2.789 -0.248) 2.928 2.646 ( 0.288 -2.244 1.287) 2.603 2.659 ( -0.533 -0.229 -2.785) 2.845 2.953 ( -0.592 -1.709 1.148) 2.142 3.015 ( 3.202 -1.277 -0.699) 3.517 3.100 ( -0.293 -1.778 2.325) 2.942 3.112 ( -5.028 0.141 0.093) 5.031 3.192 ( -1.645 0.436 -0.164) 1.710 3.267 ( 0.406 -2.679 1.328) 3.018 3.292 ( -1.624 -4.075 2.987) 5.307 3.393 ( -0.742 -3.344 -3.644) 5.001 3.468 ( 0.634 -2.982 2.944) 4.238 3.520 ( 0.148 2.739 0.491) 2.787 3.536 ( 2.792 -3.144 -1.479) 4.457 3.560 ( 1.533 -1.548 -0.910) 2.362 3.639 ( -1.109 -1.752 0.806) 2.225 3.726 ( 2.476 2.254 -1.401) 3.630 3.755 ( -3.814 1.473 3.396) 5.315 3.792 ( -3.612 -3.087 -3.167) 5.710 3.853 ( 4.167 -3.556 -0.809) 5.537 3.926 ( 2.074 3.580 -3.479) 5.406 3.964 ( -4.328 -0.990 -1.170) 4.592 4.023 ( 0.300 -2.283 -0.204) 2.312 4.042 ( -1.282 -5.002 4.407) 6.789 4.088 ( -1.555 -4.902 -1.371) 5.322 4.165 ( 0.541 -0.578 4.130) 4.205 4.196 ( 2.642 1.788 1.733) 3.631 4.224 ( 0.820 -1.233 1.566) 2.156 4.238 ( -0.969 -0.078 -2.063) 2.281 4.250 ( -1.338 -0.338 -6.621) 6.764 4.318 ( -1.531 -0.329 0.686) 1.710 4.358 ( 4.474 1.723 3.200) 5.764 4.380 ( 0.034 -0.829 -4.687) 4.759 4.412 ( 2.157 -1.410 -1.036) 2.778 4.463 ( -0.487 -2.018 -6.276) 6.610 4.518 ( 3.603 0.013 1.676) 3.974 4.535 ( -0.832 0.834 -5.647) 5.768 4.599 ( 0.187 -2.219 -2.171) 3.110 4.642 ( 2.633 1.992 0.737) 3.383 4.671 ( -1.839 -0.581 -1.577) 2.491 4.728 ( -0.477 -0.961 0.964) 1.442 4.755 ( 0.155 -3.860 -0.526) 3.899 4.821 ( -0.660 -2.562 -1.256) 2.929 4.846 ( -3.126 2.044 0.722) 3.804 4.882 ( 0.526 1.145 0.648) 1.417 4.908 ( -0.418 -1.611 1.383) 2.164 4.911 ( -0.154 -0.551 5.171) 5.203 4.974 ( -0.468 -1.085 1.705) 2.074 5.007 ( 0.052 2.653 -1.053) 2.855 5.058 ( -2.647 1.263 -0.896) 3.067 5.100 ( -0.620 2.099 -0.661) 2.286 5.147 ( -0.538 1.849 -5.980) 6.282 5.177 ( 1.940 -1.971 0.630) 2.837 5.201 ( -0.865 -2.382 -5.172) 5.760 5.216 ( 4.829 -0.709 -2.011) 5.279 5.311 ( 0.888 -3.100 0.825) 3.328 5.352 ( -0.855 -3.427 -5.024) 6.141 5.455 ( -1.457 -0.863 1.483) 2.251 5.475 ( 0.177 -2.274 4.632) 5.163 5.503 ( 0.340 -0.791 1.107) 1.402 5.532 ( -5.433 1.202 0.107) 5.565 5.583 ( 6.310 -1.456 3.013) 7.142 5.644 ( 4.399 -1.031 -1.097) 4.649 5.673 ( 1.393 -4.153 1.605) 4.665 5.767 ( 0.999 -5.173 -1.209) 5.405 5.817 ( 2.156 -1.292 3.752) 4.516 5.843 ( -6.538 -1.473 -5.363) 8.583 5.905 ( -0.530 0.422 2.116) 2.222 5.942 ( -1.149 -3.341 1.401) 3.800 5.992 ( -0.927 -0.347 2.225) 2.435 6.012 ( -0.335 -2.660 0.648) 2.758 6.028 ( 0.689 -1.802 1.228) 2.287 6.115 ( 2.145 0.524 0.510) 2.267 6.150 ( -4.705 -0.309 0.355) 4.728 6.178 ( -3.104 -1.051 1.515) 3.610 6.240 ( -2.067 -0.162 -0.406) 2.112 6.269 ( -1.649 -4.050 1.663) 4.678 6.300 ( 1.721 -0.562 -0.372) 1.848 6.366 ( 0.891 -4.610 -2.799) 5.466 6.414 ( 0.025 -1.368 -2.000) 2.423 6.453 ( 1.140 1.358 2.834) 3.343 6.477 ( 4.156 -2.447 -3.304) 5.846 6.558 ( 1.120 -2.705 1.745) 3.408 6.576 ( 0.156 1.284 -7.323) 7.436 6.649 ( 2.462 0.172 -4.614) 5.233 6.689 ( -2.823 2.619 3.662) 5.314 6.744 ( -3.827 1.534 5.392) 6.788 6.760 ( -0.403 2.041 0.987) 2.303 6.797 ( 0.117 -3.428 0.816) 3.526 6.820 ( -1.826 2.907 -2.052) 3.999 6.893 ( 1.954 -0.414 -2.138) 2.926 6.935 ( -0.509 0.771 -0.544) 1.072 6.953 ( 0.070 0.784 -1.243) 1.471 6.977 ( -0.657 0.099 -1.079) 1.267 7.023 ( 0.105 1.121 -1.747) 2.078 7.186 ( 0.722 4.223 1.480) 4.533 7.232 ( 1.466 -0.993 0.165) 1.778 7.258 ( 0.647 2.738 1.162) 3.043 7.331 ( 0.540 -0.572 -2.651) 2.765 7.335 ( -1.708 -1.119 0.678) 2.152 7.371 ( -1.606 3.968 0.068) 4.281 7.397 ( 1.256 4.450 -3.237) 5.644 7.438 ( -0.706 4.777 -2.592) 5.480 7.563 ( -0.010 4.144 -0.227) 4.150 7.584 ( -0.997 3.243 2.208) 4.048 7.631 ( 2.663 1.621 -2.309) 3.880 7.688 ( 2.553 4.540 -3.181) 6.104 7.760 ( -2.632 -2.085 2.441) 4.151 7.792 ( -3.469 -2.859 0.193) 4.500 7.799 ( -0.161 -3.079 1.931) 3.638 7.858 ( -0.789 -1.446 -3.393) 3.772 8.016 ( 1.087 1.236 2.915) 3.348 8.054 ( -1.089 0.674 0.207) 1.297 8.087 ( 3.415 1.168 2.987) 4.685 8.116 ( 0.702 1.679 0.084) 1.822 8.252 ( 1.896 -0.903 2.261) 3.086 8.262 ( -2.930 -0.489 -1.567) 3.359 8.306 ( -0.040 -2.829 2.283) 3.635 8.347 ( 0.250 -0.618 -0.103) 0.675 8.376 ( -3.309 2.353 -1.286) 4.259 8.394 ( -0.457 0.828 1.549) 1.815 8.481 ( -0.489 -0.245 0.144) 0.566 8.490 ( -0.635 2.196 1.296) 2.628 8.540 ( 0.691 1.143 1.144) 1.758 8.572 ( 0.264 1.791 -0.768) 1.967 8.743 ( 1.109 0.454 1.422) 1.859 8.757 ( 1.538 1.043 1.485) 2.379 8.781 ( -1.567 1.607 -1.001) 2.458 8.828 ( 1.299 0.786 -1.323) 2.014 8.930 ( 0.613 2.450 2.069) 3.265 8.984 ( -0.198 1.112 0.573) 1.266 9.019 ( -0.420 2.660 -2.049) 3.384 9.103 ( 0.781 0.908 -4.856) 5.002 9.411 ( -1.040 -1.171 2.155) 2.664 9.453 ( 1.380 -2.372 3.473) 4.426 9.481 ( -2.495 -0.106 -0.029) 2.497 9.491 ( 0.379 -0.687 2.347) 2.474 9.551 ( -0.725 -1.495 3.138) 3.551 9.685 ( 1.103 -4.194 -4.867) 6.519 9.763 ( 0.736 6.164 4.678) 7.773 9.822 ( -0.668 3.604 -0.544) 3.705 9.977 ( 1.174 2.161 1.969) 3.150 10.013 ( -0.146 4.150 -5.010) 6.507 10.456 ( -0.505 -0.487 3.063) 3.143 10.497 ( 0.759 -2.744 2.650) 3.890 10.501 ( 0.379 -0.853 2.583) 2.746 10.523 ( 0.168 -0.059 0.806) 0.825 10.722 ( 1.844 1.923 1.814) 3.223 10.805 ( 1.658 1.379 -4.922) 5.373 10.987 ( -1.305 -3.348 1.093) 3.756 11.047 ( -2.068 -1.331 -5.357) 5.894 12.169 ( 0.321 3.497 10.421) 10.997 12.295 ( -0.742 -1.415 -0.738) 1.760 12.547 ( 2.034 3.476 -0.755) 4.098 12.628 ( 1.815 -1.379 -4.473) 5.021 13.351 ( 2.033 4.086 6.390) 7.852 13.426 ( 0.441 2.550 0.355) 2.612 13.462 ( -2.163 3.653 0.682) 4.300 13.571 ( 1.530 1.495 -3.076) 3.746 14.341 ( -1.380 -0.987 3.257) 3.673 14.447 ( -1.952 -4.680 -5.860) 7.749 14.705 ( 0.377 4.806 3.468) 5.939 14.768 ( 0.179 5.653 -1.564) 5.868 14.787 ( -0.884 8.275 3.617) 9.074 14.899 ( -2.220 10.048 -7.604) 12.795 15.190 ( 0.340 -0.777 2.436) 2.579 15.269 ( 3.045 -4.509 -0.846) 5.506 15.273 ( -3.381 -1.098 -1.178) 3.745 15.333 ( 0.934 -1.077 -1.967) 2.429 15.716 ( 0.621 -1.073 4.189) 4.368 15.787 ( 0.916 -1.239 -1.705) 2.298 15.810 ( -1.817 -0.214 0.643) 1.939 15.896 ( 1.267 -1.803 -3.647) 4.261 16.306 ( 0.698 -8.336 7.074) 10.955 16.377 ( 0.213 -6.814 1.970) 7.096 16.461 ( 1.029 -1.505 -1.370) 2.281 16.480 ( 0.194 -1.166 -3.561) 3.752 16.580 ( -0.710 0.788 2.412) 2.635 16.631 ( 0.405 0.832 -1.564) 1.817 ======================= Grid point 60 (32/40) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -3.742 12.911 9.333) 16.365 1.188 ( -1.189 9.376 10.168) 13.882 1.288 ( -1.931 7.106 -5.647) 9.280 1.431 ( 2.107 7.070 -3.810) 8.303 1.463 ( 3.802 7.281 -0.404) 8.224 1.490 ( 2.931 7.515 -3.574) 8.822 1.545 ( 0.654 3.301 3.764) 5.049 1.592 ( -0.518 10.972 2.573) 11.282 1.639 ( 0.352 8.480 -1.339) 8.593 1.697 ( -1.100 2.840 -3.449) 4.601 1.804 ( 1.539 7.465 3.245) 8.283 1.865 ( -0.160 6.398 2.602) 6.908 1.920 ( -0.018 7.303 0.467) 7.317 1.985 ( -1.577 5.163 -2.703) 6.038 2.032 ( -0.292 0.332 0.984) 1.079 2.039 ( 0.588 3.286 1.201) 3.547 2.107 ( 1.285 5.797 0.996) 6.020 2.157 ( -2.107 3.125 -1.825) 4.187 2.249 ( -2.157 -2.042 4.687) 5.549 2.305 ( 2.145 -1.268 -0.251) 2.504 2.326 ( -2.125 1.526 2.503) 3.621 2.376 ( -0.643 0.413 -1.277) 1.488 2.431 ( 0.249 -0.691 1.264) 1.462 2.452 ( 1.990 1.214 -0.716) 2.438 2.552 ( -0.561 -2.277 1.826) 2.972 2.607 ( -0.023 0.323 -1.552) 1.585 2.630 ( 0.081 0.229 0.827) 0.862 2.664 ( -0.100 -1.071 -2.825) 3.023 2.947 ( -0.303 0.905 1.483) 1.764 2.955 ( 0.249 -1.810 0.779) 1.987 3.068 ( -2.649 -5.225 2.614) 6.415 3.099 ( -3.329 -0.542 3.131) 4.602 3.128 ( 1.963 -2.856 -3.447) 4.888 3.154 ( 2.695 -0.483 -1.533) 3.138 3.296 ( 3.051 -1.812 3.868) 5.250 3.341 ( -1.508 -2.938 -0.347) 3.321 3.411 ( -0.132 -4.680 2.290) 5.212 3.427 ( 0.457 -6.069 1.438) 6.254 3.542 ( -3.514 -6.062 5.036) 8.629 3.552 ( 2.625 -3.970 -0.532) 4.789 3.592 ( -1.163 1.752 1.979) 2.887 3.625 ( 1.720 -2.672 -1.927) 3.717 3.752 ( 2.496 0.284 -1.314) 2.835 3.798 ( 0.525 -5.305 -0.527) 5.357 3.823 ( -0.472 -1.693 -4.140) 4.497 3.831 ( -3.031 -1.983 0.279) 3.633 3.865 ( -1.246 -4.753 -3.640) 6.115 3.919 ( 1.923 2.445 -3.157) 4.432 4.022 ( 3.206 -3.078 4.941) 6.646 4.072 ( -2.502 -2.486 2.461) 4.301 4.109 ( 1.023 -0.941 -2.034) 2.464 4.141 ( -2.809 -4.622 -2.846) 6.112 4.238 ( 0.554 -0.690 0.254) 0.920 4.261 ( 1.754 -2.268 -0.778) 2.971 4.283 ( -0.047 1.761 -4.540) 4.870 4.313 ( 1.287 0.088 -3.973) 4.177 4.347 ( -0.231 3.278 2.494) 4.125 4.406 ( -2.178 -1.365 -1.171) 2.824 4.458 ( 2.781 2.719 2.039) 4.391 4.483 ( -1.301 3.328 0.755) 3.652 4.521 ( -1.564 -0.387 -2.579) 3.040 4.558 ( -3.779 2.725 -4.303) 6.342 4.590 ( -0.012 2.017 -2.513) 3.223 4.646 ( 1.748 -1.120 -3.698) 4.241 4.697 ( 1.849 -3.800 3.621) 5.564 4.704 ( 0.084 0.644 0.847) 1.067 4.770 ( 0.281 -0.844 -0.955) 1.306 4.777 ( 0.186 0.973 -3.285) 3.431 4.829 ( -2.671 0.771 1.275) 3.059 4.834 ( 0.515 0.797 -3.081) 3.224 4.878 ( -0.648 -0.984 -0.117) 1.184 4.892 ( 0.893 -2.510 -0.223) 2.673 4.965 ( -1.424 -3.762 3.060) 5.054 5.000 ( -0.123 -0.109 4.467) 4.470 5.015 ( 0.943 0.459 -1.113) 1.530 5.063 ( 0.473 -1.097 -1.038) 1.583 5.137 ( -2.567 1.490 -1.838) 3.491 5.142 ( 2.519 -3.147 -2.525) 4.757 5.185 ( -0.246 -3.373 3.938) 5.191 5.247 ( 2.135 -2.055 -2.412) 3.821 5.279 ( -0.675 -1.822 -1.983) 2.776 5.352 ( 1.928 3.744 -6.100) 7.412 5.400 ( -2.697 0.815 1.633) 3.257 5.430 ( 1.260 0.099 -1.498) 1.960 5.515 ( -1.417 -2.725 0.472) 3.108 5.545 ( 2.484 -3.011 -1.404) 4.148 5.564 ( 2.784 -0.853 4.617) 5.458 5.657 ( -7.018 -0.175 -3.794) 7.980 5.678 ( 4.852 -5.886 2.605) 8.061 5.732 ( -4.589 -3.981 -3.023) 6.786 5.748 ( 2.604 -3.538 3.247) 5.463 5.765 ( -0.589 1.146 3.548) 3.775 5.819 ( 5.205 -2.767 -2.538) 6.418 5.850 ( -4.728 -2.720 -3.285) 6.367 5.932 ( -0.542 -1.868 2.224) 2.955 5.979 ( 4.722 -1.756 -0.378) 5.052 5.998 ( -2.120 -3.580 3.567) 5.480 6.008 ( -2.790 -3.698 0.463) 4.655 6.087 ( -0.232 -2.548 5.157) 5.757 6.149 ( 1.974 2.192 2.419) 3.815 6.180 ( 2.466 -3.225 0.006) 4.060 6.241 ( -1.800 -2.503 -1.267) 3.334 6.272 ( -0.735 0.942 -3.285) 3.495 6.299 ( -0.872 -2.588 -2.047) 3.413 6.414 ( -2.567 0.906 4.400) 5.174 6.476 ( 1.049 2.270 4.936) 5.533 6.546 ( 3.130 -0.319 -1.044) 3.315 6.559 ( -0.466 1.894 -2.904) 3.498 6.614 ( -0.292 0.038 0.768) 0.822 6.646 ( 1.184 -0.346 -3.976) 4.163 6.692 ( 0.817 -0.953 2.405) 2.713 6.712 ( -4.784 -1.495 -1.894) 5.358 6.751 ( 0.372 0.221 3.968) 3.992 6.779 ( 2.370 -0.619 0.677) 2.541 6.821 ( 1.796 -1.233 -8.663) 8.933 6.847 ( -2.567 -2.551 -4.772) 5.989 6.920 ( 0.266 -1.476 0.514) 1.586 6.950 ( 0.236 -1.634 -2.635) 3.109 7.025 ( -1.114 1.924 0.174) 2.230 7.035 ( 1.417 0.476 -0.503) 1.577 7.162 ( -2.540 -6.067 1.734) 6.802 7.198 ( 1.263 -4.177 -1.514) 4.619 7.290 ( 2.616 1.024 1.389) 3.134 7.318 ( -0.746 1.064 -1.313) 1.847 7.395 ( -0.640 4.654 2.970) 5.558 7.464 ( -1.049 3.251 -1.075) 3.581 7.484 ( 0.474 5.350 0.453) 5.390 7.533 ( -1.161 3.591 -2.848) 4.728 7.641 ( -0.822 0.612 2.072) 2.311 7.662 ( -0.374 1.565 -1.281) 2.056 7.678 ( 2.242 -0.131 1.703) 2.819 7.696 ( -0.617 1.255 -1.092) 1.774 7.724 ( 1.424 0.675 1.866) 2.442 7.771 ( 1.439 2.796 -1.138) 3.344 7.796 ( -1.591 0.714 -0.747) 1.897 7.828 ( -1.010 4.217 -3.626) 5.652 8.056 ( -0.156 1.101 2.924) 3.128 8.077 ( 1.729 2.455 2.056) 3.640 8.124 ( 0.167 -1.638 2.886) 3.323 8.168 ( -2.524 -0.862 -0.092) 2.669 8.225 ( 3.406 1.513 2.750) 4.631 8.271 ( -0.162 0.338 -1.311) 1.363 8.314 ( 2.279 2.866 1.282) 3.880 8.351 ( -4.149 3.457 -2.104) 5.796 8.398 ( -2.867 3.087 2.792) 5.054 8.434 ( 1.101 2.710 -0.703) 3.009 8.507 ( 0.452 2.791 0.428) 2.860 8.528 ( 0.637 3.724 -0.436) 3.803 8.600 ( 0.393 2.433 1.552) 2.912 8.609 ( -1.273 2.545 -0.066) 2.846 8.731 ( 0.634 -2.261 1.368) 2.717 8.760 ( 0.441 0.518 -1.358) 1.519 8.801 ( 0.748 -1.295 1.076) 1.842 8.852 ( -0.395 -0.198 -3.004) 3.036 9.014 ( -1.248 4.653 4.630) 6.681 9.028 ( 1.444 2.666 3.936) 4.968 9.120 ( -1.146 4.184 -5.070) 6.673 9.135 ( 0.793 3.475 -5.010) 6.148 9.366 ( -1.373 -1.913 3.078) 3.875 9.394 ( 1.054 -2.072 0.190) 2.333 9.442 ( -0.108 -1.912 3.173) 3.706 9.463 ( -0.640 -1.806 1.284) 2.306 9.566 ( 2.439 -0.637 0.156) 2.526 9.584 ( -1.645 -4.259 -1.530) 4.815 9.877 ( 0.226 3.532 2.925) 4.592 9.896 ( -0.014 3.582 1.149) 3.761 9.997 ( -0.407 -0.439 1.346) 1.473 10.046 ( 0.397 -2.055 -2.611) 3.347 10.433 ( -0.204 -0.654 3.126) 3.200 10.477 ( 0.071 -1.075 -0.364) 1.137 10.491 ( 0.183 -0.404 2.860) 2.894 10.531 ( -0.146 -0.228 -0.857) 0.898 10.791 ( 0.091 1.055 1.293) 1.671 10.853 ( 0.752 0.497 -3.323) 3.444 10.928 ( -0.365 0.762 0.128) 0.855 10.981 ( -0.474 0.125 -4.024) 4.054 12.249 ( -0.663 5.122 7.995) 9.518 12.309 ( 0.708 1.838 3.158) 3.721 12.598 ( 0.545 -1.722 -3.398) 3.848 12.621 ( -0.384 -0.310 -6.472) 6.491 13.449 ( -0.292 5.021 3.991) 6.421 13.507 ( -0.042 3.007 0.834) 3.121 13.539 ( 0.114 4.049 1.360) 4.272 13.632 ( 0.637 1.869 -5.405) 5.754 14.326 ( 0.084 -0.103 1.422) 1.428 14.360 ( -0.330 -0.842 -2.120) 2.305 14.845 ( 0.663 6.470 3.793) 7.529 14.905 ( 0.157 5.663 -2.462) 6.177 14.912 ( -1.987 6.267 6.261) 9.078 15.043 ( 1.882 3.696 -6.629) 7.820 15.190 ( -3.129 -2.514 2.209) 4.581 15.200 ( -0.787 -0.622 -0.582) 1.159 15.245 ( 3.220 0.074 0.444) 3.251 15.324 ( 0.259 0.818 -6.035) 6.096 15.700 ( -0.251 -1.551 4.227) 4.510 15.772 ( 0.027 -0.801 -1.903) 2.065 15.805 ( 1.198 -2.227 -1.098) 2.757 15.824 ( -1.346 -0.571 -1.637) 2.195 16.146 ( 1.215 -8.977 5.074) 10.383 16.199 ( -0.582 -8.568 -0.773) 8.622 16.436 ( -0.845 -0.464 0.364) 1.030 16.465 ( 0.417 -1.134 -2.634) 2.898 16.595 ( 0.252 0.487 2.488) 2.548 16.634 ( -0.108 -0.256 -1.544) 1.569 ======================= Grid point 61 (33/40) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 2.131 11.947 9.615) 15.483 1.213 ( 2.215 9.041 7.590) 12.010 1.268 ( 0.650 7.102 -2.839) 7.676 1.396 ( -4.471 9.594 2.540) 10.885 1.443 ( -3.209 11.983 3.069) 12.779 1.490 ( -1.717 7.032 -5.177) 8.899 1.565 ( 0.171 4.548 -6.181) 7.676 1.620 ( -0.843 4.199 -7.150) 8.335 1.697 ( 7.598 3.745 5.091) 9.883 1.751 ( 3.623 9.260 0.327) 9.949 1.817 ( -2.681 4.667 -0.941) 5.463 1.862 ( 1.352 4.456 3.817) 6.022 1.882 ( -3.766 6.823 -0.119) 7.795 1.952 ( -2.407 3.484 -2.060) 4.709 2.000 ( 0.070 5.096 2.551) 5.700 2.065 ( 0.049 -0.122 -0.891) 0.900 2.139 ( 2.528 3.412 4.646) 6.294 2.179 ( 4.118 5.152 0.322) 6.603 2.195 ( -2.506 5.633 3.000) 6.856 2.278 ( -3.223 -0.551 -0.032) 3.270 2.337 ( 1.343 0.411 1.952) 2.405 2.371 ( 0.936 -1.157 1.510) 2.120 2.425 ( -1.021 0.798 -0.346) 1.342 2.459 ( -1.448 0.278 -1.993) 2.479 2.562 ( 1.174 -2.130 1.554) 2.886 2.599 ( -0.428 -0.035 0.335) 0.544 2.639 ( 0.421 0.104 0.967) 1.060 2.663 ( 0.105 -1.285 -3.205) 3.455 2.915 ( -0.790 0.735 2.709) 2.916 2.973 ( -1.691 -2.960 -1.646) 3.786 3.037 ( 0.339 -3.071 3.491) 4.662 3.072 ( 3.055 -2.007 0.156) 3.659 3.174 ( 3.111 -1.195 1.451) 3.635 3.233 ( 0.860 -1.512 -1.642) 2.392 3.284 ( -2.449 -2.447 1.535) 3.787 3.314 ( -3.349 -4.817 -2.709) 6.462 3.379 ( -2.021 -6.463 2.407) 7.187 3.414 ( 0.537 -3.345 1.800) 3.836 3.528 ( 0.084 -0.875 4.132) 4.225 3.578 ( 1.329 -1.403 -2.839) 3.435 3.589 ( 2.974 -6.142 2.641) 7.317 3.655 ( -1.635 -0.361 5.121) 5.388 3.747 ( -2.159 -1.879 -3.545) 4.556 3.797 ( -0.002 -1.587 -6.353) 6.548 3.821 ( 1.749 -1.370 0.158) 2.227 3.841 ( 2.261 -5.614 -0.829) 6.109 3.900 ( -3.900 -7.010 5.945) 9.984 3.930 ( 5.052 -1.687 -4.692) 7.098 4.005 ( -5.180 -4.721 -3.653) 7.903 4.043 ( 1.976 1.181 -2.200) 3.184 4.126 ( 4.083 -1.394 1.995) 4.754 4.166 ( -0.216 -0.949 -0.222) 0.999 4.224 ( -1.497 3.209 -5.550) 6.583 4.245 ( 0.234 -0.612 0.016) 0.655 4.282 ( -3.997 -1.089 0.749) 4.209 4.317 ( -1.921 -0.245 -1.129) 2.241 4.355 ( 0.337 1.246 -0.801) 1.520 4.371 ( 2.108 2.764 0.809) 3.569 4.406 ( -3.299 -0.165 -1.358) 3.571 4.476 ( -1.000 1.146 1.572) 2.187 4.518 ( 0.549 2.632 -3.920) 4.753 4.534 ( 1.492 0.312 -1.922) 2.453 4.575 ( -0.780 -0.668 -0.264) 1.061 4.668 ( -0.419 1.565 1.498) 2.207 4.694 ( -1.039 1.066 -5.715) 5.906 4.728 ( 2.374 1.783 -2.882) 4.138 4.762 ( -1.806 -0.720 1.600) 2.518 4.803 ( 0.897 -0.537 -0.683) 1.249 4.811 ( 0.968 -3.560 3.808) 5.302 4.856 ( 3.286 -0.670 1.154) 3.547 4.886 ( 0.456 -3.314 1.575) 3.698 4.915 ( -1.345 -2.199 0.830) 2.709 4.954 ( 1.782 -1.323 -1.287) 2.565 5.003 ( 0.090 0.803 -1.497) 1.702 5.065 ( 2.704 -4.436 4.925) 7.159 5.077 ( -1.580 1.861 0.027) 2.441 5.092 ( 1.578 -0.744 -2.993) 3.465 5.155 ( 0.552 -1.459 -0.747) 1.730 5.226 ( 0.966 -2.121 -0.226) 2.341 5.236 ( -2.891 -0.305 -5.543) 6.259 5.261 ( -3.363 2.006 -2.989) 4.926 5.312 ( -2.294 2.651 -6.057) 6.998 5.395 ( 1.694 -2.573 1.435) 3.398 5.444 ( -1.226 -2.264 0.242) 2.586 5.469 ( -1.490 -2.187 0.746) 2.750 5.537 ( 0.013 -0.120 0.692) 0.702 5.559 ( -0.262 0.332 -0.786) 0.892 5.576 ( -1.663 -2.695 -0.984) 3.316 5.690 ( -3.020 -2.368 2.041) 4.347 5.728 ( 2.234 -3.864 1.538) 4.721 5.745 ( -1.605 -0.152 0.501) 1.688 5.826 ( 3.986 -3.026 1.132) 5.131 5.831 ( 3.034 -3.256 1.064) 4.576 5.878 ( -0.492 -3.449 -2.334) 4.194 5.903 ( -5.061 -1.672 0.521) 5.355 5.994 ( -2.605 -6.405 1.592) 7.096 6.015 ( 10.255 -2.879 0.180) 10.653 6.069 ( -1.409 -2.532 7.443) 7.987 6.093 ( 0.854 3.469 3.134) 4.752 6.174 ( 4.317 -2.753 0.390) 5.135 6.210 ( -0.021 -1.411 0.349) 1.454 6.231 ( -0.267 -3.569 -1.398) 3.842 6.243 ( -0.713 -0.478 -6.558) 6.614 6.319 ( 1.390 -1.800 -0.659) 2.368 6.380 ( -0.480 1.822 1.905) 2.680 6.438 ( -3.707 2.754 2.358) 5.185 6.525 ( -0.457 1.704 1.377) 2.238 6.571 ( -3.477 -0.976 1.175) 3.798 6.615 ( -0.721 -1.331 -2.272) 2.730 6.654 ( 0.114 1.007 -3.823) 3.956 6.677 ( 1.526 -1.536 -3.019) 3.715 6.720 ( 3.450 2.886 2.802) 5.299 6.770 ( 0.858 -0.672 5.468) 5.576 6.796 ( -2.641 -1.421 -4.047) 5.037 6.806 ( 1.566 -1.591 -3.469) 4.125 6.874 ( -1.038 -1.321 -2.830) 3.291 6.917 ( 3.182 -2.768 -2.055) 4.692 6.963 ( 0.142 -3.376 -1.510) 3.701 6.992 ( -2.327 -1.087 -0.088) 2.570 7.016 ( -2.245 0.077 -0.555) 2.313 7.146 ( 1.311 -5.124 -0.118) 5.290 7.193 ( -1.627 -2.634 -1.625) 3.496 7.320 ( 0.481 2.687 2.821) 3.926 7.353 ( 2.431 -1.154 -2.491) 3.667 7.381 ( -0.321 4.990 2.588) 5.630 7.403 ( -3.315 4.269 1.184) 5.533 7.495 ( 2.104 3.450 -1.761) 4.408 7.540 ( -0.448 4.643 -1.452) 4.885 7.631 ( -0.226 1.614 1.840) 2.458 7.649 ( -0.139 2.058 -1.756) 2.708 7.698 ( 0.091 2.906 2.877) 4.090 7.714 ( 0.684 -0.545 0.323) 0.932 7.731 ( -0.922 -3.035 1.811) 3.652 7.773 ( 0.520 4.599 -3.701) 5.926 7.811 ( 0.980 1.291 0.835) 1.823 7.861 ( 3.357 2.700 -3.074) 5.292 8.045 ( -1.151 0.428 2.728) 2.992 8.087 ( -1.224 2.062 -1.046) 2.616 8.123 ( 0.349 1.020 2.548) 2.767 8.153 ( 0.391 0.886 3.648) 3.775 8.225 ( -1.284 1.378 -1.887) 2.666 8.267 ( 0.139 -0.449 -0.008) 0.470 8.307 ( -2.093 2.034 1.054) 3.103 8.338 ( -1.406 1.393 -0.274) 1.998 8.402 ( 5.851 3.151 2.481) 7.093 8.457 ( 1.414 2.097 0.281) 2.544 8.510 ( 0.587 2.664 -0.818) 2.847 8.549 ( -3.233 3.462 1.047) 4.851 8.565 ( -0.052 2.990 2.024) 3.611 8.590 ( -0.701 1.494 -0.393) 1.696 8.733 ( 0.344 0.247 1.337) 1.403 8.782 ( -0.135 -0.688 0.505) 0.864 8.811 ( 0.333 -0.461 -0.685) 0.890 8.830 ( -0.958 -0.001 -3.441) 3.572 8.995 ( -0.515 4.089 4.014) 5.753 9.035 ( -0.367 1.996 0.529) 2.098 9.110 ( 0.612 4.996 -2.456) 5.600 9.157 ( 0.292 4.698 -4.841) 6.752 9.351 ( 1.525 -2.759 3.025) 4.369 9.417 ( -2.076 -1.761 2.225) 3.516 9.435 ( 1.381 -0.750 3.211) 3.575 9.491 ( 2.228 -3.006 1.990) 4.238 9.530 ( -2.216 -2.867 -1.311) 3.853 9.586 ( -0.778 -2.534 -1.613) 3.103 9.877 ( -0.206 3.915 2.935) 4.897 9.900 ( 0.165 3.227 0.852) 3.341 9.991 ( 0.047 0.053 1.397) 1.399 10.047 ( -0.320 -2.158 -2.487) 3.308 10.434 ( 0.327 -0.623 3.083) 3.163 10.480 ( 0.085 -1.694 1.605) 2.335 10.489 ( -0.410 0.216 0.959) 1.065 10.525 ( -0.239 -0.035 -0.872) 0.905 10.776 ( -0.794 1.193 0.189) 1.446 10.828 ( -2.199 1.918 -4.693) 5.526 10.933 ( 1.052 -0.246 3.264) 3.438 11.016 ( 2.004 -0.377 -4.699) 5.122 12.250 ( 0.622 5.378 8.211) 9.835 12.315 ( -0.356 1.434 3.305) 3.620 12.589 ( -0.764 -1.585 -3.905) 4.283 12.608 ( -0.736 0.874 -6.408) 6.509 13.445 ( -0.025 5.494 4.089) 6.849 13.497 ( -0.628 3.331 1.565) 3.733 13.550 ( 0.693 3.263 -0.234) 3.344 13.623 ( -1.262 2.701 -4.559) 5.448 14.329 ( 0.138 -0.597 1.861) 1.959 14.370 ( 0.910 -1.645 -2.645) 3.245 14.832 ( -1.006 6.190 3.707) 7.285 14.887 ( -0.532 5.739 -1.162) 5.880 14.953 ( 3.822 6.738 4.444) 8.931 15.103 ( 0.560 2.730 -3.983) 4.861 15.128 ( -0.066 -4.425 0.581) 4.463 15.160 ( -2.632 2.020 -1.672) 3.716 15.287 ( 0.653 -0.457 -0.072) 0.800 15.332 ( 0.028 1.184 -4.993) 5.132 15.676 ( -0.566 -2.110 3.418) 4.056 15.754 ( -2.550 -2.934 -2.584) 4.667 15.810 ( 1.966 -0.176 0.838) 2.144 15.854 ( 1.166 0.105 -1.890) 2.223 16.146 ( -1.286 -8.773 5.588) 10.481 16.192 ( 0.166 -8.561 -1.178) 8.643 16.427 ( 0.234 -0.208 0.260) 0.407 16.463 ( -0.410 -1.091 -2.741) 2.978 16.598 ( -0.008 0.296 2.370) 2.388 16.633 ( 0.002 -0.116 -1.351) 1.356 ======================= Grid point 62 (34/40) ======================= q-point: (-0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 0.830 9.776 4.372) 10.741 1.243 ( 0.055 8.043 2.321) 8.372 1.309 ( 1.109 8.122 2.122) 8.468 1.368 ( 2.648 10.585 4.435) 11.778 1.400 ( 0.501 9.587 5.630) 11.129 1.453 ( -2.133 7.572 -9.191) 12.099 1.511 ( -0.646 4.498 1.227) 4.707 1.618 ( -1.867 8.060 -4.419) 9.380 1.720 ( -4.548 7.220 2.137) 8.796 1.762 ( -2.671 4.836 5.306) 7.660 1.793 ( -3.322 6.558 -1.118) 7.436 1.833 ( 3.380 7.644 0.166) 8.359 1.883 ( 3.729 3.036 0.572) 4.842 1.983 ( 3.317 1.931 -1.739) 4.214 2.018 ( -0.713 2.542 0.317) 2.659 2.051 ( -0.563 2.656 -0.061) 2.716 2.123 ( -2.154 6.140 2.023) 6.814 2.204 ( -1.899 4.575 0.242) 4.959 2.246 ( 2.641 -0.406 -1.366) 3.001 2.253 ( 2.542 1.915 2.690) 4.168 2.366 ( 0.868 1.940 1.416) 2.554 2.381 ( -1.965 1.406 2.820) 3.714 2.392 ( 0.937 -0.999 -0.858) 1.616 2.442 ( 0.095 -0.923 -0.641) 1.128 2.568 ( -0.643 -2.999 1.778) 3.545 2.602 ( 0.511 -0.106 -0.646) 0.831 2.640 ( -0.659 0.315 0.062) 0.733 2.662 ( 0.127 -0.469 -2.383) 2.432 2.917 ( 0.879 -1.611 2.494) 3.096 2.966 ( 1.402 -1.852 -0.832) 2.467 3.057 ( 0.466 -1.858 0.807) 2.079 3.121 ( 0.789 -1.302 -4.516) 4.766 3.165 ( -4.431 -4.015 4.297) 7.363 3.207 ( -3.745 -1.387 0.843) 4.082 3.237 ( 1.023 0.114 1.707) 1.993 3.313 ( 4.259 -4.152 -0.922) 6.019 3.384 ( 1.323 -4.515 4.052) 6.209 3.432 ( 0.295 -5.961 0.157) 5.970 3.511 ( -0.727 -1.784 1.452) 2.412 3.580 ( 0.413 1.276 0.782) 1.552 3.611 ( -2.537 -0.575 6.225) 6.747 3.673 ( -3.407 -7.723 -4.819) 9.720 3.718 ( 4.035 -5.349 -1.814) 6.941 3.750 ( -0.465 -2.373 5.494) 6.003 3.813 ( -0.429 -1.862 -3.271) 3.788 3.881 ( 1.190 -4.260 -4.452) 6.276 3.908 ( 0.190 -3.215 2.300) 3.958 3.926 ( -3.270 -3.343 -1.961) 5.071 4.001 ( -0.789 -0.891 -0.799) 1.434 4.050 ( 2.245 -2.420 -5.447) 6.370 4.130 ( -3.746 1.459 2.509) 4.739 4.172 ( -0.191 -1.081 -1.427) 1.800 4.195 ( 3.419 -2.119 -1.361) 4.247 4.252 ( -0.882 1.581 -0.418) 1.858 4.268 ( 1.178 -1.073 -1.584) 2.247 4.323 ( 1.542 1.101 -2.539) 3.168 4.334 ( -0.787 0.107 1.626) 1.809 4.395 ( 2.592 -0.423 -0.425) 2.660 4.426 ( 0.942 3.186 1.908) 3.831 4.459 ( 0.082 1.086 -3.769) 3.923 4.547 ( 3.291 0.829 -5.164) 6.180 4.557 ( 0.338 -0.205 -1.345) 1.402 4.590 ( 0.712 1.232 0.935) 1.702 4.647 ( -1.452 -0.342 -4.216) 4.472 4.677 ( -0.343 0.900 0.512) 1.091 4.729 ( -1.725 0.321 3.397) 3.823 4.752 ( 0.251 4.394 -5.730) 7.225 4.785 ( -1.361 -0.276 0.070) 1.390 4.831 ( 0.176 -2.136 3.972) 4.514 4.865 ( 0.510 -1.206 2.967) 3.243 4.897 ( -0.559 -1.341 -2.335) 2.750 4.916 ( -2.463 -1.183 1.336) 3.042 4.977 ( 0.390 1.421 -0.162) 1.482 4.999 ( 0.827 -4.178 -2.960) 5.187 5.052 ( -3.070 -3.040 0.273) 4.329 5.076 ( -0.592 -2.808 -1.200) 3.111 5.101 ( -0.845 -2.217 0.913) 2.542 5.155 ( -0.386 -0.429 -0.929) 1.094 5.192 ( 1.881 -3.645 -0.225) 4.108 5.215 ( 0.632 2.930 -0.040) 2.998 5.258 ( 1.664 2.263 -3.153) 4.223 5.319 ( 0.773 1.333 -4.676) 4.923 5.411 ( -0.490 -3.063 0.617) 3.162 5.433 ( 1.318 -2.613 0.035) 2.927 5.469 ( 1.827 -3.547 1.119) 4.144 5.525 ( 1.191 -1.106 0.492) 1.698 5.553 ( -3.898 -0.355 -0.331) 3.928 5.595 ( 0.930 -1.499 -2.563) 3.111 5.657 ( 3.928 1.296 3.293) 5.287 5.741 ( 2.769 -0.073 0.037) 2.770 5.792 ( 0.459 -1.869 4.662) 5.044 5.800 ( -4.511 -2.752 -1.627) 5.529 5.857 ( 0.498 -5.549 -1.291) 5.719 5.865 ( -3.655 -3.341 -1.582) 5.199 5.917 ( 2.038 -5.396 -0.053) 5.768 5.947 ( 3.027 -1.136 1.538) 3.581 6.009 ( -5.827 -0.674 2.959) 6.570 6.076 ( 0.368 -3.411 6.994) 7.790 6.137 ( -4.155 -0.549 1.088) 4.330 6.149 ( -0.335 -0.545 -1.502) 1.633 6.175 ( -3.769 -2.974 1.982) 5.195 6.248 ( 1.377 -0.202 -5.330) 5.509 6.262 ( 1.035 -3.244 0.971) 3.541 6.330 ( -0.079 0.029 -4.186) 4.187 6.405 ( 2.755 0.710 3.121) 4.223 6.429 ( 1.707 0.117 2.211) 2.795 6.525 ( 1.531 3.239 0.869) 3.687 6.527 ( -0.177 -0.363 1.396) 1.454 6.614 ( 0.470 -0.415 -3.880) 3.930 6.662 ( -0.192 0.252 -5.782) 5.790 6.681 ( -0.009 -3.640 3.624) 5.136 6.731 ( -2.167 1.825 -1.596) 3.252 6.763 ( 0.001 -0.448 1.296) 1.372 6.785 ( -1.117 -1.434 2.411) 3.019 6.832 ( -1.389 -0.874 -6.213) 6.426 6.860 ( 3.020 -1.323 -0.672) 3.365 6.907 ( -2.346 -3.199 -1.736) 4.331 6.964 ( -0.949 -0.685 -0.244) 1.195 6.994 ( 1.524 0.506 -1.710) 2.346 7.020 ( 2.473 -1.556 -0.535) 2.971 7.173 ( 0.254 -3.950 -1.785) 4.342 7.186 ( 1.674 -4.503 -1.465) 5.022 7.281 ( -2.933 -0.700 3.765) 4.824 7.345 ( -1.569 3.144 1.111) 3.685 7.383 ( 1.724 5.861 0.553) 6.135 7.437 ( 2.822 2.023 -0.234) 3.480 7.497 ( -2.291 4.429 -2.204) 5.452 7.547 ( 1.471 3.664 -2.062) 4.454 7.634 ( 0.804 2.516 0.212) 2.649 7.657 ( 0.409 1.000 -1.193) 1.609 7.686 ( -1.916 -1.964 3.042) 4.097 7.690 ( -0.504 3.842 2.345) 4.530 7.736 ( 0.036 -0.570 1.384) 1.498 7.765 ( -1.200 1.283 -1.677) 2.429 7.818 ( -0.498 3.125 -0.407) 3.190 7.876 ( -2.189 2.604 -3.886) 5.164 8.040 ( 1.214 0.388 3.083) 3.336 8.069 ( -0.813 0.510 0.929) 1.336 8.127 ( -0.085 1.574 1.290) 2.037 8.156 ( 1.532 2.623 2.594) 3.995 8.223 ( -1.821 -0.815 -0.106) 1.998 8.260 ( 0.399 0.991 0.501) 1.180 8.283 ( 1.104 0.673 1.357) 1.874 8.370 ( 3.298 3.180 -1.643) 4.867 8.439 ( -2.937 2.932 -1.064) 4.285 8.459 ( -3.038 4.215 0.227) 5.200 8.487 ( 0.913 1.540 1.228) 2.171 8.553 ( -1.070 2.668 2.139) 3.583 8.567 ( 3.177 3.244 -0.279) 4.549 8.598 ( 1.372 1.412 -0.723) 2.097 8.733 ( -0.778 -1.573 4.982) 5.282 8.756 ( -0.700 -0.653 -0.869) 1.293 8.803 ( -0.665 0.370 -1.757) 1.914 8.841 ( 1.159 0.165 -2.241) 2.528 8.999 ( 0.929 3.442 3.006) 4.664 9.033 ( -0.295 3.080 1.574) 3.472 9.114 ( -0.021 5.445 -3.370) 6.403 9.153 ( -0.456 3.303 -4.171) 5.340 9.370 ( -1.493 -2.311 1.327) 3.055 9.400 ( 1.448 -2.273 3.393) 4.333 9.457 ( -0.589 -1.700 2.515) 3.092 9.483 ( -0.102 -1.160 1.666) 2.033 9.518 ( -0.438 -1.290 -0.158) 1.372 9.587 ( 1.295 -4.703 -1.680) 5.159 9.874 ( -0.053 3.997 3.113) 5.067 9.900 ( -0.176 3.370 0.940) 3.503 9.997 ( 0.341 -0.663 1.625) 1.788 10.041 ( -0.040 -1.305 -2.654) 2.957 10.438 ( -0.191 -0.760 3.071) 3.170 10.479 ( -0.291 -1.257 -0.406) 1.353 10.482 ( 0.363 -0.050 3.215) 3.235 10.528 ( 0.384 -0.046 -1.251) 1.309 10.772 ( 0.703 2.323 0.201) 2.435 10.823 ( 1.580 1.154 -3.637) 4.129 10.937 ( -0.713 -0.707 2.895) 3.064 11.021 ( -1.553 -0.477 -5.444) 5.681 12.261 ( -0.065 4.857 7.914) 9.286 12.302 ( -0.407 1.996 3.951) 4.446 12.581 ( 0.412 -0.624 -4.058) 4.126 12.613 ( 1.070 0.185 -6.225) 6.319 13.449 ( 0.258 5.010 4.100) 6.479 13.498 ( 0.672 3.799 1.326) 4.079 13.547 ( -0.845 4.066 0.203) 4.157 13.615 ( 0.707 2.436 -4.175) 4.885 14.327 ( -0.247 -0.489 1.663) 1.750 14.375 ( -0.545 -2.271 -2.786) 3.636 14.827 ( 0.486 6.178 3.901) 7.323 14.892 ( 0.965 5.579 -2.105) 6.041 14.969 ( -2.804 6.833 6.127) 9.597 15.063 ( -2.754 4.003 -4.002) 6.295 15.147 ( 3.668 -5.305 -0.693) 6.487 15.190 ( 2.607 1.583 -3.701) 4.796 15.257 ( -2.925 -0.056 1.985) 3.535 15.332 ( -0.311 1.055 -4.215) 4.356 15.681 ( 0.721 -2.204 2.832) 3.660 15.750 ( 2.346 -2.317 -1.783) 3.749 15.809 ( -1.984 0.161 0.531) 2.060 15.862 ( -0.721 -0.868 -2.457) 2.704 16.124 ( 0.012 -8.081 6.010) 10.071 16.204 ( 0.409 -8.699 -0.679) 8.735 16.438 ( 0.591 -0.695 -0.267) 0.950 16.459 ( 0.054 -0.870 -2.756) 2.890 16.594 ( -0.275 0.544 2.547) 2.619 16.635 ( 0.120 -0.231 -1.297) 1.323 ======================= Grid point 63 (35/40) ======================= q-point: ( 0.00 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.657 9.511 2.925) 9.972 1.404 ( -2.671 11.818 8.855) 15.007 1.456 ( -1.781 8.300 -2.176) 8.763 1.580 ( 0.594 4.311 -0.007) 4.352 1.604 ( 2.658 4.038 -0.109) 4.836 1.627 ( 3.046 6.187 -2.102) 7.209 1.660 ( 0.291 6.744 -1.268) 6.869 1.716 ( -1.591 2.906 -4.694) 5.746 1.782 ( -3.275 6.264 5.179) 8.763 1.817 ( 2.938 5.071 3.374) 6.763 1.916 ( 2.422 1.338 0.781) 2.875 1.931 ( -0.497 0.820 -0.292) 1.002 1.971 ( -2.072 -1.933 3.874) 4.800 2.026 ( 0.002 -0.160 -1.028) 1.041 2.088 ( 2.946 4.395 0.947) 5.375 2.114 ( -0.914 3.623 -1.592) 4.061 2.177 ( -0.655 1.053 1.653) 2.066 2.198 ( -0.622 1.382 -0.120) 1.521 2.234 ( -2.539 -0.136 1.455) 2.929 2.292 ( 1.028 0.054 -2.062) 2.305 2.353 ( -0.422 0.138 1.953) 2.003 2.372 ( -0.707 -0.897 -0.214) 1.162 2.419 ( 0.555 -0.767 2.610) 2.776 2.463 ( 0.600 -0.777 -1.757) 2.013 2.521 ( -0.042 -0.242 3.395) 3.404 2.594 ( -0.223 -1.157 -1.202) 1.683 2.612 ( 0.126 -2.758 -1.406) 3.098 2.623 ( -0.111 -2.395 -2.673) 3.591 2.916 ( 1.642 -1.405 4.749) 5.217 2.960 ( -0.518 -0.952 0.647) 1.262 2.993 ( -1.868 -0.484 2.899) 3.483 3.059 ( 0.633 -1.072 -1.791) 2.181 3.116 ( -1.460 -0.738 0.902) 1.868 3.158 ( 1.550 0.638 -2.827) 3.287 3.203 ( -0.111 -3.945 4.334) 5.861 3.262 ( -1.338 -1.285 -0.900) 2.062 3.320 ( 0.274 -3.845 1.772) 4.242 3.342 ( 1.186 -3.810 0.140) 3.993 3.443 ( -2.208 -3.942 4.869) 6.642 3.477 ( -0.223 -4.291 -0.466) 4.322 3.568 ( 2.146 -1.294 -1.883) 3.134 3.642 ( 1.975 -4.867 -2.889) 5.994 3.673 ( -2.715 3.689 5.052) 6.819 3.722 ( 1.874 -2.119 0.123) 2.832 3.772 ( 0.680 -0.088 -4.043) 4.101 3.795 ( 0.017 -1.067 -5.683) 5.782 3.808 ( -0.183 -2.944 5.770) 6.480 3.915 ( 2.810 -6.013 -0.725) 6.677 3.968 ( -0.092 -1.297 -4.334) 4.525 4.031 ( -1.005 -4.392 -6.467) 7.882 4.081 ( -5.560 3.574 2.059) 6.923 4.126 ( 2.077 2.836 -2.306) 4.204 4.226 ( -0.635 1.067 1.053) 1.628 4.280 ( -1.332 2.453 1.333) 3.093 4.310 ( 1.858 0.267 -3.614) 4.072 4.326 ( 2.160 0.655 -0.829) 2.405 4.365 ( 0.115 -1.437 0.459) 1.513 4.382 ( 0.001 -0.720 0.336) 0.795 4.475 ( -1.360 -0.213 1.845) 2.301 4.530 ( -2.600 -0.412 -1.001) 2.816 4.550 ( 2.663 0.813 0.492) 2.828 4.567 ( -0.177 -0.632 -2.640) 2.721 4.645 ( 1.984 1.312 1.886) 3.036 4.658 ( -1.105 1.019 -0.415) 1.559 4.663 ( 2.435 1.608 -2.209) 3.660 4.692 ( -2.599 -1.723 -3.146) 4.430 4.721 ( -1.161 -2.802 1.449) 3.362 4.777 ( 0.988 0.205 2.064) 2.298 4.817 ( 0.201 -1.298 -2.663) 2.969 4.846 ( -0.373 -1.883 -0.305) 1.944 4.877 ( -0.476 2.381 1.702) 2.965 4.898 ( -0.585 -1.318 -2.892) 3.231 4.921 ( -4.388 3.160 -0.723) 5.456 4.976 ( 1.016 0.115 1.718) 2.000 5.026 ( 1.724 1.059 1.004) 2.259 5.079 ( 0.866 -0.337 -3.117) 3.253 5.120 ( -5.956 -0.793 -1.905) 6.304 5.129 ( 4.866 -2.849 -2.152) 6.035 5.184 ( 2.715 0.799 0.614) 2.896 5.205 ( -0.316 5.271 -4.288) 6.802 5.299 ( -1.614 3.832 4.257) 5.951 5.383 ( 0.299 -2.866 2.561) 3.856 5.400 ( 3.836 0.494 -2.751) 4.746 5.426 ( -3.135 -1.382 0.538) 3.468 5.447 ( 0.156 -3.131 0.419) 3.162 5.482 ( 2.075 -0.355 -0.939) 2.305 5.536 ( -3.274 -5.552 0.278) 6.452 5.571 ( 4.291 -3.616 -3.489) 6.608 5.609 ( 0.652 -1.413 3.420) 3.757 5.665 ( -1.552 -3.576 -1.854) 4.317 5.716 ( -1.651 -2.270 2.706) 3.899 5.743 ( 3.399 1.155 -0.767) 3.671 5.791 ( -0.183 -0.600 -1.268) 1.415 5.814 ( -3.555 -0.920 -2.269) 4.317 5.875 ( 3.752 -4.046 1.039) 5.615 5.913 ( -1.333 -4.776 -1.682) 5.236 5.978 ( -0.596 3.246 3.352) 4.704 6.033 ( -2.213 2.068 -0.161) 3.033 6.060 ( 1.203 2.087 3.693) 4.409 6.103 ( -0.883 -1.435 1.256) 2.102 6.202 ( 0.299 1.802 -0.548) 1.907 6.219 ( -0.066 -1.844 -2.710) 3.279 6.236 ( 0.630 0.549 2.249) 2.399 6.319 ( -2.166 1.889 -5.751) 6.429 6.374 ( -0.500 -4.907 6.812) 8.410 6.464 ( 1.199 -3.392 -1.400) 3.860 6.513 ( 0.061 -6.284 1.569) 6.478 6.563 ( 0.265 1.378 -0.879) 1.656 6.589 ( 0.844 -2.854 1.883) 3.522 6.626 ( -2.588 0.288 -0.249) 2.616 6.650 ( 1.471 -2.829 4.519) 5.530 6.740 ( 1.959 0.976 1.476) 2.639 6.747 ( 0.823 0.416 0.348) 0.985 6.763 ( 0.591 -2.483 -5.287) 5.871 6.784 ( -1.035 1.353 -5.504) 5.761 6.839 ( -0.334 0.287 -3.679) 3.705 6.881 ( -1.131 -1.225 -2.457) 2.970 6.907 ( 1.998 -1.091 -2.761) 3.579 7.014 ( -0.582 -0.052 2.799) 2.859 7.061 ( -2.168 -0.179 -0.597) 2.256 7.101 ( -3.264 0.489 -0.959) 3.437 7.122 ( 2.931 -2.610 -2.115) 4.458 7.302 ( 3.027 0.005 0.564) 3.079 7.322 ( -1.241 -0.827 -1.628) 2.208 7.495 ( -0.197 4.603 2.490) 5.237 7.522 ( 0.637 1.621 2.020) 2.667 7.537 ( -0.526 0.453 -1.400) 1.563 7.566 ( -0.960 1.468 -2.313) 2.903 7.646 ( 2.282 -0.864 3.967) 4.657 7.664 ( -0.189 -0.619 1.183) 1.349 7.691 ( 0.502 0.861 -0.386) 1.069 7.694 ( -2.380 -0.587 -0.989) 2.643 7.777 ( 1.153 2.603 1.767) 3.351 7.813 ( -1.503 0.815 -0.686) 1.843 7.838 ( 2.208 1.797 0.241) 2.857 7.880 ( -2.250 0.637 -3.222) 3.981 8.071 ( 1.739 0.021 5.053) 5.344 8.087 ( 0.452 -1.197 4.035) 4.233 8.124 ( 1.285 1.854 2.393) 3.289 8.160 ( -2.263 0.296 0.504) 2.338 8.281 ( -2.005 3.597 1.069) 4.254 8.316 ( 3.061 3.711 -1.858) 5.157 8.373 ( 2.494 2.210 1.372) 3.603 8.418 ( -4.726 1.876 -1.961) 5.449 8.482 ( -2.926 3.972 1.715) 5.223 8.487 ( 1.784 2.565 -0.259) 3.135 8.542 ( -0.693 0.600 1.926) 2.133 8.629 ( -0.695 3.339 -0.028) 3.411 8.649 ( -1.103 0.536 2.009) 2.354 8.660 ( 2.511 2.813 -4.594) 5.943 8.701 ( 0.339 -0.384 1.835) 1.905 8.739 ( 3.710 -1.129 -1.384) 4.117 8.804 ( -2.191 1.823 0.171) 2.855 8.844 ( 0.024 -0.478 -3.210) 3.246 9.061 ( 0.401 0.525 3.646) 3.706 9.081 ( -0.573 0.720 2.212) 2.396 9.191 ( -0.971 3.533 -1.984) 4.167 9.222 ( 1.400 3.318 -4.022) 5.399 9.341 ( -0.735 -0.431 1.912) 2.093 9.358 ( 0.430 -0.949 0.465) 1.141 9.397 ( -0.213 -1.879 1.142) 2.210 9.412 ( -0.712 -2.885 0.218) 2.979 9.520 ( -0.961 -1.544 2.250) 2.893 9.543 ( 1.730 -1.548 -0.065) 2.323 9.923 ( -0.117 0.904 2.338) 2.509 9.949 ( 0.183 0.527 -0.129) 0.572 9.975 ( -0.046 -0.071 1.897) 1.898 10.005 ( 0.018 -1.177 -0.804) 1.426 10.422 ( -0.084 -0.379 2.320) 2.352 10.439 ( -0.052 -1.305 1.169) 1.753 10.478 ( 0.080 -1.406 -0.523) 1.503 10.497 ( -0.018 -2.788 -1.634) 3.232 10.823 ( -0.583 2.024 2.637) 3.375 10.862 ( 0.471 0.328 0.243) 0.623 10.976 ( 0.644 2.764 -2.257) 3.626 11.002 ( -0.519 1.283 -3.533) 3.794 12.346 ( -0.049 3.765 5.917) 7.014 12.368 ( 0.061 3.117 3.808) 4.922 12.564 ( 0.025 -1.190 -3.504) 3.701 12.602 ( -0.000 -1.579 -6.951) 7.128 13.550 ( 0.056 4.032 2.056) 4.526 13.570 ( -0.219 2.641 1.079) 2.861 13.619 ( -0.147 3.108 0.176) 3.116 13.662 ( 0.354 0.811 -3.168) 3.289 14.320 ( 0.078 -0.319 0.659) 0.736 14.340 ( 0.038 -1.053 -1.421) 1.769 14.949 ( 0.966 1.840 3.680) 4.226 14.962 ( -2.280 0.908 2.067) 3.209 15.011 ( 1.084 2.402 0.631) 2.710 15.047 ( -0.507 0.088 -1.715) 1.791 15.168 ( -2.061 0.674 2.834) 3.568 15.193 ( 2.894 -0.295 -0.031) 2.909 15.304 ( 0.117 3.717 -2.386) 4.418 15.356 ( -0.290 1.418 -6.251) 6.416 15.667 ( 0.243 -1.329 2.361) 2.720 15.718 ( -0.600 -3.441 -2.827) 4.493 15.805 ( 0.479 1.900 1.695) 2.590 15.840 ( -0.133 1.705 -1.746) 2.444 15.996 ( 0.718 -5.318 2.807) 6.056 16.034 ( -0.604 -6.678 -0.914) 6.767 16.432 ( -0.264 0.064 -0.189) 0.331 16.446 ( 0.119 -0.626 -1.735) 1.848 16.605 ( 0.053 0.529 1.785) 1.862 16.626 ( -0.018 -0.441 -0.356) 0.567 ======================= Grid point 64 (36/40) ======================= q-point: ( 0.33 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.329 12.867 6.215) 14.293 1.402 ( 1.494 8.763 4.302) 9.876 1.454 ( 1.580 9.179 -1.364) 9.414 1.577 ( -0.523 5.443 1.038) 5.566 1.616 ( -0.537 4.184 0.082) 4.219 1.619 ( -3.696 3.817 -4.925) 7.245 1.663 ( -0.603 5.829 0.670) 5.898 1.702 ( -0.015 4.324 -2.022) 4.773 1.787 ( 3.650 3.999 1.828) 5.715 1.871 ( 0.261 2.009 7.681) 7.944 1.903 ( -2.649 0.597 -0.493) 2.760 1.943 ( 1.792 4.276 0.309) 4.647 1.966 ( 1.808 0.938 -2.052) 2.892 2.030 ( -4.075 3.734 -0.637) 5.564 2.048 ( 1.251 1.039 -0.508) 1.704 2.085 ( -2.922 1.341 0.951) 3.353 2.164 ( 0.805 0.217 2.073) 2.235 2.222 ( 0.136 0.348 -0.895) 0.970 2.272 ( 4.111 0.895 0.024) 4.208 2.288 ( -0.363 0.534 1.410) 1.551 2.362 ( 0.815 0.974 2.954) 3.216 2.376 ( 1.509 1.040 -1.084) 2.129 2.417 ( -1.015 -1.253 2.256) 2.773 2.454 ( -1.364 -1.325 -2.173) 2.887 2.522 ( 0.128 -0.969 4.185) 4.298 2.588 ( -0.123 -0.904 -1.004) 1.357 2.609 ( -0.521 -3.147 -0.286) 3.203 2.623 ( 0.260 -2.359 -3.499) 4.228 2.939 ( -2.234 0.500 4.967) 5.469 2.945 ( 1.399 0.379 -0.222) 1.467 3.000 ( 2.171 -0.017 0.863) 2.336 3.038 ( -0.631 -0.430 1.388) 1.584 3.134 ( 2.231 -4.291 -2.497) 5.443 3.164 ( -1.793 -1.957 -0.874) 2.794 3.204 ( 0.743 -4.110 5.938) 7.260 3.245 ( -1.295 -0.466 1.112) 1.769 3.300 ( -1.475 -2.538 0.434) 2.968 3.354 ( 0.627 -3.358 -1.727) 3.828 3.445 ( 1.740 -5.302 1.241) 5.716 3.461 ( 0.001 -5.914 1.438) 6.086 3.596 ( -1.111 1.888 -0.990) 2.404 3.626 ( -2.193 -0.610 3.084) 3.833 3.666 ( 1.630 -0.891 -2.433) 3.061 3.738 ( -4.813 -3.667 4.270) 7.406 3.764 ( 1.631 -1.694 1.115) 2.602 3.810 ( 2.379 -0.395 -3.657) 4.381 3.831 ( 2.880 -0.546 -5.069) 5.855 3.918 ( -2.859 -5.670 -0.368) 6.360 3.960 ( 0.106 1.034 -7.774) 7.843 3.978 ( -3.112 0.654 -0.478) 3.216 4.107 ( 5.450 -3.577 -0.999) 6.595 4.153 ( 0.745 0.031 -1.437) 1.619 4.212 ( -0.462 1.252 3.493) 3.739 4.272 ( 0.455 1.728 0.844) 1.976 4.312 ( -0.761 2.115 -0.816) 2.391 4.333 ( -0.149 -0.528 -2.104) 2.174 4.368 ( -0.381 -0.392 -1.455) 1.554 4.395 ( -1.461 0.715 -1.226) 2.037 4.452 ( -0.357 1.388 3.221) 3.526 4.517 ( 1.798 1.131 0.507) 2.184 4.534 ( -0.812 0.432 -3.007) 3.145 4.535 ( -3.575 0.036 -1.000) 3.712 4.600 ( -3.478 2.093 -3.134) 5.128 4.650 ( 2.345 -3.964 2.896) 5.441 4.683 ( -0.935 -2.245 -3.247) 4.057 4.718 ( -0.337 -0.387 0.093) 0.521 4.736 ( 0.805 -1.425 -1.072) 1.957 4.767 ( 0.891 -1.391 0.342) 1.687 4.813 ( -1.039 -2.142 -0.875) 2.536 4.831 ( -0.382 1.971 -4.493) 4.921 4.892 ( 4.530 -0.464 -0.270) 4.561 4.901 ( 0.543 3.382 5.146) 6.182 4.919 ( 2.110 1.427 0.410) 2.580 4.982 ( -1.220 -0.308 5.046) 5.200 5.024 ( -4.522 -0.043 0.944) 4.619 5.059 ( 1.281 -1.013 -1.333) 2.108 5.108 ( 3.680 -2.126 -2.955) 5.176 5.153 ( -2.520 2.088 -5.431) 6.341 5.221 ( -1.090 2.286 -0.701) 2.628 5.254 ( 4.512 -1.978 1.072) 5.042 5.306 ( -2.008 3.875 -5.170) 6.766 5.355 ( 3.571 0.913 1.783) 4.094 5.373 ( -2.870 -0.947 -0.190) 3.028 5.412 ( -2.227 0.391 0.135) 2.265 5.442 ( -1.732 -0.481 -2.249) 2.879 5.464 ( -2.994 -3.460 0.177) 4.578 5.530 ( 2.607 -2.323 0.243) 3.500 5.565 ( -0.680 -1.508 0.824) 1.848 5.605 ( -1.676 -5.130 3.156) 6.252 5.654 ( 0.643 -2.856 -1.777) 3.425 5.684 ( 0.160 -2.750 1.522) 3.147 5.757 ( -2.144 -3.323 -2.100) 4.478 5.797 ( -0.373 -3.272 -2.920) 4.401 5.853 ( 3.839 -0.000 -2.090) 4.371 5.893 ( -2.380 -0.052 0.845) 2.526 5.932 ( -0.793 0.450 -0.625) 1.105 5.990 ( 5.772 1.947 5.703) 8.344 6.047 ( -1.537 1.770 6.688) 7.087 6.104 ( 5.764 -1.989 1.051) 6.187 6.118 ( 2.916 0.178 1.500) 3.284 6.203 ( -0.576 2.676 -1.944) 3.358 6.218 ( -0.055 0.964 -2.597) 2.771 6.275 ( 1.037 -0.007 -0.383) 1.105 6.290 ( 1.548 0.315 -3.866) 4.176 6.371 ( 0.553 -3.873 5.025) 6.368 6.463 ( -2.249 -3.462 3.086) 5.155 6.473 ( -5.310 -4.436 -1.146) 7.013 6.516 ( -1.344 -6.588 -2.348) 7.122 6.596 ( 0.572 0.425 -1.141) 1.345 6.621 ( 0.663 2.364 4.130) 4.805 6.672 ( 0.792 -0.278 -0.580) 1.020 6.748 ( -1.035 -1.842 -4.440) 4.917 6.768 ( 0.430 0.702 1.559) 1.762 6.769 ( 0.683 -2.940 -0.600) 3.078 6.795 ( 0.652 1.273 -1.251) 1.900 6.842 ( 1.279 -1.963 -3.241) 3.999 6.887 ( 1.162 -0.602 -1.734) 2.172 6.898 ( -4.026 0.302 -3.062) 5.067 6.964 ( -0.308 -1.310 -1.448) 1.977 6.995 ( -3.477 -1.350 1.103) 3.889 7.091 ( 2.607 0.147 -2.110) 3.357 7.149 ( -1.722 -1.492 -0.452) 2.323 7.318 ( 2.453 -1.266 -2.091) 3.463 7.338 ( -1.820 -0.514 0.811) 2.058 7.485 ( -0.731 4.327 1.973) 4.811 7.507 ( -0.298 4.491 1.195) 4.657 7.545 ( 0.687 1.777 -0.203) 1.916 7.580 ( 1.567 -0.657 -0.668) 1.826 7.637 ( -0.729 -1.082 -0.988) 1.637 7.651 ( -2.785 -1.380 -0.937) 3.246 7.682 ( 1.028 -0.226 4.629) 4.748 7.714 ( 1.048 0.083 0.948) 1.416 7.776 ( 0.513 2.848 1.113) 3.101 7.834 ( -1.567 0.438 -0.967) 1.893 7.849 ( 1.898 2.144 0.414) 2.893 7.889 ( 2.552 -0.180 -2.197) 3.373 8.054 ( -1.676 0.902 3.157) 3.687 8.092 ( -1.263 -0.750 1.482) 2.086 8.153 ( 1.766 1.457 2.289) 3.238 8.176 ( 1.763 1.227 2.587) 3.363 8.247 ( 0.088 1.238 1.330) 1.819 8.301 ( -4.189 1.671 -1.488) 4.749 8.382 ( -0.972 3.902 1.914) 4.454 8.390 ( 0.590 3.482 -0.183) 3.536 8.480 ( 3.934 3.862 1.385) 5.684 8.507 ( 0.826 2.356 -0.302) 2.515 8.559 ( 0.507 1.854 -1.798) 2.632 8.594 ( -0.210 1.315 2.263) 2.626 8.627 ( -2.450 2.291 0.325) 3.371 8.673 ( -0.115 4.528 -1.653) 4.822 8.737 ( -0.875 -0.578 2.854) 3.041 8.765 ( -0.305 -0.390 0.587) 0.768 8.788 ( 1.802 -0.861 -3.830) 4.319 8.824 ( -1.221 -0.854 -3.634) 3.928 9.055 ( -0.596 0.870 2.795) 2.988 9.063 ( -0.666 0.727 1.899) 2.140 9.203 ( 1.493 3.644 -2.116) 4.470 9.244 ( -0.584 2.891 -4.093) 5.045 9.324 ( 1.732 0.431 2.741) 3.271 9.382 ( -0.209 -1.306 0.975) 1.643 9.410 ( 0.714 -2.027 1.471) 2.604 9.429 ( 2.792 -2.385 2.318) 4.343 9.476 ( -2.485 -0.858 1.174) 2.879 9.541 ( -1.961 -2.261 -1.222) 3.233 9.925 ( 0.187 0.662 2.205) 2.310 9.950 ( -0.140 0.408 -0.032) 0.433 9.974 ( -0.051 0.001 1.924) 1.925 10.005 ( -0.025 -1.045 -0.850) 1.347 10.423 ( 0.122 -0.440 2.399) 2.442 10.440 ( 0.072 -1.298 1.191) 1.763 10.477 ( -0.118 -1.359 -0.501) 1.453 10.496 ( -0.004 -2.611 -1.638) 3.082 10.805 ( -0.478 2.022 2.188) 3.017 10.855 ( -1.051 0.293 -0.567) 1.229 10.976 ( 0.152 3.221 -0.456) 3.257 11.025 ( 1.291 0.755 -4.150) 4.411 12.350 ( 0.299 3.710 5.953) 7.020 12.367 ( -0.181 3.034 3.893) 4.939 12.559 ( -0.257 -0.979 -3.570) 3.711 12.601 ( -0.044 -1.388 -7.020) 7.156 13.550 ( -0.083 4.096 2.101) 4.605 13.566 ( -0.001 2.917 1.094) 3.116 13.621 ( 0.235 2.962 -0.047) 2.971 13.663 ( -0.270 0.961 -2.938) 3.103 14.318 ( -0.174 -0.406 0.681) 0.812 14.340 ( -0.095 -1.307 -1.525) 2.011 14.930 ( -0.758 2.333 3.260) 4.080 14.964 ( 0.057 0.040 1.805) 1.806 15.016 ( 1.520 2.045 -0.801) 2.671 15.044 ( -1.281 -1.774 0.873) 2.356 15.159 ( 0.515 3.696 2.782) 4.654 15.218 ( -0.049 0.449 -1.076) 1.167 15.316 ( 0.662 3.006 -1.764) 3.548 15.364 ( 0.827 1.377 -6.228) 6.432 15.633 ( -1.475 -1.689 1.853) 2.909 15.685 ( -2.378 -3.505 -2.095) 4.725 15.828 ( 1.839 1.965 1.314) 2.995 15.871 ( 1.148 1.551 -1.732) 2.593 15.999 ( -0.582 -5.200 3.053) 6.058 16.027 ( 0.246 -6.727 -0.968) 6.800 16.428 ( -0.022 0.210 -0.190) 0.284 16.445 ( -0.178 -0.648 -1.803) 1.924 16.606 ( -0.002 0.465 1.783) 1.843 16.626 ( 0.026 -0.412 -0.326) 0.526 ======================= Grid point 65 (37/40) ======================= q-point: (-0.33 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.007 10.653 2.861) 11.030 1.434 ( 0.849 9.418 3.927) 10.239 1.488 ( 0.459 7.761 0.507) 7.791 1.560 ( -0.748 6.278 -4.412) 7.710 1.576 ( -0.418 6.209 2.853) 6.846 1.600 ( -1.094 5.153 2.212) 5.714 1.634 ( 1.191 7.574 0.294) 7.673 1.728 ( 0.806 1.994 -3.410) 4.032 1.818 ( -1.368 2.262 2.289) 3.496 1.842 ( -2.077 4.676 4.855) 7.053 1.872 ( 0.566 1.193 1.669) 2.128 1.947 ( -1.986 1.115 0.434) 2.319 1.991 ( 1.435 1.999 1.982) 3.160 2.021 ( 1.911 2.003 -3.518) 4.476 2.043 ( -0.747 2.102 0.677) 2.331 2.081 ( 1.800 2.051 0.323) 2.748 2.185 ( 0.682 1.345 1.099) 1.866 2.218 ( 0.033 -0.612 -1.347) 1.480 2.282 ( -1.006 1.678 0.027) 1.957 2.300 ( -1.344 0.788 0.552) 1.653 2.365 ( -1.126 -0.952 -0.470) 1.547 2.389 ( -0.766 -0.739 1.832) 2.119 2.407 ( 0.565 0.102 1.161) 1.295 2.441 ( 1.046 -0.752 -0.787) 1.510 2.523 ( -0.149 -0.184 4.059) 4.066 2.589 ( 0.360 -1.008 -0.862) 1.374 2.609 ( 0.356 -2.996 -0.897) 3.147 2.625 ( -0.058 -2.590 -3.225) 4.137 2.901 ( -0.777 0.463 4.567) 4.656 2.967 ( 0.525 1.876 0.974) 2.178 3.029 ( 0.448 -2.757 -0.473) 2.833 3.046 ( -0.905 -2.798 1.134) 3.152 3.111 ( 0.165 -1.001 -2.386) 2.593 3.162 ( -1.008 -2.689 0.418) 2.902 3.214 ( -0.284 -3.652 3.692) 5.201 3.257 ( 2.967 0.200 1.577) 3.367 3.296 ( 0.640 -2.020 1.954) 2.883 3.338 ( -1.438 -4.050 -1.896) 4.697 3.473 ( 0.069 -3.998 -2.415) 4.671 3.481 ( 0.590 -7.690 0.447) 7.725 3.553 ( -1.390 -0.575 2.809) 3.187 3.632 ( -2.431 -1.415 1.919) 3.405 3.644 ( 4.407 0.079 0.428) 4.428 3.721 ( -0.238 1.033 6.944) 7.025 3.764 ( 0.411 -1.995 -0.629) 2.131 3.818 ( -1.793 0.119 -2.559) 3.127 3.821 ( -3.306 -2.990 -2.737) 5.230 3.916 ( 1.009 -3.584 -5.577) 6.705 3.929 ( 0.020 -1.400 -2.701) 3.042 4.031 ( 5.762 1.764 -5.003) 7.832 4.106 ( -3.795 -3.567 -2.504) 5.779 4.176 ( -1.579 -1.064 -1.692) 2.548 4.223 ( 1.015 2.826 4.939) 5.780 4.266 ( 0.991 2.082 -0.164) 2.311 4.292 ( -1.011 1.081 -1.185) 1.896 4.337 ( -2.802 1.029 0.168) 2.990 4.361 ( 1.358 -1.634 -1.721) 2.734 4.372 ( 0.976 -0.701 0.962) 1.540 4.488 ( 0.767 3.830 1.119) 4.063 4.502 ( 3.843 1.292 2.511) 4.769 4.528 ( -1.833 1.461 -5.085) 5.599 4.562 ( 2.897 -1.760 0.400) 3.413 4.601 ( 3.808 -0.726 -0.683) 3.936 4.618 ( -3.854 0.018 -6.465) 7.527 4.676 ( -0.347 -2.991 1.984) 3.606 4.721 ( 0.866 -2.112 2.800) 3.612 4.749 ( -0.110 -4.316 -2.819) 5.156 4.778 ( -1.181 0.286 -1.883) 2.241 4.802 ( 1.399 -0.292 -2.641) 3.003 4.860 ( -3.004 -0.460 2.763) 4.108 4.863 ( 2.276 0.912 -4.255) 4.911 4.924 ( -1.264 1.523 0.860) 2.158 4.967 ( -0.235 0.331 -0.652) 0.768 4.990 ( 1.012 1.795 5.747) 6.105 5.042 ( 2.964 -0.350 -1.556) 3.366 5.047 ( -1.259 1.309 2.617) 3.186 5.081 ( -1.217 0.105 -2.011) 2.353 5.120 ( -1.225 -1.437 -5.815) 6.114 5.210 ( -0.864 3.208 3.100) 4.544 5.282 ( -4.769 -0.148 -2.318) 5.305 5.288 ( 1.808 4.166 -3.620) 5.807 5.356 ( 3.477 -1.803 -0.272) 3.926 5.361 ( -1.388 2.846 0.434) 3.196 5.398 ( 1.274 -0.704 0.896) 1.709 5.422 ( 0.194 -1.314 0.277) 1.356 5.473 ( 1.928 -3.634 1.792) 4.487 5.541 ( -1.255 -2.666 -1.706) 3.404 5.570 ( 1.097 -2.036 1.212) 2.612 5.596 ( -1.550 -2.746 1.360) 3.434 5.670 ( 1.535 -5.108 -0.366) 5.346 5.713 ( 4.147 -6.009 1.311) 7.418 5.731 ( -0.396 -3.525 -2.202) 4.175 5.777 ( -4.000 -3.251 -2.490) 5.724 5.831 ( -3.159 -0.343 0.048) 3.178 5.883 ( 3.690 2.803 2.325) 5.184 5.915 ( -1.028 -1.193 0.862) 1.795 6.026 ( 1.749 3.258 3.599) 5.160 6.076 ( -4.361 -0.278 0.556) 4.405 6.103 ( -4.422 1.013 1.613) 4.815 6.147 ( -3.364 0.537 2.064) 3.983 6.179 ( 0.736 1.010 -2.447) 2.747 6.226 ( 1.303 2.125 -2.104) 3.262 6.264 ( -2.635 0.731 -3.565) 4.493 6.329 ( 1.165 0.666 -4.316) 4.519 6.386 ( -0.559 -5.488 7.311) 9.159 6.423 ( 3.985 -2.237 1.304) 4.752 6.474 ( 2.196 -4.178 -0.591) 4.757 6.527 ( 2.791 -4.168 -0.046) 5.017 6.570 ( -2.610 -1.311 2.287) 3.710 6.617 ( 1.586 1.084 1.807) 2.638 6.694 ( -1.137 -0.004 -0.682) 1.326 6.727 ( -1.033 -1.323 -1.467) 2.230 6.745 ( -1.679 -1.599 -3.065) 3.844 6.765 ( -1.473 -0.194 0.460) 1.556 6.818 ( -0.036 1.884 -1.460) 2.384 6.841 ( 1.919 -2.428 -0.616) 3.156 6.859 ( 0.184 -1.833 -0.503) 1.910 6.909 ( -1.231 -2.957 -5.636) 6.483 6.976 ( 2.976 -0.072 -0.993) 3.138 7.023 ( 4.913 -0.258 -1.568) 5.164 7.094 ( -2.158 -0.360 -1.999) 2.964 7.154 ( 1.664 -0.255 -1.187) 2.060 7.276 ( -2.641 0.156 1.939) 3.280 7.352 ( -0.039 -1.687 -0.503) 1.761 7.488 ( 0.952 3.765 1.585) 4.195 7.504 ( 0.024 3.334 0.615) 3.391 7.554 ( -0.580 0.947 0.360) 1.167 7.592 ( -0.678 1.834 -2.121) 2.884 7.612 ( 0.150 -2.799 1.452) 3.156 7.641 ( 1.059 -1.520 0.165) 1.859 7.691 ( 0.083 1.230 2.653) 2.925 7.730 ( 0.232 -0.019 0.862) 0.893 7.785 ( -2.831 0.918 0.075) 2.977 7.796 ( 1.376 2.677 1.604) 3.410 7.864 ( -1.132 1.494 -1.109) 2.177 7.913 ( -0.685 0.405 -3.590) 3.677 8.035 ( 0.771 0.063 4.836) 4.897 8.074 ( -0.439 -0.232 2.668) 2.714 8.149 ( -2.119 1.322 2.201) 3.329 8.191 ( 0.027 0.049 2.152) 2.153 8.257 ( 0.946 3.134 -1.306) 3.525 8.296 ( 2.331 1.694 0.039) 2.882 8.341 ( -0.777 4.708 2.174) 5.243 8.446 ( 2.959 2.784 -1.356) 4.284 8.496 ( -2.657 2.114 -1.191) 3.598 8.529 ( 0.163 3.408 2.775) 4.398 8.535 ( -1.325 1.970 -2.030) 3.123 8.624 ( 2.199 1.857 -0.070) 2.879 8.636 ( 2.078 3.911 0.320) 4.441 8.653 ( 0.134 2.201 -2.257) 3.156 8.699 ( -2.842 -1.061 3.440) 4.587 8.723 ( -2.069 -1.136 2.350) 3.331 8.820 ( 0.967 0.353 -2.848) 3.028 8.830 ( 0.815 -0.646 -3.292) 3.452 9.049 ( 0.257 1.109 3.028) 3.235 9.072 ( 1.135 0.095 1.269) 1.705 9.217 ( -1.200 2.785 -3.072) 4.316 9.221 ( -0.248 3.969 -2.001) 4.452 9.346 ( -2.114 0.301 0.652) 2.233 9.361 ( 0.755 -1.364 2.677) 3.098 9.417 ( -0.882 -1.816 1.025) 2.264 9.444 ( -0.645 -1.899 0.979) 2.232 9.494 ( 1.110 -1.219 -0.469) 1.714 9.509 ( 1.725 -2.503 1.526) 3.401 9.927 ( -0.104 0.968 2.243) 2.445 9.947 ( -0.041 0.170 0.055) 0.184 9.974 ( 0.071 0.084 1.877) 1.880 10.005 ( 0.019 -1.193 -0.838) 1.458 10.424 ( -0.070 -0.536 2.219) 2.284 10.441 ( -0.038 -1.242 1.282) 1.785 10.476 ( 0.046 -1.207 -0.516) 1.313 10.497 ( 0.044 -2.734 -1.655) 3.196 10.813 ( 0.958 1.943 2.103) 3.019 10.848 ( 0.647 0.602 -0.631) 1.086 10.972 ( -0.525 3.182 -0.147) 3.229 11.028 ( -0.966 0.605 -4.303) 4.452 12.351 ( -0.338 3.382 5.644) 6.589 12.366 ( 0.068 3.371 4.267) 5.438 12.559 ( 0.282 -0.869 -3.516) 3.633 12.602 ( 0.142 -1.473 -7.086) 7.239 13.548 ( -0.000 4.028 1.978) 4.488 13.570 ( 0.206 2.817 1.091) 3.028 13.623 ( -0.090 2.890 0.068) 2.892 13.658 ( -0.042 1.282 -2.865) 3.139 14.317 ( 0.087 -0.409 0.720) 0.832 14.339 ( 0.077 -1.363 -1.391) 1.949 14.933 ( 0.722 3.044 3.705) 4.849 14.972 ( 1.383 0.899 -0.370) 1.690 15.006 ( -2.124 -0.052 0.860) 2.292 15.060 ( 1.344 -1.665 -0.886) 2.316 15.150 ( -0.195 3.520 3.096) 4.692 15.210 ( -1.302 -0.153 1.169) 1.757 15.313 ( -0.801 4.115 -3.194) 5.270 15.367 ( -0.416 1.791 -5.659) 5.950 15.633 ( 1.289 -1.938 1.681) 2.871 15.687 ( 2.784 -3.538 -2.055) 4.949 15.827 ( -2.097 1.796 1.314) 3.058 15.871 ( -1.107 1.602 -1.634) 2.542 15.986 ( -0.160 -5.059 3.111) 5.942 16.038 ( 0.361 -6.636 -0.854) 6.701 16.431 ( 0.280 0.009 -0.366) 0.461 16.444 ( 0.093 -0.569 -1.825) 1.913 16.605 ( -0.076 0.557 1.827) 1.912 16.627 ( -0.004 -0.457 -0.310) 0.552 ======================= Grid point 66 (38/40) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -0.104 -4.032 2.478) 4.734 1.530 ( -0.104 4.032 2.478) 4.734 1.597 ( -0.144 -3.813 0.032) 3.815 1.597 ( -0.144 3.813 0.032) 3.815 1.660 ( -0.702 -5.237 3.685) 6.442 1.660 ( -0.702 5.237 3.685) 6.442 1.747 ( 1.297 -2.729 -4.026) 5.033 1.747 ( 1.297 2.729 -4.026) 5.033 1.872 ( -0.652 -1.704 4.373) 4.738 1.872 ( -0.652 1.704 4.373) 4.738 1.891 ( 0.854 -2.365 1.477) 2.916 1.891 ( 0.854 2.365 1.477) 2.916 2.001 ( 0.634 -2.147 -0.356) 2.267 2.001 ( 0.634 2.147 -0.356) 2.267 2.149 ( -0.531 -1.111 1.275) 1.773 2.149 ( -0.531 1.111 1.275) 1.773 2.204 ( -1.096 -1.595 -1.491) 2.443 2.204 ( -1.096 1.595 -1.491) 2.443 2.256 ( -0.320 -3.582 0.607) 3.647 2.256 ( -0.320 3.582 0.607) 3.647 2.351 ( 0.826 -0.443 -0.632) 1.131 2.351 ( 0.826 0.443 -0.632) 1.131 2.428 ( 0.171 -2.005 1.252) 2.369 2.428 ( 0.171 2.005 1.252) 2.369 2.535 ( -0.485 -2.413 -0.095) 2.463 2.535 ( -0.485 2.413 -0.095) 2.463 2.591 ( 0.068 -0.663 -1.910) 2.022 2.591 ( 0.068 0.663 -1.910) 2.022 2.920 ( 0.192 -1.628 5.826) 6.053 2.920 ( 0.192 1.628 5.826) 6.053 3.028 ( 0.359 -2.072 -1.354) 2.501 3.028 ( 0.359 2.073 -1.354) 2.501 3.126 ( -0.431 -1.948 -0.143) 2.001 3.126 ( -0.431 1.948 -0.143) 2.001 3.227 ( -0.182 -3.951 -1.219) 4.139 3.227 ( -0.182 3.951 -1.219) 4.139 3.290 ( -0.133 -1.317 0.937) 1.622 3.290 ( -0.133 1.317 0.937) 1.622 3.391 ( -1.178 -1.594 1.319) 2.381 3.391 ( -1.178 1.594 1.319) 2.381 3.578 ( 2.461 -1.864 0.443) 3.119 3.578 ( 2.461 1.864 0.443) 3.119 3.721 ( 0.043 -1.695 0.468) 1.759 3.721 ( 0.043 1.695 0.468) 1.759 3.773 ( 1.360 -1.651 1.549) 2.641 3.773 ( 1.360 1.651 1.549) 2.641 3.811 ( -1.555 -3.286 -1.862) 4.084 3.811 ( -1.555 3.286 -1.862) 4.085 3.965 ( -0.923 -1.760 -4.676) 5.081 3.965 ( -0.923 1.760 -4.676) 5.081 4.136 ( 0.266 -1.614 -2.168) 2.716 4.136 ( 0.266 1.614 -2.168) 2.716 4.283 ( -0.725 -2.780 -0.286) 2.887 4.283 ( -0.725 2.780 -0.286) 2.887 4.337 ( -0.809 -2.167 1.834) 2.952 4.337 ( -0.809 2.167 1.834) 2.952 4.345 ( 2.611 -1.372 0.836) 3.066 4.345 ( 2.611 1.372 0.836) 3.066 4.500 ( -2.418 -2.091 -4.594) 5.597 4.500 ( -2.418 2.091 -4.594) 5.597 4.566 ( 1.000 -0.898 2.069) 2.468 4.566 ( 1.000 0.898 2.069) 2.468 4.638 ( -0.292 -1.802 0.905) 2.038 4.638 ( -0.292 1.802 0.905) 2.038 4.667 ( 1.592 -0.683 -1.442) 2.254 4.667 ( 1.592 0.683 -1.442) 2.254 4.735 ( -1.486 -3.143 -2.794) 4.460 4.735 ( -1.486 3.143 -2.794) 4.460 4.819 ( -0.442 -1.549 3.266) 3.642 4.819 ( -0.442 1.549 3.266) 3.642 4.907 ( 1.797 -1.444 -3.949) 4.573 4.907 ( 1.797 1.444 -3.949) 4.573 4.993 ( 1.129 -3.718 4.599) 6.020 4.993 ( 1.129 3.718 4.599) 6.020 5.035 ( -3.489 -2.719 -3.526) 5.657 5.035 ( -3.489 2.719 -3.526) 5.657 5.101 ( -1.215 -1.382 -4.095) 4.489 5.101 ( -1.215 1.382 -4.095) 4.489 5.266 ( 3.913 -5.575 3.791) 7.795 5.266 ( 3.913 5.575 3.791) 7.795 5.337 ( -0.629 -4.065 0.597) 4.156 5.337 ( -0.629 4.065 0.597) 4.156 5.385 ( -1.487 -2.843 -1.081) 3.385 5.385 ( -1.487 2.843 -1.081) 3.386 5.451 ( -2.060 -3.146 1.460) 4.034 5.451 ( -2.060 3.146 1.460) 4.034 5.531 ( 1.306 -3.747 -2.693) 4.796 5.531 ( 1.306 3.747 -2.693) 4.796 5.595 ( 3.472 -4.490 0.593) 5.707 5.595 ( 3.472 4.490 0.593) 5.707 5.708 ( -1.227 -4.185 -1.587) 4.641 5.708 ( -1.227 4.185 -1.587) 4.641 5.797 ( 7.752 -2.430 0.786) 8.162 5.797 ( 7.752 2.430 0.786) 8.162 5.825 ( -6.645 -2.594 -0.378) 7.143 5.825 ( -6.645 2.594 -0.378) 7.143 6.057 ( -2.894 -1.978 0.456) 3.535 6.057 ( -2.894 1.978 0.456) 3.535 6.104 ( 1.322 -1.923 1.149) 2.601 6.104 ( 1.322 1.923 1.149) 2.601 6.207 ( 0.337 -1.458 1.223) 1.933 6.207 ( 0.337 1.458 1.223) 1.933 6.286 ( -1.337 -2.146 2.437) 3.512 6.286 ( -1.337 2.146 2.437) 3.512 6.365 ( 0.420 -2.823 -2.080) 3.531 6.365 ( 0.420 2.823 -2.080) 3.531 6.478 ( -2.115 -3.718 -2.375) 4.893 6.478 ( -2.115 3.718 -2.375) 4.893 6.584 ( 2.334 -1.248 1.786) 3.193 6.584 ( 2.334 1.248 1.786) 3.193 6.694 ( -1.096 -3.463 0.168) 3.636 6.694 ( -1.096 3.463 0.168) 3.636 6.750 ( 1.605 -0.708 0.043) 1.755 6.750 ( 1.605 0.708 0.043) 1.755 6.830 ( -0.817 -1.866 -5.749) 6.099 6.830 ( -0.817 1.866 -5.749) 6.099 6.887 ( 2.135 -1.348 0.723) 2.626 6.887 ( 2.135 1.348 0.723) 2.626 7.036 ( -1.016 -1.669 -0.994) 2.192 7.036 ( -1.016 1.669 -0.994) 2.192 7.108 ( -1.711 -0.485 -0.558) 1.864 7.108 ( -1.711 0.485 -0.558) 1.864 7.301 ( 1.224 -0.616 -1.000) 1.696 7.301 ( 1.224 0.616 -1.000) 1.696 7.534 ( 0.324 -0.274 0.145) 0.449 7.534 ( 0.324 0.274 0.145) 0.449 7.591 ( 0.876 -3.497 1.695) 3.983 7.591 ( 0.876 3.497 1.695) 3.983 7.624 ( -0.333 -2.467 -0.129) 2.493 7.624 ( -0.333 2.467 -0.129) 2.493 7.694 ( -0.958 -0.302 0.787) 1.276 7.694 ( -0.958 0.302 0.787) 1.276 7.813 ( 0.895 -0.807 0.577) 1.336 7.813 ( 0.895 0.807 0.577) 1.336 7.868 ( -1.340 -1.304 -1.314) 2.285 7.868 ( -1.340 1.304 -1.314) 2.285 8.072 ( 1.352 -0.320 4.781) 4.979 8.072 ( 1.352 0.320 4.781) 4.979 8.156 ( -0.302 -0.909 2.642) 2.810 8.156 ( -0.302 0.909 2.642) 2.810 8.354 ( -1.229 -1.921 0.554) 2.347 8.354 ( -1.229 1.921 0.554) 2.347 8.407 ( 0.263 -1.694 -0.782) 1.884 8.407 ( 0.263 1.694 -0.782) 1.884 8.531 ( -0.760 -1.120 -0.038) 1.354 8.531 ( -0.760 1.120 -0.038) 1.354 8.582 ( 0.496 -5.095 -0.792) 5.180 8.582 ( 0.496 5.095 -0.792) 5.180 8.665 ( -0.256 -0.830 3.224) 3.339 8.665 ( -0.256 0.830 3.224) 3.339 8.738 ( 1.703 -1.562 -3.965) 4.589 8.738 ( 1.703 1.562 -3.965) 4.589 8.835 ( -0.903 -0.786 -1.094) 1.621 8.835 ( -0.903 0.786 -1.094) 1.621 9.069 ( 0.125 -0.773 2.507) 2.627 9.069 ( 0.125 0.773 2.507) 2.627 9.246 ( 0.140 -1.085 -1.850) 2.149 9.246 ( 0.140 1.085 -1.850) 2.149 9.346 ( -0.329 -0.697 0.266) 0.816 9.346 ( -0.329 0.697 0.266) 0.816 9.377 ( -0.360 -0.169 0.433) 0.588 9.377 ( -0.360 0.169 0.433) 0.588 9.512 ( 0.473 -0.843 1.478) 1.766 9.512 ( 0.473 0.843 1.478) 1.766 9.934 ( -0.073 -0.680 1.103) 1.298 9.934 ( -0.073 0.680 1.103) 1.298 9.993 ( 0.099 -0.614 0.674) 0.917 9.993 ( 0.099 0.614 0.674) 0.917 10.427 ( -0.061 -0.831 0.951) 1.264 10.427 ( -0.061 0.832 0.951) 1.264 10.453 ( 0.024 -0.490 -0.479) 0.686 10.453 ( 0.024 0.490 -0.479) 0.686 10.858 ( -0.095 -0.943 1.879) 2.104 10.858 ( -0.095 0.943 1.879) 2.104 11.013 ( 0.088 -0.532 -2.955) 3.004 11.013 ( 0.088 0.532 -2.955) 3.004 12.399 ( 0.005 -0.783 4.512) 4.579 12.399 ( 0.005 0.783 4.512) 4.579 12.565 ( 0.011 -1.414 -5.327) 5.512 12.565 ( 0.011 1.414 -5.327) 5.512 13.599 ( 0.006 -0.348 1.171) 1.222 13.599 ( 0.006 0.348 1.171) 1.222 13.661 ( -0.000 -0.950 -1.184) 1.518 13.661 ( -0.000 0.950 -1.184) 1.518 14.321 ( 0.060 -0.558 -0.377) 0.677 14.321 ( 0.060 0.558 -0.377) 0.677 14.956 ( -0.696 -0.612 1.988) 2.194 14.956 ( -0.696 0.612 1.988) 2.194 15.051 ( 0.264 -1.240 0.641) 1.421 15.051 ( 0.264 1.240 0.641) 1.421 15.186 ( 0.799 -0.736 1.096) 1.543 15.186 ( 0.799 0.736 1.096) 1.543 15.360 ( -0.524 -1.276 -3.840) 4.081 15.360 ( -0.524 1.276 -3.840) 4.081 15.663 ( 0.051 -1.300 -0.353) 1.348 15.663 ( 0.051 1.300 -0.353) 1.348 15.857 ( 0.260 -1.825 0.392) 1.885 15.857 ( 0.260 1.825 0.392) 1.885 15.939 ( -0.182 -1.451 0.055) 1.463 15.939 ( -0.182 1.451 0.055) 1.463 16.437 ( -0.032 -0.335 -0.912) 0.973 16.437 ( -0.032 0.335 -0.912) 0.973 16.616 ( 0.003 -0.505 0.782) 0.931 16.616 ( 0.003 0.505 0.782) 0.931 ======================= Grid point 68 (39/40) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.600 -3.215 2.597) 4.177 1.536 ( 0.600 3.215 2.597) 4.177 1.593 ( -0.216 -5.516 0.372) 5.532 1.593 ( -0.216 5.516 0.372) 5.532 1.656 ( 0.433 -4.860 1.553) 5.120 1.656 ( 0.433 4.860 1.553) 5.120 1.734 ( -1.958 -3.434 -2.623) 4.744 1.734 ( -1.958 3.434 -2.623) 4.744 1.854 ( -0.302 -3.041 6.563) 7.240 1.854 ( -0.302 3.041 6.563) 7.240 1.931 ( 1.510 -2.473 -0.759) 2.995 1.931 ( 1.510 2.473 -0.759) 2.996 2.037 ( 2.459 -2.506 -0.819) 3.605 2.037 ( 2.459 2.506 -0.819) 3.605 2.085 ( -3.690 -1.223 -0.754) 3.960 2.085 ( -3.690 1.223 -0.754) 3.960 2.192 ( -0.619 -2.736 1.827) 3.348 2.192 ( -0.619 2.736 1.827) 3.348 2.286 ( 2.369 -0.767 -0.789) 2.612 2.286 ( 2.369 0.767 -0.789) 2.612 2.376 ( 1.398 -0.622 0.416) 1.585 2.376 ( 1.398 0.622 0.416) 1.586 2.416 ( -1.594 -1.688 0.803) 2.456 2.416 ( -1.594 1.688 0.803) 2.456 2.533 ( 0.382 -2.343 0.994) 2.574 2.533 ( 0.382 2.343 0.994) 2.574 2.586 ( -0.328 -0.597 -2.268) 2.368 2.586 ( -0.328 0.597 -2.268) 2.368 2.943 ( 1.563 -0.410 5.151) 5.399 2.943 ( 1.563 0.410 5.151) 5.399 3.026 ( -0.814 -2.003 -1.221) 2.483 3.026 ( -0.814 2.003 -1.221) 2.483 3.110 ( -0.571 -2.787 0.149) 2.849 3.110 ( -0.571 2.787 0.149) 2.849 3.214 ( -0.538 -3.918 -0.082) 3.956 3.214 ( -0.538 3.918 -0.082) 3.956 3.281 ( -0.675 -2.568 -0.651) 2.733 3.281 ( -0.675 2.568 -0.651) 2.734 3.381 ( 0.576 -0.717 1.798) 2.019 3.381 ( 0.576 0.717 1.798) 2.019 3.624 ( 1.225 -1.331 0.414) 1.856 3.624 ( 1.225 1.331 0.414) 1.856 3.694 ( -3.119 -1.986 0.658) 3.756 3.694 ( -3.119 1.986 0.658) 3.756 3.789 ( -0.495 -3.617 -0.121) 3.653 3.789 ( -0.495 3.617 -0.121) 3.653 3.814 ( 3.228 -0.301 -2.843) 4.313 3.814 ( 3.228 0.301 -2.843) 4.313 3.989 ( 2.382 -3.859 -0.371) 4.550 3.989 ( 2.382 3.859 -0.371) 4.550 4.108 ( -2.888 -4.574 -2.996) 6.183 4.108 ( -2.888 4.574 -2.996) 6.183 4.268 ( 0.468 -2.960 -0.657) 3.068 4.268 ( 0.468 2.960 -0.657) 3.068 4.324 ( -0.403 -1.194 1.171) 1.720 4.324 ( -0.403 1.194 1.171) 1.720 4.376 ( -0.867 -1.436 -1.242) 2.087 4.376 ( -0.867 1.436 -1.242) 2.087 4.486 ( 0.669 -1.638 -0.560) 1.856 4.486 ( 0.669 1.638 -0.560) 1.856 4.540 ( -1.205 -1.523 0.927) 2.152 4.540 ( -1.205 1.523 0.927) 2.152 4.623 ( -0.309 -2.906 1.656) 3.359 4.623 ( -0.309 2.906 1.656) 3.359 4.673 ( -1.573 -2.413 -4.803) 5.600 4.673 ( -1.573 2.413 -4.803) 5.600 4.731 ( 1.179 -1.397 -2.484) 3.084 4.731 ( 1.179 1.397 -2.484) 3.084 4.841 ( 1.564 -2.977 0.197) 3.368 4.841 ( 1.564 2.977 0.197) 3.368 4.905 ( -2.281 -3.330 -1.226) 4.219 4.905 ( -2.281 3.330 -1.226) 4.219 4.975 ( -0.030 -1.217 3.056) 3.289 4.975 ( -0.030 1.217 3.056) 3.289 5.034 ( 0.651 -2.356 0.336) 2.467 5.034 ( 0.651 2.356 0.336) 2.467 5.124 ( 3.972 -6.028 -0.727) 7.255 5.124 ( 3.972 6.028 -0.727) 7.255 5.280 ( -1.864 -7.575 -2.065) 8.070 5.280 ( -1.864 7.575 -2.065) 8.070 5.314 ( -1.310 -3.956 2.930) 5.094 5.314 ( -1.310 3.956 2.930) 5.094 5.375 ( -1.742 -1.816 -3.696) 4.472 5.375 ( -1.742 1.816 -3.696) 4.472 5.444 ( 2.467 -3.809 3.107) 5.500 5.444 ( 2.467 3.809 3.107) 5.500 5.541 ( 0.356 -3.699 1.946) 4.195 5.541 ( 0.356 3.699 1.946) 4.195 5.596 ( -3.287 -4.751 -1.606) 5.997 5.596 ( -3.287 4.751 -1.606) 5.997 5.665 ( -3.888 -4.013 -3.743) 6.726 5.665 ( -3.888 4.013 -3.743) 6.726 5.788 ( 5.176 -2.508 -2.508) 6.275 5.788 ( 5.176 2.508 -2.508) 6.275 5.919 ( -0.790 -2.211 -0.276) 2.364 5.919 ( -0.790 2.211 -0.276) 2.364 6.070 ( 5.291 -2.560 3.707) 6.949 6.070 ( 5.291 2.560 3.707) 6.949 6.130 ( 0.556 -3.071 4.476) 5.456 6.130 ( 0.556 3.071 4.476) 5.456 6.239 ( 2.482 -0.598 0.278) 2.568 6.239 ( 2.482 0.598 0.278) 2.568 6.256 ( -0.071 -1.751 1.460) 2.281 6.256 ( -0.071 1.751 1.460) 2.281 6.358 ( -0.932 -4.456 -2.003) 4.974 6.358 ( -0.932 4.456 -2.003) 4.974 6.417 ( -3.360 -2.133 -2.405) 4.650 6.417 ( -3.360 2.133 -2.405) 4.650 6.629 ( 2.595 -2.988 -0.103) 3.959 6.629 ( 2.595 2.988 -0.103) 3.959 6.707 ( 0.723 -3.204 1.456) 3.593 6.707 ( 0.723 3.204 1.456) 3.593 6.745 ( -2.481 -1.993 -1.869) 3.691 6.745 ( -2.481 1.993 -1.869) 3.691 6.810 ( -0.077 -0.591 -1.339) 1.466 6.810 ( -0.077 0.591 -1.339) 1.466 6.915 ( -0.056 -1.366 -4.629) 4.827 6.915 ( -0.056 1.366 -4.629) 4.827 6.946 ( -4.642 -2.454 0.838) 5.318 6.946 ( -4.642 2.454 0.838) 5.318 7.125 ( 2.714 -1.669 -0.424) 3.214 7.125 ( 2.714 1.669 -0.424) 3.214 7.315 ( -0.660 -1.094 -0.759) 1.486 7.315 ( -0.660 1.094 -0.759) 1.486 7.549 ( 0.250 -1.990 0.110) 2.009 7.549 ( 0.250 1.990 0.110) 2.009 7.576 ( -1.172 -1.045 0.740) 1.736 7.576 ( -1.172 1.045 0.740) 1.736 7.613 ( -0.346 -2.325 -0.340) 2.375 7.613 ( -0.346 2.325 -0.340) 2.375 7.696 ( 0.832 -1.328 2.148) 2.659 7.696 ( 0.832 1.328 2.148) 2.659 7.822 ( 0.060 -1.452 0.111) 1.458 7.822 ( 0.060 1.452 0.111) 1.458 7.876 ( 1.308 -0.760 -0.496) 1.592 7.876 ( 1.308 0.760 -0.496) 1.592 8.076 ( -0.507 -0.881 2.806) 2.985 8.076 ( -0.507 0.881 2.806) 2.985 8.180 ( 1.332 -0.863 2.881) 3.289 8.180 ( 1.332 0.863 2.881) 3.289 8.289 ( -2.386 -2.092 1.464) 3.495 8.289 ( -2.386 2.092 1.464) 3.495 8.435 ( 0.762 -0.403 0.477) 0.985 8.435 ( 0.762 0.403 0.477) 0.985 8.535 ( 1.878 -0.730 -0.950) 2.228 8.535 ( 1.878 0.730 -0.950) 2.228 8.597 ( -0.884 -1.698 0.140) 1.920 8.597 ( -0.884 1.698 0.140) 1.920 8.669 ( 1.389 -2.630 1.131) 3.182 8.669 ( 1.389 2.630 1.131) 3.182 8.761 ( -0.760 -1.443 -2.023) 2.598 8.761 ( -0.760 1.443 -2.023) 2.598 8.793 ( -1.484 -1.463 -2.169) 3.008 8.793 ( -1.484 1.463 -2.169) 3.008 9.062 ( -0.552 -0.339 2.433) 2.518 9.062 ( -0.552 0.339 2.433) 2.518 9.260 ( 0.664 -1.438 -2.359) 2.842 9.260 ( 0.664 1.438 -2.359) 2.842 9.347 ( 0.251 -1.582 0.893) 1.834 9.347 ( 0.251 1.582 0.893) 1.834 9.398 ( 2.535 -0.705 1.605) 3.082 9.398 ( 2.535 0.705 1.605) 3.082 9.492 ( -2.421 -1.994 0.381) 3.159 9.492 ( -2.421 1.994 0.381) 3.159 9.931 ( -0.097 -0.678 1.061) 1.262 9.931 ( -0.097 0.678 1.061) 1.262 9.994 ( -0.023 -0.668 0.684) 0.956 9.994 ( -0.023 0.668 0.684) 0.956 10.427 ( 0.060 -0.832 1.002) 1.303 10.427 ( 0.060 0.832 1.002) 1.303 10.453 ( 0.038 -0.473 -0.494) 0.685 10.453 ( 0.038 0.473 -0.494) 0.685 10.845 ( -0.725 -1.315 1.670) 2.246 10.845 ( -0.725 1.315 1.670) 2.246 11.025 ( 0.652 -1.089 -2.743) 3.023 11.025 ( 0.652 1.089 -2.743) 3.023 12.399 ( 0.006 -0.664 4.577) 4.625 12.399 ( 0.006 0.665 4.577) 4.625 12.564 ( -0.019 -1.531 -5.391) 5.604 12.564 ( -0.019 1.531 -5.391) 5.604 13.600 ( 0.014 -0.297 1.214) 1.250 13.600 ( 0.014 0.297 1.214) 1.250 13.662 ( 0.052 -1.000 -1.215) 1.575 13.662 ( 0.052 1.000 -1.215) 1.575 14.318 ( -0.228 -0.552 -0.399) 0.718 14.318 ( -0.228 0.552 -0.399) 0.718 14.945 ( -0.086 -0.621 2.115) 2.206 14.945 ( -0.086 0.621 2.115) 2.206 15.044 ( -0.560 -0.326 0.314) 0.720 15.044 ( -0.560 0.326 0.314) 0.720 15.209 ( 0.549 -1.101 1.402) 1.865 15.209 ( 0.549 1.101 1.402) 1.865 15.369 ( 1.273 -1.315 -3.879) 4.289 15.369 ( 1.273 1.315 -3.879) 4.289 15.626 ( -2.329 -1.436 -0.431) 2.770 15.626 ( -2.329 1.436 -0.431) 2.770 15.889 ( 1.727 -2.839 0.546) 3.368 15.889 ( 1.727 2.839 0.545) 3.368 15.932 ( -0.406 -1.684 -0.057) 1.734 15.932 ( -0.406 1.684 -0.057) 1.734 16.434 ( -0.100 -0.399 -0.940) 1.026 16.434 ( -0.100 0.399 -0.940) 1.026 16.617 ( 0.013 -0.500 0.791) 0.936 16.617 ( 0.013 0.500 0.791) 0.936 ======================= Grid point 70 (40/40) ======================= q-point: (-0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -0.530 -3.826 2.938) 4.853 1.538 ( -0.530 3.826 2.938) 4.853 1.596 ( 0.351 -3.740 -1.229) 3.953 1.596 ( 0.351 3.740 -1.229) 3.953 1.673 ( 0.210 -4.725 3.370) 5.807 1.673 ( 0.210 4.725 3.370) 5.807 1.710 ( 0.736 -2.884 -2.501) 3.888 1.710 ( 0.736 2.884 -2.501) 3.888 1.856 ( 0.464 -1.280 5.877) 6.032 1.856 ( 0.464 1.280 5.877) 6.032 1.925 ( -1.964 -2.055 0.777) 2.947 1.925 ( -1.964 2.055 0.777) 2.947 2.015 ( -1.945 -0.224 -0.573) 2.040 2.015 ( -1.945 0.224 -0.572) 2.040 2.108 ( 3.219 -0.872 -1.360) 3.602 2.108 ( 3.219 0.872 -1.360) 3.602 2.203 ( 1.482 -0.632 0.076) 1.613 2.203 ( 1.482 0.632 0.076) 1.613 2.295 ( -1.944 -0.752 -1.328) 2.471 2.295 ( -1.944 0.752 -1.328) 2.471 2.360 ( -1.985 -1.033 1.932) 2.956 2.360 ( -1.984 1.033 1.932) 2.956 2.415 ( 1.161 -1.328 0.637) 1.875 2.415 ( 1.161 1.328 0.637) 1.875 2.542 ( 0.095 -2.301 0.767) 2.427 2.542 ( 0.095 2.301 0.767) 2.427 2.585 ( 0.293 -0.789 -2.539) 2.675 2.585 ( 0.293 0.789 -2.539) 2.675 2.940 ( -1.863 -3.112 5.187) 6.330 2.940 ( -1.863 3.112 5.187) 6.330 3.017 ( 0.535 -2.324 -0.274) 2.401 3.017 ( 0.535 2.324 -0.274) 2.401 3.120 ( 0.964 -3.047 -0.892) 3.318 3.120 ( 0.964 3.047 -0.892) 3.318 3.217 ( 0.742 -5.154 0.004) 5.208 3.217 ( 0.742 5.154 0.004) 5.208 3.284 ( 0.803 -1.185 -0.099) 1.435 3.284 ( 0.803 1.186 -0.099) 1.435 3.395 ( 0.565 -1.084 -0.453) 1.303 3.395 ( 0.565 1.084 -0.453) 1.303 3.582 ( -3.106 -2.286 3.166) 4.990 3.582 ( -3.106 2.286 3.166) 4.990 3.706 ( 3.081 -3.679 1.312) 4.975 3.706 ( 3.081 3.679 1.312) 4.975 3.755 ( -2.113 -2.041 -0.294) 2.952 3.755 ( -2.113 2.041 -0.294) 2.952 3.851 ( -0.965 -2.215 -3.133) 3.956 3.851 ( -0.965 2.215 -3.133) 3.956 4.000 ( -1.577 -5.127 -1.715) 5.631 4.000 ( -1.577 5.127 -1.715) 5.631 4.102 ( 2.806 -3.332 -2.914) 5.241 4.102 ( 2.806 3.332 -2.914) 5.241 4.270 ( -0.186 -2.413 0.082) 2.421 4.270 ( -0.186 2.413 0.082) 2.421 4.327 ( 0.689 -1.685 2.033) 2.729 4.327 ( 0.689 1.685 2.033) 2.729 4.352 ( -0.898 -0.714 -1.156) 1.629 4.352 ( -0.898 0.714 -1.156) 1.629 4.511 ( 2.355 -0.138 -0.861) 2.511 4.511 ( 2.355 0.138 -0.861) 2.511 4.557 ( 0.033 -0.299 0.146) 0.334 4.557 ( 0.033 0.299 0.146) 0.334 4.609 ( -0.106 -2.846 -1.817) 3.378 4.609 ( -0.106 2.846 -1.817) 3.378 4.659 ( 0.341 -1.008 -1.222) 1.621 4.659 ( 0.341 1.009 -1.222) 1.621 4.747 ( 0.426 -3.032 -4.446) 5.398 4.747 ( 0.426 3.032 -4.446) 5.398 4.817 ( -0.542 -1.801 1.443) 2.370 4.817 ( -0.542 1.801 1.443) 2.370 4.930 ( -1.623 -2.703 -0.846) 3.264 4.930 ( -1.623 2.703 -0.846) 3.264 4.956 ( 1.537 -2.068 2.170) 3.369 4.956 ( 1.537 2.068 2.170) 3.369 5.056 ( 1.316 -2.467 -0.848) 2.922 5.056 ( 1.316 2.467 -0.848) 2.922 5.162 ( -2.410 -1.304 -0.214) 2.748 5.162 ( -2.410 1.304 -0.214) 2.748 5.219 ( -1.473 -3.267 -0.281) 3.594 5.219 ( -1.473 3.267 -0.281) 3.594 5.332 ( 0.751 -4.189 1.047) 4.383 5.332 ( 0.751 4.189 1.047) 4.383 5.373 ( 3.844 -2.147 -2.382) 5.006 5.373 ( 3.844 2.147 -2.382) 5.006 5.477 ( -0.715 -1.836 1.638) 2.562 5.477 ( -0.715 1.836 1.638) 2.562 5.524 ( -1.622 -1.878 0.467) 2.525 5.524 ( -1.622 1.878 0.467) 2.525 5.553 ( 0.423 -3.837 2.725) 4.725 5.553 ( 0.423 3.837 2.725) 4.725 5.670 ( 3.979 -2.164 -2.951) 5.406 5.670 ( 3.979 2.164 -2.951) 5.406 5.780 ( -5.555 -3.812 -1.836) 6.983 5.780 ( -5.555 3.812 -1.836) 6.983 5.909 ( 0.004 -0.404 0.184) 0.444 5.909 ( 0.004 0.404 0.184) 0.444 6.084 ( -0.308 -2.217 2.723) 3.525 6.084 ( -0.308 2.217 2.723) 3.525 6.155 ( -3.529 -1.330 2.340) 4.439 6.155 ( -3.529 1.330 2.340) 4.439 6.220 ( -1.926 -4.487 1.107) 5.007 6.220 ( -1.926 4.487 1.107) 5.007 6.299 ( 0.335 -1.923 -0.139) 1.957 6.299 ( 0.335 1.923 -0.139) 1.957 6.340 ( 1.218 -0.933 -3.496) 3.818 6.340 ( 1.218 0.933 -3.496) 3.818 6.436 ( 5.112 -2.391 -2.491) 6.169 6.436 ( 5.112 2.391 -2.491) 6.169 6.602 ( -4.359 -3.506 2.905) 6.304 6.602 ( -4.359 3.506 2.905) 6.304 6.698 ( 1.398 -3.143 -0.796) 3.531 6.698 ( 1.398 3.143 -0.796) 3.531 6.761 ( -1.572 -2.775 -0.264) 3.200 6.761 ( -1.572 2.775 -0.264) 3.200 6.802 ( 1.843 -3.147 0.714) 3.716 6.802 ( 1.843 3.147 0.714) 3.716 6.872 ( -0.527 -2.253 -3.213) 3.959 6.872 ( -0.527 2.253 -3.213) 3.959 6.990 ( 4.805 -1.688 -2.948) 5.885 6.990 ( 4.805 1.688 -2.948) 5.885 7.137 ( -1.583 -2.212 -1.247) 2.993 7.137 ( -1.583 2.212 -1.247) 2.993 7.302 ( -0.414 -2.464 0.479) 2.544 7.302 ( -0.414 2.464 0.479) 2.544 7.540 ( -0.448 -0.496 1.248) 1.416 7.540 ( -0.448 0.496 1.248) 1.416 7.566 ( 0.277 -1.118 1.059) 1.565 7.566 ( 0.277 1.118 1.059) 1.565 7.621 ( 0.634 -0.612 -0.878) 1.244 7.621 ( 0.634 0.612 -0.878) 1.244 7.707 ( 0.039 -1.198 1.331) 1.791 7.707 ( 0.039 1.198 1.331) 1.791 7.808 ( -0.819 -0.900 0.978) 1.561 7.808 ( -0.819 0.900 0.978) 1.561 7.898 ( -0.058 -1.520 -2.282) 2.742 7.898 ( -0.058 1.520 -2.282) 2.742 8.055 ( -0.826 -1.371 4.701) 4.966 8.055 ( -0.826 1.371 4.701) 4.966 8.179 ( -1.105 -1.145 2.567) 3.021 8.179 ( -1.105 1.145 2.567) 3.021 8.304 ( 3.173 -1.100 0.202) 3.364 8.304 ( 3.173 1.100 0.202) 3.364 8.441 ( -0.620 -3.427 -0.292) 3.495 8.441 ( -0.620 3.427 -0.292) 3.495 8.535 ( -1.289 -1.722 -0.463) 2.200 8.535 ( -1.289 1.722 -0.463) 2.200 8.612 ( 1.090 -3.599 1.045) 3.903 8.612 ( 1.090 3.599 1.045) 3.903 8.656 ( -1.912 -1.167 0.545) 2.305 8.656 ( -1.912 1.167 0.545) 2.305 8.726 ( -0.448 -1.631 -0.903) 1.918 8.726 ( -0.448 1.631 -0.903) 1.918 8.819 ( 2.132 -1.062 -2.938) 3.782 8.819 ( 2.132 1.062 -2.938) 3.782 9.060 ( 0.394 -0.514 2.565) 2.645 9.060 ( 0.394 0.514 2.565) 2.645 9.258 ( -0.786 -0.686 -1.946) 2.208 9.258 ( -0.786 0.686 -1.946) 2.208 9.350 ( 0.031 -0.631 0.541) 0.832 9.350 ( 0.031 0.631 0.541) 0.832 9.412 ( -2.665 -1.475 0.121) 3.048 9.412 ( -2.665 1.475 0.121) 3.048 9.478 ( 2.458 -0.329 1.764) 3.043 9.478 ( 2.458 0.329 1.764) 3.043 9.932 ( 0.155 -0.397 0.963) 1.053 9.932 ( 0.155 0.397 0.963) 1.053 9.992 ( -0.085 -0.618 0.833) 1.041 9.992 ( -0.085 0.618 0.833) 1.041 10.428 ( -0.013 -0.896 0.923) 1.286 10.428 ( -0.013 0.896 0.923) 1.286 10.453 ( -0.055 -0.526 -0.476) 0.712 10.453 ( -0.055 0.526 -0.476) 0.712 10.846 ( 0.794 -0.910 1.605) 2.008 10.846 ( 0.794 0.910 1.605) 2.008 11.024 ( -0.698 -1.292 -2.689) 3.064 11.024 ( -0.698 1.292 -2.689) 3.064 12.399 ( -0.075 -0.711 4.593) 4.648 12.399 ( -0.075 0.711 4.593) 4.649 12.564 ( 0.084 -1.502 -5.390) 5.596 12.564 ( 0.084 1.502 -5.390) 5.596 13.600 ( -0.037 -0.459 1.228) 1.311 13.600 ( -0.037 0.459 1.228) 1.311 13.662 ( -0.034 -0.833 -1.221) 1.478 13.662 ( -0.034 0.833 -1.221) 1.478 14.318 ( 0.173 -0.582 -0.309) 0.681 14.318 ( 0.173 0.582 -0.309) 0.681 14.956 ( 0.779 -0.620 1.204) 1.562 14.956 ( 0.779 0.620 1.204) 1.562 15.039 ( 0.250 -1.516 0.759) 1.714 15.039 ( 0.250 1.516 0.759) 1.714 15.197 ( -1.362 -1.232 2.103) 2.792 15.197 ( -1.362 1.232 2.103) 2.792 15.378 ( -0.690 -1.379 -4.413) 4.674 15.378 ( -0.690 1.379 -4.413) 4.674 15.625 ( 2.286 -1.601 -0.280) 2.805 15.625 ( 2.286 1.601 -0.280) 2.805 15.883 ( -1.895 -2.961 1.050) 3.669 15.883 ( -1.895 2.961 1.050) 3.669 15.937 ( 0.493 -2.704 -0.463) 2.788 15.937 ( 0.493 2.704 -0.463) 2.788 16.435 ( 0.145 -0.322 -0.985) 1.046 16.435 ( 0.145 0.322 -0.985) 1.046 16.616 ( -0.028 -0.521 0.799) 0.954 16.616 ( -0.028 0.521 0.799) 0.954 =================== 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 3/24480 10.0 345.931 231.856 387.384 0.000 9.519 0.000 3/24480 20.0 55.302 41.179 68.219 0.000 3.194 0.000 3/24480 30.0 20.252 16.614 25.736 0.000 1.507 0.000 3/24480 40.0 10.619 9.210 13.549 0.000 0.859 0.000 3/24480 50.0 6.711 6.035 8.523 0.000 0.561 0.000 3/24480 60.0 4.743 4.373 5.983 0.000 0.403 0.000 3/24480 70.0 3.605 3.384 4.519 0.000 0.308 0.000 3/24480 80.0 2.881 2.742 3.594 0.000 0.246 0.000 3/24480 90.0 2.389 2.298 2.968 0.000 0.204 0.000 3/24480 100.0 2.035 1.975 2.522 0.000 0.173 0.000 3/24480 110.0 1.771 1.730 2.190 0.000 0.150 0.000 3/24480 120.0 1.567 1.540 1.935 0.000 0.132 0.000 3/24480 130.0 1.405 1.388 1.734 0.000 0.118 0.000 3/24480 140.0 1.273 1.263 1.571 0.000 0.107 0.000 3/24480 150.0 1.164 1.160 1.436 0.000 0.097 0.000 3/24480 160.0 1.073 1.073 1.324 0.000 0.089 0.000 3/24480 170.0 0.995 0.998 1.228 0.000 0.083 0.000 3/24480 180.0 0.928 0.933 1.146 0.000 0.077 0.000 3/24480 190.0 0.870 0.877 1.074 0.000 0.072 0.000 3/24480 200.0 0.818 0.827 1.011 0.000 0.068 0.000 3/24480 210.0 0.773 0.783 0.956 0.000 0.064 0.000 3/24480 220.0 0.732 0.743 0.906 0.000 0.060 0.000 3/24480 230.0 0.696 0.707 0.862 0.000 0.057 0.000 3/24480 240.0 0.663 0.675 0.821 0.000 0.054 0.000 3/24480 250.0 0.633 0.646 0.785 0.000 0.052 0.000 3/24480 260.0 0.606 0.619 0.752 0.000 0.050 0.000 3/24480 270.0 0.581 0.594 0.721 0.000 0.047 0.000 3/24480 280.0 0.558 0.571 0.693 0.000 0.046 0.000 3/24480 290.0 0.537 0.551 0.667 0.000 0.044 0.000 3/24480 300.0 0.518 0.531 0.643 0.000 0.042 0.000 3/24480 310.0 0.500 0.513 0.621 0.000 0.041 0.000 3/24480 320.0 0.483 0.496 0.600 0.000 0.039 0.000 3/24480 330.0 0.467 0.480 0.581 0.000 0.038 0.000 3/24480 340.0 0.452 0.466 0.563 0.000 0.037 0.000 3/24480 350.0 0.439 0.452 0.546 0.000 0.036 0.000 3/24480 360.0 0.426 0.439 0.530 0.000 0.034 0.000 3/24480 370.0 0.413 0.426 0.515 0.000 0.033 0.000 3/24480 380.0 0.402 0.415 0.501 0.000 0.033 0.000 3/24480 390.0 0.391 0.404 0.487 0.000 0.032 0.000 3/24480 400.0 0.381 0.393 0.475 0.000 0.031 0.000 3/24480 410.0 0.371 0.383 0.462 0.000 0.030 0.000 3/24480 420.0 0.362 0.374 0.451 0.000 0.029 0.000 3/24480 430.0 0.353 0.365 0.440 0.000 0.028 0.000 3/24480 440.0 0.345 0.356 0.430 0.000 0.028 0.000 3/24480 450.0 0.337 0.348 0.420 0.000 0.027 0.000 3/24480 460.0 0.329 0.341 0.411 0.000 0.027 0.000 3/24480 470.0 0.322 0.333 0.402 0.000 0.026 0.000 3/24480 480.0 0.315 0.326 0.393 0.000 0.025 0.000 3/24480 490.0 0.308 0.319 0.385 0.000 0.025 0.000 3/24480 500.0 0.302 0.313 0.377 0.000 0.024 0.000 3/24480 510.0 0.296 0.306 0.369 0.000 0.024 0.000 3/24480 520.0 0.290 0.300 0.362 0.000 0.023 0.000 3/24480 530.0 0.284 0.295 0.355 0.000 0.023 0.000 3/24480 540.0 0.279 0.289 0.348 0.000 0.022 0.000 3/24480 550.0 0.274 0.284 0.342 0.000 0.022 0.000 3/24480 560.0 0.269 0.279 0.335 0.000 0.022 0.000 3/24480 570.0 0.264 0.274 0.329 0.000 0.021 0.000 3/24480 580.0 0.259 0.269 0.324 0.000 0.021 0.000 3/24480 590.0 0.255 0.264 0.318 0.000 0.020 0.000 3/24480 600.0 0.250 0.260 0.313 0.000 0.020 0.000 3/24480 610.0 0.246 0.256 0.307 0.000 0.020 0.000 3/24480 620.0 0.242 0.251 0.302 0.000 0.019 0.000 3/24480 630.0 0.238 0.247 0.298 0.000 0.019 0.000 3/24480 640.0 0.234 0.243 0.293 0.000 0.019 0.000 3/24480 650.0 0.231 0.240 0.288 0.000 0.019 0.000 3/24480 660.0 0.227 0.236 0.284 0.000 0.018 0.000 3/24480 670.0 0.224 0.232 0.280 0.000 0.018 0.000 3/24480 680.0 0.220 0.229 0.275 0.000 0.018 0.000 3/24480 690.0 0.217 0.226 0.271 0.000 0.017 0.000 3/24480 700.0 0.214 0.222 0.267 0.000 0.017 0.000 3/24480 710.0 0.211 0.219 0.264 0.000 0.017 0.000 3/24480 720.0 0.208 0.216 0.260 0.000 0.017 0.000 3/24480 730.0 0.205 0.213 0.256 0.000 0.016 0.000 3/24480 740.0 0.202 0.210 0.253 0.000 0.016 0.000 3/24480 750.0 0.199 0.207 0.249 0.000 0.016 0.000 3/24480 760.0 0.197 0.205 0.246 0.000 0.016 0.000 3/24480 770.0 0.194 0.202 0.243 0.000 0.016 0.000 3/24480 780.0 0.192 0.199 0.240 0.000 0.015 0.000 3/24480 790.0 0.189 0.197 0.237 0.000 0.015 0.000 3/24480 800.0 0.187 0.194 0.234 0.000 0.015 0.000 3/24480 810.0 0.184 0.192 0.231 0.000 0.015 0.000 3/24480 820.0 0.182 0.190 0.228 0.000 0.015 0.000 3/24480 830.0 0.180 0.187 0.225 0.000 0.014 0.000 3/24480 840.0 0.178 0.185 0.222 0.000 0.014 0.000 3/24480 850.0 0.176 0.183 0.220 0.000 0.014 0.000 3/24480 860.0 0.174 0.181 0.217 0.000 0.014 0.000 3/24480 870.0 0.172 0.179 0.215 0.000 0.014 0.000 3/24480 880.0 0.170 0.177 0.212 0.000 0.014 0.000 3/24480 890.0 0.168 0.175 0.210 0.000 0.013 0.000 3/24480 900.0 0.166 0.173 0.207 0.000 0.013 0.000 3/24480 910.0 0.164 0.171 0.205 0.000 0.013 0.000 3/24480 920.0 0.162 0.169 0.203 0.000 0.013 0.000 3/24480 930.0 0.160 0.167 0.201 0.000 0.013 0.000 3/24480 940.0 0.159 0.165 0.199 0.000 0.013 0.000 3/24480 950.0 0.157 0.163 0.196 0.000 0.013 0.000 3/24480 960.0 0.155 0.162 0.194 0.000 0.012 0.000 3/24480 970.0 0.154 0.160 0.192 0.000 0.012 0.000 3/24480 980.0 0.152 0.158 0.190 0.000 0.012 0.000 3/24480 990.0 0.151 0.157 0.188 0.000 0.012 0.000 3/24480 1000.0 0.149 0.155 0.187 0.000 0.012 0.000 3/24480 Thermal conductivity related properties were written into "kappa-m385.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:05:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|