----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:58:03]------------------------- 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 14.406168763706390 0.000000000000000 0.000000000000000 b 0.000000000000000 7.111543950000000 0.000000000000000 c -0.053171142050725 0.000000000000000 15.840890694052099 Atomic positions (fractional): *1 K 0.14294467472371 0.04027821118966 0.99216470407945 39.098 2 K 0.85705532527629 0.54027821118966 0.50783529592055 39.098 3 K 0.85705532527629 0.95972178881034 0.00783529592055 39.098 4 K 0.14294467472371 0.45972178881034 0.49216470407945 39.098 *5 K 0.65629655394972 0.43422401286972 0.02319788002618 39.098 6 K 0.34370344605028 0.93422401286972 0.47680211997382 39.098 7 K 0.34370344605028 0.56577598713028 0.97680211997382 39.098 8 K 0.65629655394972 0.06577598713028 0.52319788002618 39.098 *9 K 0.91687370458760 0.45365666587458 0.10802784070320 39.098 10 K 0.08312629541240 0.95365666587458 0.39197215929680 39.098 11 K 0.08312629541240 0.54634333412542 0.89197215929680 39.098 12 K 0.91687370458760 0.04634333412542 0.60802784070320 39.098 *13 K 0.43693425968795 0.08102681541180 0.90902595488202 39.098 14 K 0.56306574031205 0.58102681541180 0.59097404511798 39.098 15 K 0.56306574031205 0.91897318458820 0.09097404511798 39.098 16 K 0.43693425968795 0.41897318458820 0.40902595488202 39.098 *17 As 0.24873418791571 0.20428398158738 0.82140574572913 74.922 18 As 0.24873418791571 0.29571601841262 0.32140574572913 74.922 19 As 0.75126581208429 0.79571601841262 0.17859425427087 74.922 *20 As 0.52130564970620 0.95847975865952 0.34317159462792 74.922 21 As 0.47869435029380 0.45847975865952 0.15682840537208 74.922 22 As 0.47869435029380 0.04152024134048 0.65682840537208 74.922 23 As 0.52130564970620 0.54152024134048 0.84317159462792 74.922 *24 As 0.74711443011001 0.35571628209604 0.67283139031699 74.922 25 As 0.25288556988999 0.85571628209604 0.82716860968301 74.922 26 As 0.25288556988999 0.64428371790396 0.32716860968301 74.922 27 As 0.74711443011001 0.14428371790396 0.17283139031699 74.922 *28 As 0.66571600106473 0.42746106894176 0.39181283812563 74.922 29 As 0.75126581208429 0.70428398158738 0.67859425427087 74.922 30 As 0.33428399893527 0.92746106894176 0.10818716187437 74.922 31 As 0.33428399893527 0.57253893105824 0.60818716187437 74.922 32 As 0.66571600106473 0.07253893105824 0.89181283812563 74.922 *33 As 0.97163131956688 0.04175926436158 0.82958417511105 74.922 34 As 0.02836868043312 0.54175926436158 0.67041582488895 74.922 35 As 0.02836868043312 0.95824073563842 0.17041582488895 74.922 36 As 0.97163131956688 0.45824073563842 0.32958417511105 74.922 *37 As 0.83662211931250 0.56141946361671 0.90986046763301 74.922 38 As 0.16337788068750 0.06141946361671 0.59013953236699 74.922 39 As 0.16337788068750 0.43858053638329 0.09013953236699 74.922 40 As 0.83662211931250 0.93858053638329 0.40986046763301 74.922 *41 In 0.58961828177698 0.25221397203693 0.25731669363784 114.818 42 In 0.41038171822302 0.75221397203693 0.24268330636216 114.818 43 In 0.41038171822302 0.74778602796307 0.74268330636216 114.818 *44 In 0.81646471240387 0.25368957054180 0.32429031906725 114.818 45 In 0.18353528759613 0.75368957054180 0.17570968093275 114.818 46 In 0.18353528759613 0.74631042945820 0.67570968093275 114.818 47 In 0.81646471240387 0.24631042945820 0.82429031906725 114.818 *48 In 0.09207389258234 0.28443204367949 0.22969830333792 114.818 49 In 0.90792610741766 0.78443204367950 0.27030169666208 114.818 50 In 0.90792610741766 0.71556795632050 0.77030169666208 114.818 51 In 0.09207389258234 0.21556795632050 0.72969830333792 114.818 *52 In 0.68199188495657 0.77146768637396 0.33370431113949 114.818 53 In 0.31800811504343 0.27146768637396 0.16629568886051 114.818 54 In 0.31800811504343 0.22853231362604 0.66629568886051 114.818 55 In 0.68199188495657 0.72853231362604 0.83370431113949 114.818 56 In 0.58961828177698 0.24778602796307 0.75731669363784 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.406168763706390 0.000000000000000 0.000000000000000 b 0.000000000000000 7.111543950000000 0.000000000000000 c -0.053171142050725 0.000000000000000 15.840890694052099 Atomic positions (fractional): *1 K 0.14294467472371 0.04027821118966 0.99216470407945 39.098 > 1 2 K 0.85705532527629 0.54027821118966 0.50783529592055 39.098 > 2 3 K 0.85705532527629 0.95972178881034 0.00783529592055 39.098 > 3 4 K 0.14294467472371 0.45972178881034 0.49216470407945 39.098 > 4 *5 K 0.65629655394972 0.43422401286972 0.02319788002618 39.098 > 5 6 K 0.34370344605028 0.93422401286972 0.47680211997382 39.098 > 6 7 K 0.34370344605028 0.56577598713028 0.97680211997382 39.098 > 7 8 K 0.65629655394972 0.06577598713028 0.52319788002618 39.098 > 8 *9 K 0.91687370458760 0.45365666587458 0.10802784070320 39.098 > 9 10 K 0.08312629541240 0.95365666587458 0.39197215929680 39.098 > 10 11 K 0.08312629541240 0.54634333412542 0.89197215929680 39.098 > 11 12 K 0.91687370458760 0.04634333412542 0.60802784070320 39.098 > 12 *13 K 0.43693425968795 0.08102681541180 0.90902595488202 39.098 > 13 14 K 0.56306574031205 0.58102681541180 0.59097404511798 39.098 > 14 15 K 0.56306574031205 0.91897318458820 0.09097404511798 39.098 > 15 16 K 0.43693425968795 0.41897318458820 0.40902595488202 39.098 > 16 *17 As 0.24873418791571 0.20428398158738 0.82140574572913 74.922 > 17 18 As 0.24873418791571 0.29571601841262 0.32140574572913 74.922 > 18 19 As 0.75126581208429 0.79571601841262 0.17859425427087 74.922 > 19 *20 As 0.52130564970620 0.95847975865952 0.34317159462792 74.922 > 20 21 As 0.47869435029380 0.45847975865952 0.15682840537208 74.922 > 21 22 As 0.47869435029380 0.04152024134048 0.65682840537208 74.922 > 22 23 As 0.52130564970620 0.54152024134048 0.84317159462792 74.922 > 23 *24 As 0.74711443011001 0.35571628209604 0.67283139031699 74.922 > 24 25 As 0.25288556988999 0.85571628209604 0.82716860968301 74.922 > 25 26 As 0.25288556988999 0.64428371790396 0.32716860968301 74.922 > 26 27 As 0.74711443011001 0.14428371790396 0.17283139031699 74.922 > 27 *28 As 0.66571600106473 0.42746106894176 0.39181283812563 74.922 > 28 29 As 0.75126581208429 0.70428398158738 0.67859425427087 74.922 > 29 30 As 0.33428399893527 0.92746106894176 0.10818716187437 74.922 > 30 31 As 0.33428399893527 0.57253893105824 0.60818716187437 74.922 > 31 32 As 0.66571600106473 0.07253893105824 0.89181283812563 74.922 > 32 *33 As 0.97163131956688 0.04175926436158 0.82958417511105 74.922 > 33 34 As 0.02836868043312 0.54175926436158 0.67041582488895 74.922 > 34 35 As 0.02836868043312 0.95824073563842 0.17041582488895 74.922 > 35 36 As 0.97163131956688 0.45824073563842 0.32958417511105 74.922 > 36 *37 As 0.83662211931250 0.56141946361671 0.90986046763301 74.922 > 37 38 As 0.16337788068750 0.06141946361671 0.59013953236699 74.922 > 38 39 As 0.16337788068750 0.43858053638329 0.09013953236699 74.922 > 39 40 As 0.83662211931250 0.93858053638329 0.40986046763301 74.922 > 40 *41 In 0.58961828177698 0.25221397203693 0.25731669363784 114.818 > 41 42 In 0.41038171822302 0.75221397203693 0.24268330636216 114.818 > 42 43 In 0.41038171822302 0.74778602796307 0.74268330636216 114.818 > 43 *44 In 0.81646471240387 0.25368957054180 0.32429031906725 114.818 > 44 45 In 0.18353528759613 0.75368957054180 0.17570968093275 114.818 > 45 46 In 0.18353528759613 0.74631042945820 0.67570968093275 114.818 > 46 47 In 0.81646471240387 0.24631042945820 0.82429031906725 114.818 > 47 *48 In 0.09207389258234 0.28443204367949 0.22969830333792 114.818 > 48 49 In 0.90792610741766 0.78443204367950 0.27030169666208 114.818 > 49 50 In 0.90792610741766 0.71556795632050 0.77030169666208 114.818 > 50 51 In 0.09207389258234 0.21556795632050 0.72969830333792 114.818 > 51 *52 In 0.68199188495657 0.77146768637396 0.33370431113949 114.818 > 52 53 In 0.31800811504343 0.27146768637396 0.16629568886051 114.818 > 53 54 In 0.31800811504343 0.22853231362604 0.66629568886051 114.818 > 54 55 In 0.68199188495657 0.72853231362604 0.83370431113949 114.818 > 55 56 In 0.58961828177698 0.24778602796307 0.75731669363784 114.818 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.406168763706390 0.000000000000000 0.000000000000000 b 0.000000000000000 14.223087899999999 0.000000000000000 c -0.053171142050725 0.000000000000000 15.840890694052099 Atomic positions (fractional): *1 K 0.14294467472371 0.02013910559483 0.99216470407945 39.098 > 1 2 K 0.14294467472371 0.52013910559483 0.99216470407945 39.098 > 1 3 K 0.85705532527629 0.27013910559483 0.50783529592055 39.098 > 2 4 K 0.85705532527629 0.77013910559483 0.50783529592055 39.098 > 2 5 K 0.85705532527629 0.47986089440517 0.00783529592055 39.098 > 3 6 K 0.85705532527629 0.97986089440517 0.00783529592055 39.098 > 3 7 K 0.14294467472371 0.22986089440517 0.49216470407945 39.098 > 4 8 K 0.14294467472371 0.72986089440517 0.49216470407945 39.098 > 4 *9 K 0.65629655394972 0.21711200643486 0.02319788002618 39.098 > 5 10 K 0.65629655394972 0.71711200643486 0.02319788002618 39.098 > 5 11 K 0.34370344605028 0.46711200643486 0.47680211997382 39.098 > 6 12 K 0.34370344605028 0.96711200643486 0.47680211997382 39.098 > 6 13 K 0.34370344605028 0.28288799356514 0.97680211997382 39.098 > 7 14 K 0.34370344605028 0.78288799356514 0.97680211997382 39.098 > 7 15 K 0.65629655394972 0.03288799356514 0.52319788002618 39.098 > 8 16 K 0.65629655394972 0.53288799356514 0.52319788002618 39.098 > 8 *17 K 0.91687370458760 0.22682833293729 0.10802784070320 39.098 > 9 18 K 0.91687370458760 0.72682833293729 0.10802784070320 39.098 > 9 19 K 0.08312629541240 0.47682833293729 0.39197215929680 39.098 > 10 20 K 0.08312629541240 0.97682833293729 0.39197215929680 39.098 > 10 21 K 0.08312629541240 0.27317166706271 0.89197215929680 39.098 > 11 22 K 0.08312629541240 0.77317166706271 0.89197215929680 39.098 > 11 23 K 0.91687370458760 0.02317166706271 0.60802784070320 39.098 > 12 24 K 0.91687370458760 0.52317166706271 0.60802784070320 39.098 > 12 *25 K 0.43693425968795 0.04051340770590 0.90902595488202 39.098 > 13 26 K 0.43693425968795 0.54051340770590 0.90902595488202 39.098 > 13 27 K 0.56306574031205 0.29051340770590 0.59097404511798 39.098 > 14 28 K 0.56306574031205 0.79051340770590 0.59097404511798 39.098 > 14 29 K 0.56306574031205 0.45948659229410 0.09097404511798 39.098 > 15 30 K 0.56306574031205 0.95948659229410 0.09097404511798 39.098 > 15 31 K 0.43693425968795 0.20948659229410 0.40902595488202 39.098 > 16 32 K 0.43693425968795 0.70948659229410 0.40902595488202 39.098 > 16 *33 As 0.24873418791571 0.10214199079369 0.82140574572913 74.922 > 17 34 As 0.24873418791571 0.60214199079369 0.82140574572913 74.922 > 17 35 As 0.24873418791571 0.14785800920631 0.32140574572913 74.922 > 18 36 As 0.24873418791571 0.64785800920631 0.32140574572913 74.922 > 18 37 As 0.75126581208429 0.39785800920631 0.17859425427087 74.922 > 19 38 As 0.75126581208429 0.89785800920631 0.17859425427087 74.922 > 19 *39 As 0.52130564970620 0.47923987932976 0.34317159462792 74.922 > 20 40 As 0.52130564970620 0.97923987932976 0.34317159462792 74.922 > 20 41 As 0.47869435029380 0.22923987932976 0.15682840537208 74.922 > 21 42 As 0.47869435029380 0.72923987932976 0.15682840537208 74.922 > 21 43 As 0.47869435029380 0.02076012067024 0.65682840537208 74.922 > 22 44 As 0.47869435029380 0.52076012067024 0.65682840537208 74.922 > 22 45 As 0.52130564970620 0.27076012067024 0.84317159462792 74.922 > 23 46 As 0.52130564970620 0.77076012067024 0.84317159462792 74.922 > 23 *47 As 0.74711443011001 0.17785814104802 0.67283139031699 74.922 > 24 48 As 0.74711443011001 0.67785814104802 0.67283139031699 74.922 > 24 49 As 0.25288556988999 0.42785814104802 0.82716860968301 74.922 > 25 50 As 0.25288556988999 0.92785814104802 0.82716860968301 74.922 > 25 51 As 0.25288556988999 0.32214185895198 0.32716860968301 74.922 > 26 52 As 0.25288556988999 0.82214185895198 0.32716860968301 74.922 > 26 53 As 0.74711443011001 0.07214185895198 0.17283139031699 74.922 > 27 54 As 0.74711443011001 0.57214185895198 0.17283139031699 74.922 > 27 *55 As 0.66571600106473 0.21373053447088 0.39181283812563 74.922 > 28 56 As 0.66571600106473 0.71373053447088 0.39181283812563 74.922 > 28 57 As 0.75126581208429 0.35214199079369 0.67859425427087 74.922 > 29 58 As 0.75126581208429 0.85214199079369 0.67859425427087 74.922 > 29 59 As 0.33428399893527 0.46373053447088 0.10818716187437 74.922 > 30 60 As 0.33428399893527 0.96373053447088 0.10818716187437 74.922 > 30 61 As 0.33428399893527 0.28626946552912 0.60818716187437 74.922 > 31 62 As 0.33428399893527 0.78626946552912 0.60818716187437 74.922 > 31 63 As 0.66571600106473 0.03626946552912 0.89181283812563 74.922 > 32 64 As 0.66571600106473 0.53626946552912 0.89181283812563 74.922 > 32 *65 As 0.97163131956688 0.02087963218079 0.82958417511105 74.922 > 33 66 As 0.97163131956688 0.52087963218079 0.82958417511105 74.922 > 33 67 As 0.02836868043312 0.27087963218079 0.67041582488895 74.922 > 34 68 As 0.02836868043312 0.77087963218079 0.67041582488895 74.922 > 34 69 As 0.02836868043312 0.47912036781921 0.17041582488895 74.922 > 35 70 As 0.02836868043312 0.97912036781921 0.17041582488895 74.922 > 35 71 As 0.97163131956688 0.22912036781921 0.32958417511105 74.922 > 36 72 As 0.97163131956688 0.72912036781921 0.32958417511105 74.922 > 36 *73 As 0.83662211931250 0.28070973180835 0.90986046763301 74.922 > 37 74 As 0.83662211931250 0.78070973180835 0.90986046763301 74.922 > 37 75 As 0.16337788068750 0.03070973180835 0.59013953236699 74.922 > 38 76 As 0.16337788068750 0.53070973180835 0.59013953236699 74.922 > 38 77 As 0.16337788068750 0.21929026819165 0.09013953236699 74.922 > 39 78 As 0.16337788068750 0.71929026819165 0.09013953236699 74.922 > 39 79 As 0.83662211931250 0.46929026819165 0.40986046763301 74.922 > 40 80 As 0.83662211931250 0.96929026819165 0.40986046763301 74.922 > 40 *81 In 0.58961828177698 0.12610698601846 0.25731669363784 114.818 > 41 82 In 0.58961828177698 0.62610698601846 0.25731669363784 114.818 > 41 83 In 0.41038171822302 0.37610698601846 0.24268330636216 114.818 > 42 84 In 0.41038171822302 0.87610698601846 0.24268330636216 114.818 > 42 85 In 0.41038171822302 0.37389301398154 0.74268330636216 114.818 > 43 86 In 0.41038171822302 0.87389301398154 0.74268330636216 114.818 > 43 *87 In 0.81646471240387 0.12684478527090 0.32429031906725 114.818 > 44 88 In 0.81646471240387 0.62684478527090 0.32429031906725 114.818 > 44 89 In 0.18353528759613 0.37684478527090 0.17570968093275 114.818 > 45 90 In 0.18353528759613 0.87684478527090 0.17570968093275 114.818 > 45 91 In 0.18353528759613 0.37315521472910 0.67570968093275 114.818 > 46 92 In 0.18353528759613 0.87315521472910 0.67570968093275 114.818 > 46 93 In 0.81646471240387 0.12315521472910 0.82429031906725 114.818 > 47 94 In 0.81646471240387 0.62315521472910 0.82429031906725 114.818 > 47 *95 In 0.09207389258234 0.14221602183975 0.22969830333792 114.818 > 48 96 In 0.09207389258234 0.64221602183975 0.22969830333792 114.818 > 48 97 In 0.90792610741766 0.39221602183975 0.27030169666208 114.818 > 49 98 In 0.90792610741766 0.89221602183975 0.27030169666208 114.818 > 49 99 In 0.90792610741766 0.35778397816025 0.77030169666208 114.818 > 50 100 In 0.90792610741766 0.85778397816025 0.77030169666208 114.818 > 50 101 In 0.09207389258234 0.10778397816025 0.72969830333792 114.818 > 51 102 In 0.09207389258234 0.60778397816025 0.72969830333792 114.818 > 51 *103 In 0.68199188495657 0.38573384318698 0.33370431113949 114.818 > 52 104 In 0.68199188495657 0.88573384318698 0.33370431113949 114.818 > 52 105 In 0.31800811504343 0.13573384318698 0.16629568886051 114.818 > 53 106 In 0.31800811504343 0.63573384318698 0.16629568886051 114.818 > 53 107 In 0.31800811504343 0.11426615681302 0.66629568886051 114.818 > 54 108 In 0.31800811504343 0.61426615681302 0.66629568886051 114.818 > 54 109 In 0.68199188495657 0.36426615681302 0.83370431113949 114.818 > 55 110 In 0.68199188495657 0.86426615681302 0.83370431113949 114.818 > 55 111 In 0.58961828177698 0.12389301398154 0.75731669363784 114.818 > 56 112 In 0.58961828177698 0.62389301398154 0.75731669363784 114.818 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.3678143 0.0000000 0.2572631 0.0000000 16.1329178 0.0000000 0.2573833 0.0000000 8.9176802 -------------------------- Born effective charges -------------------------- 1 K 0.9788437 -0.0301379 0.1386799 -0.0735869 0.8802728 0.0948533 0.1678744 0.0946973 2.0159561 2 K 0.9788437 0.0301379 0.1386799 0.0735869 0.8802728 -0.0948533 0.1678744 -0.0946973 2.0159561 3 K 0.9788437 -0.0301379 0.1386799 -0.0735869 0.8802728 0.0948533 0.1678744 0.0946973 2.0159561 4 K 0.9788437 0.0301379 0.1386799 0.0735869 0.8802728 -0.0948533 0.1678744 -0.0946973 2.0159561 5 K 0.9330144 0.0328171 -0.1074114 -0.0007600 0.9872955 0.0037022 -0.2161551 0.0215838 2.0531566 6 K 0.9330144 -0.0328171 -0.1074114 0.0007600 0.9872955 -0.0037022 -0.2161551 -0.0215838 2.0531566 7 K 0.9330144 0.0328171 -0.1074114 -0.0007600 0.9872955 0.0037022 -0.2161551 0.0215838 2.0531566 8 K 0.9330144 -0.0328171 -0.1074114 0.0007600 0.9872955 -0.0037022 -0.2161551 -0.0215838 2.0531566 9 K 1.3733282 0.0128198 0.0971846 -0.0945638 1.4027456 0.0250395 0.2015412 -0.0435646 1.3765976 10 K 1.3733282 -0.0128198 0.0971846 0.0945638 1.4027456 -0.0250395 0.2015412 0.0435646 1.3765976 11 K 1.3733282 0.0128198 0.0971846 -0.0945638 1.4027456 0.0250395 0.2015412 -0.0435646 1.3765976 12 K 1.3733282 -0.0128198 0.0971846 0.0945638 1.4027456 -0.0250395 0.2015412 0.0435646 1.3765976 13 K 1.2123031 0.1121897 -0.1459428 0.2441162 1.2386874 0.0459853 -0.2036367 0.0224965 1.4891031 14 K 1.2123031 -0.1121897 -0.1459428 -0.2441162 1.2386874 -0.0459853 -0.2036367 -0.0224965 1.4891031 15 K 1.2123031 0.1121897 -0.1459428 0.2441162 1.2386874 0.0459853 -0.2036367 0.0224965 1.4891031 16 K 1.2123031 -0.1121897 -0.1459428 -0.2441162 1.2386874 -0.0459853 -0.2036367 -0.0224965 1.4891031 17 As -2.3642145 -0.0717607 -0.1401355 0.0336419 -1.5104282 0.1021696 0.0554228 -0.2765119 -1.7146758 18 As -2.3642145 0.0717607 -0.1401355 -0.0336419 -1.5104282 -0.1021696 0.0554228 0.2765119 -1.7146758 19 As -2.3642145 -0.0717607 -0.1401355 0.0336419 -1.5104282 0.1021696 0.0554228 -0.2765119 -1.7146758 20 As -2.8748544 -0.0612904 -0.1221674 -0.4691339 -2.7508319 0.0734755 -0.0067148 -0.0105085 -1.5223035 21 As -2.8748544 0.0612904 -0.1221674 0.4691339 -2.7508319 -0.0734755 -0.0067148 0.0105085 -1.5223035 22 As -2.8748544 -0.0612904 -0.1221674 -0.4691339 -2.7508319 0.0734755 -0.0067148 -0.0105085 -1.5223035 23 As -2.8748544 0.0612904 -0.1221674 0.4691339 -2.7508319 -0.0734755 -0.0067148 0.0105085 -1.5223035 24 As -1.7815620 0.1795910 0.2458673 -0.0772029 -1.3383830 0.0075496 0.0659971 -0.1308838 -1.5154987 25 As -1.7815620 -0.1795910 0.2458673 0.0772029 -1.3383830 -0.0075496 0.0659971 0.1308838 -1.5154987 26 As -1.7815620 0.1795910 0.2458673 -0.0772029 -1.3383830 0.0075496 0.0659971 -0.1308838 -1.5154987 27 As -1.7815620 -0.1795910 0.2458673 0.0772029 -1.3383830 -0.0075496 0.0659971 0.1308838 -1.5154987 28 As -2.8602118 -0.1878618 0.1320436 0.1583877 -3.0529557 -0.3437016 0.1962200 -0.1475337 -1.8215982 29 As -2.3642145 0.0717607 -0.1401355 -0.0336419 -1.5104282 -0.1021696 0.0554228 0.2765119 -1.7146758 30 As -2.8602118 0.1878618 0.1320436 -0.1583877 -3.0529557 0.3437016 0.1962200 0.1475337 -1.8215982 31 As -2.8602118 -0.1878618 0.1320436 0.1583877 -3.0529557 -0.3437016 0.1962200 -0.1475337 -1.8215982 32 As -2.8602118 0.1878618 0.1320436 -0.1583877 -3.0529557 0.3437016 0.1962200 0.1475337 -1.8215982 33 As -2.8987198 0.0484925 0.1708434 -0.1426576 -3.0177121 -0.0180341 0.0346287 0.0262819 -1.2932975 34 As -2.8987198 -0.0484925 0.1708434 0.1426576 -3.0177121 0.0180341 0.0346287 -0.0262819 -1.2932975 35 As -2.8987198 0.0484925 0.1708434 -0.1426576 -3.0177121 -0.0180341 0.0346287 0.0262819 -1.2932975 36 As -2.8987198 -0.0484925 0.1708434 0.1426576 -3.0177121 0.0180341 0.0346287 -0.0262819 -1.2932975 37 As -2.9277623 -0.1139925 -0.0265950 0.2235542 -2.7825849 -0.1297927 -0.3934233 0.0864354 -2.0939634 38 As -2.9277623 0.1139925 -0.0265950 -0.2235542 -2.7825849 0.1297927 -0.3934233 -0.0864354 -2.0939634 39 As -2.9277623 -0.1139925 -0.0265950 0.2235542 -2.7825849 -0.1297927 -0.3934233 0.0864354 -2.0939634 40 As -2.9277623 0.1139925 -0.0265950 -0.2235542 -2.7825849 0.1297927 -0.3934233 -0.0864354 -2.0939634 41 In 2.6600698 -0.2713478 0.8783021 0.0919133 2.4806991 -0.4437677 0.3054444 -0.0233110 0.7990627 42 In 2.6600698 0.2713478 0.8783021 -0.0919133 2.4806991 0.4437677 0.3054444 0.0233110 0.7990627 43 In 2.6600698 -0.2713478 0.8783021 0.0919133 2.4806991 -0.4437677 0.3054444 -0.0233110 0.7990627 44 In 2.9329056 0.4015806 0.0635901 0.0287455 2.4513676 0.0413835 -0.1272301 0.0990637 0.6485577 45 In 2.9329056 -0.4015806 0.0635901 -0.0287455 2.4513676 -0.0413835 -0.1272301 -0.0990637 0.6485577 46 In 2.9329056 0.4015806 0.0635901 0.0287455 2.4513676 0.0413835 -0.1272301 0.0990637 0.6485577 47 In 2.9329056 -0.4015806 0.0635901 -0.0287455 2.4513676 -0.0413835 -0.1272301 -0.0990637 0.6485577 48 In 2.7875572 -0.1091376 -0.9668019 0.7300131 2.4646655 1.0501647 -0.2163659 0.0882847 0.7734960 49 In 2.7875572 0.1091376 -0.9668019 -0.7300131 2.4646655 -1.0501647 -0.2163659 -0.0882847 0.7734960 50 In 2.7875572 -0.1091376 -0.9668019 0.7300131 2.4646655 1.0501647 -0.2163659 0.0882847 0.7734960 51 In 2.7875572 0.1091376 -0.9668019 -0.7300131 2.4646655 -1.0501647 -0.2163659 -0.0882847 0.7734960 52 In 2.8293028 -0.1381394 -0.2174568 0.6015881 2.5471623 -0.7957418 0.1363973 -0.0719462 0.8054073 53 In 2.8293028 0.1381394 -0.2174568 -0.6015881 2.5471623 0.7957418 0.1363973 0.0719462 0.8054073 54 In 2.8293028 -0.1381394 -0.2174568 0.6015881 2.5471623 -0.7957418 0.1363973 -0.0719462 0.8054073 55 In 2.8293028 0.1381394 -0.2174568 -0.6015881 2.5471623 0.7957418 0.1363973 0.0719462 0.8054073 56 In 2.6600698 0.2713478 0.8783021 -0.0919133 2.4806991 0.4437677 0.3054444 0.0233110 0.7990627 ---------------------------------------------------------------------------- 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) 41 eigenvectors found. (2) Complementary block size: 57 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 79 (1) Compute compressed projector. (1) Use standard solver. (1) 51 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) 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) 41 eigenvectors found. (2) Complementary block size: 57 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 79 (1) Compute compressed projector. (1) Use standard solver. (1) 51 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) 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: 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, 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, 51), data: (1568, 79) @ (79, 51) |-- (568, 541), data: False |-- (568, 30), data: (568, 57) @ (57, 30) |-- (68, 41), 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, 1540), data: False |-- (1568, 51), data: (1568, 79) @ (79, 51) |-- (568, 541), data: False |-- (568, 30), data: (568, 57) @ (57, 30) |-- (68, 41), 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: 2.275 Solver_block: 200 / 1680 - Time: 1.915 Solver_block: 300 / 1680 - Time: 2.330 Solver_block: 400 / 1680 - Time: 1.837 Solver_block: 500 / 1680 - Time: 2.138 Solver_block: 600 / 1680 - Time: 1.845 Solver_block: 700 / 1680 - Time: 2.322 Solver_block: 800 / 1680 - Time: 2.015 Solver_block: 900 / 1680 - Time: 1.980 Solver_block: 1000 / 1680 - Time: 1.941 Solver_block: 1100 / 1680 - Time: 1.708 Solver_block: 1200 / 1680 - Time: 2.217 Solver_block: 1300 / 1680 - Time: 2.163 Solver_block: 1400 / 1680 - Time: 2.110 Solver_block: 1500 / 1680 - Time: 1.957 Solver_block: 1600 / 1680 - Time: 1.999 Solver_block: 1680 / 1680 - Time: 1.484 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 36.045 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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) 41 eigenvectors found. (2) Complementary block size: 57 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 79 (1) Compute compressed projector. (1) Use standard solver. (1) 51 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) 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) 41 eigenvectors found. (2) Complementary block size: 57 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 79 (1) Compute compressed projector. (1) Use standard solver. (1) 51 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) 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: 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, 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, 51), data: (1568, 79) @ (79, 51) |-- (568, 541), data: False |-- (568, 30), data: (568, 57) @ (57, 30) |-- (68, 41), 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, 1540), data: False |-- (1568, 51), data: (1568, 79) @ (79, 51) |-- (568, 541), data: False |-- (568, 30), data: (568, 57) @ (57, 30) |-- (68, 41), 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 (yy) 0.00000000 (yy) 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 05:00:14]------------------------- 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 14.406168763706390 0.000000000000000 0.000000000000000 b 0.000000000000000 7.111543950000000 0.000000000000000 c -0.053171142050725 0.000000000000000 15.840890694052099 Atomic positions (fractional): 1 K 0.14294467472371 0.04027821118966 0.99216470407945 39.098 2 K 0.85705532527629 0.54027821118966 0.50783529592055 39.098 3 K 0.85705532527629 0.95972178881034 0.00783529592055 39.098 4 K 0.14294467472371 0.45972178881034 0.49216470407945 39.098 5 K 0.65629655394972 0.43422401286972 0.02319788002618 39.098 6 K 0.34370344605028 0.93422401286972 0.47680211997382 39.098 7 K 0.34370344605028 0.56577598713028 0.97680211997382 39.098 8 K 0.65629655394972 0.06577598713028 0.52319788002618 39.098 9 K 0.91687370458760 0.45365666587458 0.10802784070320 39.098 10 K 0.08312629541240 0.95365666587458 0.39197215929680 39.098 11 K 0.08312629541240 0.54634333412542 0.89197215929680 39.098 12 K 0.91687370458760 0.04634333412542 0.60802784070320 39.098 13 K 0.43693425968795 0.08102681541180 0.90902595488202 39.098 14 K 0.56306574031205 0.58102681541180 0.59097404511798 39.098 15 K 0.56306574031205 0.91897318458820 0.09097404511798 39.098 16 K 0.43693425968795 0.41897318458820 0.40902595488202 39.098 17 As 0.24873418791571 0.20428398158738 0.82140574572913 74.922 18 As 0.24873418791571 0.29571601841262 0.32140574572913 74.922 19 As 0.75126581208429 0.79571601841262 0.17859425427087 74.922 20 As 0.52130564970620 0.95847975865952 0.34317159462792 74.922 21 As 0.47869435029380 0.45847975865952 0.15682840537208 74.922 22 As 0.47869435029380 0.04152024134048 0.65682840537208 74.922 23 As 0.52130564970620 0.54152024134048 0.84317159462792 74.922 24 As 0.74711443011001 0.35571628209604 0.67283139031699 74.922 25 As 0.25288556988999 0.85571628209604 0.82716860968301 74.922 26 As 0.25288556988999 0.64428371790396 0.32716860968301 74.922 27 As 0.74711443011001 0.14428371790396 0.17283139031699 74.922 28 As 0.66571600106473 0.42746106894176 0.39181283812563 74.922 29 As 0.75126581208429 0.70428398158738 0.67859425427087 74.922 30 As 0.33428399893527 0.92746106894176 0.10818716187437 74.922 31 As 0.33428399893527 0.57253893105824 0.60818716187437 74.922 32 As 0.66571600106473 0.07253893105824 0.89181283812563 74.922 33 As 0.97163131956688 0.04175926436158 0.82958417511105 74.922 34 As 0.02836868043312 0.54175926436158 0.67041582488895 74.922 35 As 0.02836868043312 0.95824073563842 0.17041582488895 74.922 36 As 0.97163131956688 0.45824073563842 0.32958417511105 74.922 37 As 0.83662211931250 0.56141946361671 0.90986046763301 74.922 38 As 0.16337788068750 0.06141946361671 0.59013953236699 74.922 39 As 0.16337788068750 0.43858053638329 0.09013953236699 74.922 40 As 0.83662211931250 0.93858053638329 0.40986046763301 74.922 41 In 0.58961828177698 0.25221397203693 0.25731669363784 114.818 42 In 0.41038171822302 0.75221397203693 0.24268330636216 114.818 43 In 0.41038171822302 0.74778602796307 0.74268330636216 114.818 44 In 0.81646471240387 0.25368957054180 0.32429031906725 114.818 45 In 0.18353528759613 0.75368957054180 0.17570968093275 114.818 46 In 0.18353528759613 0.74631042945820 0.67570968093275 114.818 47 In 0.81646471240387 0.24631042945820 0.82429031906725 114.818 48 In 0.09207389258234 0.28443204367949 0.22969830333792 114.818 49 In 0.90792610741766 0.78443204367950 0.27030169666208 114.818 50 In 0.90792610741766 0.71556795632050 0.77030169666208 114.818 51 In 0.09207389258234 0.21556795632050 0.72969830333792 114.818 52 In 0.68199188495657 0.77146768637396 0.33370431113949 114.818 53 In 0.31800811504343 0.27146768637396 0.16629568886051 114.818 54 In 0.31800811504343 0.22853231362604 0.66629568886051 114.818 55 In 0.68199188495657 0.72853231362604 0.83370431113949 114.818 56 In 0.58961828177698 0.24778602796307 0.75731669363784 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.406168763706390 0.000000000000000 0.000000000000000 b 0.000000000000000 14.223087899999999 0.000000000000000 c -0.053171142050725 0.000000000000000 15.840890694052099 Atomic positions (fractional): 1 K 0.14294467472371 0.02013910559483 0.99216470407945 39.098 > 1 2 K 0.14294467472371 0.52013910559483 0.99216470407945 39.098 > 1 3 K 0.85705532527629 0.27013910559483 0.50783529592055 39.098 > 3 4 K 0.85705532527629 0.77013910559483 0.50783529592055 39.098 > 3 5 K 0.85705532527629 0.47986089440517 0.00783529592055 39.098 > 5 6 K 0.85705532527629 0.97986089440517 0.00783529592055 39.098 > 5 7 K 0.14294467472371 0.22986089440517 0.49216470407945 39.098 > 7 8 K 0.14294467472371 0.72986089440517 0.49216470407945 39.098 > 7 9 K 0.65629655394972 0.21711200643486 0.02319788002618 39.098 > 9 10 K 0.65629655394972 0.71711200643486 0.02319788002618 39.098 > 9 11 K 0.34370344605028 0.46711200643486 0.47680211997382 39.098 > 11 12 K 0.34370344605028 0.96711200643486 0.47680211997382 39.098 > 11 13 K 0.34370344605028 0.28288799356514 0.97680211997382 39.098 > 13 14 K 0.34370344605028 0.78288799356514 0.97680211997382 39.098 > 13 15 K 0.65629655394972 0.03288799356514 0.52319788002618 39.098 > 15 16 K 0.65629655394972 0.53288799356514 0.52319788002618 39.098 > 15 17 K 0.91687370458760 0.22682833293729 0.10802784070320 39.098 > 17 18 K 0.91687370458760 0.72682833293729 0.10802784070320 39.098 > 17 19 K 0.08312629541240 0.47682833293729 0.39197215929680 39.098 > 19 20 K 0.08312629541240 0.97682833293729 0.39197215929680 39.098 > 19 21 K 0.08312629541240 0.27317166706271 0.89197215929680 39.098 > 21 22 K 0.08312629541240 0.77317166706271 0.89197215929680 39.098 > 21 23 K 0.91687370458760 0.02317166706271 0.60802784070320 39.098 > 23 24 K 0.91687370458760 0.52317166706271 0.60802784070320 39.098 > 23 25 K 0.43693425968795 0.04051340770590 0.90902595488202 39.098 > 25 26 K 0.43693425968795 0.54051340770590 0.90902595488202 39.098 > 25 27 K 0.56306574031205 0.29051340770590 0.59097404511798 39.098 > 27 28 K 0.56306574031205 0.79051340770590 0.59097404511798 39.098 > 27 29 K 0.56306574031205 0.45948659229410 0.09097404511798 39.098 > 29 30 K 0.56306574031205 0.95948659229410 0.09097404511798 39.098 > 29 31 K 0.43693425968795 0.20948659229410 0.40902595488202 39.098 > 31 32 K 0.43693425968795 0.70948659229410 0.40902595488202 39.098 > 31 33 As 0.24873418791571 0.10214199079369 0.82140574572913 74.922 > 33 34 As 0.24873418791571 0.60214199079369 0.82140574572913 74.922 > 33 35 As 0.24873418791571 0.14785800920631 0.32140574572913 74.922 > 35 36 As 0.24873418791571 0.64785800920631 0.32140574572913 74.922 > 35 37 As 0.75126581208429 0.39785800920631 0.17859425427087 74.922 > 37 38 As 0.75126581208429 0.89785800920631 0.17859425427087 74.922 > 37 39 As 0.52130564970620 0.47923987932976 0.34317159462792 74.922 > 39 40 As 0.52130564970620 0.97923987932976 0.34317159462792 74.922 > 39 41 As 0.47869435029380 0.22923987932976 0.15682840537208 74.922 > 41 42 As 0.47869435029380 0.72923987932976 0.15682840537208 74.922 > 41 43 As 0.47869435029380 0.02076012067024 0.65682840537208 74.922 > 43 44 As 0.47869435029380 0.52076012067024 0.65682840537208 74.922 > 43 45 As 0.52130564970620 0.27076012067024 0.84317159462792 74.922 > 45 46 As 0.52130564970620 0.77076012067024 0.84317159462792 74.922 > 45 47 As 0.74711443011001 0.17785814104802 0.67283139031699 74.922 > 47 48 As 0.74711443011001 0.67785814104802 0.67283139031699 74.922 > 47 49 As 0.25288556988999 0.42785814104802 0.82716860968301 74.922 > 49 50 As 0.25288556988999 0.92785814104802 0.82716860968301 74.922 > 49 51 As 0.25288556988999 0.32214185895198 0.32716860968301 74.922 > 51 52 As 0.25288556988999 0.82214185895198 0.32716860968301 74.922 > 51 53 As 0.74711443011001 0.07214185895198 0.17283139031699 74.922 > 53 54 As 0.74711443011001 0.57214185895198 0.17283139031699 74.922 > 53 55 As 0.66571600106473 0.21373053447088 0.39181283812563 74.922 > 55 56 As 0.66571600106473 0.71373053447088 0.39181283812563 74.922 > 55 57 As 0.75126581208429 0.35214199079369 0.67859425427087 74.922 > 57 58 As 0.75126581208429 0.85214199079369 0.67859425427087 74.922 > 57 59 As 0.33428399893527 0.46373053447088 0.10818716187437 74.922 > 59 60 As 0.33428399893527 0.96373053447088 0.10818716187437 74.922 > 59 61 As 0.33428399893527 0.28626946552912 0.60818716187437 74.922 > 61 62 As 0.33428399893527 0.78626946552912 0.60818716187437 74.922 > 61 63 As 0.66571600106473 0.03626946552912 0.89181283812563 74.922 > 63 64 As 0.66571600106473 0.53626946552912 0.89181283812563 74.922 > 63 65 As 0.97163131956688 0.02087963218079 0.82958417511105 74.922 > 65 66 As 0.97163131956688 0.52087963218079 0.82958417511105 74.922 > 65 67 As 0.02836868043312 0.27087963218079 0.67041582488895 74.922 > 67 68 As 0.02836868043312 0.77087963218079 0.67041582488895 74.922 > 67 69 As 0.02836868043312 0.47912036781921 0.17041582488895 74.922 > 69 70 As 0.02836868043312 0.97912036781921 0.17041582488895 74.922 > 69 71 As 0.97163131956688 0.22912036781921 0.32958417511105 74.922 > 71 72 As 0.97163131956688 0.72912036781921 0.32958417511105 74.922 > 71 73 As 0.83662211931250 0.28070973180835 0.90986046763301 74.922 > 73 74 As 0.83662211931250 0.78070973180835 0.90986046763301 74.922 > 73 75 As 0.16337788068750 0.03070973180835 0.59013953236699 74.922 > 75 76 As 0.16337788068750 0.53070973180835 0.59013953236699 74.922 > 75 77 As 0.16337788068750 0.21929026819165 0.09013953236699 74.922 > 77 78 As 0.16337788068750 0.71929026819165 0.09013953236699 74.922 > 77 79 As 0.83662211931250 0.46929026819165 0.40986046763301 74.922 > 79 80 As 0.83662211931250 0.96929026819165 0.40986046763301 74.922 > 79 81 In 0.58961828177698 0.12610698601846 0.25731669363784 114.818 > 81 82 In 0.58961828177698 0.62610698601846 0.25731669363784 114.818 > 81 83 In 0.41038171822302 0.37610698601846 0.24268330636216 114.818 > 83 84 In 0.41038171822302 0.87610698601846 0.24268330636216 114.818 > 83 85 In 0.41038171822302 0.37389301398154 0.74268330636216 114.818 > 85 86 In 0.41038171822302 0.87389301398154 0.74268330636216 114.818 > 85 87 In 0.81646471240387 0.12684478527090 0.32429031906725 114.818 > 87 88 In 0.81646471240387 0.62684478527090 0.32429031906725 114.818 > 87 89 In 0.18353528759613 0.37684478527090 0.17570968093275 114.818 > 89 90 In 0.18353528759613 0.87684478527090 0.17570968093275 114.818 > 89 91 In 0.18353528759613 0.37315521472910 0.67570968093275 114.818 > 91 92 In 0.18353528759613 0.87315521472910 0.67570968093275 114.818 > 91 93 In 0.81646471240387 0.12315521472910 0.82429031906725 114.818 > 93 94 In 0.81646471240387 0.62315521472910 0.82429031906725 114.818 > 93 95 In 0.09207389258234 0.14221602183975 0.22969830333792 114.818 > 95 96 In 0.09207389258234 0.64221602183975 0.22969830333792 114.818 > 95 97 In 0.90792610741766 0.39221602183975 0.27030169666208 114.818 > 97 98 In 0.90792610741766 0.89221602183975 0.27030169666208 114.818 > 97 99 In 0.90792610741766 0.35778397816025 0.77030169666208 114.818 > 99 100 In 0.90792610741766 0.85778397816025 0.77030169666208 114.818 > 99 101 In 0.09207389258234 0.10778397816025 0.72969830333792 114.818 > 101 102 In 0.09207389258234 0.60778397816025 0.72969830333792 114.818 > 101 103 In 0.68199188495657 0.38573384318698 0.33370431113949 114.818 > 103 104 In 0.68199188495657 0.88573384318698 0.33370431113949 114.818 > 103 105 In 0.31800811504343 0.13573384318698 0.16629568886051 114.818 > 105 106 In 0.31800811504343 0.63573384318698 0.16629568886051 114.818 > 105 107 In 0.31800811504343 0.11426615681302 0.66629568886051 114.818 > 107 108 In 0.31800811504343 0.61426615681302 0.66629568886051 114.818 > 107 109 In 0.68199188495657 0.36426615681302 0.83370431113949 114.818 > 109 110 In 0.68199188495657 0.86426615681302 0.83370431113949 114.818 > 109 111 In 0.58961828177698 0.12389301398154 0.75731669363784 114.818 > 111 112 In 0.58961828177698 0.62389301398154 0.75731669363784 114.818 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.3678143 0.0000000 0.2572631 0.0000000 16.1329178 0.0000000 0.2573833 0.0000000 8.9176802 -------------------------- Born effective charges -------------------------- 1 K 0.9788437 -0.0301379 0.1386799 -0.0735869 0.8802728 0.0948533 0.1678744 0.0946973 2.0159561 2 K 0.9788437 0.0301379 0.1386799 0.0735869 0.8802728 -0.0948533 0.1678744 -0.0946973 2.0159561 3 K 0.9788437 -0.0301379 0.1386799 -0.0735869 0.8802728 0.0948533 0.1678744 0.0946973 2.0159561 4 K 0.9788437 0.0301379 0.1386799 0.0735869 0.8802728 -0.0948533 0.1678744 -0.0946973 2.0159561 5 K 0.9330144 0.0328171 -0.1074114 -0.0007600 0.9872955 0.0037022 -0.2161551 0.0215838 2.0531566 6 K 0.9330144 -0.0328171 -0.1074114 0.0007600 0.9872955 -0.0037022 -0.2161551 -0.0215838 2.0531566 7 K 0.9330144 0.0328171 -0.1074114 -0.0007600 0.9872955 0.0037022 -0.2161551 0.0215838 2.0531566 8 K 0.9330144 -0.0328171 -0.1074114 0.0007600 0.9872955 -0.0037022 -0.2161551 -0.0215838 2.0531566 9 K 1.3733282 0.0128198 0.0971846 -0.0945638 1.4027456 0.0250395 0.2015412 -0.0435646 1.3765976 10 K 1.3733282 -0.0128198 0.0971846 0.0945638 1.4027456 -0.0250395 0.2015412 0.0435646 1.3765976 11 K 1.3733282 0.0128198 0.0971846 -0.0945638 1.4027456 0.0250395 0.2015412 -0.0435646 1.3765976 12 K 1.3733282 -0.0128198 0.0971846 0.0945638 1.4027456 -0.0250395 0.2015412 0.0435646 1.3765976 13 K 1.2123031 0.1121897 -0.1459428 0.2441162 1.2386874 0.0459853 -0.2036367 0.0224965 1.4891031 14 K 1.2123031 -0.1121897 -0.1459428 -0.2441162 1.2386874 -0.0459853 -0.2036367 -0.0224965 1.4891031 15 K 1.2123031 0.1121897 -0.1459428 0.2441162 1.2386874 0.0459853 -0.2036367 0.0224965 1.4891031 16 K 1.2123031 -0.1121897 -0.1459428 -0.2441162 1.2386874 -0.0459853 -0.2036367 -0.0224965 1.4891031 17 As -2.3642145 -0.0717607 -0.1401355 0.0336419 -1.5104282 0.1021696 0.0554228 -0.2765119 -1.7146758 18 As -2.3642145 0.0717607 -0.1401355 -0.0336419 -1.5104282 -0.1021696 0.0554228 0.2765119 -1.7146758 19 As -2.3642145 -0.0717607 -0.1401355 0.0336419 -1.5104282 0.1021696 0.0554228 -0.2765119 -1.7146758 20 As -2.8748544 -0.0612904 -0.1221674 -0.4691339 -2.7508319 0.0734755 -0.0067148 -0.0105085 -1.5223035 21 As -2.8748544 0.0612904 -0.1221674 0.4691339 -2.7508319 -0.0734755 -0.0067148 0.0105085 -1.5223035 22 As -2.8748544 -0.0612904 -0.1221674 -0.4691339 -2.7508319 0.0734755 -0.0067148 -0.0105085 -1.5223035 23 As -2.8748544 0.0612904 -0.1221674 0.4691339 -2.7508319 -0.0734755 -0.0067148 0.0105085 -1.5223035 24 As -1.7815620 0.1795910 0.2458673 -0.0772029 -1.3383830 0.0075496 0.0659971 -0.1308838 -1.5154987 25 As -1.7815620 -0.1795910 0.2458673 0.0772029 -1.3383830 -0.0075496 0.0659971 0.1308838 -1.5154987 26 As -1.7815620 0.1795910 0.2458673 -0.0772029 -1.3383830 0.0075496 0.0659971 -0.1308838 -1.5154987 27 As -1.7815620 -0.1795910 0.2458673 0.0772029 -1.3383830 -0.0075496 0.0659971 0.1308838 -1.5154987 28 As -2.8602118 -0.1878618 0.1320436 0.1583877 -3.0529557 -0.3437016 0.1962200 -0.1475337 -1.8215982 29 As -2.3642145 0.0717607 -0.1401355 -0.0336419 -1.5104282 -0.1021696 0.0554228 0.2765119 -1.7146758 30 As -2.8602118 0.1878618 0.1320436 -0.1583877 -3.0529557 0.3437016 0.1962200 0.1475337 -1.8215982 31 As -2.8602118 -0.1878618 0.1320436 0.1583877 -3.0529557 -0.3437016 0.1962200 -0.1475337 -1.8215982 32 As -2.8602118 0.1878618 0.1320436 -0.1583877 -3.0529557 0.3437016 0.1962200 0.1475337 -1.8215982 33 As -2.8987198 0.0484925 0.1708434 -0.1426576 -3.0177121 -0.0180341 0.0346287 0.0262819 -1.2932975 34 As -2.8987198 -0.0484925 0.1708434 0.1426576 -3.0177121 0.0180341 0.0346287 -0.0262819 -1.2932975 35 As -2.8987198 0.0484925 0.1708434 -0.1426576 -3.0177121 -0.0180341 0.0346287 0.0262819 -1.2932975 36 As -2.8987198 -0.0484925 0.1708434 0.1426576 -3.0177121 0.0180341 0.0346287 -0.0262819 -1.2932975 37 As -2.9277623 -0.1139925 -0.0265950 0.2235542 -2.7825849 -0.1297927 -0.3934233 0.0864354 -2.0939634 38 As -2.9277623 0.1139925 -0.0265950 -0.2235542 -2.7825849 0.1297927 -0.3934233 -0.0864354 -2.0939634 39 As -2.9277623 -0.1139925 -0.0265950 0.2235542 -2.7825849 -0.1297927 -0.3934233 0.0864354 -2.0939634 40 As -2.9277623 0.1139925 -0.0265950 -0.2235542 -2.7825849 0.1297927 -0.3934233 -0.0864354 -2.0939634 41 In 2.6600698 -0.2713478 0.8783021 0.0919133 2.4806991 -0.4437677 0.3054444 -0.0233110 0.7990627 42 In 2.6600698 0.2713478 0.8783021 -0.0919133 2.4806991 0.4437677 0.3054444 0.0233110 0.7990627 43 In 2.6600698 -0.2713478 0.8783021 0.0919133 2.4806991 -0.4437677 0.3054444 -0.0233110 0.7990627 44 In 2.9329056 0.4015806 0.0635901 0.0287455 2.4513676 0.0413835 -0.1272301 0.0990637 0.6485577 45 In 2.9329056 -0.4015806 0.0635901 -0.0287455 2.4513676 -0.0413835 -0.1272301 -0.0990637 0.6485577 46 In 2.9329056 0.4015806 0.0635901 0.0287455 2.4513676 0.0413835 -0.1272301 0.0990637 0.6485577 47 In 2.9329056 -0.4015806 0.0635901 -0.0287455 2.4513676 -0.0413835 -0.1272301 -0.0990637 0.6485577 48 In 2.7875572 -0.1091376 -0.9668019 0.7300131 2.4646655 1.0501647 -0.2163659 0.0882847 0.7734960 49 In 2.7875572 0.1091376 -0.9668019 -0.7300131 2.4646655 -1.0501647 -0.2163659 -0.0882847 0.7734960 50 In 2.7875572 -0.1091376 -0.9668019 0.7300131 2.4646655 1.0501647 -0.2163659 0.0882847 0.7734960 51 In 2.7875572 0.1091376 -0.9668019 -0.7300131 2.4646655 -1.0501647 -0.2163659 -0.0882847 0.7734960 52 In 2.8293028 -0.1381394 -0.2174568 0.6015881 2.5471623 -0.7957418 0.1363973 -0.0719462 0.8054073 53 In 2.8293028 0.1381394 -0.2174568 -0.6015881 2.5471623 0.7957418 0.1363973 0.0719462 0.8054073 54 In 2.8293028 -0.1381394 -0.2174568 0.6015881 2.5471623 -0.7957418 0.1363973 -0.0719462 0.8054073 55 In 2.8293028 0.1381394 -0.2174568 -0.6015881 2.5471623 0.7957418 0.1363973 0.0719462 0.8054073 56 In 2.6600698 0.2713478 0.8783021 -0.0919133 2.4806991 0.4437677 0.3054444 0.0233110 0.7990627 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [-0.0000 0.0000 0.0100] [ 0.0000 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] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 87, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 95, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 103, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 05:01:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:01:20]------------------------- 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 14.406168763706390 0.000000000000000 0.000000000000000 b 0.000000000000000 7.111543950000000 0.000000000000000 c -0.053171142050725 0.000000000000000 15.840890694052099 Atomic positions (fractional): 1 K 0.14294467472371 0.04027821118966 0.99216470407945 39.098 2 K 0.85705532527629 0.54027821118966 0.50783529592055 39.098 3 K 0.85705532527629 0.95972178881034 0.00783529592055 39.098 4 K 0.14294467472371 0.45972178881034 0.49216470407945 39.098 5 K 0.65629655394972 0.43422401286972 0.02319788002618 39.098 6 K 0.34370344605028 0.93422401286972 0.47680211997382 39.098 7 K 0.34370344605028 0.56577598713028 0.97680211997382 39.098 8 K 0.65629655394972 0.06577598713028 0.52319788002618 39.098 9 K 0.91687370458760 0.45365666587458 0.10802784070320 39.098 10 K 0.08312629541240 0.95365666587458 0.39197215929680 39.098 11 K 0.08312629541240 0.54634333412542 0.89197215929680 39.098 12 K 0.91687370458760 0.04634333412542 0.60802784070320 39.098 13 K 0.43693425968795 0.08102681541180 0.90902595488202 39.098 14 K 0.56306574031205 0.58102681541180 0.59097404511798 39.098 15 K 0.56306574031205 0.91897318458820 0.09097404511798 39.098 16 K 0.43693425968795 0.41897318458820 0.40902595488202 39.098 17 As 0.24873418791571 0.20428398158738 0.82140574572913 74.922 18 As 0.24873418791571 0.29571601841262 0.32140574572913 74.922 19 As 0.75126581208429 0.79571601841262 0.17859425427087 74.922 20 As 0.52130564970620 0.95847975865952 0.34317159462792 74.922 21 As 0.47869435029380 0.45847975865952 0.15682840537208 74.922 22 As 0.47869435029380 0.04152024134048 0.65682840537208 74.922 23 As 0.52130564970620 0.54152024134048 0.84317159462792 74.922 24 As 0.74711443011001 0.35571628209604 0.67283139031699 74.922 25 As 0.25288556988999 0.85571628209604 0.82716860968301 74.922 26 As 0.25288556988999 0.64428371790396 0.32716860968301 74.922 27 As 0.74711443011001 0.14428371790396 0.17283139031699 74.922 28 As 0.66571600106473 0.42746106894176 0.39181283812563 74.922 29 As 0.75126581208429 0.70428398158738 0.67859425427087 74.922 30 As 0.33428399893527 0.92746106894176 0.10818716187437 74.922 31 As 0.33428399893527 0.57253893105824 0.60818716187437 74.922 32 As 0.66571600106473 0.07253893105824 0.89181283812563 74.922 33 As 0.97163131956688 0.04175926436158 0.82958417511105 74.922 34 As 0.02836868043312 0.54175926436158 0.67041582488895 74.922 35 As 0.02836868043312 0.95824073563842 0.17041582488895 74.922 36 As 0.97163131956688 0.45824073563842 0.32958417511105 74.922 37 As 0.83662211931250 0.56141946361671 0.90986046763301 74.922 38 As 0.16337788068750 0.06141946361671 0.59013953236699 74.922 39 As 0.16337788068750 0.43858053638329 0.09013953236699 74.922 40 As 0.83662211931250 0.93858053638329 0.40986046763301 74.922 41 In 0.58961828177698 0.25221397203693 0.25731669363784 114.818 42 In 0.41038171822302 0.75221397203693 0.24268330636216 114.818 43 In 0.41038171822302 0.74778602796307 0.74268330636216 114.818 44 In 0.81646471240387 0.25368957054180 0.32429031906725 114.818 45 In 0.18353528759613 0.75368957054180 0.17570968093275 114.818 46 In 0.18353528759613 0.74631042945820 0.67570968093275 114.818 47 In 0.81646471240387 0.24631042945820 0.82429031906725 114.818 48 In 0.09207389258234 0.28443204367949 0.22969830333792 114.818 49 In 0.90792610741766 0.78443204367950 0.27030169666208 114.818 50 In 0.90792610741766 0.71556795632050 0.77030169666208 114.818 51 In 0.09207389258234 0.21556795632050 0.72969830333792 114.818 52 In 0.68199188495657 0.77146768637396 0.33370431113949 114.818 53 In 0.31800811504343 0.27146768637396 0.16629568886051 114.818 54 In 0.31800811504343 0.22853231362604 0.66629568886051 114.818 55 In 0.68199188495657 0.72853231362604 0.83370431113949 114.818 56 In 0.58961828177698 0.24778602796307 0.75731669363784 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.406168763706390 0.000000000000000 0.000000000000000 b 0.000000000000000 14.223087899999999 0.000000000000000 c -0.053171142050725 0.000000000000000 15.840890694052099 Atomic positions (fractional): 1 K 0.14294467472371 0.02013910559483 0.99216470407945 39.098 > 1 2 K 0.14294467472371 0.52013910559483 0.99216470407945 39.098 > 1 3 K 0.85705532527629 0.27013910559483 0.50783529592055 39.098 > 3 4 K 0.85705532527629 0.77013910559483 0.50783529592055 39.098 > 3 5 K 0.85705532527629 0.47986089440517 0.00783529592055 39.098 > 5 6 K 0.85705532527629 0.97986089440517 0.00783529592055 39.098 > 5 7 K 0.14294467472371 0.22986089440517 0.49216470407945 39.098 > 7 8 K 0.14294467472371 0.72986089440517 0.49216470407945 39.098 > 7 9 K 0.65629655394972 0.21711200643486 0.02319788002618 39.098 > 9 10 K 0.65629655394972 0.71711200643486 0.02319788002618 39.098 > 9 11 K 0.34370344605028 0.46711200643486 0.47680211997382 39.098 > 11 12 K 0.34370344605028 0.96711200643486 0.47680211997382 39.098 > 11 13 K 0.34370344605028 0.28288799356514 0.97680211997382 39.098 > 13 14 K 0.34370344605028 0.78288799356514 0.97680211997382 39.098 > 13 15 K 0.65629655394972 0.03288799356514 0.52319788002618 39.098 > 15 16 K 0.65629655394972 0.53288799356514 0.52319788002618 39.098 > 15 17 K 0.91687370458760 0.22682833293729 0.10802784070320 39.098 > 17 18 K 0.91687370458760 0.72682833293729 0.10802784070320 39.098 > 17 19 K 0.08312629541240 0.47682833293729 0.39197215929680 39.098 > 19 20 K 0.08312629541240 0.97682833293729 0.39197215929680 39.098 > 19 21 K 0.08312629541240 0.27317166706271 0.89197215929680 39.098 > 21 22 K 0.08312629541240 0.77317166706271 0.89197215929680 39.098 > 21 23 K 0.91687370458760 0.02317166706271 0.60802784070320 39.098 > 23 24 K 0.91687370458760 0.52317166706271 0.60802784070320 39.098 > 23 25 K 0.43693425968795 0.04051340770590 0.90902595488202 39.098 > 25 26 K 0.43693425968795 0.54051340770590 0.90902595488202 39.098 > 25 27 K 0.56306574031205 0.29051340770590 0.59097404511798 39.098 > 27 28 K 0.56306574031205 0.79051340770590 0.59097404511798 39.098 > 27 29 K 0.56306574031205 0.45948659229410 0.09097404511798 39.098 > 29 30 K 0.56306574031205 0.95948659229410 0.09097404511798 39.098 > 29 31 K 0.43693425968795 0.20948659229410 0.40902595488202 39.098 > 31 32 K 0.43693425968795 0.70948659229410 0.40902595488202 39.098 > 31 33 As 0.24873418791571 0.10214199079369 0.82140574572913 74.922 > 33 34 As 0.24873418791571 0.60214199079369 0.82140574572913 74.922 > 33 35 As 0.24873418791571 0.14785800920631 0.32140574572913 74.922 > 35 36 As 0.24873418791571 0.64785800920631 0.32140574572913 74.922 > 35 37 As 0.75126581208429 0.39785800920631 0.17859425427087 74.922 > 37 38 As 0.75126581208429 0.89785800920631 0.17859425427087 74.922 > 37 39 As 0.52130564970620 0.47923987932976 0.34317159462792 74.922 > 39 40 As 0.52130564970620 0.97923987932976 0.34317159462792 74.922 > 39 41 As 0.47869435029380 0.22923987932976 0.15682840537208 74.922 > 41 42 As 0.47869435029380 0.72923987932976 0.15682840537208 74.922 > 41 43 As 0.47869435029380 0.02076012067024 0.65682840537208 74.922 > 43 44 As 0.47869435029380 0.52076012067024 0.65682840537208 74.922 > 43 45 As 0.52130564970620 0.27076012067024 0.84317159462792 74.922 > 45 46 As 0.52130564970620 0.77076012067024 0.84317159462792 74.922 > 45 47 As 0.74711443011001 0.17785814104802 0.67283139031699 74.922 > 47 48 As 0.74711443011001 0.67785814104802 0.67283139031699 74.922 > 47 49 As 0.25288556988999 0.42785814104802 0.82716860968301 74.922 > 49 50 As 0.25288556988999 0.92785814104802 0.82716860968301 74.922 > 49 51 As 0.25288556988999 0.32214185895198 0.32716860968301 74.922 > 51 52 As 0.25288556988999 0.82214185895198 0.32716860968301 74.922 > 51 53 As 0.74711443011001 0.07214185895198 0.17283139031699 74.922 > 53 54 As 0.74711443011001 0.57214185895198 0.17283139031699 74.922 > 53 55 As 0.66571600106473 0.21373053447088 0.39181283812563 74.922 > 55 56 As 0.66571600106473 0.71373053447088 0.39181283812563 74.922 > 55 57 As 0.75126581208429 0.35214199079369 0.67859425427087 74.922 > 57 58 As 0.75126581208429 0.85214199079369 0.67859425427087 74.922 > 57 59 As 0.33428399893527 0.46373053447088 0.10818716187437 74.922 > 59 60 As 0.33428399893527 0.96373053447088 0.10818716187437 74.922 > 59 61 As 0.33428399893527 0.28626946552912 0.60818716187437 74.922 > 61 62 As 0.33428399893527 0.78626946552912 0.60818716187437 74.922 > 61 63 As 0.66571600106473 0.03626946552912 0.89181283812563 74.922 > 63 64 As 0.66571600106473 0.53626946552912 0.89181283812563 74.922 > 63 65 As 0.97163131956688 0.02087963218079 0.82958417511105 74.922 > 65 66 As 0.97163131956688 0.52087963218079 0.82958417511105 74.922 > 65 67 As 0.02836868043312 0.27087963218079 0.67041582488895 74.922 > 67 68 As 0.02836868043312 0.77087963218079 0.67041582488895 74.922 > 67 69 As 0.02836868043312 0.47912036781921 0.17041582488895 74.922 > 69 70 As 0.02836868043312 0.97912036781921 0.17041582488895 74.922 > 69 71 As 0.97163131956688 0.22912036781921 0.32958417511105 74.922 > 71 72 As 0.97163131956688 0.72912036781921 0.32958417511105 74.922 > 71 73 As 0.83662211931250 0.28070973180835 0.90986046763301 74.922 > 73 74 As 0.83662211931250 0.78070973180835 0.90986046763301 74.922 > 73 75 As 0.16337788068750 0.03070973180835 0.59013953236699 74.922 > 75 76 As 0.16337788068750 0.53070973180835 0.59013953236699 74.922 > 75 77 As 0.16337788068750 0.21929026819165 0.09013953236699 74.922 > 77 78 As 0.16337788068750 0.71929026819165 0.09013953236699 74.922 > 77 79 As 0.83662211931250 0.46929026819165 0.40986046763301 74.922 > 79 80 As 0.83662211931250 0.96929026819165 0.40986046763301 74.922 > 79 81 In 0.58961828177698 0.12610698601846 0.25731669363784 114.818 > 81 82 In 0.58961828177698 0.62610698601846 0.25731669363784 114.818 > 81 83 In 0.41038171822302 0.37610698601846 0.24268330636216 114.818 > 83 84 In 0.41038171822302 0.87610698601846 0.24268330636216 114.818 > 83 85 In 0.41038171822302 0.37389301398154 0.74268330636216 114.818 > 85 86 In 0.41038171822302 0.87389301398154 0.74268330636216 114.818 > 85 87 In 0.81646471240387 0.12684478527090 0.32429031906725 114.818 > 87 88 In 0.81646471240387 0.62684478527090 0.32429031906725 114.818 > 87 89 In 0.18353528759613 0.37684478527090 0.17570968093275 114.818 > 89 90 In 0.18353528759613 0.87684478527090 0.17570968093275 114.818 > 89 91 In 0.18353528759613 0.37315521472910 0.67570968093275 114.818 > 91 92 In 0.18353528759613 0.87315521472910 0.67570968093275 114.818 > 91 93 In 0.81646471240387 0.12315521472910 0.82429031906725 114.818 > 93 94 In 0.81646471240387 0.62315521472910 0.82429031906725 114.818 > 93 95 In 0.09207389258234 0.14221602183975 0.22969830333792 114.818 > 95 96 In 0.09207389258234 0.64221602183975 0.22969830333792 114.818 > 95 97 In 0.90792610741766 0.39221602183975 0.27030169666208 114.818 > 97 98 In 0.90792610741766 0.89221602183975 0.27030169666208 114.818 > 97 99 In 0.90792610741766 0.35778397816025 0.77030169666208 114.818 > 99 100 In 0.90792610741766 0.85778397816025 0.77030169666208 114.818 > 99 101 In 0.09207389258234 0.10778397816025 0.72969830333792 114.818 > 101 102 In 0.09207389258234 0.60778397816025 0.72969830333792 114.818 > 101 103 In 0.68199188495657 0.38573384318698 0.33370431113949 114.818 > 103 104 In 0.68199188495657 0.88573384318698 0.33370431113949 114.818 > 103 105 In 0.31800811504343 0.13573384318698 0.16629568886051 114.818 > 105 106 In 0.31800811504343 0.63573384318698 0.16629568886051 114.818 > 105 107 In 0.31800811504343 0.11426615681302 0.66629568886051 114.818 > 107 108 In 0.31800811504343 0.61426615681302 0.66629568886051 114.818 > 107 109 In 0.68199188495657 0.36426615681302 0.83370431113949 114.818 > 109 110 In 0.68199188495657 0.86426615681302 0.83370431113949 114.818 > 109 111 In 0.58961828177698 0.12389301398154 0.75731669363784 114.818 > 111 112 In 0.58961828177698 0.62389301398154 0.75731669363784 114.818 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.3678143 0.0000000 0.2572631 0.0000000 16.1329178 0.0000000 0.2573833 0.0000000 8.9176802 -------------------------- Born effective charges -------------------------- 1 K 0.9788437 -0.0301379 0.1386799 -0.0735869 0.8802728 0.0948533 0.1678744 0.0946973 2.0159561 2 K 0.9788437 0.0301379 0.1386799 0.0735869 0.8802728 -0.0948533 0.1678744 -0.0946973 2.0159561 3 K 0.9788437 -0.0301379 0.1386799 -0.0735869 0.8802728 0.0948533 0.1678744 0.0946973 2.0159561 4 K 0.9788437 0.0301379 0.1386799 0.0735869 0.8802728 -0.0948533 0.1678744 -0.0946973 2.0159561 5 K 0.9330144 0.0328171 -0.1074114 -0.0007600 0.9872955 0.0037022 -0.2161551 0.0215838 2.0531566 6 K 0.9330144 -0.0328171 -0.1074114 0.0007600 0.9872955 -0.0037022 -0.2161551 -0.0215838 2.0531566 7 K 0.9330144 0.0328171 -0.1074114 -0.0007600 0.9872955 0.0037022 -0.2161551 0.0215838 2.0531566 8 K 0.9330144 -0.0328171 -0.1074114 0.0007600 0.9872955 -0.0037022 -0.2161551 -0.0215838 2.0531566 9 K 1.3733282 0.0128198 0.0971846 -0.0945638 1.4027456 0.0250395 0.2015412 -0.0435646 1.3765976 10 K 1.3733282 -0.0128198 0.0971846 0.0945638 1.4027456 -0.0250395 0.2015412 0.0435646 1.3765976 11 K 1.3733282 0.0128198 0.0971846 -0.0945638 1.4027456 0.0250395 0.2015412 -0.0435646 1.3765976 12 K 1.3733282 -0.0128198 0.0971846 0.0945638 1.4027456 -0.0250395 0.2015412 0.0435646 1.3765976 13 K 1.2123031 0.1121897 -0.1459428 0.2441162 1.2386874 0.0459853 -0.2036367 0.0224965 1.4891031 14 K 1.2123031 -0.1121897 -0.1459428 -0.2441162 1.2386874 -0.0459853 -0.2036367 -0.0224965 1.4891031 15 K 1.2123031 0.1121897 -0.1459428 0.2441162 1.2386874 0.0459853 -0.2036367 0.0224965 1.4891031 16 K 1.2123031 -0.1121897 -0.1459428 -0.2441162 1.2386874 -0.0459853 -0.2036367 -0.0224965 1.4891031 17 As -2.3642145 -0.0717607 -0.1401355 0.0336419 -1.5104282 0.1021696 0.0554228 -0.2765119 -1.7146758 18 As -2.3642145 0.0717607 -0.1401355 -0.0336419 -1.5104282 -0.1021696 0.0554228 0.2765119 -1.7146758 19 As -2.3642145 -0.0717607 -0.1401355 0.0336419 -1.5104282 0.1021696 0.0554228 -0.2765119 -1.7146758 20 As -2.8748544 -0.0612904 -0.1221674 -0.4691339 -2.7508319 0.0734755 -0.0067148 -0.0105085 -1.5223035 21 As -2.8748544 0.0612904 -0.1221674 0.4691339 -2.7508319 -0.0734755 -0.0067148 0.0105085 -1.5223035 22 As -2.8748544 -0.0612904 -0.1221674 -0.4691339 -2.7508319 0.0734755 -0.0067148 -0.0105085 -1.5223035 23 As -2.8748544 0.0612904 -0.1221674 0.4691339 -2.7508319 -0.0734755 -0.0067148 0.0105085 -1.5223035 24 As -1.7815620 0.1795910 0.2458673 -0.0772029 -1.3383830 0.0075496 0.0659971 -0.1308838 -1.5154987 25 As -1.7815620 -0.1795910 0.2458673 0.0772029 -1.3383830 -0.0075496 0.0659971 0.1308838 -1.5154987 26 As -1.7815620 0.1795910 0.2458673 -0.0772029 -1.3383830 0.0075496 0.0659971 -0.1308838 -1.5154987 27 As -1.7815620 -0.1795910 0.2458673 0.0772029 -1.3383830 -0.0075496 0.0659971 0.1308838 -1.5154987 28 As -2.8602118 -0.1878618 0.1320436 0.1583877 -3.0529557 -0.3437016 0.1962200 -0.1475337 -1.8215982 29 As -2.3642145 0.0717607 -0.1401355 -0.0336419 -1.5104282 -0.1021696 0.0554228 0.2765119 -1.7146758 30 As -2.8602118 0.1878618 0.1320436 -0.1583877 -3.0529557 0.3437016 0.1962200 0.1475337 -1.8215982 31 As -2.8602118 -0.1878618 0.1320436 0.1583877 -3.0529557 -0.3437016 0.1962200 -0.1475337 -1.8215982 32 As -2.8602118 0.1878618 0.1320436 -0.1583877 -3.0529557 0.3437016 0.1962200 0.1475337 -1.8215982 33 As -2.8987198 0.0484925 0.1708434 -0.1426576 -3.0177121 -0.0180341 0.0346287 0.0262819 -1.2932975 34 As -2.8987198 -0.0484925 0.1708434 0.1426576 -3.0177121 0.0180341 0.0346287 -0.0262819 -1.2932975 35 As -2.8987198 0.0484925 0.1708434 -0.1426576 -3.0177121 -0.0180341 0.0346287 0.0262819 -1.2932975 36 As -2.8987198 -0.0484925 0.1708434 0.1426576 -3.0177121 0.0180341 0.0346287 -0.0262819 -1.2932975 37 As -2.9277623 -0.1139925 -0.0265950 0.2235542 -2.7825849 -0.1297927 -0.3934233 0.0864354 -2.0939634 38 As -2.9277623 0.1139925 -0.0265950 -0.2235542 -2.7825849 0.1297927 -0.3934233 -0.0864354 -2.0939634 39 As -2.9277623 -0.1139925 -0.0265950 0.2235542 -2.7825849 -0.1297927 -0.3934233 0.0864354 -2.0939634 40 As -2.9277623 0.1139925 -0.0265950 -0.2235542 -2.7825849 0.1297927 -0.3934233 -0.0864354 -2.0939634 41 In 2.6600698 -0.2713478 0.8783021 0.0919133 2.4806991 -0.4437677 0.3054444 -0.0233110 0.7990627 42 In 2.6600698 0.2713478 0.8783021 -0.0919133 2.4806991 0.4437677 0.3054444 0.0233110 0.7990627 43 In 2.6600698 -0.2713478 0.8783021 0.0919133 2.4806991 -0.4437677 0.3054444 -0.0233110 0.7990627 44 In 2.9329056 0.4015806 0.0635901 0.0287455 2.4513676 0.0413835 -0.1272301 0.0990637 0.6485577 45 In 2.9329056 -0.4015806 0.0635901 -0.0287455 2.4513676 -0.0413835 -0.1272301 -0.0990637 0.6485577 46 In 2.9329056 0.4015806 0.0635901 0.0287455 2.4513676 0.0413835 -0.1272301 0.0990637 0.6485577 47 In 2.9329056 -0.4015806 0.0635901 -0.0287455 2.4513676 -0.0413835 -0.1272301 -0.0990637 0.6485577 48 In 2.7875572 -0.1091376 -0.9668019 0.7300131 2.4646655 1.0501647 -0.2163659 0.0882847 0.7734960 49 In 2.7875572 0.1091376 -0.9668019 -0.7300131 2.4646655 -1.0501647 -0.2163659 -0.0882847 0.7734960 50 In 2.7875572 -0.1091376 -0.9668019 0.7300131 2.4646655 1.0501647 -0.2163659 0.0882847 0.7734960 51 In 2.7875572 0.1091376 -0.9668019 -0.7300131 2.4646655 -1.0501647 -0.2163659 -0.0882847 0.7734960 52 In 2.8293028 -0.1381394 -0.2174568 0.6015881 2.5471623 -0.7957418 0.1363973 -0.0719462 0.8054073 53 In 2.8293028 0.1381394 -0.2174568 -0.6015881 2.5471623 0.7957418 0.1363973 0.0719462 0.8054073 54 In 2.8293028 -0.1381394 -0.2174568 0.6015881 2.5471623 -0.7957418 0.1363973 -0.0719462 0.8054073 55 In 2.8293028 0.1381394 -0.2174568 -0.6015881 2.5471623 0.7957418 0.1363973 0.0719462 0.8054073 56 In 2.6600698 0.2713478 0.8783021 -0.0919133 2.4806991 0.4437677 0.3054444 0.0233110 0.7990627 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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: 0.35, Number of G-points: 309, 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 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 0.730 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.247 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.252 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 4.980 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.270 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.367 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.526 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.684 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.024 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.107 ( 0.000 0.000 0.000) 0.000 6.223 ( 0.000 0.000 0.000) 0.000 6.226 ( 0.000 0.000 0.000) 0.000 6.235 ( 0.000 0.000 0.000) 0.000 6.302 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 0.000 0.000) 0.000 6.337 ( 0.000 0.000 0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.701 ( 0.000 0.000 0.000) 0.000 6.703 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.729 ( 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: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 16.519 0.000 -1.565) 16.593 0.435 ( 18.466 0.000 -5.001) 19.131 0.743 ( -12.325 0.000 1.212) 12.385 0.769 ( 26.824 0.000 0.984) 26.842 0.847 ( 6.171 0.000 1.018) 6.255 0.913 ( -10.846 0.000 2.776) 11.196 0.961 ( 4.276 0.000 -3.132) 5.301 1.104 ( -10.724 0.000 -2.259) 10.959 1.118 ( 3.338 0.000 0.281) 3.350 1.208 ( -7.757 0.000 0.177) 7.759 1.239 ( -2.028 0.000 1.051) 2.284 1.259 ( -3.374 0.000 2.671) 4.303 1.360 ( -2.151 0.000 -0.736) 2.274 1.418 ( 4.679 0.000 0.217) 4.684 1.436 ( 4.350 0.000 -2.077) 4.821 1.456 ( -12.168 0.000 1.359) 12.243 1.482 ( 0.532 0.000 0.537) 0.756 1.525 ( -1.048 0.000 0.993) 1.444 1.638 ( 1.905 0.000 1.242) 2.274 1.649 ( 4.643 0.000 -1.588) 4.907 1.660 ( 6.744 0.000 -2.471) 7.183 1.701 ( 1.578 0.000 1.502) 2.178 1.751 ( -0.172 0.000 -0.211) 0.272 1.777 ( 1.563 0.000 -1.408) 2.104 1.814 ( -3.147 0.000 -1.996) 3.726 1.829 ( 3.795 0.000 -0.445) 3.821 1.883 ( 4.607 0.000 0.525) 4.637 1.906 ( -4.333 0.000 1.842) 4.708 1.914 ( -0.298 0.000 0.825) 0.877 1.935 ( 2.370 0.000 -1.311) 2.708 1.962 ( -3.611 0.000 2.317) 4.291 2.020 ( -6.862 0.000 1.603) 7.047 2.084 ( 1.046 0.000 2.741) 2.934 2.095 ( -1.799 0.000 -4.927) 5.245 2.111 ( -2.265 0.000 -1.163) 2.546 2.193 ( -3.055 0.000 1.766) 3.528 2.209 ( -2.446 0.000 0.296) 2.464 2.236 ( 1.555 0.000 -0.324) 1.589 2.266 ( 2.766 0.000 -0.369) 2.791 2.299 ( -1.860 0.000 -0.383) 1.899 2.316 ( 0.260 0.000 -0.255) 0.365 2.322 ( 2.086 0.000 -0.777) 2.226 2.361 ( 3.740 0.000 0.933) 3.854 2.364 ( -0.079 0.000 0.150) 0.170 2.375 ( 2.067 0.000 -0.327) 2.093 2.424 ( -1.394 0.000 1.351) 1.941 2.446 ( -0.503 0.000 -2.762) 2.807 2.461 ( -1.031 0.000 0.623) 1.204 2.475 ( -1.522 0.000 0.373) 1.567 2.479 ( -2.638 0.000 1.552) 3.061 2.506 ( 2.079 0.000 -0.359) 2.110 2.541 ( 0.374 0.000 1.172) 1.230 2.542 ( -0.076 0.000 0.267) 0.277 2.561 ( -0.834 0.000 -0.805) 1.159 2.624 ( -0.166 0.000 1.247) 1.258 2.628 ( -0.265 0.000 0.613) 0.668 2.675 ( -0.763 0.000 1.039) 1.289 2.686 ( 1.592 0.000 -3.219) 3.591 2.738 ( -1.164 0.000 1.636) 2.008 2.771 ( 1.736 0.000 -2.592) 3.120 2.778 ( -0.052 0.000 0.376) 0.380 2.815 ( -2.510 0.000 -0.892) 2.664 2.827 ( 0.234 0.000 -0.833) 0.865 2.871 ( -2.941 0.000 -0.245) 2.952 2.916 ( -0.613 0.000 1.322) 1.457 2.934 ( -1.490 0.000 1.284) 1.967 2.956 ( -0.042 0.000 -0.803) 0.804 2.956 ( 2.664 0.000 -2.062) 3.369 2.994 ( 0.859 0.000 1.724) 1.926 3.022 ( -0.812 0.000 -0.025) 0.812 3.063 ( 1.631 0.000 2.190) 2.731 3.079 ( -0.053 0.000 -0.928) 0.930 3.092 ( 1.552 0.000 -0.322) 1.585 3.132 ( -0.106 0.000 -0.325) 0.341 3.170 ( -2.773 0.000 0.142) 2.777 3.215 ( 2.358 0.000 -0.053) 2.359 3.248 ( -1.102 0.000 -0.112) 1.107 3.291 ( 2.384 0.000 0.891) 2.545 3.314 ( -1.627 0.000 -0.725) 1.782 3.354 ( -0.946 0.000 -1.278) 1.590 3.360 ( -5.751 0.000 2.190) 6.154 3.396 ( -2.319 0.000 -0.546) 2.383 3.489 ( -3.801 0.000 -2.163) 4.373 3.505 ( -0.840 0.000 -1.241) 1.498 3.587 ( 4.720 0.000 -3.359) 5.793 3.587 ( -1.756 0.000 2.881) 3.374 3.605 ( -1.307 0.000 1.319) 1.857 3.642 ( 3.045 0.000 2.151) 3.728 3.658 ( 2.142 0.000 -1.957) 2.901 3.687 ( -0.104 0.000 -0.510) 0.521 3.769 ( 2.704 0.000 -4.099) 4.911 3.796 ( 5.840 0.000 7.417) 9.440 3.831 ( 2.347 0.000 -0.513) 2.402 3.876 ( -3.300 0.000 -2.260) 4.000 3.878 ( -3.807 0.000 3.498) 5.170 3.944 ( -2.892 0.000 3.304) 4.391 4.051 ( 0.910 0.000 -3.176) 3.304 4.079 ( -1.724 0.000 1.823) 2.509 4.091 ( -1.749 0.000 -1.145) 2.091 4.123 ( 1.925 0.000 1.037) 2.187 4.166 ( 4.726 0.000 -3.635) 5.962 4.228 ( 0.552 0.000 1.885) 1.964 4.233 ( -2.065 0.000 -1.328) 2.455 4.289 ( 1.321 0.000 -0.854) 1.573 4.330 ( -1.715 0.000 2.654) 3.160 4.388 ( 1.433 0.000 -0.534) 1.529 4.569 ( 0.864 0.000 -0.369) 0.939 4.572 ( 6.712 0.000 1.173) 6.813 4.638 ( -3.512 0.000 -0.160) 3.516 4.708 ( -2.595 0.000 -0.941) 2.761 4.749 ( -1.520 0.000 1.030) 1.836 4.786 ( -0.777 0.000 -0.584) 0.972 4.812 ( 0.143 0.000 0.277) 0.312 4.842 ( 2.990 0.000 -0.604) 3.051 4.887 ( -0.318 0.000 0.374) 0.491 4.900 ( 0.253 0.000 -0.227) 0.340 4.936 ( 0.633 0.000 0.358) 0.727 4.962 ( 1.047 0.000 -0.668) 1.242 4.978 ( -0.113 0.000 -0.106) 0.154 4.978 ( -0.303 0.000 0.453) 0.545 5.051 ( 0.125 0.000 -0.074) 0.145 5.073 ( 0.588 0.000 -0.720) 0.930 5.081 ( 1.653 0.000 0.153) 1.660 5.096 ( 2.308 0.000 0.334) 2.332 5.199 ( -2.023 0.000 0.799) 2.175 5.201 ( -4.610 0.000 -0.148) 4.613 5.257 ( -0.734 0.000 -0.743) 1.044 5.290 ( 0.971 0.000 -0.596) 1.139 5.312 ( -1.307 0.000 -0.551) 1.418 5.337 ( -0.332 0.000 1.328) 1.369 5.358 ( 0.363 0.000 -0.509) 0.625 5.369 ( -2.523 0.000 0.839) 2.659 5.389 ( -0.774 0.000 -0.758) 1.083 5.435 ( 1.410 0.000 0.516) 1.501 5.441 ( 0.292 0.000 -0.436) 0.525 5.450 ( -0.687 0.000 -0.270) 0.738 5.540 ( 1.281 0.000 -0.052) 1.282 5.560 ( 1.977 0.000 -0.008) 1.978 5.614 ( 1.976 0.000 0.393) 2.015 5.616 ( 2.256 0.000 -0.011) 2.256 5.659 ( 1.404 0.000 0.742) 1.588 5.673 ( -1.756 0.000 -0.318) 1.785 5.693 ( 0.466 0.000 -0.138) 0.486 5.706 ( 1.941 0.000 0.011) 1.941 5.756 ( -1.202 0.000 -0.456) 1.285 5.787 ( -0.316 0.000 0.399) 0.509 5.795 ( -1.701 0.000 0.704) 1.841 5.819 ( -1.023 0.000 0.098) 1.028 5.890 ( 1.472 0.000 -1.819) 2.340 5.930 ( -1.852 0.000 1.896) 2.650 6.003 ( 0.601 0.000 0.395) 0.719 6.019 ( -0.131 0.000 -0.053) 0.141 6.039 ( 1.568 0.000 -0.489) 1.642 6.047 ( 0.973 0.000 0.312) 1.022 6.074 ( -0.536 0.000 -0.039) 0.537 6.101 ( -0.348 0.000 0.108) 0.365 6.224 ( 0.066 0.000 0.839) 0.842 6.230 ( -0.531 0.000 -2.251) 2.313 6.237 ( 0.938 0.000 -0.376) 1.010 6.296 ( -0.853 0.000 0.605) 1.046 6.309 ( -1.329 0.000 -0.378) 1.382 6.324 ( 0.030 0.000 -0.103) 0.107 6.352 ( -0.151 0.000 0.113) 0.189 6.417 ( -0.477 0.000 -0.928) 1.044 6.704 ( 0.194 0.000 -0.045) 0.199 6.709 ( 0.155 0.000 0.021) 0.156 6.712 ( -0.126 0.000 0.018) 0.127 6.727 ( -0.150 0.000 0.019) 0.151 ======================= Grid point 3 (3/20) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 0.000 15.084 0.000) 15.084 0.368 ( 0.000 17.718 0.000) 17.718 0.645 ( 0.000 30.359 0.000) 30.359 0.859 ( 0.000 8.356 0.000) 8.356 0.913 ( 0.000 4.994 0.000) 4.994 0.985 ( 0.000 5.207 0.000) 5.207 1.134 ( 0.000 -2.249 0.000) 2.249 1.189 ( 0.000 1.932 0.000) 1.932 1.232 ( 0.000 -1.657 0.000) 1.657 1.278 ( 0.000 0.654 0.000) 0.654 1.292 ( 0.000 0.038 0.000) 0.038 1.301 ( 0.000 1.227 0.000) 1.227 1.335 ( 0.000 1.420 0.000) 1.420 1.358 ( 0.000 0.367 0.000) 0.367 1.405 ( 0.000 1.827 0.000) 1.827 1.410 ( 0.000 -0.065 0.000) 0.065 1.418 ( 0.000 3.025 0.000) 3.025 1.581 ( 0.000 -1.075 0.000) 1.075 1.586 ( 0.000 -1.322 0.000) 1.322 1.587 ( 0.000 -2.050 0.000) 2.050 1.684 ( 0.000 0.884 0.000) 0.884 1.700 ( 0.000 0.789 0.000) 0.789 1.722 ( 0.000 0.280 0.000) 0.280 1.774 ( 0.000 1.345 0.000) 1.345 1.794 ( 0.000 3.198 0.000) 3.198 1.861 ( 0.000 -1.369 0.000) 1.369 1.903 ( 0.000 -0.092 0.000) 0.092 1.905 ( 0.000 3.165 0.000) 3.165 1.949 ( 0.000 -0.190 0.000) 0.190 1.980 ( 0.000 0.341 0.000) 0.341 2.010 ( 0.000 -0.295 0.000) 0.295 2.024 ( 0.000 -0.806 0.000) 0.806 2.113 ( 0.000 -1.450 0.000) 1.450 2.115 ( 0.000 -1.203 0.000) 1.203 2.135 ( 0.000 -3.570 0.000) 3.570 2.153 ( 0.000 -0.219 0.000) 0.219 2.207 ( 0.000 -4.491 0.000) 4.491 2.210 ( 0.000 -5.406 0.000) 5.406 2.231 ( 0.000 -0.200 0.000) 0.200 2.278 ( 0.000 -2.075 0.000) 2.075 2.281 ( 0.000 -0.506 0.000) 0.506 2.297 ( 0.000 -2.700 0.000) 2.700 2.298 ( 0.000 0.570 0.000) 0.570 2.342 ( 0.000 -0.945 0.000) 0.945 2.371 ( 0.000 -3.932 0.000) 3.932 2.375 ( 0.000 0.533 0.000) 0.533 2.422 ( 0.000 -2.878 0.000) 2.878 2.425 ( 0.000 0.416 0.000) 0.416 2.488 ( 0.000 -3.192 0.000) 3.192 2.513 ( 0.000 0.492 0.000) 0.492 2.524 ( 0.000 0.955 0.000) 0.955 2.535 ( 0.000 -2.553 0.000) 2.553 2.595 ( 0.000 0.632 0.000) 0.632 2.598 ( 0.000 0.135 0.000) 0.135 2.628 ( 0.000 0.704 0.000) 0.704 2.653 ( 0.000 0.202 0.000) 0.202 2.684 ( 0.000 4.389 0.000) 4.389 2.686 ( 0.000 -2.092 0.000) 2.092 2.715 ( 0.000 -0.219 0.000) 0.219 2.752 ( 0.000 -2.450 0.000) 2.450 2.795 ( 0.000 1.601 0.000) 1.601 2.815 ( 0.000 1.946 0.000) 1.946 2.888 ( 0.000 -3.461 0.000) 3.461 2.896 ( 0.000 1.025 0.000) 1.025 2.921 ( 0.000 -0.654 0.000) 0.654 2.924 ( 0.000 -1.089 0.000) 1.089 2.948 ( 0.000 0.027 0.000) 0.027 2.956 ( 0.000 -0.752 0.000) 0.752 2.986 ( 0.000 -0.062 0.000) 0.062 3.001 ( 0.000 1.260 0.000) 1.260 3.032 ( 0.000 0.051 0.000) 0.051 3.067 ( 0.000 -1.957 0.000) 1.957 3.113 ( 0.000 0.552 0.000) 0.552 3.133 ( 0.000 -0.710 0.000) 0.710 3.163 ( 0.000 -2.312 0.000) 2.312 3.250 ( 0.000 2.527 0.000) 2.527 3.254 ( 0.000 0.186 0.000) 0.186 3.305 ( 0.000 -2.372 0.000) 2.372 3.314 ( 0.000 -1.106 0.000) 1.106 3.337 ( 0.000 -0.591 0.000) 0.591 3.392 ( 0.000 -1.427 0.000) 1.427 3.435 ( 0.000 0.007 0.000) 0.007 3.477 ( 0.000 -4.293 0.000) 4.293 3.517 ( 0.000 0.410 0.000) 0.410 3.533 ( 0.000 -1.394 0.000) 1.394 3.550 ( 0.000 -0.316 0.000) 0.316 3.602 ( 0.000 0.643 0.000) 0.643 3.636 ( 0.000 1.344 0.000) 1.344 3.678 ( 0.000 -2.003 0.000) 2.003 3.711 ( 0.000 2.644 0.000) 2.644 3.753 ( 0.000 2.543 0.000) 2.543 3.756 ( 0.000 3.514 0.000) 3.514 3.847 ( 0.000 0.950 0.000) 0.950 3.895 ( 0.000 -2.254 0.000) 2.254 3.944 ( 0.000 1.055 0.000) 1.055 3.959 ( 0.000 1.479 0.000) 1.479 4.000 ( 0.000 -0.351 0.000) 0.351 4.094 ( 0.000 -0.736 0.000) 0.736 4.102 ( 0.000 -0.303 0.000) 0.303 4.122 ( 0.000 1.709 0.000) 1.709 4.137 ( 0.000 0.449 0.000) 0.449 4.210 ( 0.000 0.925 0.000) 0.925 4.228 ( 0.000 0.461 0.000) 0.461 4.241 ( 0.000 -0.824 0.000) 0.824 4.312 ( 0.000 0.395 0.000) 0.395 4.397 ( 0.000 1.618 0.000) 1.618 4.487 ( 0.000 -1.259 0.000) 1.259 4.582 ( 0.000 -1.192 0.000) 1.192 4.611 ( 0.000 -4.045 0.000) 4.045 4.664 ( 0.000 -4.716 0.000) 4.716 4.710 ( 0.000 -4.226 0.000) 4.226 4.734 ( 0.000 -6.333 0.000) 6.333 4.756 ( 0.000 -2.905 0.000) 2.905 4.799 ( 0.000 -1.323 0.000) 1.323 4.870 ( 0.000 -2.033 0.000) 2.033 4.886 ( 0.000 -2.399 0.000) 2.399 4.921 ( 0.000 0.864 0.000) 0.864 4.926 ( 0.000 2.285 0.000) 2.285 4.943 ( 0.000 0.754 0.000) 0.754 4.996 ( 0.000 0.638 0.000) 0.638 5.048 ( 0.000 0.223 0.000) 0.223 5.097 ( 0.000 1.626 0.000) 1.626 5.121 ( 0.000 4.460 0.000) 4.460 5.145 ( 0.000 3.502 0.000) 3.502 5.208 ( 0.000 -3.581 0.000) 3.581 5.223 ( 0.000 -0.718 0.000) 0.718 5.242 ( 0.000 -2.582 0.000) 2.582 5.252 ( 0.000 -2.872 0.000) 2.872 5.323 ( 0.000 -0.250 0.000) 0.250 5.334 ( 0.000 -1.745 0.000) 1.745 5.347 ( 0.000 1.599 0.000) 1.599 5.390 ( 0.000 0.284 0.000) 0.284 5.403 ( 0.000 2.194 0.000) 2.194 5.421 ( 0.000 2.473 0.000) 2.473 5.453 ( 0.000 1.728 0.000) 1.728 5.493 ( 0.000 0.136 0.000) 0.136 5.548 ( 0.000 -0.195 0.000) 0.195 5.550 ( 0.000 3.250 0.000) 3.250 5.564 ( 0.000 0.637 0.000) 0.637 5.649 ( 0.000 -0.037 0.000) 0.037 5.651 ( 0.000 -0.589 0.000) 0.589 5.657 ( 0.000 0.122 0.000) 0.122 5.671 ( 0.000 -0.850 0.000) 0.850 5.693 ( 0.000 1.131 0.000) 1.131 5.742 ( 0.000 3.082 0.000) 3.082 5.776 ( 0.000 0.787 0.000) 0.787 5.831 ( 0.000 -0.364 0.000) 0.364 5.843 ( 0.000 1.866 0.000) 1.866 5.872 ( 0.000 0.306 0.000) 0.306 5.872 ( 0.000 2.532 0.000) 2.532 5.983 ( 0.000 -0.073 0.000) 0.073 6.025 ( 0.000 0.647 0.000) 0.647 6.029 ( 0.000 -1.312 0.000) 1.312 6.031 ( 0.000 0.593 0.000) 0.593 6.061 ( 0.000 -1.213 0.000) 1.213 6.139 ( 0.000 -0.585 0.000) 0.585 6.211 ( 0.000 -1.788 0.000) 1.788 6.213 ( 0.000 -1.988 0.000) 1.988 6.229 ( 0.000 -0.624 0.000) 0.624 6.304 ( 0.000 -2.689 0.000) 2.689 6.320 ( 0.000 0.004 0.000) 0.004 6.324 ( 0.000 0.182 0.000) 0.182 6.400 ( 0.000 0.111 0.000) 0.111 6.414 ( 0.000 -0.769 0.000) 0.769 6.704 ( 0.000 0.245 0.000) 0.245 6.708 ( 0.000 0.374 0.000) 0.374 6.713 ( 0.000 -0.069 0.000) 0.069 6.728 ( 0.000 -0.082 0.000) 0.082 ======================= Grid point 4 (4/20) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 14.359 10.301 -0.864) 17.693 0.617 ( 11.983 14.241 -0.053) 18.612 0.834 ( -8.031 8.934 0.053) 12.013 0.896 ( 12.233 11.596 -1.364) 16.911 0.940 ( 1.042 6.879 0.513) 6.976 0.957 ( -5.500 3.359 0.215) 6.448 1.021 ( 3.523 6.610 -1.388) 7.617 1.102 ( -1.775 -2.544 6.001) 6.756 1.118 ( 0.482 -0.969 -3.382) 3.551 1.132 ( -8.069 2.739 -1.506) 8.653 1.260 ( -4.261 0.532 -0.233) 4.300 1.322 ( 1.131 3.117 1.049) 3.478 1.377 ( -0.316 1.505 0.834) 1.750 1.408 ( -1.426 -0.702 -2.027) 2.576 1.450 ( 1.430 1.004 -0.340) 1.780 1.458 ( 2.908 1.476 0.294) 3.274 1.535 ( -0.555 2.343 1.647) 2.917 1.573 ( 1.599 1.775 0.640) 2.473 1.614 ( 1.831 -1.697 -1.609) 2.970 1.629 ( -0.934 -0.567 1.278) 1.681 1.645 ( 4.407 0.223 -1.344) 4.612 1.712 ( 0.607 0.190 0.587) 0.866 1.742 ( -1.292 1.594 0.103) 2.055 1.771 ( 2.156 -1.647 -0.147) 2.717 1.806 ( -0.952 1.695 -0.164) 1.951 1.875 ( 4.139 -1.404 -0.567) 4.408 1.892 ( -1.193 -0.013 0.404) 1.259 1.897 ( -1.068 0.239 0.953) 1.451 1.934 ( -0.872 1.995 -0.237) 2.190 1.971 ( -1.371 1.394 0.241) 1.970 1.981 ( 1.855 2.083 -0.014) 2.789 2.005 ( -6.432 -1.693 -0.309) 6.658 2.036 ( -1.074 -3.757 1.272) 4.109 2.058 ( -4.150 1.890 -0.136) 4.562 2.145 ( 0.751 -0.835 -2.977) 3.182 2.176 ( -1.703 -1.856 -0.686) 2.610 2.188 ( -1.259 -4.839 1.732) 5.291 2.206 ( -1.010 -1.776 0.865) 2.218 2.242 ( 0.446 -2.830 -0.004) 2.865 2.256 ( 3.879 -2.289 1.289) 4.685 2.289 ( -0.943 -0.191 -0.511) 1.089 2.311 ( 0.811 -0.634 -0.307) 1.074 2.328 ( 0.588 -2.467 0.079) 2.537 2.348 ( 0.504 -0.340 0.526) 0.804 2.365 ( 2.169 -2.158 -1.598) 3.452 2.378 ( -1.203 -2.832 -1.001) 3.236 2.412 ( -1.173 -1.833 0.664) 2.275 2.423 ( -1.884 -3.197 1.325) 3.941 2.471 ( -0.789 0.730 -0.226) 1.098 2.492 ( -1.315 0.540 -0.784) 1.623 2.503 ( 1.447 -2.393 0.309) 2.813 2.527 ( 0.451 -0.102 -0.500) 0.681 2.573 ( 0.062 1.346 -1.322) 1.887 2.586 ( -1.241 0.099 1.346) 1.834 2.594 ( -0.562 -1.333 -0.082) 1.449 2.621 ( -1.452 0.233 1.218) 1.910 2.644 ( -1.459 -0.473 1.602) 2.217 2.719 ( 0.870 0.864 -0.283) 1.259 2.767 ( -0.251 -0.194 -1.076) 1.122 2.797 ( -1.833 -3.692 -1.485) 4.381 2.806 ( 0.076 -1.078 2.536) 2.757 2.819 ( 0.587 3.011 -0.964) 3.216 2.824 ( 2.726 2.599 -1.673) 4.121 2.856 ( -1.956 0.420 -1.653) 2.595 2.895 ( -1.404 -0.300 0.485) 1.515 2.903 ( -0.693 -1.491 1.331) 2.116 2.941 ( 0.262 -1.083 -0.120) 1.121 2.960 ( -0.489 1.032 0.485) 1.241 2.987 ( -1.430 -0.969 0.204) 1.740 3.038 ( 0.246 -1.945 1.545) 2.496 3.071 ( 1.642 0.936 -0.967) 2.124 3.083 ( 2.251 -0.466 -1.067) 2.534 3.106 ( 1.421 2.260 1.031) 2.862 3.129 ( 0.291 -0.995 -0.930) 1.393 3.143 ( -0.919 -1.099 0.598) 1.553 3.237 ( -2.013 0.210 0.381) 2.059 3.249 ( -0.762 0.427 0.187) 0.894 3.274 ( 0.431 0.316 0.410) 0.673 3.315 ( 0.157 -2.828 -0.271) 2.846 3.335 ( 0.019 0.808 -1.472) 1.679 3.355 ( -1.663 -1.494 -1.640) 2.773 3.398 ( -4.628 0.974 1.274) 4.898 3.487 ( -0.774 -0.319 -0.633) 1.050 3.500 ( 0.447 -1.903 0.512) 2.021 3.554 ( 0.438 -1.170 0.351) 1.297 3.593 ( -1.479 0.450 1.846) 2.408 3.608 ( 1.578 0.644 0.528) 1.784 3.642 ( -1.925 -0.146 -3.941) 4.388 3.665 ( 0.590 1.004 -1.472) 1.877 3.708 ( 3.340 0.710 1.200) 3.619 3.778 ( 1.997 0.782 -3.321) 3.953 3.796 ( 4.603 0.254 5.475) 7.157 3.831 ( 1.912 0.196 -0.133) 1.927 3.876 ( -2.218 -0.146 0.104) 2.225 3.891 ( -3.914 1.432 2.070) 4.653 3.946 ( -2.036 0.343 1.132) 2.355 4.045 ( 0.463 -0.737 0.004) 0.870 4.058 ( -0.763 -0.834 0.132) 1.138 4.092 ( -1.958 -0.129 -1.053) 2.227 4.137 ( 1.337 1.193 0.688) 1.920 4.182 ( 4.135 1.477 -3.322) 5.506 4.217 ( 0.935 -0.385 0.723) 1.243 4.263 ( -0.604 1.836 -0.767) 2.080 4.285 ( 1.827 -0.188 -1.137) 2.160 4.325 ( -1.178 -0.177 2.419) 2.696 4.401 ( 0.800 1.194 0.286) 1.465 4.537 ( 3.040 -2.247 1.337) 4.010 4.565 ( 3.982 -1.544 -0.382) 4.288 4.618 ( -2.771 -1.730 -0.840) 3.373 4.667 ( -1.722 -3.746 -0.386) 4.141 4.708 ( -1.453 -5.122 1.055) 5.428 4.739 ( -0.321 -2.588 -0.064) 2.609 4.754 ( 1.776 -5.189 -0.753) 5.536 4.808 ( 1.426 -1.792 0.468) 2.338 4.882 ( 0.172 -1.009 -0.343) 1.079 4.891 ( -0.317 -1.858 -0.027) 1.885 4.911 ( 0.914 0.821 0.382) 1.286 4.938 ( -0.315 -2.011 -0.639) 2.133 4.977 ( 2.274 1.129 -0.365) 2.565 5.015 ( 1.446 0.952 0.323) 1.761 5.045 ( -0.176 -0.164 0.388) 0.457 5.082 ( -0.394 0.580 -0.287) 0.757 5.128 ( 0.246 2.246 -1.305) 2.609 5.150 ( -1.451 -0.149 0.949) 1.740 5.165 ( -2.715 -0.793 0.780) 2.934 5.198 ( -2.185 1.989 -0.495) 2.996 5.233 ( 0.804 -2.444 -0.171) 2.579 5.251 ( 0.532 -2.360 -0.029) 2.419 5.318 ( -0.541 0.038 -1.102) 1.228 5.333 ( -0.938 -1.046 0.495) 1.489 5.341 ( 0.020 -0.339 0.687) 0.766 5.383 ( -0.703 1.691 0.156) 1.838 5.405 ( 0.674 1.225 -0.575) 1.511 5.436 ( 0.603 1.094 0.088) 1.252 5.445 ( -0.709 1.826 0.425) 2.004 5.487 ( -0.865 1.296 -0.418) 1.614 5.538 ( 0.769 -0.139 0.228) 0.814 5.559 ( 0.445 0.509 -0.203) 0.706 5.613 ( 0.507 -0.248 0.045) 0.566 5.634 ( 2.988 -0.294 0.036) 3.003 5.665 ( 1.326 -0.643 0.105) 1.478 5.687 ( 0.927 0.791 0.464) 1.304 5.711 ( 0.643 0.518 0.379) 0.909 5.717 ( 0.836 3.539 -0.544) 3.677 5.748 ( -0.764 0.915 -0.136) 1.200 5.771 ( -0.370 -1.544 0.132) 1.593 5.798 ( -2.940 1.393 0.414) 3.279 5.845 ( 1.069 -1.867 -1.032) 2.386 5.855 ( 0.338 1.049 0.585) 1.248 5.923 ( 1.386 1.444 0.355) 2.032 5.989 ( 0.142 -0.523 0.118) 0.555 6.017 ( -0.229 -0.119 -0.319) 0.410 6.038 ( 0.639 -0.816 -0.017) 1.037 6.040 ( 0.745 -0.942 -0.243) 1.226 6.072 ( 0.379 0.261 -0.130) 0.478 6.120 ( -0.911 0.415 0.534) 1.134 6.203 ( -0.418 -1.968 0.032) 2.012 6.216 ( 0.134 -2.041 -0.573) 2.124 6.221 ( -0.254 -0.547 0.271) 0.661 6.268 ( -1.899 -2.621 -0.055) 3.238 6.317 ( -0.088 1.144 -0.222) 1.169 6.327 ( 0.006 0.226 0.004) 0.226 6.375 ( -0.620 0.911 0.506) 1.212 6.414 ( -0.319 -0.375 -0.738) 0.887 6.705 ( 0.063 0.078 -0.030) 0.105 6.710 ( 0.125 0.182 0.020) 0.222 6.713 ( -0.011 0.074 -0.007) 0.076 6.726 ( -0.095 -0.010 0.020) 0.098 ======================= Grid point 6 (5/20) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 13.445 0.000) 13.445 0.702 ( 0.000 15.258 0.000) 15.258 0.954 ( 0.000 2.651 0.000) 2.651 0.992 ( 0.000 2.855 0.000) 2.855 1.081 ( 0.000 3.371 0.000) 3.371 1.149 ( 0.000 15.887 0.000) 15.887 1.190 ( 0.000 11.942 0.000) 11.942 1.245 ( 0.000 -0.890 0.000) 0.890 1.299 ( 0.000 3.245 0.000) 3.245 1.307 ( 0.000 5.243 0.000) 5.243 1.307 ( 0.000 1.108 0.000) 1.108 1.340 ( 0.000 -0.516 0.000) 0.516 1.361 ( 0.000 4.623 0.000) 4.623 1.403 ( 0.000 2.957 0.000) 2.957 1.441 ( 0.000 3.166 0.000) 3.166 1.489 ( 0.000 6.384 0.000) 6.384 1.494 ( 0.000 3.651 0.000) 3.651 1.520 ( 0.000 -1.534 0.000) 1.534 1.535 ( 0.000 -3.007 0.000) 3.007 1.628 ( 0.000 3.163 0.000) 3.163 1.671 ( 0.000 -0.559 0.000) 0.559 1.713 ( 0.000 -2.040 0.000) 2.040 1.744 ( 0.000 1.672 0.000) 1.672 1.786 ( 0.000 -0.793 0.000) 0.793 1.794 ( 0.000 -5.764 0.000) 5.764 1.829 ( 0.000 0.056 0.000) 0.056 1.851 ( 0.000 3.426 0.000) 3.426 1.896 ( 0.000 -3.188 0.000) 3.188 1.935 ( 0.000 -0.882 0.000) 0.882 1.972 ( 0.000 -3.948 0.000) 3.948 1.985 ( 0.000 -0.906 0.000) 0.906 2.026 ( 0.000 -1.071 0.000) 1.071 2.031 ( 0.000 -2.381 0.000) 2.381 2.060 ( 0.000 -6.642 0.000) 6.642 2.085 ( 0.000 -2.295 0.000) 2.295 2.138 ( 0.000 -4.552 0.000) 4.552 2.141 ( 0.000 -0.091 0.000) 0.091 2.146 ( 0.000 -1.188 0.000) 1.188 2.191 ( 0.000 1.883 0.000) 1.883 2.247 ( 0.000 -4.851 0.000) 4.851 2.272 ( 0.000 1.140 0.000) 1.140 2.289 ( 0.000 -1.008 0.000) 1.008 2.298 ( 0.000 -2.145 0.000) 2.145 2.319 ( 0.000 1.578 0.000) 1.578 2.345 ( 0.000 0.909 0.000) 0.909 2.364 ( 0.000 -2.159 0.000) 2.159 2.410 ( 0.000 1.803 0.000) 1.803 2.426 ( 0.000 -2.507 0.000) 2.507 2.442 ( 0.000 0.189 0.000) 0.189 2.484 ( 0.000 -2.678 0.000) 2.678 2.487 ( 0.000 -0.714 0.000) 0.714 2.554 ( 0.000 2.437 0.000) 2.437 2.574 ( 0.000 -3.545 0.000) 3.545 2.592 ( 0.000 -0.862 0.000) 0.862 2.614 ( 0.000 0.515 0.000) 0.515 2.653 ( 0.000 -1.317 0.000) 1.317 2.708 ( 0.000 -1.076 0.000) 1.076 2.710 ( 0.000 3.494 0.000) 3.494 2.722 ( 0.000 0.534 0.000) 0.534 2.743 ( 0.000 0.677 0.000) 0.677 2.760 ( 0.000 -2.841 0.000) 2.841 2.826 ( 0.000 -3.130 0.000) 3.130 2.868 ( 0.000 -0.155 0.000) 0.155 2.885 ( 0.000 -1.841 0.000) 1.841 2.892 ( 0.000 1.126 0.000) 1.126 2.923 ( 0.000 -0.074 0.000) 0.074 2.947 ( 0.000 -3.121 0.000) 3.121 2.949 ( 0.000 -1.343 0.000) 1.343 2.984 ( 0.000 -0.275 0.000) 0.275 3.016 ( 0.000 1.901 0.000) 1.901 3.018 ( 0.000 -0.750 0.000) 0.750 3.032 ( 0.000 2.021 0.000) 2.021 3.099 ( 0.000 -3.465 0.000) 3.465 3.108 ( 0.000 -1.041 0.000) 1.041 3.178 ( 0.000 2.973 0.000) 2.973 3.244 ( 0.000 -1.975 0.000) 1.975 3.255 ( 0.000 -0.482 0.000) 0.482 3.260 ( 0.000 -1.281 0.000) 1.281 3.281 ( 0.000 0.476 0.000) 0.476 3.354 ( 0.000 -1.537 0.000) 1.537 3.388 ( 0.000 -1.197 0.000) 1.197 3.419 ( 0.000 1.239 0.000) 1.239 3.447 ( 0.000 1.814 0.000) 1.814 3.495 ( 0.000 -2.681 0.000) 2.681 3.537 ( 0.000 -0.403 0.000) 0.403 3.540 ( 0.000 1.642 0.000) 1.642 3.590 ( 0.000 -2.590 0.000) 2.590 3.621 ( 0.000 -3.207 0.000) 3.207 3.663 ( 0.000 2.355 0.000) 2.355 3.766 ( 0.000 2.272 0.000) 2.272 3.797 ( 0.000 1.632 0.000) 1.632 3.819 ( 0.000 0.696 0.000) 0.696 3.854 ( 0.000 0.031 0.000) 0.031 3.864 ( 0.000 0.406 0.000) 0.406 3.966 ( 0.000 0.427 0.000) 0.427 3.987 ( 0.000 0.917 0.000) 0.917 4.028 ( 0.000 3.516 0.000) 3.516 4.085 ( 0.000 0.866 0.000) 0.866 4.108 ( 0.000 0.422 0.000) 0.422 4.149 ( 0.000 0.679 0.000) 0.679 4.159 ( 0.000 1.239 0.000) 1.239 4.223 ( 0.000 -0.454 0.000) 0.454 4.229 ( 0.000 -0.024 0.000) 0.024 4.244 ( 0.000 2.594 0.000) 2.594 4.330 ( 0.000 1.121 0.000) 1.121 4.412 ( 0.000 0.226 0.000) 0.226 4.478 ( 0.000 0.292 0.000) 0.292 4.512 ( 0.000 -5.200 0.000) 5.200 4.536 ( 0.000 -7.134 0.000) 7.134 4.543 ( 0.000 -2.765 0.000) 2.765 4.596 ( 0.000 -5.605 0.000) 5.605 4.630 ( 0.000 -5.254 0.000) 5.254 4.726 ( 0.000 -0.130 0.000) 0.130 4.771 ( 0.000 -1.116 0.000) 1.116 4.815 ( 0.000 -3.027 0.000) 3.027 4.840 ( 0.000 -2.215 0.000) 2.215 4.948 ( 0.000 1.278 0.000) 1.278 4.966 ( 0.000 1.389 0.000) 1.389 4.966 ( 0.000 1.618 0.000) 1.618 5.006 ( 0.000 0.328 0.000) 0.328 5.065 ( 0.000 1.119 0.000) 1.119 5.111 ( 0.000 -1.872 0.000) 1.872 5.133 ( 0.000 -2.292 0.000) 2.292 5.151 ( 0.000 -1.415 0.000) 1.415 5.160 ( 0.000 -2.184 0.000) 2.184 5.194 ( 0.000 -1.217 0.000) 1.217 5.204 ( 0.000 -0.244 0.000) 0.244 5.219 ( 0.000 -1.236 0.000) 1.236 5.311 ( 0.000 -0.527 0.000) 0.527 5.316 ( 0.000 -0.195 0.000) 0.195 5.389 ( 0.000 0.138 0.000) 0.138 5.389 ( 0.000 1.457 0.000) 1.457 5.441 ( 0.000 1.538 0.000) 1.538 5.461 ( 0.000 1.469 0.000) 1.469 5.483 ( 0.000 0.987 0.000) 0.987 5.494 ( 0.000 -0.054 0.000) 0.054 5.566 ( 0.000 1.774 0.000) 1.774 5.595 ( 0.000 1.736 0.000) 1.736 5.598 ( 0.000 1.144 0.000) 1.144 5.635 ( 0.000 0.136 0.000) 0.136 5.644 ( 0.000 -0.280 0.000) 0.280 5.669 ( 0.000 0.782 0.000) 0.782 5.670 ( 0.000 1.033 0.000) 1.033 5.714 ( 0.000 0.713 0.000) 0.713 5.789 ( 0.000 1.311 0.000) 1.311 5.823 ( 0.000 3.181 0.000) 3.181 5.845 ( 0.000 2.177 0.000) 2.177 5.879 ( 0.000 0.944 0.000) 0.944 5.887 ( 0.000 1.324 0.000) 1.324 5.913 ( 0.000 0.848 0.000) 0.848 5.970 ( 0.000 -1.152 0.000) 1.152 5.996 ( 0.000 -1.529 0.000) 1.529 6.032 ( 0.000 0.051 0.000) 0.051 6.038 ( 0.000 -0.849 0.000) 0.849 6.041 ( 0.000 0.335 0.000) 0.335 6.117 ( 0.000 -1.866 0.000) 1.866 6.166 ( 0.000 -2.046 0.000) 2.046 6.170 ( 0.000 -1.906 0.000) 1.906 6.206 ( 0.000 -1.667 0.000) 1.667 6.227 ( 0.000 -3.624 0.000) 3.624 6.341 ( 0.000 1.369 0.000) 1.369 6.343 ( 0.000 1.367 0.000) 1.367 6.402 ( 0.000 -0.304 0.000) 0.304 6.404 ( 0.000 0.277 0.000) 0.277 6.710 ( 0.000 0.307 0.000) 0.307 6.713 ( 0.000 0.071 0.000) 0.071 6.716 ( 0.000 0.439 0.000) 0.439 6.727 ( 0.000 -0.051 0.000) 0.051 ======================= Grid point 7 (6/20) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 11.210 10.527 1.473) 15.448 0.885 ( 11.287 12.051 0.461) 16.518 0.995 ( 2.019 2.531 0.053) 3.238 1.030 ( -0.722 1.911 -3.939) 4.437 1.053 ( -8.396 8.813 -1.804) 12.305 1.092 ( -3.059 5.640 0.554) 6.440 1.136 ( 1.037 8.331 1.951) 8.619 1.195 ( -2.350 10.252 -0.348) 10.524 1.224 ( -4.889 8.804 1.751) 10.221 1.258 ( -0.513 2.748 -1.455) 3.152 1.272 ( -0.999 4.557 0.582) 4.701 1.357 ( 2.303 0.822 -0.346) 2.470 1.406 ( -1.101 -0.332 -2.675) 2.912 1.415 ( 4.096 3.787 1.861) 5.881 1.451 ( 1.452 -0.921 -0.061) 1.721 1.471 ( 2.038 0.184 1.021) 2.287 1.517 ( -0.356 -3.688 2.250) 4.334 1.545 ( -2.547 0.033 -0.224) 2.557 1.625 ( 0.073 -1.398 -1.347) 1.943 1.648 ( 0.363 0.608 -1.237) 1.425 1.701 ( 2.623 1.250 2.439) 3.793 1.714 ( 4.756 4.768 -1.483) 6.896 1.759 ( 1.888 0.504 -0.253) 1.971 1.785 ( 0.385 0.191 -0.551) 0.698 1.809 ( -0.963 -3.129 0.343) 3.292 1.851 ( -1.096 -3.738 1.920) 4.343 1.859 ( -1.619 0.696 0.345) 1.796 1.874 ( 3.347 1.179 -0.300) 3.561 1.946 ( -1.748 0.405 1.107) 2.109 1.955 ( -0.226 -0.491 -2.061) 2.131 1.989 ( 1.298 -0.799 -1.933) 2.462 2.004 ( -1.309 -1.318 -0.194) 1.868 2.028 ( -1.231 1.137 -0.065) 1.677 2.061 ( -0.881 -3.753 1.537) 4.150 2.082 ( 0.686 -2.931 -0.250) 3.020 2.104 ( 1.527 -0.897 0.516) 1.845 2.137 ( -1.873 -2.782 0.924) 3.479 2.195 ( 0.678 -0.363 -0.381) 0.858 2.214 ( 1.995 -0.905 0.906) 2.371 2.229 ( -2.843 0.901 1.013) 3.150 2.264 ( 0.221 -1.674 0.030) 1.689 2.277 ( -1.840 -3.348 -2.019) 4.322 2.297 ( -1.133 0.137 -0.698) 1.338 2.309 ( 0.449 -0.910 0.801) 1.293 2.333 ( 2.651 -3.155 0.136) 4.123 2.363 ( -0.284 -2.764 0.949) 2.936 2.383 ( -2.774 -1.305 -1.289) 3.326 2.394 ( -1.091 2.998 -1.223) 3.417 2.447 ( -1.130 -2.497 0.554) 2.796 2.462 ( -1.036 -1.563 0.399) 1.917 2.474 ( -1.333 -1.795 0.475) 2.286 2.523 ( -2.030 -0.024 -0.572) 2.109 2.550 ( -0.554 -0.442 -0.037) 0.710 2.589 ( 1.467 0.834 -0.789) 1.863 2.601 ( -0.730 0.520 -1.050) 1.381 2.646 ( -0.650 0.757 0.880) 1.331 2.657 ( 2.630 -0.057 3.214) 4.154 2.709 ( -0.795 -0.217 -0.356) 0.898 2.738 ( -3.040 -1.751 -1.133) 3.686 2.762 ( -1.849 -0.664 -2.121) 2.891 2.782 ( -0.794 -1.245 1.147) 1.870 2.798 ( -0.095 -0.786 -1.307) 1.529 2.831 ( 1.650 -1.283 2.144) 2.994 2.855 ( -2.008 -1.488 -0.190) 2.506 2.888 ( -0.916 -1.239 1.186) 1.944 2.916 ( -1.230 -0.579 -0.652) 1.507 2.936 ( 0.548 -1.862 -0.684) 2.057 2.956 ( -0.146 2.540 2.095) 3.295 2.979 ( 0.422 -1.647 2.140) 2.733 3.010 ( -0.041 0.512 -0.049) 0.516 3.057 ( 2.659 -0.373 -1.293) 2.980 3.082 ( 1.726 -0.443 -1.809) 2.539 3.093 ( 1.151 -1.644 -0.955) 2.223 3.118 ( 0.474 -0.235 -0.164) 0.554 3.186 ( 0.688 2.078 0.340) 2.215 3.219 ( -2.394 -0.389 1.016) 2.630 3.239 ( 0.036 -2.491 -0.426) 2.527 3.264 ( 0.627 -0.518 -0.125) 0.823 3.275 ( 0.749 -1.064 0.470) 1.384 3.328 ( -1.890 -0.369 -0.491) 1.987 3.371 ( -0.941 -0.238 -0.582) 1.132 3.406 ( -1.295 1.342 -0.051) 1.865 3.444 ( -1.742 -0.523 -0.313) 1.846 3.477 ( -0.704 -1.542 -1.744) 2.432 3.550 ( -0.731 -2.321 0.210) 2.443 3.581 ( 0.351 -0.586 0.047) 0.685 3.636 ( 1.871 1.803 3.309) 4.207 3.659 ( -1.932 1.935 -3.304) 4.289 3.681 ( 4.848 0.516 -0.968) 4.971 3.712 ( -0.041 0.800 0.140) 0.813 3.793 ( -0.558 0.427 -1.486) 1.644 3.812 ( 1.887 1.071 0.548) 2.238 3.846 ( 1.281 1.171 0.445) 1.792 3.866 ( -0.855 -0.701 1.133) 1.583 3.938 ( -3.207 2.554 3.747) 5.554 3.957 ( -0.573 0.928 -1.542) 1.889 4.027 ( 0.117 -0.554 1.793) 1.881 4.062 ( -0.814 0.752 -0.319) 1.153 4.083 ( -2.212 -0.697 -0.313) 2.340 4.154 ( -0.272 -0.217 2.211) 2.238 4.212 ( 3.335 1.141 -3.143) 4.722 4.233 ( 0.522 2.278 -0.628) 2.420 4.284 ( 2.933 -0.288 -1.386) 3.257 4.287 ( 0.698 0.883 -0.576) 1.264 4.339 ( -0.081 2.031 1.311) 2.418 4.427 ( -0.866 1.082 1.029) 1.727 4.491 ( 2.982 -1.862 1.469) 3.810 4.512 ( 3.308 -3.437 -1.070) 4.888 4.573 ( 0.185 -3.194 -0.252) 3.209 4.579 ( -0.142 -4.074 -0.111) 4.078 4.594 ( 0.162 -5.411 0.617) 5.449 4.640 ( 0.531 -5.698 -0.451) 5.740 4.698 ( -1.534 -1.339 0.135) 2.040 4.762 ( 0.273 -1.986 0.184) 2.014 4.847 ( 1.597 -2.979 -0.572) 3.429 4.856 ( 1.801 -1.965 0.397) 2.695 4.920 ( -2.503 0.657 -0.693) 2.679 4.945 ( -0.658 2.032 0.329) 2.161 4.991 ( 1.308 -0.307 -0.820) 1.574 5.013 ( 0.377 -0.341 0.390) 0.641 5.051 ( -0.685 0.006 0.343) 0.766 5.089 ( -0.789 -0.804 -0.221) 1.148 5.095 ( -1.656 -1.196 -0.075) 2.044 5.102 ( -3.518 -1.334 -0.020) 3.763 5.176 ( 0.387 -2.584 -0.893) 2.762 5.198 ( 0.728 -1.375 0.677) 1.697 5.221 ( 0.459 -0.481 0.716) 0.977 5.229 ( 0.550 -0.253 -0.402) 0.727 5.303 ( -0.428 -0.321 -0.018) 0.535 5.322 ( 0.120 -0.594 -0.068) 0.610 5.356 ( -1.233 1.978 -0.173) 2.337 5.398 ( 0.054 -0.478 0.380) 0.613 5.438 ( 0.332 2.466 0.269) 2.503 5.471 ( 0.224 1.728 -0.547) 1.826 5.495 ( 0.198 1.182 -0.690) 1.383 5.506 ( 0.512 1.187 1.005) 1.638 5.552 ( -0.336 1.516 -0.063) 1.554 5.571 ( -0.555 0.781 0.010) 0.958 5.593 ( -0.577 -1.088 -0.362) 1.283 5.619 ( -0.291 -0.348 0.357) 0.577 5.670 ( 1.361 0.601 -0.028) 1.488 5.699 ( 2.128 0.470 0.095) 2.181 5.725 ( 3.197 1.536 -0.042) 3.547 5.749 ( -0.211 -0.055 0.133) 0.256 5.784 ( 0.908 1.824 -0.241) 2.051 5.805 ( -1.152 1.848 0.145) 2.183 5.815 ( -1.543 2.081 -0.649) 2.671 5.838 ( -2.625 2.456 0.584) 3.642 5.892 ( 0.541 0.634 0.268) 0.876 5.943 ( 1.052 -0.299 -0.205) 1.113 5.978 ( 0.412 -0.966 0.029) 1.050 6.002 ( 0.196 -1.175 -0.011) 1.191 6.008 ( -0.732 -1.067 0.108) 1.299 6.026 ( -0.303 -0.006 -0.226) 0.378 6.078 ( 1.214 0.033 -0.395) 1.277 6.113 ( -0.111 -1.218 0.332) 1.267 6.160 ( -0.887 -2.097 0.259) 2.291 6.170 ( 0.169 -1.960 0.037) 1.968 6.199 ( 0.074 -1.499 0.021) 1.501 6.219 ( -0.629 -2.129 -0.225) 2.232 6.338 ( -0.021 0.985 -0.229) 1.012 6.343 ( -0.073 1.250 0.297) 1.287 6.385 ( -0.591 0.442 0.237) 0.775 6.407 ( -0.119 -0.170 -0.339) 0.397 6.708 ( -0.056 0.240 0.000) 0.247 6.715 ( 0.088 0.192 0.108) 0.237 6.716 ( -0.013 0.288 -0.132) 0.317 6.726 ( -0.020 -0.016 0.020) 0.033 ======================= Grid point 9 (7/20) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 10.875 0.000) 10.875 0.965 ( 0.000 10.368 0.000) 10.368 0.982 ( 0.000 -1.786 0.000) 1.786 1.067 ( 0.000 5.571 0.000) 5.571 1.134 ( 0.000 -7.801 0.000) 7.801 1.207 ( 0.000 -5.861 0.000) 5.861 1.221 ( 0.000 8.896 0.000) 8.896 1.319 ( 0.000 0.495 0.000) 0.495 1.335 ( 0.000 -0.571 0.000) 0.571 1.346 ( 0.000 0.485 0.000) 0.485 1.380 ( 0.000 3.699 0.000) 3.699 1.406 ( 0.000 1.687 0.000) 1.687 1.424 ( 0.000 -1.328 0.000) 1.328 1.444 ( 0.000 -1.283 0.000) 1.283 1.515 ( 0.000 6.974 0.000) 6.974 1.528 ( 0.000 1.918 0.000) 1.918 1.538 ( 0.000 4.996 0.000) 4.996 1.549 ( 0.000 1.971 0.000) 1.971 1.614 ( 0.000 4.026 0.000) 4.026 1.664 ( 0.000 -1.558 0.000) 1.558 1.668 ( 0.000 -0.236 0.000) 0.236 1.676 ( 0.000 -0.792 0.000) 0.792 1.732 ( 0.000 -2.161 0.000) 2.161 1.752 ( 0.000 0.337 0.000) 0.337 1.778 ( 0.000 0.307 0.000) 0.307 1.795 ( 0.000 -2.602 0.000) 2.602 1.846 ( 0.000 0.731 0.000) 0.731 1.888 ( 0.000 -3.092 0.000) 3.092 1.952 ( 0.000 -0.682 0.000) 0.682 1.963 ( 0.000 2.846 0.000) 2.846 1.977 ( 0.000 -0.685 0.000) 0.685 1.985 ( 0.000 0.713 0.000) 0.713 1.994 ( 0.000 1.063 0.000) 1.063 2.028 ( 0.000 -0.014 0.000) 0.014 2.037 ( 0.000 -1.012 0.000) 1.012 2.044 ( 0.000 -0.821 0.000) 0.821 2.111 ( 0.000 -4.753 0.000) 4.753 2.114 ( 0.000 -3.487 0.000) 3.487 2.183 ( 0.000 0.534 0.000) 0.534 2.232 ( 0.000 -2.950 0.000) 2.950 2.247 ( 0.000 4.417 0.000) 4.417 2.270 ( 0.000 -0.057 0.000) 0.057 2.293 ( 0.000 -1.106 0.000) 1.106 2.331 ( 0.000 -1.364 0.000) 1.364 2.346 ( 0.000 0.506 0.000) 0.506 2.350 ( 0.000 1.089 0.000) 1.089 2.391 ( 0.000 0.690 0.000) 0.690 2.414 ( 0.000 -1.165 0.000) 1.165 2.432 ( 0.000 -2.590 0.000) 2.590 2.437 ( 0.000 -1.911 0.000) 1.911 2.496 ( 0.000 1.270 0.000) 1.270 2.537 ( 0.000 -3.884 0.000) 3.884 2.545 ( 0.000 -0.056 0.000) 0.056 2.596 ( 0.000 -1.070 0.000) 1.070 2.618 ( 0.000 1.632 0.000) 1.632 2.640 ( 0.000 1.701 0.000) 1.701 2.654 ( 0.000 -2.051 0.000) 2.051 2.694 ( 0.000 -3.368 0.000) 3.368 2.749 ( 0.000 1.924 0.000) 1.924 2.765 ( 0.000 2.337 0.000) 2.337 2.775 ( 0.000 2.604 0.000) 2.604 2.826 ( 0.000 0.542 0.000) 0.542 2.837 ( 0.000 -2.523 0.000) 2.523 2.850 ( 0.000 -3.934 0.000) 3.934 2.860 ( 0.000 -2.486 0.000) 2.486 2.871 ( 0.000 -2.425 0.000) 2.425 2.919 ( 0.000 0.170 0.000) 0.170 2.935 ( 0.000 -0.108 0.000) 0.108 2.994 ( 0.000 2.074 0.000) 2.074 3.027 ( 0.000 0.327 0.000) 0.327 3.047 ( 0.000 2.952 0.000) 2.952 3.081 ( 0.000 -0.034 0.000) 0.034 3.083 ( 0.000 0.537 0.000) 0.537 3.101 ( 0.000 2.423 0.000) 2.423 3.177 ( 0.000 -2.911 0.000) 2.911 3.191 ( 0.000 -2.951 0.000) 2.951 3.258 ( 0.000 1.213 0.000) 1.213 3.268 ( 0.000 1.033 0.000) 1.033 3.313 ( 0.000 -1.024 0.000) 1.024 3.331 ( 0.000 0.507 0.000) 0.507 3.354 ( 0.000 1.112 0.000) 1.112 3.428 ( 0.000 -3.799 0.000) 3.799 3.466 ( 0.000 2.176 0.000) 2.176 3.486 ( 0.000 1.439 0.000) 1.439 3.527 ( 0.000 -2.382 0.000) 2.382 3.534 ( 0.000 -0.755 0.000) 0.755 3.565 ( 0.000 0.398 0.000) 0.398 3.567 ( 0.000 -1.196 0.000) 1.196 3.733 ( 0.000 4.053 0.000) 4.053 3.789 ( 0.000 -0.459 0.000) 0.459 3.802 ( 0.000 -0.386 0.000) 0.386 3.809 ( 0.000 -0.651 0.000) 0.651 3.865 ( 0.000 0.195 0.000) 0.195 3.873 ( 0.000 0.034 0.000) 0.034 3.969 ( 0.000 0.591 0.000) 0.591 3.988 ( 0.000 -0.791 0.000) 0.791 4.083 ( 0.000 1.262 0.000) 1.262 4.102 ( 0.000 -0.867 0.000) 0.867 4.148 ( 0.000 3.190 0.000) 3.190 4.158 ( 0.000 0.200 0.000) 0.200 4.172 ( 0.000 1.227 0.000) 1.227 4.217 ( 0.000 -1.042 0.000) 1.042 4.262 ( 0.000 4.008 0.000) 4.008 4.313 ( 0.000 3.862 0.000) 3.862 4.344 ( 0.000 -0.715 0.000) 0.715 4.394 ( 0.000 -5.948 0.000) 5.948 4.431 ( 0.000 1.921 0.000) 1.921 4.439 ( 0.000 -1.602 0.000) 1.602 4.471 ( 0.000 -2.562 0.000) 2.562 4.492 ( 0.000 -0.264 0.000) 0.264 4.507 ( 0.000 -4.002 0.000) 4.002 4.518 ( 0.000 -4.078 0.000) 4.078 4.733 ( 0.000 0.660 0.000) 0.660 4.761 ( 0.000 -2.187 0.000) 2.187 4.769 ( 0.000 0.967 0.000) 0.967 4.799 ( 0.000 -1.855 0.000) 1.855 4.967 ( 0.000 0.658 0.000) 0.658 4.978 ( 0.000 -0.378 0.000) 0.378 4.998 ( 0.000 1.793 0.000) 1.793 5.029 ( 0.000 1.534 0.000) 1.534 5.046 ( 0.000 -1.959 0.000) 1.959 5.089 ( 0.000 1.085 0.000) 1.085 5.091 ( 0.000 -3.320 0.000) 3.320 5.122 ( 0.000 -1.937 0.000) 1.937 5.125 ( 0.000 0.974 0.000) 0.974 5.165 ( 0.000 -2.711 0.000) 2.711 5.193 ( 0.000 0.358 0.000) 0.358 5.202 ( 0.000 -0.625 0.000) 0.625 5.311 ( 0.000 0.324 0.000) 0.324 5.316 ( 0.000 -0.085 0.000) 0.085 5.390 ( 0.000 0.507 0.000) 0.507 5.403 ( 0.000 -0.341 0.000) 0.341 5.468 ( 0.000 1.069 0.000) 1.069 5.484 ( 0.000 -0.545 0.000) 0.545 5.485 ( 0.000 0.891 0.000) 0.891 5.495 ( 0.000 -0.122 0.000) 0.122 5.593 ( 0.000 0.916 0.000) 0.916 5.605 ( 0.000 -0.189 0.000) 0.189 5.616 ( 0.000 0.902 0.000) 0.902 5.635 ( 0.000 -0.738 0.000) 0.738 5.671 ( 0.000 2.689 0.000) 2.689 5.696 ( 0.000 1.199 0.000) 1.199 5.697 ( 0.000 1.051 0.000) 1.051 5.712 ( 0.000 -1.052 0.000) 1.052 5.813 ( 0.000 1.608 0.000) 1.608 5.859 ( 0.000 -2.543 0.000) 2.543 5.867 ( 0.000 1.217 0.000) 1.217 5.894 ( 0.000 -1.725 0.000) 1.725 5.904 ( 0.000 2.887 0.000) 2.887 5.935 ( 0.000 3.357 0.000) 3.357 5.948 ( 0.000 -1.381 0.000) 1.381 5.986 ( 0.000 -0.776 0.000) 0.776 6.024 ( 0.000 -0.286 0.000) 0.286 6.028 ( 0.000 -0.378 0.000) 0.378 6.049 ( 0.000 0.493 0.000) 0.493 6.069 ( 0.000 -2.046 0.000) 2.046 6.137 ( 0.000 -0.855 0.000) 0.855 6.140 ( 0.000 -1.082 0.000) 1.082 6.179 ( 0.000 -0.751 0.000) 0.751 6.179 ( 0.000 -0.960 0.000) 0.960 6.365 ( 0.000 0.736 0.000) 0.736 6.365 ( 0.000 0.655 0.000) 0.655 6.403 ( 0.000 0.340 0.000) 0.340 6.408 ( 0.000 0.011 0.000) 0.011 6.714 ( 0.000 0.133 0.000) 0.133 6.715 ( 0.000 0.061 0.000) 0.061 6.723 ( 0.000 0.236 0.000) 0.236 6.726 ( 0.000 -0.045 0.000) 0.045 ======================= Grid point 10 (8/20) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 7.366 9.140 2.040) 11.914 1.053 ( 3.029 2.549 1.757) 4.331 1.079 ( 2.695 5.414 -1.360) 6.199 1.098 ( 6.545 3.881 -2.402) 7.979 1.162 ( -2.452 1.344 -1.366) 3.112 1.194 ( -0.437 1.168 -1.042) 1.625 1.215 ( 2.034 -4.245 -2.357) 5.264 1.228 ( -2.924 1.192 0.414) 3.184 1.305 ( -3.613 2.650 -0.847) 4.560 1.324 ( -1.746 1.523 1.618) 2.826 1.360 ( -2.308 1.875 1.636) 3.394 1.391 ( 0.090 -1.697 1.483) 2.255 1.414 ( 0.333 2.574 1.559) 3.028 1.427 ( -0.522 -2.422 0.576) 2.543 1.485 ( -1.043 4.278 -1.355) 4.607 1.497 ( -1.940 3.195 1.058) 3.884 1.547 ( 0.077 0.319 0.395) 0.514 1.552 ( -2.123 1.035 0.151) 2.367 1.611 ( 1.546 3.879 -1.317) 4.379 1.652 ( -1.127 -0.090 -1.149) 1.612 1.717 ( 0.693 -0.753 -0.161) 1.036 1.731 ( -1.042 -1.990 -0.659) 2.341 1.737 ( 3.077 -0.807 0.628) 3.242 1.758 ( 4.557 1.133 0.177) 4.699 1.819 ( 2.341 2.118 -1.653) 3.564 1.832 ( 0.161 -0.432 -0.144) 0.483 1.862 ( 0.980 0.575 1.225) 1.670 1.890 ( 1.218 -2.062 1.197) 2.677 1.924 ( -2.005 -1.871 1.094) 2.953 1.946 ( -1.537 -2.766 -0.391) 3.188 1.975 ( 0.516 2.453 0.886) 2.658 2.004 ( 2.467 -3.267 -0.135) 4.095 2.021 ( 0.793 2.059 -2.085) 3.036 2.047 ( 0.771 0.381 1.348) 1.599 2.056 ( 2.258 -0.753 -1.604) 2.870 2.076 ( 1.802 2.368 -0.953) 3.124 2.133 ( 1.082 0.151 -0.414) 1.168 2.147 ( -1.595 -4.674 0.732) 4.992 2.156 ( 1.027 -2.037 2.328) 3.259 2.194 ( -2.659 -2.067 0.012) 3.368 2.238 ( -0.136 -0.313 -0.017) 0.341 2.262 ( -0.561 -1.533 -0.676) 1.767 2.285 ( -2.865 1.471 0.368) 3.241 2.304 ( 0.760 -0.778 -1.669) 1.992 2.328 ( -0.656 1.075 0.594) 1.393 2.350 ( 0.392 1.422 0.170) 1.485 2.382 ( -2.341 1.989 1.440) 3.393 2.387 ( -4.500 0.181 0.173) 4.507 2.430 ( -1.362 -1.957 0.054) 2.385 2.438 ( -0.453 -0.566 -1.257) 1.451 2.450 ( 2.163 -0.954 -1.809) 2.977 2.500 ( -1.082 -6.759 0.292) 6.852 2.552 ( 0.239 1.262 -0.129) 1.291 2.575 ( -1.473 -0.207 -0.014) 1.487 2.599 ( 0.116 1.270 -0.397) 1.335 2.631 ( -0.703 -0.624 0.835) 1.257 2.676 ( 0.570 2.015 -1.214) 2.420 2.711 ( -1.224 -1.248 -0.204) 1.760 2.733 ( 1.338 -0.767 -1.881) 2.432 2.739 ( -0.705 -0.501 0.421) 0.962 2.777 ( -0.943 0.897 1.222) 1.785 2.794 ( -0.142 -0.105 0.206) 0.271 2.815 ( -2.175 -0.948 1.933) 3.060 2.844 ( -2.446 -1.570 1.176) 3.135 2.865 ( 1.004 1.362 1.684) 2.388 2.899 ( -0.522 2.693 -1.006) 2.922 2.908 ( 1.595 -1.933 2.172) 3.316 2.962 ( -0.360 -1.573 0.736) 1.773 2.968 ( -0.528 -0.560 0.437) 0.885 3.010 ( -1.482 -3.350 -0.661) 3.722 3.047 ( 0.742 3.081 -0.726) 3.251 3.071 ( 0.747 1.003 0.167) 1.261 3.101 ( 0.732 -1.905 -1.692) 2.651 3.118 ( 1.496 3.050 -1.003) 3.542 3.141 ( -1.372 -3.246 1.695) 3.910 3.201 ( 0.731 -3.729 -1.561) 4.108 3.245 ( -0.181 2.175 0.951) 2.381 3.271 ( 1.149 0.921 2.346) 2.769 3.293 ( -1.551 2.692 -1.068) 3.285 3.323 ( -0.278 0.446 -1.241) 1.348 3.345 ( 0.491 -1.520 0.814) 1.793 3.408 ( -1.192 -3.803 -2.251) 4.577 3.446 ( -0.791 1.666 -0.143) 1.849 3.482 ( -1.520 2.171 -1.960) 3.297 3.491 ( -2.557 -2.284 -0.141) 3.431 3.536 ( 0.347 -3.224 -0.232) 3.251 3.669 ( 4.690 1.375 0.962) 4.981 3.683 ( 4.606 0.127 1.125) 4.743 3.728 ( -0.026 3.502 -3.752) 5.132 3.755 ( -1.608 2.809 1.989) 3.799 3.785 ( -0.700 -1.231 -3.081) 3.391 3.812 ( -0.308 -1.693 1.304) 2.159 3.859 ( -0.095 0.528 0.541) 0.762 3.866 ( 0.373 0.263 0.223) 0.508 3.960 ( -0.861 0.441 -0.145) 0.979 3.971 ( 1.610 -0.461 -0.611) 1.783 4.049 ( -3.956 2.108 3.128) 5.466 4.070 ( -2.310 -0.551 0.124) 2.378 4.082 ( -1.087 1.527 1.035) 2.141 4.126 ( -1.943 -2.183 2.212) 3.665 4.230 ( 3.387 1.077 -1.659) 3.922 4.258 ( 2.936 -1.340 -0.119) 3.230 4.296 ( -0.455 2.309 -0.296) 2.372 4.308 ( -0.141 0.656 -0.716) 0.981 4.406 ( 1.022 4.008 -0.407) 4.156 4.438 ( 0.701 -0.064 -0.534) 0.884 4.452 ( 2.802 -0.370 0.177) 2.831 4.480 ( 3.191 -0.179 0.842) 3.306 4.499 ( 0.771 -4.102 0.696) 4.231 4.501 ( 0.759 -2.236 -0.202) 2.370 4.511 ( 0.551 -3.343 0.377) 3.409 4.535 ( 2.023 -4.002 -0.546) 4.517 4.703 ( -1.927 1.971 0.219) 2.765 4.750 ( -0.301 0.362 -0.301) 0.559 4.774 ( -0.678 -3.262 -0.203) 3.338 4.802 ( 0.641 -2.993 0.125) 3.063 4.944 ( -1.338 1.298 -0.068) 1.865 4.967 ( -0.331 -1.155 -0.009) 1.202 4.991 ( -0.828 2.323 -0.356) 2.492 5.023 ( -0.098 0.318 -0.129) 0.357 5.036 ( -1.138 -0.347 -0.204) 1.207 5.061 ( -0.194 -1.659 -0.147) 1.676 5.092 ( -0.163 0.290 0.089) 0.344 5.098 ( -0.951 -0.409 -0.052) 1.036 5.140 ( -0.475 -0.340 -0.528) 0.787 5.159 ( 0.517 -1.787 0.604) 1.956 5.198 ( 0.293 -0.688 0.163) 0.765 5.206 ( -0.059 -1.450 0.142) 1.458 5.310 ( -0.061 0.367 0.295) 0.475 5.315 ( -0.103 -0.181 -0.262) 0.335 5.380 ( -0.488 0.527 -0.240) 0.757 5.390 ( -0.813 -0.437 0.235) 0.953 5.475 ( 0.671 1.220 0.587) 1.511 5.492 ( 0.452 -0.618 0.282) 0.816 5.500 ( 0.765 1.109 -0.740) 1.537 5.516 ( 1.124 -0.407 -0.295) 1.231 5.578 ( -0.580 0.843 -0.237) 1.050 5.585 ( -0.756 0.095 -0.182) 0.783 5.594 ( -1.244 1.100 0.310) 1.689 5.612 ( -0.793 -0.575 0.346) 1.039 5.697 ( 1.157 2.089 -0.022) 2.388 5.722 ( 2.073 0.941 0.233) 2.288 5.747 ( 1.840 0.473 -0.229) 1.913 5.756 ( 1.938 0.509 -0.079) 2.005 5.799 ( -0.391 1.019 -0.223) 1.114 5.842 ( -1.016 -1.089 0.192) 1.502 5.843 ( -1.418 0.755 -0.184) 1.617 5.879 ( -1.103 -0.754 0.221) 1.354 5.896 ( -0.580 2.704 0.200) 2.773 5.924 ( -0.227 1.059 -0.130) 1.090 5.949 ( -0.170 -2.198 0.122) 2.207 5.972 ( -0.580 -2.278 0.060) 2.352 6.016 ( -0.065 1.855 -0.153) 1.862 6.045 ( 0.704 1.391 -0.306) 1.589 6.064 ( 0.024 -1.725 0.148) 1.732 6.080 ( 1.054 -1.439 -0.201) 1.795 6.132 ( -0.469 -0.557 0.299) 0.787 6.139 ( 0.117 -1.172 0.134) 1.186 6.179 ( 0.225 -0.284 -0.082) 0.371 6.187 ( 0.154 -1.002 -0.058) 1.015 6.358 ( -0.317 0.719 -0.016) 0.786 6.361 ( -0.264 0.446 0.232) 0.568 6.397 ( -0.302 0.653 -0.064) 0.722 6.405 ( -0.166 -0.168 -0.142) 0.275 6.714 ( -0.020 0.242 0.010) 0.243 6.717 ( 0.075 -0.037 0.026) 0.088 6.722 ( -0.071 0.244 -0.037) 0.257 6.725 ( -0.026 -0.083 0.000) 0.087 ======================= Grid point 21 (9/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -1.692 0.000 14.936) 15.032 0.390 ( 4.588 0.000 17.548) 18.138 0.585 ( -2.772 0.000 2.686) 3.860 0.664 ( -2.040 0.000 14.671) 14.813 0.717 ( -2.247 0.000 -12.149) 12.355 0.971 ( 0.866 0.000 1.987) 2.168 1.100 ( 0.049 0.000 -5.550) 5.550 1.134 ( -3.454 0.000 -6.182) 7.081 1.245 ( 2.152 0.000 -0.351) 2.181 1.249 ( 12.195 0.000 -1.098) 12.244 1.277 ( -0.313 0.000 -3.953) 3.965 1.287 ( -2.795 0.000 -1.609) 3.225 1.334 ( -1.813 0.000 0.060) 1.814 1.355 ( 2.925 0.000 -1.045) 3.106 1.382 ( -7.995 0.000 1.452) 8.126 1.409 ( 4.301 0.000 -0.337) 4.314 1.444 ( -2.515 0.000 3.946) 4.680 1.542 ( -2.074 0.000 -3.716) 4.255 1.565 ( 0.660 0.000 2.161) 2.259 1.621 ( -1.164 0.000 -2.275) 2.555 1.702 ( 4.034 0.000 2.361) 4.674 1.737 ( 5.039 0.000 1.254) 5.193 1.740 ( -2.946 0.000 0.562) 2.999 1.758 ( -4.400 0.000 1.515) 4.653 1.769 ( 1.970 0.000 0.040) 1.970 1.782 ( -3.343 0.000 -4.635) 5.715 1.836 ( -1.267 0.000 1.741) 2.153 1.868 ( 0.940 0.000 -0.454) 1.043 1.944 ( -0.975 0.000 0.760) 1.237 1.959 ( 0.142 0.000 -2.131) 2.136 2.034 ( -0.843 0.000 -2.489) 2.628 2.034 ( 1.310 0.000 -0.790) 1.530 2.083 ( 5.712 0.000 3.695) 6.803 2.159 ( -3.132 0.000 -1.904) 3.665 2.165 ( -2.746 0.000 1.386) 3.077 2.209 ( 2.003 0.000 -2.254) 3.015 2.229 ( -0.935 0.000 1.617) 1.868 2.248 ( -0.224 0.000 -1.354) 1.373 2.249 ( 2.674 0.000 2.471) 3.641 2.295 ( -0.238 0.000 -0.056) 0.245 2.307 ( -0.925 0.000 -0.164) 0.940 2.307 ( -1.158 0.000 -1.066) 1.573 2.338 ( 1.154 0.000 0.715) 1.357 2.340 ( -0.580 0.000 1.946) 2.031 2.364 ( 1.067 0.000 -0.570) 1.210 2.396 ( -1.920 0.000 -2.452) 3.114 2.427 ( -1.846 0.000 0.207) 1.857 2.444 ( 0.399 0.000 -1.730) 1.776 2.510 ( -1.117 0.000 -0.810) 1.379 2.513 ( 1.111 0.000 -0.630) 1.277 2.563 ( 2.150 0.000 1.154) 2.440 2.591 ( -2.097 0.000 1.817) 2.774 2.597 ( -1.454 0.000 -0.606) 1.575 2.604 ( 0.659 0.000 0.964) 1.168 2.616 ( -0.437 0.000 1.929) 1.978 2.622 ( 8.591 0.000 1.216) 8.677 2.657 ( -1.916 0.000 2.683) 3.296 2.696 ( 0.629 0.000 -1.013) 1.192 2.739 ( -1.937 0.000 -1.231) 2.295 2.751 ( 0.486 0.000 -1.729) 1.796 2.763 ( 0.684 0.000 2.479) 2.572 2.834 ( -2.126 0.000 -3.637) 4.213 2.851 ( 2.184 0.000 -0.080) 2.185 2.862 ( -1.067 0.000 -1.787) 2.081 2.898 ( -3.411 0.000 -0.436) 3.439 2.906 ( -1.477 0.000 0.559) 1.579 2.928 ( 3.867 0.000 -0.966) 3.986 2.977 ( -2.616 0.000 -1.542) 3.037 3.039 ( -1.446 0.000 2.420) 2.819 3.047 ( 1.610 0.000 2.025) 2.587 3.078 ( 2.105 0.000 3.107) 3.753 3.094 ( 1.884 0.000 3.291) 3.792 3.122 ( -1.629 0.000 -1.515) 2.225 3.131 ( -1.226 0.000 -0.551) 1.345 3.213 ( 1.069 0.000 0.319) 1.116 3.231 ( 0.206 0.000 -0.967) 0.989 3.250 ( 1.558 0.000 0.550) 1.652 3.278 ( -1.690 0.000 -2.313) 2.865 3.314 ( 0.278 0.000 1.527) 1.552 3.358 ( -0.942 0.000 -1.776) 2.011 3.442 ( 4.796 0.000 1.250) 4.956 3.454 ( -2.069 0.000 0.089) 2.071 3.465 ( -4.552 0.000 -0.761) 4.615 3.511 ( -2.222 0.000 -4.619) 5.126 3.535 ( 3.074 0.000 0.755) 3.165 3.552 ( -5.234 0.000 -0.047) 5.234 3.599 ( 3.721 0.000 2.719) 4.609 3.656 ( -1.837 0.000 -2.786) 3.337 3.663 ( 1.662 0.000 3.277) 3.675 3.667 ( -3.170 0.000 0.549) 3.218 3.737 ( 6.980 0.000 1.672) 7.177 3.749 ( 0.935 0.000 -1.983) 2.192 3.901 ( -3.081 0.000 -1.486) 3.420 3.908 ( -2.154 0.000 -0.496) 2.211 3.929 ( -2.584 0.000 3.508) 4.357 3.994 ( -0.642 0.000 2.296) 2.384 4.015 ( 1.052 0.000 -4.856) 4.968 4.048 ( 4.081 0.000 -3.391) 5.306 4.114 ( -1.623 0.000 1.043) 1.929 4.133 ( 6.176 0.000 -0.570) 6.202 4.213 ( -4.436 0.000 5.175) 6.816 4.240 ( 1.404 0.000 1.698) 2.204 4.249 ( -0.675 0.000 0.508) 0.845 4.315 ( 5.252 0.000 -4.203) 6.727 4.331 ( 4.637 0.000 1.933) 5.023 4.397 ( -3.148 0.000 -3.390) 4.626 4.525 ( 1.027 0.000 1.782) 2.057 4.566 ( -0.744 0.000 -1.866) 2.009 4.687 ( -0.951 0.000 1.559) 1.827 4.705 ( -0.543 0.000 -0.271) 0.607 4.767 ( -1.046 0.000 0.824) 1.331 4.793 ( 1.815 0.000 -1.231) 2.194 4.815 ( -0.465 0.000 0.447) 0.645 4.818 ( -0.146 0.000 0.353) 0.381 4.899 ( 0.185 0.000 1.028) 1.045 4.919 ( 0.408 0.000 -0.439) 0.600 4.924 ( -1.623 0.000 0.102) 1.626 4.929 ( -0.995 0.000 2.070) 2.297 4.932 ( -0.372 0.000 -1.010) 1.076 4.969 ( 1.122 0.000 -1.222) 1.659 5.052 ( -0.289 0.000 0.251) 0.383 5.055 ( -0.027 0.000 0.082) 0.086 5.070 ( 0.048 0.000 0.096) 0.107 5.072 ( 0.199 0.000 -0.071) 0.212 5.241 ( 1.724 0.000 0.234) 1.740 5.245 ( 0.336 0.000 -0.004) 0.336 5.272 ( -0.548 0.000 0.251) 0.603 5.281 ( -0.118 0.000 -0.530) 0.543 5.329 ( -0.094 0.000 -0.301) 0.316 5.330 ( -0.736 0.000 -0.447) 0.861 5.360 ( -3.224 0.000 -0.240) 3.233 5.365 ( 1.273 0.000 -0.431) 1.344 5.389 ( -0.414 0.000 1.007) 1.089 5.399 ( 1.487 0.000 0.299) 1.517 5.439 ( -0.252 0.000 0.776) 0.816 5.456 ( -0.152 0.000 -0.848) 0.861 5.505 ( 0.258 0.000 0.477) 0.542 5.520 ( 0.187 0.000 -0.611) 0.639 5.561 ( -1.272 0.000 0.500) 1.366 5.568 ( 0.576 0.000 -0.134) 0.591 5.641 ( 0.356 0.000 0.568) 0.670 5.655 ( -0.085 0.000 -0.577) 0.583 5.669 ( -0.420 0.000 0.238) 0.483 5.678 ( 0.172 0.000 -0.485) 0.515 5.740 ( 0.405 0.000 0.953) 1.035 5.760 ( -0.368 0.000 -0.891) 0.964 5.800 ( -0.112 0.000 0.379) 0.395 5.813 ( 0.947 0.000 -0.880) 1.293 5.859 ( 0.604 0.000 1.716) 1.819 5.889 ( -1.402 0.000 -0.826) 1.627 5.999 ( -0.812 0.000 1.305) 1.537 6.020 ( 0.103 0.000 -0.424) 0.436 6.027 ( -0.265 0.000 -0.085) 0.278 6.028 ( 0.553 0.000 -0.052) 0.556 6.074 ( 0.131 0.000 0.150) 0.199 6.089 ( 0.038 0.000 -1.269) 1.269 6.218 ( -0.329 0.000 -0.246) 0.411 6.220 ( 0.297 0.000 -0.248) 0.387 6.324 ( -0.128 0.000 0.081) 0.152 6.327 ( -0.243 0.000 0.398) 0.466 6.336 ( 0.047 0.000 0.484) 0.486 6.337 ( 0.002 0.000 1.045) 1.045 6.353 ( 0.852 0.000 0.149) 0.865 6.391 ( -2.977 0.000 -2.056) 3.618 6.702 ( -0.073 0.000 0.044) 0.085 6.703 ( 0.165 0.000 -0.073) 0.180 6.719 ( 0.004 0.000 0.352) 0.352 6.726 ( -0.005 0.000 -0.284) 0.284 ======================= Grid point 22 (10/20) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 12.570 0.000 8.905) 15.405 0.532 ( 10.233 0.000 12.260) 15.969 0.765 ( 9.604 0.000 -7.389) 12.117 0.798 ( 4.638 0.000 -6.954) 8.359 0.840 ( -8.246 0.000 3.612) 9.003 0.900 ( 6.200 0.000 6.427) 8.930 0.971 ( -7.868 0.000 -7.084) 10.587 0.991 ( -6.775 0.000 -6.846) 9.631 1.004 ( -2.059 0.000 6.469) 6.789 1.233 ( 2.135 0.000 -3.644) 4.223 1.309 ( -1.790 0.000 3.459) 3.895 1.330 ( -2.286 0.000 2.504) 3.390 1.336 ( -3.436 0.000 -0.615) 3.490 1.382 ( 1.032 0.000 -1.936) 2.194 1.420 ( 4.112 0.000 -0.817) 4.192 1.498 ( -2.667 0.000 1.027) 2.858 1.504 ( 1.018 0.000 1.204) 1.577 1.566 ( -3.528 0.000 0.522) 3.567 1.594 ( 5.355 0.000 -1.554) 5.576 1.625 ( 4.480 0.000 0.562) 4.515 1.650 ( 3.349 0.000 -0.144) 3.353 1.712 ( 1.052 0.000 0.182) 1.068 1.748 ( -1.956 0.000 0.219) 1.968 1.757 ( 1.373 0.000 -1.257) 1.862 1.805 ( -0.766 0.000 1.598) 1.773 1.832 ( 2.731 0.000 0.868) 2.866 1.884 ( 4.058 0.000 -0.814) 4.139 1.907 ( -0.843 0.000 -0.373) 0.922 1.940 ( 2.814 0.000 0.688) 2.897 1.970 ( -1.341 0.000 2.524) 2.858 1.991 ( -0.028 0.000 -3.530) 3.530 1.993 ( -2.837 0.000 0.460) 2.874 2.036 ( -5.785 0.000 -1.158) 5.900 2.065 ( -4.971 0.000 -0.411) 4.988 2.162 ( -0.568 0.000 2.679) 2.739 2.191 ( -1.779 0.000 -2.159) 2.797 2.220 ( -0.775 0.000 -0.344) 0.848 2.236 ( 0.942 0.000 -1.195) 1.522 2.247 ( -0.046 0.000 1.148) 1.149 2.280 ( -1.125 0.000 -0.756) 1.355 2.314 ( 0.635 0.000 0.685) 0.934 2.345 ( 2.842 0.000 -1.213) 3.090 2.352 ( -0.015 0.000 3.349) 3.349 2.376 ( 2.037 0.000 0.004) 2.037 2.378 ( 1.909 0.000 0.593) 1.999 2.404 ( 2.409 0.000 -1.546) 2.862 2.445 ( 1.752 0.000 -0.358) 1.788 2.474 ( 1.063 0.000 -1.156) 1.571 2.479 ( -1.577 0.000 2.168) 2.681 2.483 ( -5.405 0.000 -1.584) 5.632 2.516 ( -3.478 0.000 2.779) 4.452 2.537 ( 1.594 0.000 -0.804) 1.785 2.560 ( -4.217 0.000 0.571) 4.256 2.576 ( -2.068 0.000 -1.774) 2.725 2.603 ( 1.820 0.000 -0.402) 1.864 2.642 ( 2.006 0.000 0.448) 2.056 2.666 ( -1.930 0.000 -1.847) 2.671 2.696 ( -2.976 0.000 2.219) 3.713 2.721 ( -0.094 0.000 -3.156) 3.157 2.722 ( -2.605 0.000 0.064) 2.606 2.779 ( 0.038 0.000 0.585) 0.586 2.798 ( 0.634 0.000 -1.221) 1.376 2.832 ( -0.956 0.000 3.445) 3.575 2.870 ( 0.547 0.000 0.510) 0.748 2.922 ( 3.207 0.000 -0.727) 3.289 2.938 ( 3.419 0.000 0.661) 3.483 2.959 ( 3.396 0.000 -4.220) 5.416 2.997 ( -1.229 0.000 0.203) 1.246 3.004 ( -1.165 0.000 4.024) 4.189 3.012 ( -1.491 0.000 2.925) 3.283 3.057 ( -0.158 0.000 -3.133) 3.137 3.082 ( -4.057 0.000 -0.116) 4.058 3.085 ( -2.599 0.000 -2.359) 3.510 3.095 ( -2.407 0.000 -0.802) 2.537 3.200 ( -0.336 0.000 1.629) 1.663 3.228 ( -0.333 0.000 0.533) 0.629 3.264 ( 0.700 0.000 0.640) 0.948 3.310 ( 2.948 0.000 0.373) 2.972 3.317 ( -1.342 0.000 1.792) 2.239 3.325 ( -1.547 0.000 -1.335) 2.043 3.375 ( -1.740 0.000 -1.048) 2.031 3.407 ( -4.185 0.000 2.215) 4.735 3.439 ( 0.579 0.000 -4.155) 4.195 3.446 ( -0.199 0.000 0.355) 0.407 3.550 ( -3.687 0.000 -3.663) 5.197 3.551 ( 4.799 0.000 1.535) 5.039 3.608 ( -2.070 0.000 -2.707) 3.408 3.629 ( 0.969 0.000 1.300) 1.622 3.674 ( 0.388 0.000 -1.048) 1.117 3.693 ( -0.345 0.000 1.476) 1.515 3.781 ( -2.810 0.000 2.497) 3.759 3.795 ( 0.438 0.000 -2.478) 2.516 3.905 ( 2.030 0.000 5.867) 6.208 3.945 ( 6.156 0.000 4.728) 7.762 3.957 ( 8.559 0.000 -3.187) 9.133 4.001 ( 0.133 0.000 4.354) 4.356 4.027 ( -2.494 0.000 -2.614) 3.613 4.072 ( 0.913 0.000 -2.229) 2.408 4.092 ( -1.514 0.000 -0.277) 1.540 4.147 ( 0.611 0.000 1.474) 1.595 4.160 ( -4.391 0.000 4.474) 6.269 4.196 ( -3.563 0.000 0.668) 3.625 4.235 ( -3.650 0.000 -2.003) 4.164 4.247 ( 0.358 0.000 -2.754) 2.777 4.368 ( 2.679 0.000 -1.850) 3.255 4.380 ( -1.531 0.000 1.905) 2.444 4.555 ( 2.793 0.000 -0.746) 2.891 4.587 ( 4.764 0.000 0.104) 4.765 4.659 ( -2.942 0.000 2.056) 3.589 4.681 ( -3.127 0.000 -1.287) 3.382 4.766 ( -0.051 0.000 -1.223) 1.224 4.776 ( -1.955 0.000 1.080) 2.233 4.823 ( 0.890 0.000 0.731) 1.151 4.826 ( 2.058 0.000 -0.746) 2.189 4.897 ( -0.024 0.000 0.935) 0.936 4.913 ( 0.187 0.000 1.224) 1.238 4.928 ( 0.226 0.000 -1.412) 1.430 4.939 ( 0.049 0.000 -1.011) 1.012 4.962 ( 1.386 0.000 -0.597) 1.509 4.982 ( 0.137 0.000 -0.268) 0.301 5.055 ( 0.130 0.000 0.354) 0.377 5.058 ( 0.505 0.000 -0.290) 0.583 5.088 ( 1.319 0.000 0.176) 1.331 5.100 ( 2.331 0.000 -0.020) 2.331 5.197 ( -4.663 0.000 -0.410) 4.681 5.211 ( -3.118 0.000 0.172) 3.122 5.253 ( -0.021 0.000 0.778) 0.778 5.275 ( 1.157 0.000 -0.434) 1.236 5.307 ( 0.377 0.000 -0.044) 0.380 5.351 ( -0.124 0.000 0.008) 0.124 5.352 ( -2.364 0.000 -0.565) 2.430 5.368 ( -1.792 0.000 -0.407) 1.838 5.401 ( 0.497 0.000 1.745) 1.814 5.430 ( 0.461 0.000 -0.242) 0.520 5.435 ( 0.475 0.000 -0.402) 0.622 5.443 ( -0.098 0.000 -0.500) 0.509 5.543 ( 1.617 0.000 0.389) 1.663 5.555 ( 1.672 0.000 -0.461) 1.734 5.622 ( 2.775 0.000 -0.026) 2.776 5.628 ( 2.692 0.000 0.665) 2.773 5.679 ( -0.462 0.000 0.639) 0.789 5.690 ( 2.614 0.000 2.731) 3.780 5.696 ( 0.676 0.000 0.537) 0.863 5.706 ( 1.285 0.000 -0.411) 1.349 5.736 ( -1.588 0.000 -1.216) 2.000 5.788 ( -0.540 0.000 -0.187) 0.571 5.795 ( 2.117 0.000 -3.869) 4.410 5.809 ( -1.386 0.000 -1.541) 2.073 5.855 ( -0.759 0.000 2.788) 2.890 5.897 ( 1.724 0.000 -3.271) 3.697 6.013 ( 1.200 0.000 -0.083) 1.202 6.019 ( -0.146 0.000 -0.003) 0.146 6.021 ( 1.240 0.000 0.662) 1.405 6.053 ( 0.880 0.000 0.200) 0.902 6.074 ( -0.557 0.000 0.262) 0.615 6.085 ( -0.357 0.000 -1.540) 1.581 6.216 ( 0.391 0.000 -0.861) 0.946 6.219 ( -0.651 0.000 0.325) 0.728 6.256 ( -1.542 0.000 1.879) 2.431 6.297 ( -1.853 0.000 -0.819) 2.026 6.326 ( 0.063 0.000 0.325) 0.331 6.332 ( -0.406 0.000 1.417) 1.474 6.353 ( -0.303 0.000 0.873) 0.924 6.386 ( 0.406 0.000 -1.847) 1.891 6.705 ( 0.232 0.000 0.069) 0.242 6.708 ( 0.147 0.000 -0.091) 0.173 6.716 ( -0.142 0.000 0.303) 0.334 6.723 ( -0.149 0.000 -0.301) 0.336 ======================= Grid point 23 (11/20) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -12.911 0.000 9.475) 16.015 0.578 ( -15.941 0.000 6.536) 17.229 0.731 ( -8.435 0.000 -7.636) 11.378 0.779 ( 7.184 0.000 1.778) 7.401 0.870 ( 15.966 0.000 2.917) 16.230 0.888 ( -0.249 0.000 -8.044) 8.048 0.953 ( -7.780 0.000 4.979) 9.237 0.997 ( 8.010 0.000 -4.235) 9.060 1.055 ( -0.999 0.000 2.048) 2.278 1.167 ( -4.982 0.000 -5.656) 7.537 1.302 ( 0.861 0.000 3.924) 4.017 1.306 ( 1.918 0.000 2.855) 3.440 1.359 ( 2.297 0.000 0.075) 2.298 1.384 ( -1.410 0.000 -2.894) 3.219 1.443 ( 6.343 0.000 -1.142) 6.445 1.473 ( -4.251 0.000 1.842) 4.633 1.522 ( -1.320 0.000 -0.257) 1.345 1.526 ( -0.795 0.000 3.405) 3.497 1.608 ( -1.024 0.000 -1.431) 1.760 1.647 ( -4.518 0.000 -0.468) 4.543 1.652 ( -2.431 0.000 -2.015) 3.157 1.698 ( -1.400 0.000 1.381) 1.967 1.749 ( 0.223 0.000 -0.329) 0.397 1.783 ( 4.369 0.000 -1.965) 4.790 1.841 ( -3.113 0.000 0.123) 3.116 1.859 ( -4.174 0.000 -1.043) 4.302 1.882 ( -1.975 0.000 -1.518) 2.491 1.882 ( -2.428 0.000 2.895) 3.778 1.917 ( 3.282 0.000 -1.068) 3.452 1.953 ( 3.349 0.000 5.429) 6.379 1.971 ( -0.472 0.000 1.541) 1.612 1.989 ( 3.064 0.000 -0.532) 3.110 2.016 ( -0.994 0.000 -3.130) 3.285 2.115 ( 7.605 0.000 -3.113) 8.217 2.141 ( 1.577 0.000 1.479) 2.162 2.196 ( 0.188 0.000 -0.376) 0.420 2.205 ( 0.724 0.000 1.832) 1.970 2.228 ( -1.128 0.000 -0.921) 1.456 2.281 ( -1.088 0.000 0.611) 1.248 2.286 ( 1.580 0.000 -2.375) 2.852 2.318 ( 0.160 0.000 1.126) 1.137 2.334 ( -3.199 0.000 -1.072) 3.374 2.352 ( -1.415 0.000 1.586) 2.125 2.376 ( -3.033 0.000 0.116) 3.035 2.391 ( -3.938 0.000 0.744) 4.007 2.419 ( 6.340 0.000 2.271) 6.735 2.428 ( 0.335 0.000 -2.135) 2.161 2.449 ( -0.099 0.000 -2.438) 2.440 2.460 ( 0.133 0.000 0.757) 0.769 2.499 ( -0.028 0.000 2.584) 2.584 2.515 ( 2.369 0.000 0.709) 2.473 2.529 ( 2.368 0.000 -0.349) 2.394 2.557 ( 2.658 0.000 0.296) 2.674 2.592 ( -1.519 0.000 0.335) 1.555 2.599 ( -2.935 0.000 -0.785) 3.038 2.609 ( 1.271 0.000 -0.403) 1.333 2.679 ( 0.458 0.000 1.235) 1.317 2.691 ( 2.927 0.000 -1.675) 3.372 2.735 ( 0.229 0.000 -0.467) 0.520 2.740 ( 1.984 0.000 -3.232) 3.793 2.785 ( -0.082 0.000 0.632) 0.637 2.825 ( 1.341 0.000 -2.569) 2.898 2.835 ( -0.259 0.000 4.070) 4.078 2.859 ( -0.951 0.000 0.781) 1.231 2.893 ( -0.526 0.000 -2.213) 2.275 2.966 ( -2.560 0.000 -0.857) 2.699 2.974 ( -1.877 0.000 0.366) 1.913 2.989 ( -0.943 0.000 1.720) 1.961 2.996 ( -1.750 0.000 -0.384) 1.791 3.015 ( 4.451 0.000 1.020) 4.566 3.028 ( 3.163 0.000 2.591) 4.089 3.081 ( 0.020 0.000 -2.161) 2.162 3.084 ( 1.736 0.000 -1.007) 2.007 3.100 ( 2.618 0.000 -1.827) 3.193 3.204 ( 0.467 0.000 2.703) 2.743 3.218 ( -1.172 0.000 -0.290) 1.207 3.271 ( -2.535 0.000 -1.171) 2.793 3.275 ( 0.245 0.000 2.148) 2.162 3.329 ( -1.057 0.000 0.326) 1.106 3.332 ( 4.447 0.000 0.518) 4.477 3.360 ( 0.991 0.000 -1.183) 1.543 3.393 ( 2.829 0.000 0.644) 2.901 3.487 ( 1.713 0.000 -4.867) 5.160 3.519 ( 5.386 0.000 -1.217) 5.522 3.541 ( 3.613 0.000 2.291) 4.278 3.554 ( -2.924 0.000 -5.444) 6.180 3.590 ( -1.653 0.000 -0.582) 1.752 3.624 ( -3.560 0.000 1.341) 3.804 3.650 ( 2.277 0.000 0.308) 2.298 3.695 ( 1.662 0.000 0.398) 1.709 3.781 ( -2.108 0.000 -0.613) 2.195 3.782 ( -5.305 0.000 2.538) 5.881 3.879 ( -2.090 0.000 1.101) 2.362 3.913 ( -1.044 0.000 6.226) 6.313 3.954 ( -1.139 0.000 5.196) 5.319 4.012 ( -2.237 0.000 2.675) 3.487 4.040 ( -1.171 0.000 -1.005) 1.543 4.062 ( -4.356 0.000 -3.617) 5.662 4.101 ( 1.963 0.000 -0.474) 2.019 4.143 ( 1.455 0.000 5.209) 5.409 4.180 ( 2.337 0.000 -2.795) 3.644 4.202 ( 3.328 0.000 -1.134) 3.516 4.221 ( 1.060 0.000 -0.622) 1.229 4.271 ( 2.021 0.000 -3.126) 3.722 4.314 ( -3.252 0.000 2.549) 4.132 4.401 ( 0.523 0.000 0.063) 0.526 4.551 ( -5.660 0.000 -0.486) 5.681 4.578 ( -2.304 0.000 0.657) 2.396 4.656 ( 3.976 0.000 1.213) 4.157 4.702 ( 3.811 0.000 -1.508) 4.098 4.745 ( -0.218 0.000 0.528) 0.571 4.789 ( 1.668 0.000 -0.250) 1.687 4.813 ( -0.777 0.000 0.384) 0.866 4.840 ( -2.375 0.000 -0.725) 2.483 4.894 ( -0.092 0.000 1.293) 1.297 4.918 ( 0.454 0.000 1.143) 1.230 4.922 ( -0.359 0.000 -0.982) 1.046 4.946 ( 0.423 0.000 -1.795) 1.844 4.963 ( -1.593 0.000 -0.496) 1.668 4.979 ( -0.270 0.000 -0.117) 0.295 5.056 ( -0.090 0.000 0.156) 0.180 5.065 ( 0.013 0.000 -0.623) 0.623 5.089 ( -1.868 0.000 -0.162) 1.875 5.094 ( -2.228 0.000 0.542) 2.293 5.189 ( 2.601 0.000 0.032) 2.601 5.207 ( 3.758 0.000 0.386) 3.778 5.270 ( -0.180 0.000 0.338) 0.383 5.284 ( -0.219 0.000 -1.362) 1.380 5.311 ( -0.653 0.000 -0.742) 0.988 5.330 ( 2.647 0.000 1.060) 2.852 5.356 ( 1.716 0.000 -0.395) 1.761 5.364 ( 0.578 0.000 0.146) 0.596 5.414 ( 0.092 0.000 1.574) 1.577 5.424 ( -1.157 0.000 -0.444) 1.239 5.440 ( 0.134 0.000 -0.371) 0.394 5.443 ( 0.182 0.000 -1.056) 1.071 5.544 ( -1.518 0.000 0.420) 1.575 5.554 ( -1.867 0.000 -0.548) 1.946 5.615 ( -2.410 0.000 0.372) 2.438 5.635 ( -4.308 0.000 0.466) 4.333 5.657 ( -0.913 0.000 2.127) 2.314 5.693 ( -0.985 0.000 -0.363) 1.050 5.697 ( 0.868 0.000 1.251) 1.523 5.706 ( -1.542 0.000 0.240) 1.561 5.752 ( 1.138 0.000 -0.202) 1.155 5.776 ( -0.495 0.000 -1.925) 1.988 5.795 ( 0.740 0.000 0.846) 1.124 5.811 ( -1.862 0.000 -5.026) 5.360 5.839 ( 0.033 0.000 1.937) 1.937 5.904 ( -0.017 0.000 -1.287) 1.287 6.018 ( 0.010 0.000 0.544) 0.544 6.019 ( 0.224 0.000 -0.180) 0.288 6.037 ( -1.454 0.000 -0.730) 1.627 6.038 ( -1.528 0.000 0.928) 1.788 6.070 ( 0.701 0.000 -0.316) 0.769 6.087 ( 0.194 0.000 -0.901) 0.921 6.211 ( 0.301 0.000 -0.289) 0.417 6.227 ( -0.238 0.000 -0.607) 0.652 6.275 ( 2.345 0.000 1.375) 2.718 6.288 ( 2.024 0.000 -1.022) 2.267 6.330 ( 0.116 0.000 0.428) 0.443 6.331 ( 0.305 0.000 0.945) 0.993 6.348 ( -0.203 0.000 0.606) 0.639 6.402 ( 1.125 0.000 -2.300) 2.560 6.706 ( -0.169 0.000 0.091) 0.192 6.707 ( -0.253 0.000 -0.136) 0.287 6.716 ( 0.141 0.000 0.315) 0.345 6.723 ( 0.152 0.000 -0.277) 0.316 ======================= Grid point 24 (12/20) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 1.570 9.468 12.162) 15.492 0.528 ( 1.367 11.678 11.985) 16.789 0.722 ( -1.164 9.951 -6.753) 12.082 0.791 ( -1.692 6.743 -10.001) 12.180 0.862 ( -3.216 17.030 11.929) 21.040 1.023 ( -0.178 5.224 2.409) 5.755 1.107 ( 2.977 0.173 -3.308) 4.454 1.140 ( -1.371 3.267 -4.735) 5.914 1.244 ( -4.867 1.188 1.565) 5.249 1.283 ( 2.045 2.390 1.076) 3.325 1.292 ( 6.329 1.961 -0.717) 6.665 1.321 ( 3.217 -0.687 1.784) 3.742 1.326 ( 3.425 2.428 -3.048) 5.188 1.360 ( -5.303 1.065 -1.241) 5.549 1.389 ( -0.200 0.242 1.048) 1.094 1.412 ( -3.008 1.148 -0.390) 3.243 1.436 ( -1.204 0.366 2.588) 2.878 1.515 ( -0.551 -1.851 -4.425) 4.828 1.587 ( -1.627 -2.254 0.416) 2.811 1.604 ( 1.900 1.560 -0.868) 2.607 1.693 ( 0.635 -1.024 1.089) 1.624 1.700 ( 1.210 -1.280 1.674) 2.430 1.721 ( -0.388 -1.336 -0.522) 1.486 1.768 ( -0.322 1.042 -2.834) 3.037 1.797 ( 0.976 2.819 1.177) 3.207 1.844 ( -1.499 2.849 -2.709) 4.207 1.873 ( 1.620 1.968 -0.091) 2.551 1.903 ( 0.351 1.534 1.141) 1.944 1.946 ( -0.354 -3.568 -1.049) 3.735 1.958 ( -0.848 1.506 0.392) 1.772 2.002 ( 0.216 -0.235 -1.034) 1.082 2.034 ( -0.774 -0.031 -3.646) 3.727 2.072 ( 2.204 -1.116 3.292) 4.116 2.135 ( -1.760 -2.427 -2.154) 3.691 2.158 ( 0.162 -0.806 1.481) 1.694 2.162 ( -2.112 -3.221 1.765) 4.237 2.200 ( 0.356 -4.011 -0.581) 4.068 2.216 ( 1.954 -2.895 -1.741) 3.903 2.229 ( 0.293 -3.785 1.245) 3.995 2.242 ( 1.031 -0.689 0.340) 1.286 2.285 ( 0.001 -0.855 0.059) 0.857 2.302 ( 0.251 -1.193 -0.834) 1.477 2.322 ( -0.881 -0.916 0.516) 1.372 2.335 ( 1.443 -0.845 -0.128) 1.677 2.370 ( -1.340 -2.754 0.861) 3.181 2.395 ( -1.776 1.472 -0.310) 2.328 2.427 ( -1.842 -0.119 0.848) 2.032 2.435 ( 1.871 0.003 0.423) 1.919 2.496 ( -0.072 -2.359 2.177) 3.211 2.532 ( 0.253 -1.966 1.564) 2.525 2.553 ( -1.460 -2.504 -0.247) 2.909 2.555 ( 0.205 -1.674 0.442) 1.744 2.562 ( -0.221 0.988 -1.530) 1.834 2.584 ( -0.725 -0.876 -1.999) 2.300 2.622 ( 1.668 1.019 -0.414) 1.998 2.635 ( 1.166 -0.801 -0.417) 1.475 2.675 ( -0.087 -0.942 1.455) 1.736 2.702 ( 2.228 2.640 0.751) 3.535 2.727 ( 0.074 -0.990 -0.128) 1.001 2.758 ( 2.434 -2.135 1.253) 3.472 2.775 ( -2.734 1.812 -2.973) 4.426 2.806 ( 0.375 0.526 1.168) 1.335 2.826 ( -3.398 0.834 -3.284) 4.798 2.873 ( 0.385 -0.347 -2.806) 2.854 2.899 ( -1.511 0.627 0.952) 1.892 2.924 ( -0.208 0.956 -1.137) 1.499 2.939 ( 1.960 0.754 1.201) 2.419 2.991 ( -1.268 -0.723 -2.002) 2.477 3.010 ( 1.716 -1.469 2.309) 3.230 3.038 ( 1.803 -1.840 3.539) 4.377 3.045 ( -0.685 -2.172 0.866) 2.436 3.101 ( 0.596 -0.739 1.768) 2.007 3.106 ( -0.136 -0.856 -0.917) 1.262 3.144 ( -2.902 0.526 -0.638) 3.018 3.173 ( 0.429 -2.224 2.234) 3.181 3.241 ( 1.036 0.161 -1.815) 2.096 3.261 ( 1.144 0.463 0.891) 1.522 3.289 ( -1.170 -0.630 -1.268) 1.836 3.315 ( 0.221 0.903 0.050) 0.931 3.327 ( -0.834 0.280 -0.727) 1.141 3.412 ( -2.357 -1.581 2.295) 3.650 3.436 ( 3.096 -1.184 0.229) 3.322 3.489 ( 1.958 -2.017 1.641) 3.255 3.504 ( -2.748 0.497 -1.026) 2.975 3.546 ( -0.073 1.564 -2.817) 3.223 3.562 ( -3.819 0.888 -2.701) 4.761 3.577 ( 0.401 -1.658 2.584) 3.096 3.617 ( 0.575 -1.751 -0.885) 2.045 3.662 ( -0.824 0.580 -0.030) 1.008 3.692 ( 1.167 0.322 0.340) 1.258 3.743 ( 4.062 1.535 0.047) 4.342 3.757 ( 2.101 0.470 0.297) 2.173 3.889 ( -2.809 -1.096 -0.629) 3.080 3.902 ( -0.459 -0.349 -3.026) 3.081 3.930 ( -2.038 0.216 4.143) 4.622 3.990 ( 0.086 -0.992 1.080) 1.470 4.005 ( 1.239 0.676 0.050) 1.412 4.042 ( 2.874 0.049 -3.523) 4.547 4.109 ( 0.133 -0.762 0.847) 1.147 4.117 ( -0.562 0.879 -0.047) 1.045 4.206 ( -3.741 -0.416 4.210) 5.647 4.236 ( -1.037 -0.106 1.870) 2.140 4.248 ( 0.054 -0.429 0.725) 0.844 4.265 ( 3.128 -0.903 0.211) 3.262 4.338 ( 3.172 0.914 1.885) 3.801 4.375 ( -1.377 1.186 -1.619) 2.434 4.493 ( 1.442 -2.212 0.972) 2.814 4.536 ( -1.109 -1.239 -2.888) 3.333 4.644 ( -1.710 -4.081 1.866) 4.802 4.665 ( -0.110 -4.395 -0.127) 4.398 4.712 ( 0.212 -4.540 0.214) 4.550 4.725 ( 0.707 -5.764 -0.819) 5.865 4.767 ( -0.330 -2.975 0.865) 3.116 4.786 ( 0.327 -2.122 -0.906) 2.330 4.870 ( -0.310 -2.176 0.146) 2.203 4.879 ( -0.004 -2.412 -0.558) 2.475 4.923 ( 1.106 0.960 0.379) 1.513 4.934 ( -0.810 1.003 -0.482) 1.376 4.951 ( -1.735 1.724 1.682) 2.969 4.984 ( 1.331 1.102 -1.141) 2.071 5.063 ( 0.417 0.634 1.142) 1.371 5.086 ( -0.480 1.370 -0.891) 1.703 5.130 ( -0.614 4.139 0.649) 4.235 5.143 ( 0.639 3.720 -0.394) 3.795 5.211 ( 1.060 -2.997 0.246) 3.188 5.218 ( -0.399 -1.898 -0.376) 1.975 5.247 ( -0.654 -2.352 0.588) 2.511 5.257 ( 0.121 -2.534 -0.045) 2.537 5.317 ( -0.413 -0.170 -0.479) 0.655 5.319 ( -0.315 0.006 -0.542) 0.627 5.365 ( 0.332 0.243 0.795) 0.895 5.379 ( -0.053 0.706 -0.404) 0.815 5.412 ( -0.509 2.105 0.446) 2.211 5.422 ( 0.339 1.838 -0.144) 1.875 5.461 ( 0.816 1.273 0.648) 1.645 5.479 ( -0.634 0.565 -0.989) 1.304 5.554 ( 0.357 0.320 0.477) 0.676 5.559 ( -2.034 1.602 0.386) 2.617 5.569 ( 1.559 2.234 0.977) 2.895 5.614 ( 0.032 2.575 -2.634) 3.684 5.655 ( 0.050 0.481 0.033) 0.485 5.661 ( 1.733 0.079 -0.360) 1.772 5.670 ( 0.681 -0.300 0.060) 0.747 5.674 ( -1.841 0.659 -0.363) 1.989 5.752 ( -0.209 1.942 0.698) 2.074 5.767 ( -0.073 1.154 -0.699) 1.351 5.824 ( -1.631 1.625 0.100) 2.304 5.837 ( 2.161 1.281 -0.601) 2.583 5.870 ( 0.155 1.328 0.432) 1.405 5.882 ( -0.481 -0.044 -0.113) 0.496 5.999 ( 0.097 -0.098 1.285) 1.292 6.019 ( -0.517 -0.179 -0.463) 0.717 6.034 ( -0.198 0.540 0.192) 0.606 6.036 ( 0.116 -0.182 0.148) 0.262 6.066 ( -0.189 -0.601 0.772) 0.996 6.103 ( 0.664 0.364 -2.496) 2.608 6.202 ( -0.317 -1.322 0.354) 1.405 6.217 ( 0.365 -0.641 -0.829) 1.110 6.253 ( -0.138 -3.686 1.896) 4.147 6.287 ( -0.284 -3.549 -1.303) 3.791 6.333 ( -0.617 0.194 1.015) 1.204 6.347 ( 1.001 0.572 1.214) 1.674 6.371 ( 0.503 0.553 -1.055) 1.293 6.398 ( -1.278 0.002 -1.665) 2.099 6.705 ( -0.054 0.271 0.076) 0.287 6.706 ( 0.058 0.292 -0.090) 0.311 6.717 ( -0.016 -0.053 0.325) 0.329 6.724 ( 0.024 -0.076 -0.295) 0.306 ======================= Grid point 25 (13/20) ======================= q-point: ( 0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 9.995 7.993 6.113) 14.183 0.696 ( 7.444 13.004 5.934) 16.116 0.821 ( 6.052 3.896 -6.358) 9.604 0.872 ( -2.997 7.878 -1.121) 8.503 0.906 ( 0.814 7.038 -0.988) 7.154 0.940 ( -4.547 2.568 -0.533) 5.249 1.005 ( -4.329 6.148 -2.495) 7.922 1.061 ( -2.973 5.508 4.631) 7.787 1.077 ( -1.127 6.732 -3.119) 7.505 1.206 ( 3.183 -0.821 1.776) 3.736 1.312 ( -3.816 -1.419 2.111) 4.586 1.338 ( 0.917 1.153 1.228) 1.918 1.351 ( -3.587 0.920 -0.914) 3.814 1.423 ( 3.593 2.579 -0.151) 4.426 1.432 ( 2.197 1.418 -0.262) 2.628 1.469 ( 1.598 -0.855 0.727) 1.953 1.550 ( 4.891 0.978 -0.864) 5.062 1.571 ( -0.902 0.750 -0.848) 1.448 1.580 ( 0.424 -0.175 -1.007) 1.107 1.607 ( 4.337 -0.717 0.062) 4.396 1.697 ( -2.532 1.213 3.066) 4.157 1.724 ( 1.550 1.843 -0.992) 2.605 1.735 ( 1.656 1.074 1.710) 2.611 1.778 ( -0.258 -0.362 -0.678) 0.811 1.808 ( 2.231 0.361 -0.487) 2.312 1.842 ( 2.864 -1.137 -1.753) 3.545 1.892 ( -0.766 2.740 -0.912) 2.988 1.905 ( -2.759 -2.650 1.317) 4.046 1.932 ( 1.219 0.382 -2.401) 2.720 1.944 ( -0.868 0.967 0.777) 1.514 1.993 ( -1.794 -0.588 -0.181) 1.897 2.002 ( -1.217 0.447 0.150) 1.305 2.045 ( -4.213 0.681 -2.018) 4.721 2.066 ( -2.986 -0.567 0.519) 3.084 2.106 ( 0.963 -3.848 2.075) 4.477 2.174 ( -0.157 -1.774 0.830) 1.965 2.183 ( -0.785 -2.635 -1.768) 3.269 2.237 ( 0.244 -0.746 -0.486) 0.923 2.247 ( -2.240 0.618 1.231) 2.630 2.258 ( 1.791 -1.854 -1.671) 3.072 2.294 ( -0.512 -1.460 0.334) 1.583 2.307 ( 0.476 -3.920 1.772) 4.329 2.340 ( 1.421 -4.400 -0.919) 4.714 2.348 ( 2.240 -1.499 0.014) 2.696 2.354 ( 0.330 -0.535 0.622) 0.884 2.381 ( 0.507 0.046 0.753) 0.909 2.402 ( -0.252 -2.892 0.363) 2.926 2.461 ( -3.096 -0.370 1.690) 3.546 2.477 ( -2.271 -0.693 -0.644) 2.460 2.496 ( -0.199 -0.842 1.582) 1.803 2.518 ( -0.313 -1.989 0.463) 2.066 2.530 ( 0.245 0.906 0.234) 0.967 2.557 ( -1.565 0.129 0.598) 1.680 2.579 ( 1.466 -0.972 -1.036) 2.042 2.600 ( -1.415 0.530 -1.504) 2.132 2.652 ( -0.002 -1.057 -0.334) 1.109 2.665 ( -3.118 0.585 -0.496) 3.211 2.679 ( 0.158 0.511 1.337) 1.440 2.709 ( -0.937 -1.749 -3.168) 3.739 2.718 ( -1.354 -0.844 -2.252) 2.760 2.795 ( 1.022 1.766 -1.147) 2.341 2.812 ( -1.984 2.161 0.105) 2.936 2.864 ( 2.101 -1.284 0.385) 2.493 2.880 ( 0.856 -0.231 2.085) 2.266 2.886 ( 2.071 -0.450 1.902) 2.848 2.918 ( 0.612 0.316 -0.195) 0.716 2.948 ( -0.017 -0.873 -1.501) 1.737 2.965 ( -3.004 -1.352 0.727) 3.374 3.001 ( 0.144 -1.351 0.047) 1.359 3.029 ( -1.816 -0.976 0.121) 2.065 3.060 ( 0.252 -0.315 -1.859) 1.902 3.067 ( -0.220 0.508 -0.908) 1.063 3.112 ( -0.716 1.073 -0.935) 1.593 3.118 ( -0.394 0.574 1.086) 1.290 3.168 ( -0.052 -1.274 1.479) 1.953 3.225 ( -1.779 0.013 -0.519) 1.853 3.258 ( -0.440 0.288 -0.028) 0.526 3.287 ( -0.185 -0.682 -1.091) 1.300 3.311 ( 1.019 -1.117 2.978) 3.340 3.323 ( 1.337 -0.538 -0.303) 1.472 3.352 ( -2.428 -1.627 0.738) 3.015 3.412 ( -4.339 -0.176 0.156) 4.345 3.460 ( -0.364 0.414 -4.014) 4.052 3.480 ( -0.087 2.425 0.744) 2.538 3.528 ( -2.087 -0.931 -1.182) 2.573 3.541 ( 1.864 -0.969 -2.591) 3.336 3.605 ( 0.982 -1.974 -0.388) 2.239 3.632 ( 2.118 2.259 0.678) 3.169 3.645 ( -1.001 -0.353 -0.210) 1.082 3.714 ( 0.084 -0.700 -0.118) 0.715 3.766 ( -1.715 -0.682 1.610) 2.449 3.821 ( -1.292 1.397 -2.758) 3.351 3.898 ( 1.080 -0.088 6.571) 6.660 3.937 ( 6.106 -0.296 4.366) 7.512 3.979 ( 7.195 2.009 -2.909) 8.017 4.014 ( -1.949 -0.201 -0.586) 2.045 4.023 ( 0.748 1.014 3.707) 3.916 4.075 ( 0.621 0.324 -1.606) 1.752 4.082 ( -1.678 -0.845 1.809) 2.609 4.128 ( 1.410 -0.764 0.919) 1.848 4.162 ( -0.599 -0.013 1.584) 1.694 4.212 ( -0.351 0.653 -0.304) 0.801 4.229 ( -4.498 0.578 -2.087) 4.992 4.253 ( -1.112 0.789 -1.502) 2.029 4.368 ( -0.193 -0.576 1.108) 1.264 4.388 ( 1.422 1.410 -1.549) 2.532 4.539 ( 3.245 -1.742 -1.438) 3.954 4.562 ( 3.851 -2.071 0.426) 4.393 4.618 ( -2.636 -3.564 1.124) 4.573 4.655 ( -2.338 -2.467 -0.620) 3.454 4.729 ( 1.076 -4.085 -0.708) 4.283 4.734 ( -0.853 -4.576 0.747) 4.714 4.757 ( 0.534 -3.674 1.275) 3.926 4.801 ( 1.269 -2.377 -1.212) 2.955 4.874 ( 0.580 -1.595 -0.171) 1.706 4.890 ( 0.154 -0.987 0.137) 1.008 4.914 ( 0.075 -0.806 -0.218) 0.839 4.926 ( -0.386 0.269 0.012) 0.471 4.975 ( 2.701 0.837 0.247) 2.838 5.012 ( 0.670 1.260 -0.492) 1.509 5.062 ( -0.219 0.248 0.779) 0.846 5.070 ( -0.100 0.176 -0.646) 0.677 5.111 ( -0.989 0.538 -0.011) 1.126 5.160 ( -2.437 -1.920 -0.039) 3.103 5.179 ( -1.213 3.759 -0.733) 4.017 5.187 ( -1.693 0.592 0.802) 1.964 5.233 ( 0.841 -2.617 0.194) 2.756 5.249 ( 0.273 -1.647 -0.130) 1.675 5.302 ( 0.156 -0.299 -0.121) 0.358 5.329 ( -0.359 -0.930 -0.534) 1.131 5.366 ( -1.250 0.400 1.402) 1.920 5.387 ( -0.680 1.549 -0.650) 1.813 5.400 ( 1.334 1.155 0.521) 1.840 5.437 ( -0.139 0.429 -0.099) 0.461 5.453 ( 0.102 1.729 0.080) 1.734 5.472 ( -1.049 1.852 -0.383) 2.162 5.550 ( 0.387 0.142 0.630) 0.753 5.552 ( 0.641 0.288 -0.385) 0.802 5.620 ( 1.626 -1.065 0.448) 1.994 5.634 ( 2.110 -0.905 -0.236) 2.308 5.675 ( 1.508 0.091 0.410) 1.565 5.700 ( 2.283 0.886 0.676) 2.541 5.707 ( 1.178 2.334 0.248) 2.626 5.728 ( -0.827 2.610 0.452) 2.775 5.740 ( 0.828 -0.328 -0.250) 0.926 5.771 ( 0.300 -0.329 -0.292) 0.532 5.791 ( 0.319 -0.780 -3.016) 3.132 5.806 ( -3.688 0.380 0.401) 3.729 5.876 ( 0.768 1.856 1.181) 2.331 5.909 ( 0.968 1.168 -1.462) 2.107 6.004 ( -0.211 -0.311 1.131) 1.192 6.013 ( 0.056 -0.145 -0.235) 0.282 6.034 ( 1.037 0.007 -0.173) 1.052 6.040 ( 0.150 -1.286 0.224) 1.314 6.074 ( 0.418 0.098 0.474) 0.639 6.109 ( -0.410 0.896 -1.471) 1.771 6.199 ( 0.265 -1.214 -0.201) 1.259 6.215 ( -0.974 -0.809 -0.108) 1.271 6.229 ( -0.467 -2.021 1.004) 2.304 6.258 ( -1.620 -3.238 -0.810) 3.710 6.322 ( 0.061 0.468 0.654) 0.807 6.346 ( -0.589 0.905 0.800) 1.343 6.366 ( -0.405 0.433 -0.110) 0.603 6.390 ( 0.275 0.209 -1.343) 1.386 6.706 ( 0.101 0.125 0.083) 0.181 6.709 ( 0.080 0.125 -0.098) 0.178 6.717 ( -0.030 0.041 0.281) 0.286 6.723 ( -0.079 0.035 -0.271) 0.284 ======================= Grid point 26 (14/20) ======================= q-point: (-0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -11.601 5.666 5.916) 14.201 0.676 ( -10.140 9.831 3.967) 14.670 0.828 ( -5.721 8.031 -4.640) 10.898 0.894 ( 4.651 8.788 -1.207) 10.016 0.921 ( 6.896 6.352 -0.025) 9.375 0.923 ( 6.999 5.326 -2.174) 9.060 0.992 ( 5.932 1.568 -4.407) 7.555 1.073 ( 3.878 6.287 -1.733) 7.588 1.101 ( -10.622 6.712 7.944) 14.866 1.178 ( -2.065 1.155 -1.882) 3.023 1.310 ( 1.793 0.543 0.017) 1.874 1.323 ( 2.801 0.482 3.937) 4.856 1.366 ( -0.914 0.702 -0.008) 1.153 1.408 ( 0.947 1.387 -1.706) 2.394 1.447 ( 0.074 1.038 -0.064) 1.043 1.488 ( -3.177 0.228 0.538) 3.230 1.528 ( -1.882 0.528 1.723) 2.605 1.540 ( -5.692 0.305 -1.422) 5.875 1.583 ( 1.492 -0.460 -1.055) 1.884 1.639 ( -2.236 -0.155 -1.413) 2.650 1.685 ( -1.990 0.929 2.513) 3.337 1.731 ( -1.310 3.329 -0.529) 3.617 1.735 ( 0.235 -0.183 2.294) 2.313 1.786 ( -1.059 -0.988 0.153) 1.456 1.805 ( -0.545 -0.948 -0.953) 1.451 1.839 ( -1.762 -1.299 -2.922) 3.651 1.876 ( -0.862 -0.304 -0.016) 0.914 1.908 ( -1.783 0.403 1.988) 2.701 1.926 ( 0.639 1.242 -1.505) 2.053 1.957 ( 5.509 0.068 0.437) 5.527 1.981 ( 0.357 -0.188 0.357) 0.539 1.999 ( 1.942 -0.164 -1.457) 2.433 2.021 ( 2.186 2.409 -0.920) 3.381 2.074 ( 2.171 -1.622 1.952) 3.340 2.155 ( 3.786 -0.491 -1.314) 4.038 2.167 ( 0.217 -4.414 -0.923) 4.514 2.180 ( -0.976 -2.390 0.421) 2.616 2.216 ( -1.399 -0.914 -0.293) 1.697 2.237 ( 0.784 -2.686 0.902) 2.940 2.270 ( -2.267 -1.493 0.703) 2.804 2.300 ( -1.887 -2.793 -0.059) 3.372 2.318 ( -0.418 -3.348 1.151) 3.565 2.322 ( 0.756 -0.225 0.216) 0.818 2.331 ( -1.495 0.219 -0.483) 1.587 2.374 ( -0.249 -1.717 -1.347) 2.196 2.398 ( 0.638 -0.497 -0.046) 0.811 2.411 ( 1.611 -0.814 0.844) 1.993 2.427 ( 2.744 -3.293 2.476) 4.950 2.482 ( 1.367 -1.112 -0.216) 1.775 2.503 ( -0.514 -1.034 0.457) 1.242 2.520 ( 1.991 0.714 0.551) 2.185 2.541 ( 0.927 0.719 0.508) 1.279 2.558 ( 1.241 -0.542 -0.235) 1.374 2.587 ( -0.738 0.402 -1.096) 1.381 2.600 ( 0.561 -0.442 0.060) 0.717 2.603 ( -1.791 0.914 0.255) 2.027 2.642 ( 1.346 -1.698 1.658) 2.729 2.686 ( 0.126 -2.738 -1.002) 2.919 2.718 ( 1.549 -1.465 -3.243) 3.881 2.750 ( 1.037 0.471 -2.557) 2.800 2.800 ( -0.226 1.453 -0.729) 1.641 2.831 ( 1.991 1.047 -1.843) 2.908 2.853 ( -2.252 0.645 0.743) 2.457 2.874 ( -1.846 1.612 2.028) 3.181 2.902 ( 0.616 -2.423 2.357) 3.436 2.922 ( 1.694 0.395 -1.359) 2.207 2.942 ( 0.972 -2.601 0.739) 2.874 2.970 ( -0.228 -0.606 -0.589) 0.875 2.984 ( -1.196 -1.199 -0.498) 1.765 3.008 ( 0.594 -1.058 1.742) 2.123 3.066 ( 0.367 -0.003 -1.372) 1.421 3.074 ( -0.091 1.260 -1.223) 1.758 3.098 ( 1.059 0.560 0.170) 1.210 3.128 ( 1.720 1.277 -0.606) 2.226 3.182 ( -0.545 -0.582 2.791) 2.902 3.218 ( 0.921 -1.477 -1.330) 2.191 3.259 ( 0.352 -0.259 -0.218) 0.488 3.264 ( -0.714 0.971 0.730) 1.409 3.316 ( -0.011 -1.885 0.068) 1.886 3.356 ( 1.434 -0.075 0.384) 1.486 3.364 ( 0.757 1.290 -1.179) 1.905 3.399 ( 3.324 -0.243 1.631) 3.711 3.442 ( 0.036 -1.505 -3.941) 4.219 3.499 ( 0.090 -2.722 1.924) 3.335 3.522 ( 3.937 0.204 -2.520) 4.679 3.569 ( 1.085 -0.637 0.128) 1.265 3.590 ( -2.403 2.180 -4.298) 5.385 3.637 ( 1.335 -1.611 0.151) 2.098 3.666 ( -2.691 2.190 -0.914) 3.588 3.699 ( 1.137 -0.322 0.774) 1.413 3.778 ( -0.676 0.343 0.884) 1.165 3.788 ( -2.920 0.875 0.892) 3.176 3.878 ( -3.865 -0.155 2.127) 4.414 3.913 ( -0.183 0.325 5.722) 5.734 3.970 ( -1.752 1.119 4.714) 5.152 4.012 ( -0.355 -0.982 -0.111) 1.050 4.027 ( -2.411 0.305 1.917) 3.095 4.065 ( -3.733 0.149 -2.849) 4.699 4.105 ( 1.143 0.010 0.686) 1.333 4.128 ( 0.347 -1.076 2.660) 2.891 4.194 ( 1.919 0.602 -0.671) 2.120 4.204 ( 2.162 1.267 -2.761) 3.729 4.243 ( 2.251 1.501 -1.233) 2.974 4.266 ( 1.883 0.160 -3.104) 3.634 4.323 ( -3.339 0.863 2.963) 4.547 4.395 ( -0.475 -0.329 -0.480) 0.752 4.520 ( -4.473 -2.586 0.065) 5.167 4.567 ( -3.043 -1.303 -0.084) 3.311 4.636 ( 3.137 -2.138 0.624) 3.847 4.655 ( 3.018 -3.987 -1.337) 5.176 4.707 ( -0.331 -4.372 0.917) 4.479 4.750 ( 0.310 -3.356 -0.018) 3.371 4.766 ( -1.311 -4.192 1.024) 4.511 4.789 ( -0.982 -3.021 -1.148) 3.378 4.880 ( -0.239 -2.242 -0.497) 2.309 4.897 ( 0.911 0.825 0.231) 1.251 4.900 ( -1.563 -1.039 -0.044) 1.878 4.940 ( 0.917 -0.556 -0.563) 1.211 4.982 ( -2.302 1.204 -0.111) 2.600 5.004 ( -1.395 1.403 -0.163) 1.986 5.052 ( -0.111 -0.340 0.828) 0.902 5.077 ( 0.611 0.605 -0.606) 1.052 5.126 ( 1.355 0.039 -1.119) 1.758 5.154 ( 0.782 -0.734 0.594) 1.226 5.159 ( 1.812 2.410 0.677) 3.090 5.200 ( 1.861 1.534 -0.199) 2.421 5.237 ( -0.649 -2.434 0.064) 2.520 5.248 ( -0.041 -2.443 -0.205) 2.452 5.314 ( -0.372 -0.252 -1.029) 1.123 5.324 ( 1.017 -0.729 -0.178) 1.264 5.356 ( 0.690 0.715 1.795) 2.051 5.384 ( 0.673 1.379 -0.137) 1.541 5.417 ( -1.209 -0.315 -0.291) 1.283 5.430 ( 0.432 1.998 0.179) 2.052 5.444 ( -0.165 1.299 0.366) 1.360 5.481 ( 1.188 1.608 -0.720) 2.125 5.543 ( -0.721 0.151 0.469) 0.873 5.559 ( -0.267 0.280 -0.208) 0.439 5.620 ( -1.267 -0.670 0.537) 1.531 5.632 ( -2.607 -1.244 -0.239) 2.898 5.674 ( -1.406 1.819 0.252) 2.313 5.692 ( -1.500 0.790 1.852) 2.510 5.709 ( -3.024 -0.265 -0.167) 3.041 5.724 ( -0.891 2.360 0.092) 2.524 5.745 ( 0.532 1.050 -0.394) 1.241 5.765 ( 0.609 -0.554 -0.472) 0.949 5.783 ( 2.152 0.701 -0.938) 2.450 5.824 ( 1.645 -0.541 -1.709) 2.433 5.864 ( -1.484 1.592 1.393) 2.584 5.911 ( -0.753 1.632 -0.851) 1.989 6.000 ( -0.057 -0.551 0.861) 1.023 6.022 ( 0.566 -0.089 -0.093) 0.580 6.035 ( -0.438 -0.644 -0.345) 0.852 6.043 ( -0.544 -1.051 0.067) 1.186 6.079 ( -0.352 0.988 0.843) 1.345 6.095 ( -0.218 0.524 -1.440) 1.548 6.202 ( 0.409 -0.935 -0.208) 1.042 6.210 ( -0.012 -1.436 -0.143) 1.443 6.235 ( 0.886 -2.820 0.882) 3.085 6.258 ( 1.867 -2.448 -0.974) 3.229 6.327 ( 0.152 0.312 0.622) 0.712 6.349 ( 0.757 0.869 0.279) 1.186 6.353 ( -0.543 0.376 0.364) 0.754 6.403 ( 0.700 -0.127 -1.702) 1.845 6.707 ( -0.045 0.077 0.099) 0.133 6.708 ( -0.136 0.154 -0.126) 0.241 6.717 ( 0.041 0.098 0.300) 0.319 6.723 ( 0.059 0.009 -0.275) 0.281 ======================= Grid point 27 (15/20) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 3.339 11.086 8.356) 14.279 0.778 ( -1.342 12.472 5.829) 13.832 0.899 ( -3.469 8.334 -6.864) 11.341 0.940 ( 0.903 7.936 -5.694) 9.809 1.058 ( 0.318 0.585 3.815) 3.873 1.149 ( -1.114 4.980 -2.983) 5.911 1.227 ( -1.803 11.905 2.814) 12.365 1.273 ( 1.394 4.112 1.027) 4.462 1.296 ( 2.087 1.184 0.866) 2.551 1.317 ( -2.494 2.664 -0.118) 3.651 1.327 ( 0.209 1.464 0.408) 1.534 1.346 ( 1.622 4.747 1.517) 5.241 1.365 ( -0.709 1.551 -1.924) 2.571 1.377 ( 3.160 0.986 1.837) 3.786 1.436 ( -2.856 0.222 -3.769) 4.733 1.448 ( -0.459 3.686 -0.359) 3.732 1.486 ( 0.815 4.492 -0.466) 4.589 1.500 ( -0.740 1.690 -1.733) 2.532 1.556 ( 1.335 -0.746 2.634) 3.046 1.613 ( -1.537 0.592 -1.804) 2.442 1.680 ( -0.486 0.549 1.043) 1.275 1.693 ( 1.705 0.307 -1.056) 2.029 1.735 ( 0.819 1.334 -0.135) 1.571 1.767 ( -0.659 -1.811 -1.410) 2.388 1.795 ( -1.322 -3.494 0.490) 3.768 1.834 ( 0.699 -0.095 -1.538) 1.692 1.886 ( 2.299 0.315 1.782) 2.926 1.908 ( -0.380 1.751 3.422) 3.862 1.932 ( -0.513 0.147 -0.909) 1.054 1.972 ( -0.954 -0.230 -1.866) 2.109 1.986 ( -0.668 -2.855 0.570) 2.987 2.011 ( 0.886 -2.735 -1.787) 3.385 2.030 ( -1.295 -1.785 0.491) 2.260 2.076 ( 1.605 -4.306 -2.359) 5.166 2.087 ( 1.256 -2.503 3.717) 4.654 2.133 ( -0.957 -2.516 1.291) 2.986 2.163 ( 0.376 -0.588 1.538) 1.689 2.175 ( -1.048 0.505 1.524) 1.917 2.195 ( 0.288 -1.616 -0.330) 1.674 2.221 ( 0.804 -4.463 -2.919) 5.393 2.241 ( 0.213 1.640 -1.174) 2.028 2.269 ( -0.936 -0.571 -1.474) 1.837 2.305 ( 1.001 -0.810 -0.735) 1.483 2.313 ( -0.430 -1.030 0.042) 1.117 2.330 ( -0.552 -1.591 1.994) 2.610 2.400 ( -0.670 -2.408 -1.789) 3.074 2.407 ( -0.499 -1.353 1.045) 1.780 2.435 ( -0.155 0.189 0.660) 0.704 2.458 ( 1.058 0.454 1.792) 2.130 2.475 ( 0.091 -0.440 1.297) 1.372 2.510 ( 0.140 -3.294 0.207) 3.303 2.543 ( -0.672 -1.248 -1.384) 1.981 2.557 ( -0.913 -0.541 -1.248) 1.638 2.568 ( -0.238 -0.719 -2.627) 2.734 2.613 ( 0.444 -2.165 1.605) 2.732 2.657 ( 1.024 1.912 -2.509) 3.316 2.671 ( 0.700 0.682 -0.073) 0.980 2.684 ( -3.023 -1.278 -1.255) 3.514 2.732 ( 1.345 -0.394 1.679) 2.187 2.762 ( 2.858 1.221 2.126) 3.766 2.793 ( 0.733 -0.791 -0.983) 1.460 2.807 ( -1.557 0.769 0.703) 1.873 2.843 ( -0.986 -0.841 -2.440) 2.763 2.862 ( -1.343 -0.782 -0.833) 1.763 2.902 ( 1.925 -1.030 0.629) 2.272 2.924 ( -0.882 -4.270 -0.262) 4.368 2.934 ( 1.324 -2.030 -0.306) 2.443 2.953 ( 1.630 -1.507 -1.750) 2.827 2.962 ( 1.278 1.550 0.688) 2.123 3.004 ( -1.236 -0.367 -0.152) 1.298 3.038 ( 0.180 -0.830 1.752) 1.947 3.081 ( -2.625 0.237 1.363) 2.968 3.094 ( 0.523 -0.419 -0.235) 0.710 3.104 ( -0.420 -1.532 -1.106) 1.936 3.184 ( -0.242 0.640 2.337) 2.435 3.235 ( 1.399 0.341 -1.058) 1.787 3.267 ( 1.186 -0.174 1.189) 1.688 3.292 ( -1.544 1.473 0.128) 2.137 3.325 ( -2.442 1.164 2.589) 3.745 3.369 ( 0.860 -0.255 0.779) 1.188 3.383 ( -0.411 -0.392 -0.223) 0.610 3.415 ( 0.237 -0.278 -0.982) 1.047 3.447 ( 1.664 -1.482 2.344) 3.235 3.506 ( -0.782 -1.947 0.461) 2.148 3.526 ( -0.456 0.409 -0.588) 0.849 3.550 ( -0.213 -0.928 -0.030) 0.952 3.588 ( -3.688 -1.139 -0.182) 3.864 3.605 ( 1.654 -1.084 -2.249) 2.994 3.676 ( -1.796 0.544 2.071) 2.794 3.699 ( -0.260 2.992 -3.325) 4.481 3.774 ( 2.660 1.372 -0.010) 2.993 3.784 ( 2.002 1.536 -2.711) 3.703 3.870 ( -0.253 -0.421 1.484) 1.563 3.905 ( 1.523 0.259 -2.218) 2.703 3.942 ( -2.571 1.290 0.678) 2.956 3.983 ( 0.678 0.275 0.994) 1.234 4.018 ( 0.465 -0.020 0.536) 0.710 4.042 ( 0.773 0.101 -4.065) 4.139 4.109 ( 0.589 0.579 1.349) 1.582 4.141 ( -0.233 0.698 -1.395) 1.577 4.219 ( -3.449 1.779 3.045) 4.933 4.241 ( -0.050 0.763 0.522) 0.926 4.255 ( -0.950 1.642 2.084) 2.818 4.273 ( 2.393 1.043 1.787) 3.164 4.358 ( 1.029 0.658 1.704) 2.096 4.394 ( 1.225 0.568 -1.524) 2.036 4.464 ( 1.581 -0.814 0.036) 1.778 4.504 ( -1.009 -2.036 -2.603) 3.455 4.534 ( -2.733 -5.882 0.729) 6.527 4.541 ( 0.810 -6.758 0.174) 6.808 4.604 ( 0.023 -5.165 0.965) 5.254 4.626 ( 0.284 -4.979 -0.636) 5.028 4.732 ( 0.230 -0.464 0.696) 0.868 4.754 ( -0.040 -0.898 -1.240) 1.531 4.819 ( -0.642 -2.754 0.363) 2.851 4.831 ( 0.471 -2.362 -0.700) 2.508 4.950 ( 0.318 1.465 0.266) 1.523 4.959 ( -0.443 1.390 -0.471) 1.533 4.983 ( -0.915 1.345 1.251) 2.052 5.004 ( 0.717 0.779 -0.460) 1.154 5.080 ( 0.277 0.668 1.255) 1.448 5.104 ( -0.547 -0.630 -0.770) 1.135 5.134 ( 0.705 -2.759 0.187) 2.854 5.144 ( -0.706 -1.713 -0.632) 1.958 5.166 ( -0.880 -2.310 0.732) 2.578 5.184 ( 0.669 -1.724 -0.739) 1.991 5.211 ( 0.865 -0.660 0.386) 1.155 5.217 ( -0.514 -1.255 -0.203) 1.371 5.316 ( 0.670 0.027 0.512) 0.843 5.323 ( -0.758 0.326 0.178) 0.844 5.378 ( -0.420 0.527 -0.022) 0.674 5.389 ( 0.699 0.656 -0.520) 1.091 5.447 ( -0.076 1.264 0.386) 1.324 5.456 ( -0.166 1.291 -0.411) 1.365 5.483 ( 1.045 0.743 0.042) 1.283 5.488 ( -0.942 0.337 -0.399) 1.077 5.573 ( -0.210 1.499 0.549) 1.610 5.586 ( 0.101 1.343 -0.573) 1.464 5.612 ( 0.312 1.110 1.001) 1.527 5.631 ( -0.893 0.536 -0.573) 1.188 5.651 ( 1.847 -0.229 0.678) 1.981 5.664 ( -0.797 0.465 -0.469) 1.035 5.676 ( 0.087 1.392 0.765) 1.591 5.700 ( -0.426 1.254 -1.179) 1.773 5.798 ( 0.064 1.972 0.794) 2.127 5.815 ( -0.052 2.890 -0.703) 2.975 5.850 ( -1.001 1.801 0.534) 2.129 5.867 ( 1.166 1.604 -0.929) 2.190 5.890 ( 1.119 0.633 0.407) 1.349 5.904 ( -1.166 0.946 -0.712) 1.662 5.981 ( -0.049 -1.407 0.758) 1.598 5.993 ( 0.052 -1.617 -0.364) 1.659 6.038 ( -0.310 0.066 0.427) 0.532 6.042 ( 0.955 0.168 0.133) 0.979 6.055 ( -1.368 -0.536 1.346) 1.992 6.093 ( 0.691 -1.336 -1.885) 2.412 6.170 ( -0.165 -1.641 0.712) 1.797 6.187 ( -0.049 -2.550 0.821) 2.679 6.193 ( 0.650 -1.790 -0.837) 2.081 6.213 ( -0.498 -3.291 -1.098) 3.505 6.347 ( -0.213 1.123 0.884) 1.445 6.362 ( 0.535 0.811 0.697) 1.196 6.381 ( 0.124 0.645 -0.652) 0.926 6.398 ( -0.462 0.187 -0.942) 1.066 6.711 ( -0.019 0.320 0.094) 0.334 6.713 ( 0.054 0.276 -0.058) 0.287 6.718 ( -0.085 0.165 0.203) 0.275 6.724 ( 0.047 -0.000 -0.243) 0.248 ======================= Grid point 28 (16/20) ======================= q-point: ( 0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 7.626 11.677 2.432) 14.157 0.889 ( 3.130 7.075 -4.387) 8.894 0.957 ( 7.623 8.192 3.290) 11.664 0.987 ( -4.304 4.544 -0.668) 6.294 1.047 ( -1.993 7.466 0.916) 7.781 1.110 ( 3.476 7.232 -3.964) 8.950 1.132 ( -3.313 6.109 2.650) 7.438 1.216 ( -5.470 9.203 1.735) 10.846 1.227 ( -1.100 5.243 -1.014) 5.452 1.267 ( -1.030 7.522 0.165) 7.594 1.300 ( -2.504 1.558 1.823) 3.467 1.330 ( 0.052 -1.451 -0.633) 1.584 1.363 ( -1.154 1.015 -1.040) 1.856 1.434 ( 2.255 -2.027 -0.395) 3.058 1.449 ( 2.556 0.875 -0.098) 2.703 1.468 ( -2.727 0.401 -2.223) 3.541 1.543 ( 5.053 -0.396 0.863) 5.141 1.562 ( 0.275 -1.637 0.446) 1.719 1.608 ( -0.888 0.690 0.048) 1.126 1.612 ( 2.737 0.923 0.116) 2.891 1.713 ( 2.176 1.299 1.255) 2.828 1.738 ( 2.454 -0.108 -1.190) 2.730 1.764 ( 0.973 -0.996 0.017) 1.392 1.767 ( 0.843 0.048 1.476) 1.701 1.790 ( 2.625 -0.399 -1.236) 2.929 1.848 ( 0.236 2.806 -1.203) 3.062 1.890 ( -1.073 1.227 1.231) 2.043 1.914 ( -3.700 -4.529 -0.253) 5.854 1.935 ( 2.479 0.086 2.492) 3.516 1.955 ( 0.512 -0.132 -2.149) 2.213 1.969 ( -2.419 -0.139 -0.571) 2.489 1.992 ( 2.327 1.349 1.088) 2.901 2.037 ( -1.832 -1.358 1.091) 2.528 2.078 ( -1.083 0.357 0.374) 1.200 2.090 ( 0.097 0.590 -0.061) 0.601 2.114 ( -0.528 -2.295 1.687) 2.897 2.181 ( -2.094 -0.871 1.030) 2.491 2.191 ( 1.354 -3.185 -0.171) 3.465 2.208 ( 0.506 -3.596 -1.306) 3.859 2.223 ( 0.832 -1.391 -0.942) 1.875 2.230 ( 1.896 -2.067 -1.903) 3.389 2.275 ( 0.870 1.381 -0.819) 1.826 2.290 ( -2.343 -1.199 1.731) 3.150 2.302 ( -0.624 -1.776 -0.312) 1.908 2.343 ( 1.607 -1.380 1.285) 2.478 2.363 ( -0.834 -0.889 0.793) 1.454 2.394 ( -0.195 0.732 -0.050) 0.760 2.429 ( -0.926 -2.359 -1.066) 2.749 2.436 ( -1.497 -1.718 1.886) 2.958 2.458 ( -2.484 -4.696 0.877) 5.384 2.506 ( -2.004 -0.835 0.148) 2.176 2.526 ( 0.902 1.273 -0.155) 1.568 2.552 ( 0.444 -0.097 0.121) 0.470 2.571 ( 1.457 -1.659 -2.258) 3.158 2.581 ( -2.262 -1.670 1.652) 3.261 2.621 ( -0.752 0.514 -1.205) 1.510 2.661 ( 0.227 -1.810 -1.817) 2.575 2.697 ( -1.983 1.077 0.419) 2.295 2.709 ( -2.664 0.498 -0.862) 2.844 2.730 ( -0.181 2.742 -2.832) 3.946 2.781 ( 0.197 -1.911 1.662) 2.540 2.811 ( -0.784 -2.634 -0.458) 2.786 2.857 ( -2.688 0.033 1.694) 3.177 2.865 ( 0.173 -0.783 -0.292) 0.853 2.889 ( 1.638 -0.552 -0.962) 1.978 2.898 ( -0.347 -2.353 -0.374) 2.407 2.926 ( -1.858 -2.146 -0.538) 2.889 2.963 ( 1.751 1.692 -2.429) 3.439 2.991 ( -1.296 0.592 0.693) 1.585 3.014 ( -0.363 0.360 -1.415) 1.505 3.039 ( -0.300 -1.041 1.142) 1.574 3.073 ( 3.130 -0.961 -0.168) 3.279 3.090 ( 0.716 -0.751 0.129) 1.045 3.105 ( 0.369 -0.335 1.550) 1.628 3.200 ( 0.601 2.128 1.481) 2.661 3.249 ( -0.588 -0.164 0.547) 0.819 3.256 ( -2.217 0.508 0.497) 2.328 3.282 ( 0.963 -1.304 2.196) 2.730 3.293 ( 0.457 0.215 -0.451) 0.677 3.320 ( -1.802 0.524 -0.441) 1.928 3.331 ( -2.556 0.333 -1.141) 2.819 3.385 ( -2.673 -2.073 -0.617) 3.439 3.434 ( -0.887 -2.534 -1.066) 2.889 3.454 ( -0.084 -2.630 0.621) 2.704 3.547 ( -0.614 0.931 -2.029) 2.315 3.564 ( 0.827 -0.581 0.118) 1.017 3.572 ( -1.168 0.421 -2.124) 2.460 3.628 ( 0.592 -1.140 -3.177) 3.427 3.678 ( 2.866 0.028 -1.324) 3.157 3.695 ( 2.264 2.366 1.486) 3.596 3.766 ( -2.051 0.613 1.801) 2.798 3.834 ( -0.860 0.020 -1.564) 1.786 3.911 ( 0.180 0.773 5.031) 5.094 3.939 ( 4.277 0.491 5.001) 6.599 4.006 ( -0.491 0.548 -0.329) 0.807 4.020 ( 1.692 -0.293 0.295) 1.743 4.048 ( 3.087 1.631 1.871) 3.961 4.067 ( 0.524 -0.783 -2.964) 3.110 4.094 ( -0.433 1.541 -0.049) 1.602 4.136 ( 0.469 2.158 3.814) 4.407 4.162 ( 0.226 -0.333 -2.338) 2.373 4.233 ( -0.193 1.882 0.733) 2.029 4.247 ( -0.431 1.128 -1.692) 2.078 4.279 ( -2.656 1.440 0.052) 3.022 4.362 ( 0.346 0.267 0.939) 1.036 4.417 ( -0.453 1.020 -2.007) 2.297 4.483 ( 3.587 -3.178 -1.512) 5.025 4.516 ( 2.130 -2.515 0.783) 3.388 4.550 ( 0.014 -2.507 -0.777) 2.624 4.589 ( -0.172 -3.989 0.492) 4.023 4.616 ( 1.389 -5.905 0.873) 6.129 4.625 ( -0.227 -5.776 -0.694) 5.822 4.713 ( -1.198 -1.017 1.162) 1.954 4.747 ( -0.010 -2.342 -1.447) 2.753 4.833 ( 2.102 -2.552 -0.346) 3.324 4.863 ( 1.813 -2.606 0.144) 3.178 4.918 ( -2.200 1.555 0.421) 2.727 4.947 ( -1.367 1.152 -0.084) 1.790 4.989 ( 1.841 0.471 0.606) 1.995 5.024 ( 0.775 -0.256 0.323) 0.878 5.059 ( -1.667 -1.166 0.396) 2.072 5.075 ( -1.536 0.575 -0.986) 1.913 5.084 ( -1.339 -0.518 -0.449) 1.504 5.098 ( -3.246 -2.265 -0.191) 3.963 5.170 ( 1.144 -3.020 0.393) 3.253 5.211 ( -0.306 -1.754 -0.885) 1.989 5.218 ( 0.763 -0.640 0.959) 1.383 5.236 ( 0.622 -0.208 -0.011) 0.656 5.307 ( -0.222 1.092 0.352) 1.168 5.326 ( -0.259 0.318 0.104) 0.423 5.360 ( -0.554 0.170 0.811) 0.997 5.392 ( -0.235 -0.396 -1.081) 1.175 5.450 ( 0.423 2.604 0.629) 2.712 5.460 ( 0.097 1.082 -0.401) 1.158 5.479 ( 0.705 0.942 -0.446) 1.258 5.515 ( -0.246 1.716 -0.102) 1.737 5.555 ( -0.208 0.900 0.258) 0.960 5.568 ( -0.702 0.975 -0.257) 1.228 5.594 ( -0.002 -0.865 0.444) 0.972 5.619 ( -0.667 -0.330 -0.335) 0.816 5.689 ( 2.065 0.830 1.392) 2.625 5.712 ( 1.898 -0.100 0.942) 2.122 5.720 ( 3.254 0.979 -0.321) 3.413 5.745 ( 1.949 0.328 -1.014) 2.222 5.779 ( -1.156 1.235 0.199) 1.704 5.793 ( -2.037 1.829 -0.866) 2.872 5.810 ( -1.159 3.647 0.225) 3.833 5.837 ( -2.410 2.479 -0.545) 3.500 5.906 ( 0.598 0.480 0.898) 1.181 5.926 ( 0.981 -0.304 -1.102) 1.507 5.989 ( 0.664 -1.265 0.615) 1.556 6.003 ( 0.398 -0.865 0.021) 0.953 6.017 ( -0.743 -0.469 0.358) 0.949 6.022 ( -0.916 -0.646 0.093) 1.125 6.075 ( 1.176 -0.113 0.243) 1.206 6.105 ( -0.175 -1.180 -0.887) 1.487 6.172 ( 0.225 -1.433 0.556) 1.554 6.180 ( -0.449 -1.940 0.939) 2.201 6.193 ( -0.299 -2.170 -0.512) 2.249 6.200 ( -0.296 -1.850 -1.312) 2.287 6.341 ( -0.138 1.255 0.619) 1.406 6.365 ( -0.468 1.000 0.480) 1.204 6.372 ( -0.352 0.297 -0.251) 0.524 6.393 ( 0.050 0.160 -0.937) 0.952 6.710 ( -0.037 0.268 0.115) 0.294 6.713 ( -0.040 0.294 -0.152) 0.334 6.718 ( 0.089 0.111 0.217) 0.260 6.724 ( -0.013 0.027 -0.184) 0.187 ======================= Grid point 29 (17/20) ======================= q-point: (-0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -8.408 8.928 2.690) 12.555 0.901 ( -5.689 11.700 -0.704) 13.029 0.972 ( -0.438 5.141 -0.741) 5.213 1.031 ( -2.154 6.214 -0.954) 6.646 1.048 ( 6.889 6.714 -2.077) 9.841 1.089 ( -2.243 6.026 -1.508) 6.605 1.150 ( 2.992 12.196 2.524) 12.809 1.207 ( 2.723 8.341 0.676) 8.800 1.223 ( 1.620 2.260 0.844) 2.906 1.271 ( -1.290 6.402 -0.285) 6.537 1.302 ( 4.695 -0.203 1.450) 4.918 1.326 ( 0.115 0.975 -0.408) 1.063 1.377 ( -1.177 1.199 -1.831) 2.485 1.417 ( -0.264 -0.693 -0.627) 0.971 1.450 ( -0.440 -1.836 -0.261) 1.906 1.458 ( 0.797 -2.450 -1.834) 3.162 1.502 ( -3.415 -0.153 3.277) 4.736 1.565 ( -0.342 2.082 0.739) 2.236 1.631 ( -3.919 0.301 -1.665) 4.269 1.643 ( 0.822 -0.626 -0.599) 1.194 1.694 ( -4.157 1.514 1.419) 4.646 1.757 ( -2.940 1.304 0.276) 3.228 1.764 ( -1.464 -0.457 0.105) 1.537 1.780 ( -1.764 2.119 -0.224) 2.766 1.794 ( 1.156 -1.270 -2.037) 2.665 1.835 ( 0.509 2.597 3.709) 4.556 1.850 ( -0.160 -1.549 -1.361) 2.068 1.887 ( -0.712 -2.003 0.831) 2.282 1.952 ( -0.533 1.324 0.813) 1.643 1.961 ( 1.571 -1.171 -1.494) 2.465 1.998 ( 1.173 0.938 -2.170) 2.639 2.011 ( 0.357 -2.251 -0.886) 2.445 2.031 ( 0.808 2.837 2.812) 4.076 2.061 ( -0.196 -0.100 1.112) 1.134 2.087 ( 0.586 -1.950 -0.465) 2.088 2.119 ( -1.035 -2.819 2.679) 4.024 2.161 ( 0.937 -0.046 2.366) 2.545 2.180 ( -0.738 -2.650 -0.525) 2.800 2.199 ( 0.240 -3.894 -0.820) 3.987 2.216 ( 0.334 -1.776 -0.311) 1.833 2.246 ( -0.675 -0.221 -2.071) 2.189 2.263 ( -1.302 -2.162 -1.305) 2.841 2.314 ( 0.553 -0.793 -0.952) 1.356 2.323 ( -1.169 -1.290 0.758) 1.899 2.341 ( -0.781 -2.041 2.134) 3.054 2.364 ( 3.172 -0.072 0.418) 3.200 2.394 ( 1.690 -1.117 -0.308) 2.049 2.428 ( 1.226 -0.943 0.251) 1.567 2.441 ( 0.847 -3.295 -0.466) 3.433 2.463 ( -0.088 0.100 2.473) 2.477 2.475 ( 2.243 -2.836 -0.083) 3.617 2.534 ( 0.595 -0.538 -1.106) 1.366 2.565 ( 1.056 0.187 -0.117) 1.078 2.576 ( -0.743 0.475 0.069) 0.885 2.597 ( -0.372 0.613 -1.428) 1.598 2.624 ( 1.166 -1.488 -2.154) 2.866 2.650 ( 0.673 1.526 3.113) 3.532 2.655 ( 1.319 0.656 -0.801) 1.677 2.700 ( 1.824 -0.002 -1.448) 2.329 2.758 ( -1.313 0.052 -3.515) 3.753 2.789 ( -0.384 -2.315 0.087) 2.348 2.821 ( 2.985 -4.692 0.498) 5.584 2.834 ( 0.943 -0.575 0.829) 1.381 2.865 ( 0.593 -1.579 0.743) 1.843 2.891 ( 1.624 -2.067 1.663) 3.111 2.900 ( -2.774 0.038 0.003) 2.774 2.913 ( -0.400 0.435 -1.649) 1.752 2.944 ( -0.452 -1.137 -0.888) 1.511 2.974 ( -0.525 -0.474 1.290) 1.471 3.001 ( 0.068 0.311 -0.241) 0.399 3.063 ( -0.241 -0.365 -0.202) 0.481 3.081 ( -0.241 -0.495 -1.688) 1.775 3.107 ( -0.293 -0.069 0.155) 0.338 3.121 ( 0.335 0.192 -0.209) 0.439 3.207 ( -0.338 0.585 2.423) 2.515 3.224 ( 0.176 2.399 0.299) 2.424 3.243 ( -0.745 -0.529 1.106) 1.434 3.285 ( 1.625 0.262 1.062) 1.959 3.297 ( 1.784 -0.458 0.074) 1.843 3.337 ( 0.632 -0.670 -0.176) 0.937 3.352 ( 1.667 -2.761 -1.041) 3.390 3.374 ( 2.575 -0.570 -1.556) 3.062 3.440 ( -0.290 0.391 -1.036) 1.145 3.477 ( 1.991 -0.560 -1.757) 2.714 3.537 ( 1.477 1.065 -1.198) 2.179 3.561 ( 0.597 -1.503 -1.217) 2.024 3.579 ( 0.183 -2.181 0.646) 2.282 3.631 ( -0.034 0.469 -4.811) 4.834 3.662 ( -1.955 -0.020 -0.283) 1.976 3.717 ( -1.419 1.744 -0.305) 2.269 3.796 ( 0.855 1.069 0.951) 1.667 3.824 ( 1.131 1.802 -2.000) 2.920 3.879 ( -6.098 0.726 6.170) 8.705 3.930 ( -0.859 1.154 5.667) 5.847 3.983 ( 0.272 0.406 3.583) 3.616 4.003 ( -3.257 0.572 -1.189) 3.514 4.033 ( -2.097 -0.255 1.131) 2.396 4.068 ( -1.208 0.167 0.019) 1.220 4.099 ( -0.391 -0.531 1.483) 1.623 4.110 ( 1.128 -0.542 -0.346) 1.299 4.216 ( 1.761 1.758 -0.264) 2.502 4.236 ( 0.068 1.502 -1.763) 2.317 4.263 ( -0.407 0.493 -2.166) 2.258 4.293 ( 3.694 2.039 -1.423) 4.453 4.351 ( -2.540 1.923 2.944) 4.337 4.393 ( -0.331 0.229 -1.474) 1.528 4.468 ( -3.508 -2.076 -0.367) 4.093 4.524 ( -2.560 -3.011 0.055) 3.953 4.555 ( -0.361 -4.206 -0.953) 4.328 4.591 ( 1.731 -3.122 0.356) 3.587 4.601 ( -0.330 -5.445 0.990) 5.544 4.637 ( -0.978 -6.115 -0.689) 6.231 4.712 ( 0.852 -1.949 1.397) 2.545 4.743 ( 0.347 -1.228 -1.366) 1.870 4.839 ( -1.557 -2.313 -0.716) 2.879 4.861 ( -1.957 -2.747 0.336) 3.390 4.932 ( 0.873 1.968 -0.724) 2.272 4.939 ( 2.456 0.452 0.691) 2.591 5.005 ( -1.966 1.054 -0.442) 2.274 5.016 ( -1.073 -0.738 0.903) 1.585 5.051 ( 1.913 0.545 0.640) 2.090 5.078 ( 2.847 -2.311 -1.070) 3.820 5.085 ( 1.488 -0.446 -0.477) 1.625 5.101 ( 2.323 -1.198 -0.256) 2.626 5.185 ( -1.575 -2.695 -0.788) 3.220 5.193 ( 0.767 -2.292 0.699) 2.516 5.219 ( -0.900 0.048 0.727) 1.158 5.236 ( -0.509 -0.580 -0.077) 0.776 5.305 ( -0.046 0.190 0.277) 0.339 5.331 ( 0.619 0.814 0.106) 1.028 5.362 ( 0.709 0.656 0.751) 1.224 5.384 ( -0.222 -0.484 -0.827) 0.984 5.442 ( -0.235 1.628 0.578) 1.743 5.475 ( 0.302 1.121 -0.726) 1.370 5.481 ( -1.614 2.048 -0.675) 2.693 5.506 ( 0.703 1.442 0.531) 1.690 5.557 ( 0.320 1.281 0.234) 1.341 5.567 ( 0.574 0.526 -0.273) 0.824 5.604 ( -0.063 -0.901 0.123) 0.912 5.609 ( 0.597 -0.277 -0.026) 0.659 5.692 ( -2.040 0.161 1.580) 2.586 5.706 ( -2.526 0.205 0.525) 2.588 5.723 ( -3.001 2.180 -0.133) 3.711 5.743 ( -0.890 0.076 -0.760) 1.173 5.782 ( 0.424 1.641 -0.157) 1.702 5.795 ( 1.795 1.601 -0.735) 2.515 5.820 ( 1.956 3.058 -0.739) 3.705 5.825 ( 1.960 2.328 0.422) 3.072 5.897 ( -1.101 0.453 0.794) 1.431 5.934 ( -0.575 -0.073 -0.931) 1.097 5.989 ( -0.571 -0.854 0.668) 1.225 6.002 ( -0.627 -1.493 -0.037) 1.620 6.014 ( 1.006 -0.934 0.447) 1.444 6.029 ( 0.842 -0.031 -0.092) 0.848 6.084 ( -0.561 -0.483 0.020) 0.741 6.097 ( -0.543 -0.519 -0.732) 1.049 6.166 ( 0.471 -2.155 0.777) 2.339 6.177 ( -0.132 -1.706 0.698) 1.848 6.192 ( -0.254 -1.575 -0.551) 1.688 6.208 ( 0.881 -2.289 -1.154) 2.711 6.342 ( 0.256 1.105 0.620) 1.293 6.362 ( -0.353 0.529 0.653) 0.912 6.368 ( 0.663 1.045 -0.363) 1.289 6.400 ( 0.358 -0.069 -1.033) 1.095 6.710 ( 0.044 0.244 0.124) 0.278 6.713 ( -0.005 0.275 -0.114) 0.298 6.720 ( -0.003 0.147 0.202) 0.250 6.723 ( -0.031 0.034 -0.219) 0.224 ======================= Grid point 30 (18/20) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 3.296 9.056 5.599) 11.146 0.999 ( -2.948 7.652 0.285) 8.205 1.036 ( 1.780 -0.339 4.519) 4.869 1.050 ( -1.659 6.379 0.906) 6.653 1.136 ( -1.049 -3.554 -3.245) 4.926 1.149 ( -1.102 8.038 -5.588) 9.852 1.219 ( -1.815 -4.905 3.970) 6.566 1.316 ( -0.201 -3.737 -2.251) 4.367 1.319 ( 0.145 1.113 0.380) 1.185 1.356 ( 0.526 -1.162 -2.518) 2.823 1.378 ( 0.331 2.033 0.109) 2.062 1.397 ( 0.916 -0.555 -0.285) 1.108 1.419 ( 4.588 3.955 -0.242) 6.062 1.440 ( 0.615 2.096 2.332) 3.195 1.482 ( -2.029 5.945 -2.376) 6.716 1.505 ( -0.666 2.329 -0.135) 2.427 1.523 ( -0.868 0.828 -0.674) 1.376 1.539 ( 1.133 -0.738 -1.762) 2.221 1.596 ( -0.638 4.135 -0.399) 4.203 1.621 ( -0.660 0.965 -2.277) 2.560 1.680 ( 0.901 -0.107 0.189) 0.927 1.707 ( -0.429 0.246 -0.097) 0.504 1.712 ( 0.139 -3.645 -0.787) 3.732 1.727 ( -2.239 -1.004 -0.413) 2.489 1.807 ( -0.591 1.483 2.718) 3.152 1.849 ( 1.940 -3.262 3.044) 4.865 1.850 ( 1.553 1.782 -0.456) 2.408 1.893 ( 1.356 -2.993 -0.510) 3.325 1.950 ( -0.443 -0.730 0.338) 0.918 1.962 ( 0.402 -2.034 -0.731) 2.198 1.981 ( -0.468 1.464 0.077) 1.539 1.992 ( -1.340 0.607 -0.609) 1.592 1.998 ( -0.054 2.500 1.252) 2.796 2.019 ( -1.206 0.513 -0.449) 1.386 2.046 ( 0.301 -2.473 2.629) 3.622 2.087 ( 0.453 -4.626 -0.121) 4.650 2.118 ( -0.445 1.739 3.693) 4.106 2.162 ( -0.158 -0.497 1.462) 1.552 2.181 ( -0.653 -0.194 -1.110) 1.302 2.218 ( 1.401 -0.526 -2.541) 2.949 2.231 ( 1.122 -0.438 0.678) 1.383 2.265 ( -0.706 -1.005 -1.024) 1.599 2.299 ( -0.701 -0.258 1.475) 1.653 2.309 ( -0.668 -0.337 -0.248) 0.789 2.336 ( 0.431 2.796 -0.735) 2.923 2.360 ( 0.581 1.636 -1.179) 2.098 2.401 ( 0.394 -0.248 1.715) 1.777 2.425 ( -0.592 -2.407 -0.758) 2.592 2.436 ( 0.566 -1.817 1.382) 2.352 2.457 ( 0.483 -1.720 1.396) 2.268 2.491 ( -0.614 -0.478 -0.450) 0.899 2.509 ( -1.999 -0.671 -2.451) 3.233 2.558 ( -0.085 0.917 0.774) 1.203 2.577 ( -0.277 0.627 -0.889) 1.123 2.589 ( 0.315 0.851 -1.657) 1.890 2.627 ( -1.317 -2.593 -3.820) 4.801 2.662 ( -0.665 -1.189 2.247) 2.628 2.687 ( 0.572 -0.379 1.730) 1.861 2.731 ( -0.113 0.495 0.932) 1.061 2.761 ( 0.196 -0.624 -1.537) 1.670 2.776 ( 0.322 -2.058 -0.570) 2.160 2.797 ( 0.678 -2.819 -2.096) 3.577 2.823 ( 1.546 0.770 -0.775) 1.892 2.842 ( 1.844 0.957 -1.460) 2.539 2.872 ( 2.500 -1.176 -0.200) 2.770 2.886 ( 1.526 0.316 1.009) 1.856 2.914 ( -0.257 0.838 0.032) 0.877 2.944 ( -1.989 -1.009 -1.524) 2.701 2.968 ( -0.260 -0.089 2.065) 2.083 2.997 ( -0.840 -1.915 -1.145) 2.384 3.031 ( -0.656 1.747 0.871) 2.060 3.065 ( -1.207 -1.458 -1.275) 2.282 3.114 ( 0.198 1.352 -0.311) 1.402 3.119 ( 1.775 1.265 -1.087) 2.436 3.192 ( -0.758 1.669 4.277) 4.653 3.240 ( 0.329 -0.594 0.961) 1.177 3.263 ( 0.847 -0.079 1.228) 1.494 3.293 ( 0.212 -3.965 0.793) 4.050 3.323 ( 0.425 1.208 1.160) 1.728 3.358 ( 0.212 -2.325 -0.167) 2.340 3.384 ( -1.937 3.645 2.980) 5.091 3.438 ( -1.892 -1.116 0.386) 2.230 3.447 ( -0.829 2.670 -2.568) 3.796 3.474 ( 0.895 -0.192 -1.443) 1.708 3.516 ( 0.167 -1.954 1.685) 2.586 3.523 ( -0.776 -2.392 1.057) 2.728 3.565 ( -0.119 -0.161 -0.762) 0.788 3.569 ( 0.219 -0.742 -1.401) 1.600 3.722 ( -3.221 2.547 0.882) 4.200 3.743 ( -2.647 0.637 -1.420) 3.071 3.802 ( -0.076 1.190 -1.177) 1.676 3.807 ( 3.780 0.881 -3.014) 4.914 3.873 ( 0.180 0.371 3.498) 3.523 3.890 ( 1.712 -1.310 1.647) 2.713 3.975 ( -0.623 1.122 -3.229) 3.475 3.993 ( 0.641 -0.470 -3.314) 3.409 4.020 ( 0.121 1.752 1.230) 2.144 4.045 ( -0.035 -0.183 -2.013) 2.022 4.119 ( 0.934 0.335 0.364) 1.057 4.134 ( 0.307 -1.057 -0.996) 1.484 4.255 ( 1.562 1.988 2.970) 3.900 4.282 ( 2.817 0.635 2.478) 3.805 4.300 ( -0.965 3.457 -0.251) 3.598 4.307 ( -3.598 2.511 2.574) 5.087 4.359 ( 1.139 -0.653 0.849) 1.563 4.391 ( 0.046 -2.320 -1.120) 2.577 4.420 ( 0.486 -2.735 -0.199) 2.785 4.433 ( -1.389 -2.234 -1.171) 2.880 4.463 ( -0.219 -1.046 -0.243) 1.096 4.469 ( 0.181 -1.459 -0.694) 1.626 4.520 ( -0.312 -2.543 0.847) 2.699 4.530 ( 0.323 -3.525 0.223) 3.547 4.737 ( 0.118 0.848 0.547) 1.016 4.756 ( 0.130 0.945 -1.019) 1.396 4.768 ( -0.813 -2.085 0.682) 2.340 4.787 ( 0.514 -1.934 -0.936) 2.210 4.976 ( 0.324 1.080 0.741) 1.349 4.985 ( -0.341 0.753 0.281) 0.873 5.003 ( -0.113 0.845 0.534) 1.006 5.021 ( 0.037 0.539 -0.743) 0.919 5.059 ( -0.945 -1.461 0.881) 1.950 5.076 ( 0.036 -1.032 -0.842) 1.332 5.097 ( 0.224 -1.337 0.471) 1.435 5.112 ( -0.050 -1.704 -0.764) 1.868 5.141 ( -0.141 0.613 1.311) 1.454 5.169 ( -0.345 -0.987 -0.293) 1.086 5.179 ( 0.671 -0.825 -0.473) 1.164 5.192 ( 0.216 -1.211 -0.801) 1.468 5.321 ( 0.266 0.410 0.812) 0.948 5.327 ( -0.243 -0.071 0.486) 0.548 5.386 ( -0.182 0.442 -0.108) 0.490 5.395 ( 0.255 -0.257 -0.694) 0.783 5.468 ( 0.520 0.785 0.064) 0.944 5.474 ( -0.144 0.371 -0.481) 0.624 5.488 ( 0.366 0.098 0.077) 0.387 5.492 ( -0.839 -0.062 -0.240) 0.875 5.595 ( -0.584 0.727 0.159) 0.947 5.600 ( 0.100 0.304 -0.298) 0.437 5.624 ( 0.289 0.266 0.520) 0.652 5.633 ( 0.631 -0.463 -0.263) 0.825 5.678 ( -0.106 2.282 0.563) 2.353 5.690 ( -0.152 1.546 -0.448) 1.616 5.702 ( -0.270 0.578 0.362) 0.734 5.710 ( 0.111 -0.473 -0.286) 0.564 5.828 ( -0.234 1.426 1.262) 1.918 5.855 ( 0.206 1.074 -0.993) 1.477 5.867 ( -0.204 -1.850 0.615) 1.960 5.884 ( 0.245 -1.558 -0.844) 1.788 5.908 ( 0.275 2.756 0.424) 2.802 5.922 ( -0.250 2.676 -0.839) 2.815 5.959 ( 0.068 -1.009 0.776) 1.275 5.977 ( 0.247 -0.972 -0.767) 1.262 6.034 ( -0.119 -0.221 0.740) 0.782 6.038 ( -0.306 -0.431 0.708) 0.884 6.048 ( -0.514 -0.010 -0.128) 0.530 6.059 ( 0.441 -1.417 -0.841) 1.705 6.144 ( 0.211 -0.704 0.709) 1.021 6.149 ( 0.276 -1.146 0.790) 1.419 6.166 ( 0.047 -0.682 -1.038) 1.243 6.169 ( -0.339 -1.021 -0.882) 1.391 6.369 ( 0.002 0.789 0.473) 0.920 6.374 ( 0.289 0.238 0.312) 0.487 6.396 ( -0.091 0.663 -0.265) 0.720 6.403 ( -0.192 0.041 -0.515) 0.551 6.716 ( -0.003 0.144 0.108) 0.180 6.716 ( 0.041 0.086 0.086) 0.128 6.722 ( -0.055 0.157 -0.050) 0.174 6.724 ( 0.016 -0.006 -0.155) 0.156 ======================= Grid point 31 (19/20) ======================= q-point: ( 0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 3.120 7.060 -3.030) 8.292 1.027 ( 2.978 7.907 4.346) 9.502 1.075 ( 1.761 3.897 -0.354) 4.291 1.114 ( 1.788 1.994 -0.647) 2.756 1.131 ( 3.507 1.303 2.861) 4.710 1.155 ( 0.437 1.115 -1.867) 2.218 1.216 ( -0.521 -1.290 1.157) 1.809 1.232 ( 0.913 0.027 1.187) 1.497 1.306 ( -3.603 2.540 -0.287) 4.418 1.338 ( -3.020 1.352 -1.155) 3.505 1.361 ( -0.760 -2.197 -1.913) 3.010 1.365 ( -1.756 -0.853 -0.078) 1.954 1.418 ( -0.769 0.783 -2.607) 2.829 1.435 ( -0.873 4.160 -0.173) 4.254 1.456 ( -0.123 3.925 1.020) 4.057 1.499 ( -0.962 0.820 -3.515) 3.735 1.548 ( 0.732 0.253 1.703) 1.871 1.587 ( 3.361 2.716 -0.723) 4.381 1.596 ( -2.027 0.116 2.828) 3.481 1.619 ( -0.770 1.478 -1.077) 1.985 1.714 ( 3.312 -0.602 0.223) 3.374 1.721 ( 0.831 -1.283 -0.099) 1.532 1.745 ( 2.275 0.015 -0.117) 2.278 1.769 ( 2.953 -1.557 -0.027) 3.338 1.811 ( 0.212 1.875 0.245) 1.903 1.830 ( -0.298 -2.120 0.553) 2.211 1.895 ( 0.517 -0.283 0.190) 0.619 1.905 ( -0.060 0.849 1.451) 1.682 1.927 ( -0.981 -0.722 -1.704) 2.095 1.966 ( -1.207 -0.157 1.156) 1.679 1.981 ( 1.575 2.080 0.135) 2.612 2.009 ( 1.223 -1.198 0.868) 1.920 2.017 ( 2.576 -3.297 -0.322) 4.197 2.029 ( 0.656 1.587 -0.375) 1.758 2.061 ( 1.246 -3.099 0.916) 3.463 2.096 ( -0.732 1.305 2.905) 3.268 2.127 ( 0.622 -3.686 0.032) 3.738 2.156 ( -1.284 -2.957 -1.216) 3.446 2.178 ( 1.082 1.767 -0.262) 2.088 2.208 ( -1.294 -0.508 0.448) 1.461 2.242 ( 0.585 2.751 -1.161) 3.043 2.247 ( -1.837 -0.178 2.084) 2.784 2.281 ( -0.075 -3.543 1.250) 3.758 2.302 ( 1.250 -1.409 0.097) 1.886 2.348 ( -3.314 1.436 0.227) 3.619 2.353 ( 0.452 2.922 -0.896) 3.089 2.381 ( -1.411 -0.241 -1.460) 2.045 2.397 ( -0.466 0.188 -1.319) 1.412 2.414 ( -0.394 -1.149 -0.491) 1.310 2.421 ( -3.615 -0.340 1.420) 3.899 2.475 ( 0.214 -2.743 3.447) 4.411 2.495 ( 0.480 -2.613 0.891) 2.802 2.558 ( 0.076 1.026 0.852) 1.336 2.575 ( -0.698 -0.719 -0.144) 1.012 2.584 ( 1.026 2.086 -2.137) 3.157 2.619 ( 1.109 -1.822 -2.843) 3.554 2.629 ( 0.350 1.419 -1.231) 1.911 2.697 ( -1.145 -0.710 2.429) 2.778 2.717 ( -2.976 -0.023 -0.097) 2.978 2.731 ( -0.882 -4.744 -0.925) 4.914 2.768 ( 0.446 1.944 -3.330) 3.882 2.789 ( -2.320 0.287 -0.104) 2.340 2.816 ( -2.490 -0.676 -1.214) 2.851 2.839 ( -3.677 -1.779 -2.427) 4.751 2.895 ( 1.150 2.643 1.621) 3.307 2.901 ( 1.658 1.046 -0.787) 2.112 2.924 ( 2.597 1.356 -0.917) 3.070 2.975 ( -0.079 -0.699 2.891) 2.975 2.988 ( -0.360 -1.208 -1.513) 1.970 3.004 ( 2.119 -3.293 -1.284) 4.121 3.028 ( -0.688 -0.608 1.267) 1.565 3.043 ( -0.680 0.176 -0.771) 1.043 3.105 ( 1.452 2.395 0.652) 2.875 3.141 ( 1.318 2.801 2.100) 3.741 3.184 ( -0.392 -2.138 2.563) 3.361 3.233 ( -2.338 -3.402 2.025) 4.598 3.251 ( -1.332 0.405 -0.036) 1.392 3.267 ( -1.652 -0.313 -0.959) 1.935 3.307 ( -0.023 1.504 -0.054) 1.505 3.320 ( -1.715 0.731 1.368) 2.312 3.358 ( -1.162 0.022 -0.265) 1.192 3.369 ( -1.984 -0.873 -0.906) 2.349 3.406 ( 0.210 2.017 -1.764) 2.688 3.430 ( -0.326 -0.115 -0.435) 0.556 3.489 ( -0.585 -3.627 -1.682) 4.040 3.497 ( -1.616 -3.913 -0.159) 4.237 3.621 ( 0.565 1.801 -3.077) 3.610 3.635 ( 0.734 0.579 -4.189) 4.292 3.701 ( 3.925 2.061 0.153) 4.436 3.730 ( 2.276 0.074 0.566) 2.347 3.790 ( -2.209 1.874 1.113) 3.103 3.825 ( -1.342 -1.102 -0.406) 1.783 3.922 ( 2.626 0.725 4.221) 5.024 3.941 ( 3.660 -0.654 4.565) 5.887 4.010 ( 0.469 -0.071 3.422) 3.455 4.015 ( 0.012 -0.299 1.956) 1.979 4.048 ( -0.696 0.852 -1.498) 1.859 4.073 ( -0.126 -0.703 -1.595) 1.748 4.122 ( -0.085 1.207 -1.930) 2.278 4.144 ( -0.077 -0.996 -2.184) 2.402 4.207 ( 0.396 3.909 3.021) 4.956 4.259 ( -1.081 -0.393 0.582) 1.289 4.284 ( -0.277 2.001 -0.041) 2.020 4.299 ( -0.733 0.316 -0.343) 0.869 4.386 ( 0.888 2.106 -0.625) 2.369 4.414 ( 0.407 -0.588 -1.384) 1.558 4.451 ( 3.030 0.481 -0.119) 3.071 4.481 ( 2.913 -1.317 -0.715) 3.276 4.501 ( 0.020 -3.754 0.140) 3.757 4.505 ( 1.882 -3.010 -0.174) 3.555 4.519 ( 0.311 -2.697 -0.470) 2.755 4.529 ( 0.910 -2.739 0.679) 2.965 4.717 ( -1.610 1.385 1.016) 2.355 4.734 ( -0.791 1.403 -1.154) 1.981 4.770 ( 0.314 -3.243 0.118) 3.260 4.795 ( -0.090 -3.732 -0.578) 3.777 4.953 ( -1.514 1.516 0.699) 2.254 4.967 ( -0.878 0.378 -0.272) 0.994 4.995 ( -0.104 0.677 0.873) 1.110 5.016 ( -0.050 -0.688 -0.543) 0.878 5.042 ( -0.330 0.374 0.734) 0.887 5.069 ( -0.447 -1.484 0.835) 1.761 5.086 ( -0.200 0.088 -0.513) 0.557 5.088 ( -1.355 0.202 -0.870) 1.623 5.131 ( -0.190 0.078 -0.004) 0.206 5.163 ( -0.741 -2.455 -0.357) 2.589 5.197 ( 0.797 -0.638 -0.028) 1.021 5.207 ( 0.371 -1.624 -0.260) 1.686 5.324 ( -0.112 0.318 0.882) 0.945 5.326 ( 0.246 -0.010 0.706) 0.748 5.371 ( -0.653 0.600 -0.289) 0.932 5.384 ( -0.883 -0.571 -0.702) 1.265 5.476 ( 0.151 0.500 -0.488) 0.714 5.480 ( 0.293 0.255 -0.903) 0.983 5.500 ( 1.454 1.202 0.731) 2.024 5.519 ( 1.235 -0.649 0.282) 1.424 5.575 ( -0.465 0.852 0.024) 0.971 5.587 ( -0.587 -0.209 0.263) 0.677 5.595 ( -1.360 1.270 -0.213) 1.873 5.613 ( -1.103 -0.522 -0.287) 1.254 5.712 ( 1.407 1.794 1.224) 2.588 5.730 ( 2.040 1.154 0.063) 2.345 5.740 ( 2.562 0.559 -0.412) 2.655 5.750 ( 1.728 -0.174 -0.271) 1.758 5.804 ( -1.175 1.693 0.708) 2.179 5.833 ( -1.597 1.706 -0.818) 2.476 5.850 ( -0.802 -1.478 0.652) 1.804 5.872 ( -1.155 -1.251 -0.772) 1.869 5.904 ( -0.461 2.063 0.576) 2.191 5.913 ( 0.043 1.618 -0.736) 1.778 5.962 ( -0.110 -1.961 0.743) 2.100 5.973 ( -0.422 -2.338 -0.170) 2.382 6.021 ( -0.183 1.348 0.678) 1.520 6.034 ( 0.331 1.262 -0.560) 1.420 6.065 ( 0.379 -1.117 0.077) 1.183 6.072 ( 0.636 -1.638 -0.454) 1.815 6.147 ( -0.241 -0.716 1.034) 1.280 6.150 ( 0.016 -0.955 0.810) 1.253 6.166 ( 0.323 -0.320 -1.088) 1.179 6.173 ( 0.183 -0.886 -1.054) 1.389 6.365 ( -0.228 0.983 0.625) 1.187 6.375 ( -0.207 -0.038 0.721) 0.751 6.386 ( -0.422 0.838 -0.637) 1.134 6.395 ( -0.209 -0.105 -0.720) 0.757 6.715 ( -0.021 0.238 0.114) 0.265 6.718 ( 0.003 0.037 -0.005) 0.038 6.721 ( -0.004 0.172 -0.000) 0.172 6.724 ( -0.019 -0.085 -0.119) 0.148 ======================= Grid point 32 (20/20) ======================= q-point: (-0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -5.595 8.673 1.949) 10.504 1.045 ( -0.627 0.889 1.214) 1.630 1.101 ( -2.368 4.287 -0.104) 4.898 1.133 ( -4.873 4.345 -0.376) 6.539 1.155 ( 0.422 5.873 -2.975) 6.597 1.178 ( -0.143 -1.244 -0.731) 1.450 1.221 ( 3.969 4.801 0.592) 6.257 1.276 ( 2.288 -2.284 -1.577) 3.597 1.295 ( -1.090 -0.374 -0.763) 1.382 1.314 ( -0.340 -2.978 2.333) 3.798 1.331 ( 2.686 -1.199 -1.369) 3.244 1.357 ( 1.628 1.460 2.353) 3.212 1.385 ( -1.040 1.866 -1.949) 2.892 1.428 ( -0.520 1.671 2.090) 2.726 1.465 ( 1.898 4.461 -2.391) 5.406 1.493 ( 1.189 4.851 -1.621) 5.251 1.535 ( -0.976 2.137 1.525) 2.801 1.565 ( -1.627 -2.697 0.948) 3.289 1.619 ( 0.749 1.918 -0.847) 2.227 1.652 ( 1.461 0.120 -1.173) 1.878 1.717 ( -2.978 0.048 0.163) 2.983 1.732 ( -1.910 -0.886 -0.470) 2.157 1.747 ( 0.140 -0.410 0.059) 0.437 1.760 ( -2.853 -0.749 0.243) 2.960 1.808 ( 0.151 -0.159 -0.406) 0.462 1.839 ( -1.368 -2.085 -0.341) 2.517 1.879 ( -1.659 -0.317 1.539) 2.285 1.892 ( -2.876 0.592 1.971) 3.536 1.923 ( 2.120 0.101 -0.534) 2.189 1.963 ( 1.176 0.569 0.731) 1.497 1.986 ( -1.253 -1.440 1.593) 2.486 2.008 ( -1.143 -3.572 0.432) 3.775 2.030 ( -0.352 2.307 -0.588) 2.407 2.040 ( -0.587 0.729 -3.012) 3.155 2.068 ( -1.836 -2.418 0.786) 3.136 2.103 ( -0.483 -1.063 1.965) 2.286 2.133 ( -0.999 2.797 2.733) 4.037 2.145 ( 1.902 -1.984 -0.181) 2.754 2.166 ( 2.518 -1.724 -2.081) 3.694 2.180 ( -1.057 -1.288 2.322) 2.858 2.224 ( -0.071 1.674 -0.403) 1.723 2.276 ( 0.220 -0.519 -0.267) 0.623 2.300 ( 1.084 -0.267 0.886) 1.425 2.317 ( -1.023 -1.027 0.380) 1.499 2.331 ( -0.169 0.156 0.144) 0.271 2.341 ( 0.387 0.741 -0.187) 0.857 2.375 ( 1.927 -0.465 0.370) 2.017 2.384 ( 3.169 -1.046 -1.687) 3.740 2.429 ( 1.657 0.069 0.048) 1.659 2.439 ( 1.179 -0.477 -1.948) 2.326 2.477 ( -0.322 -0.425 2.442) 2.500 2.504 ( 1.079 -3.387 1.430) 3.832 2.566 ( -0.111 0.957 0.765) 1.231 2.573 ( 0.456 0.586 -0.697) 1.018 2.609 ( -2.691 1.398 -1.958) 3.610 2.631 ( 1.508 0.204 -3.261) 3.599 2.650 ( 1.173 -0.582 -2.676) 2.979 2.657 ( -0.186 -1.107 1.971) 2.268 2.707 ( 3.994 0.447 -0.109) 4.020 2.738 ( 1.254 -2.320 0.182) 2.643 2.762 ( -1.118 0.459 -2.640) 2.904 2.778 ( 1.397 1.042 0.518) 1.818 2.791 ( 0.664 -2.859 -0.324) 2.953 2.816 ( 1.533 -2.823 -0.370) 3.234 2.872 ( -2.509 1.048 0.841) 2.846 2.886 ( -3.659 -0.477 1.621) 4.031 2.934 ( -0.239 1.501 -0.770) 1.704 2.960 ( -0.974 1.260 2.484) 2.951 2.970 ( 0.470 0.294 0.307) 0.633 3.025 ( -0.026 0.009 -2.060) 2.060 3.038 ( 1.232 -0.743 1.155) 1.845 3.068 ( 1.209 -0.831 -2.049) 2.520 3.102 ( -2.430 0.662 1.177) 2.780 3.142 ( -1.939 -0.833 0.537) 2.177 3.172 ( 2.273 0.209 2.912) 3.700 3.243 ( 2.867 -4.153 0.612) 5.083 3.250 ( -0.911 0.094 0.583) 1.086 3.256 ( 0.052 -0.645 1.950) 2.054 3.304 ( 1.392 1.312 0.261) 1.930 3.314 ( 0.992 -0.284 -1.213) 1.592 3.347 ( 1.766 2.282 0.688) 2.966 3.406 ( 3.951 3.499 -3.280) 6.214 3.447 ( 0.361 -2.902 -0.584) 2.982 3.458 ( 0.483 -0.566 -2.256) 2.375 3.476 ( 1.376 -1.186 -2.528) 3.113 3.510 ( 2.228 -4.109 -0.782) 4.739 3.602 ( -0.903 1.823 -1.967) 2.829 3.620 ( -1.675 -0.141 -2.993) 3.433 3.721 ( -0.676 3.276 -1.948) 3.871 3.744 ( -0.799 0.843 -0.313) 1.202 3.806 ( 0.759 -0.036 0.850) 1.140 3.821 ( 0.478 -1.425 -1.081) 1.851 3.921 ( -3.992 2.407 5.693) 7.358 3.946 ( -2.522 0.037 5.476) 6.029 4.000 ( -0.854 0.998 1.398) 1.918 4.019 ( -1.499 -0.859 0.605) 1.830 4.028 ( -1.098 1.898 0.214) 2.203 4.067 ( 3.041 -0.914 2.190) 3.857 4.087 ( -3.154 -0.238 -0.999) 3.317 4.097 ( 1.234 -0.749 0.454) 1.513 4.244 ( -0.014 0.672 0.838) 1.074 4.252 ( -1.559 -0.220 -0.428) 1.631 4.292 ( 1.040 2.473 -0.532) 2.735 4.319 ( 2.378 0.116 -0.710) 2.484 4.391 ( -1.124 1.938 -0.276) 2.257 4.406 ( -0.584 0.900 -2.346) 2.580 4.458 ( -3.286 0.287 -0.625) 3.357 4.467 ( -3.008 -0.984 0.505) 3.205 4.489 ( -1.747 -2.831 0.225) 3.334 4.509 ( 0.092 -3.033 0.385) 3.058 4.515 ( 0.599 -3.076 0.032) 3.134 4.538 ( -1.427 -3.642 -0.178) 3.916 4.710 ( 1.423 1.976 0.825) 2.571 4.742 ( 0.927 1.212 -1.029) 1.841 4.776 ( 0.354 -3.776 -0.053) 3.793 4.792 ( -0.513 -3.487 -0.501) 3.560 4.954 ( 1.256 1.031 0.714) 1.775 4.966 ( 1.039 0.532 -0.357) 1.221 5.002 ( 0.361 0.360 0.664) 0.837 5.017 ( -0.108 -0.249 -0.809) 0.853 5.053 ( 1.467 0.573 0.926) 1.827 5.071 ( 0.495 -0.429 0.320) 0.729 5.076 ( 0.579 0.549 -0.614) 1.007 5.091 ( 0.551 -0.680 -0.772) 1.166 5.142 ( -0.320 -1.090 -0.894) 1.446 5.149 ( 1.301 -1.655 0.605) 2.190 5.196 ( -1.054 -0.982 0.164) 1.450 5.204 ( -0.502 -1.607 -0.148) 1.690 5.318 ( -0.153 0.729 0.858) 1.137 5.331 ( -0.005 -0.498 0.776) 0.923 5.377 ( 0.822 0.293 -0.512) 1.011 5.379 ( 0.655 -0.084 -0.497) 0.826 5.467 ( -0.526 0.859 -0.020) 1.007 5.478 ( -0.413 -0.346 -0.600) 0.807 5.510 ( -1.372 0.966 0.027) 1.678 5.522 ( -0.774 -0.100 0.049) 0.782 5.580 ( 0.774 0.742 -0.300) 1.113 5.586 ( 1.462 1.187 0.153) 1.890 5.594 ( 0.172 -0.269 0.114) 0.339 5.605 ( 0.938 -0.383 0.057) 1.015 5.712 ( -1.357 1.636 1.174) 2.428 5.724 ( -2.353 1.339 0.314) 2.725 5.744 ( -1.319 0.120 -0.782) 1.538 5.754 ( -2.555 0.315 -0.196) 2.581 5.809 ( 1.367 1.546 0.650) 2.163 5.829 ( 1.416 1.632 -0.884) 2.334 5.854 ( 1.033 -1.835 0.814) 2.258 5.866 ( 0.909 -0.599 -0.805) 1.354 5.898 ( 0.150 2.588 0.488) 2.638 5.918 ( 0.252 1.018 -0.578) 1.198 5.960 ( 0.042 -2.266 0.901) 2.439 5.971 ( 0.196 -2.135 -0.154) 2.150 6.024 ( 0.248 1.661 0.459) 1.741 6.040 ( 0.191 1.339 -0.814) 1.579 6.062 ( -0.551 -1.595 0.137) 1.693 6.076 ( -0.553 -1.570 -0.553) 1.754 6.140 ( -0.087 -0.388 1.035) 1.108 6.147 ( -0.218 -1.077 0.829) 1.376 6.170 ( -0.212 -0.466 -0.835) 0.979 6.175 ( 0.036 -0.905 -1.031) 1.372 6.363 ( 0.204 0.837 0.596) 1.048 6.370 ( -0.057 0.133 0.730) 0.744 6.388 ( 0.516 0.876 -0.616) 1.189 6.399 ( 0.393 -0.180 -0.711) 0.832 6.715 ( 0.011 0.225 0.127) 0.258 6.717 ( -0.035 0.073 0.017) 0.082 6.722 ( 0.056 0.098 -0.014) 0.114 6.724 ( 0.010 -0.034 -0.140) 0.145 =================== 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 85.768 128.724 70.691 0.000 2.836 0.000 3/10584 20.0 14.178 21.259 9.693 0.000 0.137 0.000 3/10584 30.0 5.807 8.755 3.725 0.000 0.004 0.000 3/10584 40.0 3.411 5.143 2.137 0.000 -0.010 0.000 3/10584 50.0 2.379 3.581 1.478 0.000 -0.012 0.000 3/10584 60.0 1.825 2.741 1.130 0.000 -0.011 0.000 3/10584 70.0 1.483 2.223 0.918 0.000 -0.010 0.000 3/10584 80.0 1.252 1.874 0.775 0.000 -0.009 0.000 3/10584 90.0 1.085 1.623 0.672 0.000 -0.008 0.000 3/10584 100.0 0.959 1.433 0.594 0.000 -0.008 0.000 3/10584 110.0 0.860 1.284 0.533 0.000 -0.007 0.000 3/10584 120.0 0.780 1.165 0.484 0.000 -0.007 0.000 3/10584 130.0 0.715 1.066 0.443 0.000 -0.006 0.000 3/10584 140.0 0.659 0.983 0.409 0.000 -0.006 0.000 3/10584 150.0 0.612 0.913 0.380 0.000 -0.005 0.000 3/10584 160.0 0.572 0.852 0.354 0.000 -0.005 0.000 3/10584 170.0 0.536 0.799 0.333 0.000 -0.005 0.000 3/10584 180.0 0.505 0.752 0.313 0.000 -0.004 0.000 3/10584 190.0 0.477 0.711 0.296 0.000 -0.004 0.000 3/10584 200.0 0.452 0.674 0.281 0.000 -0.004 0.000 3/10584 210.0 0.430 0.640 0.267 0.000 -0.004 0.000 3/10584 220.0 0.410 0.610 0.254 0.000 -0.004 0.000 3/10584 230.0 0.392 0.583 0.243 0.000 -0.004 0.000 3/10584 240.0 0.375 0.558 0.233 0.000 -0.003 0.000 3/10584 250.0 0.359 0.535 0.223 0.000 -0.003 0.000 3/10584 260.0 0.345 0.514 0.214 0.000 -0.003 0.000 3/10584 270.0 0.332 0.495 0.206 0.000 -0.003 0.000 3/10584 280.0 0.320 0.476 0.199 0.000 -0.003 0.000 3/10584 290.0 0.309 0.460 0.192 0.000 -0.003 0.000 3/10584 300.0 0.298 0.444 0.185 0.000 -0.003 0.000 3/10584 310.0 0.289 0.430 0.179 0.000 -0.003 0.000 3/10584 320.0 0.280 0.416 0.174 0.000 -0.003 0.000 3/10584 330.0 0.271 0.403 0.168 0.000 -0.003 0.000 3/10584 340.0 0.263 0.391 0.163 0.000 -0.002 0.000 3/10584 350.0 0.255 0.380 0.159 0.000 -0.002 0.000 3/10584 360.0 0.248 0.369 0.154 0.000 -0.002 0.000 3/10584 370.0 0.241 0.359 0.150 0.000 -0.002 0.000 3/10584 380.0 0.235 0.349 0.146 0.000 -0.002 0.000 3/10584 390.0 0.229 0.340 0.142 0.000 -0.002 0.000 3/10584 400.0 0.223 0.332 0.139 0.000 -0.002 0.000 3/10584 410.0 0.218 0.324 0.135 0.000 -0.002 0.000 3/10584 420.0 0.212 0.316 0.132 0.000 -0.002 0.000 3/10584 430.0 0.207 0.308 0.129 0.000 -0.002 0.000 3/10584 440.0 0.203 0.301 0.126 0.000 -0.002 0.000 3/10584 450.0 0.198 0.295 0.123 0.000 -0.002 0.000 3/10584 460.0 0.194 0.288 0.120 0.000 -0.002 0.000 3/10584 470.0 0.190 0.282 0.118 0.000 -0.002 0.000 3/10584 480.0 0.186 0.276 0.115 0.000 -0.002 0.000 3/10584 490.0 0.182 0.270 0.113 0.000 -0.002 0.000 3/10584 500.0 0.178 0.265 0.111 0.000 -0.002 0.000 3/10584 510.0 0.175 0.260 0.108 0.000 -0.002 0.000 3/10584 520.0 0.171 0.255 0.106 0.000 -0.002 0.000 3/10584 530.0 0.168 0.250 0.104 0.000 -0.002 0.000 3/10584 540.0 0.165 0.245 0.102 0.000 -0.002 0.000 3/10584 550.0 0.162 0.241 0.101 0.000 -0.002 0.000 3/10584 560.0 0.159 0.236 0.099 0.000 -0.001 0.000 3/10584 570.0 0.156 0.232 0.097 0.000 -0.001 0.000 3/10584 580.0 0.153 0.228 0.095 0.000 -0.001 0.000 3/10584 590.0 0.151 0.224 0.094 0.000 -0.001 0.000 3/10584 600.0 0.148 0.221 0.092 0.000 -0.001 0.000 3/10584 610.0 0.146 0.217 0.091 0.000 -0.001 0.000 3/10584 620.0 0.144 0.213 0.089 0.000 -0.001 0.000 3/10584 630.0 0.141 0.210 0.088 0.000 -0.001 0.000 3/10584 640.0 0.139 0.207 0.086 0.000 -0.001 0.000 3/10584 650.0 0.137 0.204 0.085 0.000 -0.001 0.000 3/10584 660.0 0.135 0.200 0.084 0.000 -0.001 0.000 3/10584 670.0 0.133 0.197 0.082 0.000 -0.001 0.000 3/10584 680.0 0.131 0.195 0.081 0.000 -0.001 0.000 3/10584 690.0 0.129 0.192 0.080 0.000 -0.001 0.000 3/10584 700.0 0.127 0.189 0.079 0.000 -0.001 0.000 3/10584 710.0 0.125 0.186 0.078 0.000 -0.001 0.000 3/10584 720.0 0.124 0.184 0.077 0.000 -0.001 0.000 3/10584 730.0 0.122 0.181 0.076 0.000 -0.001 0.000 3/10584 740.0 0.120 0.179 0.075 0.000 -0.001 0.000 3/10584 750.0 0.119 0.176 0.074 0.000 -0.001 0.000 3/10584 760.0 0.117 0.174 0.073 0.000 -0.001 0.000 3/10584 770.0 0.116 0.172 0.072 0.000 -0.001 0.000 3/10584 780.0 0.114 0.170 0.071 0.000 -0.001 0.000 3/10584 790.0 0.113 0.167 0.070 0.000 -0.001 0.000 3/10584 800.0 0.111 0.165 0.069 0.000 -0.001 0.000 3/10584 810.0 0.110 0.163 0.068 0.000 -0.001 0.000 3/10584 820.0 0.108 0.161 0.067 0.000 -0.001 0.000 3/10584 830.0 0.107 0.159 0.067 0.000 -0.001 0.000 3/10584 840.0 0.106 0.157 0.066 0.000 -0.001 0.000 3/10584 850.0 0.105 0.156 0.065 0.000 -0.001 0.000 3/10584 860.0 0.103 0.154 0.064 0.000 -0.001 0.000 3/10584 870.0 0.102 0.152 0.063 0.000 -0.001 0.000 3/10584 880.0 0.101 0.150 0.063 0.000 -0.001 0.000 3/10584 890.0 0.100 0.149 0.062 0.000 -0.001 0.000 3/10584 900.0 0.099 0.147 0.061 0.000 -0.001 0.000 3/10584 910.0 0.098 0.145 0.061 0.000 -0.001 0.000 3/10584 920.0 0.097 0.144 0.060 0.000 -0.001 0.000 3/10584 930.0 0.096 0.142 0.059 0.000 -0.001 0.000 3/10584 940.0 0.095 0.141 0.059 0.000 -0.001 0.000 3/10584 950.0 0.094 0.139 0.058 0.000 -0.001 0.000 3/10584 960.0 0.093 0.138 0.058 0.000 -0.001 0.000 3/10584 970.0 0.092 0.136 0.057 0.000 -0.001 0.000 3/10584 980.0 0.091 0.135 0.056 0.000 -0.001 0.000 3/10584 990.0 0.090 0.134 0.056 0.000 -0.001 0.000 3/10584 1000.0 0.089 0.132 0.055 0.000 -0.001 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 05:07:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|