----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:58:34]------------------------- 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 15.576397727269692 0.000000000000000 0.000000000000000 b 0.000000000000000 7.550156360000000 0.000000000000000 c -0.150074099101312 0.000000000000000 17.324269563148327 Atomic positions (fractional): *1 Rb 0.64264054449437 0.02786514128131 0.49218168224577 85.468 2 Rb 0.35735945550563 0.52786514128131 0.00781831775423 85.468 3 Rb 0.35735945550563 0.97213485871869 0.50781831775423 85.468 4 Rb 0.64264054449437 0.47213485871869 0.99218168224577 85.468 *5 Rb 0.15415549858347 0.45441513427876 0.52242988139149 85.468 6 Rb 0.84584450141653 0.95441513427876 0.97757011860851 85.468 7 Rb 0.84584450141653 0.54558486572124 0.47757011860851 85.468 8 Rb 0.15415549858347 0.04558486572124 0.02242988139149 85.468 *9 Rb 0.42364940207606 0.46773683681782 0.61145733656605 85.468 10 Rb 0.57635059792394 0.96773683681782 0.88854266343395 85.468 11 Rb 0.57635059792394 0.53226316318218 0.38854266343395 85.468 12 Rb 0.42364940207606 0.03226316318218 0.11145733656605 85.468 *13 Rb 0.94264479544077 0.05028515923185 0.39868375187964 85.468 14 Rb 0.05735520455923 0.55028515923185 0.10131624812036 85.468 15 Rb 0.05735520455923 0.94971484076815 0.60131624812036 85.468 16 Rb 0.94264479544077 0.44971484076815 0.89868375187964 85.468 *17 In 0.18352843845097 0.71996696613860 0.33321549895295 114.818 18 In 0.81647156154903 0.21996696613860 0.16678450104705 114.818 19 In 0.81647156154903 0.28003303386140 0.66678450104705 114.818 20 In 0.18352843845097 0.78003303386140 0.83321549895295 114.818 *21 In 0.59314656148650 0.21337981511518 0.22938926906209 114.818 22 In 0.40685343851350 0.71337981511518 0.27061073093791 114.818 23 In 0.40685343851350 0.78662018488482 0.77061073093791 114.818 24 In 0.59314656148650 0.28662018488482 0.72938926906209 114.818 *25 In 0.31943189253508 0.23627758611279 0.32391319875428 114.818 26 In 0.68056810746492 0.73627758611279 0.17608680124572 114.818 27 In 0.68056810746492 0.76372241388721 0.67608680124572 114.818 28 In 0.31943189253508 0.26372241388721 0.82391319875428 114.818 *29 In 0.09326503154929 0.23691333442043 0.25851789607535 114.818 30 In 0.90673496845071 0.73691333442043 0.24148210392465 114.818 31 In 0.90673496845071 0.76308666557957 0.74148210392465 114.818 32 In 0.09326503154929 0.26308666557957 0.75851789607535 114.818 *33 Sb 0.52395550388216 0.53700432170376 0.17046746355664 121.760 34 Sb 0.47604449611784 0.03700432170376 0.32953253644336 121.760 35 Sb 0.47604449611784 0.46299567829624 0.82953253644336 121.760 36 Sb 0.52395550388216 0.96299567829624 0.67046746355664 121.760 *37 Sb 0.33645601643916 0.55700452411176 0.40649617106760 121.760 38 Sb 0.66354398356084 0.05700452411176 0.09350382893240 121.760 39 Sb 0.66354398356084 0.44299547588824 0.59350382893240 121.760 40 Sb 0.33645601643916 0.94299547588824 0.90649617106760 121.760 *41 Sb 0.17024175537819 0.06820233036300 0.39085811757681 121.760 42 Sb 0.82975824462181 0.56820233036300 0.10914188242319 121.760 43 Sb 0.82975824462181 0.93179766963700 0.60914188242319 121.760 44 Sb 0.17024175537819 0.43179766963700 0.89085811757681 121.760 *45 Sb 0.24942492301581 0.16390032707416 0.67573227011297 121.760 46 Sb 0.75057507698419 0.66390032707416 0.82426772988703 121.760 47 Sb 0.75057507698419 0.83609967292584 0.32426772988703 121.760 48 Sb 0.24942492301581 0.33609967292584 0.17573227011297 121.760 *49 Sb 0.02244919066985 0.53485051653363 0.33902647760966 121.760 50 Sb 0.97755080933015 0.03485051653363 0.16097352239034 121.760 51 Sb 0.97755080933015 0.46514948346638 0.66097352239034 121.760 52 Sb 0.02244919066985 0.96514948346637 0.83902647760966 121.760 *53 Sb 0.25094509989638 0.78450770950077 0.68090860730819 121.760 54 Sb 0.74905490010362 0.28450770950077 0.81909139269181 121.760 55 Sb 0.74905490010362 0.21549229049923 0.31909139269181 121.760 56 Sb 0.25094509989638 0.71549229049923 0.18090860730819 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.576397727269692 0.000000000000000 0.000000000000000 b 0.000000000000000 7.550156360000000 0.000000000000000 c -0.150074099101312 0.000000000000000 17.324269563148327 Atomic positions (fractional): *1 Rb 0.64264054449437 0.02786514128131 0.49218168224577 85.468 > 1 2 Rb 0.35735945550563 0.52786514128131 0.00781831775423 85.468 > 2 3 Rb 0.35735945550563 0.97213485871869 0.50781831775423 85.468 > 3 4 Rb 0.64264054449437 0.47213485871869 0.99218168224577 85.468 > 4 *5 Rb 0.15415549858347 0.45441513427876 0.52242988139149 85.468 > 5 6 Rb 0.84584450141653 0.95441513427876 0.97757011860851 85.468 > 6 7 Rb 0.84584450141653 0.54558486572124 0.47757011860851 85.468 > 7 8 Rb 0.15415549858347 0.04558486572124 0.02242988139149 85.468 > 8 *9 Rb 0.42364940207606 0.46773683681782 0.61145733656605 85.468 > 9 10 Rb 0.57635059792394 0.96773683681782 0.88854266343395 85.468 > 10 11 Rb 0.57635059792394 0.53226316318218 0.38854266343395 85.468 > 11 12 Rb 0.42364940207606 0.03226316318218 0.11145733656605 85.468 > 12 *13 Rb 0.94264479544077 0.05028515923185 0.39868375187964 85.468 > 13 14 Rb 0.05735520455923 0.55028515923185 0.10131624812036 85.468 > 14 15 Rb 0.05735520455923 0.94971484076815 0.60131624812036 85.468 > 15 16 Rb 0.94264479544077 0.44971484076815 0.89868375187964 85.468 > 16 *17 In 0.18352843845097 0.71996696613860 0.33321549895295 114.818 > 17 18 In 0.81647156154903 0.21996696613860 0.16678450104705 114.818 > 18 19 In 0.81647156154903 0.28003303386140 0.66678450104705 114.818 > 19 20 In 0.18352843845097 0.78003303386140 0.83321549895295 114.818 > 20 *21 In 0.59314656148650 0.21337981511518 0.22938926906209 114.818 > 21 22 In 0.40685343851350 0.71337981511518 0.27061073093791 114.818 > 22 23 In 0.40685343851350 0.78662018488482 0.77061073093791 114.818 > 23 24 In 0.59314656148650 0.28662018488482 0.72938926906209 114.818 > 24 *25 In 0.31943189253508 0.23627758611279 0.32391319875428 114.818 > 25 26 In 0.68056810746492 0.73627758611279 0.17608680124572 114.818 > 26 27 In 0.68056810746492 0.76372241388721 0.67608680124572 114.818 > 27 28 In 0.31943189253508 0.26372241388721 0.82391319875428 114.818 > 28 *29 In 0.09326503154929 0.23691333442043 0.25851789607535 114.818 > 29 30 In 0.90673496845071 0.73691333442043 0.24148210392465 114.818 > 30 31 In 0.90673496845071 0.76308666557957 0.74148210392465 114.818 > 31 32 In 0.09326503154929 0.26308666557957 0.75851789607535 114.818 > 32 *33 Sb 0.52395550388216 0.53700432170376 0.17046746355664 121.760 > 33 34 Sb 0.47604449611784 0.03700432170376 0.32953253644336 121.760 > 34 35 Sb 0.47604449611784 0.46299567829624 0.82953253644336 121.760 > 35 36 Sb 0.52395550388216 0.96299567829624 0.67046746355664 121.760 > 36 *37 Sb 0.33645601643916 0.55700452411176 0.40649617106760 121.760 > 37 38 Sb 0.66354398356084 0.05700452411176 0.09350382893240 121.760 > 38 39 Sb 0.66354398356084 0.44299547588824 0.59350382893240 121.760 > 39 40 Sb 0.33645601643916 0.94299547588824 0.90649617106760 121.760 > 40 *41 Sb 0.17024175537819 0.06820233036300 0.39085811757681 121.760 > 41 42 Sb 0.82975824462181 0.56820233036300 0.10914188242319 121.760 > 42 43 Sb 0.82975824462181 0.93179766963700 0.60914188242319 121.760 > 43 44 Sb 0.17024175537819 0.43179766963700 0.89085811757681 121.760 > 44 *45 Sb 0.24942492301581 0.16390032707416 0.67573227011297 121.760 > 45 46 Sb 0.75057507698419 0.66390032707416 0.82426772988703 121.760 > 46 47 Sb 0.75057507698419 0.83609967292584 0.32426772988703 121.760 > 47 48 Sb 0.24942492301581 0.33609967292584 0.17573227011297 121.760 > 48 *49 Sb 0.02244919066985 0.53485051653363 0.33902647760966 121.760 > 49 50 Sb 0.97755080933015 0.03485051653363 0.16097352239034 121.760 > 50 51 Sb 0.97755080933015 0.46514948346638 0.66097352239034 121.760 > 51 52 Sb 0.02244919066985 0.96514948346637 0.83902647760966 121.760 > 52 *53 Sb 0.25094509989638 0.78450770950077 0.68090860730819 121.760 > 53 54 Sb 0.74905490010362 0.28450770950077 0.81909139269181 121.760 > 54 55 Sb 0.74905490010362 0.21549229049923 0.31909139269181 121.760 > 55 56 Sb 0.25094509989638 0.71549229049923 0.18090860730819 121.760 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.576397727269692 0.000000000000000 0.000000000000000 b 0.000000000000000 15.100312720000000 0.000000000000000 c -0.150074099101312 0.000000000000000 17.324269563148327 Atomic positions (fractional): *1 Rb 0.64264054449437 0.01393257064066 0.49218168224577 85.468 > 1 2 Rb 0.64264054449437 0.51393257064066 0.49218168224577 85.468 > 1 3 Rb 0.35735945550563 0.26393257064066 0.00781831775423 85.468 > 2 4 Rb 0.35735945550563 0.76393257064066 0.00781831775423 85.468 > 2 5 Rb 0.35735945550563 0.48606742935934 0.50781831775423 85.468 > 3 6 Rb 0.35735945550563 0.98606742935934 0.50781831775423 85.468 > 3 7 Rb 0.64264054449437 0.23606742935934 0.99218168224577 85.468 > 4 8 Rb 0.64264054449437 0.73606742935934 0.99218168224577 85.468 > 4 *9 Rb 0.15415549858347 0.22720756713938 0.52242988139149 85.468 > 5 10 Rb 0.15415549858347 0.72720756713938 0.52242988139149 85.468 > 5 11 Rb 0.84584450141653 0.47720756713938 0.97757011860851 85.468 > 6 12 Rb 0.84584450141653 0.97720756713938 0.97757011860851 85.468 > 6 13 Rb 0.84584450141653 0.27279243286062 0.47757011860851 85.468 > 7 14 Rb 0.84584450141653 0.77279243286062 0.47757011860851 85.468 > 7 15 Rb 0.15415549858347 0.02279243286062 0.02242988139149 85.468 > 8 16 Rb 0.15415549858347 0.52279243286062 0.02242988139149 85.468 > 8 *17 Rb 0.42364940207606 0.23386841840891 0.61145733656605 85.468 > 9 18 Rb 0.42364940207606 0.73386841840891 0.61145733656605 85.468 > 9 19 Rb 0.57635059792394 0.48386841840891 0.88854266343395 85.468 > 10 20 Rb 0.57635059792394 0.98386841840891 0.88854266343395 85.468 > 10 21 Rb 0.57635059792394 0.26613158159109 0.38854266343395 85.468 > 11 22 Rb 0.57635059792394 0.76613158159109 0.38854266343395 85.468 > 11 23 Rb 0.42364940207606 0.01613158159109 0.11145733656605 85.468 > 12 24 Rb 0.42364940207606 0.51613158159109 0.11145733656605 85.468 > 12 *25 Rb 0.94264479544077 0.02514257961593 0.39868375187964 85.468 > 13 26 Rb 0.94264479544077 0.52514257961593 0.39868375187964 85.468 > 13 27 Rb 0.05735520455923 0.27514257961593 0.10131624812036 85.468 > 14 28 Rb 0.05735520455923 0.77514257961593 0.10131624812036 85.468 > 14 29 Rb 0.05735520455923 0.47485742038407 0.60131624812036 85.468 > 15 30 Rb 0.05735520455923 0.97485742038407 0.60131624812036 85.468 > 15 31 Rb 0.94264479544077 0.22485742038407 0.89868375187964 85.468 > 16 32 Rb 0.94264479544077 0.72485742038407 0.89868375187964 85.468 > 16 *33 In 0.18352843845097 0.35998348306930 0.33321549895295 114.818 > 17 34 In 0.18352843845097 0.85998348306930 0.33321549895295 114.818 > 17 35 In 0.81647156154903 0.10998348306930 0.16678450104705 114.818 > 18 36 In 0.81647156154903 0.60998348306930 0.16678450104705 114.818 > 18 37 In 0.81647156154903 0.14001651693070 0.66678450104705 114.818 > 19 38 In 0.81647156154903 0.64001651693070 0.66678450104705 114.818 > 19 39 In 0.18352843845097 0.39001651693070 0.83321549895295 114.818 > 20 40 In 0.18352843845097 0.89001651693070 0.83321549895295 114.818 > 20 *41 In 0.59314656148650 0.10668990755759 0.22938926906209 114.818 > 21 42 In 0.59314656148650 0.60668990755759 0.22938926906209 114.818 > 21 43 In 0.40685343851350 0.35668990755759 0.27061073093791 114.818 > 22 44 In 0.40685343851350 0.85668990755759 0.27061073093791 114.818 > 22 45 In 0.40685343851350 0.39331009244241 0.77061073093791 114.818 > 23 46 In 0.40685343851350 0.89331009244241 0.77061073093791 114.818 > 23 47 In 0.59314656148650 0.14331009244241 0.72938926906209 114.818 > 24 48 In 0.59314656148650 0.64331009244241 0.72938926906209 114.818 > 24 *49 In 0.31943189253508 0.11813879305640 0.32391319875428 114.818 > 25 50 In 0.31943189253508 0.61813879305640 0.32391319875428 114.818 > 25 51 In 0.68056810746492 0.36813879305640 0.17608680124572 114.818 > 26 52 In 0.68056810746492 0.86813879305640 0.17608680124572 114.818 > 26 53 In 0.68056810746492 0.38186120694360 0.67608680124572 114.818 > 27 54 In 0.68056810746492 0.88186120694360 0.67608680124572 114.818 > 27 55 In 0.31943189253508 0.13186120694360 0.82391319875428 114.818 > 28 56 In 0.31943189253508 0.63186120694360 0.82391319875428 114.818 > 28 *57 In 0.09326503154929 0.11845666721021 0.25851789607535 114.818 > 29 58 In 0.09326503154929 0.61845666721021 0.25851789607535 114.818 > 29 59 In 0.90673496845071 0.36845666721021 0.24148210392465 114.818 > 30 60 In 0.90673496845071 0.86845666721021 0.24148210392465 114.818 > 30 61 In 0.90673496845071 0.38154333278979 0.74148210392465 114.818 > 31 62 In 0.90673496845071 0.88154333278979 0.74148210392465 114.818 > 31 63 In 0.09326503154929 0.13154333278979 0.75851789607535 114.818 > 32 64 In 0.09326503154929 0.63154333278979 0.75851789607535 114.818 > 32 *65 Sb 0.52395550388216 0.26850216085188 0.17046746355664 121.760 > 33 66 Sb 0.52395550388216 0.76850216085188 0.17046746355664 121.760 > 33 67 Sb 0.47604449611784 0.01850216085188 0.32953253644336 121.760 > 34 68 Sb 0.47604449611784 0.51850216085188 0.32953253644336 121.760 > 34 69 Sb 0.47604449611784 0.23149783914812 0.82953253644336 121.760 > 35 70 Sb 0.47604449611784 0.73149783914812 0.82953253644336 121.760 > 35 71 Sb 0.52395550388216 0.48149783914812 0.67046746355664 121.760 > 36 72 Sb 0.52395550388216 0.98149783914812 0.67046746355664 121.760 > 36 *73 Sb 0.33645601643916 0.27850226205588 0.40649617106760 121.760 > 37 74 Sb 0.33645601643916 0.77850226205588 0.40649617106760 121.760 > 37 75 Sb 0.66354398356084 0.02850226205588 0.09350382893240 121.760 > 38 76 Sb 0.66354398356084 0.52850226205588 0.09350382893240 121.760 > 38 77 Sb 0.66354398356084 0.22149773794412 0.59350382893240 121.760 > 39 78 Sb 0.66354398356084 0.72149773794412 0.59350382893240 121.760 > 39 79 Sb 0.33645601643916 0.47149773794412 0.90649617106760 121.760 > 40 80 Sb 0.33645601643916 0.97149773794412 0.90649617106760 121.760 > 40 *81 Sb 0.17024175537819 0.03410116518150 0.39085811757681 121.760 > 41 82 Sb 0.17024175537819 0.53410116518150 0.39085811757681 121.760 > 41 83 Sb 0.82975824462181 0.28410116518150 0.10914188242319 121.760 > 42 84 Sb 0.82975824462181 0.78410116518150 0.10914188242319 121.760 > 42 85 Sb 0.82975824462181 0.46589883481850 0.60914188242319 121.760 > 43 86 Sb 0.82975824462181 0.96589883481850 0.60914188242319 121.760 > 43 87 Sb 0.17024175537819 0.21589883481850 0.89085811757681 121.760 > 44 88 Sb 0.17024175537819 0.71589883481850 0.89085811757681 121.760 > 44 *89 Sb 0.24942492301581 0.08195016353708 0.67573227011297 121.760 > 45 90 Sb 0.24942492301581 0.58195016353708 0.67573227011297 121.760 > 45 91 Sb 0.75057507698419 0.33195016353708 0.82426772988703 121.760 > 46 92 Sb 0.75057507698419 0.83195016353708 0.82426772988703 121.760 > 46 93 Sb 0.75057507698419 0.41804983646292 0.32426772988703 121.760 > 47 94 Sb 0.75057507698419 0.91804983646292 0.32426772988703 121.760 > 47 95 Sb 0.24942492301581 0.16804983646292 0.17573227011297 121.760 > 48 96 Sb 0.24942492301581 0.66804983646292 0.17573227011297 121.760 > 48 *97 Sb 0.02244919066985 0.26742525826681 0.33902647760966 121.760 > 49 98 Sb 0.02244919066985 0.76742525826681 0.33902647760966 121.760 > 49 99 Sb 0.97755080933015 0.01742525826681 0.16097352239034 121.760 > 50 100 Sb 0.97755080933015 0.51742525826681 0.16097352239034 121.760 > 50 101 Sb 0.97755080933015 0.23257474173319 0.66097352239034 121.760 > 51 102 Sb 0.97755080933015 0.73257474173319 0.66097352239034 121.760 > 51 103 Sb 0.02244919066985 0.48257474173319 0.83902647760966 121.760 > 52 104 Sb 0.02244919066985 0.98257474173319 0.83902647760966 121.760 > 52 *105 Sb 0.25094509989638 0.39225385475038 0.68090860730819 121.760 > 53 106 Sb 0.25094509989638 0.89225385475038 0.68090860730819 121.760 > 53 107 Sb 0.74905490010362 0.14225385475038 0.81909139269181 121.760 > 54 108 Sb 0.74905490010362 0.64225385475038 0.81909139269181 121.760 > 54 109 Sb 0.74905490010362 0.10774614524962 0.31909139269181 121.760 > 55 110 Sb 0.74905490010362 0.60774614524962 0.31909139269181 121.760 > 55 111 Sb 0.25094509989638 0.35774614524962 0.18090860730819 121.760 > 56 112 Sb 0.25094509989638 0.85774614524962 0.18090860730819 121.760 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.4196043 0.0000000 0.0320931 0.0000000 17.6842162 0.0000000 0.0321146 0.0000000 9.8122243 -------------------------- Born effective charges -------------------------- 1 Rb 0.9588140 -0.0299576 0.1553556 -0.0594030 0.8722593 0.0562406 0.2096805 0.0766292 2.1421120 2 Rb 0.9588140 0.0299576 0.1553556 0.0594030 0.8722593 -0.0562406 0.2096805 -0.0766292 2.1421120 3 Rb 0.9588140 -0.0299576 0.1553556 -0.0594030 0.8722593 0.0562406 0.2096805 0.0766292 2.1421120 4 Rb 0.9588140 0.0299576 0.1553556 0.0594030 0.8722593 -0.0562406 0.2096805 -0.0766292 2.1421120 5 Rb 0.9430019 0.0324387 -0.1325369 0.0045288 0.9775971 -0.0077401 -0.2373368 0.0393276 2.2033554 6 Rb 0.9430019 -0.0324387 -0.1325369 -0.0045288 0.9775971 0.0077401 -0.2373368 -0.0393276 2.2033554 7 Rb 0.9430019 0.0324387 -0.1325369 0.0045288 0.9775971 -0.0077401 -0.2373368 0.0393276 2.2033554 8 Rb 0.9430019 -0.0324387 -0.1325369 -0.0045288 0.9775971 0.0077401 -0.2373368 -0.0393276 2.2033554 9 Rb 1.3681361 0.0492954 0.1277077 -0.0791849 1.4020079 0.0077393 0.2176602 -0.0280965 1.3420164 10 Rb 1.3681361 -0.0492954 0.1277077 0.0791849 1.4020079 -0.0077393 0.2176602 0.0280965 1.3420164 11 Rb 1.3681361 0.0492954 0.1277077 -0.0791849 1.4020079 0.0077393 0.2176602 -0.0280965 1.3420164 12 Rb 1.3681361 -0.0492954 0.1277077 0.0791849 1.4020079 -0.0077393 0.2176602 0.0280965 1.3420164 13 Rb 1.2744930 0.0860883 -0.2041702 0.2101027 1.2770395 -0.0116526 -0.1916879 0.0003147 1.3988745 14 Rb 1.2744930 -0.0860883 -0.2041702 -0.2101027 1.2770395 0.0116526 -0.1916879 -0.0003147 1.3988745 15 Rb 1.2744930 0.0860883 -0.2041702 0.2101027 1.2770395 -0.0116526 -0.1916879 0.0003147 1.3988745 16 Rb 1.2744930 -0.0860883 -0.2041702 -0.2101027 1.2770395 0.0116526 -0.1916879 -0.0003147 1.3988745 17 In 2.7540285 0.2072556 -0.3253957 -0.5329050 2.3324160 0.8498731 0.0927099 0.0568725 0.7911263 18 In 2.7540285 -0.2072556 -0.3253957 0.5329050 2.3324160 -0.8498731 0.0927099 -0.0568725 0.7911263 19 In 2.7540285 0.2072556 -0.3253957 -0.5329050 2.3324160 0.8498731 0.0927099 0.0568725 0.7911263 20 In 2.7540285 -0.2072556 -0.3253957 0.5329050 2.3324160 -0.8498731 0.0927099 -0.0568725 0.7911263 21 In 2.6042702 0.1365795 -0.9322178 -0.7545642 2.1995920 -1.0997306 -0.2249727 -0.1244715 0.6589744 22 In 2.6042702 -0.1365795 -0.9322178 0.7545642 2.1995920 1.0997306 -0.2249727 0.1244715 0.6589744 23 In 2.6042702 0.1365795 -0.9322178 -0.7545642 2.1995920 -1.0997306 -0.2249727 -0.1244715 0.6589744 24 In 2.6042702 -0.1365795 -0.9322178 0.7545642 2.1995920 1.0997306 -0.2249727 0.1244715 0.6589744 25 In 2.7726892 -0.3583764 0.1035984 -0.0557137 2.2411944 -0.0522214 -0.1091145 -0.0974163 0.6424494 26 In 2.7726892 0.3583764 0.1035984 0.0557137 2.2411944 0.0522214 -0.1091145 0.0974163 0.6424494 27 In 2.7726892 -0.3583764 0.1035984 -0.0557137 2.2411944 -0.0522214 -0.1091145 -0.0974163 0.6424494 28 In 2.7726892 0.3583764 0.1035984 0.0557137 2.2411944 0.0522214 -0.1091145 0.0974163 0.6424494 29 In 2.5778052 0.2846294 0.8037351 -0.0404805 2.2328880 0.4515672 0.2956982 0.0251803 0.6657458 30 In 2.5778052 -0.2846294 0.8037351 0.0404805 2.2328880 -0.4515672 0.2956982 -0.0251803 0.6657458 31 In 2.5778052 0.2846294 0.8037351 -0.0404805 2.2328880 0.4515672 0.2956982 0.0251803 0.6657458 32 In 2.5778052 -0.2846294 0.8037351 0.0404805 2.2328880 -0.4515672 0.2956982 -0.0251803 0.6657458 33 Sb -2.6695265 -0.2444890 0.0278884 0.2192018 -2.9128527 0.0018254 0.0037865 0.0145976 -1.3173851 34 Sb -2.6695265 0.2444890 0.0278884 -0.2192018 -2.9128527 -0.0018254 0.0037865 -0.0145976 -1.3173851 35 Sb -2.6695265 -0.2444890 0.0278884 0.2192018 -2.9128527 0.0018254 0.0037865 0.0145976 -1.3173851 36 Sb -2.6695265 0.2444890 0.0278884 -0.2192018 -2.9128527 -0.0018254 0.0037865 -0.0145976 -1.3173851 37 Sb -2.9053700 -0.1638390 -0.0833289 0.3054926 -2.6548955 -0.1156956 -0.3693428 0.0560314 -2.0411190 38 Sb -2.9053700 0.1638390 -0.0833289 -0.3054926 -2.6548955 0.1156956 -0.3693428 -0.0560314 -2.0411190 39 Sb -2.9053700 -0.1638390 -0.0833289 0.3054926 -2.6548955 -0.1156956 -0.3693428 0.0560314 -2.0411190 40 Sb -2.9053700 0.1638390 -0.0833289 -0.3054926 -2.6548955 0.1156956 -0.3693428 -0.0560314 -2.0411190 41 Sb -2.8970967 0.1615534 0.2429054 -0.2059212 -2.8613902 0.2892497 0.1603405 0.1118358 -1.7528717 42 Sb -2.8970967 -0.1615534 0.2429054 0.2059212 -2.8613902 -0.2892497 0.1603405 -0.1118358 -1.7528717 43 Sb -2.8970967 0.1615534 0.2429054 -0.2059212 -2.8613902 0.2892497 0.1603405 0.1118358 -1.7528717 44 Sb -2.8970967 -0.1615534 0.2429054 0.2059212 -2.8613902 -0.2892497 0.1603405 -0.1118358 -1.7528717 45 Sb -1.6971074 -0.1586340 0.2251988 0.0140750 -1.2635098 -0.0268798 0.0358966 0.0997170 -1.4736075 46 Sb -1.6971074 0.1586340 0.2251988 -0.0140750 -1.2635098 0.0268798 0.0358966 -0.0997170 -1.4736075 47 Sb -1.6971074 -0.1586340 0.2251988 0.0140750 -1.2635098 -0.0268798 0.0358966 0.0997170 -1.4736075 48 Sb -1.6971074 0.1586340 0.2251988 -0.0140750 -1.2635098 0.0268798 0.0358966 -0.0997170 -1.4736075 49 Sb -2.7499636 -0.1889765 0.0628315 0.5186770 -2.6111151 -0.1165791 0.0486488 -0.0511207 -1.4936881 50 Sb -2.7499636 0.1889765 0.0628315 -0.5186770 -2.6111151 0.1165791 0.0486488 0.0511207 -1.4936881 51 Sb -2.7499636 -0.1889765 0.0628315 0.5186770 -2.6111151 -0.1165791 0.0486488 -0.0511207 -1.4936881 52 Sb -2.7499636 0.1889765 0.0628315 -0.5186770 -2.6111151 0.1165791 0.0486488 0.0511207 -1.4936881 53 Sb -2.3341738 -0.0425495 -0.0715717 0.0854128 -1.2312308 0.1553945 0.0680334 -0.2271114 -1.7659828 54 Sb -2.3341738 0.0425495 -0.0715717 -0.0854128 -1.2312308 -0.1553945 0.0680334 0.2271114 -1.7659828 55 Sb -2.3341738 -0.0425495 -0.0715717 0.0854128 -1.2312308 0.1553945 0.0680334 -0.2271114 -1.7659828 56 Sb -2.3341738 0.0425495 -0.0715717 -0.0854128 -1.2312308 -0.1553945 0.0680334 0.2271114 -1.7659828 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 1.805 Solver_block: 200 / 1680 - Time: 1.539 Solver_block: 300 / 1680 - Time: 1.541 Solver_block: 400 / 1680 - Time: 1.539 Solver_block: 500 / 1680 - Time: 1.540 Solver_block: 600 / 1680 - Time: 1.540 Solver_block: 700 / 1680 - Time: 1.541 Solver_block: 800 / 1680 - Time: 1.542 Solver_block: 900 / 1680 - Time: 1.543 Solver_block: 1000 / 1680 - Time: 1.543 Solver_block: 1100 / 1680 - Time: 1.541 Solver_block: 1200 / 1680 - Time: 1.541 Solver_block: 1300 / 1680 - Time: 1.543 Solver_block: 1400 / 1680 - Time: 1.544 Solver_block: 1500 / 1680 - Time: 1.541 Solver_block: 1600 / 1680 - Time: 1.539 Solver_block: 1680 / 1680 - Time: 1.273 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 27.014 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:00:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:00:15]------------------------- 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 15.576397727269692 0.000000000000000 0.000000000000000 b 0.000000000000000 7.550156360000000 0.000000000000000 c -0.150074099101312 0.000000000000000 17.324269563148327 Atomic positions (fractional): 1 Rb 0.64264054449437 0.02786514128131 0.49218168224577 85.468 2 Rb 0.35735945550563 0.52786514128131 0.00781831775423 85.468 3 Rb 0.35735945550563 0.97213485871869 0.50781831775423 85.468 4 Rb 0.64264054449437 0.47213485871869 0.99218168224577 85.468 5 Rb 0.15415549858347 0.45441513427876 0.52242988139149 85.468 6 Rb 0.84584450141653 0.95441513427876 0.97757011860851 85.468 7 Rb 0.84584450141653 0.54558486572124 0.47757011860851 85.468 8 Rb 0.15415549858347 0.04558486572124 0.02242988139149 85.468 9 Rb 0.42364940207606 0.46773683681782 0.61145733656605 85.468 10 Rb 0.57635059792394 0.96773683681782 0.88854266343395 85.468 11 Rb 0.57635059792394 0.53226316318218 0.38854266343395 85.468 12 Rb 0.42364940207606 0.03226316318218 0.11145733656605 85.468 13 Rb 0.94264479544077 0.05028515923185 0.39868375187964 85.468 14 Rb 0.05735520455923 0.55028515923185 0.10131624812036 85.468 15 Rb 0.05735520455923 0.94971484076815 0.60131624812036 85.468 16 Rb 0.94264479544077 0.44971484076815 0.89868375187964 85.468 17 In 0.18352843845097 0.71996696613860 0.33321549895295 114.818 18 In 0.81647156154903 0.21996696613860 0.16678450104705 114.818 19 In 0.81647156154903 0.28003303386140 0.66678450104705 114.818 20 In 0.18352843845097 0.78003303386140 0.83321549895295 114.818 21 In 0.59314656148650 0.21337981511518 0.22938926906209 114.818 22 In 0.40685343851350 0.71337981511518 0.27061073093791 114.818 23 In 0.40685343851350 0.78662018488482 0.77061073093791 114.818 24 In 0.59314656148650 0.28662018488482 0.72938926906209 114.818 25 In 0.31943189253508 0.23627758611279 0.32391319875428 114.818 26 In 0.68056810746492 0.73627758611279 0.17608680124572 114.818 27 In 0.68056810746492 0.76372241388721 0.67608680124572 114.818 28 In 0.31943189253508 0.26372241388721 0.82391319875428 114.818 29 In 0.09326503154929 0.23691333442043 0.25851789607535 114.818 30 In 0.90673496845071 0.73691333442043 0.24148210392465 114.818 31 In 0.90673496845071 0.76308666557957 0.74148210392465 114.818 32 In 0.09326503154929 0.26308666557957 0.75851789607535 114.818 33 Sb 0.52395550388216 0.53700432170376 0.17046746355664 121.760 34 Sb 0.47604449611784 0.03700432170376 0.32953253644336 121.760 35 Sb 0.47604449611784 0.46299567829624 0.82953253644336 121.760 36 Sb 0.52395550388216 0.96299567829624 0.67046746355664 121.760 37 Sb 0.33645601643916 0.55700452411176 0.40649617106760 121.760 38 Sb 0.66354398356084 0.05700452411176 0.09350382893240 121.760 39 Sb 0.66354398356084 0.44299547588824 0.59350382893240 121.760 40 Sb 0.33645601643916 0.94299547588824 0.90649617106760 121.760 41 Sb 0.17024175537819 0.06820233036300 0.39085811757681 121.760 42 Sb 0.82975824462181 0.56820233036300 0.10914188242319 121.760 43 Sb 0.82975824462181 0.93179766963700 0.60914188242319 121.760 44 Sb 0.17024175537819 0.43179766963700 0.89085811757681 121.760 45 Sb 0.24942492301581 0.16390032707416 0.67573227011297 121.760 46 Sb 0.75057507698419 0.66390032707416 0.82426772988703 121.760 47 Sb 0.75057507698419 0.83609967292584 0.32426772988703 121.760 48 Sb 0.24942492301581 0.33609967292584 0.17573227011297 121.760 49 Sb 0.02244919066985 0.53485051653363 0.33902647760966 121.760 50 Sb 0.97755080933015 0.03485051653363 0.16097352239034 121.760 51 Sb 0.97755080933015 0.46514948346638 0.66097352239034 121.760 52 Sb 0.02244919066985 0.96514948346637 0.83902647760966 121.760 53 Sb 0.25094509989638 0.78450770950077 0.68090860730819 121.760 54 Sb 0.74905490010362 0.28450770950077 0.81909139269181 121.760 55 Sb 0.74905490010362 0.21549229049923 0.31909139269181 121.760 56 Sb 0.25094509989638 0.71549229049923 0.18090860730819 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.576397727269692 0.000000000000000 0.000000000000000 b 0.000000000000000 15.100312720000000 0.000000000000000 c -0.150074099101312 0.000000000000000 17.324269563148327 Atomic positions (fractional): 1 Rb 0.64264054449437 0.01393257064066 0.49218168224577 85.468 > 1 2 Rb 0.64264054449437 0.51393257064066 0.49218168224577 85.468 > 1 3 Rb 0.35735945550563 0.26393257064066 0.00781831775423 85.468 > 3 4 Rb 0.35735945550563 0.76393257064066 0.00781831775423 85.468 > 3 5 Rb 0.35735945550563 0.48606742935934 0.50781831775423 85.468 > 5 6 Rb 0.35735945550563 0.98606742935934 0.50781831775423 85.468 > 5 7 Rb 0.64264054449437 0.23606742935934 0.99218168224577 85.468 > 7 8 Rb 0.64264054449437 0.73606742935934 0.99218168224577 85.468 > 7 9 Rb 0.15415549858347 0.22720756713938 0.52242988139149 85.468 > 9 10 Rb 0.15415549858347 0.72720756713938 0.52242988139149 85.468 > 9 11 Rb 0.84584450141653 0.47720756713938 0.97757011860851 85.468 > 11 12 Rb 0.84584450141653 0.97720756713938 0.97757011860851 85.468 > 11 13 Rb 0.84584450141653 0.27279243286062 0.47757011860851 85.468 > 13 14 Rb 0.84584450141653 0.77279243286062 0.47757011860851 85.468 > 13 15 Rb 0.15415549858347 0.02279243286062 0.02242988139149 85.468 > 15 16 Rb 0.15415549858347 0.52279243286062 0.02242988139149 85.468 > 15 17 Rb 0.42364940207606 0.23386841840891 0.61145733656605 85.468 > 17 18 Rb 0.42364940207606 0.73386841840891 0.61145733656605 85.468 > 17 19 Rb 0.57635059792394 0.48386841840891 0.88854266343395 85.468 > 19 20 Rb 0.57635059792394 0.98386841840891 0.88854266343395 85.468 > 19 21 Rb 0.57635059792394 0.26613158159109 0.38854266343395 85.468 > 21 22 Rb 0.57635059792394 0.76613158159109 0.38854266343395 85.468 > 21 23 Rb 0.42364940207606 0.01613158159109 0.11145733656605 85.468 > 23 24 Rb 0.42364940207606 0.51613158159109 0.11145733656605 85.468 > 23 25 Rb 0.94264479544077 0.02514257961593 0.39868375187964 85.468 > 25 26 Rb 0.94264479544077 0.52514257961593 0.39868375187964 85.468 > 25 27 Rb 0.05735520455923 0.27514257961593 0.10131624812036 85.468 > 27 28 Rb 0.05735520455923 0.77514257961593 0.10131624812036 85.468 > 27 29 Rb 0.05735520455923 0.47485742038407 0.60131624812036 85.468 > 29 30 Rb 0.05735520455923 0.97485742038407 0.60131624812036 85.468 > 29 31 Rb 0.94264479544077 0.22485742038407 0.89868375187964 85.468 > 31 32 Rb 0.94264479544077 0.72485742038407 0.89868375187964 85.468 > 31 33 In 0.18352843845097 0.35998348306930 0.33321549895295 114.818 > 33 34 In 0.18352843845097 0.85998348306930 0.33321549895295 114.818 > 33 35 In 0.81647156154903 0.10998348306930 0.16678450104705 114.818 > 35 36 In 0.81647156154903 0.60998348306930 0.16678450104705 114.818 > 35 37 In 0.81647156154903 0.14001651693070 0.66678450104705 114.818 > 37 38 In 0.81647156154903 0.64001651693070 0.66678450104705 114.818 > 37 39 In 0.18352843845097 0.39001651693070 0.83321549895295 114.818 > 39 40 In 0.18352843845097 0.89001651693070 0.83321549895295 114.818 > 39 41 In 0.59314656148650 0.10668990755759 0.22938926906209 114.818 > 41 42 In 0.59314656148650 0.60668990755759 0.22938926906209 114.818 > 41 43 In 0.40685343851350 0.35668990755759 0.27061073093791 114.818 > 43 44 In 0.40685343851350 0.85668990755759 0.27061073093791 114.818 > 43 45 In 0.40685343851350 0.39331009244241 0.77061073093791 114.818 > 45 46 In 0.40685343851350 0.89331009244241 0.77061073093791 114.818 > 45 47 In 0.59314656148650 0.14331009244241 0.72938926906209 114.818 > 47 48 In 0.59314656148650 0.64331009244241 0.72938926906209 114.818 > 47 49 In 0.31943189253508 0.11813879305640 0.32391319875428 114.818 > 49 50 In 0.31943189253508 0.61813879305640 0.32391319875428 114.818 > 49 51 In 0.68056810746492 0.36813879305640 0.17608680124572 114.818 > 51 52 In 0.68056810746492 0.86813879305640 0.17608680124572 114.818 > 51 53 In 0.68056810746492 0.38186120694360 0.67608680124572 114.818 > 53 54 In 0.68056810746492 0.88186120694360 0.67608680124572 114.818 > 53 55 In 0.31943189253508 0.13186120694360 0.82391319875428 114.818 > 55 56 In 0.31943189253508 0.63186120694360 0.82391319875428 114.818 > 55 57 In 0.09326503154929 0.11845666721021 0.25851789607535 114.818 > 57 58 In 0.09326503154929 0.61845666721021 0.25851789607535 114.818 > 57 59 In 0.90673496845071 0.36845666721021 0.24148210392465 114.818 > 59 60 In 0.90673496845071 0.86845666721021 0.24148210392465 114.818 > 59 61 In 0.90673496845071 0.38154333278979 0.74148210392465 114.818 > 61 62 In 0.90673496845071 0.88154333278979 0.74148210392465 114.818 > 61 63 In 0.09326503154929 0.13154333278979 0.75851789607535 114.818 > 63 64 In 0.09326503154929 0.63154333278979 0.75851789607535 114.818 > 63 65 Sb 0.52395550388216 0.26850216085188 0.17046746355664 121.760 > 65 66 Sb 0.52395550388216 0.76850216085188 0.17046746355664 121.760 > 65 67 Sb 0.47604449611784 0.01850216085188 0.32953253644336 121.760 > 67 68 Sb 0.47604449611784 0.51850216085188 0.32953253644336 121.760 > 67 69 Sb 0.47604449611784 0.23149783914812 0.82953253644336 121.760 > 69 70 Sb 0.47604449611784 0.73149783914812 0.82953253644336 121.760 > 69 71 Sb 0.52395550388216 0.48149783914812 0.67046746355664 121.760 > 71 72 Sb 0.52395550388216 0.98149783914812 0.67046746355664 121.760 > 71 73 Sb 0.33645601643916 0.27850226205588 0.40649617106760 121.760 > 73 74 Sb 0.33645601643916 0.77850226205588 0.40649617106760 121.760 > 73 75 Sb 0.66354398356084 0.02850226205588 0.09350382893240 121.760 > 75 76 Sb 0.66354398356084 0.52850226205588 0.09350382893240 121.760 > 75 77 Sb 0.66354398356084 0.22149773794412 0.59350382893240 121.760 > 77 78 Sb 0.66354398356084 0.72149773794412 0.59350382893240 121.760 > 77 79 Sb 0.33645601643916 0.47149773794412 0.90649617106760 121.760 > 79 80 Sb 0.33645601643916 0.97149773794412 0.90649617106760 121.760 > 79 81 Sb 0.17024175537819 0.03410116518150 0.39085811757681 121.760 > 81 82 Sb 0.17024175537819 0.53410116518150 0.39085811757681 121.760 > 81 83 Sb 0.82975824462181 0.28410116518150 0.10914188242319 121.760 > 83 84 Sb 0.82975824462181 0.78410116518150 0.10914188242319 121.760 > 83 85 Sb 0.82975824462181 0.46589883481850 0.60914188242319 121.760 > 85 86 Sb 0.82975824462181 0.96589883481850 0.60914188242319 121.760 > 85 87 Sb 0.17024175537819 0.21589883481850 0.89085811757681 121.760 > 87 88 Sb 0.17024175537819 0.71589883481850 0.89085811757681 121.760 > 87 89 Sb 0.24942492301581 0.08195016353708 0.67573227011297 121.760 > 89 90 Sb 0.24942492301581 0.58195016353708 0.67573227011297 121.760 > 89 91 Sb 0.75057507698419 0.33195016353708 0.82426772988703 121.760 > 91 92 Sb 0.75057507698419 0.83195016353708 0.82426772988703 121.760 > 91 93 Sb 0.75057507698419 0.41804983646292 0.32426772988703 121.760 > 93 94 Sb 0.75057507698419 0.91804983646292 0.32426772988703 121.760 > 93 95 Sb 0.24942492301581 0.16804983646292 0.17573227011297 121.760 > 95 96 Sb 0.24942492301581 0.66804983646292 0.17573227011297 121.760 > 95 97 Sb 0.02244919066985 0.26742525826681 0.33902647760966 121.760 > 97 98 Sb 0.02244919066985 0.76742525826681 0.33902647760966 121.760 > 97 99 Sb 0.97755080933015 0.01742525826681 0.16097352239034 121.760 > 99 100 Sb 0.97755080933015 0.51742525826681 0.16097352239034 121.760 > 99 101 Sb 0.97755080933015 0.23257474173319 0.66097352239034 121.760 > 101 102 Sb 0.97755080933015 0.73257474173319 0.66097352239034 121.760 > 101 103 Sb 0.02244919066985 0.48257474173319 0.83902647760966 121.760 > 103 104 Sb 0.02244919066985 0.98257474173319 0.83902647760966 121.760 > 103 105 Sb 0.25094509989638 0.39225385475038 0.68090860730819 121.760 > 105 106 Sb 0.25094509989638 0.89225385475038 0.68090860730819 121.760 > 105 107 Sb 0.74905490010362 0.14225385475038 0.81909139269181 121.760 > 107 108 Sb 0.74905490010362 0.64225385475038 0.81909139269181 121.760 > 107 109 Sb 0.74905490010362 0.10774614524962 0.31909139269181 121.760 > 109 110 Sb 0.74905490010362 0.60774614524962 0.31909139269181 121.760 > 109 111 Sb 0.25094509989638 0.35774614524962 0.18090860730819 121.760 > 111 112 Sb 0.25094509989638 0.85774614524962 0.18090860730819 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.4196043 0.0000000 0.0320931 0.0000000 17.6842162 0.0000000 0.0321146 0.0000000 9.8122243 -------------------------- Born effective charges -------------------------- 1 Rb 0.9588140 -0.0299576 0.1553556 -0.0594030 0.8722593 0.0562406 0.2096805 0.0766292 2.1421120 2 Rb 0.9588140 0.0299576 0.1553556 0.0594030 0.8722593 -0.0562406 0.2096805 -0.0766292 2.1421120 3 Rb 0.9588140 -0.0299576 0.1553556 -0.0594030 0.8722593 0.0562406 0.2096805 0.0766292 2.1421120 4 Rb 0.9588140 0.0299576 0.1553556 0.0594030 0.8722593 -0.0562406 0.2096805 -0.0766292 2.1421120 5 Rb 0.9430019 0.0324387 -0.1325369 0.0045288 0.9775971 -0.0077401 -0.2373368 0.0393276 2.2033554 6 Rb 0.9430019 -0.0324387 -0.1325369 -0.0045288 0.9775971 0.0077401 -0.2373368 -0.0393276 2.2033554 7 Rb 0.9430019 0.0324387 -0.1325369 0.0045288 0.9775971 -0.0077401 -0.2373368 0.0393276 2.2033554 8 Rb 0.9430019 -0.0324387 -0.1325369 -0.0045288 0.9775971 0.0077401 -0.2373368 -0.0393276 2.2033554 9 Rb 1.3681361 0.0492954 0.1277077 -0.0791849 1.4020079 0.0077393 0.2176602 -0.0280965 1.3420164 10 Rb 1.3681361 -0.0492954 0.1277077 0.0791849 1.4020079 -0.0077393 0.2176602 0.0280965 1.3420164 11 Rb 1.3681361 0.0492954 0.1277077 -0.0791849 1.4020079 0.0077393 0.2176602 -0.0280965 1.3420164 12 Rb 1.3681361 -0.0492954 0.1277077 0.0791849 1.4020079 -0.0077393 0.2176602 0.0280965 1.3420164 13 Rb 1.2744930 0.0860883 -0.2041702 0.2101027 1.2770395 -0.0116526 -0.1916879 0.0003147 1.3988745 14 Rb 1.2744930 -0.0860883 -0.2041702 -0.2101027 1.2770395 0.0116526 -0.1916879 -0.0003147 1.3988745 15 Rb 1.2744930 0.0860883 -0.2041702 0.2101027 1.2770395 -0.0116526 -0.1916879 0.0003147 1.3988745 16 Rb 1.2744930 -0.0860883 -0.2041702 -0.2101027 1.2770395 0.0116526 -0.1916879 -0.0003147 1.3988745 17 In 2.7540285 0.2072556 -0.3253957 -0.5329050 2.3324160 0.8498731 0.0927099 0.0568725 0.7911263 18 In 2.7540285 -0.2072556 -0.3253957 0.5329050 2.3324160 -0.8498731 0.0927099 -0.0568725 0.7911263 19 In 2.7540285 0.2072556 -0.3253957 -0.5329050 2.3324160 0.8498731 0.0927099 0.0568725 0.7911263 20 In 2.7540285 -0.2072556 -0.3253957 0.5329050 2.3324160 -0.8498731 0.0927099 -0.0568725 0.7911263 21 In 2.6042702 0.1365795 -0.9322178 -0.7545642 2.1995920 -1.0997306 -0.2249727 -0.1244715 0.6589744 22 In 2.6042702 -0.1365795 -0.9322178 0.7545642 2.1995920 1.0997306 -0.2249727 0.1244715 0.6589744 23 In 2.6042702 0.1365795 -0.9322178 -0.7545642 2.1995920 -1.0997306 -0.2249727 -0.1244715 0.6589744 24 In 2.6042702 -0.1365795 -0.9322178 0.7545642 2.1995920 1.0997306 -0.2249727 0.1244715 0.6589744 25 In 2.7726892 -0.3583764 0.1035984 -0.0557137 2.2411944 -0.0522214 -0.1091145 -0.0974163 0.6424494 26 In 2.7726892 0.3583764 0.1035984 0.0557137 2.2411944 0.0522214 -0.1091145 0.0974163 0.6424494 27 In 2.7726892 -0.3583764 0.1035984 -0.0557137 2.2411944 -0.0522214 -0.1091145 -0.0974163 0.6424494 28 In 2.7726892 0.3583764 0.1035984 0.0557137 2.2411944 0.0522214 -0.1091145 0.0974163 0.6424494 29 In 2.5778052 0.2846294 0.8037351 -0.0404805 2.2328880 0.4515672 0.2956982 0.0251803 0.6657458 30 In 2.5778052 -0.2846294 0.8037351 0.0404805 2.2328880 -0.4515672 0.2956982 -0.0251803 0.6657458 31 In 2.5778052 0.2846294 0.8037351 -0.0404805 2.2328880 0.4515672 0.2956982 0.0251803 0.6657458 32 In 2.5778052 -0.2846294 0.8037351 0.0404805 2.2328880 -0.4515672 0.2956982 -0.0251803 0.6657458 33 Sb -2.6695265 -0.2444890 0.0278884 0.2192018 -2.9128527 0.0018254 0.0037865 0.0145976 -1.3173851 34 Sb -2.6695265 0.2444890 0.0278884 -0.2192018 -2.9128527 -0.0018254 0.0037865 -0.0145976 -1.3173851 35 Sb -2.6695265 -0.2444890 0.0278884 0.2192018 -2.9128527 0.0018254 0.0037865 0.0145976 -1.3173851 36 Sb -2.6695265 0.2444890 0.0278884 -0.2192018 -2.9128527 -0.0018254 0.0037865 -0.0145976 -1.3173851 37 Sb -2.9053700 -0.1638390 -0.0833289 0.3054926 -2.6548955 -0.1156956 -0.3693428 0.0560314 -2.0411190 38 Sb -2.9053700 0.1638390 -0.0833289 -0.3054926 -2.6548955 0.1156956 -0.3693428 -0.0560314 -2.0411190 39 Sb -2.9053700 -0.1638390 -0.0833289 0.3054926 -2.6548955 -0.1156956 -0.3693428 0.0560314 -2.0411190 40 Sb -2.9053700 0.1638390 -0.0833289 -0.3054926 -2.6548955 0.1156956 -0.3693428 -0.0560314 -2.0411190 41 Sb -2.8970967 0.1615534 0.2429054 -0.2059212 -2.8613902 0.2892497 0.1603405 0.1118358 -1.7528717 42 Sb -2.8970967 -0.1615534 0.2429054 0.2059212 -2.8613902 -0.2892497 0.1603405 -0.1118358 -1.7528717 43 Sb -2.8970967 0.1615534 0.2429054 -0.2059212 -2.8613902 0.2892497 0.1603405 0.1118358 -1.7528717 44 Sb -2.8970967 -0.1615534 0.2429054 0.2059212 -2.8613902 -0.2892497 0.1603405 -0.1118358 -1.7528717 45 Sb -1.6971074 -0.1586340 0.2251988 0.0140750 -1.2635098 -0.0268798 0.0358966 0.0997170 -1.4736075 46 Sb -1.6971074 0.1586340 0.2251988 -0.0140750 -1.2635098 0.0268798 0.0358966 -0.0997170 -1.4736075 47 Sb -1.6971074 -0.1586340 0.2251988 0.0140750 -1.2635098 -0.0268798 0.0358966 0.0997170 -1.4736075 48 Sb -1.6971074 0.1586340 0.2251988 -0.0140750 -1.2635098 0.0268798 0.0358966 -0.0997170 -1.4736075 49 Sb -2.7499636 -0.1889765 0.0628315 0.5186770 -2.6111151 -0.1165791 0.0486488 -0.0511207 -1.4936881 50 Sb -2.7499636 0.1889765 0.0628315 -0.5186770 -2.6111151 0.1165791 0.0486488 0.0511207 -1.4936881 51 Sb -2.7499636 -0.1889765 0.0628315 0.5186770 -2.6111151 -0.1165791 0.0486488 -0.0511207 -1.4936881 52 Sb -2.7499636 0.1889765 0.0628315 -0.5186770 -2.6111151 0.1165791 0.0486488 0.0511207 -1.4936881 53 Sb -2.3341738 -0.0425495 -0.0715717 0.0854128 -1.2312308 0.1553945 0.0680334 -0.2271114 -1.7659828 54 Sb -2.3341738 0.0425495 -0.0715717 -0.0854128 -1.2312308 -0.1553945 0.0680334 0.2271114 -1.7659828 55 Sb -2.3341738 -0.0425495 -0.0715717 0.0854128 -1.2312308 0.1553945 0.0680334 -0.2271114 -1.7659828 56 Sb -2.3341738 0.0425495 -0.0715717 -0.0854128 -1.2312308 -0.1553945 0.0680334 0.2271114 -1.7659828 ---------------------------------------------------------------------------- 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 17, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 25, 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 41, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 73, 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 89, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 97, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 105, 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] [-0.0001 0.0000 0.0100] [ 0.0001 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 05:01:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:01:18]------------------------- 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 15.576397727269692 0.000000000000000 0.000000000000000 b 0.000000000000000 7.550156360000000 0.000000000000000 c -0.150074099101312 0.000000000000000 17.324269563148327 Atomic positions (fractional): 1 Rb 0.64264054449437 0.02786514128131 0.49218168224577 85.468 2 Rb 0.35735945550563 0.52786514128131 0.00781831775423 85.468 3 Rb 0.35735945550563 0.97213485871869 0.50781831775423 85.468 4 Rb 0.64264054449437 0.47213485871869 0.99218168224577 85.468 5 Rb 0.15415549858347 0.45441513427876 0.52242988139149 85.468 6 Rb 0.84584450141653 0.95441513427876 0.97757011860851 85.468 7 Rb 0.84584450141653 0.54558486572124 0.47757011860851 85.468 8 Rb 0.15415549858347 0.04558486572124 0.02242988139149 85.468 9 Rb 0.42364940207606 0.46773683681782 0.61145733656605 85.468 10 Rb 0.57635059792394 0.96773683681782 0.88854266343395 85.468 11 Rb 0.57635059792394 0.53226316318218 0.38854266343395 85.468 12 Rb 0.42364940207606 0.03226316318218 0.11145733656605 85.468 13 Rb 0.94264479544077 0.05028515923185 0.39868375187964 85.468 14 Rb 0.05735520455923 0.55028515923185 0.10131624812036 85.468 15 Rb 0.05735520455923 0.94971484076815 0.60131624812036 85.468 16 Rb 0.94264479544077 0.44971484076815 0.89868375187964 85.468 17 In 0.18352843845097 0.71996696613860 0.33321549895295 114.818 18 In 0.81647156154903 0.21996696613860 0.16678450104705 114.818 19 In 0.81647156154903 0.28003303386140 0.66678450104705 114.818 20 In 0.18352843845097 0.78003303386140 0.83321549895295 114.818 21 In 0.59314656148650 0.21337981511518 0.22938926906209 114.818 22 In 0.40685343851350 0.71337981511518 0.27061073093791 114.818 23 In 0.40685343851350 0.78662018488482 0.77061073093791 114.818 24 In 0.59314656148650 0.28662018488482 0.72938926906209 114.818 25 In 0.31943189253508 0.23627758611279 0.32391319875428 114.818 26 In 0.68056810746492 0.73627758611279 0.17608680124572 114.818 27 In 0.68056810746492 0.76372241388721 0.67608680124572 114.818 28 In 0.31943189253508 0.26372241388721 0.82391319875428 114.818 29 In 0.09326503154929 0.23691333442043 0.25851789607535 114.818 30 In 0.90673496845071 0.73691333442043 0.24148210392465 114.818 31 In 0.90673496845071 0.76308666557957 0.74148210392465 114.818 32 In 0.09326503154929 0.26308666557957 0.75851789607535 114.818 33 Sb 0.52395550388216 0.53700432170376 0.17046746355664 121.760 34 Sb 0.47604449611784 0.03700432170376 0.32953253644336 121.760 35 Sb 0.47604449611784 0.46299567829624 0.82953253644336 121.760 36 Sb 0.52395550388216 0.96299567829624 0.67046746355664 121.760 37 Sb 0.33645601643916 0.55700452411176 0.40649617106760 121.760 38 Sb 0.66354398356084 0.05700452411176 0.09350382893240 121.760 39 Sb 0.66354398356084 0.44299547588824 0.59350382893240 121.760 40 Sb 0.33645601643916 0.94299547588824 0.90649617106760 121.760 41 Sb 0.17024175537819 0.06820233036300 0.39085811757681 121.760 42 Sb 0.82975824462181 0.56820233036300 0.10914188242319 121.760 43 Sb 0.82975824462181 0.93179766963700 0.60914188242319 121.760 44 Sb 0.17024175537819 0.43179766963700 0.89085811757681 121.760 45 Sb 0.24942492301581 0.16390032707416 0.67573227011297 121.760 46 Sb 0.75057507698419 0.66390032707416 0.82426772988703 121.760 47 Sb 0.75057507698419 0.83609967292584 0.32426772988703 121.760 48 Sb 0.24942492301581 0.33609967292584 0.17573227011297 121.760 49 Sb 0.02244919066985 0.53485051653363 0.33902647760966 121.760 50 Sb 0.97755080933015 0.03485051653363 0.16097352239034 121.760 51 Sb 0.97755080933015 0.46514948346638 0.66097352239034 121.760 52 Sb 0.02244919066985 0.96514948346637 0.83902647760966 121.760 53 Sb 0.25094509989638 0.78450770950077 0.68090860730819 121.760 54 Sb 0.74905490010362 0.28450770950077 0.81909139269181 121.760 55 Sb 0.74905490010362 0.21549229049923 0.31909139269181 121.760 56 Sb 0.25094509989638 0.71549229049923 0.18090860730819 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.576397727269692 0.000000000000000 0.000000000000000 b 0.000000000000000 15.100312720000000 0.000000000000000 c -0.150074099101312 0.000000000000000 17.324269563148327 Atomic positions (fractional): 1 Rb 0.64264054449437 0.01393257064066 0.49218168224577 85.468 > 1 2 Rb 0.64264054449437 0.51393257064066 0.49218168224577 85.468 > 1 3 Rb 0.35735945550563 0.26393257064066 0.00781831775423 85.468 > 3 4 Rb 0.35735945550563 0.76393257064066 0.00781831775423 85.468 > 3 5 Rb 0.35735945550563 0.48606742935934 0.50781831775423 85.468 > 5 6 Rb 0.35735945550563 0.98606742935934 0.50781831775423 85.468 > 5 7 Rb 0.64264054449437 0.23606742935934 0.99218168224577 85.468 > 7 8 Rb 0.64264054449437 0.73606742935934 0.99218168224577 85.468 > 7 9 Rb 0.15415549858347 0.22720756713938 0.52242988139149 85.468 > 9 10 Rb 0.15415549858347 0.72720756713938 0.52242988139149 85.468 > 9 11 Rb 0.84584450141653 0.47720756713938 0.97757011860851 85.468 > 11 12 Rb 0.84584450141653 0.97720756713938 0.97757011860851 85.468 > 11 13 Rb 0.84584450141653 0.27279243286062 0.47757011860851 85.468 > 13 14 Rb 0.84584450141653 0.77279243286062 0.47757011860851 85.468 > 13 15 Rb 0.15415549858347 0.02279243286062 0.02242988139149 85.468 > 15 16 Rb 0.15415549858347 0.52279243286062 0.02242988139149 85.468 > 15 17 Rb 0.42364940207606 0.23386841840891 0.61145733656605 85.468 > 17 18 Rb 0.42364940207606 0.73386841840891 0.61145733656605 85.468 > 17 19 Rb 0.57635059792394 0.48386841840891 0.88854266343395 85.468 > 19 20 Rb 0.57635059792394 0.98386841840891 0.88854266343395 85.468 > 19 21 Rb 0.57635059792394 0.26613158159109 0.38854266343395 85.468 > 21 22 Rb 0.57635059792394 0.76613158159109 0.38854266343395 85.468 > 21 23 Rb 0.42364940207606 0.01613158159109 0.11145733656605 85.468 > 23 24 Rb 0.42364940207606 0.51613158159109 0.11145733656605 85.468 > 23 25 Rb 0.94264479544077 0.02514257961593 0.39868375187964 85.468 > 25 26 Rb 0.94264479544077 0.52514257961593 0.39868375187964 85.468 > 25 27 Rb 0.05735520455923 0.27514257961593 0.10131624812036 85.468 > 27 28 Rb 0.05735520455923 0.77514257961593 0.10131624812036 85.468 > 27 29 Rb 0.05735520455923 0.47485742038407 0.60131624812036 85.468 > 29 30 Rb 0.05735520455923 0.97485742038407 0.60131624812036 85.468 > 29 31 Rb 0.94264479544077 0.22485742038407 0.89868375187964 85.468 > 31 32 Rb 0.94264479544077 0.72485742038407 0.89868375187964 85.468 > 31 33 In 0.18352843845097 0.35998348306930 0.33321549895295 114.818 > 33 34 In 0.18352843845097 0.85998348306930 0.33321549895295 114.818 > 33 35 In 0.81647156154903 0.10998348306930 0.16678450104705 114.818 > 35 36 In 0.81647156154903 0.60998348306930 0.16678450104705 114.818 > 35 37 In 0.81647156154903 0.14001651693070 0.66678450104705 114.818 > 37 38 In 0.81647156154903 0.64001651693070 0.66678450104705 114.818 > 37 39 In 0.18352843845097 0.39001651693070 0.83321549895295 114.818 > 39 40 In 0.18352843845097 0.89001651693070 0.83321549895295 114.818 > 39 41 In 0.59314656148650 0.10668990755759 0.22938926906209 114.818 > 41 42 In 0.59314656148650 0.60668990755759 0.22938926906209 114.818 > 41 43 In 0.40685343851350 0.35668990755759 0.27061073093791 114.818 > 43 44 In 0.40685343851350 0.85668990755759 0.27061073093791 114.818 > 43 45 In 0.40685343851350 0.39331009244241 0.77061073093791 114.818 > 45 46 In 0.40685343851350 0.89331009244241 0.77061073093791 114.818 > 45 47 In 0.59314656148650 0.14331009244241 0.72938926906209 114.818 > 47 48 In 0.59314656148650 0.64331009244241 0.72938926906209 114.818 > 47 49 In 0.31943189253508 0.11813879305640 0.32391319875428 114.818 > 49 50 In 0.31943189253508 0.61813879305640 0.32391319875428 114.818 > 49 51 In 0.68056810746492 0.36813879305640 0.17608680124572 114.818 > 51 52 In 0.68056810746492 0.86813879305640 0.17608680124572 114.818 > 51 53 In 0.68056810746492 0.38186120694360 0.67608680124572 114.818 > 53 54 In 0.68056810746492 0.88186120694360 0.67608680124572 114.818 > 53 55 In 0.31943189253508 0.13186120694360 0.82391319875428 114.818 > 55 56 In 0.31943189253508 0.63186120694360 0.82391319875428 114.818 > 55 57 In 0.09326503154929 0.11845666721021 0.25851789607535 114.818 > 57 58 In 0.09326503154929 0.61845666721021 0.25851789607535 114.818 > 57 59 In 0.90673496845071 0.36845666721021 0.24148210392465 114.818 > 59 60 In 0.90673496845071 0.86845666721021 0.24148210392465 114.818 > 59 61 In 0.90673496845071 0.38154333278979 0.74148210392465 114.818 > 61 62 In 0.90673496845071 0.88154333278979 0.74148210392465 114.818 > 61 63 In 0.09326503154929 0.13154333278979 0.75851789607535 114.818 > 63 64 In 0.09326503154929 0.63154333278979 0.75851789607535 114.818 > 63 65 Sb 0.52395550388216 0.26850216085188 0.17046746355664 121.760 > 65 66 Sb 0.52395550388216 0.76850216085188 0.17046746355664 121.760 > 65 67 Sb 0.47604449611784 0.01850216085188 0.32953253644336 121.760 > 67 68 Sb 0.47604449611784 0.51850216085188 0.32953253644336 121.760 > 67 69 Sb 0.47604449611784 0.23149783914812 0.82953253644336 121.760 > 69 70 Sb 0.47604449611784 0.73149783914812 0.82953253644336 121.760 > 69 71 Sb 0.52395550388216 0.48149783914812 0.67046746355664 121.760 > 71 72 Sb 0.52395550388216 0.98149783914812 0.67046746355664 121.760 > 71 73 Sb 0.33645601643916 0.27850226205588 0.40649617106760 121.760 > 73 74 Sb 0.33645601643916 0.77850226205588 0.40649617106760 121.760 > 73 75 Sb 0.66354398356084 0.02850226205588 0.09350382893240 121.760 > 75 76 Sb 0.66354398356084 0.52850226205588 0.09350382893240 121.760 > 75 77 Sb 0.66354398356084 0.22149773794412 0.59350382893240 121.760 > 77 78 Sb 0.66354398356084 0.72149773794412 0.59350382893240 121.760 > 77 79 Sb 0.33645601643916 0.47149773794412 0.90649617106760 121.760 > 79 80 Sb 0.33645601643916 0.97149773794412 0.90649617106760 121.760 > 79 81 Sb 0.17024175537819 0.03410116518150 0.39085811757681 121.760 > 81 82 Sb 0.17024175537819 0.53410116518150 0.39085811757681 121.760 > 81 83 Sb 0.82975824462181 0.28410116518150 0.10914188242319 121.760 > 83 84 Sb 0.82975824462181 0.78410116518150 0.10914188242319 121.760 > 83 85 Sb 0.82975824462181 0.46589883481850 0.60914188242319 121.760 > 85 86 Sb 0.82975824462181 0.96589883481850 0.60914188242319 121.760 > 85 87 Sb 0.17024175537819 0.21589883481850 0.89085811757681 121.760 > 87 88 Sb 0.17024175537819 0.71589883481850 0.89085811757681 121.760 > 87 89 Sb 0.24942492301581 0.08195016353708 0.67573227011297 121.760 > 89 90 Sb 0.24942492301581 0.58195016353708 0.67573227011297 121.760 > 89 91 Sb 0.75057507698419 0.33195016353708 0.82426772988703 121.760 > 91 92 Sb 0.75057507698419 0.83195016353708 0.82426772988703 121.760 > 91 93 Sb 0.75057507698419 0.41804983646292 0.32426772988703 121.760 > 93 94 Sb 0.75057507698419 0.91804983646292 0.32426772988703 121.760 > 93 95 Sb 0.24942492301581 0.16804983646292 0.17573227011297 121.760 > 95 96 Sb 0.24942492301581 0.66804983646292 0.17573227011297 121.760 > 95 97 Sb 0.02244919066985 0.26742525826681 0.33902647760966 121.760 > 97 98 Sb 0.02244919066985 0.76742525826681 0.33902647760966 121.760 > 97 99 Sb 0.97755080933015 0.01742525826681 0.16097352239034 121.760 > 99 100 Sb 0.97755080933015 0.51742525826681 0.16097352239034 121.760 > 99 101 Sb 0.97755080933015 0.23257474173319 0.66097352239034 121.760 > 101 102 Sb 0.97755080933015 0.73257474173319 0.66097352239034 121.760 > 101 103 Sb 0.02244919066985 0.48257474173319 0.83902647760966 121.760 > 103 104 Sb 0.02244919066985 0.98257474173319 0.83902647760966 121.760 > 103 105 Sb 0.25094509989638 0.39225385475038 0.68090860730819 121.760 > 105 106 Sb 0.25094509989638 0.89225385475038 0.68090860730819 121.760 > 105 107 Sb 0.74905490010362 0.14225385475038 0.81909139269181 121.760 > 107 108 Sb 0.74905490010362 0.64225385475038 0.81909139269181 121.760 > 107 109 Sb 0.74905490010362 0.10774614524962 0.31909139269181 121.760 > 109 110 Sb 0.74905490010362 0.60774614524962 0.31909139269181 121.760 > 109 111 Sb 0.25094509989638 0.35774614524962 0.18090860730819 121.760 > 111 112 Sb 0.25094509989638 0.85774614524962 0.18090860730819 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.4196043 0.0000000 0.0320931 0.0000000 17.6842162 0.0000000 0.0321146 0.0000000 9.8122243 -------------------------- Born effective charges -------------------------- 1 Rb 0.9588140 -0.0299576 0.1553556 -0.0594030 0.8722593 0.0562406 0.2096805 0.0766292 2.1421120 2 Rb 0.9588140 0.0299576 0.1553556 0.0594030 0.8722593 -0.0562406 0.2096805 -0.0766292 2.1421120 3 Rb 0.9588140 -0.0299576 0.1553556 -0.0594030 0.8722593 0.0562406 0.2096805 0.0766292 2.1421120 4 Rb 0.9588140 0.0299576 0.1553556 0.0594030 0.8722593 -0.0562406 0.2096805 -0.0766292 2.1421120 5 Rb 0.9430019 0.0324387 -0.1325369 0.0045288 0.9775971 -0.0077401 -0.2373368 0.0393276 2.2033554 6 Rb 0.9430019 -0.0324387 -0.1325369 -0.0045288 0.9775971 0.0077401 -0.2373368 -0.0393276 2.2033554 7 Rb 0.9430019 0.0324387 -0.1325369 0.0045288 0.9775971 -0.0077401 -0.2373368 0.0393276 2.2033554 8 Rb 0.9430019 -0.0324387 -0.1325369 -0.0045288 0.9775971 0.0077401 -0.2373368 -0.0393276 2.2033554 9 Rb 1.3681361 0.0492954 0.1277077 -0.0791849 1.4020079 0.0077393 0.2176602 -0.0280965 1.3420164 10 Rb 1.3681361 -0.0492954 0.1277077 0.0791849 1.4020079 -0.0077393 0.2176602 0.0280965 1.3420164 11 Rb 1.3681361 0.0492954 0.1277077 -0.0791849 1.4020079 0.0077393 0.2176602 -0.0280965 1.3420164 12 Rb 1.3681361 -0.0492954 0.1277077 0.0791849 1.4020079 -0.0077393 0.2176602 0.0280965 1.3420164 13 Rb 1.2744930 0.0860883 -0.2041702 0.2101027 1.2770395 -0.0116526 -0.1916879 0.0003147 1.3988745 14 Rb 1.2744930 -0.0860883 -0.2041702 -0.2101027 1.2770395 0.0116526 -0.1916879 -0.0003147 1.3988745 15 Rb 1.2744930 0.0860883 -0.2041702 0.2101027 1.2770395 -0.0116526 -0.1916879 0.0003147 1.3988745 16 Rb 1.2744930 -0.0860883 -0.2041702 -0.2101027 1.2770395 0.0116526 -0.1916879 -0.0003147 1.3988745 17 In 2.7540285 0.2072556 -0.3253957 -0.5329050 2.3324160 0.8498731 0.0927099 0.0568725 0.7911263 18 In 2.7540285 -0.2072556 -0.3253957 0.5329050 2.3324160 -0.8498731 0.0927099 -0.0568725 0.7911263 19 In 2.7540285 0.2072556 -0.3253957 -0.5329050 2.3324160 0.8498731 0.0927099 0.0568725 0.7911263 20 In 2.7540285 -0.2072556 -0.3253957 0.5329050 2.3324160 -0.8498731 0.0927099 -0.0568725 0.7911263 21 In 2.6042702 0.1365795 -0.9322178 -0.7545642 2.1995920 -1.0997306 -0.2249727 -0.1244715 0.6589744 22 In 2.6042702 -0.1365795 -0.9322178 0.7545642 2.1995920 1.0997306 -0.2249727 0.1244715 0.6589744 23 In 2.6042702 0.1365795 -0.9322178 -0.7545642 2.1995920 -1.0997306 -0.2249727 -0.1244715 0.6589744 24 In 2.6042702 -0.1365795 -0.9322178 0.7545642 2.1995920 1.0997306 -0.2249727 0.1244715 0.6589744 25 In 2.7726892 -0.3583764 0.1035984 -0.0557137 2.2411944 -0.0522214 -0.1091145 -0.0974163 0.6424494 26 In 2.7726892 0.3583764 0.1035984 0.0557137 2.2411944 0.0522214 -0.1091145 0.0974163 0.6424494 27 In 2.7726892 -0.3583764 0.1035984 -0.0557137 2.2411944 -0.0522214 -0.1091145 -0.0974163 0.6424494 28 In 2.7726892 0.3583764 0.1035984 0.0557137 2.2411944 0.0522214 -0.1091145 0.0974163 0.6424494 29 In 2.5778052 0.2846294 0.8037351 -0.0404805 2.2328880 0.4515672 0.2956982 0.0251803 0.6657458 30 In 2.5778052 -0.2846294 0.8037351 0.0404805 2.2328880 -0.4515672 0.2956982 -0.0251803 0.6657458 31 In 2.5778052 0.2846294 0.8037351 -0.0404805 2.2328880 0.4515672 0.2956982 0.0251803 0.6657458 32 In 2.5778052 -0.2846294 0.8037351 0.0404805 2.2328880 -0.4515672 0.2956982 -0.0251803 0.6657458 33 Sb -2.6695265 -0.2444890 0.0278884 0.2192018 -2.9128527 0.0018254 0.0037865 0.0145976 -1.3173851 34 Sb -2.6695265 0.2444890 0.0278884 -0.2192018 -2.9128527 -0.0018254 0.0037865 -0.0145976 -1.3173851 35 Sb -2.6695265 -0.2444890 0.0278884 0.2192018 -2.9128527 0.0018254 0.0037865 0.0145976 -1.3173851 36 Sb -2.6695265 0.2444890 0.0278884 -0.2192018 -2.9128527 -0.0018254 0.0037865 -0.0145976 -1.3173851 37 Sb -2.9053700 -0.1638390 -0.0833289 0.3054926 -2.6548955 -0.1156956 -0.3693428 0.0560314 -2.0411190 38 Sb -2.9053700 0.1638390 -0.0833289 -0.3054926 -2.6548955 0.1156956 -0.3693428 -0.0560314 -2.0411190 39 Sb -2.9053700 -0.1638390 -0.0833289 0.3054926 -2.6548955 -0.1156956 -0.3693428 0.0560314 -2.0411190 40 Sb -2.9053700 0.1638390 -0.0833289 -0.3054926 -2.6548955 0.1156956 -0.3693428 -0.0560314 -2.0411190 41 Sb -2.8970967 0.1615534 0.2429054 -0.2059212 -2.8613902 0.2892497 0.1603405 0.1118358 -1.7528717 42 Sb -2.8970967 -0.1615534 0.2429054 0.2059212 -2.8613902 -0.2892497 0.1603405 -0.1118358 -1.7528717 43 Sb -2.8970967 0.1615534 0.2429054 -0.2059212 -2.8613902 0.2892497 0.1603405 0.1118358 -1.7528717 44 Sb -2.8970967 -0.1615534 0.2429054 0.2059212 -2.8613902 -0.2892497 0.1603405 -0.1118358 -1.7528717 45 Sb -1.6971074 -0.1586340 0.2251988 0.0140750 -1.2635098 -0.0268798 0.0358966 0.0997170 -1.4736075 46 Sb -1.6971074 0.1586340 0.2251988 -0.0140750 -1.2635098 0.0268798 0.0358966 -0.0997170 -1.4736075 47 Sb -1.6971074 -0.1586340 0.2251988 0.0140750 -1.2635098 -0.0268798 0.0358966 0.0997170 -1.4736075 48 Sb -1.6971074 0.1586340 0.2251988 -0.0140750 -1.2635098 0.0268798 0.0358966 -0.0997170 -1.4736075 49 Sb -2.7499636 -0.1889765 0.0628315 0.5186770 -2.6111151 -0.1165791 0.0486488 -0.0511207 -1.4936881 50 Sb -2.7499636 0.1889765 0.0628315 -0.5186770 -2.6111151 0.1165791 0.0486488 0.0511207 -1.4936881 51 Sb -2.7499636 -0.1889765 0.0628315 0.5186770 -2.6111151 -0.1165791 0.0486488 -0.0511207 -1.4936881 52 Sb -2.7499636 0.1889765 0.0628315 -0.5186770 -2.6111151 0.1165791 0.0486488 0.0511207 -1.4936881 53 Sb -2.3341738 -0.0425495 -0.0715717 0.0854128 -1.2312308 0.1553945 0.0680334 -0.2271114 -1.7659828 54 Sb -2.3341738 0.0425495 -0.0715717 -0.0854128 -1.2312308 -0.1553945 0.0680334 0.2271114 -1.7659828 55 Sb -2.3341738 -0.0425495 -0.0715717 0.0854128 -1.2312308 0.1553945 0.0680334 -0.2271114 -1.7659828 56 Sb -2.3341738 0.0425495 -0.0715717 -0.0854128 -1.2312308 -0.1553945 0.0680334 0.2271114 -1.7659828 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.33, Number of G-points: 313, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 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 0.556 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.498 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.799 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.033 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 13.695 0.000 -0.650) 13.710 0.346 ( 15.925 0.000 -2.313) 16.092 0.564 ( -9.480 0.000 0.634) 9.501 0.587 ( 22.197 0.000 1.628) 22.257 0.652 ( 9.053 0.000 1.185) 9.130 0.704 ( -13.170 0.000 0.735) 13.191 0.744 ( 2.197 0.000 -3.413) 4.059 0.819 ( 0.964 0.000 2.450) 2.633 0.829 ( -7.143 0.000 -3.112) 7.791 0.916 ( -6.735 0.000 -0.912) 6.797 0.918 ( -0.166 0.000 1.261) 1.272 0.934 ( -3.660 0.000 1.329) 3.894 1.005 ( -3.532 0.000 -0.470) 3.563 1.027 ( 4.504 0.000 -0.467) 4.528 1.034 ( -4.556 0.000 -0.190) 4.560 1.094 ( 2.459 0.000 0.504) 2.510 1.105 ( -4.154 0.000 0.767) 4.224 1.110 ( 1.895 0.000 -1.616) 2.490 1.171 ( 0.496 0.000 -0.360) 0.613 1.209 ( 2.258 0.000 1.672) 2.810 1.231 ( 5.039 0.000 -3.483) 6.126 1.257 ( -3.395 0.000 -0.825) 3.494 1.258 ( 3.595 0.000 0.228) 3.603 1.301 ( -2.331 0.000 1.307) 2.673 1.304 ( 1.911 0.000 0.568) 1.994 1.317 ( 1.062 0.000 1.260) 1.648 1.372 ( 3.298 0.000 -0.229) 3.306 1.380 ( -2.732 0.000 0.219) 2.741 1.409 ( -0.773 0.000 0.505) 0.923 1.427 ( 1.058 0.000 0.976) 1.439 1.438 ( 3.222 0.000 1.128) 3.414 1.467 ( -3.315 0.000 -4.513) 5.600 1.501 ( -3.067 0.000 0.909) 3.199 1.521 ( 0.103 0.000 3.029) 3.031 1.530 ( -4.852 0.000 0.021) 4.852 1.550 ( -2.342 0.000 -0.638) 2.428 1.570 ( 1.022 0.000 0.900) 1.362 1.587 ( -1.599 0.000 0.180) 1.609 1.593 ( 3.642 0.000 -0.080) 3.643 1.660 ( 0.113 0.000 -0.360) 0.377 1.663 ( 0.445 0.000 -0.456) 0.637 1.666 ( 1.162 0.000 0.502) 1.266 1.671 ( 0.189 0.000 -0.871) 0.891 1.686 ( 0.440 0.000 -0.191) 0.479 1.695 ( -0.832 0.000 0.526) 0.984 1.729 ( 1.661 0.000 2.591) 3.078 1.733 ( -1.499 0.000 0.906) 1.752 1.751 ( -0.297 0.000 0.734) 0.792 1.770 ( 1.788 0.000 -0.294) 1.812 1.785 ( 1.866 0.000 -0.133) 1.870 1.785 ( 0.081 0.000 -1.055) 1.058 1.816 ( 1.199 0.000 -0.614) 1.346 1.839 ( -3.126 0.000 -1.175) 3.339 1.841 ( 3.088 0.000 0.724) 3.172 1.856 ( -2.197 0.000 -0.167) 2.204 1.881 ( -0.187 0.000 -1.302) 1.315 1.892 ( -0.483 0.000 -0.968) 1.082 1.899 ( 0.590 0.000 -1.362) 1.484 1.915 ( 1.660 0.000 -0.840) 1.861 1.921 ( -0.312 0.000 1.038) 1.084 1.950 ( 0.602 0.000 0.816) 1.015 1.952 ( -0.815 0.000 -0.929) 1.236 1.981 ( 1.159 0.000 0.284) 1.193 1.987 ( -2.525 0.000 0.208) 2.534 2.024 ( -2.651 0.000 0.264) 2.664 2.044 ( 2.392 0.000 -0.418) 2.428 2.074 ( -5.803 0.000 1.968) 6.128 2.094 ( -1.446 0.000 -1.287) 1.936 2.103 ( -1.169 0.000 0.569) 1.300 2.109 ( -0.320 0.000 1.451) 1.486 2.131 ( -0.406 0.000 1.882) 1.925 2.149 ( -2.082 0.000 0.339) 2.110 2.161 ( 0.391 0.000 2.813) 2.840 2.170 ( 0.894 0.000 0.149) 0.907 2.182 ( -0.816 0.000 -1.629) 1.821 2.202 ( 0.308 0.000 0.630) 0.701 2.229 ( -1.265 0.000 -3.977) 4.173 2.249 ( -1.067 0.000 -1.634) 1.951 2.253 ( -1.771 0.000 -3.024) 3.504 2.292 ( -2.285 0.000 0.384) 2.317 2.295 ( 1.630 0.000 -1.142) 1.990 2.344 ( -1.334 0.000 -1.108) 1.734 2.359 ( 0.226 0.000 1.054) 1.078 2.378 ( 1.576 0.000 -0.669) 1.711 2.407 ( 3.513 0.000 -1.345) 3.762 2.437 ( -2.104 0.000 3.768) 4.316 2.454 ( -3.036 0.000 -1.121) 3.236 2.505 ( 4.741 0.000 -3.017) 5.620 2.513 ( 2.111 0.000 -1.500) 2.590 2.535 ( -2.879 0.000 2.509) 3.819 2.563 ( 0.716 0.000 4.330) 4.389 2.570 ( -0.719 0.000 5.273) 5.321 2.625 ( 0.612 0.000 -0.111) 0.622 2.632 ( 0.500 0.000 -1.914) 1.979 2.646 ( -0.826 0.000 -1.106) 1.381 2.710 ( 4.284 0.000 -0.881) 4.374 2.770 ( 1.901 0.000 -1.662) 2.525 2.805 ( -0.496 0.000 0.805) 0.945 2.819 ( -2.142 0.000 0.244) 2.156 2.852 ( 2.080 0.000 1.029) 2.320 3.107 ( -0.238 0.000 -0.382) 0.450 3.109 ( 3.079 0.000 -0.912) 3.211 3.162 ( -1.698 0.000 0.545) 1.784 3.173 ( 1.022 0.000 -1.096) 1.498 3.249 ( -3.998 0.000 2.081) 4.507 3.276 ( 0.017 0.000 -0.617) 0.617 3.372 ( 1.632 0.000 0.264) 1.654 3.379 ( 2.565 0.000 -0.250) 2.577 3.417 ( -0.981 0.000 0.570) 1.134 3.438 ( 0.126 0.000 -0.865) 0.874 3.484 ( -0.346 0.000 0.201) 0.400 3.492 ( 0.234 0.000 -0.051) 0.240 3.503 ( -0.202 0.000 0.426) 0.471 3.503 ( 1.130 0.000 -0.528) 1.247 3.754 ( -0.872 0.000 -0.433) 0.973 3.782 ( -1.484 0.000 0.310) 1.516 3.872 ( 0.066 0.000 -0.106) 0.125 3.878 ( 0.338 0.000 0.425) 0.543 3.896 ( 0.101 0.000 0.276) 0.294 3.898 ( -0.140 0.000 -0.357) 0.384 4.011 ( -0.185 0.000 -0.005) 0.185 4.036 ( -0.043 0.000 0.034) 0.055 4.076 ( -0.137 0.000 0.019) 0.138 4.086 ( -0.185 0.000 -0.113) 0.217 4.130 ( 2.378 0.000 -0.121) 2.381 4.151 ( 2.467 0.000 0.128) 2.470 4.192 ( -2.688 0.000 0.126) 2.691 4.214 ( -2.476 0.000 -0.075) 2.477 4.271 ( 1.471 0.000 -0.062) 1.472 4.280 ( 0.844 0.000 0.069) 0.847 4.304 ( -0.734 0.000 0.101) 0.741 4.321 ( -1.422 0.000 -0.030) 1.423 4.350 ( 0.680 0.000 -0.272) 0.733 4.354 ( 0.323 0.000 0.219) 0.390 4.382 ( -0.929 0.000 0.155) 0.942 4.398 ( 0.448 0.000 -0.188) 0.486 4.507 ( 0.285 0.000 -0.039) 0.288 4.512 ( 0.302 0.000 0.063) 0.309 4.540 ( 1.808 0.000 -0.248) 1.825 4.585 ( 0.247 0.000 0.190) 0.312 4.589 ( -0.434 0.000 -0.090) 0.444 4.598 ( -0.206 0.000 0.085) 0.223 4.619 ( -0.124 0.000 0.015) 0.125 4.620 ( 0.051 0.000 0.045) 0.068 4.634 ( -0.101 0.000 -0.483) 0.493 4.637 ( 0.600 0.000 0.465) 0.759 4.653 ( 0.944 0.000 -0.025) 0.944 4.669 ( 0.861 0.000 -0.270) 0.902 4.689 ( -0.723 0.000 -0.096) 0.729 4.722 ( -1.323 0.000 0.543) 1.430 4.770 ( -0.323 0.000 0.028) 0.324 4.783 ( -0.341 0.000 -0.333) 0.477 4.798 ( 0.138 0.000 0.010) 0.138 4.800 ( 0.160 0.000 -0.051) 0.168 4.805 ( 0.429 0.000 -0.035) 0.430 4.814 ( 0.205 0.000 0.018) 0.206 4.830 ( -0.302 0.000 0.025) 0.303 4.852 ( -0.051 0.000 0.734) 0.736 4.856 ( 1.587 0.000 0.350) 1.625 4.877 ( 0.679 0.000 0.245) 0.722 4.946 ( 0.482 0.000 -0.118) 0.497 4.955 ( 0.385 0.000 0.024) 0.386 5.004 ( -1.340 0.000 -0.545) 1.447 5.029 ( -0.313 0.000 -0.174) 0.358 5.047 ( 0.279 0.000 -0.181) 0.333 5.058 ( 0.658 0.000 -0.252) 0.704 5.093 ( -1.976 0.000 0.459) 2.028 5.113 ( -0.325 0.000 -0.814) 0.876 ======================= Grid point 3 (3/20) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 11.973 0.000) 11.973 0.269 ( 0.000 13.711 0.000) 13.711 0.457 ( 0.000 21.861 0.000) 21.861 0.613 ( 0.000 3.861 0.000) 3.861 0.684 ( 0.000 1.958 0.000) 1.958 0.738 ( 0.000 1.313 0.000) 1.313 0.815 ( 0.000 -5.146 0.000) 5.146 0.869 ( 0.000 2.145 0.000) 2.145 0.937 ( 0.000 1.728 0.000) 1.728 0.946 ( 0.000 2.219 0.000) 2.219 0.955 ( 0.000 -1.638 0.000) 1.638 1.004 ( 0.000 -1.758 0.000) 1.758 1.009 ( 0.000 1.432 0.000) 1.432 1.033 ( 0.000 -0.086 0.000) 0.086 1.067 ( 0.000 1.691 0.000) 1.691 1.072 ( 0.000 1.030 0.000) 1.030 1.073 ( 0.000 1.559 0.000) 1.559 1.110 ( 0.000 2.085 0.000) 2.085 1.140 ( 0.000 0.813 0.000) 0.813 1.163 ( 0.000 -3.015 0.000) 3.015 1.177 ( 0.000 1.745 0.000) 1.745 1.253 ( 0.000 0.243 0.000) 0.243 1.276 ( 0.000 -1.684 0.000) 1.684 1.286 ( 0.000 0.381 0.000) 0.381 1.291 ( 0.000 0.899 0.000) 0.899 1.339 ( 0.000 -0.429 0.000) 0.429 1.355 ( 0.000 -2.356 0.000) 2.356 1.372 ( 0.000 0.171 0.000) 0.171 1.387 ( 0.000 -1.759 0.000) 1.759 1.453 ( 0.000 0.541 0.000) 0.541 1.467 ( 0.000 0.206 0.000) 0.206 1.475 ( 0.000 0.321 0.000) 0.321 1.496 ( 0.000 -0.295 0.000) 0.295 1.497 ( 0.000 -3.395 0.000) 3.395 1.530 ( 0.000 -2.484 0.000) 2.484 1.542 ( 0.000 0.679 0.000) 0.679 1.582 ( 0.000 -1.747 0.000) 1.747 1.585 ( 0.000 0.885 0.000) 0.885 1.619 ( 0.000 -1.887 0.000) 1.887 1.622 ( 0.000 1.757 0.000) 1.757 1.639 ( 0.000 0.774 0.000) 0.774 1.640 ( 0.000 -2.710 0.000) 2.710 1.658 ( 0.000 -4.096 0.000) 4.096 1.668 ( 0.000 -1.864 0.000) 1.864 1.711 ( 0.000 -1.421 0.000) 1.421 1.715 ( 0.000 -0.670 0.000) 0.670 1.732 ( 0.000 -0.323 0.000) 0.323 1.740 ( 0.000 -2.567 0.000) 2.567 1.756 ( 0.000 0.686 0.000) 0.686 1.763 ( 0.000 0.426 0.000) 0.426 1.799 ( 0.000 -0.237 0.000) 0.237 1.815 ( 0.000 -3.567 0.000) 3.567 1.837 ( 0.000 -2.336 0.000) 2.336 1.846 ( 0.000 -1.286 0.000) 1.286 1.847 ( 0.000 3.293 0.000) 3.293 1.870 ( 0.000 0.145 0.000) 0.145 1.888 ( 0.000 -0.822 0.000) 0.822 1.910 ( 0.000 0.169 0.000) 0.169 1.918 ( 0.000 -0.133 0.000) 0.133 1.943 ( 0.000 -0.298 0.000) 0.298 1.949 ( 0.000 1.183 0.000) 1.183 1.965 ( 0.000 1.169 0.000) 1.169 1.995 ( 0.000 0.925 0.000) 0.925 2.005 ( 0.000 -1.591 0.000) 1.591 2.017 ( 0.000 -0.974 0.000) 0.974 2.048 ( 0.000 0.909 0.000) 0.909 2.049 ( 0.000 -1.895 0.000) 1.895 2.074 ( 0.000 -1.409 0.000) 1.409 2.080 ( 0.000 -3.062 0.000) 3.062 2.106 ( 0.000 0.051 0.000) 0.051 2.137 ( 0.000 -0.474 0.000) 0.474 2.171 ( 0.000 -0.244 0.000) 0.244 2.175 ( 0.000 -3.405 0.000) 3.405 2.195 ( 0.000 -0.139 0.000) 0.139 2.218 ( 0.000 -1.637 0.000) 1.637 2.225 ( 0.000 0.180 0.000) 0.180 2.238 ( 0.000 0.774 0.000) 0.774 2.263 ( 0.000 0.965 0.000) 0.965 2.267 ( 0.000 0.896 0.000) 0.896 2.278 ( 0.000 -3.138 0.000) 3.138 2.301 ( 0.000 0.300 0.000) 0.300 2.338 ( 0.000 0.305 0.000) 0.305 2.356 ( 0.000 -1.435 0.000) 1.435 2.393 ( 0.000 1.128 0.000) 1.128 2.399 ( 0.000 2.085 0.000) 2.085 2.417 ( 0.000 1.732 0.000) 1.732 2.458 ( 0.000 -1.873 0.000) 1.873 2.497 ( 0.000 -0.692 0.000) 0.692 2.503 ( 0.000 0.695 0.000) 0.695 2.546 ( 0.000 0.356 0.000) 0.356 2.570 ( 0.000 0.892 0.000) 0.892 2.573 ( 0.000 1.997 0.000) 1.997 2.628 ( 0.000 0.912 0.000) 0.912 2.637 ( 0.000 -0.440 0.000) 0.440 2.649 ( 0.000 0.231 0.000) 0.231 2.684 ( 0.000 0.704 0.000) 0.704 2.752 ( 0.000 0.553 0.000) 0.553 2.793 ( 0.000 0.209 0.000) 0.209 2.818 ( 0.000 0.550 0.000) 0.550 2.836 ( 0.000 0.621 0.000) 0.621 3.059 ( 0.000 -0.053 0.000) 0.053 3.118 ( 0.000 0.534 0.000) 0.534 3.180 ( 0.000 0.780 0.000) 0.780 3.213 ( 0.000 1.673 0.000) 1.673 3.245 ( 0.000 -1.537 0.000) 1.537 3.283 ( 0.000 -1.731 0.000) 1.731 3.310 ( 0.000 -2.097 0.000) 2.097 3.338 ( 0.000 -0.646 0.000) 0.646 3.411 ( 0.000 -1.339 0.000) 1.339 3.437 ( 0.000 -0.725 0.000) 0.725 3.439 ( 0.000 -2.931 0.000) 2.931 3.479 ( 0.000 -2.851 0.000) 2.851 3.482 ( 0.000 0.099 0.000) 0.099 3.501 ( 0.000 0.890 0.000) 0.890 3.748 ( 0.000 -1.955 0.000) 1.955 3.776 ( 0.000 -1.920 0.000) 1.920 3.873 ( 0.000 0.205 0.000) 0.205 3.875 ( 0.000 -0.488 0.000) 0.488 3.877 ( 0.000 0.282 0.000) 0.282 3.888 ( 0.000 -0.982 0.000) 0.982 4.018 ( 0.000 0.342 0.000) 0.342 4.038 ( 0.000 -0.017 0.000) 0.017 4.077 ( 0.000 -0.144 0.000) 0.144 4.095 ( 0.000 -0.167 0.000) 0.167 4.126 ( 0.000 2.464 0.000) 2.464 4.143 ( 0.000 1.731 0.000) 1.731 4.224 ( 0.000 0.467 0.000) 0.467 4.238 ( 0.000 -1.463 0.000) 1.463 4.242 ( 0.000 0.379 0.000) 0.379 4.256 ( 0.000 -1.396 0.000) 1.396 4.307 ( 0.000 0.523 0.000) 0.523 4.317 ( 0.000 1.408 0.000) 1.408 4.334 ( 0.000 -0.410 0.000) 0.410 4.342 ( 0.000 -0.141 0.000) 0.141 4.402 ( 0.000 0.976 0.000) 0.976 4.459 ( 0.000 -0.855 0.000) 0.855 4.504 ( 0.000 0.807 0.000) 0.807 4.512 ( 0.000 1.100 0.000) 1.100 4.524 ( 0.000 1.737 0.000) 1.737 4.566 ( 0.000 -0.897 0.000) 0.897 4.586 ( 0.000 -0.003 0.000) 0.003 4.587 ( 0.000 -1.067 0.000) 1.067 4.601 ( 0.000 -0.056 0.000) 0.056 4.601 ( 0.000 -0.054 0.000) 0.054 4.631 ( 0.000 0.757 0.000) 0.757 4.637 ( 0.000 0.805 0.000) 0.805 4.676 ( 0.000 2.642 0.000) 2.642 4.690 ( 0.000 2.768 0.000) 2.768 4.690 ( 0.000 0.156 0.000) 0.156 4.700 ( 0.000 0.129 0.000) 0.129 4.770 ( 0.000 -1.645 0.000) 1.645 4.780 ( 0.000 -1.623 0.000) 1.623 4.782 ( 0.000 0.800 0.000) 0.800 4.793 ( 0.000 1.224 0.000) 1.224 4.804 ( 0.000 0.008 0.000) 0.008 4.811 ( 0.000 -0.090 0.000) 0.090 4.834 ( 0.000 0.798 0.000) 0.798 4.839 ( 0.000 0.466 0.000) 0.466 4.849 ( 0.000 0.541 0.000) 0.541 4.878 ( 0.000 0.041 0.000) 0.041 4.933 ( 0.000 -0.661 0.000) 0.661 4.954 ( 0.000 -0.005 0.000) 0.005 5.010 ( 0.000 -1.999 0.000) 1.999 5.040 ( 0.000 0.366 0.000) 0.366 5.040 ( 0.000 0.742 0.000) 0.742 5.081 ( 0.000 -2.573 0.000) 2.573 5.103 ( 0.000 -0.741 0.000) 0.741 5.110 ( 0.000 -0.760 0.000) 0.760 ======================= Grid point 4 (4/20) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 11.135 8.314 0.827) 13.921 0.436 ( 10.774 8.849 -1.143) 13.989 0.596 ( -5.988 4.321 -0.148) 7.386 0.661 ( 9.098 5.003 0.394) 10.390 0.706 ( 7.335 3.190 -1.792) 8.198 0.733 ( -9.428 3.524 1.651) 10.200 0.777 ( 3.626 1.866 -0.307) 4.089 0.798 ( -1.059 2.070 1.310) 2.669 0.834 ( -0.473 -1.217 -2.729) 3.025 0.849 ( -7.439 1.062 0.901) 7.569 0.938 ( -4.105 0.309 0.755) 4.185 0.973 ( 1.023 2.014 -1.814) 2.897 1.020 ( 1.630 1.048 1.417) 2.401 1.038 ( -0.643 0.973 1.122) 1.618 1.054 ( -2.588 0.474 -2.472) 3.610 1.076 ( -0.304 -0.816 0.136) 0.881 1.141 ( -2.132 1.155 -0.295) 2.443 1.157 ( 1.056 2.665 0.642) 2.938 1.170 ( -0.079 -1.286 0.330) 1.330 1.207 ( 5.380 -0.368 -1.143) 5.512 1.220 ( 0.485 1.423 0.212) 1.518 1.240 ( 2.804 0.317 -0.313) 2.839 1.259 ( 1.163 -0.036 -1.503) 1.900 1.296 ( -0.215 -1.691 0.537) 1.788 1.317 ( 1.155 0.774 2.512) 2.871 1.338 ( 1.657 0.501 1.563) 2.332 1.363 ( -0.178 -0.549 -1.035) 1.185 1.377 ( -0.049 0.390 1.303) 1.362 1.411 ( 1.559 0.051 0.591) 1.668 1.418 ( -0.158 0.554 -1.315) 1.436 1.443 ( 0.041 -1.934 0.612) 2.029 1.455 ( -3.938 0.302 -2.492) 4.670 1.483 ( -0.421 -1.160 -0.656) 1.397 1.504 ( 0.291 -1.935 1.697) 2.590 1.508 ( -4.626 -0.795 0.187) 4.698 1.549 ( 0.537 -1.174 0.752) 1.494 1.561 ( -0.937 -1.666 -1.128) 2.219 1.576 ( -3.337 2.358 0.454) 4.112 1.599 ( 0.485 -2.066 1.630) 2.676 1.613 ( -1.056 -1.644 -0.998) 2.194 1.637 ( -0.895 -4.054 0.268) 4.160 1.656 ( 1.993 -0.777 0.884) 2.315 1.675 ( 1.154 -0.055 -0.887) 1.456 1.695 ( 0.376 -0.613 -1.975) 2.101 1.703 ( -1.061 1.192 -0.269) 1.619 1.706 ( 0.546 -2.609 0.632) 2.740 1.710 ( -0.642 -0.650 1.086) 1.419 1.727 ( 0.641 0.414 1.776) 1.933 1.751 ( 0.024 -2.715 -0.149) 2.719 1.771 ( -0.109 -0.234 -0.112) 0.282 1.794 ( 1.048 -1.357 -0.926) 1.948 1.799 ( -0.962 -1.228 -0.078) 1.562 1.825 ( 1.792 -1.332 1.118) 2.497 1.853 ( -0.037 -0.139 0.098) 0.174 1.859 ( 1.608 -0.793 1.220) 2.169 1.863 ( -0.880 0.083 1.706) 1.921 1.894 ( 0.160 -0.455 -2.088) 2.142 1.905 ( 1.285 -0.952 -0.402) 1.649 1.908 ( 0.896 0.544 -1.826) 2.106 1.926 ( -0.779 -0.027 -0.745) 1.078 1.941 ( -1.138 1.249 0.840) 1.887 1.958 ( -2.009 -0.431 -0.926) 2.254 1.980 ( -1.622 0.103 -0.403) 1.674 2.004 ( 0.083 -0.930 0.525) 1.071 2.019 ( -0.671 -1.040 0.819) 1.484 2.032 ( -1.058 0.002 0.286) 1.096 2.052 ( -1.827 -0.449 -0.622) 1.981 2.064 ( -0.020 -2.626 -0.095) 2.627 2.086 ( -0.353 -0.123 0.831) 0.912 2.113 ( -0.390 -0.890 1.248) 1.582 2.126 ( 0.960 -1.722 0.219) 1.984 2.141 ( -1.126 -1.151 1.662) 2.314 2.166 ( -0.535 -0.471 -1.543) 1.700 2.170 ( 0.191 0.753 -0.797) 1.113 2.183 ( -2.031 -0.152 0.456) 2.087 2.203 ( -0.779 -0.055 -0.418) 0.886 2.208 ( -3.116 -0.853 -1.473) 3.550 2.235 ( -1.992 -0.844 -1.570) 2.673 2.267 ( -0.485 -0.058 -1.359) 1.444 2.287 ( -0.295 -0.435 0.964) 1.098 2.295 ( 0.909 0.121 -1.426) 1.696 2.331 ( -0.576 0.592 -0.192) 0.848 2.358 ( 2.028 0.131 -0.803) 2.185 2.397 ( 0.082 0.803 -0.960) 1.255 2.442 ( 1.365 2.323 0.649) 2.771 2.454 ( -0.428 0.848 1.086) 1.443 2.461 ( -1.628 1.256 -0.117) 2.060 2.484 ( 3.624 -1.305 -1.376) 4.090 2.520 ( -3.178 -0.909 3.651) 4.925 2.532 ( 1.203 0.676 -1.717) 2.203 2.563 ( -1.404 -0.353 3.548) 3.832 2.586 ( 1.664 1.949 2.360) 3.484 2.617 ( 0.857 -1.164 -0.433) 1.509 2.637 ( 0.122 0.255 -1.097) 1.133 2.650 ( 0.344 1.255 -0.533) 1.406 2.716 ( 3.617 0.511 -1.046) 3.800 2.781 ( 1.621 0.973 -1.262) 2.274 2.808 ( -0.991 0.251 0.439) 1.112 2.822 ( -1.514 0.389 0.606) 1.676 2.846 ( 1.742 -0.599 0.874) 2.039 3.109 ( 1.374 0.334 -0.704) 1.580 3.115 ( 1.549 0.711 -0.570) 1.798 3.174 ( -1.064 1.061 0.086) 1.505 3.182 ( 0.389 0.774 -0.875) 1.232 3.241 ( -3.227 -0.834 2.006) 3.891 3.272 ( 0.550 -0.128 -0.440) 0.716 3.342 ( 1.964 -2.389 0.467) 3.127 3.365 ( 1.897 -1.745 -0.597) 2.645 3.405 ( -1.357 -1.094 0.321) 1.773 3.424 ( -0.184 -1.437 -0.594) 1.566 3.453 ( -0.571 -2.686 0.460) 2.785 3.468 ( 0.435 -1.954 -0.214) 2.014 3.499 ( 1.151 -0.302 -0.068) 1.192 3.519 ( 1.099 0.807 0.005) 1.363 3.725 ( -1.494 -2.665 -0.406) 3.082 3.748 ( -1.741 -2.697 0.296) 3.224 3.870 ( 0.090 -0.256 -0.132) 0.302 3.879 ( 0.123 -0.099 0.210) 0.263 3.891 ( 0.548 -0.200 -0.026) 0.584 3.896 ( 0.306 -0.498 0.072) 0.589 4.014 ( -0.237 0.323 -0.046) 0.404 4.035 ( -0.142 -0.090 0.050) 0.175 4.078 ( 0.018 0.056 0.025) 0.064 4.093 ( -0.084 0.120 -0.064) 0.160 4.150 ( 1.863 1.637 -0.245) 2.492 4.168 ( 1.941 1.282 0.254) 2.340 4.207 ( -1.712 0.960 0.074) 1.964 4.225 ( -1.255 0.549 0.005) 1.370 4.264 ( 1.341 -0.159 -0.220) 1.368 4.275 ( 1.360 -0.880 0.253) 1.639 4.297 ( -1.056 -0.170 0.214) 1.091 4.304 ( -1.043 0.218 -0.352) 1.122 4.347 ( 0.601 -0.298 0.035) 0.672 4.352 ( 0.537 -0.185 0.071) 0.573 4.383 ( -0.686 0.369 0.328) 0.846 4.405 ( -1.897 0.028 -0.416) 1.942 4.518 ( 0.474 0.799 -0.055) 0.931 4.525 ( 0.596 1.018 0.065) 1.181 4.548 ( 1.029 0.612 -0.172) 1.210 4.574 ( 0.156 -1.414 0.115) 1.427 4.579 ( -0.139 -0.818 0.047) 0.831 4.590 ( 0.281 -0.920 0.124) 0.970 4.598 ( -0.349 -0.167 -0.050) 0.390 4.607 ( -0.047 -1.000 -0.071) 1.004 4.634 ( -0.025 0.970 -0.038) 0.971 4.642 ( 0.235 1.182 0.005) 1.205 4.687 ( -0.042 0.320 -0.004) 0.323 4.689 ( 0.869 2.599 -0.166) 2.745 4.705 ( 0.798 1.535 -0.116) 1.735 4.715 ( 0.269 0.313 0.412) 0.583 4.767 ( -0.347 -0.289 0.011) 0.452 4.776 ( 0.270 -0.681 -0.031) 0.734 4.787 ( 0.122 -0.936 -0.081) 0.948 4.793 ( -0.241 -0.547 -0.049) 0.600 4.810 ( 0.137 0.169 0.009) 0.218 4.822 ( 0.286 0.457 0.125) 0.553 4.833 ( -0.319 0.388 -0.022) 0.503 4.846 ( 1.123 0.002 0.521) 1.238 4.855 ( 0.695 0.134 -0.412) 0.818 4.884 ( 0.360 0.414 0.235) 0.597 4.934 ( 0.084 -0.866 -0.109) 0.877 4.947 ( -0.238 -0.463 0.081) 0.526 4.991 ( -1.046 -1.217 -0.036) 1.605 5.034 ( -0.786 -0.113 -0.305) 0.851 5.048 ( 0.353 0.116 -0.469) 0.598 5.056 ( -0.836 -0.658 0.467) 1.162 5.092 ( -0.527 0.006 0.392) 0.657 5.108 ( -0.263 -0.640 -0.540) 0.878 ======================= Grid point 6 (5/20) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 9.701 0.000) 9.701 0.511 ( 0.000 11.599 0.000) 11.599 0.629 ( 0.000 2.429 0.000) 2.429 0.753 ( 0.000 3.392 0.000) 3.392 0.767 ( 0.000 1.697 0.000) 1.697 0.786 ( 0.000 5.814 0.000) 5.814 0.834 ( 0.000 12.660 0.000) 12.660 0.892 ( 0.000 -2.388 0.000) 2.388 0.936 ( 0.000 0.983 0.000) 0.983 0.973 ( 0.000 1.139 0.000) 1.139 1.001 ( 0.000 1.317 0.000) 1.317 1.005 ( 0.000 3.139 0.000) 3.139 1.015 ( 0.000 -2.120 0.000) 2.120 1.032 ( 0.000 -0.760 0.000) 0.760 1.064 ( 0.000 -1.824 0.000) 1.824 1.088 ( 0.000 2.288 0.000) 2.288 1.091 ( 0.000 -0.386 0.000) 0.386 1.138 ( 0.000 1.404 0.000) 1.404 1.163 ( 0.000 2.877 0.000) 2.877 1.187 ( 0.000 2.487 0.000) 2.487 1.219 ( 0.000 1.985 0.000) 1.985 1.238 ( 0.000 -1.117 0.000) 1.117 1.253 ( 0.000 -3.087 0.000) 3.087 1.260 ( 0.000 -3.003 0.000) 3.003 1.291 ( 0.000 2.761 0.000) 2.761 1.314 ( 0.000 -1.377 0.000) 1.377 1.331 ( 0.000 0.929 0.000) 0.929 1.365 ( 0.000 -1.040 0.000) 1.040 1.368 ( 0.000 -0.446 0.000) 0.446 1.410 ( 0.000 -0.358 0.000) 0.358 1.448 ( 0.000 -1.665 0.000) 1.665 1.455 ( 0.000 -1.396 0.000) 1.396 1.488 ( 0.000 0.050 0.000) 0.050 1.499 ( 0.000 -3.421 0.000) 3.421 1.511 ( 0.000 -1.616 0.000) 1.616 1.541 ( 0.000 3.431 0.000) 3.431 1.560 ( 0.000 -4.008 0.000) 4.008 1.572 ( 0.000 -1.548 0.000) 1.548 1.593 ( 0.000 -0.541 0.000) 0.541 1.594 ( 0.000 -1.450 0.000) 1.450 1.604 ( 0.000 -1.711 0.000) 1.711 1.620 ( 0.000 -1.650 0.000) 1.650 1.658 ( 0.000 1.480 0.000) 1.480 1.658 ( 0.000 1.481 0.000) 1.481 1.686 ( 0.000 -1.965 0.000) 1.965 1.699 ( 0.000 -1.798 0.000) 1.798 1.706 ( 0.000 -0.079 0.000) 0.079 1.709 ( 0.000 -2.292 0.000) 2.292 1.756 ( 0.000 -0.579 0.000) 0.579 1.761 ( 0.000 -1.516 0.000) 1.516 1.776 ( 0.000 0.134 0.000) 0.134 1.790 ( 0.000 1.465 0.000) 1.465 1.810 ( 0.000 -0.160 0.000) 0.160 1.830 ( 0.000 -0.759 0.000) 0.759 1.860 ( 0.000 -0.990 0.000) 0.990 1.860 ( 0.000 -1.605 0.000) 1.605 1.880 ( 0.000 0.257 0.000) 0.257 1.901 ( 0.000 -1.793 0.000) 1.793 1.944 ( 0.000 1.615 0.000) 1.615 1.950 ( 0.000 1.727 0.000) 1.727 1.956 ( 0.000 -0.750 0.000) 0.750 1.968 ( 0.000 -3.266 0.000) 3.266 1.973 ( 0.000 0.178 0.000) 0.178 1.986 ( 0.000 -1.935 0.000) 1.935 1.991 ( 0.000 -0.063 0.000) 0.063 2.011 ( 0.000 -1.268 0.000) 1.268 2.027 ( 0.000 -3.316 0.000) 3.316 2.029 ( 0.000 -0.066 0.000) 0.066 2.086 ( 0.000 0.316 0.000) 0.316 2.113 ( 0.000 1.265 0.000) 1.265 2.129 ( 0.000 -2.194 0.000) 2.194 2.139 ( 0.000 -1.781 0.000) 1.781 2.155 ( 0.000 0.666 0.000) 0.666 2.160 ( 0.000 -2.305 0.000) 2.305 2.171 ( 0.000 -0.680 0.000) 0.680 2.227 ( 0.000 -2.914 0.000) 2.914 2.241 ( 0.000 1.668 0.000) 1.668 2.243 ( 0.000 -0.713 0.000) 0.713 2.275 ( 0.000 0.336 0.000) 0.336 2.295 ( 0.000 -1.482 0.000) 1.482 2.323 ( 0.000 2.259 0.000) 2.259 2.329 ( 0.000 0.141 0.000) 0.141 2.338 ( 0.000 -0.510 0.000) 0.510 2.402 ( 0.000 0.718 0.000) 0.718 2.417 ( 0.000 -1.433 0.000) 1.433 2.446 ( 0.000 1.606 0.000) 1.606 2.448 ( 0.000 0.212 0.000) 0.212 2.487 ( 0.000 0.195 0.000) 0.195 2.508 ( 0.000 0.380 0.000) 0.380 2.537 ( 0.000 -0.630 0.000) 0.630 2.580 ( 0.000 -0.041 0.000) 0.041 2.615 ( 0.000 1.889 0.000) 1.889 2.644 ( 0.000 1.108 0.000) 1.108 2.650 ( 0.000 0.972 0.000) 0.972 2.660 ( 0.000 0.759 0.000) 0.759 2.686 ( 0.000 -0.566 0.000) 0.566 2.766 ( 0.000 0.907 0.000) 0.907 2.802 ( 0.000 0.388 0.000) 0.388 2.832 ( 0.000 0.834 0.000) 0.834 2.844 ( 0.000 0.215 0.000) 0.215 3.072 ( 0.000 1.531 0.000) 1.531 3.135 ( 0.000 1.375 0.000) 1.375 3.196 ( 0.000 0.778 0.000) 0.778 3.204 ( 0.000 -2.669 0.000) 2.669 3.235 ( 0.000 0.455 0.000) 0.455 3.243 ( 0.000 -2.153 0.000) 2.153 3.288 ( 0.000 0.079 0.000) 0.079 3.337 ( 0.000 0.718 0.000) 0.718 3.360 ( 0.000 -3.826 0.000) 3.826 3.381 ( 0.000 -2.580 0.000) 2.580 3.397 ( 0.000 -4.428 0.000) 4.428 3.430 ( 0.000 -1.570 0.000) 1.570 3.497 ( 0.000 1.706 0.000) 1.706 3.526 ( 0.000 1.923 0.000) 1.923 3.695 ( 0.000 -3.526 0.000) 3.526 3.722 ( 0.000 -3.581 0.000) 3.581 3.871 ( 0.000 0.070 0.000) 0.070 3.874 ( 0.000 -0.345 0.000) 0.345 3.876 ( 0.000 0.083 0.000) 0.083 3.881 ( 0.000 0.040 0.000) 0.040 4.026 ( 0.000 0.602 0.000) 0.602 4.039 ( 0.000 0.225 0.000) 0.225 4.071 ( 0.000 -0.496 0.000) 0.496 4.086 ( 0.000 -0.816 0.000) 0.816 4.154 ( 0.000 0.360 0.000) 0.360 4.162 ( 0.000 0.161 0.000) 0.161 4.206 ( 0.000 -1.842 0.000) 1.842 4.221 ( 0.000 -2.148 0.000) 2.148 4.255 ( 0.000 2.863 0.000) 2.863 4.274 ( 0.000 2.760 0.000) 2.760 4.315 ( 0.000 0.349 0.000) 0.349 4.326 ( 0.000 -0.339 0.000) 0.339 4.336 ( 0.000 -0.407 0.000) 0.407 4.341 ( 0.000 1.004 0.000) 1.004 4.406 ( 0.000 -0.760 0.000) 0.760 4.432 ( 0.000 -1.954 0.000) 1.954 4.530 ( 0.000 1.738 0.000) 1.738 4.539 ( 0.000 1.421 0.000) 1.421 4.541 ( 0.000 0.114 0.000) 0.114 4.561 ( 0.000 0.218 0.000) 0.218 4.585 ( 0.000 0.944 0.000) 0.944 4.587 ( 0.000 0.063 0.000) 0.063 4.600 ( 0.000 0.089 0.000) 0.089 4.610 ( 0.000 0.664 0.000) 0.664 4.644 ( 0.000 0.600 0.000) 0.600 4.648 ( 0.000 0.475 0.000) 0.475 4.700 ( 0.000 0.935 0.000) 0.935 4.710 ( 0.000 0.933 0.000) 0.933 4.721 ( 0.000 0.676 0.000) 0.676 4.732 ( 0.000 -0.274 0.000) 0.274 4.738 ( 0.000 -1.392 0.000) 1.392 4.749 ( 0.000 1.136 0.000) 1.136 4.795 ( 0.000 -0.768 0.000) 0.768 4.799 ( 0.000 0.681 0.000) 0.681 4.804 ( 0.000 -0.695 0.000) 0.695 4.815 ( 0.000 0.853 0.000) 0.853 4.849 ( 0.000 0.526 0.000) 0.526 4.850 ( 0.000 0.697 0.000) 0.697 4.861 ( 0.000 0.570 0.000) 0.570 4.874 ( 0.000 -0.507 0.000) 0.507 4.925 ( 0.000 -0.246 0.000) 0.246 4.951 ( 0.000 -0.111 0.000) 0.111 4.965 ( 0.000 -2.328 0.000) 2.328 5.013 ( 0.000 -3.067 0.000) 3.067 5.059 ( 0.000 0.674 0.000) 0.674 5.060 ( 0.000 1.127 0.000) 1.127 5.098 ( 0.000 -0.338 0.000) 0.338 5.099 ( 0.000 0.119 0.000) 0.119 ======================= Grid point 7 (6/20) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 8.998 6.329 1.353) 11.084 0.625 ( 6.254 9.600 0.877) 11.491 0.680 ( 3.181 2.235 -1.671) 4.232 0.730 ( -2.567 3.773 -0.818) 4.636 0.757 ( -0.299 6.742 -1.762) 6.975 0.788 ( -3.690 1.781 -1.099) 4.242 0.847 ( -0.701 3.907 0.060) 3.970 0.877 ( 0.463 6.598 1.265) 6.734 0.906 ( -5.138 5.188 0.424) 7.314 0.937 ( 0.677 2.915 1.090) 3.185 0.944 ( 1.389 1.886 0.533) 2.403 0.986 ( 0.746 0.720 -1.721) 2.009 1.029 ( -0.133 -0.158 -0.891) 0.914 1.045 ( 1.123 -2.018 0.609) 2.388 1.046 ( 0.282 0.518 0.832) 1.019 1.057 ( -0.223 -0.737 1.177) 1.406 1.117 ( -2.860 -1.228 -0.879) 3.234 1.131 ( -3.937 -3.207 1.072) 5.189 1.171 ( -0.292 -0.528 -0.590) 0.843 1.208 ( 2.136 -2.722 -1.957) 3.975 1.232 ( -0.469 -0.407 1.491) 1.615 1.245 ( 1.290 3.037 0.154) 3.303 1.279 ( 2.258 -0.049 -1.719) 2.839 1.307 ( 2.457 -2.105 1.332) 3.499 1.324 ( 4.314 2.425 -0.504) 4.975 1.337 ( 1.629 0.542 0.987) 1.981 1.360 ( -0.585 2.223 1.066) 2.534 1.375 ( 2.966 -0.856 -1.145) 3.293 1.391 ( 0.447 -1.377 -1.126) 1.834 1.403 ( 2.426 -0.065 0.125) 2.431 1.430 ( -0.950 0.698 2.639) 2.890 1.457 ( 1.738 -2.226 -1.079) 3.024 1.480 ( -3.270 0.600 -1.107) 3.504 1.495 ( -0.240 1.265 -0.087) 1.291 1.516 ( 0.099 -0.748 0.856) 1.141 1.522 ( -0.710 -0.996 0.099) 1.227 1.535 ( -2.006 -1.261 0.388) 2.401 1.552 ( -0.263 -0.291 -0.302) 0.495 1.586 ( -1.686 -0.464 -1.007) 2.018 1.591 ( -0.275 -1.836 0.325) 1.885 1.610 ( -0.511 -0.242 0.213) 0.604 1.636 ( -0.194 -1.782 -0.549) 1.875 1.648 ( -1.504 -0.647 0.898) 1.867 1.663 ( -0.163 -3.307 -0.272) 3.322 1.669 ( -1.231 -2.764 1.288) 3.289 1.683 ( -0.461 -2.349 -0.963) 2.580 1.699 ( -1.775 -0.906 -0.387) 2.030 1.723 ( 1.305 1.547 -0.480) 2.080 1.738 ( 0.930 0.482 0.839) 1.342 1.763 ( -1.919 -1.529 -0.274) 2.469 1.781 ( -0.829 -0.064 1.733) 1.922 1.789 ( 0.157 1.918 0.262) 1.942 1.811 ( -0.201 0.535 -0.220) 0.612 1.819 ( -0.515 -3.984 0.716) 4.080 1.846 ( 0.985 -1.897 0.897) 2.318 1.860 ( -0.691 -2.465 -0.297) 2.577 1.875 ( 1.234 -0.066 -0.678) 1.410 1.890 ( 1.033 1.635 0.293) 1.956 1.907 ( -0.190 0.909 -1.255) 1.561 1.931 ( -1.645 -0.901 0.223) 1.888 1.944 ( -1.403 -0.298 -0.737) 1.613 1.953 ( 1.231 1.287 1.918) 2.617 1.978 ( 0.347 -0.532 -0.883) 1.087 1.989 ( 0.084 -2.009 0.618) 2.103 1.997 ( -2.175 -1.717 -0.802) 2.885 2.022 ( -0.333 -2.649 0.359) 2.693 2.028 ( 0.112 0.762 -0.194) 0.794 2.056 ( -1.602 0.777 0.712) 1.917 2.070 ( -1.443 0.191 0.482) 1.533 2.083 ( 1.089 -1.953 0.050) 2.237 2.098 ( 1.383 -0.166 0.979) 1.703 2.132 ( 1.260 -0.405 -0.694) 1.494 2.152 ( -1.356 -1.226 0.563) 1.913 2.163 ( -2.376 -0.523 -2.584) 3.549 2.179 ( -1.738 -1.712 -0.793) 2.566 2.192 ( -0.932 -1.200 -1.907) 2.438 2.212 ( -0.512 1.107 0.984) 1.567 2.229 ( -0.183 0.641 -1.506) 1.647 2.267 ( 1.290 -0.708 0.327) 1.508 2.273 ( 0.763 0.903 -0.997) 1.546 2.300 ( -1.999 -1.028 0.270) 2.264 2.334 ( -0.447 -0.056 0.536) 0.700 2.359 ( 1.965 -0.869 -0.808) 2.296 2.403 ( -2.019 -0.339 -0.013) 2.047 2.438 ( 1.215 -1.427 -3.514) 3.983 2.457 ( -0.614 -0.874 0.981) 1.450 2.471 ( -0.509 -0.367 0.648) 0.903 2.484 ( 0.098 -0.470 1.445) 1.523 2.517 ( -2.598 1.844 2.217) 3.881 2.534 ( -0.735 -0.001 1.026) 1.263 2.577 ( 1.587 0.017 -0.530) 1.673 2.595 ( -0.180 1.551 0.764) 1.738 2.632 ( 1.967 1.865 1.093) 2.923 2.654 ( 1.769 1.275 0.167) 2.187 2.675 ( 0.498 1.107 -1.104) 1.641 2.722 ( 2.803 -0.100 -0.889) 2.942 2.797 ( 0.192 0.660 -0.214) 0.720 2.815 ( -1.173 0.410 -0.111) 1.247 2.829 ( -0.216 0.228 0.819) 0.878 2.837 ( 1.024 -0.105 0.722) 1.257 3.119 ( 1.598 0.653 -0.845) 1.922 3.139 ( 1.079 1.920 -0.336) 2.228 3.186 ( -0.556 -0.495 0.132) 0.756 3.197 ( 0.345 1.005 -1.095) 1.526 3.221 ( -1.175 -1.081 1.381) 2.111 3.272 ( 1.022 -0.230 0.094) 1.052 3.307 ( 1.203 -0.567 0.749) 1.527 3.331 ( 0.913 -1.233 -0.836) 1.747 3.375 ( -0.062 -2.256 -0.253) 2.271 3.383 ( -0.302 -2.813 -0.296) 2.844 3.404 ( -1.456 -2.093 0.575) 2.614 3.419 ( 1.322 -3.058 0.059) 3.332 3.499 ( 0.420 0.715 -0.176) 0.848 3.535 ( 0.826 1.095 0.055) 1.373 3.667 ( -1.847 -3.368 -0.440) 3.866 3.691 ( -1.994 -3.244 0.349) 3.823 3.863 ( -0.178 -0.314 -0.039) 0.363 3.875 ( 0.061 -0.275 -0.224) 0.360 3.882 ( 0.389 -0.498 0.225) 0.671 3.892 ( 0.332 -0.030 0.085) 0.344 4.024 ( -0.104 0.767 -0.020) 0.775 4.036 ( -0.125 0.301 0.013) 0.327 4.074 ( 0.104 -0.489 0.036) 0.501 4.085 ( -0.021 -0.804 -0.041) 0.805 4.161 ( 0.423 -0.294 -0.099) 0.525 4.173 ( 0.631 -0.645 0.104) 0.908 4.204 ( -0.107 -1.289 -0.072) 1.295 4.221 ( 0.138 -1.568 0.079) 1.576 4.274 ( 1.019 1.845 0.117) 2.111 4.291 ( 1.027 2.418 -0.193) 2.634 4.306 ( -0.593 0.645 0.185) 0.896 4.326 ( -0.144 0.991 -0.364) 1.066 4.343 ( 0.295 0.106 0.667) 0.737 4.349 ( 1.126 0.173 -0.316) 1.182 4.391 ( -0.980 0.344 -0.134) 1.047 4.403 ( -2.154 -0.177 0.051) 2.162 4.524 ( 0.187 -0.286 -0.037) 0.344 4.531 ( 0.096 -0.073 0.025) 0.123 4.548 ( -0.428 -0.774 -0.087) 0.889 4.555 ( -0.852 -0.889 0.073) 1.233 4.577 ( 0.354 1.365 0.005) 1.410 4.589 ( 0.696 1.151 0.020) 1.345 4.606 ( -0.298 1.027 -0.041) 1.070 4.617 ( -0.126 0.921 0.066) 0.932 4.655 ( 0.740 0.984 0.066) 1.234 4.665 ( 0.779 0.915 -0.092) 1.205 4.688 ( -0.559 -0.055 0.009) 0.562 4.701 ( -0.336 -0.189 -0.015) 0.386 4.732 ( 0.439 0.055 -0.059) 0.446 4.742 ( 0.306 -0.849 0.068) 0.906 4.748 ( 1.119 -0.272 -0.048) 1.152 4.759 ( 0.661 0.182 0.198) 0.714 4.775 ( -1.165 -0.640 0.087) 1.332 4.786 ( -0.727 0.404 -0.251) 0.869 4.809 ( 0.190 -0.057 -0.053) 0.205 4.830 ( 0.460 0.366 0.130) 0.602 4.844 ( -0.244 0.664 -0.058) 0.710 4.853 ( 0.565 0.537 0.178) 0.800 4.862 ( -0.001 0.480 -0.251) 0.542 4.884 ( 0.362 -0.370 0.047) 0.520 4.926 ( 0.056 -0.147 0.013) 0.157 4.941 ( -0.516 -0.045 0.050) 0.520 4.961 ( -0.302 -1.661 0.070) 1.690 5.006 ( -0.425 -2.074 -0.134) 2.121 5.056 ( 0.089 0.613 -0.383) 0.728 5.061 ( -0.142 0.694 0.463) 0.846 5.091 ( -0.249 0.130 0.137) 0.312 5.097 ( -0.201 -0.215 -0.214) 0.364 ======================= Grid point 9 (7/20) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 8.613 0.000) 8.613 0.687 ( 0.000 2.336 0.000) 2.336 0.695 ( 0.000 7.138 0.000) 7.138 0.787 ( 0.000 2.058 0.000) 2.058 0.797 ( 0.000 -6.534 0.000) 6.534 0.856 ( 0.000 6.404 0.000) 6.404 0.878 ( 0.000 -5.487 0.000) 5.487 0.927 ( 0.000 4.138 0.000) 4.138 0.948 ( 0.000 -2.969 0.000) 2.969 0.975 ( 0.000 0.818 0.000) 0.818 0.985 ( 0.000 -2.431 0.000) 2.431 0.993 ( 0.000 0.653 0.000) 0.653 1.019 ( 0.000 -0.650 0.000) 0.650 1.026 ( 0.000 0.311 0.000) 0.311 1.068 ( 0.000 1.944 0.000) 1.944 1.094 ( 0.000 2.885 0.000) 2.885 1.145 ( 0.000 1.258 0.000) 1.258 1.179 ( 0.000 -1.577 0.000) 1.577 1.190 ( 0.000 3.423 0.000) 3.423 1.207 ( 0.000 -1.489 0.000) 1.489 1.215 ( 0.000 0.151 0.000) 0.151 1.233 ( 0.000 -0.602 0.000) 0.602 1.234 ( 0.000 1.560 0.000) 1.560 1.244 ( 0.000 0.600 0.000) 0.600 1.323 ( 0.000 1.454 0.000) 1.454 1.335 ( 0.000 2.982 0.000) 2.982 1.343 ( 0.000 1.321 0.000) 1.321 1.362 ( 0.000 -1.046 0.000) 1.046 1.394 ( 0.000 -0.260 0.000) 0.260 1.395 ( 0.000 -2.175 0.000) 2.175 1.405 ( 0.000 0.221 0.000) 0.221 1.437 ( 0.000 -4.502 0.000) 4.502 1.460 ( 0.000 2.345 0.000) 2.345 1.480 ( 0.000 -1.298 0.000) 1.298 1.487 ( 0.000 -1.914 0.000) 1.914 1.494 ( 0.000 -0.172 0.000) 0.172 1.549 ( 0.000 -3.700 0.000) 3.700 1.556 ( 0.000 0.442 0.000) 0.442 1.560 ( 0.000 -2.226 0.000) 2.226 1.572 ( 0.000 -1.934 0.000) 1.934 1.594 ( 0.000 1.499 0.000) 1.499 1.606 ( 0.000 0.848 0.000) 0.848 1.662 ( 0.000 1.035 0.000) 1.035 1.664 ( 0.000 -0.159 0.000) 0.159 1.677 ( 0.000 1.565 0.000) 1.565 1.697 ( 0.000 2.174 0.000) 2.174 1.706 ( 0.000 -0.210 0.000) 0.210 1.707 ( 0.000 0.739 0.000) 0.739 1.740 ( 0.000 0.510 0.000) 0.510 1.745 ( 0.000 -1.747 0.000) 1.747 1.769 ( 0.000 -1.645 0.000) 1.645 1.795 ( 0.000 -1.123 0.000) 1.123 1.805 ( 0.000 -3.188 0.000) 3.188 1.824 ( 0.000 -1.096 0.000) 1.096 1.837 ( 0.000 2.071 0.000) 2.071 1.864 ( 0.000 1.524 0.000) 1.524 1.868 ( 0.000 -0.509 0.000) 0.509 1.894 ( 0.000 -0.450 0.000) 0.450 1.910 ( 0.000 -1.591 0.000) 1.591 1.913 ( 0.000 -1.459 0.000) 1.459 1.930 ( 0.000 -1.596 0.000) 1.596 1.938 ( 0.000 -4.142 0.000) 4.142 1.967 ( 0.000 1.339 0.000) 1.339 1.986 ( 0.000 -0.518 0.000) 0.518 2.007 ( 0.000 0.507 0.000) 0.507 2.011 ( 0.000 0.414 0.000) 0.414 2.030 ( 0.000 3.209 0.000) 3.209 2.044 ( 0.000 3.775 0.000) 3.775 2.084 ( 0.000 -1.564 0.000) 1.564 2.099 ( 0.000 0.379 0.000) 0.379 2.111 ( 0.000 -0.687 0.000) 0.687 2.133 ( 0.000 -3.710 0.000) 3.710 2.139 ( 0.000 1.030 0.000) 1.030 2.150 ( 0.000 0.193 0.000) 0.193 2.179 ( 0.000 0.823 0.000) 0.823 2.185 ( 0.000 -0.882 0.000) 0.882 2.223 ( 0.000 -1.169 0.000) 1.169 2.229 ( 0.000 -3.360 0.000) 3.360 2.267 ( 0.000 0.513 0.000) 0.513 2.277 ( 0.000 -0.399 0.000) 0.399 2.319 ( 0.000 0.360 0.000) 0.360 2.326 ( 0.000 -0.436 0.000) 0.436 2.389 ( 0.000 2.987 0.000) 2.987 2.403 ( 0.000 -0.035 0.000) 0.035 2.409 ( 0.000 -0.330 0.000) 0.330 2.433 ( 0.000 -1.570 0.000) 1.570 2.465 ( 0.000 1.226 0.000) 1.226 2.489 ( 0.000 -0.703 0.000) 0.703 2.532 ( 0.000 1.911 0.000) 1.911 2.557 ( 0.000 2.582 0.000) 2.582 2.566 ( 0.000 -1.438 0.000) 1.438 2.614 ( 0.000 -2.565 0.000) 2.565 2.658 ( 0.000 0.413 0.000) 0.413 2.660 ( 0.000 0.335 0.000) 0.335 2.674 ( 0.000 0.567 0.000) 0.567 2.679 ( 0.000 -0.034 0.000) 0.034 2.783 ( 0.000 0.851 0.000) 0.851 2.798 ( 0.000 -0.655 0.000) 0.655 2.846 ( 0.000 0.517 0.000) 0.517 2.849 ( 0.000 0.186 0.000) 0.186 3.110 ( 0.000 2.142 0.000) 2.142 3.152 ( 0.000 -2.518 0.000) 2.518 3.176 ( 0.000 2.570 0.000) 2.570 3.208 ( 0.000 -1.483 0.000) 1.483 3.214 ( 0.000 1.802 0.000) 1.802 3.256 ( 0.000 2.180 0.000) 2.180 3.285 ( 0.000 -4.559 0.000) 4.559 3.300 ( 0.000 1.038 0.000) 1.038 3.311 ( 0.000 -3.590 0.000) 3.590 3.332 ( 0.000 -2.475 0.000) 2.475 3.361 ( 0.000 1.668 0.000) 1.668 3.396 ( 0.000 -1.942 0.000) 1.942 3.548 ( 0.000 3.510 0.000) 3.510 3.576 ( 0.000 3.340 0.000) 3.340 3.622 ( 0.000 -4.062 0.000) 4.062 3.648 ( 0.000 -4.064 0.000) 4.064 3.872 ( 0.000 0.165 0.000) 0.165 3.875 ( 0.000 0.150 0.000) 0.150 3.876 ( 0.000 -0.063 0.000) 0.063 3.878 ( 0.000 -0.262 0.000) 0.262 4.042 ( 0.000 1.067 0.000) 1.067 4.047 ( 0.000 0.614 0.000) 0.614 4.059 ( 0.000 -0.716 0.000) 0.716 4.065 ( 0.000 -1.253 0.000) 1.253 4.157 ( 0.000 0.376 0.000) 0.376 4.164 ( 0.000 0.385 0.000) 0.385 4.174 ( 0.000 -1.390 0.000) 1.390 4.183 ( 0.000 -1.632 0.000) 1.632 4.307 ( 0.000 1.822 0.000) 1.822 4.319 ( 0.000 0.655 0.000) 0.655 4.321 ( 0.000 -0.274 0.000) 0.274 4.328 ( 0.000 -0.411 0.000) 0.411 4.330 ( 0.000 2.402 0.000) 2.402 4.361 ( 0.000 1.351 0.000) 1.351 4.377 ( 0.000 -2.167 0.000) 2.167 4.393 ( 0.000 -1.941 0.000) 1.941 4.545 ( 0.000 0.285 0.000) 0.285 4.550 ( 0.000 -0.138 0.000) 0.138 4.556 ( 0.000 0.693 0.000) 0.693 4.562 ( 0.000 -0.091 0.000) 0.091 4.593 ( 0.000 0.763 0.000) 0.763 4.601 ( 0.000 0.310 0.000) 0.310 4.610 ( 0.000 0.789 0.000) 0.789 4.618 ( 0.000 0.030 0.000) 0.030 4.658 ( 0.000 1.007 0.000) 1.007 4.662 ( 0.000 1.160 0.000) 1.160 4.686 ( 0.000 -1.992 0.000) 1.992 4.694 ( 0.000 -2.130 0.000) 2.130 4.724 ( 0.000 1.526 0.000) 1.526 4.733 ( 0.000 1.410 0.000) 1.410 4.749 ( 0.000 -0.500 0.000) 0.500 4.760 ( 0.000 -1.178 0.000) 1.178 4.792 ( 0.000 0.436 0.000) 0.436 4.803 ( 0.000 -0.295 0.000) 0.295 4.804 ( 0.000 1.320 0.000) 1.320 4.821 ( 0.000 -0.259 0.000) 0.259 4.855 ( 0.000 0.105 0.000) 0.105 4.856 ( 0.000 0.012 0.000) 0.012 4.865 ( 0.000 -0.242 0.000) 0.242 4.865 ( 0.000 -0.093 0.000) 0.093 4.924 ( 0.000 0.204 0.000) 0.204 4.934 ( 0.000 -0.950 0.000) 0.950 4.955 ( 0.000 0.449 0.000) 0.449 4.969 ( 0.000 -1.350 0.000) 1.350 5.072 ( 0.000 0.500 0.000) 0.500 5.074 ( 0.000 0.293 0.000) 0.293 5.099 ( 0.000 0.315 0.000) 0.315 5.102 ( 0.000 0.097 0.000) 0.097 ======================= Grid point 10 (8/20) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 4.464 6.736 0.478) 8.095 0.735 ( 1.886 3.392 1.563) 4.184 0.779 ( 3.033 5.083 -0.980) 6.000 0.794 ( 2.821 3.125 -1.924) 4.628 0.835 ( 1.346 -2.496 -1.131) 3.053 0.854 ( -0.054 -1.632 -1.049) 1.941 0.862 ( 0.647 2.431 -1.778) 3.080 0.905 ( -1.935 -0.762 0.321) 2.104 0.932 ( -0.635 1.831 0.653) 2.045 0.972 ( -1.270 0.004 1.395) 1.886 0.981 ( -0.120 -0.815 1.247) 1.494 0.998 ( 0.003 -0.473 -0.889) 1.007 1.019 ( 1.193 -1.828 0.614) 2.267 1.034 ( 0.252 -1.420 0.747) 1.624 1.048 ( -1.000 2.651 0.615) 2.899 1.077 ( -0.921 0.449 -0.486) 1.134 1.106 ( -3.459 3.540 2.226) 5.426 1.125 ( -2.198 1.212 0.707) 2.608 1.164 ( -0.876 0.716 -1.249) 1.685 1.187 ( -1.900 0.103 0.092) 1.905 1.229 ( 0.592 0.426 -0.774) 1.063 1.258 ( 2.066 -2.353 -0.344) 3.150 1.285 ( 2.030 0.869 0.006) 2.208 1.299 ( 1.501 1.103 -1.186) 2.208 1.318 ( -0.007 1.700 0.097) 1.703 1.355 ( 0.966 -0.290 -0.044) 1.010 1.368 ( 1.355 -0.432 -1.285) 1.917 1.382 ( 2.121 -0.562 -0.777) 2.327 1.410 ( -0.279 1.479 -0.354) 1.546 1.414 ( 1.720 0.210 0.541) 1.815 1.427 ( 1.799 -0.613 2.499) 3.139 1.443 ( 1.542 -0.347 1.015) 1.878 1.470 ( 1.644 0.110 -0.150) 1.654 1.471 ( 0.820 -2.253 0.426) 2.435 1.502 ( 0.176 -0.777 0.070) 0.800 1.521 ( -1.460 0.827 -0.293) 1.703 1.530 ( 2.444 -1.285 -0.630) 2.832 1.531 ( 0.650 -0.848 0.098) 1.073 1.559 ( -2.018 -2.755 -1.471) 3.719 1.572 ( -0.687 -3.783 -0.121) 3.846 1.596 ( -0.795 1.463 0.479) 1.733 1.597 ( 0.306 1.183 0.890) 1.512 1.614 ( -0.571 -0.886 1.111) 1.531 1.620 ( -3.201 -1.111 -0.854) 3.494 1.651 ( -0.680 -1.009 1.225) 1.727 1.685 ( -3.604 -0.439 -1.784) 4.045 1.693 ( -2.148 -1.925 -0.200) 2.891 1.706 ( -2.588 1.226 -0.373) 2.888 1.726 ( 0.448 0.032 -1.168) 1.252 1.750 ( -1.354 -0.970 0.442) 1.724 1.788 ( 1.270 0.767 -0.752) 1.663 1.795 ( -0.489 1.269 3.390) 3.653 1.815 ( 1.962 -0.338 0.234) 2.005 1.825 ( -0.657 0.790 0.803) 1.304 1.838 ( -0.285 2.078 0.876) 2.273 1.856 ( -0.179 0.685 0.138) 0.722 1.871 ( 1.174 -0.072 -0.562) 1.304 1.889 ( 0.777 -0.986 0.009) 1.255 1.915 ( -1.102 -1.873 -0.627) 2.262 1.921 ( 0.577 -0.566 0.068) 0.811 1.924 ( 0.952 -0.895 -0.529) 1.410 1.949 ( -1.312 0.464 -1.172) 1.820 1.967 ( 0.054 -0.948 0.149) 0.961 1.974 ( -0.084 -1.678 -1.422) 2.201 1.990 ( 0.637 1.327 -0.434) 1.534 2.017 ( -0.212 2.793 0.601) 2.865 2.034 ( -1.638 -1.025 1.095) 2.221 2.061 ( 0.528 -0.265 0.945) 1.114 2.070 ( 1.052 0.063 0.488) 1.161 2.072 ( -1.216 0.303 -0.620) 1.398 2.091 ( -0.546 -1.356 1.970) 2.453 2.109 ( -1.916 -1.820 -1.772) 3.182 2.129 ( 0.127 0.815 0.971) 1.274 2.157 ( 0.344 -0.384 2.912) 2.958 2.174 ( -1.469 2.010 -1.547) 2.931 2.192 ( -1.440 0.133 -1.186) 1.870 2.208 ( -0.765 -0.907 0.544) 1.305 2.230 ( 2.046 -2.902 0.040) 3.551 2.250 ( 2.133 1.361 -2.220) 3.366 2.282 ( 0.150 -1.015 -1.401) 1.737 2.296 ( -1.612 0.946 -0.206) 1.881 2.315 ( -1.336 -1.704 -0.411) 2.204 2.351 ( 0.936 0.236 -1.828) 2.067 2.364 ( -0.459 -1.544 -1.185) 2.000 2.438 ( -1.678 0.181 -1.278) 2.117 2.441 ( -2.977 -0.568 0.446) 3.064 2.462 ( -0.779 -0.134 0.566) 0.972 2.470 ( -1.389 -0.864 1.218) 2.039 2.533 ( 0.337 0.758 1.372) 1.603 2.550 ( -0.052 -0.580 1.629) 1.730 2.587 ( -0.988 2.352 0.291) 2.567 2.621 ( -1.107 -0.465 0.911) 1.507 2.662 ( 3.820 1.596 -0.680) 4.195 2.678 ( 3.490 0.646 0.355) 3.566 2.686 ( 0.509 0.529 -1.173) 1.384 2.709 ( 2.504 -1.190 -0.439) 2.807 2.809 ( -0.937 0.614 0.402) 1.190 2.817 ( -0.973 -0.174 0.402) 1.067 2.834 ( 0.982 0.307 0.494) 1.141 2.838 ( 0.070 -0.049 0.408) 0.417 3.133 ( 0.915 0.868 -0.529) 1.368 3.158 ( 0.317 -1.748 -0.172) 1.785 3.179 ( 0.084 1.630 -0.000) 1.633 3.198 ( -0.184 -0.780 -0.067) 0.804 3.236 ( 0.321 2.828 -0.167) 2.851 3.273 ( 2.123 1.077 0.853) 2.529 3.303 ( 0.250 -2.840 -0.934) 3.000 3.310 ( 0.765 -0.714 0.973) 1.429 3.328 ( 1.512 -1.588 -0.777) 2.326 3.339 ( 0.728 -1.408 -0.525) 1.670 3.366 ( 0.550 -0.740 0.248) 0.955 3.379 ( -1.687 -1.299 0.365) 2.160 3.534 ( -0.747 2.896 -0.278) 3.004 3.568 ( -0.379 2.457 0.289) 2.503 3.599 ( -1.443 -3.663 -0.458) 3.964 3.627 ( -1.400 -3.477 0.323) 3.763 3.862 ( -0.365 0.195 -0.033) 0.415 3.869 ( -0.148 -0.394 -0.170) 0.454 3.880 ( 0.170 0.301 0.188) 0.394 3.888 ( 0.282 -0.400 0.064) 0.493 4.042 ( 0.032 1.149 -0.007) 1.149 4.046 ( -0.022 0.730 0.004) 0.731 4.061 ( 0.070 -0.795 0.028) 0.799 4.065 ( 0.030 -1.207 -0.035) 1.208 4.158 ( 0.068 0.288 -0.033) 0.297 4.166 ( 0.185 0.252 0.051) 0.317 4.175 ( 0.035 -1.447 -0.046) 1.449 4.186 ( 0.145 -1.677 0.040) 1.684 4.305 ( -0.011 0.865 -0.008) 0.865 4.312 ( -0.259 -0.017 0.076) 0.271 4.323 ( 0.114 0.870 -0.032) 0.878 4.332 ( 0.184 -0.153 -0.165) 0.291 4.353 ( 0.973 1.286 0.238) 1.631 4.367 ( 0.933 0.764 -0.023) 1.206 4.390 ( 0.617 -0.355 -0.246) 0.753 4.396 ( -0.014 -0.536 0.156) 0.559 4.521 ( -0.770 0.171 -0.087) 0.794 4.530 ( -1.212 -0.603 -0.122) 1.359 4.535 ( -1.084 0.249 0.070) 1.114 4.543 ( -1.113 -0.487 0.139) 1.223 4.608 ( 0.780 1.490 -0.023) 1.682 4.613 ( 0.750 0.913 0.076) 1.184 4.624 ( 0.264 0.565 -0.042) 0.625 4.629 ( 0.123 0.151 0.018) 0.196 4.668 ( 1.027 0.725 0.088) 1.260 4.676 ( 1.225 0.550 -0.113) 1.348 4.693 ( -0.347 -0.567 -0.087) 0.670 4.697 ( 0.078 -1.520 0.091) 1.525 4.706 ( -0.693 0.462 -0.030) 0.833 4.717 ( -0.391 0.080 0.097) 0.410 4.734 ( -1.020 -1.661 0.062) 1.950 4.741 ( -1.301 -1.709 -0.085) 2.149 4.790 ( 0.075 1.400 0.007) 1.402 4.807 ( 0.191 -0.366 0.023) 0.413 4.815 ( 0.400 1.542 -0.083) 1.595 4.831 ( 0.283 -0.285 0.002) 0.402 4.856 ( 0.150 0.724 -0.111) 0.748 4.862 ( 0.571 0.352 0.065) 0.673 4.868 ( 0.078 0.075 -0.027) 0.112 4.875 ( 0.514 -0.581 0.035) 0.776 4.924 ( 0.004 0.134 0.013) 0.134 4.935 ( 0.050 -0.963 0.043) 0.966 4.949 ( -0.310 0.809 0.019) 0.867 4.971 ( 0.106 -1.510 -0.031) 1.514 5.067 ( -0.221 0.479 -0.118) 0.541 5.070 ( -0.259 0.197 0.157) 0.361 5.097 ( -0.146 0.317 -0.070) 0.355 5.099 ( -0.201 0.128 0.029) 0.240 ======================= Grid point 21 (9/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( -0.927 0.000 12.370) 12.405 0.310 ( 2.541 0.000 15.431) 15.639 0.450 ( -0.873 0.000 3.004) 3.128 0.478 ( -0.665 0.000 10.513) 10.534 0.572 ( -0.987 0.000 -10.683) 10.728 0.726 ( -0.314 0.000 0.376) 0.490 0.833 ( -1.474 0.000 -4.209) 4.459 0.834 ( -0.056 0.000 -6.305) 6.305 0.922 ( 1.391 0.000 2.328) 2.712 0.956 ( -3.137 0.000 -0.120) 3.139 0.971 ( 0.685 0.000 -1.216) 1.396 0.983 ( -0.114 0.000 -0.242) 0.267 1.003 ( -2.104 0.000 -0.670) 2.208 1.008 ( 7.498 0.000 0.327) 7.505 1.027 ( -0.303 0.000 -2.170) 2.191 1.039 ( 1.190 0.000 -1.977) 2.308 1.071 ( -1.079 0.000 1.868) 2.157 1.109 ( -2.562 0.000 0.567) 2.624 1.119 ( -1.970 0.000 -1.309) 2.365 1.145 ( 1.846 0.000 -1.624) 2.458 1.254 ( 2.585 0.000 3.494) 4.346 1.255 ( -2.716 0.000 1.284) 3.004 1.271 ( -2.650 0.000 0.682) 2.736 1.283 ( 0.714 0.000 4.105) 4.167 1.307 ( 1.804 0.000 0.149) 1.810 1.315 ( -0.271 0.000 -2.016) 2.034 1.349 ( -0.216 0.000 -1.739) 1.752 1.372 ( -0.374 0.000 -4.524) 4.540 1.385 ( -1.527 0.000 -1.234) 1.963 1.396 ( 1.528 0.000 0.623) 1.650 1.457 ( 2.706 0.000 -0.803) 2.823 1.461 ( -3.158 0.000 -3.291) 4.561 1.496 ( 1.301 0.000 0.634) 1.447 1.523 ( 0.420 0.000 -1.811) 1.859 1.538 ( 3.341 0.000 4.122) 5.306 1.567 ( 0.713 0.000 0.133) 0.726 1.569 ( 1.202 0.000 -0.028) 1.202 1.606 ( -2.153 0.000 -0.517) 2.214 1.629 ( -1.337 0.000 0.362) 1.385 1.653 ( -1.790 0.000 2.950) 3.451 1.663 ( 0.876 0.000 1.202) 1.488 1.671 ( -2.585 0.000 0.207) 2.594 1.679 ( 1.097 0.000 -1.603) 1.943 1.699 ( -0.618 0.000 -0.574) 0.843 1.723 ( 2.705 0.000 -2.459) 3.655 1.725 ( -1.471 0.000 -0.519) 1.560 1.728 ( 1.614 0.000 -1.367) 2.115 1.743 ( 2.623 0.000 -0.089) 2.624 1.757 ( -2.544 0.000 0.818) 2.672 1.764 ( 0.779 0.000 1.100) 1.348 1.795 ( -0.479 0.000 -0.230) 0.531 1.808 ( -0.579 0.000 1.748) 1.842 1.852 ( -1.104 0.000 -1.310) 1.713 1.853 ( -1.547 0.000 -0.245) 1.566 1.869 ( 1.734 0.000 0.609) 1.838 1.898 ( 2.083 0.000 0.029) 2.083 1.905 ( -0.636 0.000 -0.345) 0.723 1.916 ( -0.589 0.000 0.096) 0.597 1.940 ( -1.365 0.000 2.686) 3.013 1.940 ( -1.160 0.000 2.042) 2.348 1.970 ( -2.805 0.000 0.009) 2.805 1.970 ( -1.035 0.000 1.392) 1.735 1.980 ( 0.628 0.000 1.214) 1.366 1.997 ( 0.786 0.000 -1.871) 2.029 2.006 ( 5.217 0.000 -1.105) 5.333 2.011 ( 2.064 0.000 -0.906) 2.254 2.078 ( 0.756 0.000 0.425) 0.867 2.094 ( 0.914 0.000 0.191) 0.933 2.122 ( -1.538 0.000 -0.446) 1.602 2.124 ( -1.099 0.000 -1.031) 1.507 2.138 ( 0.307 0.000 -0.550) 0.630 2.141 ( -0.661 0.000 -0.869) 1.091 2.173 ( -0.946 0.000 0.249) 0.978 2.182 ( 1.009 0.000 0.136) 1.018 2.229 ( 0.369 0.000 1.863) 1.899 2.231 ( -1.027 0.000 0.697) 1.241 2.262 ( 2.839 0.000 -0.963) 2.998 2.272 ( -0.260 0.000 1.284) 1.310 2.291 ( -3.529 0.000 -2.611) 4.390 2.304 ( -0.417 0.000 -2.047) 2.089 2.322 ( -3.162 0.000 1.979) 3.730 2.340 ( -2.137 0.000 2.564) 3.338 2.363 ( -1.284 0.000 0.885) 1.559 2.381 ( -1.924 0.000 4.494) 4.889 2.406 ( 4.512 0.000 -4.145) 6.126 2.440 ( -3.194 0.000 2.598) 4.117 2.443 ( 4.296 0.000 0.663) 4.347 2.473 ( -1.964 0.000 -0.397) 2.004 2.498 ( 0.191 0.000 0.483) 0.520 2.522 ( 4.076 0.000 -2.572) 4.820 2.573 ( 1.789 0.000 0.293) 1.813 2.598 ( 0.334 0.000 -2.185) 2.210 2.623 ( 2.647 0.000 -0.041) 2.647 2.634 ( -5.740 0.000 -0.412) 5.755 2.644 ( -0.380 0.000 1.655) 1.698 2.723 ( 1.487 0.000 -6.127) 6.305 2.763 ( -2.508 0.000 2.133) 3.293 2.805 ( 1.450 0.000 -1.749) 2.272 2.839 ( 1.922 0.000 3.117) 3.662 2.883 ( 1.121 0.000 -1.080) 1.557 3.085 ( -0.856 0.000 2.153) 2.317 3.118 ( 0.008 0.000 -0.541) 0.541 3.175 ( -0.398 0.000 0.333) 0.519 3.181 ( 0.972 0.000 -0.625) 1.155 3.272 ( -1.767 0.000 0.919) 1.992 3.290 ( 1.964 0.000 -0.880) 2.152 3.338 ( 0.360 0.000 0.351) 0.503 3.344 ( -0.321 0.000 -0.197) 0.376 3.428 ( 0.911 0.000 0.387) 0.990 3.436 ( -0.889 0.000 -0.309) 0.942 3.482 ( -0.354 0.000 0.637) 0.729 3.487 ( 0.119 0.000 -0.052) 0.130 3.488 ( -0.485 0.000 0.212) 0.529 3.500 ( 0.680 0.000 -0.676) 0.959 3.773 ( -0.575 0.000 0.613) 0.841 3.787 ( 0.184 0.000 -0.673) 0.698 3.869 ( -0.638 0.000 -0.011) 0.638 3.871 ( 0.614 0.000 -0.118) 0.625 3.889 ( 1.219 0.000 0.353) 1.269 3.897 ( -0.538 0.000 -0.383) 0.661 4.019 ( 0.046 0.000 0.587) 0.589 4.031 ( 0.040 0.000 -0.556) 0.557 4.082 ( 0.093 0.000 0.407) 0.417 4.091 ( -0.389 0.000 -0.373) 0.539 4.104 ( 0.237 0.000 0.599) 0.645 4.116 ( 0.001 0.000 -0.551) 0.551 4.228 ( -0.529 0.000 0.403) 0.665 4.238 ( 0.066 0.000 -0.495) 0.500 4.258 ( 0.130 0.000 0.379) 0.401 4.265 ( -0.197 0.000 -0.329) 0.384 4.299 ( 0.344 0.000 -0.027) 0.345 4.300 ( -0.017 0.000 -0.093) 0.095 4.343 ( -0.299 0.000 0.252) 0.391 4.344 ( 0.394 0.000 0.174) 0.431 4.392 ( 0.072 0.000 0.420) 0.426 4.402 ( -0.102 0.000 -0.517) 0.527 4.499 ( 0.278 0.000 0.034) 0.280 4.499 ( -0.965 0.000 -0.084) 0.968 4.505 ( 0.185 0.000 0.087) 0.204 4.507 ( -0.133 0.000 -0.140) 0.194 4.591 ( 0.157 0.000 0.392) 0.422 4.598 ( -0.082 0.000 -0.350) 0.360 4.604 ( 0.091 0.000 0.531) 0.539 4.614 ( 0.052 0.000 -0.435) 0.438 4.623 ( 0.108 0.000 0.105) 0.150 4.626 ( -0.226 0.000 -0.115) 0.253 4.640 ( -0.172 0.000 0.246) 0.300 4.646 ( 0.154 0.000 -0.269) 0.310 4.696 ( 0.918 0.000 0.219) 0.944 4.700 ( -0.267 0.000 -0.077) 0.277 4.777 ( 0.072 0.000 0.114) 0.135 4.779 ( -0.225 0.000 -0.085) 0.241 4.794 ( 0.052 0.000 0.221) 0.227 4.795 ( 0.046 0.000 0.049) 0.067 4.799 ( -0.087 0.000 0.009) 0.088 4.800 ( -0.028 0.000 -0.084) 0.088 4.833 ( -0.381 0.000 0.622) 0.730 4.836 ( 0.128 0.000 0.235) 0.267 4.843 ( 0.220 0.000 -0.313) 0.382 4.851 ( 0.267 0.000 -0.984) 1.020 4.943 ( -0.125 0.000 0.143) 0.190 4.947 ( 0.110 0.000 -0.210) 0.237 5.037 ( -0.005 0.000 0.344) 0.344 5.045 ( 0.203 0.000 -0.386) 0.436 5.049 ( -0.688 0.000 1.197) 1.380 5.072 ( 1.019 0.000 -0.845) 1.324 5.120 ( 0.733 0.000 -0.026) 0.734 5.123 ( -2.700 0.000 -0.321) 2.719 ======================= Grid point 22 (10/20) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 10.370 0.000 6.956) 12.487 0.413 ( 10.367 0.000 8.612) 13.477 0.570 ( 7.844 0.000 -6.655) 10.287 0.592 ( 1.823 0.000 -5.414) 5.712 0.635 ( -5.946 0.000 1.379) 6.104 0.708 ( -3.521 0.000 -0.485) 3.554 0.729 ( -13.009 0.000 -0.544) 13.021 0.758 ( 14.062 0.000 6.767) 15.606 0.771 ( -6.598 0.000 -4.352) 7.904 0.900 ( 0.560 0.000 -3.026) 3.077 0.949 ( -1.718 0.000 1.120) 2.051 0.976 ( -1.286 0.000 0.626) 1.430 0.996 ( -4.697 0.000 -0.352) 4.710 1.032 ( 3.687 0.000 1.131) 3.856 1.061 ( 0.511 0.000 2.564) 2.614 1.072 ( 2.062 0.000 -2.984) 3.627 1.106 ( 1.075 0.000 0.555) 1.210 1.139 ( -2.418 0.000 2.492) 3.472 1.178 ( 3.536 0.000 -0.792) 3.624 1.187 ( 2.542 0.000 0.197) 2.549 1.226 ( 2.728 0.000 -0.240) 2.739 1.256 ( -0.746 0.000 0.344) 0.822 1.276 ( -3.502 0.000 1.823) 3.948 1.298 ( 3.319 0.000 -0.629) 3.378 1.337 ( 0.565 0.000 2.120) 2.194 1.350 ( 0.122 0.000 1.769) 1.774 1.355 ( 2.067 0.000 -1.681) 2.664 1.379 ( 2.329 0.000 0.493) 2.380 1.388 ( 0.000 0.000 -2.931) 2.931 1.425 ( 1.712 0.000 -0.984) 1.974 1.431 ( 0.958 0.000 -0.446) 1.057 1.462 ( -1.445 0.000 1.655) 2.197 1.490 ( -1.674 0.000 -2.616) 3.106 1.513 ( -0.519 0.000 -2.335) 2.392 1.549 ( -3.336 0.000 0.871) 3.448 1.554 ( -4.206 0.000 0.105) 4.208 1.569 ( -2.464 0.000 0.638) 2.545 1.587 ( -0.567 0.000 1.721) 1.812 1.626 ( 0.993 0.000 2.196) 2.410 1.629 ( 1.332 0.000 -2.330) 2.683 1.650 ( -0.796 0.000 0.783) 1.116 1.654 ( 1.101 0.000 -2.016) 2.297 1.677 ( -1.295 0.000 -1.845) 2.254 1.681 ( -1.260 0.000 0.272) 1.289 1.699 ( 0.880 0.000 1.438) 1.686 1.725 ( 0.013 0.000 -2.843) 2.843 1.728 ( 0.318 0.000 0.567) 0.650 1.769 ( 1.998 0.000 -1.383) 2.430 1.782 ( 0.769 0.000 -2.876) 2.977 1.785 ( -1.180 0.000 2.884) 3.116 1.796 ( 1.392 0.000 0.426) 1.456 1.807 ( 0.966 0.000 2.175) 2.380 1.827 ( -1.581 0.000 -1.306) 2.051 1.840 ( -0.382 0.000 -1.039) 1.107 1.845 ( -2.757 0.000 0.535) 2.808 1.860 ( -1.407 0.000 0.695) 1.569 1.894 ( 0.261 0.000 -0.506) 0.569 1.899 ( -0.203 0.000 -0.583) 0.618 1.909 ( -0.789 0.000 0.525) 0.947 1.910 ( 0.554 0.000 2.147) 2.217 1.948 ( 0.961 0.000 -0.209) 0.984 1.961 ( 0.585 0.000 0.529) 0.789 1.996 ( 0.534 0.000 1.044) 1.172 2.008 ( -4.366 0.000 1.314) 4.559 2.020 ( 1.795 0.000 -1.516) 2.350 2.023 ( -3.183 0.000 0.871) 3.300 2.070 ( -3.042 0.000 -1.290) 3.304 2.088 ( -1.464 0.000 -3.432) 3.731 2.105 ( 0.305 0.000 0.068) 0.313 2.129 ( -0.984 0.000 -3.687) 3.816 2.131 ( 0.681 0.000 0.193) 0.708 2.133 ( -0.575 0.000 -0.772) 0.963 2.154 ( -1.799 0.000 1.217) 2.171 2.158 ( 0.559 0.000 -1.452) 1.556 2.190 ( -0.386 0.000 0.376) 0.539 2.196 ( -2.334 0.000 -0.021) 2.334 2.232 ( -2.142 0.000 1.556) 2.648 2.248 ( 0.751 0.000 5.073) 5.128 2.269 ( 1.328 0.000 2.117) 2.499 2.292 ( 0.157 0.000 -0.275) 0.317 2.310 ( -1.201 0.000 1.148) 1.661 2.318 ( -2.570 0.000 -0.649) 2.651 2.337 ( 4.099 0.000 -0.180) 4.103 2.363 ( 0.118 0.000 -0.040) 0.124 2.412 ( -2.102 0.000 0.063) 2.103 2.436 ( 0.844 0.000 -2.187) 2.344 2.466 ( -2.941 0.000 1.752) 3.423 2.471 ( 1.038 0.000 -2.078) 2.323 2.552 ( -0.643 0.000 3.489) 3.548 2.569 ( 2.975 0.000 -3.235) 4.395 2.587 ( 0.079 0.000 2.183) 2.185 2.609 ( 0.875 0.000 -1.594) 1.818 2.638 ( 0.607 0.000 0.257) 0.659 2.648 ( -3.787 0.000 0.809) 3.872 2.669 ( 2.247 0.000 3.478) 4.141 2.698 ( 5.085 0.000 0.127) 5.087 2.747 ( 2.523 0.000 0.020) 2.523 2.804 ( -1.083 0.000 -0.361) 1.142 2.825 ( -1.844 0.000 0.052) 1.845 2.853 ( -0.219 0.000 -1.020) 1.043 3.094 ( 1.555 0.000 -0.193) 1.567 3.104 ( -0.735 0.000 0.451) 0.863 3.161 ( -0.565 0.000 -0.385) 0.684 3.170 ( -2.105 0.000 0.452) 2.153 3.258 ( 1.186 0.000 -1.418) 1.848 3.280 ( -2.402 0.000 0.969) 2.590 3.373 ( 2.283 0.000 -0.284) 2.301 3.380 ( 2.245 0.000 0.386) 2.278 3.418 ( -0.227 0.000 -0.930) 0.958 3.431 ( -1.206 0.000 0.888) 1.497 3.487 ( 0.387 0.000 -0.491) 0.625 3.488 ( -0.089 0.000 0.173) 0.194 3.494 ( 1.197 0.000 -0.141) 1.205 3.509 ( -0.122 0.000 0.209) 0.242 3.753 ( -0.673 0.000 0.376) 0.771 3.779 ( -1.395 0.000 -0.533) 1.493 3.870 ( 0.270 0.000 -0.108) 0.291 3.882 ( -0.435 0.000 -0.167) 0.466 3.892 ( 0.666 0.000 -0.168) 0.686 3.900 ( -0.129 0.000 0.165) 0.210 4.017 ( -0.172 0.000 0.601) 0.625 4.030 ( -0.097 0.000 -0.573) 0.581 4.080 ( -0.196 0.000 0.364) 0.413 4.083 ( -0.092 0.000 -0.161) 0.185 4.133 ( 2.315 0.000 0.431) 2.354 4.148 ( 2.596 0.000 -0.480) 2.640 4.200 ( -2.501 0.000 0.557) 2.562 4.207 ( -2.695 0.000 -0.582) 2.757 4.273 ( 1.367 0.000 0.263) 1.392 4.280 ( 1.065 0.000 -0.097) 1.069 4.307 ( -0.916 0.000 0.299) 0.963 4.313 ( -1.023 0.000 -0.630) 1.202 4.352 ( 1.048 0.000 0.306) 1.092 4.363 ( -0.157 0.000 0.669) 0.687 4.385 ( -0.574 0.000 0.245) 0.624 4.386 ( 0.806 0.000 -1.037) 1.313 4.507 ( 0.334 0.000 0.022) 0.335 4.511 ( 0.222 0.000 -0.141) 0.263 4.549 ( 2.022 0.000 1.228) 2.365 4.581 ( 0.139 0.000 -0.804) 0.815 4.591 ( 0.337 0.000 0.457) 0.568 4.609 ( 0.040 0.000 0.783) 0.784 4.610 ( 1.637 0.000 -1.779) 2.418 4.620 ( -0.055 0.000 -0.221) 0.228 4.621 ( -0.196 0.000 0.362) 0.411 4.630 ( 0.679 0.000 -1.086) 1.280 4.655 ( 1.052 0.000 0.250) 1.081 4.660 ( 1.018 0.000 -0.306) 1.063 4.689 ( -0.453 0.000 0.056) 0.456 4.706 ( -0.497 0.000 -1.177) 1.278 4.772 ( -0.348 0.000 0.198) 0.400 4.774 ( -0.038 0.000 -0.306) 0.308 4.798 ( 0.126 0.000 0.045) 0.134 4.799 ( 0.186 0.000 -0.070) 0.199 4.805 ( 0.449 0.000 0.055) 0.452 4.811 ( 0.374 0.000 -0.253) 0.452 4.833 ( -0.218 0.000 0.311) 0.379 4.845 ( -0.233 0.000 -0.604) 0.648 4.858 ( 2.165 0.000 -0.104) 2.168 4.874 ( 0.941 0.000 -0.469) 1.051 4.943 ( 0.311 0.000 -0.088) 0.323 4.949 ( 0.065 0.000 -0.185) 0.197 5.022 ( -1.470 0.000 1.273) 1.944 5.032 ( -0.553 0.000 0.057) 0.556 5.052 ( 0.394 0.000 -0.092) 0.405 5.056 ( -0.848 0.000 1.072) 1.366 5.090 ( 0.505 0.000 -1.424) 1.511 5.099 ( -1.973 0.000 0.342) 2.002 ======================= Grid point 23 (11/20) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -10.692 0.000 7.683) 13.166 0.426 ( -13.004 0.000 5.534) 14.133 0.547 ( -6.875 0.000 -6.530) 9.482 0.579 ( 3.821 0.000 -0.596) 3.867 0.675 ( 1.548 0.000 -5.847) 6.048 0.692 ( 2.877 0.000 5.133) 5.884 0.709 ( 5.519 0.000 0.499) 5.541 0.753 ( 7.946 0.000 -2.182) 8.240 0.800 ( -2.076 0.000 0.540) 2.145 0.906 ( -4.080 0.000 -3.428) 5.329 0.954 ( 0.090 0.000 2.394) 2.395 0.957 ( 3.278 0.000 0.894) 3.397 1.010 ( -1.535 0.000 -2.153) 2.645 1.018 ( -0.999 0.000 1.190) 1.554 1.048 ( 2.975 0.000 0.671) 3.050 1.092 ( -1.979 0.000 -0.183) 1.987 1.108 ( 2.433 0.000 0.480) 2.479 1.156 ( -3.161 0.000 1.793) 3.634 1.178 ( -0.329 0.000 -0.897) 0.955 1.198 ( -1.786 0.000 2.032) 2.706 1.214 ( -5.406 0.000 -3.284) 6.326 1.259 ( -0.827 0.000 0.074) 0.830 1.291 ( 3.204 0.000 0.920) 3.333 1.291 ( 1.682 0.000 -0.030) 1.682 1.312 ( -2.083 0.000 0.836) 2.244 1.335 ( -0.597 0.000 3.117) 3.174 1.360 ( 1.847 0.000 0.630) 1.951 1.389 ( -4.461 0.000 0.710) 4.517 1.403 ( -0.630 0.000 -1.501) 1.628 1.408 ( -1.958 0.000 -1.998) 2.797 1.428 ( -1.071 0.000 0.074) 1.073 1.459 ( -0.288 0.000 -1.313) 1.344 1.483 ( 1.372 0.000 -0.674) 1.529 1.491 ( 1.644 0.000 -0.644) 1.766 1.555 ( 1.457 0.000 0.138) 1.463 1.556 ( 5.118 0.000 -0.267) 5.125 1.560 ( -3.389 0.000 0.773) 3.477 1.597 ( 2.613 0.000 4.436) 5.149 1.614 ( -0.207 0.000 1.510) 1.524 1.635 ( 0.960 0.000 -2.175) 2.377 1.652 ( 0.771 0.000 -3.152) 3.245 1.657 ( 0.771 0.000 -1.027) 1.284 1.675 ( 0.448 0.000 -1.149) 1.234 1.679 ( 1.134 0.000 0.296) 1.172 1.689 ( 0.377 0.000 0.461) 0.595 1.715 ( -0.341 0.000 3.027) 3.046 1.733 ( -1.697 0.000 0.023) 1.698 1.744 ( -1.990 0.000 -0.894) 2.182 1.781 ( 0.618 0.000 0.218) 0.655 1.786 ( -0.589 0.000 0.821) 1.011 1.789 ( -2.942 0.000 -2.434) 3.818 1.805 ( 0.776 0.000 0.811) 1.122 1.837 ( 2.264 0.000 0.466) 2.311 1.842 ( 1.507 0.000 -0.767) 1.691 1.870 ( -0.395 0.000 -2.239) 2.274 1.871 ( 0.661 0.000 -0.677) 0.946 1.903 ( 1.531 0.000 0.367) 1.574 1.905 ( 1.410 0.000 0.950) 1.700 1.920 ( -1.354 0.000 -0.815) 1.581 1.930 ( 1.420 0.000 -0.242) 1.441 1.948 ( 1.028 0.000 0.379) 1.096 1.973 ( -0.391 0.000 -0.468) 0.610 1.996 ( 0.799 0.000 0.702) 1.064 1.999 ( 0.288 0.000 2.836) 2.850 2.003 ( -1.481 0.000 0.593) 1.595 2.040 ( 6.550 0.000 -1.296) 6.677 2.049 ( -4.200 0.000 -0.726) 4.263 2.069 ( 1.254 0.000 0.084) 1.257 2.083 ( 2.212 0.000 -2.445) 3.297 2.089 ( -1.016 0.000 -0.414) 1.097 2.128 ( 1.098 0.000 1.733) 2.052 2.132 ( 1.145 0.000 -0.500) 1.249 2.151 ( 0.940 0.000 0.178) 0.957 2.183 ( 0.991 0.000 -1.239) 1.586 2.193 ( 0.029 0.000 0.633) 0.633 2.201 ( 0.544 0.000 -0.007) 0.544 2.247 ( -1.399 0.000 0.519) 1.492 2.269 ( 1.327 0.000 -2.630) 2.946 2.274 ( 1.598 0.000 0.899) 1.834 2.293 ( 3.043 0.000 1.798) 3.535 2.341 ( -1.360 0.000 0.659) 1.512 2.347 ( 2.577 0.000 -1.880) 3.189 2.352 ( 4.205 0.000 -0.320) 4.217 2.385 ( 1.180 0.000 2.657) 2.907 2.397 ( -2.520 0.000 -1.434) 2.900 2.434 ( 1.966 0.000 -3.026) 3.608 2.451 ( 1.701 0.000 -2.243) 2.815 2.475 ( -6.248 0.000 2.295) 6.656 2.523 ( 3.650 0.000 -0.698) 3.716 2.547 ( -0.860 0.000 4.266) 4.352 2.571 ( -3.763 0.000 1.644) 4.107 2.581 ( -4.367 0.000 4.010) 5.929 2.628 ( -2.159 0.000 0.638) 2.252 2.633 ( 1.578 0.000 -0.864) 1.799 2.690 ( 0.328 0.000 1.964) 1.991 2.719 ( -3.630 0.000 -1.090) 3.790 2.776 ( -0.216 0.000 -1.968) 1.980 2.800 ( 0.852 0.000 1.056) 1.357 2.824 ( 2.252 0.000 1.241) 2.571 2.826 ( -2.307 0.000 -1.065) 2.541 3.103 ( 0.658 0.000 -0.769) 1.012 3.115 ( -0.746 0.000 -0.270) 0.793 3.156 ( 0.826 0.000 0.056) 0.827 3.187 ( 1.108 0.000 -0.857) 1.400 3.227 ( 0.432 0.000 1.034) 1.121 3.286 ( 0.967 0.000 0.295) 1.012 3.370 ( -1.720 0.000 0.044) 1.721 3.382 ( -3.017 0.000 0.067) 3.017 3.410 ( 1.002 0.000 -0.064) 1.004 3.445 ( 0.698 0.000 -0.270) 0.748 3.481 ( 0.084 0.000 0.006) 0.084 3.491 ( -0.111 0.000 -0.132) 0.173 3.496 ( -0.598 0.000 -0.235) 0.643 3.510 ( -0.649 0.000 0.158) 0.668 3.766 ( 1.228 0.000 0.706) 1.416 3.767 ( 1.026 0.000 -0.985) 1.422 3.871 ( -0.434 0.000 -0.258) 0.505 3.876 ( 0.255 0.000 0.312) 0.403 3.892 ( -0.663 0.000 -0.106) 0.672 3.902 ( 0.137 0.000 0.011) 0.137 4.018 ( 0.150 0.000 0.627) 0.644 4.030 ( 0.073 0.000 -0.569) 0.574 4.079 ( 0.108 0.000 0.264) 0.286 4.086 ( 0.305 0.000 -0.155) 0.342 4.136 ( -2.622 0.000 0.554) 2.679 4.144 ( -2.367 0.000 -0.595) 2.441 4.196 ( 2.847 0.000 0.468) 2.885 4.210 ( 2.406 0.000 -0.443) 2.446 4.275 ( -1.497 0.000 0.354) 1.538 4.278 ( -1.083 0.000 -0.180) 1.098 4.304 ( 0.812 0.000 0.197) 0.836 4.315 ( 1.222 0.000 -0.457) 1.305 4.354 ( -0.802 0.000 0.089) 0.807 4.363 ( -1.012 0.000 1.040) 1.451 4.376 ( 0.953 0.000 -0.473) 1.064 4.394 ( -0.210 0.000 -0.559) 0.597 4.508 ( -0.242 0.000 0.103) 0.263 4.509 ( -0.343 0.000 -0.198) 0.397 4.556 ( -1.941 0.000 1.365) 2.373 4.581 ( -0.079 0.000 -1.270) 1.273 4.587 ( -0.610 0.000 0.491) 0.782 4.606 ( -0.083 0.000 0.867) 0.871 4.609 ( -1.501 0.000 -1.808) 2.350 4.618 ( -0.123 0.000 -0.272) 0.299 4.620 ( 0.114 0.000 0.113) 0.160 4.634 ( -0.072 0.000 -0.570) 0.574 4.655 ( -0.878 0.000 0.205) 0.902 4.663 ( -1.055 0.000 -0.610) 1.219 4.693 ( 0.687 0.000 0.337) 0.766 4.695 ( -0.437 0.000 -0.926) 1.024 4.771 ( 0.276 0.000 0.098) 0.293 4.778 ( 0.281 0.000 -0.483) 0.559 4.798 ( -0.174 0.000 0.016) 0.175 4.799 ( -0.163 0.000 -0.077) 0.180 4.807 ( -0.365 0.000 0.161) 0.399 4.808 ( -0.605 0.000 -0.272) 0.664 4.833 ( 0.155 0.000 0.405) 0.434 4.837 ( -0.267 0.000 -0.032) 0.269 4.864 ( -1.461 0.000 0.474) 1.535 4.867 ( -1.230 0.000 -0.677) 1.404 4.946 ( -0.101 0.000 -0.439) 0.451 4.947 ( -0.228 0.000 0.019) 0.229 5.022 ( 1.260 0.000 0.819) 1.502 5.035 ( 0.647 0.000 -0.044) 0.648 5.054 ( 0.285 0.000 0.131) 0.314 5.065 ( -0.715 0.000 0.870) 1.127 5.079 ( 1.965 0.000 -1.048) 2.227 5.112 ( 1.613 0.000 -0.796) 1.799 ======================= Grid point 24 (12/20) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 0.440 7.207 8.891) 11.453 0.405 ( 1.599 8.423 11.165) 14.077 0.515 ( -0.490 4.849 -7.833) 9.226 0.605 ( -0.521 6.548 -0.727) 6.609 0.645 ( -2.033 10.711 4.823) 11.922 0.747 ( -0.907 2.115 3.014) 3.792 0.796 ( 0.522 -2.115 -2.359) 3.211 0.855 ( 0.562 2.874 -4.304) 5.205 0.948 ( -2.441 0.160 2.111) 3.231 0.960 ( 2.490 2.793 1.821) 4.161 0.972 ( -0.445 -1.232 1.649) 2.105 0.991 ( 0.448 -0.763 0.376) 0.961 1.007 ( -2.076 0.843 -1.703) 2.815 1.025 ( 4.774 2.543 -2.656) 6.026 1.038 ( -1.844 0.738 -2.479) 3.177 1.049 ( 1.931 1.774 -1.436) 2.990 1.070 ( -2.661 -0.395 0.032) 2.690 1.090 ( -0.519 -0.887 -2.152) 2.385 1.137 ( -0.634 1.738 0.598) 1.944 1.155 ( -0.248 0.297 0.109) 0.401 1.211 ( -1.326 -1.918 2.286) 3.265 1.252 ( 2.938 -2.509 -1.499) 4.144 1.272 ( -1.455 0.032 0.344) 1.495 1.277 ( -0.150 1.182 1.507) 1.921 1.290 ( 2.424 -1.275 -0.638) 2.812 1.326 ( 0.709 0.744 -1.501) 1.819 1.344 ( 0.230 0.049 -0.818) 0.851 1.375 ( -0.190 0.183 -2.293) 2.308 1.392 ( -0.771 -0.944 0.966) 1.555 1.416 ( -1.041 0.176 0.571) 1.201 1.438 ( 1.025 -1.611 -3.452) 3.945 1.450 ( -1.347 1.721 -1.194) 2.491 1.493 ( -0.559 -0.747 0.881) 1.283 1.514 ( 0.229 -1.198 0.087) 1.223 1.537 ( 3.147 0.548 2.065) 3.803 1.555 ( 1.455 -1.470 1.064) 2.325 1.581 ( -0.967 -0.473 -1.650) 1.970 1.592 ( -1.471 -1.482 -1.141) 2.379 1.615 ( -0.721 -1.235 1.796) 2.296 1.636 ( 0.932 -2.254 1.688) 2.966 1.654 ( -0.708 -0.660 1.649) 1.912 1.662 ( -0.754 -2.357 1.040) 2.684 1.665 ( 1.099 -1.264 0.392) 1.720 1.682 ( -0.605 -0.724 -1.791) 2.024 1.685 ( 0.244 -2.240 -2.558) 3.409 1.700 ( 0.300 -0.261 -0.153) 0.427 1.717 ( 0.493 -2.358 -0.473) 2.455 1.735 ( -1.054 -0.508 -0.039) 1.171 1.764 ( 0.747 -0.308 0.552) 0.979 1.771 ( 1.206 -0.750 1.668) 2.190 1.784 ( -1.470 -0.948 -0.803) 1.925 1.797 ( -0.334 -1.118 -1.451) 1.862 1.846 ( 0.576 0.037 0.394) 0.699 1.855 ( 0.556 -0.654 -0.665) 1.086 1.874 ( 0.141 -1.688 1.809) 2.478 1.882 ( 0.436 0.363 0.205) 0.604 1.885 ( 0.244 -1.403 0.180) 1.435 1.909 ( -0.748 1.035 -0.061) 1.278 1.912 ( -0.084 -2.767 0.010) 2.768 1.932 ( -0.810 0.668 -0.067) 1.052 1.967 ( -2.170 0.449 0.515) 2.275 1.972 ( 0.104 0.764 0.064) 0.774 1.992 ( -1.225 0.233 -0.034) 1.248 2.005 ( 1.267 -0.737 -0.341) 1.505 2.015 ( 2.598 0.547 1.040) 2.851 2.034 ( -0.214 -0.155 -1.138) 1.169 2.037 ( 0.925 -1.125 0.047) 1.457 2.058 ( 0.478 -2.837 -1.472) 3.232 2.109 ( 1.187 -0.878 0.502) 1.560 2.115 ( 1.008 -0.402 1.770) 2.076 2.132 ( -0.319 -1.541 -0.416) 1.627 2.143 ( -0.880 -0.462 -0.552) 1.137 2.172 ( -0.214 -0.765 -0.396) 0.887 2.178 ( -2.418 0.543 -1.578) 2.938 2.222 ( 1.741 -1.179 0.904) 2.289 2.254 ( -0.536 0.318 1.582) 1.700 2.268 ( -3.474 -0.986 -1.476) 3.901 2.281 ( 2.480 1.380 0.685) 2.919 2.284 ( -1.523 -0.109 1.343) 2.033 2.291 ( 0.257 0.145 0.770) 0.825 2.318 ( -2.434 0.046 3.253) 4.063 2.338 ( -1.798 -2.175 2.828) 3.996 2.365 ( -2.850 1.982 -1.102) 3.642 2.391 ( -0.649 1.539 -2.071) 2.661 2.410 ( -0.339 -0.160 2.001) 2.036 2.417 ( 2.524 -0.257 -1.332) 2.866 2.442 ( 1.611 -0.885 -2.323) 2.962 2.459 ( 2.263 -0.198 1.706) 2.841 2.497 ( -1.401 -0.241 0.176) 1.432 2.527 ( 4.910 0.345 -3.143) 5.840 2.568 ( -1.429 -0.365 0.231) 1.493 2.583 ( 2.720 -0.199 -0.890) 2.869 2.616 ( -0.244 -0.682 0.339) 0.799 2.630 ( -1.073 -0.081 -1.043) 1.498 2.658 ( -0.148 1.069 1.162) 1.586 2.686 ( -1.176 -0.609 -1.274) 1.837 2.768 ( -2.044 0.571 2.144) 3.016 2.810 ( 1.576 0.369 -1.432) 2.161 2.832 ( 1.617 -0.170 1.946) 2.536 2.844 ( -0.489 -0.592 0.894) 1.178 3.086 ( -0.987 0.309 2.330) 2.549 3.118 ( 0.144 0.435 -0.430) 0.629 3.184 ( -0.577 0.725 0.227) 0.954 3.194 ( 1.555 1.098 -1.162) 2.230 3.258 ( -2.474 -1.295 0.933) 2.944 3.274 ( 1.970 -1.585 -0.735) 2.633 3.313 ( 0.184 -1.815 0.355) 1.859 3.325 ( -0.404 -0.913 -0.900) 1.344 3.419 ( 0.201 -1.011 0.645) 1.216 3.431 ( -0.027 -0.583 -0.535) 0.792 3.449 ( -0.660 -3.207 0.960) 3.412 3.469 ( 0.856 -2.889 -0.911) 3.148 3.488 ( -0.210 0.204 0.460) 0.545 3.497 ( -0.109 0.659 -0.396) 0.776 3.755 ( -0.541 -1.974 0.609) 2.136 3.768 ( 0.412 -1.960 -0.682) 2.115 3.871 ( -0.438 0.026 -0.014) 0.439 3.873 ( 0.279 0.049 -0.175) 0.333 3.880 ( 0.494 -0.334 0.326) 0.680 3.886 ( -0.189 -0.674 -0.198) 0.727 4.023 ( -0.093 0.256 0.489) 0.560 4.033 ( 0.097 0.079 -0.447) 0.464 4.082 ( 0.051 -0.142 0.421) 0.447 4.090 ( -0.094 -0.139 -0.405) 0.439 4.131 ( -0.239 2.228 0.478) 2.291 4.140 ( 0.290 1.863 -0.321) 1.912 4.228 ( 0.104 0.421 0.389) 0.582 4.236 ( 0.186 0.241 -0.423) 0.521 4.243 ( -0.415 -1.291 0.378) 1.408 4.252 ( 0.137 -1.390 -0.396) 1.451 4.307 ( 0.294 0.620 0.060) 0.689 4.311 ( -0.481 0.934 -0.374) 1.115 4.342 ( 0.318 -0.120 0.436) 0.552 4.345 ( -0.115 -0.126 0.134) 0.217 4.413 ( 0.285 1.061 1.151) 1.591 4.442 ( -0.483 0.264 -1.576) 1.670 4.507 ( 0.113 0.872 0.217) 0.906 4.511 ( -0.082 1.047 -0.139) 1.059 4.528 ( 0.001 1.962 0.484) 2.020 4.549 ( 0.057 1.867 -1.649) 2.492 4.583 ( 0.187 -0.651 -0.049) 0.679 4.587 ( 0.045 -0.954 -0.329) 1.010 4.591 ( -0.199 -0.169 0.330) 0.421 4.598 ( -0.021 -0.104 -0.306) 0.324 4.633 ( -0.244 0.755 0.151) 0.808 4.636 ( 0.086 0.772 -0.115) 0.786 4.678 ( 0.080 2.654 0.229) 2.665 4.684 ( 0.051 2.657 -0.336) 2.679 4.695 ( -0.152 0.140 0.332) 0.391 4.700 ( 0.320 0.246 -0.098) 0.415 4.772 ( 0.085 -1.658 0.219) 1.674 4.777 ( -0.015 -1.629 -0.227) 1.645 4.786 ( -0.199 0.855 0.280) 0.921 4.791 ( 0.075 1.072 -0.217) 1.097 4.805 ( 0.059 0.078 0.081) 0.127 4.808 ( 0.075 0.142 -0.182) 0.243 4.839 ( 0.206 0.515 0.378) 0.671 4.844 ( -0.612 0.756 0.584) 1.134 4.846 ( 0.052 0.451 -0.197) 0.494 4.864 ( 0.389 0.603 -1.164) 1.367 4.937 ( -0.176 -0.456 0.418) 0.643 4.948 ( 0.226 -0.143 -0.562) 0.622 5.027 ( 0.383 -2.038 1.070) 2.334 5.040 ( -0.513 -0.282 -0.216) 0.624 5.052 ( -0.497 0.250 1.059) 1.196 5.076 ( 0.994 -0.067 -1.146) 1.519 5.089 ( -0.216 -1.804 0.162) 1.824 5.104 ( -0.615 -1.209 -0.854) 1.603 ======================= Grid point 25 (13/20) ======================= q-point: ( 0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 9.625 5.736 3.726) 11.808 0.498 ( 6.247 7.828 5.345) 11.353 0.576 ( 3.836 1.256 -4.339) 5.926 0.641 ( -4.237 4.278 1.411) 6.184 0.680 ( 2.859 6.130 -5.017) 8.421 0.722 ( -8.608 -0.529 -3.213) 9.203 0.750 ( -0.791 3.431 0.675) 3.585 0.786 ( -5.348 4.394 1.610) 7.107 0.830 ( 2.546 3.569 0.246) 4.391 0.883 ( 2.918 0.902 1.693) 3.492 0.960 ( -1.432 0.734 0.605) 1.719 0.981 ( -2.959 -0.511 2.676) 4.022 0.999 ( -0.725 0.335 -1.804) 1.973 1.048 ( -0.893 1.497 0.379) 1.783 1.069 ( 2.574 0.209 1.422) 2.948 1.087 ( 0.935 -1.164 0.892) 1.740 1.124 ( 2.517 2.665 -1.975) 4.163 1.143 ( 2.083 -1.163 0.037) 2.386 1.176 ( 1.902 0.019 -0.848) 2.083 1.192 ( -0.019 -1.313 0.776) 1.525 1.220 ( 2.795 -0.398 -0.521) 2.871 1.244 ( -0.670 1.354 0.137) 1.517 1.274 ( 0.258 1.539 0.926) 1.815 1.316 ( 1.586 0.453 -0.434) 1.705 1.332 ( 2.660 -2.577 -0.042) 3.704 1.337 ( -1.093 -0.337 0.002) 1.144 1.363 ( 3.629 1.247 -0.927) 3.947 1.388 ( 2.740 0.742 1.278) 3.113 1.393 ( 0.455 -1.107 -0.403) 1.263 1.416 ( -2.321 1.865 -0.220) 2.985 1.438 ( -0.199 -0.118 0.977) 1.004 1.452 ( 0.293 -1.710 -1.555) 2.330 1.460 ( 1.025 1.142 -0.805) 1.733 1.516 ( -3.230 -0.941 0.249) 3.374 1.535 ( -1.518 -2.399 1.573) 3.246 1.552 ( -3.371 -1.099 1.508) 3.853 1.567 ( -1.846 1.081 -1.398) 2.555 1.574 ( -0.495 -0.280 0.976) 1.130 1.590 ( 0.178 -2.888 -1.071) 3.085 1.636 ( -1.886 -0.879 -0.549) 2.152 1.640 ( -0.639 -1.071 -0.060) 1.248 1.649 ( 0.767 -1.058 -0.571) 1.426 1.661 ( 0.669 -1.309 0.373) 1.516 1.675 ( -0.462 0.415 -0.834) 1.040 1.689 ( 0.498 -0.772 1.411) 1.684 1.703 ( -1.030 -0.044 -0.723) 1.259 1.720 ( 1.732 -3.016 -1.420) 3.757 1.748 ( -0.208 -2.438 1.007) 2.646 1.759 ( 0.013 -2.048 -1.111) 2.330 1.769 ( 0.994 -2.149 1.253) 2.679 1.784 ( -0.620 -0.825 -1.468) 1.795 1.802 ( -1.218 -0.801 1.159) 1.862 1.818 ( -2.020 1.243 -1.092) 2.611 1.833 ( -1.790 -0.712 -2.662) 3.286 1.837 ( -1.374 -0.350 -0.377) 1.467 1.863 ( 0.282 1.119 -1.173) 1.646 1.900 ( 0.356 -0.612 1.983) 2.105 1.909 ( -0.280 -0.011 -0.326) 0.430 1.914 ( 1.538 -0.693 1.849) 2.503 1.920 ( -0.264 0.394 0.378) 0.607 1.945 ( 2.164 -0.769 1.135) 2.562 1.964 ( 0.385 1.513 -0.197) 1.574 1.982 ( -0.851 0.206 -1.351) 1.610 2.000 ( -0.710 -1.123 1.848) 2.276 2.023 ( -3.488 -2.292 -0.345) 4.188 2.033 ( -0.174 0.304 -0.046) 0.354 2.041 ( -1.309 -2.560 0.535) 2.925 2.068 ( 0.326 -0.115 -0.565) 0.662 2.082 ( -2.070 -2.007 -1.955) 3.484 2.091 ( 0.146 -1.819 -1.947) 2.668 2.116 ( -1.980 0.566 -0.865) 2.233 2.128 ( -2.855 -1.667 -1.245) 3.533 2.159 ( -0.247 0.024 -1.030) 1.059 2.169 ( 1.697 1.338 0.781) 2.298 2.187 ( -0.942 -1.274 0.007) 1.585 2.211 ( -0.785 -1.075 1.914) 2.331 2.226 ( -0.564 -1.623 -1.131) 2.057 2.240 ( -1.442 1.648 1.306) 2.549 2.252 ( -2.114 -1.129 3.793) 4.487 2.279 ( 1.162 -0.465 0.380) 1.308 2.304 ( -0.872 -1.169 0.216) 1.474 2.330 ( -0.190 1.747 -0.994) 2.019 2.356 ( 2.263 1.207 2.384) 3.501 2.388 ( -0.857 1.257 0.082) 1.524 2.416 ( -0.602 -0.219 -1.338) 1.484 2.422 ( 0.819 0.111 -2.234) 2.382 2.474 ( 0.339 0.514 -0.047) 0.618 2.495 ( 0.085 1.698 -0.556) 1.788 2.547 ( 0.246 -0.803 -0.064) 0.843 2.567 ( 0.427 -1.426 0.813) 1.696 2.588 ( -0.632 0.284 1.133) 1.328 2.603 ( 1.511 -0.185 -0.540) 1.615 2.627 ( 0.501 0.568 0.854) 1.142 2.657 ( 1.542 0.522 -0.161) 1.636 2.674 ( -0.036 0.414 3.678) 3.701 2.703 ( 4.368 0.569 -0.106) 4.406 2.761 ( 2.862 1.358 -0.343) 3.187 2.805 ( -1.298 0.158 -0.263) 1.334 2.829 ( -1.542 0.419 -0.130) 1.603 2.846 ( -0.151 -0.677 -0.896) 1.133 3.097 ( 1.616 0.405 -0.042) 1.666 3.110 ( -0.638 0.704 0.313) 1.000 3.167 ( -0.637 0.711 -0.262) 0.989 3.181 ( -2.175 0.770 0.147) 2.312 3.255 ( 1.771 -0.014 -1.327) 2.213 3.270 ( -1.578 -1.000 0.868) 2.060 3.350 ( 2.119 -2.090 -0.779) 3.077 3.356 ( 1.986 -2.076 0.836) 2.992 3.411 ( -1.144 -0.934 -0.412) 1.533 3.417 ( -0.970 -1.468 0.582) 1.854 3.457 ( 0.989 -2.105 -0.334) 2.349 3.466 ( -0.634 -2.329 0.235) 2.425 3.501 ( 1.023 0.072 0.336) 1.079 3.514 ( 1.124 0.417 -0.481) 1.292 3.724 ( -1.281 -2.646 0.347) 2.961 3.747 ( -1.842 -2.636 -0.373) 3.238 3.869 ( 0.181 -0.174 0.001) 0.252 3.877 ( -0.123 -0.478 -0.269) 0.562 3.893 ( 0.569 -0.197 0.157) 0.622 3.897 ( 0.380 -0.177 -0.056) 0.423 4.019 ( -0.171 0.219 0.494) 0.567 4.031 ( -0.205 0.028 -0.441) 0.487 4.083 ( -0.021 0.048 0.396) 0.400 4.089 ( 0.005 0.110 -0.324) 0.342 4.152 ( 1.880 1.532 0.393) 2.457 4.169 ( 2.025 1.472 -0.240) 2.514 4.211 ( -1.734 0.768 0.305) 1.921 4.221 ( -1.498 0.893 -0.364) 1.781 4.263 ( 1.379 -0.621 0.107) 1.516 4.275 ( 1.513 -0.766 -0.199) 1.708 4.296 ( -0.913 0.015 -0.266) 0.951 4.302 ( -1.063 0.088 0.236) 1.092 4.349 ( 0.814 -0.202 0.151) 0.852 4.363 ( 0.406 -0.199 0.599) 0.751 4.384 ( -0.683 0.043 -0.542) 0.873 4.396 ( -1.963 0.451 0.078) 2.015 4.519 ( 0.473 0.870 0.131) 0.999 4.524 ( 0.517 1.021 -0.153) 1.155 4.553 ( 1.156 0.235 0.689) 1.366 4.577 ( 0.537 -1.156 -0.435) 1.347 4.580 ( 0.043 -1.341 0.268) 1.369 4.588 ( 0.281 -1.203 -0.269) 1.264 4.595 ( -0.271 0.388 -0.196) 0.512 4.598 ( -0.024 -0.359 -0.442) 0.570 4.635 ( 0.224 1.095 0.113) 1.123 4.639 ( 0.309 1.209 -0.216) 1.266 4.687 ( 0.609 1.580 0.049) 1.694 4.693 ( 0.564 1.122 0.406) 1.320 4.700 ( 0.526 1.906 -0.352) 2.009 4.713 ( 0.115 0.858 -0.400) 0.954 4.770 ( -0.319 -0.171 0.281) 0.458 4.774 ( 0.073 -0.489 -0.184) 0.527 4.786 ( 0.240 -0.930 -0.000) 0.960 4.791 ( -0.172 -0.564 -0.082) 0.596 4.810 ( 0.239 0.125 0.025) 0.271 4.817 ( 0.163 0.577 -0.450) 0.750 4.835 ( -0.241 0.273 0.250) 0.442 4.845 ( 0.121 0.147 -0.435) 0.475 4.859 ( 1.575 0.158 0.531) 1.670 4.881 ( 0.572 0.328 -0.529) 0.845 4.934 ( 0.017 -0.580 0.150) 0.599 4.944 ( -0.411 -0.443 -0.299) 0.674 5.006 ( -1.151 -1.402 1.152) 2.149 5.026 ( -1.200 -1.083 -0.530) 1.701 5.050 ( 0.167 0.009 0.672) 0.693 5.064 ( -0.381 0.574 0.080) 0.694 5.085 ( -0.132 -0.333 -0.634) 0.728 5.095 ( -0.383 -0.458 -0.470) 0.760 ======================= Grid point 26 (14/20) ======================= q-point: (-0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -9.602 4.235 3.828) 11.170 0.493 ( -8.308 6.092 3.643) 10.927 0.599 ( -5.370 5.693 -2.787) 8.308 0.643 ( 3.689 4.312 -0.325) 5.684 0.691 ( -0.267 2.556 -4.427) 5.119 0.715 ( 4.688 2.340 -2.272) 5.711 0.723 ( 11.267 2.760 0.942) 11.639 0.808 ( 5.405 4.938 -1.380) 7.450 0.827 ( -6.878 4.095 3.378) 8.688 0.891 ( -3.214 -1.214 0.676) 3.502 0.960 ( 4.745 0.010 1.503) 4.977 0.993 ( 0.648 1.653 -0.117) 1.780 0.996 ( -1.999 0.547 -0.550) 2.144 1.036 ( 1.920 -0.137 1.431) 2.399 1.073 ( -0.385 1.518 -0.664) 1.701 1.087 ( -2.944 -0.182 1.481) 3.301 1.120 ( -0.519 0.702 -2.076) 2.252 1.141 ( -1.951 -1.807 0.126) 2.662 1.183 ( 0.376 0.168 0.645) 0.765 1.216 ( -2.769 -0.168 -0.313) 2.792 1.234 ( -3.143 0.979 -2.637) 4.218 1.251 ( -0.988 -1.717 2.132) 2.910 1.270 ( 1.073 1.112 -2.277) 2.752 1.298 ( -1.639 0.505 -0.248) 1.733 1.313 ( -0.932 -1.339 1.425) 2.166 1.320 ( -3.404 0.636 1.828) 3.916 1.332 ( -1.897 0.746 2.788) 3.454 1.385 ( -0.555 -1.238 -1.476) 2.005 1.409 ( -0.670 -1.083 -0.717) 1.461 1.422 ( -0.059 2.261 -0.805) 2.401 1.444 ( -0.146 0.539 1.596) 1.691 1.461 ( 0.490 0.006 -1.463) 1.543 1.469 ( 0.026 0.003 -1.341) 1.341 1.511 ( 3.588 1.172 0.417) 3.797 1.524 ( 0.471 -2.435 2.094) 3.246 1.542 ( 0.192 -0.380 -0.366) 0.561 1.566 ( 2.725 0.516 0.464) 2.812 1.582 ( 0.644 -1.112 1.444) 1.933 1.601 ( 1.988 -2.131 0.881) 3.044 1.617 ( -0.561 -1.491 -0.741) 1.757 1.637 ( -1.199 0.510 -0.978) 1.629 1.641 ( 2.327 -3.099 -0.284) 3.886 1.659 ( -0.017 -0.959 -1.002) 1.387 1.681 ( 0.283 0.215 -1.089) 1.145 1.700 ( 1.066 -2.104 1.134) 2.617 1.709 ( -1.194 0.502 0.517) 1.395 1.718 ( 0.327 -2.637 -0.418) 2.690 1.728 ( -0.471 -0.861 0.791) 1.261 1.761 ( -1.478 -1.832 0.200) 2.362 1.768 ( -0.382 -1.892 -0.635) 2.032 1.776 ( 0.643 -1.250 0.791) 1.613 1.783 ( 2.048 -1.096 -2.017) 3.076 1.826 ( -0.185 -0.766 -0.275) 0.835 1.828 ( 1.199 -0.712 -0.722) 1.570 1.838 ( 0.941 0.645 0.080) 1.144 1.878 ( 1.229 -0.840 -1.308) 1.982 1.892 ( -0.009 -0.708 1.611) 1.760 1.913 ( -1.068 -0.061 0.158) 1.081 1.919 ( -1.446 -1.497 -0.143) 2.086 1.949 ( 0.525 1.586 -0.416) 1.722 1.950 ( -1.070 -1.425 0.542) 1.863 1.976 ( 1.238 0.943 -2.943) 3.330 1.981 ( -0.523 -2.078 0.129) 2.146 1.999 ( 2.596 -0.723 2.866) 3.934 2.012 ( 2.334 0.272 1.663) 2.879 2.029 ( -0.907 -0.984 0.965) 1.650 2.039 ( 1.440 -0.463 -0.773) 1.699 2.049 ( 0.279 -0.128 -2.341) 2.361 2.076 ( -0.928 -2.607 -0.633) 2.838 2.090 ( 2.324 -0.104 -0.838) 2.472 2.115 ( -0.342 0.324 0.832) 0.956 2.121 ( 1.918 0.702 -1.287) 2.414 2.147 ( 1.066 0.480 -1.593) 1.976 2.183 ( 0.840 -2.416 0.154) 2.563 2.191 ( 2.869 0.585 0.398) 2.955 2.217 ( -0.833 -0.450 -0.817) 1.251 2.236 ( 0.737 -0.432 0.624) 1.058 2.250 ( 1.028 0.445 0.555) 1.250 2.281 ( 2.225 -0.685 -0.762) 2.449 2.293 ( 0.189 -1.712 -0.141) 1.728 2.310 ( 2.608 -1.810 1.513) 3.517 2.336 ( -0.271 1.990 1.595) 2.565 2.362 ( 2.419 -0.045 -3.176) 3.992 2.389 ( 0.343 -0.207 1.302) 1.362 2.419 ( -2.220 1.606 -1.147) 2.970 2.438 ( 1.664 -1.099 -3.189) 3.762 2.461 ( 0.144 1.437 -1.157) 1.851 2.478 ( -4.111 0.819 2.207) 4.737 2.532 ( 2.615 0.293 0.200) 2.639 2.543 ( -4.951 -1.437 3.003) 5.966 2.561 ( -0.767 1.364 2.692) 3.114 2.606 ( -4.402 1.572 2.214) 5.172 2.621 ( 1.181 -1.275 -0.058) 1.738 2.635 ( -1.857 0.520 0.241) 1.944 2.690 ( -0.094 0.513 1.944) 2.013 2.726 ( -2.979 0.645 -1.061) 3.227 2.780 ( -0.132 0.447 -1.647) 1.712 2.808 ( 0.199 0.690 0.512) 0.882 2.817 ( -0.235 -0.305 0.287) 0.480 2.826 ( 0.671 -0.152 -0.021) 0.689 3.108 ( 0.530 0.553 -0.745) 1.069 3.120 ( -0.743 0.586 -0.250) 0.978 3.167 ( 0.813 1.016 -0.261) 1.328 3.196 ( 2.492 0.518 -1.420) 2.914 3.221 ( -1.450 -0.254 1.826) 2.346 3.276 ( 0.330 -0.727 0.048) 0.799 3.340 ( -2.011 -2.415 0.205) 3.149 3.368 ( -1.905 -1.663 -0.278) 2.544 3.403 ( 1.003 -0.731 0.190) 1.255 3.429 ( 1.180 -1.607 -0.316) 2.019 3.450 ( -0.175 -2.448 0.241) 2.466 3.469 ( -0.205 -2.115 -0.071) 2.126 3.502 ( -1.298 -0.150 0.310) 1.343 3.513 ( -0.915 0.575 -0.518) 1.198 3.736 ( 1.558 -2.659 0.053) 3.082 3.737 ( 1.690 -2.651 -0.188) 3.150 3.872 ( -0.233 -0.017 -0.288) 0.371 3.873 ( 0.148 -0.427 0.082) 0.459 3.892 ( -0.667 0.066 0.143) 0.685 3.897 ( -0.390 -0.535 0.021) 0.662 4.020 ( 0.245 0.241 0.535) 0.636 4.029 ( 0.126 0.024 -0.478) 0.495 4.082 ( -0.038 0.053 0.337) 0.343 4.090 ( 0.094 0.050 -0.303) 0.321 4.159 ( -1.956 1.697 0.650) 2.670 4.161 ( -1.946 1.335 -0.487) 2.409 4.209 ( 1.725 1.098 0.333) 2.072 4.222 ( 1.367 0.482 -0.311) 1.482 4.268 ( -1.324 -0.857 -0.366) 1.619 4.269 ( -1.440 -0.304 0.306) 1.503 4.294 ( 0.972 -0.106 -0.067) 0.980 4.306 ( 1.083 0.166 -0.100) 1.100 4.348 ( -0.852 -0.472 0.188) 0.992 4.362 ( -1.061 -0.185 0.744) 1.309 4.377 ( 1.472 0.399 -0.220) 1.541 4.405 ( 1.823 0.226 -0.408) 1.882 4.520 ( -0.435 0.915 0.179) 1.029 4.522 ( -0.538 0.990 -0.191) 1.143 4.559 ( -1.180 0.081 0.932) 1.506 4.571 ( -0.649 -1.155 -0.738) 1.516 4.579 ( -0.057 -1.189 0.238) 1.214 4.585 ( -0.198 -0.497 -0.101) 0.544 4.596 ( 0.180 -0.128 -0.223) 0.314 4.600 ( 0.106 -0.629 -0.504) 0.813 4.635 ( -0.154 0.971 0.060) 0.985 4.640 ( -0.182 1.309 -0.194) 1.336 4.688 ( -0.565 1.003 0.014) 1.152 4.694 ( -0.780 2.833 0.181) 2.944 4.702 ( -0.468 0.129 -0.460) 0.669 4.706 ( -0.277 1.669 0.096) 1.694 4.770 ( 0.209 -0.296 0.215) 0.421 4.776 ( -0.055 -0.613 -0.135) 0.630 4.788 ( 0.020 -0.902 -0.066) 0.905 4.791 ( 0.108 -0.396 -0.158) 0.440 4.810 ( -0.181 0.256 0.095) 0.328 4.813 ( -0.491 0.383 -0.344) 0.712 4.835 ( 0.055 0.325 0.234) 0.404 4.841 ( -0.010 0.371 -0.077) 0.379 4.865 ( -1.103 0.115 0.414) 1.183 4.875 ( -0.898 0.553 -0.475) 1.156 4.938 ( 0.126 -0.702 0.298) 0.773 4.941 ( 0.200 -0.425 -0.476) 0.668 5.003 ( 0.981 -1.500 0.943) 2.026 5.034 ( 1.883 -1.199 -0.754) 2.356 5.050 ( -0.122 0.191 0.450) 0.504 5.067 ( -0.348 0.114 1.161) 1.217 5.075 ( 0.413 -0.144 -1.156) 1.236 5.103 ( 0.726 -0.674 -0.857) 1.310 ======================= Grid point 27 (15/20) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 1.428 9.155 5.548) 10.800 0.575 ( 0.913 8.839 5.237) 10.314 0.630 ( -2.297 7.666 -4.878) 9.372 0.694 ( 0.042 3.901 -2.355) 4.557 0.753 ( -1.800 0.996 1.570) 2.588 0.799 ( -0.460 3.775 0.409) 3.824 0.872 ( 0.440 5.986 1.174) 6.116 0.917 ( 1.271 2.879 -1.483) 3.479 0.934 ( 0.338 -2.243 2.269) 3.208 0.970 ( -0.098 -0.101 0.783) 0.796 0.986 ( -0.299 0.491 -1.756) 1.847 1.003 ( -2.919 1.411 1.470) 3.560 1.023 ( 3.382 -0.414 -1.146) 3.595 1.034 ( -1.680 1.322 -1.528) 2.628 1.041 ( 2.003 -1.610 0.565) 2.631 1.078 ( 0.061 0.375 -0.996) 1.065 1.098 ( 2.641 0.900 0.414) 2.820 1.112 ( -3.028 2.879 -1.792) 4.547 1.137 ( -2.045 0.835 0.157) 2.215 1.167 ( -0.663 0.943 -2.027) 2.332 1.215 ( -0.505 0.411 0.460) 0.797 1.236 ( 2.508 1.103 -0.640) 2.814 1.242 ( 0.603 -1.342 0.621) 1.597 1.272 ( 1.195 -0.021 -0.157) 1.205 1.305 ( -1.917 2.045 0.663) 2.880 1.331 ( 0.105 0.049 -1.818) 1.822 1.360 ( 1.843 0.969 3.017) 3.666 1.371 ( 0.309 0.311 1.098) 1.182 1.389 ( -0.047 0.654 0.716) 0.971 1.411 ( -0.403 -0.278 1.952) 2.012 1.420 ( -1.532 0.138 -2.464) 2.905 1.466 ( -0.449 -1.934 -0.869) 2.167 1.480 ( 0.632 0.214 2.204) 2.303 1.499 ( 0.502 -2.861 -0.170) 2.909 1.515 ( -0.861 -0.775 -1.040) 1.557 1.534 ( 1.728 -1.983 -2.062) 3.342 1.548 ( -0.150 -1.442 -0.489) 1.530 1.569 ( 1.180 0.186 -0.057) 1.196 1.584 ( -0.018 -3.115 0.290) 3.128 1.603 ( -0.686 -0.761 1.105) 1.507 1.608 ( -1.597 -0.763 0.451) 1.827 1.624 ( -0.263 -2.302 0.268) 2.333 1.640 ( 0.145 -3.354 -1.168) 3.555 1.643 ( 0.115 -1.116 -0.748) 1.348 1.671 ( 0.131 -0.591 -0.612) 0.861 1.683 ( -0.176 0.367 -1.681) 1.729 1.699 ( -0.819 0.139 -1.577) 1.783 1.708 ( 1.359 -1.890 -0.763) 2.450 1.748 ( -1.042 -0.541 0.745) 1.390 1.763 ( 2.139 -0.512 -1.315) 2.563 1.769 ( 0.010 0.236 2.734) 2.744 1.806 ( 0.065 -0.443 0.988) 1.085 1.818 ( -2.079 0.413 -0.931) 2.315 1.836 ( 1.508 -1.315 -0.926) 2.204 1.849 ( 0.293 -2.070 1.011) 2.323 1.868 ( 2.258 1.103 0.858) 2.655 1.890 ( -1.923 -0.499 -0.748) 2.123 1.892 ( 1.227 0.496 -1.230) 1.807 1.927 ( -1.594 -0.591 0.016) 1.700 1.941 ( -1.307 -2.485 0.961) 2.967 1.946 ( -0.829 -0.561 -0.854) 1.316 1.950 ( 0.714 -2.877 -0.741) 3.056 1.974 ( 2.606 -2.360 0.185) 3.521 1.985 ( -1.651 -2.186 -0.589) 2.802 2.006 ( -1.189 1.277 0.493) 1.813 2.018 ( 1.536 0.957 -0.749) 1.958 2.040 ( 1.274 0.112 2.278) 2.612 2.055 ( -1.288 0.601 1.838) 2.323 2.092 ( 0.668 -0.373 -0.743) 1.066 2.098 ( 0.017 -1.144 0.221) 1.165 2.117 ( 0.303 -0.697 -1.534) 1.712 2.123 ( 0.387 -1.128 -0.864) 1.473 2.168 ( -0.657 -0.828 1.148) 1.560 2.186 ( 0.316 0.168 0.269) 0.448 2.201 ( -0.558 -1.375 0.748) 1.662 2.209 ( -1.437 -1.410 0.371) 2.047 2.226 ( 1.619 -2.766 0.144) 3.209 2.253 ( -1.068 -1.783 -1.542) 2.588 2.306 ( -0.041 -0.598 3.685) 3.734 2.312 ( -0.039 -0.243 1.843) 1.859 2.335 ( -4.695 2.410 0.898) 5.354 2.352 ( 2.618 1.415 1.751) 3.453 2.368 ( -3.074 -1.233 1.600) 3.678 2.397 ( -1.115 1.461 -0.962) 2.074 2.425 ( 2.024 0.660 -2.077) 2.974 2.435 ( 0.151 0.710 2.014) 2.141 2.446 ( -0.022 1.588 -1.436) 2.141 2.469 ( 1.221 1.242 -1.124) 2.073 2.493 ( -0.675 0.254 0.718) 1.017 2.535 ( 1.564 0.338 -2.199) 2.720 2.563 ( -1.860 -0.127 -0.332) 1.893 2.587 ( 3.956 0.068 -2.808) 4.852 2.607 ( 0.716 0.234 0.040) 0.755 2.633 ( 1.351 0.162 -1.649) 2.137 2.669 ( -1.042 -0.167 0.454) 1.149 2.684 ( -1.327 -0.165 -0.802) 1.559 2.783 ( -1.334 0.844 1.799) 2.394 2.813 ( 0.776 -0.052 -0.538) 0.946 2.840 ( 1.209 0.723 0.587) 1.526 2.844 ( -0.210 0.321 0.335) 0.509 3.103 ( -1.167 1.511 2.528) 3.168 3.135 ( 0.305 1.378 -0.422) 1.473 3.195 ( -0.735 0.360 -0.021) 0.819 3.201 ( 1.577 -0.824 -0.444) 1.834 3.231 ( -0.498 -1.223 0.085) 1.324 3.240 ( -0.009 -1.573 -0.566) 1.672 3.294 ( 0.316 -0.006 0.949) 1.001 3.320 ( -0.581 0.384 -1.454) 1.612 3.372 ( -0.512 -3.946 1.030) 4.110 3.389 ( 0.224 -4.040 -0.369) 4.063 3.396 ( -0.015 -2.191 0.865) 2.355 3.418 ( 0.544 -1.592 -1.053) 1.985 3.505 ( -0.177 1.681 0.657) 1.814 3.519 ( 0.053 1.805 -0.686) 1.932 3.701 ( -0.553 -3.559 0.576) 3.648 3.715 ( 0.476 -3.586 -0.709) 3.687 3.870 ( -0.051 0.018 -0.046) 0.070 3.871 ( -0.181 -0.094 -0.168) 0.265 3.879 ( 0.061 -0.005 0.212) 0.221 3.882 ( 0.215 -0.031 0.002) 0.218 4.029 ( -0.040 0.508 0.331) 0.607 4.036 ( 0.031 0.318 -0.279) 0.424 4.075 ( 0.060 -0.568 0.368) 0.680 4.083 ( -0.061 -0.724 -0.327) 0.796 4.156 ( -0.166 0.271 0.217) 0.385 4.160 ( 0.168 0.172 -0.185) 0.303 4.210 ( -0.077 -1.924 0.357) 1.958 4.217 ( 0.066 -2.074 -0.341) 2.103 4.260 ( 0.272 2.843 0.427) 2.888 4.269 ( -0.273 2.790 -0.477) 2.844 4.317 ( 0.373 0.425 0.222) 0.608 4.323 ( -0.474 0.242 -0.315) 0.618 4.339 ( -0.545 -0.319 0.264) 0.685 4.342 ( 0.748 0.228 0.022) 0.783 4.412 ( -0.199 -1.078 0.608) 1.254 4.425 ( 0.122 -1.701 -0.617) 1.814 4.533 ( -0.365 1.622 0.237) 1.680 4.537 ( 0.486 1.439 -0.184) 1.529 4.548 ( -0.115 0.265 0.597) 0.663 4.558 ( -0.067 0.178 -0.354) 0.402 4.585 ( 0.021 0.640 0.183) 0.666 4.591 ( 0.207 0.381 0.139) 0.455 4.596 ( -0.117 0.382 -0.272) 0.483 4.602 ( 0.019 1.017 -0.570) 1.166 4.645 ( -0.113 0.523 0.091) 0.543 4.647 ( 0.026 0.473 -0.091) 0.482 4.703 ( 0.171 0.903 0.254) 0.954 4.708 ( -0.157 0.921 -0.195) 0.955 4.725 ( -0.225 0.306 0.371) 0.531 4.732 ( 0.182 -0.289 -0.186) 0.389 4.738 ( 0.002 -0.570 0.193) 0.602 4.744 ( 0.157 0.706 -0.383) 0.818 4.797 ( 0.013 -0.597 0.234) 0.642 4.801 ( -0.655 -0.404 -0.064) 0.772 4.804 ( 0.527 0.308 0.239) 0.655 4.811 ( 0.029 0.794 -0.361) 0.873 4.851 ( 0.062 0.580 0.240) 0.631 4.856 ( 0.360 0.375 0.287) 0.594 4.857 ( -0.556 0.602 -0.085) 0.824 4.868 ( 0.103 -0.125 -0.541) 0.564 4.930 ( -0.069 -0.233 0.519) 0.574 4.943 ( 0.172 -0.157 -0.685) 0.724 4.978 ( 0.037 -2.584 1.110) 2.812 5.001 ( -0.142 -2.878 -1.080) 3.077 5.063 ( -0.230 0.815 0.760) 1.138 5.074 ( 0.405 0.424 0.833) 1.019 5.084 ( 0.061 0.343 -0.892) 0.958 5.094 ( -0.236 0.003 -0.740) 0.777 ======================= Grid point 28 (16/20) ======================= q-point: ( 0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 6.834 7.154 2.135) 10.121 0.621 ( 2.099 6.178 -4.760) 8.076 0.664 ( 1.419 7.130 1.926) 7.521 0.721 ( -4.551 1.555 0.980) 4.908 0.761 ( 3.817 5.523 2.498) 7.163 0.783 ( 3.307 3.916 -0.481) 5.148 0.834 ( -2.652 5.573 0.138) 6.173 0.900 ( -4.114 5.462 0.891) 6.896 0.909 ( -2.423 5.764 -2.337) 6.675 0.935 ( 2.604 0.643 -1.684) 3.167 0.947 ( 0.067 -1.451 0.585) 1.566 0.965 ( -3.838 0.710 0.885) 4.003 1.010 ( -1.451 1.126 -1.236) 2.214 1.052 ( 0.782 -0.609 -1.257) 1.601 1.059 ( 1.455 -1.486 1.001) 2.308 1.072 ( -0.643 -0.140 1.162) 1.335 1.118 ( 1.854 -1.112 -0.584) 2.239 1.124 ( -1.373 -1.598 -0.236) 2.120 1.162 ( -2.140 0.143 0.168) 2.151 1.176 ( -0.816 -3.247 -1.000) 3.494 1.219 ( 6.134 1.465 0.715) 6.347 1.258 ( 0.872 0.022 -0.311) 0.926 1.280 ( 0.040 -1.992 -1.804) 2.688 1.306 ( 1.056 0.916 1.105) 1.782 1.324 ( 2.334 1.536 0.037) 2.794 1.362 ( -0.384 -0.279 -0.590) 0.757 1.376 ( 2.060 -0.037 0.686) 2.172 1.389 ( 1.478 -0.600 1.514) 2.199 1.398 ( 2.595 0.818 2.827) 3.924 1.428 ( 2.804 1.602 -0.241) 3.238 1.439 ( 2.970 -0.652 0.790) 3.141 1.458 ( -0.533 0.204 -0.127) 0.584 1.482 ( 0.028 0.654 0.981) 1.179 1.499 ( -4.042 1.457 0.943) 4.399 1.523 ( 2.117 -0.248 2.064) 2.967 1.535 ( -3.640 0.992 -0.069) 3.773 1.551 ( -0.785 -0.597 -0.438) 1.079 1.562 ( 2.231 -2.425 -0.812) 3.393 1.585 ( -0.373 -1.124 2.150) 2.454 1.589 ( -0.238 -3.578 -1.208) 3.784 1.606 ( -0.859 0.770 -3.231) 3.431 1.614 ( 0.326 -2.755 0.834) 2.896 1.619 ( -0.854 -2.553 -1.109) 2.911 1.635 ( -0.818 -3.090 -0.808) 3.297 1.670 ( 0.505 -0.939 1.057) 1.501 1.687 ( 0.235 -1.218 -0.421) 1.310 1.701 ( -1.763 -1.267 -1.813) 2.829 1.714 ( 0.375 -0.149 -0.284) 0.494 1.732 ( 0.372 -0.678 -1.256) 1.475 1.768 ( -2.433 1.552 -0.020) 2.886 1.774 ( -1.239 -1.547 0.546) 2.056 1.797 ( -0.280 1.219 -0.402) 1.314 1.817 ( -0.690 -0.618 -0.018) 0.927 1.825 ( -0.188 -0.274 -1.589) 1.624 1.843 ( -0.883 0.994 -0.600) 1.459 1.877 ( 2.417 -0.997 1.494) 3.012 1.883 ( -0.731 -1.090 0.490) 1.401 1.892 ( -0.905 -0.876 1.606) 2.041 1.904 ( -1.348 -2.590 -0.229) 2.929 1.913 ( -1.912 0.280 -0.016) 1.932 1.930 ( -0.345 -0.186 0.224) 0.451 1.947 ( 2.194 -1.144 -0.817) 2.606 1.964 ( 1.908 -1.929 -3.445) 4.385 1.972 ( -0.351 -1.232 -1.187) 1.746 1.995 ( -1.794 -0.130 0.663) 1.917 2.007 ( -1.962 -1.009 0.852) 2.366 2.027 ( -1.355 -0.073 -0.809) 1.579 2.060 ( -2.252 -0.342 0.052) 2.279 2.083 ( -1.544 0.843 0.587) 1.854 2.101 ( 0.561 2.042 0.534) 2.184 2.105 ( -1.960 0.094 -0.419) 2.006 2.130 ( 0.025 -1.373 -0.998) 1.698 2.144 ( 0.123 -1.959 2.172) 2.928 2.146 ( -0.816 -0.146 -1.764) 1.949 2.171 ( -0.768 -1.670 1.528) 2.390 2.194 ( 2.561 0.315 -1.393) 2.932 2.204 ( -2.319 -1.304 0.044) 2.661 2.233 ( -1.219 -0.281 2.636) 2.917 2.270 ( -0.244 0.716 -0.199) 0.782 2.280 ( -1.435 0.482 1.808) 2.358 2.295 ( -0.501 0.268 0.206) 0.605 2.341 ( 0.699 -1.153 -0.077) 1.351 2.361 ( 0.638 -0.971 -1.105) 1.603 2.382 ( -0.493 -1.929 0.030) 1.991 2.396 ( -2.170 -0.482 0.275) 2.240 2.441 ( -0.323 0.376 -3.085) 3.125 2.474 ( 1.016 -0.436 0.389) 1.172 2.509 ( -0.236 -3.133 0.594) 3.198 2.526 ( 1.316 1.036 -0.715) 1.821 2.549 ( -1.170 1.641 0.274) 2.034 2.585 ( 2.420 -0.281 0.534) 2.494 2.622 ( 0.376 1.105 -0.514) 1.275 2.650 ( 1.042 1.285 1.062) 1.965 2.671 ( 2.569 0.890 -0.279) 2.733 2.687 ( 0.517 0.953 3.316) 3.489 2.715 ( 2.935 0.409 0.276) 2.976 2.791 ( 2.638 1.590 -0.616) 3.141 2.810 ( -1.732 0.378 -0.157) 1.780 2.834 ( 0.309 -0.346 -0.771) 0.899 2.838 ( -1.514 0.279 -0.217) 1.554 3.111 ( 1.313 1.117 0.383) 1.766 3.133 ( -0.421 1.646 -0.087) 1.701 3.182 ( -0.552 0.648 -0.237) 0.884 3.186 ( -0.967 -0.297 -0.225) 1.036 3.242 ( -0.040 -1.213 0.799) 1.453 3.263 ( 1.004 0.063 -1.048) 1.452 3.313 ( 1.946 -1.287 -0.967) 2.526 3.325 ( 1.044 -0.722 1.046) 1.645 3.376 ( -0.321 -2.714 0.317) 2.751 3.382 ( -0.654 -2.129 0.137) 2.232 3.412 ( 0.392 -3.106 -0.074) 3.132 3.415 ( -0.099 -2.202 -0.198) 2.214 3.504 ( 0.502 0.709 0.719) 1.127 3.526 ( 0.634 1.085 -0.835) 1.509 3.666 ( -1.562 -3.349 0.376) 3.715 3.691 ( -2.081 -3.242 -0.391) 3.872 3.863 ( -0.127 -0.283 0.076) 0.319 3.867 ( -0.028 -0.392 -0.334) 0.515 3.889 ( 0.416 -0.189 0.258) 0.524 3.893 ( 0.313 -0.183 -0.033) 0.364 4.027 ( -0.090 0.685 0.312) 0.758 4.034 ( -0.129 0.379 -0.238) 0.466 4.078 ( 0.048 -0.560 0.310) 0.642 4.082 ( 0.050 -0.718 -0.259) 0.765 4.163 ( 0.569 -0.306 0.260) 0.696 4.172 ( 0.496 -0.721 -0.198) 0.897 4.207 ( 0.009 -1.358 0.351) 1.402 4.218 ( 0.013 -1.589 -0.336) 1.624 4.278 ( 0.914 1.980 0.271) 2.198 4.284 ( 1.057 2.329 -0.332) 2.579 4.313 ( -0.534 0.821 0.425) 1.067 4.317 ( -0.151 0.999 -0.451) 1.106 4.346 ( 1.162 0.021 -0.128) 1.169 4.359 ( 0.694 0.083 0.718) 1.002 4.384 ( -1.544 0.002 -0.334) 1.580 4.402 ( -2.022 0.146 -0.074) 2.028 4.525 ( 0.226 -0.202 0.122) 0.327 4.530 ( 0.003 -0.102 -0.096) 0.140 4.548 ( -0.466 -0.837 0.126) 0.966 4.554 ( -0.922 -0.910 -0.107) 1.300 4.579 ( 0.587 1.267 0.167) 1.406 4.589 ( 0.544 1.372 -0.074) 1.478 4.606 ( -0.178 0.958 0.101) 0.979 4.614 ( -0.148 1.072 -0.300) 1.123 4.657 ( 0.824 1.010 0.040) 1.304 4.662 ( 0.834 0.945 -0.073) 1.263 4.691 ( -0.499 0.022 0.182) 0.531 4.699 ( -0.436 -0.267 -0.130) 0.528 4.734 ( 0.494 0.004 0.230) 0.545 4.741 ( 0.274 -0.853 -0.151) 0.909 4.750 ( 1.044 -0.153 0.186) 1.071 4.760 ( 0.946 0.234 -0.211) 0.997 4.778 ( -0.991 0.134 -0.001) 1.000 4.781 ( -1.179 -0.507 0.056) 1.284 4.812 ( 0.333 0.201 0.284) 0.482 4.825 ( 0.232 0.253 -0.491) 0.599 4.845 ( -0.103 0.661 0.177) 0.692 4.852 ( 0.163 0.584 -0.314) 0.683 4.864 ( 0.464 0.400 0.524) 0.806 4.881 ( 0.340 -0.215 -0.291) 0.497 4.928 ( -0.068 -0.139 0.237) 0.283 4.937 ( -0.503 -0.178 -0.421) 0.680 4.973 ( -0.269 -1.810 1.007) 2.089 4.994 ( -0.361 -1.974 -0.990) 2.237 5.058 ( -0.084 0.732 0.638) 0.974 5.075 ( -0.173 0.623 0.424) 0.773 5.080 ( -0.314 -0.068 -0.490) 0.586 5.090 ( 0.006 0.066 -0.667) 0.670 ======================= Grid point 29 (17/20) ======================= q-point: (-0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -6.595 6.857 1.749) 9.673 0.626 ( -3.536 7.405 -0.592) 8.227 0.683 ( 1.210 3.134 -1.187) 3.563 0.745 ( -3.764 5.003 0.025) 6.261 0.767 ( 4.571 7.039 -1.982) 8.624 0.809 ( 3.601 7.059 4.001) 8.877 0.826 ( -4.347 3.241 -2.072) 5.804 0.888 ( 1.175 2.579 1.489) 3.201 0.901 ( 2.588 5.025 -1.456) 5.837 0.924 ( -1.476 3.014 -1.096) 3.530 0.946 ( 5.230 0.135 1.852) 5.549 0.987 ( -0.490 -0.519 -2.399) 2.503 1.002 ( -0.754 -2.006 0.522) 2.206 1.021 ( 1.548 -0.725 -1.105) 2.036 1.069 ( -1.072 -1.399 1.402) 2.252 1.077 ( -1.829 -0.440 2.014) 2.756 1.095 ( 0.334 -3.062 -0.520) 3.124 1.141 ( 1.151 0.177 -0.962) 1.510 1.159 ( 2.783 -1.042 -0.286) 2.985 1.203 ( 2.179 -0.131 -2.289) 3.163 1.229 ( -4.367 0.256 1.394) 4.591 1.249 ( -4.780 -1.098 -0.631) 4.945 1.277 ( -1.817 -0.713 -1.639) 2.549 1.309 ( -1.584 0.454 1.152) 2.011 1.310 ( 0.482 1.581 0.892) 1.879 1.357 ( 0.220 0.622 -1.696) 1.820 1.361 ( -3.911 3.087 2.009) 5.372 1.389 ( -1.068 -0.371 1.219) 1.663 1.400 ( -2.407 2.063 1.717) 3.605 1.422 ( -2.925 0.134 0.962) 3.082 1.447 ( -0.136 -2.477 0.727) 2.585 1.472 ( -0.307 -0.677 0.361) 0.826 1.487 ( -0.956 0.258 -0.107) 0.996 1.493 ( 0.404 1.140 1.807) 2.174 1.515 ( 0.041 0.066 1.583) 1.585 1.531 ( 2.261 -1.586 -0.323) 2.780 1.552 ( -0.384 -0.998 -0.126) 1.077 1.572 ( 1.072 -0.765 -0.124) 1.322 1.578 ( -0.793 -2.419 -0.124) 2.548 1.586 ( 1.506 0.274 -1.415) 2.085 1.597 ( 0.689 -0.380 0.047) 0.788 1.628 ( -0.078 -3.274 -0.740) 3.357 1.640 ( -0.559 -1.690 -1.995) 2.674 1.646 ( 0.871 -2.377 0.337) 2.554 1.654 ( 1.781 -1.855 -0.102) 2.574 1.666 ( 0.067 -1.354 0.317) 1.392 1.699 ( 0.102 -0.755 -0.741) 1.063 1.726 ( -0.132 -0.708 -0.375) 0.812 1.734 ( 0.574 0.683 -1.713) 1.932 1.744 ( 0.753 0.082 -0.389) 0.852 1.766 ( 0.866 0.514 0.976) 1.402 1.780 ( 0.517 0.914 0.066) 1.052 1.821 ( 0.529 0.127 0.514) 0.748 1.825 ( -0.024 -0.762 0.188) 0.785 1.855 ( -0.279 -1.048 1.945) 2.227 1.865 ( 0.033 -0.512 -0.547) 0.750 1.875 ( -0.046 -0.969 -0.041) 0.971 1.885 ( 1.000 0.439 -0.713) 1.304 1.907 ( 1.428 -1.086 0.315) 1.821 1.920 ( 0.328 -0.210 0.127) 0.409 1.933 ( -0.117 -3.421 0.231) 3.431 1.950 ( 0.542 -0.970 -1.011) 1.502 1.962 ( -0.934 -1.529 -0.841) 1.979 1.987 ( 1.233 -0.171 -1.628) 2.049 1.990 ( 0.076 -1.118 -1.591) 1.946 2.019 ( -0.832 -1.182 -0.387) 1.496 2.034 ( 0.998 0.396 2.022) 2.289 2.049 ( 3.790 0.131 0.980) 3.917 2.073 ( 0.107 1.018 0.453) 1.119 2.088 ( 0.561 -1.005 -0.349) 1.203 2.109 ( -0.536 -1.066 1.134) 1.646 2.125 ( 1.573 0.670 -1.091) 2.028 2.135 ( 0.541 -0.487 -0.298) 0.787 2.164 ( 1.881 -1.765 -1.569) 3.020 2.183 ( 0.992 0.477 -1.780) 2.093 2.219 ( -0.783 -1.678 0.356) 1.885 2.223 ( 0.675 -1.190 0.955) 1.668 2.249 ( 3.664 0.032 -1.333) 3.899 2.257 ( -1.081 0.832 1.427) 1.974 2.294 ( 2.953 -0.160 -0.046) 2.958 2.298 ( 0.703 0.265 1.402) 1.591 2.338 ( -0.415 -1.073 -2.615) 2.857 2.358 ( -0.301 -0.345 2.918) 2.953 2.393 ( 2.035 0.021 -1.866) 2.761 2.408 ( -0.059 -1.381 -1.281) 1.885 2.435 ( 2.305 -0.365 -3.048) 3.839 2.473 ( -1.005 -0.162 0.119) 1.025 2.500 ( -1.305 -2.575 1.976) 3.499 2.511 ( -1.262 1.691 0.650) 2.208 2.535 ( -0.079 0.557 1.680) 1.772 2.587 ( -2.717 0.042 0.354) 2.740 2.600 ( -0.325 0.929 0.732) 1.226 2.648 ( -2.619 1.732 1.551) 3.502 2.649 ( -4.178 1.474 0.697) 4.485 2.706 ( -0.118 0.806 1.184) 1.437 2.735 ( -2.093 0.081 -0.314) 2.118 2.792 ( 0.142 0.810 -0.832) 1.170 2.814 ( -1.036 0.238 -0.856) 1.365 2.821 ( 0.988 -0.134 0.196) 1.017 2.824 ( 0.298 0.431 0.906) 1.046 3.125 ( 0.300 1.202 -0.446) 1.317 3.139 ( -0.409 1.385 -0.428) 1.506 3.181 ( 0.345 0.035 -0.182) 0.391 3.193 ( 1.804 -0.362 -1.049) 2.118 3.229 ( -1.700 0.620 1.842) 2.582 3.261 ( -0.282 -0.920 -0.821) 1.265 3.300 ( -1.781 -1.174 0.187) 2.141 3.340 ( -0.780 -0.750 -0.199) 1.100 3.381 ( 0.958 -1.701 0.058) 1.953 3.385 ( 0.546 -2.879 -0.156) 2.934 3.402 ( 0.072 -2.414 0.482) 2.463 3.415 ( -1.191 -3.244 -0.116) 3.457 3.509 ( -0.377 0.999 0.699) 1.276 3.524 ( -0.637 0.826 -0.937) 1.402 3.679 ( 1.733 -3.297 -0.294) 3.736 3.679 ( 1.989 -3.305 0.189) 3.862 3.864 ( 0.185 -0.362 0.036) 0.408 3.868 ( 0.107 -0.272 -0.442) 0.529 3.888 ( -0.489 -0.327 0.383) 0.702 3.892 ( -0.421 -0.069 0.036) 0.428 4.028 ( 0.118 0.617 0.320) 0.705 4.033 ( 0.107 0.452 -0.253) 0.529 4.077 ( -0.114 -0.568 0.269) 0.639 4.083 ( 0.018 -0.721 -0.222) 0.755 4.166 ( -0.446 -0.482 0.299) 0.721 4.169 ( -0.622 -0.564 -0.231) 0.871 4.210 ( 0.083 -1.421 0.425) 1.486 4.216 ( -0.106 -1.485 -0.402) 1.542 4.275 ( -1.152 2.204 0.251) 2.500 4.288 ( -0.836 2.033 -0.383) 2.232 4.308 ( 0.296 0.995 0.355) 1.097 4.324 ( 0.681 1.017 -0.556) 1.345 4.341 ( -1.064 -0.142 0.337) 1.125 4.359 ( -1.297 0.092 0.560) 1.415 4.387 ( 2.020 0.546 -0.435) 2.137 4.401 ( 1.754 -0.387 -0.021) 1.797 4.526 ( -0.165 -0.312 0.104) 0.368 4.529 ( -0.102 -0.029 -0.090) 0.139 4.551 ( 0.650 -0.830 0.147) 1.064 4.552 ( 0.806 -0.879 -0.141) 1.201 4.579 ( -0.700 1.288 0.182) 1.477 4.588 ( -0.406 1.312 -0.068) 1.375 4.608 ( 0.126 1.057 0.147) 1.075 4.612 ( 0.077 1.009 -0.319) 1.061 4.655 ( -0.864 0.974 0.093) 1.305 4.664 ( -0.659 0.988 -0.152) 1.198 4.691 ( 0.323 -0.158 0.182) 0.403 4.699 ( 0.564 -0.086 -0.136) 0.587 4.736 ( -0.366 -0.576 0.241) 0.723 4.739 ( -0.392 -0.374 -0.153) 0.563 4.752 ( -1.094 0.199 0.328) 1.160 4.755 ( -0.995 0.175 -0.200) 1.030 4.776 ( 1.263 -0.541 0.109) 1.379 4.786 ( 0.999 -0.121 -0.219) 1.029 4.814 ( -0.251 0.203 0.355) 0.479 4.822 ( -0.389 0.466 -0.491) 0.781 4.846 ( 0.032 0.728 0.149) 0.744 4.850 ( -0.058 0.518 -0.161) 0.545 4.868 ( -0.444 0.261 0.339) 0.616 4.879 ( -0.330 -0.078 -0.310) 0.459 4.929 ( 0.139 -0.244 0.328) 0.432 4.935 ( 0.335 -0.073 -0.447) 0.563 4.971 ( 0.223 -1.778 0.918) 2.013 4.997 ( 0.515 -2.159 -0.966) 2.421 5.060 ( 0.233 0.717 0.515) 0.913 5.072 ( -0.230 0.323 0.958) 1.037 5.078 ( 0.334 0.500 -0.954) 1.127 5.094 ( 0.225 -0.181 -0.612) 0.677 ======================= Grid point 30 (18/20) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 1.907 7.362 4.724) 8.952 0.723 ( 0.028 6.353 3.237) 7.130 0.727 ( -0.347 1.225 1.376) 1.874 0.774 ( -2.295 2.929 -0.724) 3.791 0.813 ( -0.266 6.961 -3.459) 7.777 0.833 ( -1.133 -2.564 -2.686) 3.882 0.862 ( -2.612 -4.332 4.727) 6.924 0.928 ( 0.674 -2.670 -0.475) 2.794 0.953 ( 0.094 0.768 -0.038) 0.774 0.968 ( 0.595 -0.872 -1.082) 1.512 0.973 ( 0.411 1.720 -0.208) 1.780 0.998 ( 1.134 -0.428 -1.890) 2.246 1.007 ( 1.611 1.049 -0.189) 1.932 1.023 ( 0.545 -0.644 0.246) 0.879 1.051 ( 1.165 -0.863 -0.901) 1.707 1.073 ( -1.278 -0.281 -2.267) 2.617 1.114 ( -0.085 2.001 -0.063) 2.004 1.149 ( 0.747 -0.381 -1.675) 1.874 1.176 ( 0.351 2.976 0.144) 3.000 1.197 ( -0.663 2.316 -1.051) 2.628 1.222 ( -0.438 0.782 -0.677) 1.123 1.235 ( 0.711 -1.046 -0.740) 1.465 1.251 ( -0.887 0.315 1.337) 1.635 1.267 ( -1.349 -1.336 0.041) 1.899 1.338 ( -1.059 0.688 1.716) 2.131 1.347 ( 1.773 -0.994 1.765) 2.691 1.352 ( 1.353 1.389 1.396) 2.389 1.376 ( -0.548 -0.219 0.103) 0.599 1.400 ( -1.433 0.266 0.094) 1.461 1.410 ( 1.321 -2.365 0.487) 2.753 1.418 ( -0.176 -1.073 2.015) 2.290 1.439 ( 0.806 1.058 -0.157) 1.339 1.465 ( 0.499 -2.255 -0.675) 2.406 1.473 ( -0.492 0.303 -0.631) 0.856 1.484 ( -1.556 -1.000 0.146) 1.855 1.503 ( -0.570 -1.675 0.674) 1.893 1.519 ( 1.131 1.444 -0.301) 1.859 1.550 ( -1.469 -0.592 -0.072) 1.586 1.570 ( 1.578 -1.064 -0.986) 2.143 1.584 ( 0.026 -1.825 -0.046) 1.825 1.596 ( 0.594 -0.081 -0.564) 0.823 1.599 ( 0.265 -0.369 1.272) 1.351 1.634 ( -0.538 1.142 -1.416) 1.896 1.645 ( -0.236 2.611 -1.449) 2.995 1.662 ( -0.725 -1.589 -0.892) 1.961 1.677 ( 1.476 2.199 -1.314) 2.956 1.711 ( 1.110 1.846 0.173) 2.161 1.723 ( 0.356 -1.294 0.793) 1.558 1.738 ( -1.037 -2.778 -0.725) 3.052 1.758 ( -2.905 1.413 0.230) 3.239 1.773 ( -0.153 0.755 0.237) 0.806 1.793 ( 0.316 0.965 -1.518) 1.826 1.818 ( 1.619 -0.352 1.840) 2.476 1.826 ( 1.191 -0.474 0.632) 1.429 1.830 ( 0.488 -1.387 2.379) 2.797 1.857 ( 1.293 -2.201 -0.271) 2.567 1.877 ( 0.259 -1.158 -0.117) 1.192 1.884 ( -0.602 0.898 -0.948) 1.438 1.892 ( 0.637 -1.959 -1.100) 2.335 1.914 ( -1.982 0.041 -1.651) 2.580 1.924 ( -1.031 -0.637 -0.441) 1.289 1.929 ( -0.706 -1.208 0.037) 1.400 1.968 ( -0.147 1.504 -0.193) 1.523 1.984 ( -0.447 2.417 -1.218) 2.743 2.008 ( -0.354 -2.016 -0.082) 2.048 2.012 ( -0.068 -0.571 -0.376) 0.687 2.041 ( 0.001 -1.156 1.744) 2.092 2.057 ( 2.680 0.759 2.515) 3.753 2.064 ( -0.520 -1.115 0.525) 1.338 2.091 ( 0.673 -1.185 -1.666) 2.152 2.103 ( 1.510 0.490 -0.463) 1.653 2.119 ( -2.611 0.547 -1.074) 2.876 2.145 ( 1.626 -1.847 0.306) 2.480 2.158 ( -0.235 -2.664 0.129) 2.677 2.189 ( 0.957 0.706 -1.081) 1.607 2.189 ( -1.116 0.109 -0.088) 1.125 2.214 ( 1.968 -0.410 0.189) 2.019 2.226 ( -1.654 -0.873 -0.600) 1.964 2.292 ( -1.431 0.381 3.613) 3.905 2.309 ( -0.930 -0.909 2.966) 3.239 2.338 ( 1.117 -0.199 -0.575) 1.272 2.346 ( 0.575 -0.888 0.172) 1.072 2.391 ( -2.877 1.981 1.051) 3.648 2.417 ( -1.150 -0.792 -1.300) 1.908 2.439 ( 0.541 1.914 3.213) 3.779 2.456 ( -1.625 0.340 4.084) 4.408 2.473 ( -0.336 1.153 1.165) 1.673 2.488 ( -1.024 0.264 -0.899) 1.388 2.507 ( -0.032 1.486 -0.781) 1.679 2.542 ( 1.621 -1.170 -1.153) 2.308 2.557 ( -1.444 1.333 -2.162) 2.922 2.588 ( 3.462 -0.589 -4.792) 5.941 2.616 ( 3.094 0.457 -1.048) 3.298 2.627 ( 1.255 -0.725 0.150) 1.457 2.662 ( -1.925 0.058 -1.027) 2.183 2.674 ( -0.876 -0.830 -1.237) 1.728 2.797 ( -0.514 0.650 1.060) 1.346 2.807 ( 0.227 -0.467 0.251) 0.577 2.850 ( 0.252 0.305 0.184) 0.436 2.851 ( 0.821 0.259 0.249) 0.896 3.135 ( -0.763 1.519 1.952) 2.588 3.159 ( -0.087 -0.455 -0.088) 0.472 3.179 ( 0.192 0.370 0.540) 0.682 3.197 ( -0.386 -0.923 -0.948) 1.378 3.221 ( 0.684 1.781 0.812) 2.074 3.244 ( -0.128 1.929 -1.188) 2.269 3.286 ( 0.075 -3.212 0.400) 3.238 3.299 ( 0.097 -3.471 -0.663) 3.535 3.321 ( -0.797 0.170 1.242) 1.486 3.340 ( -0.108 -0.314 -0.188) 0.382 3.362 ( 0.325 -0.599 0.711) 0.985 3.384 ( 0.161 -1.860 -1.117) 2.175 3.554 ( -0.340 3.396 0.568) 3.460 3.568 ( 0.318 3.286 -0.755) 3.387 3.627 ( -0.513 -4.002 0.551) 4.072 3.640 ( 0.451 -4.034 -0.683) 4.116 3.871 ( -0.236 0.147 -0.028) 0.280 3.872 ( -0.199 0.099 -0.124) 0.255 3.878 ( 0.314 -0.070 0.139) 0.350 3.879 ( 0.167 -0.171 0.045) 0.243 4.043 ( -0.003 0.945 0.142) 0.956 4.046 ( -0.002 0.719 -0.100) 0.726 4.061 ( 0.058 -0.844 0.171) 0.863 4.064 ( -0.060 -1.113 -0.114) 1.120 4.159 ( -0.075 0.360 0.145) 0.396 4.162 ( 0.088 0.355 -0.166) 0.402 4.176 ( -0.081 -1.434 0.215) 1.453 4.181 ( 0.077 -1.568 -0.213) 1.584 4.310 ( 0.076 1.771 0.332) 1.804 4.317 ( -0.237 1.267 -0.264) 1.316 4.324 ( -0.131 -0.054 0.135) 0.196 4.325 ( 0.594 0.364 -0.054) 0.698 4.339 ( -0.768 0.946 0.661) 1.386 4.353 ( 0.669 0.989 -0.705) 1.386 4.381 ( -0.497 -1.928 0.350) 2.021 4.389 ( 0.295 -1.936 -0.396) 1.998 4.549 ( -0.471 0.223 0.289) 0.596 4.551 ( -0.072 0.058 0.040) 0.101 4.557 ( 0.472 0.390 0.074) 0.617 4.560 ( 0.038 -0.048 -0.201) 0.210 4.595 ( 0.420 0.753 0.225) 0.891 4.601 ( -0.513 0.425 -0.198) 0.695 4.611 ( 0.442 0.705 0.184) 0.852 4.616 ( -0.276 0.277 -0.210) 0.444 4.658 ( 0.084 1.038 0.078) 1.045 4.661 ( -0.126 1.114 -0.142) 1.130 4.688 ( 0.071 -2.032 0.150) 2.039 4.691 ( -0.080 -2.095 -0.199) 2.106 4.727 ( 0.129 1.457 0.227) 1.481 4.731 ( -0.116 1.401 -0.172) 1.417 4.753 ( 0.083 -0.673 0.294) 0.739 4.758 ( 0.005 -1.015 -0.184) 1.032 4.794 ( -0.043 0.682 0.266) 0.734 4.800 ( 0.031 1.049 -0.288) 1.088 4.808 ( -0.089 -0.191 0.416) 0.466 4.817 ( -0.023 -0.248 -0.404) 0.474 4.856 ( -0.256 0.034 0.136) 0.292 4.857 ( 0.200 -0.114 0.086) 0.246 4.863 ( 0.159 -0.016 -0.125) 0.203 4.864 ( -0.104 -0.134 -0.154) 0.229 4.930 ( -0.016 0.290 0.637) 0.700 4.942 ( 0.119 -0.941 0.639) 1.144 4.946 ( -0.023 0.235 -0.651) 0.692 4.960 ( -0.043 -1.291 -0.869) 1.557 5.077 ( -0.093 0.516 0.513) 0.734 5.080 ( 0.141 0.133 0.445) 0.486 5.093 ( -0.019 0.469 -0.449) 0.649 5.097 ( -0.031 0.111 -0.511) 0.523 ======================= Grid point 31 (19/20) ======================= q-point: ( 0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 1.881 6.718 2.881) 7.548 0.737 ( 2.143 4.332 -2.522) 5.452 0.761 ( 0.867 2.587 -0.008) 2.729 0.794 ( 0.674 3.666 1.930) 4.197 0.820 ( 1.982 0.899 -0.489) 2.231 0.841 ( 1.361 -0.147 0.191) 1.382 0.871 ( 2.739 -1.736 2.713) 4.228 0.893 ( -2.188 0.359 -1.288) 2.564 0.930 ( -0.786 1.197 -0.116) 1.436 0.975 ( -1.592 0.799 -1.673) 2.444 0.983 ( -1.015 0.181 -1.553) 1.864 0.995 ( 0.112 -3.256 0.913) 3.384 1.016 ( 1.693 2.805 -1.707) 3.694 1.036 ( 0.496 -0.399 -0.264) 0.689 1.052 ( -0.452 -0.335 2.146) 2.218 1.063 ( -1.192 0.672 -1.720) 2.198 1.120 ( -1.165 1.669 -1.407) 2.474 1.139 ( -1.598 0.996 0.629) 1.985 1.150 ( -1.298 1.297 -0.149) 1.841 1.170 ( -3.087 -0.626 -1.182) 3.364 1.230 ( 3.201 1.157 0.241) 3.412 1.251 ( 1.613 -0.141 0.056) 1.621 1.269 ( 2.416 0.555 -0.628) 2.557 1.305 ( 1.717 -1.478 1.167) 2.548 1.333 ( -0.629 -0.208 1.105) 1.289 1.356 ( 1.056 1.551 0.333) 1.905 1.368 ( 0.236 -0.844 0.052) 0.878 1.380 ( 0.927 -1.868 1.009) 2.317 1.402 ( 0.122 1.676 -0.053) 1.681 1.427 ( 0.420 -0.369 0.787) 0.965 1.443 ( -0.198 -1.450 -1.280) 1.944 1.455 ( 1.244 -3.372 -1.723) 3.985 1.474 ( 1.363 -0.299 1.299) 1.907 1.484 ( 1.850 -0.315 0.158) 1.883 1.497 ( 0.648 -1.385 -0.433) 1.589 1.517 ( 0.919 -0.714 0.676) 1.346 1.535 ( 0.056 0.016 0.780) 0.782 1.539 ( 2.176 -1.027 1.351) 2.759 1.564 ( -1.740 0.227 2.469) 3.029 1.573 ( -1.956 -1.518 0.141) 2.479 1.601 ( 0.596 0.223 0.218) 0.673 1.609 ( -0.269 0.604 -1.031) 1.225 1.612 ( 0.499 1.342 0.221) 1.448 1.638 ( -1.929 0.084 0.308) 1.956 1.660 ( 0.605 -0.554 1.221) 1.471 1.676 ( -0.913 1.941 -1.371) 2.545 1.687 ( -0.354 -1.928 -0.844) 2.134 1.696 ( -0.675 0.054 -0.552) 0.874 1.722 ( -1.877 -0.738 -0.297) 2.038 1.758 ( -0.180 2.425 -1.753) 2.998 1.767 ( -2.169 -3.698 0.494) 4.316 1.793 ( 0.086 -0.349 0.994) 1.057 1.808 ( -1.960 1.055 -1.155) 2.508 1.829 ( -0.659 -0.254 -1.354) 1.527 1.845 ( -1.348 0.222 1.047) 1.722 1.860 ( -0.179 -1.098 -0.794) 1.367 1.878 ( -0.545 0.815 1.904) 2.141 1.885 ( 1.265 -0.246 -0.720) 1.476 1.897 ( 1.156 -1.220 -1.664) 2.365 1.909 ( -0.018 -0.496 0.814) 0.953 1.916 ( 1.814 -1.080 -0.603) 2.196 1.927 ( 1.659 -0.524 -1.182) 2.103 1.947 ( 1.075 1.881 -0.367) 2.197 1.976 ( -0.333 0.200 0.816) 0.904 1.992 ( -0.056 1.729 0.075) 1.732 2.021 ( -2.340 1.281 -0.542) 2.722 2.043 ( -1.369 1.044 -1.978) 2.622 2.066 ( 0.936 -3.305 0.162) 3.438 2.073 ( -0.870 -0.254 0.280) 0.948 2.088 ( -1.319 0.968 0.405) 1.686 2.104 ( 0.788 -2.499 0.983) 2.799 2.115 ( -0.903 0.156 -1.984) 2.185 2.131 ( -0.988 0.480 2.238) 2.493 2.156 ( -0.932 -1.878 1.686) 2.691 2.166 ( -1.222 3.160 -0.657) 3.451 2.180 ( 0.323 0.341 -0.935) 1.047 2.206 ( -2.416 1.098 -1.744) 3.176 2.232 ( -0.265 -1.895 1.364) 2.349 2.244 ( 1.620 -1.145 -0.409) 2.026 2.275 ( -2.289 -2.347 2.319) 4.016 2.314 ( -1.768 0.937 1.511) 2.508 2.316 ( 1.136 -0.381 0.554) 1.320 2.327 ( -0.546 -0.740 -1.340) 1.626 2.346 ( -1.251 -1.431 0.997) 2.147 2.399 ( -2.326 0.559 -1.702) 2.936 2.422 ( -2.934 -1.972 -1.811) 3.972 2.468 ( -0.389 -0.074 -0.178) 0.434 2.472 ( 0.192 -0.438 -0.803) 0.935 2.553 ( 1.150 1.466 0.648) 1.973 2.576 ( 1.616 -0.859 1.215) 2.197 2.592 ( -0.349 2.412 -0.618) 2.515 2.627 ( -0.635 -0.912 -1.258) 1.678 2.667 ( 3.922 0.767 0.576) 4.037 2.679 ( 3.526 -0.255 0.258) 3.545 2.706 ( 1.475 0.923 2.112) 2.736 2.716 ( 2.125 -0.186 1.249) 2.472 2.815 ( 1.352 0.872 -0.612) 1.721 2.819 ( -0.943 0.503 -0.007) 1.069 2.831 ( -0.286 0.013 -0.748) 0.800 2.837 ( -1.087 -0.395 -0.225) 1.178 3.135 ( 0.529 1.312 0.971) 1.716 3.157 ( 0.050 -0.384 -0.204) 0.438 3.175 ( -0.372 0.382 0.102) 0.543 3.187 ( -0.224 -0.374 -0.894) 0.994 3.240 ( 0.431 1.491 0.435) 1.612 3.268 ( 0.374 0.400 -1.169) 1.291 3.297 ( 2.076 -0.945 -0.050) 2.281 3.321 ( 1.761 -2.456 -0.103) 3.024 3.324 ( 0.675 0.153 0.890) 1.128 3.343 ( -0.265 -1.619 0.794) 1.822 3.365 ( 0.215 -0.973 -0.284) 1.036 3.377 ( -0.863 -1.645 -0.502) 1.924 3.536 ( -0.614 2.624 0.544) 2.749 3.560 ( -0.808 2.357 -0.838) 2.629 3.601 ( -0.954 -3.205 0.527) 3.385 3.625 ( -1.449 -3.515 -0.412) 3.824 3.862 ( -0.318 0.112 0.038) 0.339 3.864 ( -0.198 -0.052 -0.189) 0.279 3.886 ( 0.202 -0.034 0.251) 0.323 3.889 ( 0.258 -0.280 -0.058) 0.385 4.044 ( 0.022 1.008 0.109) 1.014 4.046 ( -0.011 0.842 -0.059) 0.844 4.063 ( 0.035 -0.910 0.148) 0.922 4.064 ( 0.078 -1.075 -0.080) 1.080 4.159 ( 0.134 0.283 0.177) 0.360 4.165 ( 0.118 0.215 -0.195) 0.314 4.177 ( 0.099 -1.479 0.231) 1.500 4.184 ( 0.076 -1.643 -0.237) 1.662 4.309 ( -0.021 0.841 0.314) 0.898 4.314 ( -0.163 0.370 -0.060) 0.409 4.324 ( 0.027 0.430 0.172) 0.464 4.328 ( 0.058 0.135 -0.208) 0.254 4.356 ( 1.579 1.207 -0.060) 1.988 4.371 ( 0.212 0.671 0.552) 0.895 4.381 ( 0.892 -0.126 -0.549) 1.055 4.397 ( -0.021 -0.793 -0.059) 0.795 4.523 ( -0.653 0.109 0.206) 0.694 4.530 ( -1.179 -0.632 0.188) 1.351 4.534 ( -1.167 0.319 -0.171) 1.222 4.542 ( -1.280 -0.486 -0.208) 1.385 4.608 ( 0.820 1.368 -0.008) 1.594 4.618 ( 0.782 0.921 0.329) 1.252 4.621 ( 0.162 0.570 -0.261) 0.648 4.629 ( 0.106 0.294 -0.038) 0.315 4.672 ( 1.118 0.872 0.224) 1.436 4.672 ( 1.201 0.517 -0.181) 1.320 4.691 ( -0.320 -1.022 -0.038) 1.071 4.699 ( 0.483 -1.626 0.106) 1.700 4.706 ( -1.060 0.932 0.047) 1.412 4.716 ( -0.358 0.150 -0.116) 0.405 4.738 ( -1.160 -1.614 0.257) 2.004 4.739 ( -1.243 -1.874 -0.124) 2.253 4.795 ( 0.151 1.422 0.526) 1.524 4.807 ( 0.279 1.286 -0.524) 1.416 4.814 ( 0.294 -0.028 0.427) 0.519 4.825 ( 0.240 -0.325 -0.530) 0.666 4.857 ( 0.309 0.655 0.138) 0.737 4.863 ( 0.359 0.500 -0.032) 0.617 4.868 ( 0.346 -0.131 0.085) 0.379 4.875 ( 0.395 -0.485 -0.052) 0.628 4.929 ( -0.097 0.378 0.475) 0.615 4.941 ( -0.206 0.412 -0.425) 0.626 4.945 ( -0.028 -0.946 0.533) 1.086 4.961 ( 0.113 -1.390 -0.922) 1.672 5.072 ( -0.207 0.628 0.594) 0.889 5.079 ( -0.220 -0.076 0.525) 0.574 5.089 ( -0.228 0.546 -0.540) 0.801 5.093 ( -0.167 0.060 -0.577) 0.604 ======================= Grid point 32 (20/20) ======================= q-point: (-0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -3.874 6.861 1.975) 8.123 0.729 ( -1.056 3.139 0.835) 3.416 0.783 ( -1.079 5.717 -2.099) 6.185 0.819 ( -1.263 2.391 0.733) 2.801 0.829 ( 0.810 0.298 -0.380) 0.943 0.853 ( 0.398 -0.458 -1.872) 1.968 0.896 ( 0.367 0.564 -0.872) 1.101 0.910 ( 2.931 -1.607 -0.291) 3.356 0.943 ( -2.310 -2.370 2.403) 4.089 0.945 ( -0.588 0.339 -0.219) 0.713 0.961 ( 1.071 0.411 -0.859) 1.433 0.978 ( -0.102 1.765 -0.008) 1.768 1.012 ( -2.261 0.917 -0.808) 2.570 1.021 ( -1.425 -0.355 0.454) 1.537 1.038 ( -0.811 1.654 -0.030) 1.842 1.077 ( 2.314 3.029 0.523) 3.847 1.083 ( 0.949 -0.317 0.265) 1.035 1.128 ( 1.740 -1.564 0.551) 2.404 1.173 ( 2.532 0.847 -1.396) 3.013 1.180 ( 0.995 -0.709 -0.417) 1.291 1.232 ( -1.814 0.655 -0.739) 2.065 1.251 ( -2.501 -0.468 0.023) 2.544 1.279 ( -0.873 2.548 -1.180) 2.941 1.313 ( -1.200 -0.222 0.901) 1.517 1.339 ( -0.225 0.108 1.039) 1.068 1.361 ( -0.568 -0.311 -0.573) 0.865 1.371 ( -0.651 -0.455 0.224) 0.825 1.385 ( -1.186 -0.664 -1.916) 2.349 1.402 ( -0.936 -2.170 1.699) 2.911 1.416 ( 1.152 -0.515 0.931) 1.568 1.426 ( -1.021 -2.890 1.412) 3.375 1.448 ( -0.790 -0.249 -1.162) 1.427 1.467 ( -2.502 1.268 0.789) 2.913 1.499 ( -1.975 -1.861 0.844) 2.842 1.505 ( -0.710 -0.205 -1.416) 1.598 1.519 ( -0.213 0.109 1.567) 1.585 1.524 ( 0.911 0.598 1.194) 1.616 1.554 ( -0.988 -0.160 1.445) 1.758 1.566 ( 1.192 -2.527 -0.678) 2.875 1.584 ( -2.641 1.210 0.150) 2.909 1.591 ( 0.036 -2.646 0.761) 2.753 1.603 ( 2.181 1.772 0.660) 2.886 1.605 ( -1.329 -0.228 0.457) 1.424 1.633 ( 1.207 -0.513 0.870) 1.574 1.645 ( 1.936 1.451 0.121) 2.423 1.670 ( 0.226 2.051 -1.743) 2.701 1.695 ( 1.147 0.150 -1.476) 1.876 1.710 ( -0.563 -0.582 -3.125) 3.228 1.728 ( 3.560 -3.142 1.080) 4.869 1.748 ( 1.522 -1.695 0.913) 2.454 1.765 ( 0.969 0.116 -0.091) 0.980 1.792 ( 1.769 -1.114 -0.982) 2.310 1.812 ( -2.314 1.041 1.194) 2.804 1.826 ( 0.339 1.199 0.853) 1.510 1.839 ( -0.021 -0.448 -0.089) 0.458 1.845 ( 0.738 -0.398 1.890) 2.068 1.872 ( -2.372 0.040 -0.345) 2.398 1.880 ( 0.018 -0.597 -1.492) 1.607 1.889 ( 0.239 0.338 -0.351) 0.543 1.921 ( -0.018 -1.737 0.311) 1.765 1.927 ( 0.776 0.163 -1.510) 1.706 1.940 ( -1.005 -0.835 -1.976) 2.369 1.962 ( -0.310 4.106 -1.030) 4.244 1.984 ( 0.473 0.178 0.251) 0.564 2.002 ( 0.756 1.594 -1.231) 2.151 2.013 ( 0.090 0.583 1.063) 1.216 2.022 ( 1.833 0.879 -1.210) 2.366 2.052 ( -0.116 -0.760 1.520) 1.704 2.069 ( -0.156 -1.166 1.271) 1.732 2.083 ( -1.075 -2.555 -0.300) 2.789 2.090 ( 0.164 0.163 0.417) 0.477 2.124 ( 1.287 1.077 0.452) 1.739 2.134 ( 0.908 -1.336 1.254) 2.045 2.142 ( 1.070 -2.052 1.337) 2.673 2.157 ( 0.349 0.310 -0.470) 0.663 2.180 ( -1.191 -2.466 -1.498) 3.122 2.212 ( 0.888 0.995 -0.751) 1.531 2.248 ( 1.610 -2.252 1.476) 3.137 2.276 ( 3.689 1.535 -2.706) 4.826 2.289 ( -1.199 1.387 0.901) 2.043 2.304 ( 1.309 0.206 0.454) 1.401 2.329 ( 0.502 -1.359 -0.727) 1.621 2.355 ( 2.208 -0.188 0.075) 2.217 2.368 ( 2.496 -1.448 -2.034) 3.531 2.389 ( 1.605 0.010 -1.138) 1.967 2.415 ( 3.178 -1.955 -1.983) 4.225 2.460 ( 1.073 0.267 0.004) 1.106 2.471 ( 0.904 -0.544 -0.038) 1.056 2.547 ( -2.171 1.204 2.335) 3.408 2.555 ( -2.122 1.080 1.953) 3.079 2.587 ( -0.848 0.416 0.581) 1.109 2.606 ( -0.855 -0.717 -0.755) 1.347 2.670 ( -4.201 1.203 -0.078) 4.370 2.681 ( -4.277 0.638 0.406) 4.343 2.716 ( -0.997 0.473 1.053) 1.525 2.729 ( -1.823 -0.654 0.941) 2.153 2.808 ( 0.865 0.741 -0.092) 1.143 2.817 ( 1.077 -0.244 0.105) 1.110 2.821 ( -0.924 0.416 -0.252) 1.045 2.828 ( -0.501 -0.112 0.280) 0.584 3.145 ( 0.162 0.857 0.593) 1.054 3.162 ( 0.063 -0.264 -0.594) 0.653 3.172 ( 0.220 0.464 0.085) 0.521 3.188 ( 0.401 -0.498 -0.872) 1.081 3.247 ( -0.105 1.597 0.862) 1.818 3.254 ( -1.380 0.644 -1.000) 1.822 3.295 ( -1.758 -0.192 -0.242) 1.785 3.317 ( -1.229 -2.887 0.404) 3.163 3.342 ( 0.142 -1.001 -0.037) 1.012 3.352 ( -1.064 0.215 0.144) 1.095 3.359 ( -0.093 -2.334 0.176) 2.343 3.369 ( 0.982 -1.200 -0.264) 1.573 3.544 ( 0.915 2.697 0.722) 2.938 3.553 ( 0.518 2.206 -1.025) 2.487 3.613 ( 1.351 -3.455 0.584) 3.755 3.615 ( 1.125 -3.293 -0.584) 3.528 3.862 ( 0.353 0.153 -0.020) 0.385 3.865 ( 0.348 -0.104 -0.294) 0.468 3.884 ( -0.357 -0.003 0.384) 0.524 3.888 ( -0.334 -0.309 0.022) 0.455 4.044 ( -0.019 1.038 0.113) 1.044 4.046 ( 0.008 0.792 -0.066) 0.795 4.062 ( -0.096 -0.861 0.113) 0.874 4.066 ( -0.013 -1.101 -0.052) 1.102 4.160 ( -0.064 0.236 0.223) 0.331 4.163 ( -0.200 0.257 -0.225) 0.396 4.178 ( -0.021 -1.516 0.266) 1.539 4.182 ( -0.150 -1.600 -0.277) 1.631 4.309 ( -0.013 0.806 0.318) 0.867 4.313 ( 0.147 0.331 0.028) 0.364 4.323 ( -0.146 0.718 0.002) 0.733 4.332 ( 0.268 -0.191 -0.263) 0.421 4.352 ( -1.287 1.386 0.193) 1.901 4.371 ( -1.372 0.511 0.398) 1.518 4.385 ( 0.050 -0.331 -0.646) 0.727 4.396 ( -0.216 -0.490 0.067) 0.539 4.525 ( 0.958 0.294 0.149) 1.013 4.531 ( 0.830 0.247 -0.046) 0.867 4.535 ( 1.325 -0.718 0.039) 1.507 4.539 ( 1.182 -0.522 -0.128) 1.299 4.608 ( -1.010 1.306 -0.029) 1.651 4.615 ( -0.382 0.945 0.251) 1.050 4.623 ( -0.484 0.504 -0.154) 0.716 4.628 ( -0.059 0.408 -0.018) 0.413 4.668 ( -1.083 0.657 0.138) 1.274 4.676 ( -1.206 0.758 -0.120) 1.430 4.692 ( -0.082 -1.272 -0.105) 1.279 4.698 ( 0.584 -0.431 0.173) 0.746 4.707 ( 0.064 -0.320 0.026) 0.327 4.714 ( 0.746 0.277 -0.024) 0.796 4.736 ( 1.043 -1.713 0.179) 2.014 4.742 ( 1.258 -1.615 -0.070) 2.048 4.795 ( -0.163 1.457 0.509) 1.552 4.806 ( -0.308 1.110 -0.385) 1.215 4.815 ( -0.170 0.025 0.287) 0.335 4.825 ( -0.232 -0.237 -0.564) 0.654 4.860 ( -0.211 0.682 0.096) 0.720 4.860 ( -0.363 0.649 -0.032) 0.744 4.869 ( -0.469 -0.285 0.063) 0.552 4.874 ( -0.364 -0.528 -0.026) 0.641 4.929 ( 0.098 0.333 0.491) 0.601 4.941 ( 0.102 0.485 -0.441) 0.663 4.943 ( 0.039 -0.876 0.523) 1.021 4.962 ( -0.047 -1.473 -0.868) 1.710 5.073 ( 0.279 0.511 0.512) 0.775 5.077 ( 0.073 0.125 0.621) 0.638 5.089 ( 0.263 0.522 -0.632) 0.861 5.094 ( 0.210 -0.005 -0.501) 0.544 =================== 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 3/10584 10.0 28.251 27.858 18.126 0.000 0.663 0.000 3/10584 20.0 5.718 5.569 3.130 0.000 0.089 0.000 3/10584 30.0 2.814 2.746 1.496 0.000 0.030 0.000 3/10584 40.0 1.856 1.815 0.983 0.000 0.014 0.000 3/10584 50.0 1.391 1.364 0.737 0.000 0.007 0.000 3/10584 60.0 1.117 1.098 0.592 0.000 0.004 0.000 3/10584 70.0 0.936 0.922 0.496 0.000 0.002 0.000 3/10584 80.0 0.806 0.796 0.428 0.000 0.001 0.000 3/10584 90.0 0.709 0.702 0.376 0.000 0.001 0.000 3/10584 100.0 0.634 0.628 0.336 0.000 0.000 0.000 3/10584 110.0 0.573 0.568 0.304 0.000 -0.000 0.000 3/10584 120.0 0.523 0.519 0.278 0.000 -0.000 0.000 3/10584 130.0 0.481 0.478 0.255 0.000 -0.000 0.000 3/10584 140.0 0.446 0.443 0.237 0.000 -0.000 0.000 3/10584 150.0 0.415 0.413 0.220 0.000 -0.000 0.000 3/10584 160.0 0.389 0.387 0.206 0.000 -0.000 0.000 3/10584 170.0 0.365 0.364 0.194 0.000 -0.000 0.000 3/10584 180.0 0.345 0.343 0.183 0.000 -0.000 0.000 3/10584 190.0 0.326 0.325 0.173 0.000 -0.000 0.000 3/10584 200.0 0.310 0.309 0.164 0.000 -0.000 0.000 3/10584 210.0 0.295 0.294 0.156 0.000 -0.000 0.000 3/10584 220.0 0.281 0.280 0.149 0.000 -0.000 0.000 3/10584 230.0 0.269 0.268 0.143 0.000 -0.000 0.000 3/10584 240.0 0.257 0.257 0.137 0.000 -0.000 0.000 3/10584 250.0 0.247 0.246 0.131 0.000 -0.000 0.000 3/10584 260.0 0.237 0.237 0.126 0.000 -0.000 0.000 3/10584 270.0 0.229 0.228 0.121 0.000 -0.000 0.000 3/10584 280.0 0.220 0.220 0.117 0.000 -0.000 0.000 3/10584 290.0 0.213 0.212 0.113 0.000 -0.000 0.000 3/10584 300.0 0.206 0.205 0.109 0.000 -0.000 0.000 3/10584 310.0 0.199 0.199 0.106 0.000 -0.000 0.000 3/10584 320.0 0.193 0.192 0.102 0.000 -0.000 0.000 3/10584 330.0 0.187 0.186 0.099 0.000 -0.000 0.000 3/10584 340.0 0.181 0.181 0.096 0.000 -0.000 0.000 3/10584 350.0 0.176 0.176 0.094 0.000 -0.000 0.000 3/10584 360.0 0.171 0.171 0.091 0.000 -0.000 0.000 3/10584 370.0 0.167 0.166 0.088 0.000 -0.000 0.000 3/10584 380.0 0.162 0.162 0.086 0.000 -0.000 0.000 3/10584 390.0 0.158 0.158 0.084 0.000 -0.000 0.000 3/10584 400.0 0.154 0.154 0.082 0.000 -0.000 0.000 3/10584 410.0 0.150 0.150 0.080 0.000 -0.000 0.000 3/10584 420.0 0.147 0.146 0.078 0.000 -0.000 0.000 3/10584 430.0 0.143 0.143 0.076 0.000 -0.000 0.000 3/10584 440.0 0.140 0.140 0.074 0.000 -0.000 0.000 3/10584 450.0 0.137 0.137 0.073 0.000 -0.000 0.000 3/10584 460.0 0.134 0.134 0.071 0.000 -0.000 0.000 3/10584 470.0 0.131 0.131 0.070 0.000 -0.000 0.000 3/10584 480.0 0.128 0.128 0.068 0.000 -0.000 0.000 3/10584 490.0 0.126 0.126 0.067 0.000 -0.000 0.000 3/10584 500.0 0.123 0.123 0.065 0.000 -0.000 0.000 3/10584 510.0 0.121 0.121 0.064 0.000 -0.000 0.000 3/10584 520.0 0.118 0.118 0.063 0.000 -0.000 0.000 3/10584 530.0 0.116 0.116 0.062 0.000 -0.000 0.000 3/10584 540.0 0.114 0.114 0.061 0.000 -0.000 0.000 3/10584 550.0 0.112 0.112 0.059 0.000 -0.000 0.000 3/10584 560.0 0.110 0.110 0.058 0.000 -0.000 0.000 3/10584 570.0 0.108 0.108 0.057 0.000 -0.000 0.000 3/10584 580.0 0.106 0.106 0.056 0.000 -0.000 0.000 3/10584 590.0 0.104 0.104 0.055 0.000 -0.000 0.000 3/10584 600.0 0.103 0.103 0.054 0.000 -0.000 0.000 3/10584 610.0 0.101 0.101 0.054 0.000 -0.000 0.000 3/10584 620.0 0.099 0.099 0.053 0.000 -0.000 0.000 3/10584 630.0 0.098 0.098 0.052 0.000 -0.000 0.000 3/10584 640.0 0.096 0.096 0.051 0.000 -0.000 0.000 3/10584 650.0 0.095 0.095 0.050 0.000 -0.000 0.000 3/10584 660.0 0.093 0.093 0.050 0.000 -0.000 0.000 3/10584 670.0 0.092 0.092 0.049 0.000 -0.000 0.000 3/10584 680.0 0.091 0.090 0.048 0.000 -0.000 0.000 3/10584 690.0 0.089 0.089 0.047 0.000 -0.000 0.000 3/10584 700.0 0.088 0.088 0.047 0.000 -0.000 0.000 3/10584 710.0 0.087 0.087 0.046 0.000 -0.000 0.000 3/10584 720.0 0.085 0.085 0.045 0.000 -0.000 0.000 3/10584 730.0 0.084 0.084 0.045 0.000 -0.000 0.000 3/10584 740.0 0.083 0.083 0.044 0.000 -0.000 0.000 3/10584 750.0 0.082 0.082 0.044 0.000 -0.000 0.000 3/10584 760.0 0.081 0.081 0.043 0.000 -0.000 0.000 3/10584 770.0 0.080 0.080 0.042 0.000 -0.000 0.000 3/10584 780.0 0.079 0.079 0.042 0.000 -0.000 0.000 3/10584 790.0 0.078 0.078 0.041 0.000 -0.000 0.000 3/10584 800.0 0.077 0.077 0.041 0.000 -0.000 0.000 3/10584 810.0 0.076 0.076 0.040 0.000 -0.000 0.000 3/10584 820.0 0.075 0.075 0.040 0.000 -0.000 0.000 3/10584 830.0 0.074 0.074 0.039 0.000 -0.000 0.000 3/10584 840.0 0.073 0.073 0.039 0.000 -0.000 0.000 3/10584 850.0 0.072 0.072 0.038 0.000 -0.000 0.000 3/10584 860.0 0.072 0.072 0.038 0.000 -0.000 0.000 3/10584 870.0 0.071 0.071 0.038 0.000 -0.000 0.000 3/10584 880.0 0.070 0.070 0.037 0.000 -0.000 0.000 3/10584 890.0 0.069 0.069 0.037 0.000 -0.000 0.000 3/10584 900.0 0.068 0.068 0.036 0.000 -0.000 0.000 3/10584 910.0 0.068 0.068 0.036 0.000 -0.000 0.000 3/10584 920.0 0.067 0.067 0.036 0.000 -0.000 0.000 3/10584 930.0 0.066 0.066 0.035 0.000 -0.000 0.000 3/10584 940.0 0.065 0.065 0.035 0.000 -0.000 0.000 3/10584 950.0 0.065 0.065 0.034 0.000 -0.000 0.000 3/10584 960.0 0.064 0.064 0.034 0.000 -0.000 0.000 3/10584 970.0 0.063 0.063 0.034 0.000 -0.000 0.000 3/10584 980.0 0.063 0.063 0.033 0.000 -0.000 0.000 3/10584 990.0 0.062 0.062 0.033 0.000 -0.000 0.000 3/10584 1000.0 0.062 0.062 0.033 0.000 -0.000 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m373.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:06:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|