----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:19:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [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 8.464999540002813 0.000000000000000 0.000000000000000 b 0.000000000000000 14.989312779999997 0.000000000000000 c -8.368000171816906 0.000000000000000 14.707244620938649 Atomic positions (fractional): *1 K 0.01521765857829 0.55121316732545 0.26336459968828 39.098 2 K 0.01521765857829 0.94878683267455 0.76336459968828 39.098 3 K 0.98478234142171 0.44878683267455 0.73663540031172 39.098 4 K 0.98478234142171 0.05121316732545 0.23663540031172 39.098 *5 La 0.38150174815286 0.75602646361615 0.73147214298492 138.905 *6 La 0.33455125047251 0.53247883994349 0.08454819449501 138.905 7 La 0.66544874952749 0.03247883994349 0.41545180550499 138.905 *8 La 0.03429970221841 0.73423668826878 0.95808773581648 138.905 9 La 0.66544874952749 0.46752116005651 0.91545180550499 138.905 10 La 0.61849825184714 0.25602646361615 0.76852785701508 138.905 *11 La 0.67351682673423 0.44267701353680 0.42233271019688 138.905 12 La 0.67351682673423 0.05732298646320 0.92233271019688 138.905 *13 La 0.58491558696615 0.74000290953260 0.05877966749083 138.905 14 La 0.96570029778159 0.26576331173122 0.04191226418352 138.905 15 La 0.41508441303385 0.25999709046740 0.94122033250917 138.905 16 La 0.96570029778159 0.23423668826878 0.54191226418352 138.905 17 La 0.58491558696615 0.75999709046740 0.55877966749083 138.905 18 La 0.03429970221841 0.76576331173122 0.45808773581648 138.905 19 La 0.32648317326577 0.55732298646320 0.57766728980312 138.905 20 La 0.41508441303385 0.24000290953260 0.44122033250917 138.905 21 La 0.38150174815286 0.74397353638385 0.23147214298492 138.905 22 La 0.33455125047251 0.96752116005651 0.58454819449501 138.905 23 La 0.32648317326577 0.94267701353680 0.07766728980312 138.905 24 La 0.61849825184714 0.24397353638385 0.26852785701508 138.905 *25 C 0.33128652869353 0.71241623500352 0.58185414197897 12.011 26 C 0.66871347130647 0.21241623500352 0.91814585802103 12.011 *27 C 0.33459560725167 0.81068582490340 0.58187126729931 12.011 28 C 0.66540439274833 0.18931417509660 0.41812873270069 12.011 29 C 0.66540439274833 0.31068582490340 0.91812873270069 12.011 30 C 0.33459560725167 0.68931417509660 0.08187126729931 12.011 31 C 0.33128652869353 0.78758376499648 0.08185414197897 12.011 32 C 0.66871347130647 0.28758376499648 0.41814585802103 12.011 *33 Cl 0.38873992957201 0.55587071387618 0.26636754380433 35.453 *34 Cl 0.96251138342767 0.91923151104673 0.93234782012748 35.453 *35 Cl 0.74097784104817 0.27489484932635 0.62741354330611 35.453 *36 Cl 0.24129079470243 0.26306465733444 0.74349306930155 35.453 *37 Cl 0.99374201903418 0.95102845804782 0.41247004455479 35.453 38 Cl 0.75870920529757 0.76306465733444 0.75650693069845 35.453 39 Cl 0.61126007042799 0.44412928612382 0.73363245619567 35.453 *40 Cl 0.66209473083894 0.57085722380919 0.56669669653588 35.453 *41 Cl 0.66111918174999 0.55370426718904 0.08104465993135 35.453 *42 Cl 0.30185535732803 0.57194476964458 0.73794527951398 35.453 43 Cl 0.30185535732803 0.92805523035542 0.23794527951398 35.453 *44 Cl 0.34305700776223 0.18252209986430 0.58862432300997 35.453 45 Cl 0.75870920529757 0.73693534266556 0.25650693069845 35.453 46 Cl 0.25902215895183 0.72510515067365 0.37258645669389 35.453 *47 Cl 0.98753115568873 0.77071903766967 0.62259068124243 35.453 48 Cl 0.33888081825001 0.44629573281096 0.91895534006865 35.453 49 Cl 0.74097784104817 0.22510515067365 0.12741354330611 35.453 50 Cl 0.33790526916106 0.07085722380919 0.93330330346412 35.453 51 Cl 0.65694299223777 0.68252209986430 0.91137567699003 35.453 52 Cl 0.03748861657233 0.41923151104673 0.56765217987252 35.453 53 Cl 0.00625798096582 0.45102845804782 0.08752995544521 35.453 54 Cl 0.33790526916106 0.42914277619081 0.43330330346411 35.453 55 Cl 0.69814464267197 0.07194476964458 0.76205472048602 35.453 56 Cl 0.98753115568873 0.72928096233033 0.12259068124243 35.453 57 Cl 0.65694299223777 0.81747790013570 0.41137567699003 35.453 58 Cl 0.99374201903418 0.54897154195218 0.91247004455479 35.453 59 Cl 0.03748861657233 0.08076848895327 0.06765217987252 35.453 60 Cl 0.33888081825001 0.05370426718904 0.41895534006865 35.453 61 Cl 0.38873992957201 0.94412928612382 0.76636754380433 35.453 62 Cl 0.00625798096582 0.04897154195218 0.58752995544521 35.453 63 Cl 0.69814464267197 0.42805523035542 0.26205472048602 35.453 64 Cl 0.24129079470243 0.23693534266556 0.24349306930155 35.453 65 Cl 0.61126007042799 0.05587071387618 0.23363245619567 35.453 66 Cl 0.25902215895183 0.77489484932635 0.87258645669389 35.453 67 Cl 0.96251138342767 0.58076848895327 0.43234782012748 35.453 68 Cl 0.01246884431127 0.22928096233033 0.37740931875757 35.453 69 Cl 0.34305700776223 0.31747790013570 0.08862432300997 35.453 70 Cl 0.66111918174999 0.94629573281096 0.58104465993135 35.453 71 Cl 0.01246884431127 0.27071903766967 0.87740931875757 35.453 72 Cl 0.66209473083894 0.92914277619081 0.06669669653589 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.464999540002813 0.000000000000000 0.000000000000000 b 0.000000000000000 14.989312779999997 0.000000000000000 c -8.368000171816906 0.000000000000000 14.707244620938649 Atomic positions (fractional): *1 K 0.01521765857829 0.55121316732545 0.26336459968828 39.098 > 1 2 K 0.01521765857829 0.94878683267455 0.76336459968828 39.098 > 2 3 K 0.98478234142171 0.44878683267455 0.73663540031172 39.098 > 3 4 K 0.98478234142171 0.05121316732545 0.23663540031172 39.098 > 4 *5 La 0.38150174815286 0.75602646361615 0.73147214298492 138.905 > 5 *6 La 0.33455125047251 0.53247883994349 0.08454819449501 138.905 > 6 7 La 0.66544874952749 0.03247883994349 0.41545180550499 138.905 > 7 *8 La 0.03429970221841 0.73423668826878 0.95808773581648 138.905 > 8 9 La 0.66544874952749 0.46752116005651 0.91545180550499 138.905 > 9 10 La 0.61849825184714 0.25602646361615 0.76852785701508 138.905 > 10 *11 La 0.67351682673423 0.44267701353680 0.42233271019688 138.905 > 11 12 La 0.67351682673423 0.05732298646320 0.92233271019688 138.905 > 12 *13 La 0.58491558696615 0.74000290953260 0.05877966749083 138.905 > 13 14 La 0.96570029778159 0.26576331173122 0.04191226418352 138.905 > 14 15 La 0.41508441303385 0.25999709046740 0.94122033250917 138.905 > 15 16 La 0.96570029778159 0.23423668826878 0.54191226418352 138.905 > 16 17 La 0.58491558696615 0.75999709046740 0.55877966749083 138.905 > 17 18 La 0.03429970221841 0.76576331173122 0.45808773581648 138.905 > 18 19 La 0.32648317326577 0.55732298646320 0.57766728980312 138.905 > 19 20 La 0.41508441303385 0.24000290953260 0.44122033250917 138.905 > 20 21 La 0.38150174815286 0.74397353638385 0.23147214298492 138.905 > 21 22 La 0.33455125047251 0.96752116005651 0.58454819449501 138.905 > 22 23 La 0.32648317326577 0.94267701353680 0.07766728980312 138.905 > 23 24 La 0.61849825184714 0.24397353638385 0.26852785701508 138.905 > 24 *25 C 0.33128652869353 0.71241623500352 0.58185414197897 12.011 > 25 26 C 0.66871347130647 0.21241623500352 0.91814585802103 12.011 > 26 *27 C 0.33459560725167 0.81068582490340 0.58187126729931 12.011 > 27 28 C 0.66540439274833 0.18931417509660 0.41812873270069 12.011 > 28 29 C 0.66540439274833 0.31068582490340 0.91812873270069 12.011 > 29 30 C 0.33459560725167 0.68931417509660 0.08187126729931 12.011 > 30 31 C 0.33128652869353 0.78758376499648 0.08185414197897 12.011 > 31 32 C 0.66871347130647 0.28758376499648 0.41814585802103 12.011 > 32 *33 Cl 0.38873992957201 0.55587071387618 0.26636754380433 35.453 > 33 *34 Cl 0.96251138342767 0.91923151104673 0.93234782012748 35.453 > 34 *35 Cl 0.74097784104817 0.27489484932635 0.62741354330611 35.453 > 35 *36 Cl 0.24129079470243 0.26306465733444 0.74349306930155 35.453 > 36 *37 Cl 0.99374201903418 0.95102845804782 0.41247004455479 35.453 > 37 38 Cl 0.75870920529757 0.76306465733444 0.75650693069845 35.453 > 38 39 Cl 0.61126007042799 0.44412928612382 0.73363245619567 35.453 > 39 *40 Cl 0.66209473083894 0.57085722380919 0.56669669653588 35.453 > 40 *41 Cl 0.66111918174999 0.55370426718904 0.08104465993135 35.453 > 41 *42 Cl 0.30185535732803 0.57194476964458 0.73794527951398 35.453 > 42 43 Cl 0.30185535732803 0.92805523035542 0.23794527951398 35.453 > 43 *44 Cl 0.34305700776223 0.18252209986430 0.58862432300997 35.453 > 44 45 Cl 0.75870920529757 0.73693534266556 0.25650693069845 35.453 > 45 46 Cl 0.25902215895183 0.72510515067365 0.37258645669389 35.453 > 46 *47 Cl 0.98753115568873 0.77071903766967 0.62259068124243 35.453 > 47 48 Cl 0.33888081825001 0.44629573281096 0.91895534006865 35.453 > 48 49 Cl 0.74097784104817 0.22510515067365 0.12741354330611 35.453 > 49 50 Cl 0.33790526916106 0.07085722380919 0.93330330346412 35.453 > 50 51 Cl 0.65694299223777 0.68252209986430 0.91137567699003 35.453 > 51 52 Cl 0.03748861657233 0.41923151104673 0.56765217987252 35.453 > 52 53 Cl 0.00625798096582 0.45102845804782 0.08752995544521 35.453 > 53 54 Cl 0.33790526916106 0.42914277619081 0.43330330346411 35.453 > 54 55 Cl 0.69814464267197 0.07194476964458 0.76205472048602 35.453 > 55 56 Cl 0.98753115568873 0.72928096233033 0.12259068124243 35.453 > 56 57 Cl 0.65694299223777 0.81747790013570 0.41137567699003 35.453 > 57 58 Cl 0.99374201903418 0.54897154195218 0.91247004455479 35.453 > 58 59 Cl 0.03748861657233 0.08076848895327 0.06765217987252 35.453 > 59 60 Cl 0.33888081825001 0.05370426718904 0.41895534006865 35.453 > 60 61 Cl 0.38873992957201 0.94412928612382 0.76636754380433 35.453 > 61 62 Cl 0.00625798096582 0.04897154195218 0.58752995544521 35.453 > 62 63 Cl 0.69814464267197 0.42805523035542 0.26205472048602 35.453 > 63 64 Cl 0.24129079470243 0.23693534266556 0.24349306930155 35.453 > 64 65 Cl 0.61126007042799 0.05587071387618 0.23363245619567 35.453 > 65 66 Cl 0.25902215895183 0.77489484932635 0.87258645669389 35.453 > 66 67 Cl 0.96251138342767 0.58076848895327 0.43234782012748 35.453 > 67 68 Cl 0.01246884431127 0.22928096233033 0.37740931875757 35.453 > 68 69 Cl 0.34305700776223 0.31747790013570 0.08862432300997 35.453 > 69 70 Cl 0.66111918174999 0.94629573281096 0.58104465993135 35.453 > 70 71 Cl 0.01246884431127 0.27071903766967 0.87740931875757 35.453 > 71 72 Cl 0.66209473083894 0.92914277619081 0.06669669653589 35.453 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.929999080005626 0.000000000000000 0.000000000000000 b 0.000000000000000 14.989312779999997 0.000000000000000 c -8.368000171816906 0.000000000000000 14.707244620938649 Atomic positions (fractional): *1 K 0.00760882928914 0.55121316732545 0.26336459968828 39.098 > 1 2 K 0.50760882928914 0.55121316732545 0.26336459968828 39.098 > 1 3 K 0.00760882928914 0.94878683267455 0.76336459968828 39.098 > 2 4 K 0.50760882928914 0.94878683267455 0.76336459968828 39.098 > 2 5 K 0.49239117071086 0.44878683267455 0.73663540031172 39.098 > 3 6 K 0.99239117071086 0.44878683267455 0.73663540031172 39.098 > 3 7 K 0.49239117071086 0.05121316732545 0.23663540031172 39.098 > 4 8 K 0.99239117071086 0.05121316732545 0.23663540031172 39.098 > 4 *9 La 0.19075087407643 0.75602646361615 0.73147214298492 138.905 > 5 10 La 0.69075087407643 0.75602646361615 0.73147214298492 138.905 > 5 *11 La 0.16727562523626 0.53247883994349 0.08454819449501 138.905 > 6 12 La 0.66727562523626 0.53247883994349 0.08454819449501 138.905 > 6 13 La 0.33272437476374 0.03247883994349 0.41545180550499 138.905 > 7 14 La 0.83272437476374 0.03247883994349 0.41545180550499 138.905 > 7 *15 La 0.01714985110921 0.73423668826878 0.95808773581648 138.905 > 8 16 La 0.51714985110921 0.73423668826878 0.95808773581648 138.905 > 8 17 La 0.33272437476374 0.46752116005651 0.91545180550499 138.905 > 9 18 La 0.83272437476374 0.46752116005651 0.91545180550499 138.905 > 9 19 La 0.30924912592357 0.25602646361615 0.76852785701508 138.905 > 10 20 La 0.80924912592357 0.25602646361615 0.76852785701508 138.905 > 10 *21 La 0.33675841336712 0.44267701353680 0.42233271019688 138.905 > 11 22 La 0.83675841336712 0.44267701353680 0.42233271019688 138.905 > 11 23 La 0.33675841336712 0.05732298646320 0.92233271019688 138.905 > 12 24 La 0.83675841336712 0.05732298646320 0.92233271019688 138.905 > 12 *25 La 0.29245779348308 0.74000290953260 0.05877966749083 138.905 > 13 26 La 0.79245779348308 0.74000290953260 0.05877966749083 138.905 > 13 27 La 0.48285014889079 0.26576331173122 0.04191226418352 138.905 > 14 28 La 0.98285014889079 0.26576331173122 0.04191226418352 138.905 > 14 29 La 0.20754220651692 0.25999709046740 0.94122033250917 138.905 > 15 30 La 0.70754220651692 0.25999709046740 0.94122033250917 138.905 > 15 31 La 0.48285014889079 0.23423668826878 0.54191226418352 138.905 > 16 32 La 0.98285014889079 0.23423668826878 0.54191226418352 138.905 > 16 33 La 0.29245779348308 0.75999709046740 0.55877966749083 138.905 > 17 34 La 0.79245779348308 0.75999709046740 0.55877966749083 138.905 > 17 35 La 0.01714985110921 0.76576331173122 0.45808773581648 138.905 > 18 36 La 0.51714985110921 0.76576331173122 0.45808773581648 138.905 > 18 37 La 0.16324158663288 0.55732298646320 0.57766728980312 138.905 > 19 38 La 0.66324158663288 0.55732298646320 0.57766728980312 138.905 > 19 39 La 0.20754220651692 0.24000290953260 0.44122033250917 138.905 > 20 40 La 0.70754220651692 0.24000290953260 0.44122033250917 138.905 > 20 41 La 0.19075087407643 0.74397353638385 0.23147214298492 138.905 > 21 42 La 0.69075087407643 0.74397353638385 0.23147214298492 138.905 > 21 43 La 0.16727562523626 0.96752116005651 0.58454819449501 138.905 > 22 44 La 0.66727562523626 0.96752116005651 0.58454819449501 138.905 > 22 45 La 0.16324158663288 0.94267701353680 0.07766728980312 138.905 > 23 46 La 0.66324158663288 0.94267701353680 0.07766728980312 138.905 > 23 47 La 0.30924912592357 0.24397353638385 0.26852785701508 138.905 > 24 48 La 0.80924912592357 0.24397353638385 0.26852785701508 138.905 > 24 *49 C 0.16564326434676 0.71241623500352 0.58185414197897 12.011 > 25 50 C 0.66564326434676 0.71241623500352 0.58185414197897 12.011 > 25 51 C 0.33435673565324 0.21241623500352 0.91814585802103 12.011 > 26 52 C 0.83435673565324 0.21241623500352 0.91814585802103 12.011 > 26 *53 C 0.16729780362583 0.81068582490340 0.58187126729931 12.011 > 27 54 C 0.66729780362583 0.81068582490340 0.58187126729931 12.011 > 27 55 C 0.33270219637417 0.18931417509660 0.41812873270069 12.011 > 28 56 C 0.83270219637417 0.18931417509660 0.41812873270069 12.011 > 28 57 C 0.33270219637417 0.31068582490340 0.91812873270069 12.011 > 29 58 C 0.83270219637417 0.31068582490340 0.91812873270069 12.011 > 29 59 C 0.16729780362583 0.68931417509660 0.08187126729931 12.011 > 30 60 C 0.66729780362583 0.68931417509660 0.08187126729931 12.011 > 30 61 C 0.16564326434676 0.78758376499648 0.08185414197897 12.011 > 31 62 C 0.66564326434676 0.78758376499648 0.08185414197897 12.011 > 31 63 C 0.33435673565324 0.28758376499648 0.41814585802103 12.011 > 32 64 C 0.83435673565324 0.28758376499648 0.41814585802103 12.011 > 32 *65 Cl 0.19436996478600 0.55587071387618 0.26636754380433 35.453 > 33 66 Cl 0.69436996478600 0.55587071387618 0.26636754380433 35.453 > 33 *67 Cl 0.48125569171384 0.91923151104673 0.93234782012748 35.453 > 34 68 Cl 0.98125569171384 0.91923151104673 0.93234782012748 35.453 > 34 *69 Cl 0.37048892052409 0.27489484932635 0.62741354330611 35.453 > 35 70 Cl 0.87048892052409 0.27489484932635 0.62741354330611 35.453 > 35 *71 Cl 0.12064539735122 0.26306465733444 0.74349306930155 35.453 > 36 72 Cl 0.62064539735122 0.26306465733444 0.74349306930155 35.453 > 36 *73 Cl 0.49687100951709 0.95102845804782 0.41247004455479 35.453 > 37 74 Cl 0.99687100951709 0.95102845804782 0.41247004455479 35.453 > 37 75 Cl 0.37935460264878 0.76306465733444 0.75650693069845 35.453 > 38 76 Cl 0.87935460264878 0.76306465733444 0.75650693069845 35.453 > 38 77 Cl 0.30563003521400 0.44412928612382 0.73363245619567 35.453 > 39 78 Cl 0.80563003521400 0.44412928612382 0.73363245619567 35.453 > 39 *79 Cl 0.33104736541947 0.57085722380919 0.56669669653588 35.453 > 40 80 Cl 0.83104736541947 0.57085722380919 0.56669669653588 35.453 > 40 *81 Cl 0.33055959087499 0.55370426718904 0.08104465993135 35.453 > 41 82 Cl 0.83055959087499 0.55370426718904 0.08104465993135 35.453 > 41 *83 Cl 0.15092767866401 0.57194476964458 0.73794527951398 35.453 > 42 84 Cl 0.65092767866401 0.57194476964458 0.73794527951398 35.453 > 42 85 Cl 0.15092767866401 0.92805523035542 0.23794527951398 35.453 > 43 86 Cl 0.65092767866401 0.92805523035542 0.23794527951398 35.453 > 43 *87 Cl 0.17152850388112 0.18252209986430 0.58862432300997 35.453 > 44 88 Cl 0.67152850388111 0.18252209986430 0.58862432300997 35.453 > 44 89 Cl 0.37935460264878 0.73693534266556 0.25650693069845 35.453 > 45 90 Cl 0.87935460264878 0.73693534266556 0.25650693069845 35.453 > 45 91 Cl 0.12951107947591 0.72510515067365 0.37258645669389 35.453 > 46 92 Cl 0.62951107947591 0.72510515067365 0.37258645669389 35.453 > 46 *93 Cl 0.49376557784436 0.77071903766967 0.62259068124243 35.453 > 47 94 Cl 0.99376557784436 0.77071903766967 0.62259068124243 35.453 > 47 95 Cl 0.16944040912501 0.44629573281096 0.91895534006865 35.453 > 48 96 Cl 0.66944040912501 0.44629573281096 0.91895534006865 35.453 > 48 97 Cl 0.37048892052409 0.22510515067365 0.12741354330611 35.453 > 49 98 Cl 0.87048892052409 0.22510515067365 0.12741354330611 35.453 > 49 99 Cl 0.16895263458053 0.07085722380919 0.93330330346412 35.453 > 50 100 Cl 0.66895263458053 0.07085722380919 0.93330330346412 35.453 > 50 101 Cl 0.32847149611888 0.68252209986430 0.91137567699003 35.453 > 51 102 Cl 0.82847149611889 0.68252209986430 0.91137567699003 35.453 > 51 103 Cl 0.01874430828616 0.41923151104673 0.56765217987252 35.453 > 52 104 Cl 0.51874430828616 0.41923151104673 0.56765217987252 35.453 > 52 105 Cl 0.00312899048291 0.45102845804782 0.08752995544521 35.453 > 53 106 Cl 0.50312899048291 0.45102845804782 0.08752995544521 35.453 > 53 107 Cl 0.16895263458053 0.42914277619081 0.43330330346411 35.453 > 54 108 Cl 0.66895263458053 0.42914277619081 0.43330330346411 35.453 > 54 109 Cl 0.34907232133599 0.07194476964458 0.76205472048602 35.453 > 55 110 Cl 0.84907232133599 0.07194476964458 0.76205472048602 35.453 > 55 111 Cl 0.49376557784436 0.72928096233033 0.12259068124243 35.453 > 56 112 Cl 0.99376557784436 0.72928096233033 0.12259068124243 35.453 > 56 113 Cl 0.32847149611888 0.81747790013570 0.41137567699003 35.453 > 57 114 Cl 0.82847149611889 0.81747790013570 0.41137567699003 35.453 > 57 115 Cl 0.49687100951709 0.54897154195218 0.91247004455479 35.453 > 58 116 Cl 0.99687100951709 0.54897154195218 0.91247004455479 35.453 > 58 117 Cl 0.01874430828616 0.08076848895327 0.06765217987252 35.453 > 59 118 Cl 0.51874430828616 0.08076848895327 0.06765217987252 35.453 > 59 119 Cl 0.16944040912501 0.05370426718904 0.41895534006865 35.453 > 60 120 Cl 0.66944040912501 0.05370426718904 0.41895534006865 35.453 > 60 121 Cl 0.19436996478600 0.94412928612382 0.76636754380433 35.453 > 61 122 Cl 0.69436996478600 0.94412928612382 0.76636754380433 35.453 > 61 123 Cl 0.00312899048291 0.04897154195218 0.58752995544521 35.453 > 62 124 Cl 0.50312899048291 0.04897154195218 0.58752995544521 35.453 > 62 125 Cl 0.34907232133599 0.42805523035542 0.26205472048602 35.453 > 63 126 Cl 0.84907232133599 0.42805523035542 0.26205472048602 35.453 > 63 127 Cl 0.12064539735122 0.23693534266556 0.24349306930155 35.453 > 64 128 Cl 0.62064539735122 0.23693534266556 0.24349306930155 35.453 > 64 129 Cl 0.30563003521400 0.05587071387618 0.23363245619567 35.453 > 65 130 Cl 0.80563003521400 0.05587071387618 0.23363245619567 35.453 > 65 131 Cl 0.12951107947591 0.77489484932635 0.87258645669389 35.453 > 66 132 Cl 0.62951107947591 0.77489484932635 0.87258645669389 35.453 > 66 133 Cl 0.48125569171384 0.58076848895327 0.43234782012748 35.453 > 67 134 Cl 0.98125569171384 0.58076848895327 0.43234782012748 35.453 > 67 135 Cl 0.00623442215564 0.22928096233033 0.37740931875757 35.453 > 68 136 Cl 0.50623442215564 0.22928096233033 0.37740931875757 35.453 > 68 137 Cl 0.17152850388112 0.31747790013570 0.08862432300997 35.453 > 69 138 Cl 0.67152850388111 0.31747790013570 0.08862432300997 35.453 > 69 139 Cl 0.33055959087499 0.94629573281096 0.58104465993135 35.453 > 70 140 Cl 0.83055959087499 0.94629573281096 0.58104465993135 35.453 > 70 141 Cl 0.00623442215564 0.27071903766967 0.87740931875757 35.453 > 71 142 Cl 0.50623442215564 0.27071903766967 0.87740931875757 35.453 > 71 143 Cl 0.33104736541947 0.92914277619081 0.06669669653589 35.453 > 72 144 Cl 0.83104736541947 0.92914277619081 0.06669669653589 35.453 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2157381 0.0000000 -0.0111756 0.0000000 4.9353209 0.0000000 -0.0113380 0.0000000 4.1937476 -------------------------- Born effective charges -------------------------- 1 K 1.3891063 0.0137067 0.1055803 0.0244642 1.2181771 0.0211277 -0.1117477 0.0144572 1.3474190 2 K 1.3891063 -0.0137067 0.1055803 -0.0244642 1.2181771 -0.0211277 -0.1117477 -0.0144572 1.3474190 3 K 1.3891063 0.0137067 0.1055803 0.0244642 1.2181771 0.0211277 -0.1117477 0.0144572 1.3474190 4 K 1.3891063 -0.0137067 0.1055803 -0.0244642 1.2181771 -0.0211277 -0.1117477 -0.0144572 1.3474190 5 La 3.0011447 -0.0456614 -0.4519991 -0.0413359 2.4524302 -0.3705880 -0.3981628 -0.2094560 4.1611135 6 La 2.9402123 0.0634861 -0.1268571 0.1167639 4.8168065 0.0724778 0.1290345 0.1172335 2.6590707 7 La 2.9402123 -0.0634861 -0.1268571 -0.1167639 4.8168065 -0.0724778 0.1290345 -0.1172335 2.6590707 8 La 3.5658382 0.2802969 0.8953882 0.3365496 2.5514581 -0.0816113 0.7303959 -0.1576152 3.6257877 9 La 2.9402123 0.0634861 -0.1268571 0.1167639 4.8168065 0.0724778 0.1290345 0.1172335 2.6590707 10 La 3.0011447 0.0456614 -0.4519991 0.0413359 2.4524302 0.3705880 -0.3981628 0.2094560 4.1611135 11 La 2.7489567 -0.0231046 -0.1857179 -0.0477762 4.9278117 -0.0049121 0.0474624 -0.0948852 2.8104695 12 La 2.7489567 0.0231046 -0.1857179 0.0477762 4.9278117 0.0049121 0.0474624 0.0948852 2.8104695 13 La 4.4594175 -0.2324296 -0.3092478 -0.2244150 2.4256583 0.0762177 -0.3169143 -0.0034608 2.9365466 14 La 3.5658382 0.2802969 0.8953882 0.3365496 2.5514581 -0.0816113 0.7303959 -0.1576152 3.6257877 15 La 4.4594175 -0.2324296 -0.3092478 -0.2244150 2.4256583 0.0762177 -0.3169143 -0.0034608 2.9365466 16 La 3.5658382 -0.2802969 0.8953882 -0.3365496 2.5514581 0.0816113 0.7303959 0.1576152 3.6257877 17 La 4.4594175 0.2324296 -0.3092478 0.2244150 2.4256583 -0.0762177 -0.3169143 0.0034608 2.9365466 18 La 3.5658382 -0.2802969 0.8953882 -0.3365496 2.5514581 0.0816113 0.7303959 0.1576152 3.6257877 19 La 2.7489567 -0.0231046 -0.1857179 -0.0477762 4.9278117 -0.0049121 0.0474624 -0.0948852 2.8104695 20 La 4.4594175 0.2324296 -0.3092478 0.2244150 2.4256583 -0.0762177 -0.3169143 0.0034608 2.9365466 21 La 3.0011447 0.0456614 -0.4519991 0.0413359 2.4524302 0.3705880 -0.3981628 0.2094560 4.1611135 22 La 2.9402123 -0.0634861 -0.1268571 -0.1167639 4.8168065 -0.0724778 0.1290345 -0.1172335 2.6590707 23 La 2.7489567 0.0231046 -0.1857179 0.0477762 4.9278117 0.0049121 0.0474624 0.0948852 2.8104695 24 La 3.0011447 -0.0456614 -0.4519991 -0.0413359 2.4524302 -0.3705880 -0.3981628 -0.2094560 4.1611135 25 C -2.0636130 0.0423478 0.1114426 0.0289620 -3.0672855 -0.0286622 0.0706793 -0.0176770 -2.1576866 26 C -2.0636130 -0.0423478 0.1114426 -0.0289620 -3.0672855 0.0286622 0.0706793 0.0176770 -2.1576866 27 C -2.0947921 0.0542289 -0.0808889 0.0284349 -2.8431184 -0.0227081 -0.0776751 0.0127070 -1.9871607 28 C -2.0947921 0.0542289 -0.0808889 0.0284349 -2.8431184 -0.0227081 -0.0776751 0.0127070 -1.9871607 29 C -2.0947921 -0.0542289 -0.0808889 -0.0284349 -2.8431184 0.0227081 -0.0776751 -0.0127070 -1.9871607 30 C -2.0947921 -0.0542289 -0.0808889 -0.0284349 -2.8431184 0.0227081 -0.0776751 -0.0127070 -1.9871607 31 C -2.0636130 -0.0423478 0.1114426 -0.0289620 -3.0672855 0.0286622 0.0706793 0.0176770 -2.1576866 32 C -2.0636130 0.0423478 0.1114426 0.0289620 -3.0672855 -0.0286622 0.0706793 -0.0176770 -2.1576866 33 Cl -0.7778823 0.0848873 0.0360710 0.1143637 -1.5700011 0.7172920 0.0351428 0.4259694 -1.5335627 34 Cl -1.2530452 0.4180653 -0.3226702 0.6450814 -1.6905762 0.2310904 -0.3814835 0.1436140 -0.9421033 35 Cl -1.6380068 -0.0131871 0.5199504 -0.0424058 -0.6399437 -0.1976518 0.6342165 -0.1994560 -1.8933676 36 Cl -1.3426858 0.0836944 -0.4364784 0.0621729 -0.5720237 -0.1369800 -0.3239065 -0.1170758 -2.2235847 37 Cl -1.3404355 0.2846968 -0.3106423 0.5476998 -1.5158230 0.3269748 -0.3583404 0.2422334 -0.9474596 38 Cl -1.3426858 -0.0836944 -0.4364784 -0.0621729 -0.5720237 0.1369800 -0.3239065 0.1170758 -2.2235847 39 Cl -0.7778823 0.0848873 0.0360710 0.1143637 -1.5700011 0.7172920 0.0351428 0.4259694 -1.5335627 40 Cl -1.3509269 0.4831559 0.2709633 0.6207294 -1.7931237 -0.3681483 0.2379506 -0.2070054 -0.8041873 41 Cl -1.4466275 0.2319440 0.2638484 0.4535654 -1.3473000 -0.3252686 0.2205450 -0.1602456 -0.8823827 42 Cl -0.8709124 -0.1472105 0.1515937 -0.1525453 -1.5035497 0.4374609 0.1482932 0.2302014 -1.3637620 43 Cl -0.8709124 0.1472105 0.1515937 0.1525453 -1.5035497 -0.4374609 0.1482932 -0.2302014 -1.3637620 44 Cl -1.5640680 -0.0517448 0.1389863 -0.0160102 -1.3037423 -0.0608574 -0.1161144 -0.0754821 -1.5588436 45 Cl -1.3426858 0.0836944 -0.4364784 0.0621729 -0.5720237 -0.1369800 -0.3239065 -0.1170758 -2.2235847 46 Cl -1.6380068 -0.0131871 0.5199504 -0.0424058 -0.6399437 -0.1976518 0.6342165 -0.1994560 -1.8933676 47 Cl -2.3616802 0.0145743 -0.2693224 0.1047491 -0.5458546 -0.0259477 -0.1693754 -0.0205149 -1.2463063 48 Cl -1.4466275 0.2319440 0.2638484 0.4535654 -1.3473000 -0.3252686 0.2205450 -0.1602456 -0.8823827 49 Cl -1.6380068 0.0131871 0.5199504 0.0424058 -0.6399437 0.1976518 0.6342165 0.1994560 -1.8933676 50 Cl -1.3509269 -0.4831559 0.2709633 -0.6207294 -1.7931237 0.3681483 0.2379506 0.2070054 -0.8041873 51 Cl -1.5640680 0.0517448 0.1389863 0.0160102 -1.3037423 0.0608574 -0.1161144 0.0754821 -1.5588436 52 Cl -1.2530452 -0.4180653 -0.3226702 -0.6450814 -1.6905762 -0.2310904 -0.3814835 -0.1436140 -0.9421033 53 Cl -1.3404355 -0.2846968 -0.3106423 -0.5476998 -1.5158230 -0.3269748 -0.3583404 -0.2422334 -0.9474596 54 Cl -1.3509269 0.4831559 0.2709633 0.6207294 -1.7931237 -0.3681483 0.2379506 -0.2070054 -0.8041873 55 Cl -0.8709124 0.1472105 0.1515937 0.1525453 -1.5035497 -0.4374609 0.1482932 -0.2302014 -1.3637620 56 Cl -2.3616802 -0.0145743 -0.2693224 -0.1047491 -0.5458546 0.0259477 -0.1693754 0.0205149 -1.2463063 57 Cl -1.5640680 -0.0517448 0.1389863 -0.0160102 -1.3037423 -0.0608574 -0.1161144 -0.0754821 -1.5588436 58 Cl -1.3404355 -0.2846968 -0.3106423 -0.5476998 -1.5158230 -0.3269748 -0.3583404 -0.2422334 -0.9474596 59 Cl -1.2530452 0.4180653 -0.3226702 0.6450814 -1.6905762 0.2310904 -0.3814835 0.1436140 -0.9421033 60 Cl -1.4466275 -0.2319440 0.2638484 -0.4535654 -1.3473000 0.3252686 0.2205450 0.1602456 -0.8823827 61 Cl -0.7778823 -0.0848873 0.0360710 -0.1143637 -1.5700011 -0.7172920 0.0351428 -0.4259694 -1.5335627 62 Cl -1.3404355 0.2846968 -0.3106423 0.5476998 -1.5158230 0.3269748 -0.3583404 0.2422334 -0.9474596 63 Cl -0.8709124 -0.1472105 0.1515937 -0.1525453 -1.5035497 0.4374609 0.1482932 0.2302014 -1.3637620 64 Cl -1.3426858 -0.0836944 -0.4364784 -0.0621729 -0.5720237 0.1369800 -0.3239065 0.1170758 -2.2235847 65 Cl -0.7778823 -0.0848873 0.0360710 -0.1143637 -1.5700011 -0.7172920 0.0351428 -0.4259694 -1.5335627 66 Cl -1.6380068 0.0131871 0.5199504 0.0424058 -0.6399437 0.1976518 0.6342165 0.1994560 -1.8933676 67 Cl -1.2530452 -0.4180653 -0.3226702 -0.6450814 -1.6905762 -0.2310904 -0.3814835 -0.1436140 -0.9421033 68 Cl -2.3616802 0.0145743 -0.2693224 0.1047491 -0.5458546 -0.0259477 -0.1693754 -0.0205149 -1.2463063 69 Cl -1.5640680 0.0517448 0.1389863 0.0160102 -1.3037423 0.0608574 -0.1161144 0.0754821 -1.5588436 70 Cl -1.4466275 -0.2319440 0.2638484 -0.4535654 -1.3473000 0.3252686 0.2205450 0.1602456 -0.8823827 71 Cl -2.3616802 -0.0145743 -0.2693224 -0.1047491 -0.5458546 0.0259477 -0.1693754 0.0205149 -1.2463063 72 Cl -1.3509269 -0.4831559 0.2709633 -0.6207294 -1.7931237 0.3681483 0.2379506 0.2070054 -0.8041873 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 11880 Number of blocks in projector: 11880 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: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 72 (2) Compute compressed projector. (2) Use standard solver. (2) 36 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 216 eigenvectors found. (2) Block: 500 / 592 (2) 228 eigenvectors found. (2) Block: 592 / 592 (2) 80 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 558 eigenvectors found. (1) Complementary block size: 169 (1) Compute compressed projector. (1) Use standard solver. (1) 133 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 72 (2) Compute compressed projector. (2) Use standard solver. (2) 36 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 216 eigenvectors found. (2) Block: 500 / 592 (2) 228 eigenvectors found. (2) Block: 592 / 592 (2) 80 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 558 eigenvectors found. (1) Complementary block size: 169 (1) Compute compressed projector. (1) Use standard solver. (1) 133 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 215 eigenvectors found. (2) Complementary block size: 70 (2) Compute compressed projector. (2) Use standard solver. (2) 35 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 2000 / 2592 (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: 2592 / 2592 (2) Block: 250 / 592 (2) 233 eigenvectors found. (2) Block: 500 / 592 (2) 237 eigenvectors found. (2) Block: 592 / 592 (2) 85 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 575 eigenvectors found. (1) Complementary block size: 137 (1) Compute compressed projector. (1) Use standard solver. (1) 102 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1368 / 1368 (1) 350 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1368 / 1368 (1) 350 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1368 / 1368 (1) 350 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. Tree of FC basis block matrices: - (11880, 11719), data: False |-- (1368, 1350), data: False |-- (1368, 33), data: (1368, 51) @ (51, 33) |-- (368, 350), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 238), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1368, 1350), data: False |-- (1368, 33), data: (1368, 51) @ (51, 33) |-- (368, 350), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 238), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1368, 1350), data: False |-- (1368, 33), data: (1368, 51) @ (51, 33) |-- (368, 350), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 238), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (2592, 2557), data: False |-- (2592, 102), data: (2592, 137) @ (137, 102) |-- (592, 575), data: False |-- (592, 20), data: (592, 37) @ (37, 20) |-- (92, 85), 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, 471), data: False |-- (500, 25), data: (500, 54) @ (54, 25) |-- (250, 225), data: True |-- (250, 221), data: True |-- (500, 467), data: False |-- (500, 31), data: (500, 64) @ (64, 31) |-- (250, 219), data: True |-- (250, 217), data: True |-- (500, 465), data: False |-- (500, 35), data: (500, 70) @ (70, 35) |-- (250, 215), data: True |-- (250, 215), data: True |-- (2592, 2556), data: False |-- (2592, 133), data: (2592, 169) @ (169, 133) |-- (592, 558), data: False |-- (592, 34), data: (592, 68) @ (68, 34) |-- (92, 80), data: True |-- (250, 228), data: True |-- (250, 216), data: True |-- (500, 468), data: False |-- (500, 20), data: (500, 52) @ (52, 20) |-- (250, 223), data: True |-- (250, 225), data: True |-- (500, 465), data: False |-- (500, 29), data: (500, 64) @ (64, 29) |-- (250, 221), data: True |-- (250, 215), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 224), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 36), data: (500, 72) @ (72, 36) |-- (250, 214), data: True |-- (250, 214), data: True |-- (2592, 2556), data: False |-- (2592, 133), data: (2592, 169) @ (169, 133) |-- (592, 558), data: False |-- (592, 34), data: (592, 68) @ (68, 34) |-- (92, 80), data: True |-- (250, 228), data: True |-- (250, 216), data: True |-- (500, 468), data: False |-- (500, 20), data: (500, 52) @ (52, 20) |-- (250, 223), data: True |-- (250, 225), data: True |-- (500, 465), data: False |-- (500, 29), data: (500, 64) @ (64, 29) |-- (250, 221), data: True |-- (250, 215), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 224), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 36), data: (500, 72) @ (72, 36) |-- (250, 214), data: True |-- (250, 214), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 2160 - Time: 4.240 Solver_block: 200 / 2160 - Time: 3.676 Solver_block: 300 / 2160 - Time: 3.689 Solver_block: 400 / 2160 - Time: 3.698 Solver_block: 500 / 2160 - Time: 3.702 Solver_block: 600 / 2160 - Time: 3.712 Solver_block: 700 / 2160 - Time: 3.706 Solver_block: 800 / 2160 - Time: 3.698 Solver_block: 900 / 2160 - Time: 3.700 Solver_block: 1000 / 2160 - Time: 3.686 Solver_block: 1100 / 2160 - Time: 3.701 Solver_block: 1200 / 2160 - Time: 3.696 Solver_block: 1300 / 2160 - Time: 3.687 Solver_block: 1400 / 2160 - Time: 3.702 Solver_block: 1500 / 2160 - Time: 3.705 Solver_block: 1600 / 2160 - Time: 3.698 Solver_block: 1700 / 2160 - Time: 3.698 Solver_block: 1800 / 2160 - Time: 3.691 Solver_block: 1900 / 2160 - Time: 3.688 Solver_block: 2000 / 2160 - Time: 3.670 Solver_block: 2100 / 2160 - Time: 3.698 Solver_block: 2160 / 2160 - Time: 2.364 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 83.075 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 11880 Number of blocks in projector: 11880 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: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 72 (2) Compute compressed projector. (2) Use standard solver. (2) 36 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 216 eigenvectors found. (2) Block: 500 / 592 (2) 228 eigenvectors found. (2) Block: 592 / 592 (2) 80 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 558 eigenvectors found. (1) Complementary block size: 169 (1) Compute compressed projector. (1) Use standard solver. (1) 133 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 72 (2) Compute compressed projector. (2) Use standard solver. (2) 36 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 216 eigenvectors found. (2) Block: 500 / 592 (2) 228 eigenvectors found. (2) Block: 592 / 592 (2) 80 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 558 eigenvectors found. (1) Complementary block size: 169 (1) Compute compressed projector. (1) Use standard solver. (1) 133 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 215 eigenvectors found. (2) Complementary block size: 70 (2) Compute compressed projector. (2) Use standard solver. (2) 35 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 219 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 2000 / 2592 (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: 2592 / 2592 (2) Block: 250 / 592 (2) 233 eigenvectors found. (2) Block: 500 / 592 (2) 237 eigenvectors found. (2) Block: 592 / 592 (2) 85 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 575 eigenvectors found. (1) Complementary block size: 137 (1) Compute compressed projector. (1) Use standard solver. (1) 102 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1368 / 1368 (1) 350 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1368 / 1368 (1) 350 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1368 / 1368 (1) 350 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. Tree of FC basis block matrices: - (11880, 11719), data: False |-- (1368, 1350), data: False |-- (1368, 33), data: (1368, 51) @ (51, 33) |-- (368, 350), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 238), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1368, 1350), data: False |-- (1368, 33), data: (1368, 51) @ (51, 33) |-- (368, 350), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 238), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1368, 1350), data: False |-- (1368, 33), data: (1368, 51) @ (51, 33) |-- (368, 350), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 238), data: True |-- (250, 235), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (2592, 2557), data: False |-- (2592, 102), data: (2592, 137) @ (137, 102) |-- (592, 575), data: False |-- (592, 20), data: (592, 37) @ (37, 20) |-- (92, 85), 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, 471), data: False |-- (500, 25), data: (500, 54) @ (54, 25) |-- (250, 225), data: True |-- (250, 221), data: True |-- (500, 467), data: False |-- (500, 31), data: (500, 64) @ (64, 31) |-- (250, 219), data: True |-- (250, 217), data: True |-- (500, 465), data: False |-- (500, 35), data: (500, 70) @ (70, 35) |-- (250, 215), data: True |-- (250, 215), data: True |-- (2592, 2556), data: False |-- (2592, 133), data: (2592, 169) @ (169, 133) |-- (592, 558), data: False |-- (592, 34), data: (592, 68) @ (68, 34) |-- (92, 80), data: True |-- (250, 228), data: True |-- (250, 216), data: True |-- (500, 468), data: False |-- (500, 20), data: (500, 52) @ (52, 20) |-- (250, 223), data: True |-- (250, 225), data: True |-- (500, 465), data: False |-- (500, 29), data: (500, 64) @ (64, 29) |-- (250, 221), data: True |-- (250, 215), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 224), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 36), data: (500, 72) @ (72, 36) |-- (250, 214), data: True |-- (250, 214), data: True |-- (2592, 2556), data: False |-- (2592, 133), data: (2592, 169) @ (169, 133) |-- (592, 558), data: False |-- (592, 34), data: (592, 68) @ (68, 34) |-- (92, 80), data: True |-- (250, 228), data: True |-- (250, 216), data: True |-- (500, 468), data: False |-- (500, 20), data: (500, 52) @ (52, 20) |-- (250, 223), data: True |-- (250, 225), data: True |-- (500, 465), data: False |-- (500, 29), data: (500, 64) @ (64, 29) |-- (250, 221), data: True |-- (250, 215), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 224), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 36), data: (500, 72) @ (72, 36) |-- (250, 214), data: True |-- (250, 214), 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 19:23:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:23:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.464999540002813 0.000000000000000 0.000000000000000 b 0.000000000000000 14.989312779999997 0.000000000000000 c -8.368000171816906 0.000000000000000 14.707244620938649 Atomic positions (fractional): 1 K 0.01521765857829 0.55121316732545 0.26336459968828 39.098 2 K 0.01521765857829 0.94878683267455 0.76336459968828 39.098 3 K 0.98478234142171 0.44878683267455 0.73663540031172 39.098 4 K 0.98478234142171 0.05121316732545 0.23663540031172 39.098 5 La 0.38150174815286 0.75602646361615 0.73147214298492 138.905 6 La 0.33455125047251 0.53247883994349 0.08454819449501 138.905 7 La 0.66544874952749 0.03247883994349 0.41545180550499 138.905 8 La 0.03429970221841 0.73423668826878 0.95808773581648 138.905 9 La 0.66544874952749 0.46752116005651 0.91545180550499 138.905 10 La 0.61849825184714 0.25602646361615 0.76852785701508 138.905 11 La 0.67351682673423 0.44267701353680 0.42233271019688 138.905 12 La 0.67351682673423 0.05732298646320 0.92233271019688 138.905 13 La 0.58491558696615 0.74000290953260 0.05877966749083 138.905 14 La 0.96570029778159 0.26576331173122 0.04191226418352 138.905 15 La 0.41508441303385 0.25999709046740 0.94122033250917 138.905 16 La 0.96570029778159 0.23423668826878 0.54191226418352 138.905 17 La 0.58491558696615 0.75999709046740 0.55877966749083 138.905 18 La 0.03429970221841 0.76576331173122 0.45808773581648 138.905 19 La 0.32648317326577 0.55732298646320 0.57766728980312 138.905 20 La 0.41508441303385 0.24000290953260 0.44122033250917 138.905 21 La 0.38150174815286 0.74397353638385 0.23147214298492 138.905 22 La 0.33455125047251 0.96752116005651 0.58454819449501 138.905 23 La 0.32648317326577 0.94267701353680 0.07766728980312 138.905 24 La 0.61849825184714 0.24397353638385 0.26852785701508 138.905 25 C 0.33128652869353 0.71241623500352 0.58185414197897 12.011 26 C 0.66871347130647 0.21241623500352 0.91814585802103 12.011 27 C 0.33459560725167 0.81068582490340 0.58187126729931 12.011 28 C 0.66540439274833 0.18931417509660 0.41812873270069 12.011 29 C 0.66540439274833 0.31068582490340 0.91812873270069 12.011 30 C 0.33459560725167 0.68931417509660 0.08187126729931 12.011 31 C 0.33128652869353 0.78758376499648 0.08185414197897 12.011 32 C 0.66871347130647 0.28758376499648 0.41814585802103 12.011 33 Cl 0.38873992957201 0.55587071387618 0.26636754380433 35.453 34 Cl 0.96251138342767 0.91923151104673 0.93234782012748 35.453 35 Cl 0.74097784104817 0.27489484932635 0.62741354330611 35.453 36 Cl 0.24129079470243 0.26306465733444 0.74349306930155 35.453 37 Cl 0.99374201903418 0.95102845804782 0.41247004455479 35.453 38 Cl 0.75870920529757 0.76306465733444 0.75650693069845 35.453 39 Cl 0.61126007042799 0.44412928612382 0.73363245619567 35.453 40 Cl 0.66209473083894 0.57085722380919 0.56669669653588 35.453 41 Cl 0.66111918174999 0.55370426718904 0.08104465993135 35.453 42 Cl 0.30185535732803 0.57194476964458 0.73794527951398 35.453 43 Cl 0.30185535732803 0.92805523035542 0.23794527951398 35.453 44 Cl 0.34305700776223 0.18252209986430 0.58862432300997 35.453 45 Cl 0.75870920529757 0.73693534266556 0.25650693069845 35.453 46 Cl 0.25902215895183 0.72510515067365 0.37258645669389 35.453 47 Cl 0.98753115568873 0.77071903766967 0.62259068124243 35.453 48 Cl 0.33888081825001 0.44629573281096 0.91895534006865 35.453 49 Cl 0.74097784104817 0.22510515067365 0.12741354330611 35.453 50 Cl 0.33790526916106 0.07085722380919 0.93330330346412 35.453 51 Cl 0.65694299223777 0.68252209986430 0.91137567699003 35.453 52 Cl 0.03748861657233 0.41923151104673 0.56765217987252 35.453 53 Cl 0.00625798096582 0.45102845804782 0.08752995544521 35.453 54 Cl 0.33790526916106 0.42914277619081 0.43330330346411 35.453 55 Cl 0.69814464267197 0.07194476964458 0.76205472048602 35.453 56 Cl 0.98753115568873 0.72928096233033 0.12259068124243 35.453 57 Cl 0.65694299223777 0.81747790013570 0.41137567699003 35.453 58 Cl 0.99374201903418 0.54897154195218 0.91247004455479 35.453 59 Cl 0.03748861657233 0.08076848895327 0.06765217987252 35.453 60 Cl 0.33888081825001 0.05370426718904 0.41895534006865 35.453 61 Cl 0.38873992957201 0.94412928612382 0.76636754380433 35.453 62 Cl 0.00625798096582 0.04897154195218 0.58752995544521 35.453 63 Cl 0.69814464267197 0.42805523035542 0.26205472048602 35.453 64 Cl 0.24129079470243 0.23693534266556 0.24349306930155 35.453 65 Cl 0.61126007042799 0.05587071387618 0.23363245619567 35.453 66 Cl 0.25902215895183 0.77489484932635 0.87258645669389 35.453 67 Cl 0.96251138342767 0.58076848895327 0.43234782012748 35.453 68 Cl 0.01246884431127 0.22928096233033 0.37740931875757 35.453 69 Cl 0.34305700776223 0.31747790013570 0.08862432300997 35.453 70 Cl 0.66111918174999 0.94629573281096 0.58104465993135 35.453 71 Cl 0.01246884431127 0.27071903766967 0.87740931875757 35.453 72 Cl 0.66209473083894 0.92914277619081 0.06669669653589 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.929999080005626 0.000000000000000 0.000000000000000 b 0.000000000000000 14.989312779999997 0.000000000000000 c -8.368000171816906 0.000000000000000 14.707244620938649 Atomic positions (fractional): 1 K 0.00760882928914 0.55121316732545 0.26336459968828 39.098 > 1 2 K 0.50760882928914 0.55121316732545 0.26336459968828 39.098 > 1 3 K 0.00760882928914 0.94878683267455 0.76336459968828 39.098 > 3 4 K 0.50760882928914 0.94878683267455 0.76336459968828 39.098 > 3 5 K 0.49239117071086 0.44878683267455 0.73663540031172 39.098 > 5 6 K 0.99239117071086 0.44878683267455 0.73663540031172 39.098 > 5 7 K 0.49239117071086 0.05121316732545 0.23663540031172 39.098 > 7 8 K 0.99239117071086 0.05121316732545 0.23663540031172 39.098 > 7 9 La 0.19075087407643 0.75602646361615 0.73147214298492 138.905 > 9 10 La 0.69075087407643 0.75602646361615 0.73147214298492 138.905 > 9 11 La 0.16727562523626 0.53247883994349 0.08454819449501 138.905 > 11 12 La 0.66727562523626 0.53247883994349 0.08454819449501 138.905 > 11 13 La 0.33272437476374 0.03247883994349 0.41545180550499 138.905 > 13 14 La 0.83272437476374 0.03247883994349 0.41545180550499 138.905 > 13 15 La 0.01714985110921 0.73423668826878 0.95808773581648 138.905 > 15 16 La 0.51714985110921 0.73423668826878 0.95808773581648 138.905 > 15 17 La 0.33272437476374 0.46752116005651 0.91545180550499 138.905 > 17 18 La 0.83272437476374 0.46752116005651 0.91545180550499 138.905 > 17 19 La 0.30924912592357 0.25602646361615 0.76852785701508 138.905 > 19 20 La 0.80924912592357 0.25602646361615 0.76852785701508 138.905 > 19 21 La 0.33675841336712 0.44267701353680 0.42233271019688 138.905 > 21 22 La 0.83675841336712 0.44267701353680 0.42233271019688 138.905 > 21 23 La 0.33675841336712 0.05732298646320 0.92233271019688 138.905 > 23 24 La 0.83675841336712 0.05732298646320 0.92233271019688 138.905 > 23 25 La 0.29245779348308 0.74000290953260 0.05877966749083 138.905 > 25 26 La 0.79245779348308 0.74000290953260 0.05877966749083 138.905 > 25 27 La 0.48285014889079 0.26576331173122 0.04191226418352 138.905 > 27 28 La 0.98285014889079 0.26576331173122 0.04191226418352 138.905 > 27 29 La 0.20754220651692 0.25999709046740 0.94122033250917 138.905 > 29 30 La 0.70754220651692 0.25999709046740 0.94122033250917 138.905 > 29 31 La 0.48285014889079 0.23423668826878 0.54191226418352 138.905 > 31 32 La 0.98285014889079 0.23423668826878 0.54191226418352 138.905 > 31 33 La 0.29245779348308 0.75999709046740 0.55877966749083 138.905 > 33 34 La 0.79245779348308 0.75999709046740 0.55877966749083 138.905 > 33 35 La 0.01714985110921 0.76576331173122 0.45808773581648 138.905 > 35 36 La 0.51714985110921 0.76576331173122 0.45808773581648 138.905 > 35 37 La 0.16324158663288 0.55732298646320 0.57766728980312 138.905 > 37 38 La 0.66324158663288 0.55732298646320 0.57766728980312 138.905 > 37 39 La 0.20754220651692 0.24000290953260 0.44122033250917 138.905 > 39 40 La 0.70754220651692 0.24000290953260 0.44122033250917 138.905 > 39 41 La 0.19075087407643 0.74397353638385 0.23147214298492 138.905 > 41 42 La 0.69075087407643 0.74397353638385 0.23147214298492 138.905 > 41 43 La 0.16727562523626 0.96752116005651 0.58454819449501 138.905 > 43 44 La 0.66727562523626 0.96752116005651 0.58454819449501 138.905 > 43 45 La 0.16324158663288 0.94267701353680 0.07766728980312 138.905 > 45 46 La 0.66324158663288 0.94267701353680 0.07766728980312 138.905 > 45 47 La 0.30924912592357 0.24397353638385 0.26852785701508 138.905 > 47 48 La 0.80924912592357 0.24397353638385 0.26852785701508 138.905 > 47 49 C 0.16564326434676 0.71241623500352 0.58185414197897 12.011 > 49 50 C 0.66564326434676 0.71241623500352 0.58185414197897 12.011 > 49 51 C 0.33435673565324 0.21241623500352 0.91814585802103 12.011 > 51 52 C 0.83435673565324 0.21241623500352 0.91814585802103 12.011 > 51 53 C 0.16729780362583 0.81068582490340 0.58187126729931 12.011 > 53 54 C 0.66729780362583 0.81068582490340 0.58187126729931 12.011 > 53 55 C 0.33270219637417 0.18931417509660 0.41812873270069 12.011 > 55 56 C 0.83270219637417 0.18931417509660 0.41812873270069 12.011 > 55 57 C 0.33270219637417 0.31068582490340 0.91812873270069 12.011 > 57 58 C 0.83270219637417 0.31068582490340 0.91812873270069 12.011 > 57 59 C 0.16729780362583 0.68931417509660 0.08187126729931 12.011 > 59 60 C 0.66729780362583 0.68931417509660 0.08187126729931 12.011 > 59 61 C 0.16564326434676 0.78758376499648 0.08185414197897 12.011 > 61 62 C 0.66564326434676 0.78758376499648 0.08185414197897 12.011 > 61 63 C 0.33435673565324 0.28758376499648 0.41814585802103 12.011 > 63 64 C 0.83435673565324 0.28758376499648 0.41814585802103 12.011 > 63 65 Cl 0.19436996478600 0.55587071387618 0.26636754380433 35.453 > 65 66 Cl 0.69436996478600 0.55587071387618 0.26636754380433 35.453 > 65 67 Cl 0.48125569171384 0.91923151104673 0.93234782012748 35.453 > 67 68 Cl 0.98125569171384 0.91923151104673 0.93234782012748 35.453 > 67 69 Cl 0.37048892052409 0.27489484932635 0.62741354330611 35.453 > 69 70 Cl 0.87048892052409 0.27489484932635 0.62741354330611 35.453 > 69 71 Cl 0.12064539735122 0.26306465733444 0.74349306930155 35.453 > 71 72 Cl 0.62064539735122 0.26306465733444 0.74349306930155 35.453 > 71 73 Cl 0.49687100951709 0.95102845804782 0.41247004455479 35.453 > 73 74 Cl 0.99687100951709 0.95102845804782 0.41247004455479 35.453 > 73 75 Cl 0.37935460264878 0.76306465733444 0.75650693069845 35.453 > 75 76 Cl 0.87935460264878 0.76306465733444 0.75650693069845 35.453 > 75 77 Cl 0.30563003521400 0.44412928612382 0.73363245619567 35.453 > 77 78 Cl 0.80563003521400 0.44412928612382 0.73363245619567 35.453 > 77 79 Cl 0.33104736541947 0.57085722380919 0.56669669653588 35.453 > 79 80 Cl 0.83104736541947 0.57085722380919 0.56669669653588 35.453 > 79 81 Cl 0.33055959087499 0.55370426718904 0.08104465993135 35.453 > 81 82 Cl 0.83055959087499 0.55370426718904 0.08104465993135 35.453 > 81 83 Cl 0.15092767866401 0.57194476964458 0.73794527951398 35.453 > 83 84 Cl 0.65092767866401 0.57194476964458 0.73794527951398 35.453 > 83 85 Cl 0.15092767866401 0.92805523035542 0.23794527951398 35.453 > 85 86 Cl 0.65092767866401 0.92805523035542 0.23794527951398 35.453 > 85 87 Cl 0.17152850388112 0.18252209986430 0.58862432300997 35.453 > 87 88 Cl 0.67152850388111 0.18252209986430 0.58862432300997 35.453 > 87 89 Cl 0.37935460264878 0.73693534266556 0.25650693069845 35.453 > 89 90 Cl 0.87935460264878 0.73693534266556 0.25650693069845 35.453 > 89 91 Cl 0.12951107947591 0.72510515067365 0.37258645669389 35.453 > 91 92 Cl 0.62951107947591 0.72510515067365 0.37258645669389 35.453 > 91 93 Cl 0.49376557784436 0.77071903766967 0.62259068124243 35.453 > 93 94 Cl 0.99376557784436 0.77071903766967 0.62259068124243 35.453 > 93 95 Cl 0.16944040912501 0.44629573281096 0.91895534006865 35.453 > 95 96 Cl 0.66944040912501 0.44629573281096 0.91895534006865 35.453 > 95 97 Cl 0.37048892052409 0.22510515067365 0.12741354330611 35.453 > 97 98 Cl 0.87048892052409 0.22510515067365 0.12741354330611 35.453 > 97 99 Cl 0.16895263458053 0.07085722380919 0.93330330346412 35.453 > 99 100 Cl 0.66895263458053 0.07085722380919 0.93330330346412 35.453 > 99 101 Cl 0.32847149611888 0.68252209986430 0.91137567699003 35.453 > 101 102 Cl 0.82847149611889 0.68252209986430 0.91137567699003 35.453 > 101 103 Cl 0.01874430828616 0.41923151104673 0.56765217987252 35.453 > 103 104 Cl 0.51874430828616 0.41923151104673 0.56765217987252 35.453 > 103 105 Cl 0.00312899048291 0.45102845804782 0.08752995544521 35.453 > 105 106 Cl 0.50312899048291 0.45102845804782 0.08752995544521 35.453 > 105 107 Cl 0.16895263458053 0.42914277619081 0.43330330346411 35.453 > 107 108 Cl 0.66895263458053 0.42914277619081 0.43330330346411 35.453 > 107 109 Cl 0.34907232133599 0.07194476964458 0.76205472048602 35.453 > 109 110 Cl 0.84907232133599 0.07194476964458 0.76205472048602 35.453 > 109 111 Cl 0.49376557784436 0.72928096233033 0.12259068124243 35.453 > 111 112 Cl 0.99376557784436 0.72928096233033 0.12259068124243 35.453 > 111 113 Cl 0.32847149611888 0.81747790013570 0.41137567699003 35.453 > 113 114 Cl 0.82847149611889 0.81747790013570 0.41137567699003 35.453 > 113 115 Cl 0.49687100951709 0.54897154195218 0.91247004455479 35.453 > 115 116 Cl 0.99687100951709 0.54897154195218 0.91247004455479 35.453 > 115 117 Cl 0.01874430828616 0.08076848895327 0.06765217987252 35.453 > 117 118 Cl 0.51874430828616 0.08076848895327 0.06765217987252 35.453 > 117 119 Cl 0.16944040912501 0.05370426718904 0.41895534006865 35.453 > 119 120 Cl 0.66944040912501 0.05370426718904 0.41895534006865 35.453 > 119 121 Cl 0.19436996478600 0.94412928612382 0.76636754380433 35.453 > 121 122 Cl 0.69436996478600 0.94412928612382 0.76636754380433 35.453 > 121 123 Cl 0.00312899048291 0.04897154195218 0.58752995544521 35.453 > 123 124 Cl 0.50312899048291 0.04897154195218 0.58752995544521 35.453 > 123 125 Cl 0.34907232133599 0.42805523035542 0.26205472048602 35.453 > 125 126 Cl 0.84907232133599 0.42805523035542 0.26205472048602 35.453 > 125 127 Cl 0.12064539735122 0.23693534266556 0.24349306930155 35.453 > 127 128 Cl 0.62064539735122 0.23693534266556 0.24349306930155 35.453 > 127 129 Cl 0.30563003521400 0.05587071387618 0.23363245619567 35.453 > 129 130 Cl 0.80563003521400 0.05587071387618 0.23363245619567 35.453 > 129 131 Cl 0.12951107947591 0.77489484932635 0.87258645669389 35.453 > 131 132 Cl 0.62951107947591 0.77489484932635 0.87258645669389 35.453 > 131 133 Cl 0.48125569171384 0.58076848895327 0.43234782012748 35.453 > 133 134 Cl 0.98125569171384 0.58076848895327 0.43234782012748 35.453 > 133 135 Cl 0.00623442215564 0.22928096233033 0.37740931875757 35.453 > 135 136 Cl 0.50623442215564 0.22928096233033 0.37740931875757 35.453 > 135 137 Cl 0.17152850388112 0.31747790013570 0.08862432300997 35.453 > 137 138 Cl 0.67152850388111 0.31747790013570 0.08862432300997 35.453 > 137 139 Cl 0.33055959087499 0.94629573281096 0.58104465993135 35.453 > 139 140 Cl 0.83055959087499 0.94629573281096 0.58104465993135 35.453 > 139 141 Cl 0.00623442215564 0.27071903766967 0.87740931875757 35.453 > 141 142 Cl 0.50623442215564 0.27071903766967 0.87740931875757 35.453 > 141 143 Cl 0.33104736541947 0.92914277619081 0.06669669653589 35.453 > 143 144 Cl 0.83104736541947 0.92914277619081 0.06669669653589 35.453 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2157381 0.0000000 -0.0111756 0.0000000 4.9353209 0.0000000 -0.0113380 0.0000000 4.1937476 -------------------------- Born effective charges -------------------------- 1 K 1.3891063 0.0137067 0.1055803 0.0244642 1.2181771 0.0211277 -0.1117477 0.0144572 1.3474190 2 K 1.3891063 -0.0137067 0.1055803 -0.0244642 1.2181771 -0.0211277 -0.1117477 -0.0144572 1.3474190 3 K 1.3891063 0.0137067 0.1055803 0.0244642 1.2181771 0.0211277 -0.1117477 0.0144572 1.3474190 4 K 1.3891063 -0.0137067 0.1055803 -0.0244642 1.2181771 -0.0211277 -0.1117477 -0.0144572 1.3474190 5 La 3.0011447 -0.0456614 -0.4519991 -0.0413359 2.4524302 -0.3705880 -0.3981628 -0.2094560 4.1611135 6 La 2.9402123 0.0634861 -0.1268571 0.1167639 4.8168065 0.0724778 0.1290345 0.1172335 2.6590707 7 La 2.9402123 -0.0634861 -0.1268571 -0.1167639 4.8168065 -0.0724778 0.1290345 -0.1172335 2.6590707 8 La 3.5658382 0.2802969 0.8953882 0.3365496 2.5514581 -0.0816113 0.7303959 -0.1576152 3.6257877 9 La 2.9402123 0.0634861 -0.1268571 0.1167639 4.8168065 0.0724778 0.1290345 0.1172335 2.6590707 10 La 3.0011447 0.0456614 -0.4519991 0.0413359 2.4524302 0.3705880 -0.3981628 0.2094560 4.1611135 11 La 2.7489567 -0.0231046 -0.1857179 -0.0477762 4.9278117 -0.0049121 0.0474624 -0.0948852 2.8104695 12 La 2.7489567 0.0231046 -0.1857179 0.0477762 4.9278117 0.0049121 0.0474624 0.0948852 2.8104695 13 La 4.4594175 -0.2324296 -0.3092478 -0.2244150 2.4256583 0.0762177 -0.3169143 -0.0034608 2.9365466 14 La 3.5658382 0.2802969 0.8953882 0.3365496 2.5514581 -0.0816113 0.7303959 -0.1576152 3.6257877 15 La 4.4594175 -0.2324296 -0.3092478 -0.2244150 2.4256583 0.0762177 -0.3169143 -0.0034608 2.9365466 16 La 3.5658382 -0.2802969 0.8953882 -0.3365496 2.5514581 0.0816113 0.7303959 0.1576152 3.6257877 17 La 4.4594175 0.2324296 -0.3092478 0.2244150 2.4256583 -0.0762177 -0.3169143 0.0034608 2.9365466 18 La 3.5658382 -0.2802969 0.8953882 -0.3365496 2.5514581 0.0816113 0.7303959 0.1576152 3.6257877 19 La 2.7489567 -0.0231046 -0.1857179 -0.0477762 4.9278117 -0.0049121 0.0474624 -0.0948852 2.8104695 20 La 4.4594175 0.2324296 -0.3092478 0.2244150 2.4256583 -0.0762177 -0.3169143 0.0034608 2.9365466 21 La 3.0011447 0.0456614 -0.4519991 0.0413359 2.4524302 0.3705880 -0.3981628 0.2094560 4.1611135 22 La 2.9402123 -0.0634861 -0.1268571 -0.1167639 4.8168065 -0.0724778 0.1290345 -0.1172335 2.6590707 23 La 2.7489567 0.0231046 -0.1857179 0.0477762 4.9278117 0.0049121 0.0474624 0.0948852 2.8104695 24 La 3.0011447 -0.0456614 -0.4519991 -0.0413359 2.4524302 -0.3705880 -0.3981628 -0.2094560 4.1611135 25 C -2.0636130 0.0423478 0.1114426 0.0289620 -3.0672855 -0.0286622 0.0706793 -0.0176770 -2.1576866 26 C -2.0636130 -0.0423478 0.1114426 -0.0289620 -3.0672855 0.0286622 0.0706793 0.0176770 -2.1576866 27 C -2.0947921 0.0542289 -0.0808889 0.0284349 -2.8431184 -0.0227081 -0.0776751 0.0127070 -1.9871607 28 C -2.0947921 0.0542289 -0.0808889 0.0284349 -2.8431184 -0.0227081 -0.0776751 0.0127070 -1.9871607 29 C -2.0947921 -0.0542289 -0.0808889 -0.0284349 -2.8431184 0.0227081 -0.0776751 -0.0127070 -1.9871607 30 C -2.0947921 -0.0542289 -0.0808889 -0.0284349 -2.8431184 0.0227081 -0.0776751 -0.0127070 -1.9871607 31 C -2.0636130 -0.0423478 0.1114426 -0.0289620 -3.0672855 0.0286622 0.0706793 0.0176770 -2.1576866 32 C -2.0636130 0.0423478 0.1114426 0.0289620 -3.0672855 -0.0286622 0.0706793 -0.0176770 -2.1576866 33 Cl -0.7778823 0.0848873 0.0360710 0.1143637 -1.5700011 0.7172920 0.0351428 0.4259694 -1.5335627 34 Cl -1.2530452 0.4180653 -0.3226702 0.6450814 -1.6905762 0.2310904 -0.3814835 0.1436140 -0.9421033 35 Cl -1.6380068 -0.0131871 0.5199504 -0.0424058 -0.6399437 -0.1976518 0.6342165 -0.1994560 -1.8933676 36 Cl -1.3426858 0.0836944 -0.4364784 0.0621729 -0.5720237 -0.1369800 -0.3239065 -0.1170758 -2.2235847 37 Cl -1.3404355 0.2846968 -0.3106423 0.5476998 -1.5158230 0.3269748 -0.3583404 0.2422334 -0.9474596 38 Cl -1.3426858 -0.0836944 -0.4364784 -0.0621729 -0.5720237 0.1369800 -0.3239065 0.1170758 -2.2235847 39 Cl -0.7778823 0.0848873 0.0360710 0.1143637 -1.5700011 0.7172920 0.0351428 0.4259694 -1.5335627 40 Cl -1.3509269 0.4831559 0.2709633 0.6207294 -1.7931237 -0.3681483 0.2379506 -0.2070054 -0.8041873 41 Cl -1.4466275 0.2319440 0.2638484 0.4535654 -1.3473000 -0.3252686 0.2205450 -0.1602456 -0.8823827 42 Cl -0.8709124 -0.1472105 0.1515937 -0.1525453 -1.5035497 0.4374609 0.1482932 0.2302014 -1.3637620 43 Cl -0.8709124 0.1472105 0.1515937 0.1525453 -1.5035497 -0.4374609 0.1482932 -0.2302014 -1.3637620 44 Cl -1.5640680 -0.0517448 0.1389863 -0.0160102 -1.3037423 -0.0608574 -0.1161144 -0.0754821 -1.5588436 45 Cl -1.3426858 0.0836944 -0.4364784 0.0621729 -0.5720237 -0.1369800 -0.3239065 -0.1170758 -2.2235847 46 Cl -1.6380068 -0.0131871 0.5199504 -0.0424058 -0.6399437 -0.1976518 0.6342165 -0.1994560 -1.8933676 47 Cl -2.3616802 0.0145743 -0.2693224 0.1047491 -0.5458546 -0.0259477 -0.1693754 -0.0205149 -1.2463063 48 Cl -1.4466275 0.2319440 0.2638484 0.4535654 -1.3473000 -0.3252686 0.2205450 -0.1602456 -0.8823827 49 Cl -1.6380068 0.0131871 0.5199504 0.0424058 -0.6399437 0.1976518 0.6342165 0.1994560 -1.8933676 50 Cl -1.3509269 -0.4831559 0.2709633 -0.6207294 -1.7931237 0.3681483 0.2379506 0.2070054 -0.8041873 51 Cl -1.5640680 0.0517448 0.1389863 0.0160102 -1.3037423 0.0608574 -0.1161144 0.0754821 -1.5588436 52 Cl -1.2530452 -0.4180653 -0.3226702 -0.6450814 -1.6905762 -0.2310904 -0.3814835 -0.1436140 -0.9421033 53 Cl -1.3404355 -0.2846968 -0.3106423 -0.5476998 -1.5158230 -0.3269748 -0.3583404 -0.2422334 -0.9474596 54 Cl -1.3509269 0.4831559 0.2709633 0.6207294 -1.7931237 -0.3681483 0.2379506 -0.2070054 -0.8041873 55 Cl -0.8709124 0.1472105 0.1515937 0.1525453 -1.5035497 -0.4374609 0.1482932 -0.2302014 -1.3637620 56 Cl -2.3616802 -0.0145743 -0.2693224 -0.1047491 -0.5458546 0.0259477 -0.1693754 0.0205149 -1.2463063 57 Cl -1.5640680 -0.0517448 0.1389863 -0.0160102 -1.3037423 -0.0608574 -0.1161144 -0.0754821 -1.5588436 58 Cl -1.3404355 -0.2846968 -0.3106423 -0.5476998 -1.5158230 -0.3269748 -0.3583404 -0.2422334 -0.9474596 59 Cl -1.2530452 0.4180653 -0.3226702 0.6450814 -1.6905762 0.2310904 -0.3814835 0.1436140 -0.9421033 60 Cl -1.4466275 -0.2319440 0.2638484 -0.4535654 -1.3473000 0.3252686 0.2205450 0.1602456 -0.8823827 61 Cl -0.7778823 -0.0848873 0.0360710 -0.1143637 -1.5700011 -0.7172920 0.0351428 -0.4259694 -1.5335627 62 Cl -1.3404355 0.2846968 -0.3106423 0.5476998 -1.5158230 0.3269748 -0.3583404 0.2422334 -0.9474596 63 Cl -0.8709124 -0.1472105 0.1515937 -0.1525453 -1.5035497 0.4374609 0.1482932 0.2302014 -1.3637620 64 Cl -1.3426858 -0.0836944 -0.4364784 -0.0621729 -0.5720237 0.1369800 -0.3239065 0.1170758 -2.2235847 65 Cl -0.7778823 -0.0848873 0.0360710 -0.1143637 -1.5700011 -0.7172920 0.0351428 -0.4259694 -1.5335627 66 Cl -1.6380068 0.0131871 0.5199504 0.0424058 -0.6399437 0.1976518 0.6342165 0.1994560 -1.8933676 67 Cl -1.2530452 -0.4180653 -0.3226702 -0.6450814 -1.6905762 -0.2310904 -0.3814835 -0.1436140 -0.9421033 68 Cl -2.3616802 0.0145743 -0.2693224 0.1047491 -0.5458546 -0.0259477 -0.1693754 -0.0205149 -1.2463063 69 Cl -1.5640680 0.0517448 0.1389863 0.0160102 -1.3037423 0.0608574 -0.1161144 0.0754821 -1.5588436 70 Cl -1.4466275 -0.2319440 0.2638484 -0.4535654 -1.3473000 0.3252686 0.2205450 0.1602456 -0.8823827 71 Cl -2.3616802 -0.0145743 -0.2693224 -0.1047491 -0.5458546 0.0259477 -0.1693754 0.0205149 -1.2463063 72 Cl -1.3509269 -0.4831559 0.2709633 -0.6207294 -1.7931237 0.3681483 0.2379506 0.2070054 -0.8041873 ---------------------------------------------------------------------------- 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 11, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 15, 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 53, 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 67, 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 71, 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 79, 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Computing fc3[ 93, 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] [-0.0049 0.0000 0.0087] [ 0.0049 0.0000 -0.0087] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000004 (zx) 0.00000004 (zx) 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 19:25:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:25:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.464999540002813 0.000000000000000 0.000000000000000 b 0.000000000000000 14.989312779999997 0.000000000000000 c -8.368000171816906 0.000000000000000 14.707244620938649 Atomic positions (fractional): 1 K 0.01521765857829 0.55121316732545 0.26336459968828 39.098 2 K 0.01521765857829 0.94878683267455 0.76336459968828 39.098 3 K 0.98478234142171 0.44878683267455 0.73663540031172 39.098 4 K 0.98478234142171 0.05121316732545 0.23663540031172 39.098 5 La 0.38150174815286 0.75602646361615 0.73147214298492 138.905 6 La 0.33455125047251 0.53247883994349 0.08454819449501 138.905 7 La 0.66544874952749 0.03247883994349 0.41545180550499 138.905 8 La 0.03429970221841 0.73423668826878 0.95808773581648 138.905 9 La 0.66544874952749 0.46752116005651 0.91545180550499 138.905 10 La 0.61849825184714 0.25602646361615 0.76852785701508 138.905 11 La 0.67351682673423 0.44267701353680 0.42233271019688 138.905 12 La 0.67351682673423 0.05732298646320 0.92233271019688 138.905 13 La 0.58491558696615 0.74000290953260 0.05877966749083 138.905 14 La 0.96570029778159 0.26576331173122 0.04191226418352 138.905 15 La 0.41508441303385 0.25999709046740 0.94122033250917 138.905 16 La 0.96570029778159 0.23423668826878 0.54191226418352 138.905 17 La 0.58491558696615 0.75999709046740 0.55877966749083 138.905 18 La 0.03429970221841 0.76576331173122 0.45808773581648 138.905 19 La 0.32648317326577 0.55732298646320 0.57766728980312 138.905 20 La 0.41508441303385 0.24000290953260 0.44122033250917 138.905 21 La 0.38150174815286 0.74397353638385 0.23147214298492 138.905 22 La 0.33455125047251 0.96752116005651 0.58454819449501 138.905 23 La 0.32648317326577 0.94267701353680 0.07766728980312 138.905 24 La 0.61849825184714 0.24397353638385 0.26852785701508 138.905 25 C 0.33128652869353 0.71241623500352 0.58185414197897 12.011 26 C 0.66871347130647 0.21241623500352 0.91814585802103 12.011 27 C 0.33459560725167 0.81068582490340 0.58187126729931 12.011 28 C 0.66540439274833 0.18931417509660 0.41812873270069 12.011 29 C 0.66540439274833 0.31068582490340 0.91812873270069 12.011 30 C 0.33459560725167 0.68931417509660 0.08187126729931 12.011 31 C 0.33128652869353 0.78758376499648 0.08185414197897 12.011 32 C 0.66871347130647 0.28758376499648 0.41814585802103 12.011 33 Cl 0.38873992957201 0.55587071387618 0.26636754380433 35.453 34 Cl 0.96251138342767 0.91923151104673 0.93234782012748 35.453 35 Cl 0.74097784104817 0.27489484932635 0.62741354330611 35.453 36 Cl 0.24129079470243 0.26306465733444 0.74349306930155 35.453 37 Cl 0.99374201903418 0.95102845804782 0.41247004455479 35.453 38 Cl 0.75870920529757 0.76306465733444 0.75650693069845 35.453 39 Cl 0.61126007042799 0.44412928612382 0.73363245619567 35.453 40 Cl 0.66209473083894 0.57085722380919 0.56669669653588 35.453 41 Cl 0.66111918174999 0.55370426718904 0.08104465993135 35.453 42 Cl 0.30185535732803 0.57194476964458 0.73794527951398 35.453 43 Cl 0.30185535732803 0.92805523035542 0.23794527951398 35.453 44 Cl 0.34305700776223 0.18252209986430 0.58862432300997 35.453 45 Cl 0.75870920529757 0.73693534266556 0.25650693069845 35.453 46 Cl 0.25902215895183 0.72510515067365 0.37258645669389 35.453 47 Cl 0.98753115568873 0.77071903766967 0.62259068124243 35.453 48 Cl 0.33888081825001 0.44629573281096 0.91895534006865 35.453 49 Cl 0.74097784104817 0.22510515067365 0.12741354330611 35.453 50 Cl 0.33790526916106 0.07085722380919 0.93330330346412 35.453 51 Cl 0.65694299223777 0.68252209986430 0.91137567699003 35.453 52 Cl 0.03748861657233 0.41923151104673 0.56765217987252 35.453 53 Cl 0.00625798096582 0.45102845804782 0.08752995544521 35.453 54 Cl 0.33790526916106 0.42914277619081 0.43330330346411 35.453 55 Cl 0.69814464267197 0.07194476964458 0.76205472048602 35.453 56 Cl 0.98753115568873 0.72928096233033 0.12259068124243 35.453 57 Cl 0.65694299223777 0.81747790013570 0.41137567699003 35.453 58 Cl 0.99374201903418 0.54897154195218 0.91247004455479 35.453 59 Cl 0.03748861657233 0.08076848895327 0.06765217987252 35.453 60 Cl 0.33888081825001 0.05370426718904 0.41895534006865 35.453 61 Cl 0.38873992957201 0.94412928612382 0.76636754380433 35.453 62 Cl 0.00625798096582 0.04897154195218 0.58752995544521 35.453 63 Cl 0.69814464267197 0.42805523035542 0.26205472048602 35.453 64 Cl 0.24129079470243 0.23693534266556 0.24349306930155 35.453 65 Cl 0.61126007042799 0.05587071387618 0.23363245619567 35.453 66 Cl 0.25902215895183 0.77489484932635 0.87258645669389 35.453 67 Cl 0.96251138342767 0.58076848895327 0.43234782012748 35.453 68 Cl 0.01246884431127 0.22928096233033 0.37740931875757 35.453 69 Cl 0.34305700776223 0.31747790013570 0.08862432300997 35.453 70 Cl 0.66111918174999 0.94629573281096 0.58104465993135 35.453 71 Cl 0.01246884431127 0.27071903766967 0.87740931875757 35.453 72 Cl 0.66209473083894 0.92914277619081 0.06669669653589 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.929999080005626 0.000000000000000 0.000000000000000 b 0.000000000000000 14.989312779999997 0.000000000000000 c -8.368000171816906 0.000000000000000 14.707244620938649 Atomic positions (fractional): 1 K 0.00760882928914 0.55121316732545 0.26336459968828 39.098 > 1 2 K 0.50760882928914 0.55121316732545 0.26336459968828 39.098 > 1 3 K 0.00760882928914 0.94878683267455 0.76336459968828 39.098 > 3 4 K 0.50760882928914 0.94878683267455 0.76336459968828 39.098 > 3 5 K 0.49239117071086 0.44878683267455 0.73663540031172 39.098 > 5 6 K 0.99239117071086 0.44878683267455 0.73663540031172 39.098 > 5 7 K 0.49239117071086 0.05121316732545 0.23663540031172 39.098 > 7 8 K 0.99239117071086 0.05121316732545 0.23663540031172 39.098 > 7 9 La 0.19075087407643 0.75602646361615 0.73147214298492 138.905 > 9 10 La 0.69075087407643 0.75602646361615 0.73147214298492 138.905 > 9 11 La 0.16727562523626 0.53247883994349 0.08454819449501 138.905 > 11 12 La 0.66727562523626 0.53247883994349 0.08454819449501 138.905 > 11 13 La 0.33272437476374 0.03247883994349 0.41545180550499 138.905 > 13 14 La 0.83272437476374 0.03247883994349 0.41545180550499 138.905 > 13 15 La 0.01714985110921 0.73423668826878 0.95808773581648 138.905 > 15 16 La 0.51714985110921 0.73423668826878 0.95808773581648 138.905 > 15 17 La 0.33272437476374 0.46752116005651 0.91545180550499 138.905 > 17 18 La 0.83272437476374 0.46752116005651 0.91545180550499 138.905 > 17 19 La 0.30924912592357 0.25602646361615 0.76852785701508 138.905 > 19 20 La 0.80924912592357 0.25602646361615 0.76852785701508 138.905 > 19 21 La 0.33675841336712 0.44267701353680 0.42233271019688 138.905 > 21 22 La 0.83675841336712 0.44267701353680 0.42233271019688 138.905 > 21 23 La 0.33675841336712 0.05732298646320 0.92233271019688 138.905 > 23 24 La 0.83675841336712 0.05732298646320 0.92233271019688 138.905 > 23 25 La 0.29245779348308 0.74000290953260 0.05877966749083 138.905 > 25 26 La 0.79245779348308 0.74000290953260 0.05877966749083 138.905 > 25 27 La 0.48285014889079 0.26576331173122 0.04191226418352 138.905 > 27 28 La 0.98285014889079 0.26576331173122 0.04191226418352 138.905 > 27 29 La 0.20754220651692 0.25999709046740 0.94122033250917 138.905 > 29 30 La 0.70754220651692 0.25999709046740 0.94122033250917 138.905 > 29 31 La 0.48285014889079 0.23423668826878 0.54191226418352 138.905 > 31 32 La 0.98285014889079 0.23423668826878 0.54191226418352 138.905 > 31 33 La 0.29245779348308 0.75999709046740 0.55877966749083 138.905 > 33 34 La 0.79245779348308 0.75999709046740 0.55877966749083 138.905 > 33 35 La 0.01714985110921 0.76576331173122 0.45808773581648 138.905 > 35 36 La 0.51714985110921 0.76576331173122 0.45808773581648 138.905 > 35 37 La 0.16324158663288 0.55732298646320 0.57766728980312 138.905 > 37 38 La 0.66324158663288 0.55732298646320 0.57766728980312 138.905 > 37 39 La 0.20754220651692 0.24000290953260 0.44122033250917 138.905 > 39 40 La 0.70754220651692 0.24000290953260 0.44122033250917 138.905 > 39 41 La 0.19075087407643 0.74397353638385 0.23147214298492 138.905 > 41 42 La 0.69075087407643 0.74397353638385 0.23147214298492 138.905 > 41 43 La 0.16727562523626 0.96752116005651 0.58454819449501 138.905 > 43 44 La 0.66727562523626 0.96752116005651 0.58454819449501 138.905 > 43 45 La 0.16324158663288 0.94267701353680 0.07766728980312 138.905 > 45 46 La 0.66324158663288 0.94267701353680 0.07766728980312 138.905 > 45 47 La 0.30924912592357 0.24397353638385 0.26852785701508 138.905 > 47 48 La 0.80924912592357 0.24397353638385 0.26852785701508 138.905 > 47 49 C 0.16564326434676 0.71241623500352 0.58185414197897 12.011 > 49 50 C 0.66564326434676 0.71241623500352 0.58185414197897 12.011 > 49 51 C 0.33435673565324 0.21241623500352 0.91814585802103 12.011 > 51 52 C 0.83435673565324 0.21241623500352 0.91814585802103 12.011 > 51 53 C 0.16729780362583 0.81068582490340 0.58187126729931 12.011 > 53 54 C 0.66729780362583 0.81068582490340 0.58187126729931 12.011 > 53 55 C 0.33270219637417 0.18931417509660 0.41812873270069 12.011 > 55 56 C 0.83270219637417 0.18931417509660 0.41812873270069 12.011 > 55 57 C 0.33270219637417 0.31068582490340 0.91812873270069 12.011 > 57 58 C 0.83270219637417 0.31068582490340 0.91812873270069 12.011 > 57 59 C 0.16729780362583 0.68931417509660 0.08187126729931 12.011 > 59 60 C 0.66729780362583 0.68931417509660 0.08187126729931 12.011 > 59 61 C 0.16564326434676 0.78758376499648 0.08185414197897 12.011 > 61 62 C 0.66564326434676 0.78758376499648 0.08185414197897 12.011 > 61 63 C 0.33435673565324 0.28758376499648 0.41814585802103 12.011 > 63 64 C 0.83435673565324 0.28758376499648 0.41814585802103 12.011 > 63 65 Cl 0.19436996478600 0.55587071387618 0.26636754380433 35.453 > 65 66 Cl 0.69436996478600 0.55587071387618 0.26636754380433 35.453 > 65 67 Cl 0.48125569171384 0.91923151104673 0.93234782012748 35.453 > 67 68 Cl 0.98125569171384 0.91923151104673 0.93234782012748 35.453 > 67 69 Cl 0.37048892052409 0.27489484932635 0.62741354330611 35.453 > 69 70 Cl 0.87048892052409 0.27489484932635 0.62741354330611 35.453 > 69 71 Cl 0.12064539735122 0.26306465733444 0.74349306930155 35.453 > 71 72 Cl 0.62064539735122 0.26306465733444 0.74349306930155 35.453 > 71 73 Cl 0.49687100951709 0.95102845804782 0.41247004455479 35.453 > 73 74 Cl 0.99687100951709 0.95102845804782 0.41247004455479 35.453 > 73 75 Cl 0.37935460264878 0.76306465733444 0.75650693069845 35.453 > 75 76 Cl 0.87935460264878 0.76306465733444 0.75650693069845 35.453 > 75 77 Cl 0.30563003521400 0.44412928612382 0.73363245619567 35.453 > 77 78 Cl 0.80563003521400 0.44412928612382 0.73363245619567 35.453 > 77 79 Cl 0.33104736541947 0.57085722380919 0.56669669653588 35.453 > 79 80 Cl 0.83104736541947 0.57085722380919 0.56669669653588 35.453 > 79 81 Cl 0.33055959087499 0.55370426718904 0.08104465993135 35.453 > 81 82 Cl 0.83055959087499 0.55370426718904 0.08104465993135 35.453 > 81 83 Cl 0.15092767866401 0.57194476964458 0.73794527951398 35.453 > 83 84 Cl 0.65092767866401 0.57194476964458 0.73794527951398 35.453 > 83 85 Cl 0.15092767866401 0.92805523035542 0.23794527951398 35.453 > 85 86 Cl 0.65092767866401 0.92805523035542 0.23794527951398 35.453 > 85 87 Cl 0.17152850388112 0.18252209986430 0.58862432300997 35.453 > 87 88 Cl 0.67152850388111 0.18252209986430 0.58862432300997 35.453 > 87 89 Cl 0.37935460264878 0.73693534266556 0.25650693069845 35.453 > 89 90 Cl 0.87935460264878 0.73693534266556 0.25650693069845 35.453 > 89 91 Cl 0.12951107947591 0.72510515067365 0.37258645669389 35.453 > 91 92 Cl 0.62951107947591 0.72510515067365 0.37258645669389 35.453 > 91 93 Cl 0.49376557784436 0.77071903766967 0.62259068124243 35.453 > 93 94 Cl 0.99376557784436 0.77071903766967 0.62259068124243 35.453 > 93 95 Cl 0.16944040912501 0.44629573281096 0.91895534006865 35.453 > 95 96 Cl 0.66944040912501 0.44629573281096 0.91895534006865 35.453 > 95 97 Cl 0.37048892052409 0.22510515067365 0.12741354330611 35.453 > 97 98 Cl 0.87048892052409 0.22510515067365 0.12741354330611 35.453 > 97 99 Cl 0.16895263458053 0.07085722380919 0.93330330346412 35.453 > 99 100 Cl 0.66895263458053 0.07085722380919 0.93330330346412 35.453 > 99 101 Cl 0.32847149611888 0.68252209986430 0.91137567699003 35.453 > 101 102 Cl 0.82847149611889 0.68252209986430 0.91137567699003 35.453 > 101 103 Cl 0.01874430828616 0.41923151104673 0.56765217987252 35.453 > 103 104 Cl 0.51874430828616 0.41923151104673 0.56765217987252 35.453 > 103 105 Cl 0.00312899048291 0.45102845804782 0.08752995544521 35.453 > 105 106 Cl 0.50312899048291 0.45102845804782 0.08752995544521 35.453 > 105 107 Cl 0.16895263458053 0.42914277619081 0.43330330346411 35.453 > 107 108 Cl 0.66895263458053 0.42914277619081 0.43330330346411 35.453 > 107 109 Cl 0.34907232133599 0.07194476964458 0.76205472048602 35.453 > 109 110 Cl 0.84907232133599 0.07194476964458 0.76205472048602 35.453 > 109 111 Cl 0.49376557784436 0.72928096233033 0.12259068124243 35.453 > 111 112 Cl 0.99376557784436 0.72928096233033 0.12259068124243 35.453 > 111 113 Cl 0.32847149611888 0.81747790013570 0.41137567699003 35.453 > 113 114 Cl 0.82847149611889 0.81747790013570 0.41137567699003 35.453 > 113 115 Cl 0.49687100951709 0.54897154195218 0.91247004455479 35.453 > 115 116 Cl 0.99687100951709 0.54897154195218 0.91247004455479 35.453 > 115 117 Cl 0.01874430828616 0.08076848895327 0.06765217987252 35.453 > 117 118 Cl 0.51874430828616 0.08076848895327 0.06765217987252 35.453 > 117 119 Cl 0.16944040912501 0.05370426718904 0.41895534006865 35.453 > 119 120 Cl 0.66944040912501 0.05370426718904 0.41895534006865 35.453 > 119 121 Cl 0.19436996478600 0.94412928612382 0.76636754380433 35.453 > 121 122 Cl 0.69436996478600 0.94412928612382 0.76636754380433 35.453 > 121 123 Cl 0.00312899048291 0.04897154195218 0.58752995544521 35.453 > 123 124 Cl 0.50312899048291 0.04897154195218 0.58752995544521 35.453 > 123 125 Cl 0.34907232133599 0.42805523035542 0.26205472048602 35.453 > 125 126 Cl 0.84907232133599 0.42805523035542 0.26205472048602 35.453 > 125 127 Cl 0.12064539735122 0.23693534266556 0.24349306930155 35.453 > 127 128 Cl 0.62064539735122 0.23693534266556 0.24349306930155 35.453 > 127 129 Cl 0.30563003521400 0.05587071387618 0.23363245619567 35.453 > 129 130 Cl 0.80563003521400 0.05587071387618 0.23363245619567 35.453 > 129 131 Cl 0.12951107947591 0.77489484932635 0.87258645669389 35.453 > 131 132 Cl 0.62951107947591 0.77489484932635 0.87258645669389 35.453 > 131 133 Cl 0.48125569171384 0.58076848895327 0.43234782012748 35.453 > 133 134 Cl 0.98125569171384 0.58076848895327 0.43234782012748 35.453 > 133 135 Cl 0.00623442215564 0.22928096233033 0.37740931875757 35.453 > 135 136 Cl 0.50623442215564 0.22928096233033 0.37740931875757 35.453 > 135 137 Cl 0.17152850388112 0.31747790013570 0.08862432300997 35.453 > 137 138 Cl 0.67152850388111 0.31747790013570 0.08862432300997 35.453 > 137 139 Cl 0.33055959087499 0.94629573281096 0.58104465993135 35.453 > 139 140 Cl 0.83055959087499 0.94629573281096 0.58104465993135 35.453 > 139 141 Cl 0.00623442215564 0.27071903766967 0.87740931875757 35.453 > 141 142 Cl 0.50623442215564 0.27071903766967 0.87740931875757 35.453 > 141 143 Cl 0.33104736541947 0.92914277619081 0.06669669653589 35.453 > 143 144 Cl 0.83104736541947 0.92914277619081 0.06669669653589 35.453 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2157381 0.0000000 -0.0111756 0.0000000 4.9353209 0.0000000 -0.0113380 0.0000000 4.1937476 -------------------------- Born effective charges -------------------------- 1 K 1.3891063 0.0137067 0.1055803 0.0244642 1.2181771 0.0211277 -0.1117477 0.0144572 1.3474190 2 K 1.3891063 -0.0137067 0.1055803 -0.0244642 1.2181771 -0.0211277 -0.1117477 -0.0144572 1.3474190 3 K 1.3891063 0.0137067 0.1055803 0.0244642 1.2181771 0.0211277 -0.1117477 0.0144572 1.3474190 4 K 1.3891063 -0.0137067 0.1055803 -0.0244642 1.2181771 -0.0211277 -0.1117477 -0.0144572 1.3474190 5 La 3.0011447 -0.0456614 -0.4519991 -0.0413359 2.4524302 -0.3705880 -0.3981628 -0.2094560 4.1611135 6 La 2.9402123 0.0634861 -0.1268571 0.1167639 4.8168065 0.0724778 0.1290345 0.1172335 2.6590707 7 La 2.9402123 -0.0634861 -0.1268571 -0.1167639 4.8168065 -0.0724778 0.1290345 -0.1172335 2.6590707 8 La 3.5658382 0.2802969 0.8953882 0.3365496 2.5514581 -0.0816113 0.7303959 -0.1576152 3.6257877 9 La 2.9402123 0.0634861 -0.1268571 0.1167639 4.8168065 0.0724778 0.1290345 0.1172335 2.6590707 10 La 3.0011447 0.0456614 -0.4519991 0.0413359 2.4524302 0.3705880 -0.3981628 0.2094560 4.1611135 11 La 2.7489567 -0.0231046 -0.1857179 -0.0477762 4.9278117 -0.0049121 0.0474624 -0.0948852 2.8104695 12 La 2.7489567 0.0231046 -0.1857179 0.0477762 4.9278117 0.0049121 0.0474624 0.0948852 2.8104695 13 La 4.4594175 -0.2324296 -0.3092478 -0.2244150 2.4256583 0.0762177 -0.3169143 -0.0034608 2.9365466 14 La 3.5658382 0.2802969 0.8953882 0.3365496 2.5514581 -0.0816113 0.7303959 -0.1576152 3.6257877 15 La 4.4594175 -0.2324296 -0.3092478 -0.2244150 2.4256583 0.0762177 -0.3169143 -0.0034608 2.9365466 16 La 3.5658382 -0.2802969 0.8953882 -0.3365496 2.5514581 0.0816113 0.7303959 0.1576152 3.6257877 17 La 4.4594175 0.2324296 -0.3092478 0.2244150 2.4256583 -0.0762177 -0.3169143 0.0034608 2.9365466 18 La 3.5658382 -0.2802969 0.8953882 -0.3365496 2.5514581 0.0816113 0.7303959 0.1576152 3.6257877 19 La 2.7489567 -0.0231046 -0.1857179 -0.0477762 4.9278117 -0.0049121 0.0474624 -0.0948852 2.8104695 20 La 4.4594175 0.2324296 -0.3092478 0.2244150 2.4256583 -0.0762177 -0.3169143 0.0034608 2.9365466 21 La 3.0011447 0.0456614 -0.4519991 0.0413359 2.4524302 0.3705880 -0.3981628 0.2094560 4.1611135 22 La 2.9402123 -0.0634861 -0.1268571 -0.1167639 4.8168065 -0.0724778 0.1290345 -0.1172335 2.6590707 23 La 2.7489567 0.0231046 -0.1857179 0.0477762 4.9278117 0.0049121 0.0474624 0.0948852 2.8104695 24 La 3.0011447 -0.0456614 -0.4519991 -0.0413359 2.4524302 -0.3705880 -0.3981628 -0.2094560 4.1611135 25 C -2.0636130 0.0423478 0.1114426 0.0289620 -3.0672855 -0.0286622 0.0706793 -0.0176770 -2.1576866 26 C -2.0636130 -0.0423478 0.1114426 -0.0289620 -3.0672855 0.0286622 0.0706793 0.0176770 -2.1576866 27 C -2.0947921 0.0542289 -0.0808889 0.0284349 -2.8431184 -0.0227081 -0.0776751 0.0127070 -1.9871607 28 C -2.0947921 0.0542289 -0.0808889 0.0284349 -2.8431184 -0.0227081 -0.0776751 0.0127070 -1.9871607 29 C -2.0947921 -0.0542289 -0.0808889 -0.0284349 -2.8431184 0.0227081 -0.0776751 -0.0127070 -1.9871607 30 C -2.0947921 -0.0542289 -0.0808889 -0.0284349 -2.8431184 0.0227081 -0.0776751 -0.0127070 -1.9871607 31 C -2.0636130 -0.0423478 0.1114426 -0.0289620 -3.0672855 0.0286622 0.0706793 0.0176770 -2.1576866 32 C -2.0636130 0.0423478 0.1114426 0.0289620 -3.0672855 -0.0286622 0.0706793 -0.0176770 -2.1576866 33 Cl -0.7778823 0.0848873 0.0360710 0.1143637 -1.5700011 0.7172920 0.0351428 0.4259694 -1.5335627 34 Cl -1.2530452 0.4180653 -0.3226702 0.6450814 -1.6905762 0.2310904 -0.3814835 0.1436140 -0.9421033 35 Cl -1.6380068 -0.0131871 0.5199504 -0.0424058 -0.6399437 -0.1976518 0.6342165 -0.1994560 -1.8933676 36 Cl -1.3426858 0.0836944 -0.4364784 0.0621729 -0.5720237 -0.1369800 -0.3239065 -0.1170758 -2.2235847 37 Cl -1.3404355 0.2846968 -0.3106423 0.5476998 -1.5158230 0.3269748 -0.3583404 0.2422334 -0.9474596 38 Cl -1.3426858 -0.0836944 -0.4364784 -0.0621729 -0.5720237 0.1369800 -0.3239065 0.1170758 -2.2235847 39 Cl -0.7778823 0.0848873 0.0360710 0.1143637 -1.5700011 0.7172920 0.0351428 0.4259694 -1.5335627 40 Cl -1.3509269 0.4831559 0.2709633 0.6207294 -1.7931237 -0.3681483 0.2379506 -0.2070054 -0.8041873 41 Cl -1.4466275 0.2319440 0.2638484 0.4535654 -1.3473000 -0.3252686 0.2205450 -0.1602456 -0.8823827 42 Cl -0.8709124 -0.1472105 0.1515937 -0.1525453 -1.5035497 0.4374609 0.1482932 0.2302014 -1.3637620 43 Cl -0.8709124 0.1472105 0.1515937 0.1525453 -1.5035497 -0.4374609 0.1482932 -0.2302014 -1.3637620 44 Cl -1.5640680 -0.0517448 0.1389863 -0.0160102 -1.3037423 -0.0608574 -0.1161144 -0.0754821 -1.5588436 45 Cl -1.3426858 0.0836944 -0.4364784 0.0621729 -0.5720237 -0.1369800 -0.3239065 -0.1170758 -2.2235847 46 Cl -1.6380068 -0.0131871 0.5199504 -0.0424058 -0.6399437 -0.1976518 0.6342165 -0.1994560 -1.8933676 47 Cl -2.3616802 0.0145743 -0.2693224 0.1047491 -0.5458546 -0.0259477 -0.1693754 -0.0205149 -1.2463063 48 Cl -1.4466275 0.2319440 0.2638484 0.4535654 -1.3473000 -0.3252686 0.2205450 -0.1602456 -0.8823827 49 Cl -1.6380068 0.0131871 0.5199504 0.0424058 -0.6399437 0.1976518 0.6342165 0.1994560 -1.8933676 50 Cl -1.3509269 -0.4831559 0.2709633 -0.6207294 -1.7931237 0.3681483 0.2379506 0.2070054 -0.8041873 51 Cl -1.5640680 0.0517448 0.1389863 0.0160102 -1.3037423 0.0608574 -0.1161144 0.0754821 -1.5588436 52 Cl -1.2530452 -0.4180653 -0.3226702 -0.6450814 -1.6905762 -0.2310904 -0.3814835 -0.1436140 -0.9421033 53 Cl -1.3404355 -0.2846968 -0.3106423 -0.5476998 -1.5158230 -0.3269748 -0.3583404 -0.2422334 -0.9474596 54 Cl -1.3509269 0.4831559 0.2709633 0.6207294 -1.7931237 -0.3681483 0.2379506 -0.2070054 -0.8041873 55 Cl -0.8709124 0.1472105 0.1515937 0.1525453 -1.5035497 -0.4374609 0.1482932 -0.2302014 -1.3637620 56 Cl -2.3616802 -0.0145743 -0.2693224 -0.1047491 -0.5458546 0.0259477 -0.1693754 0.0205149 -1.2463063 57 Cl -1.5640680 -0.0517448 0.1389863 -0.0160102 -1.3037423 -0.0608574 -0.1161144 -0.0754821 -1.5588436 58 Cl -1.3404355 -0.2846968 -0.3106423 -0.5476998 -1.5158230 -0.3269748 -0.3583404 -0.2422334 -0.9474596 59 Cl -1.2530452 0.4180653 -0.3226702 0.6450814 -1.6905762 0.2310904 -0.3814835 0.1436140 -0.9421033 60 Cl -1.4466275 -0.2319440 0.2638484 -0.4535654 -1.3473000 0.3252686 0.2205450 0.1602456 -0.8823827 61 Cl -0.7778823 -0.0848873 0.0360710 -0.1143637 -1.5700011 -0.7172920 0.0351428 -0.4259694 -1.5335627 62 Cl -1.3404355 0.2846968 -0.3106423 0.5476998 -1.5158230 0.3269748 -0.3583404 0.2422334 -0.9474596 63 Cl -0.8709124 -0.1472105 0.1515937 -0.1525453 -1.5035497 0.4374609 0.1482932 0.2302014 -1.3637620 64 Cl -1.3426858 -0.0836944 -0.4364784 -0.0621729 -0.5720237 0.1369800 -0.3239065 0.1170758 -2.2235847 65 Cl -0.7778823 -0.0848873 0.0360710 -0.1143637 -1.5700011 -0.7172920 0.0351428 -0.4259694 -1.5335627 66 Cl -1.6380068 0.0131871 0.5199504 0.0424058 -0.6399437 0.1976518 0.6342165 0.1994560 -1.8933676 67 Cl -1.2530452 -0.4180653 -0.3226702 -0.6450814 -1.6905762 -0.2310904 -0.3814835 -0.1436140 -0.9421033 68 Cl -2.3616802 0.0145743 -0.2693224 0.1047491 -0.5458546 -0.0259477 -0.1693754 -0.0205149 -1.2463063 69 Cl -1.5640680 0.0517448 0.1389863 0.0160102 -1.3037423 0.0608574 -0.1161144 0.0754821 -1.5588436 70 Cl -1.4466275 -0.2319440 0.2638484 -0.4535654 -1.3473000 0.3252686 0.2205450 0.1602456 -0.8823827 71 Cl -2.3616802 -0.0145743 -0.2693224 -0.1047491 -0.5458546 0.0259477 -0.1693754 0.0205149 -1.2463063 72 Cl -1.3509269 -0.4831559 0.2709633 -0.6207294 -1.7931237 0.3681483 0.2379506 0.2070054 -0.8041873 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) 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 ... [ 7 3 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: 0.34, Number of G-points: 287, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/22) ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 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 0.955 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.018 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.256 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.387 ( 0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 5.648 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 5.774 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.815 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 5.928 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.390 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.418 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.676 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 6.899 ( 0.000 0.000 0.000) 0.000 6.951 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.058 ( 0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.247 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 14.008 ( 0.000 0.000 0.000) 0.000 14.028 ( 0.000 0.000 0.000) 0.000 14.175 ( 0.000 0.000 0.000) 0.000 14.205 ( 0.000 0.000 0.000) 0.000 14.243 ( 0.000 0.000 0.000) 0.000 14.316 ( 0.000 0.000 0.000) 0.000 14.506 ( 0.000 0.000 0.000) 0.000 14.562 ( 0.000 0.000 0.000) 0.000 15.418 ( 0.000 0.000 0.000) 0.000 15.576 ( 0.000 0.000 0.000) 0.000 15.823 ( 0.000 0.000 0.000) 0.000 16.212 ( 0.000 0.000 0.000) 0.000 16.819 ( 0.000 0.000 0.000) 0.000 16.820 ( 0.000 0.000 0.000) 0.000 16.832 ( 0.000 0.000 0.000) 0.000 16.834 ( 0.000 0.000 0.000) 0.000 16.874 ( 0.000 0.000 0.000) 0.000 16.875 ( 0.000 0.000 0.000) 0.000 16.879 ( 0.000 0.000 0.000) 0.000 16.880 ( 0.000 0.000 0.000) 0.000 30.882 ( 0.000 0.000 0.000) 0.000 30.884 ( 0.000 0.000 0.000) 0.000 30.884 ( 0.000 0.000 0.000) 0.000 30.908 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/22) ======================= q-point: ( 0.14 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 17.633 0.000 8.308) 19.492 0.430 ( 17.777 0.000 10.697) 20.748 0.761 ( 32.248 0.000 16.569) 36.256 0.962 ( 5.286 0.000 -6.511) 8.386 1.005 ( 0.274 0.000 0.943) 0.982 1.032 ( 2.625 0.000 -1.796) 3.181 1.152 ( 1.550 0.000 1.630) 2.249 1.183 ( -5.002 0.000 -1.444) 5.207 1.213 ( 1.194 0.000 5.680) 5.804 1.267 ( 5.437 0.000 -5.480) 7.720 1.351 ( 2.722 0.000 1.332) 3.031 1.436 ( 4.561 0.000 2.984) 5.451 1.486 ( -1.560 0.000 -0.479) 1.631 1.546 ( 1.787 0.000 -2.643) 3.191 1.569 ( 4.400 0.000 2.880) 5.259 1.574 ( -1.703 0.000 2.366) 2.915 1.660 ( 2.621 0.000 1.080) 2.835 1.667 ( -2.062 0.000 2.169) 2.993 1.686 ( -1.199 0.000 0.227) 1.220 1.734 ( -0.566 0.000 1.640) 1.735 1.776 ( -0.819 0.000 -0.727) 1.095 1.783 ( 5.071 0.000 0.261) 5.078 1.809 ( -1.333 0.000 4.494) 4.687 1.837 ( 1.664 0.000 -1.366) 2.153 1.856 ( 2.856 0.000 0.987) 3.022 1.874 ( -3.832 0.000 -4.441) 5.866 1.930 ( 1.040 0.000 -3.401) 3.557 1.961 ( -2.780 0.000 -0.303) 2.796 1.999 ( 3.441 0.000 -3.418) 4.850 2.017 ( -3.570 0.000 2.365) 4.283 2.049 ( 2.587 0.000 -1.325) 2.907 2.087 ( 2.560 0.000 -3.880) 4.648 2.128 ( 1.192 0.000 3.483) 3.681 2.146 ( -3.393 0.000 -5.564) 6.516 2.176 ( -0.280 0.000 4.209) 4.219 2.183 ( -0.749 0.000 -3.289) 3.373 2.221 ( -1.862 0.000 -4.092) 4.496 2.274 ( -2.839 0.000 4.987) 5.738 2.315 ( 2.913 0.000 1.188) 3.146 2.326 ( -1.336 0.000 0.240) 1.358 2.332 ( 1.732 0.000 2.056) 2.688 2.399 ( -4.307 0.000 -5.491) 6.979 2.433 ( -5.666 0.000 -0.057) 5.667 2.448 ( -2.545 0.000 3.820) 4.590 2.470 ( -3.672 0.000 -0.872) 3.774 2.490 ( 1.366 0.000 -1.922) 2.358 2.523 ( 6.127 0.000 -1.657) 6.347 2.569 ( -0.487 0.000 1.516) 1.592 2.577 ( -2.368 0.000 -1.836) 2.996 2.614 ( -0.172 0.000 -2.156) 2.162 2.678 ( -4.418 0.000 5.210) 6.831 2.718 ( -2.447 0.000 -3.684) 4.423 2.730 ( 2.337 0.000 -0.585) 2.409 2.793 ( 0.909 0.000 -3.618) 3.731 2.814 ( 4.027 0.000 -0.833) 4.112 2.885 ( 1.116 0.000 -3.103) 3.297 2.888 ( 1.751 0.000 -0.260) 1.770 2.906 ( 1.040 0.000 2.899) 3.080 2.930 ( 4.400 0.000 -0.459) 4.424 2.934 ( -0.247 0.000 2.274) 2.287 3.031 ( 0.119 0.000 0.353) 0.373 3.054 ( -2.896 0.000 -0.378) 2.921 3.092 ( 0.432 0.000 -4.158) 4.180 3.167 ( -2.564 0.000 0.322) 2.584 3.174 ( -2.174 0.000 0.027) 2.174 3.234 ( 3.389 0.000 -3.160) 4.633 3.253 ( 0.677 0.000 0.966) 1.180 3.322 ( -2.227 0.000 4.613) 5.122 3.330 ( 1.325 0.000 0.715) 1.505 3.344 ( -0.496 0.000 -1.317) 1.407 3.383 ( -3.674 0.000 4.792) 6.039 3.423 ( 0.579 0.000 3.689) 3.734 3.441 ( 2.505 0.000 2.145) 3.298 3.481 ( -3.630 0.000 0.264) 3.640 3.519 ( 2.042 0.000 0.455) 2.092 3.537 ( -0.011 0.000 -4.416) 4.416 3.590 ( -2.926 0.000 -0.843) 3.046 3.599 ( -0.525 0.000 2.692) 2.742 3.612 ( -2.840 0.000 2.597) 3.849 3.666 ( -1.050 0.000 2.709) 2.905 3.713 ( -2.990 0.000 -0.000) 2.990 3.739 ( -1.368 0.000 -0.932) 1.656 3.751 ( -2.276 0.000 -2.935) 3.714 3.771 ( 0.324 0.000 2.939) 2.957 3.788 ( -0.753 0.000 -2.261) 2.383 3.828 ( -0.913 0.000 -0.891) 1.276 3.839 ( -0.834 0.000 -3.345) 3.447 3.873 ( -3.891 0.000 0.607) 3.938 3.899 ( -3.549 0.000 0.919) 3.666 3.909 ( -4.680 0.000 -2.940) 5.527 3.931 ( -0.172 0.000 -2.682) 2.687 3.977 ( -0.477 0.000 -0.341) 0.586 3.988 ( 1.016 0.000 -6.700) 6.777 4.010 ( -0.074 0.000 1.344) 1.346 4.015 ( -4.129 0.000 2.568) 4.863 4.029 ( -5.946 0.000 -0.516) 5.968 4.070 ( 0.752 0.000 -1.055) 1.295 4.092 ( -1.388 0.000 3.173) 3.463 4.102 ( 0.143 0.000 -1.946) 1.951 4.109 ( 0.189 0.000 2.397) 2.404 4.156 ( 2.291 0.000 -1.337) 2.653 4.164 ( 0.420 0.000 2.755) 2.786 4.172 ( 1.216 0.000 -0.565) 1.341 4.195 ( 1.983 0.000 -1.087) 2.261 4.202 ( 0.025 0.000 0.750) 0.751 4.249 ( 0.174 0.000 2.500) 2.506 4.289 ( 3.114 0.000 -3.963) 5.040 4.335 ( 0.777 0.000 2.595) 2.709 4.342 ( 2.746 0.000 -1.478) 3.119 4.490 ( 1.210 0.000 1.099) 1.634 4.510 ( -0.446 0.000 1.547) 1.610 4.521 ( -1.685 0.000 0.035) 1.685 4.557 ( 2.633 0.000 1.119) 2.861 4.570 ( 2.226 0.000 -2.478) 3.331 4.585 ( 2.908 0.000 0.683) 2.987 4.657 ( 0.437 0.000 0.238) 0.498 4.711 ( -3.142 0.000 -1.146) 3.344 4.742 ( -2.816 0.000 -2.527) 3.784 4.771 ( 1.035 0.000 -1.390) 1.732 4.777 ( -0.601 0.000 -1.466) 1.585 4.817 ( 3.100 0.000 0.741) 3.188 4.833 ( -5.263 0.000 0.533) 5.290 4.914 ( 0.349 0.000 0.051) 0.353 4.917 ( 0.585 0.000 0.984) 1.145 5.014 ( 1.045 0.000 -2.400) 2.618 5.053 ( 0.716 0.000 -1.247) 1.438 5.079 ( -2.131 0.000 1.020) 2.363 5.109 ( -1.556 0.000 0.122) 1.561 5.161 ( 2.679 0.000 1.137) 2.910 5.192 ( -0.798 0.000 4.929) 4.993 5.202 ( -4.186 0.000 -1.296) 4.382 5.209 ( 0.717 0.000 1.449) 1.617 5.277 ( -0.189 0.000 0.705) 0.730 5.312 ( 1.978 0.000 1.122) 2.274 5.313 ( -0.420 0.000 -0.172) 0.454 5.329 ( -1.867 0.000 0.257) 1.884 5.368 ( -1.290 0.000 0.774) 1.505 5.381 ( 0.338 0.000 -2.295) 2.319 5.413 ( -1.907 0.000 0.313) 1.933 5.415 ( 0.879 0.000 -0.205) 0.903 5.428 ( 1.762 0.000 -0.023) 1.762 5.446 ( 2.138 0.000 0.407) 2.176 5.456 ( 2.526 0.000 -0.680) 2.616 5.518 ( 0.488 0.000 -0.641) 0.806 5.519 ( 0.399 0.000 4.089) 4.108 5.559 ( -0.452 0.000 -0.665) 0.804 5.559 ( 3.072 0.000 -0.814) 3.178 5.593 ( -0.613 0.000 0.884) 1.076 5.606 ( -0.079 0.000 0.962) 0.965 5.648 ( -0.357 0.000 0.484) 0.601 5.700 ( -2.090 0.000 -0.169) 2.097 5.754 ( -0.156 0.000 -0.715) 0.732 5.806 ( 0.356 0.000 -3.720) 3.737 5.811 ( -2.022 0.000 -0.351) 2.053 5.830 ( 1.302 0.000 -0.592) 1.430 5.833 ( 0.495 0.000 -2.746) 2.791 5.834 ( 3.326 0.000 0.833) 3.429 5.865 ( -0.059 0.000 -0.587) 0.590 5.865 ( 0.908 0.000 -2.629) 2.781 5.923 ( -0.765 0.000 0.565) 0.951 5.953 ( 0.634 0.000 1.901) 2.004 6.002 ( 3.344 0.000 -0.448) 3.373 6.004 ( 1.855 0.000 2.741) 3.310 6.040 ( -1.698 0.000 0.082) 1.700 6.120 ( -1.963 0.000 2.999) 3.584 6.122 ( -1.415 0.000 -0.550) 1.518 6.145 ( -1.055 0.000 -4.014) 4.151 6.167 ( 0.647 0.000 -3.950) 4.002 6.180 ( -1.709 0.000 0.874) 1.920 6.222 ( -0.795 0.000 0.989) 1.269 6.266 ( -0.783 0.000 3.041) 3.140 6.281 ( -1.652 0.000 -1.162) 2.020 6.288 ( -2.837 0.000 5.537) 6.221 6.334 ( -0.389 0.000 -0.466) 0.606 6.364 ( 0.040 0.000 -2.915) 2.915 6.369 ( 3.031 0.000 1.795) 3.523 6.399 ( 1.330 0.000 -1.157) 1.763 6.434 ( -1.122 0.000 1.778) 2.102 6.514 ( -0.168 0.000 1.466) 1.475 6.554 ( 2.453 0.000 0.491) 2.502 6.557 ( -0.071 0.000 0.155) 0.171 6.650 ( -1.625 0.000 -0.148) 1.632 6.695 ( 4.885 0.000 0.586) 4.920 6.856 ( 0.975 0.000 -0.741) 1.225 6.950 ( 3.788 0.000 2.194) 4.378 6.976 ( 2.551 0.000 0.324) 2.571 7.055 ( 0.665 0.000 -0.786) 1.030 7.056 ( 2.038 0.000 0.347) 2.068 7.151 ( 0.884 0.000 -0.330) 0.943 7.249 ( 0.763 0.000 -1.079) 1.321 7.302 ( 0.417 0.000 -0.614) 0.742 7.337 ( 2.910 0.000 -5.380) 6.117 14.038 ( -0.809 0.000 4.164) 4.242 14.067 ( 1.030 0.000 3.959) 4.091 14.277 ( 3.282 0.000 -2.111) 3.902 14.277 ( 6.830 0.000 2.359) 7.226 14.371 ( 6.309 0.000 -0.913) 6.375 14.453 ( -2.771 0.000 -5.512) 6.169 14.532 ( -3.425 0.000 3.466) 4.872 14.801 ( 2.963 0.000 -5.519) 6.264 15.439 ( 2.147 0.000 0.650) 2.243 15.578 ( 1.539 0.000 -3.118) 3.477 15.827 ( -2.619 0.000 5.031) 5.672 16.136 ( -6.423 0.000 -3.017) 7.096 16.824 ( 0.288 0.000 0.173) 0.336 16.828 ( 0.104 0.000 0.683) 0.691 16.834 ( 0.295 0.000 -0.014) 0.296 16.837 ( 0.344 0.000 -0.072) 0.352 16.877 ( 0.193 0.000 0.141) 0.239 16.878 ( -0.008 0.000 -0.277) 0.277 16.879 ( 0.221 0.000 0.484) 0.532 16.883 ( 0.336 0.000 -0.697) 0.773 30.881 ( -0.062 0.000 -0.006) 0.062 30.882 ( -0.073 0.000 -0.137) 0.155 30.886 ( -0.109 0.000 0.280) 0.300 30.904 ( -0.374 0.000 -0.183) 0.416 ======================= Grid point 2 (3/22) ======================= q-point: ( 0.29 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 15.260 0.000 6.761) 16.691 0.763 ( 10.510 0.000 6.502) 12.359 0.985 ( 7.673 0.000 -5.583) 9.489 1.041 ( -1.775 0.000 2.489) 3.057 1.064 ( 5.441 0.000 -1.393) 5.617 1.151 ( -0.928 0.000 2.088) 2.285 1.153 ( 4.397 0.000 -2.808) 5.217 1.274 ( 1.305 0.000 -6.368) 6.500 1.283 ( 0.872 0.000 4.972) 5.048 1.398 ( 2.548 0.000 3.615) 4.423 1.410 ( 21.973 0.000 10.218) 24.233 1.423 ( -2.430 0.000 -5.974) 6.450 1.521 ( -1.766 0.000 -0.273) 1.787 1.538 ( 0.532 0.000 3.260) 3.304 1.571 ( 1.850 0.000 -2.389) 3.022 1.641 ( 0.868 0.000 5.014) 5.089 1.646 ( -2.716 0.000 -2.474) 3.674 1.692 ( 1.372 0.000 -1.368) 1.937 1.701 ( -2.934 0.000 1.984) 3.542 1.727 ( -1.070 0.000 0.545) 1.201 1.736 ( -2.184 0.000 -0.830) 2.336 1.771 ( -3.240 0.000 0.906) 3.364 1.807 ( -4.482 0.000 -0.439) 4.504 1.823 ( -5.383 0.000 -3.976) 6.692 1.873 ( 0.656 0.000 1.916) 2.025 1.890 ( 2.096 0.000 4.669) 5.118 1.928 ( 5.718 0.000 -6.215) 8.446 1.956 ( 7.144 0.000 -1.434) 7.286 2.031 ( 0.868 0.000 -3.074) 3.194 2.045 ( 4.213 0.000 3.133) 5.251 2.046 ( 1.113 0.000 1.269) 1.688 2.095 ( 3.005 0.000 -0.714) 3.089 2.116 ( 3.177 0.000 -0.800) 3.277 2.166 ( 1.011 0.000 -2.135) 2.362 2.180 ( 0.903 0.000 2.957) 3.092 2.200 ( 2.111 0.000 -2.458) 3.240 2.210 ( 0.062 0.000 4.015) 4.016 2.251 ( -1.359 0.000 -1.789) 2.247 2.265 ( -2.614 0.000 0.694) 2.705 2.305 ( -1.004 0.000 -1.653) 1.934 2.345 ( -3.446 0.000 0.932) 3.569 2.380 ( 1.678 0.000 -0.964) 1.935 2.418 ( -2.645 0.000 3.384) 4.295 2.440 ( 3.449 0.000 4.906) 5.997 2.450 ( -2.021 0.000 -4.316) 4.766 2.477 ( 1.946 0.000 3.488) 3.994 2.532 ( 2.005 0.000 -2.109) 2.910 2.582 ( -1.175 0.000 2.468) 2.734 2.586 ( 0.510 0.000 -2.406) 2.459 2.650 ( -0.778 0.000 1.169) 1.405 2.662 ( 2.101 0.000 -1.523) 2.595 2.671 ( 6.922 0.000 -1.210) 7.027 2.752 ( 1.986 0.000 -5.203) 5.569 2.760 ( -2.280 0.000 1.659) 2.819 2.834 ( -0.562 0.000 -3.046) 3.097 2.863 ( -3.343 0.000 -0.922) 3.468 2.898 ( -4.074 0.000 0.609) 4.119 2.918 ( 0.696 0.000 0.096) 0.703 2.951 ( -2.141 0.000 1.024) 2.373 2.961 ( 2.614 0.000 1.282) 2.911 3.017 ( 5.428 0.000 -2.223) 5.866 3.039 ( -0.384 0.000 1.397) 1.449 3.067 ( -1.546 0.000 -0.807) 1.744 3.104 ( -2.688 0.000 -3.546) 4.450 3.147 ( 0.349 0.000 -2.426) 2.451 3.228 ( -0.882 0.000 -2.407) 2.564 3.273 ( 0.501 0.000 1.549) 1.628 3.322 ( -1.245 0.000 1.209) 1.735 3.332 ( -1.208 0.000 -1.240) 1.731 3.374 ( -3.974 0.000 5.099) 6.465 3.388 ( 3.861 0.000 0.955) 3.978 3.412 ( -3.949 0.000 -0.795) 4.028 3.462 ( 0.580 0.000 -0.243) 0.629 3.481 ( -0.312 0.000 0.331) 0.455 3.488 ( -0.087 0.000 5.478) 5.479 3.551 ( -0.047 0.000 1.954) 1.954 3.576 ( -3.084 0.000 1.109) 3.277 3.578 ( -1.172 0.000 -0.989) 1.533 3.623 ( -3.036 0.000 3.611) 4.718 3.637 ( -2.582 0.000 -5.302) 5.897 3.647 ( -1.767 0.000 1.925) 2.613 3.682 ( -3.074 0.000 -3.581) 4.719 3.702 ( 0.259 0.000 2.530) 2.543 3.709 ( -4.710 0.000 -6.047) 7.664 3.765 ( -7.861 0.000 2.003) 8.112 3.772 ( -4.548 0.000 -4.125) 6.140 3.796 ( -1.277 0.000 -0.008) 1.277 3.810 ( -2.840 0.000 -0.335) 2.860 3.811 ( -4.577 0.000 -1.398) 4.786 3.839 ( 1.952 0.000 3.914) 4.374 3.842 ( -4.892 0.000 -2.874) 5.674 3.927 ( -0.623 0.000 -4.534) 4.576 3.978 ( 0.765 0.000 0.489) 0.908 3.980 ( 0.272 0.000 0.151) 0.311 4.007 ( -0.092 0.000 -0.576) 0.583 4.031 ( 0.179 0.000 0.840) 0.859 4.064 ( 0.019 0.000 -0.484) 0.485 4.094 ( -1.101 0.000 2.007) 2.289 4.096 ( -0.031 0.000 0.478) 0.479 4.130 ( -2.504 0.000 -0.348) 2.528 4.155 ( 1.330 0.000 0.898) 1.605 4.185 ( -0.485 0.000 0.834) 0.965 4.193 ( 0.863 0.000 1.680) 1.888 4.212 ( -0.086 0.000 0.258) 0.272 4.237 ( 2.097 0.000 0.760) 2.231 4.275 ( 1.176 0.000 1.333) 1.777 4.289 ( 0.018 0.000 -1.859) 1.859 4.374 ( 2.729 0.000 -2.084) 3.434 4.383 ( 1.087 0.000 2.165) 2.423 4.474 ( -3.199 0.000 -2.943) 4.347 4.487 ( -2.317 0.000 -0.888) 2.482 4.520 ( -1.489 0.000 3.302) 3.622 4.601 ( 2.892 0.000 -1.572) 3.291 4.606 ( 1.979 0.000 0.415) 2.022 4.617 ( -2.053 0.000 -1.592) 2.597 4.653 ( 2.480 0.000 1.673) 2.991 4.653 ( -2.169 0.000 -0.802) 2.313 4.685 ( -0.760 0.000 -0.868) 1.154 4.753 ( -1.021 0.000 -1.135) 1.527 4.778 ( 1.840 0.000 -0.205) 1.851 4.803 ( 1.444 0.000 0.065) 1.446 4.897 ( 2.808 0.000 2.337) 3.653 4.910 ( -0.025 0.000 -0.498) 0.498 4.954 ( 2.344 0.000 0.725) 2.454 4.998 ( 0.893 0.000 -1.365) 1.631 5.034 ( -1.613 0.000 0.119) 1.618 5.084 ( 0.583 0.000 0.216) 0.622 5.096 ( -0.410 0.000 -0.344) 0.536 5.118 ( -4.557 0.000 1.158) 4.702 5.178 ( -1.407 0.000 0.121) 1.412 5.208 ( 1.467 0.000 0.478) 1.543 5.250 ( 1.486 0.000 0.751) 1.665 5.280 ( -0.096 0.000 0.856) 0.862 5.304 ( -2.405 0.000 1.572) 2.874 5.322 ( 0.302 0.000 1.203) 1.240 5.341 ( -1.510 0.000 0.759) 1.690 5.364 ( 1.505 0.000 0.901) 1.754 5.367 ( 0.937 0.000 -1.144) 1.478 5.409 ( 0.001 0.000 -0.078) 0.078 5.425 ( 0.800 0.000 -0.765) 1.107 5.449 ( 0.724 0.000 -0.174) 0.745 5.458 ( 0.829 0.000 0.196) 0.852 5.495 ( 1.718 0.000 -0.840) 1.913 5.522 ( 0.608 0.000 -0.372) 0.713 5.549 ( -1.084 0.000 2.513) 2.737 5.563 ( 1.799 0.000 -0.768) 1.956 5.590 ( -0.126 0.000 -0.239) 0.270 5.600 ( 2.328 0.000 -1.262) 2.648 5.625 ( -1.276 0.000 2.909) 3.176 5.647 ( -0.430 0.000 1.246) 1.318 5.682 ( 1.364 0.000 -1.300) 1.885 5.746 ( -0.646 0.000 0.287) 0.707 5.773 ( 0.462 0.000 -2.652) 2.692 5.790 ( 0.430 0.000 -0.394) 0.583 5.794 ( -2.319 0.000 -0.490) 2.370 5.824 ( -0.023 0.000 -1.011) 1.011 5.853 ( 0.203 0.000 -2.333) 2.342 5.865 ( 1.848 0.000 -1.325) 2.274 5.916 ( -0.470 0.000 0.228) 0.522 5.930 ( 2.944 0.000 1.330) 3.231 5.944 ( -1.013 0.000 -0.497) 1.128 6.033 ( -0.926 0.000 -0.215) 0.951 6.048 ( 1.222 0.000 1.310) 1.792 6.057 ( 1.274 0.000 1.851) 2.247 6.084 ( -1.230 0.000 -1.627) 2.039 6.101 ( -0.222 0.000 -0.779) 0.810 6.131 ( -0.393 0.000 4.303) 4.321 6.136 ( 0.720 0.000 -4.126) 4.189 6.198 ( 1.426 0.000 2.267) 2.678 6.206 ( -3.062 0.000 -1.664) 3.485 6.243 ( -1.136 0.000 0.724) 1.347 6.282 ( -0.303 0.000 1.927) 1.950 6.287 ( -1.444 0.000 2.068) 2.522 6.298 ( -1.945 0.000 -0.787) 2.098 6.353 ( 1.177 0.000 -2.041) 2.356 6.396 ( -0.262 0.000 -1.644) 1.665 6.403 ( -1.923 0.000 -2.034) 2.799 6.426 ( 1.876 0.000 1.262) 2.260 6.532 ( 0.369 0.000 1.324) 1.375 6.543 ( -1.310 0.000 -1.387) 1.908 6.601 ( 1.857 0.000 1.213) 2.218 6.623 ( -0.224 0.000 -0.538) 0.583 6.798 ( 5.371 0.000 0.960) 5.456 6.881 ( 2.538 0.000 -0.506) 2.588 7.019 ( 2.206 0.000 -0.533) 2.270 7.028 ( 3.027 0.000 -0.116) 3.029 7.097 ( 1.896 0.000 0.778) 2.050 7.097 ( 2.994 0.000 3.392) 4.524 7.170 ( 1.874 0.000 -0.466) 1.931 7.245 ( 0.415 0.000 -2.134) 2.174 7.309 ( 0.974 0.000 -0.343) 1.032 7.338 ( 0.823 0.000 -0.737) 1.105 14.071 ( 0.661 0.000 2.560) 2.644 14.126 ( 1.680 0.000 2.952) 3.397 14.242 ( -1.915 0.000 -6.269) 6.555 14.307 ( -4.910 0.000 -6.638) 8.257 14.448 ( 8.511 0.000 4.173) 9.479 14.509 ( 8.373 0.000 -0.079) 8.373 14.583 ( 2.528 0.000 6.626) 7.091 14.790 ( 0.707 0.000 -3.406) 3.478 15.499 ( 3.765 0.000 1.147) 3.936 15.580 ( 2.839 0.000 -3.919) 4.839 15.823 ( -4.146 0.000 5.852) 7.171 15.974 ( -8.053 0.000 -3.551) 8.801 16.832 ( 0.412 0.000 0.167) 0.445 16.837 ( 0.335 0.000 0.304) 0.453 16.840 ( 0.322 0.000 -0.066) 0.329 16.842 ( 0.301 0.000 -0.076) 0.311 16.875 ( -0.045 0.000 -0.361) 0.364 16.882 ( 0.138 0.000 -0.414) 0.436 16.882 ( 0.182 0.000 0.225) 0.290 16.888 ( 0.272 0.000 0.452) 0.528 30.880 ( -0.067 0.000 -0.062) 0.092 30.880 ( -0.065 0.000 0.000) 0.065 30.886 ( -0.168 0.000 0.235) 0.289 30.894 ( -0.427 0.000 -0.207) 0.474 ======================= Grid point 3 (4/22) ======================= q-point: ( 0.43 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 3.091 0.000 1.181) 3.309 0.955 ( 3.146 0.000 1.829) 3.639 1.075 ( 3.934 0.000 0.496) 3.965 1.081 ( 2.050 0.000 -3.433) 3.999 1.134 ( 8.463 0.000 5.708) 10.208 1.192 ( 1.337 0.000 -1.286) 1.854 1.211 ( 2.072 0.000 2.619) 3.340 1.229 ( 1.498 0.000 -5.113) 5.328 1.325 ( -3.437 0.000 -1.523) 3.759 1.385 ( 4.533 0.000 5.178) 6.882 1.398 ( -2.831 0.000 -1.625) 3.264 1.422 ( -7.486 0.000 -3.262) 8.166 1.557 ( -2.509 0.000 2.253) 3.372 1.561 ( -1.175 0.000 0.341) 1.223 1.600 ( 3.391 0.000 -1.892) 3.884 1.612 ( 2.820 0.000 -3.004) 4.120 1.635 ( 0.107 0.000 -3.550) 3.552 1.655 ( -4.499 0.000 2.850) 5.325 1.686 ( -4.633 0.000 1.510) 4.873 1.692 ( -6.356 0.000 -1.826) 6.613 1.699 ( -1.706 0.000 1.020) 1.987 1.724 ( -0.927 0.000 -1.583) 1.835 1.751 ( -0.338 0.000 0.176) 0.381 1.876 ( 12.639 0.000 3.920) 13.233 1.934 ( -0.097 0.000 1.849) 1.851 1.940 ( 3.459 0.000 2.513) 4.275 1.987 ( 3.658 0.000 -2.036) 4.186 2.026 ( 0.756 0.000 0.608) 0.970 2.061 ( 1.773 0.000 -2.055) 2.714 2.074 ( -0.801 0.000 2.188) 2.329 2.127 ( 1.823 0.000 -2.284) 2.922 2.130 ( 1.813 0.000 -1.308) 2.235 2.138 ( 2.505 0.000 1.089) 2.732 2.164 ( 1.107 0.000 1.664) 1.999 2.221 ( -1.574 0.000 -0.957) 1.842 2.221 ( 0.723 0.000 1.158) 1.365 2.232 ( -1.484 0.000 0.908) 1.740 2.252 ( 1.187 0.000 -0.831) 1.449 2.259 ( 0.084 0.000 -0.996) 0.999 2.267 ( -1.093 0.000 2.377) 2.616 2.353 ( 1.985 0.000 -0.804) 2.142 2.384 ( -0.674 0.000 1.055) 1.251 2.400 ( 0.107 0.000 0.364) 0.379 2.425 ( 2.700 0.000 2.050) 3.390 2.501 ( -2.172 0.000 1.092) 2.431 2.520 ( -1.631 0.000 -1.762) 2.401 2.568 ( 5.139 0.000 4.025) 6.528 2.591 ( 2.165 0.000 -1.472) 2.618 2.592 ( 4.154 0.000 -2.221) 4.711 2.657 ( -2.086 0.000 0.559) 2.160 2.685 ( -3.714 0.000 2.849) 4.680 2.701 ( 0.081 0.000 -6.286) 6.287 2.726 ( -4.295 0.000 -3.187) 5.348 2.766 ( 2.790 0.000 -1.720) 3.278 2.814 ( -4.111 0.000 1.319) 4.318 2.817 ( 6.129 0.000 3.634) 7.125 2.865 ( 1.210 0.000 -2.249) 2.554 2.919 ( 0.915 0.000 1.145) 1.466 2.941 ( 2.361 0.000 4.262) 4.872 3.000 ( -4.865 0.000 1.336) 5.045 3.033 ( -0.175 0.000 -6.159) 6.161 3.045 ( -0.533 0.000 2.197) 2.261 3.073 ( 5.561 0.000 1.963) 5.897 3.095 ( -0.164 0.000 -4.009) 4.012 3.147 ( 2.417 0.000 2.921) 3.791 3.167 ( -3.527 0.000 -1.309) 3.762 3.253 ( -3.501 0.000 -2.743) 4.448 3.293 ( 2.526 0.000 -4.889) 5.503 3.310 ( -2.803 0.000 4.112) 4.977 3.350 ( -0.016 0.000 2.302) 2.302 3.385 ( -1.090 0.000 1.531) 1.879 3.442 ( 1.599 0.000 -1.038) 1.906 3.445 ( -2.678 0.000 -2.195) 3.463 3.478 ( 0.601 0.000 -0.488) 0.774 3.487 ( -5.482 0.000 -0.226) 5.487 3.506 ( 0.292 0.000 -3.626) 3.638 3.511 ( -3.388 0.000 0.981) 3.527 3.556 ( -6.513 0.000 0.818) 6.564 3.578 ( 0.405 0.000 5.587) 5.602 3.601 ( -0.177 0.000 -2.693) 2.699 3.618 ( 0.754 0.000 2.586) 2.694 3.633 ( -2.186 0.000 -1.457) 2.627 3.673 ( -1.181 0.000 -0.457) 1.266 3.685 ( 1.030 0.000 1.554) 1.865 3.690 ( -2.348 0.000 -0.290) 2.366 3.722 ( -1.581 0.000 -2.491) 2.950 3.747 ( 0.591 0.000 1.305) 1.433 3.778 ( 0.686 0.000 -3.334) 3.404 3.779 ( -2.611 0.000 2.608) 3.691 3.795 ( 0.618 0.000 0.164) 0.640 3.881 ( -0.124 0.000 1.034) 1.042 3.886 ( -0.485 0.000 -1.526) 1.601 3.978 ( 0.065 0.000 -2.099) 2.100 3.998 ( 0.979 0.000 1.322) 1.645 4.004 ( 0.407 0.000 -0.720) 0.827 4.035 ( 0.028 0.000 -0.343) 0.344 4.053 ( -1.614 0.000 -0.270) 1.636 4.097 ( -0.482 0.000 1.487) 1.563 4.101 ( 0.195 0.000 1.590) 1.602 4.112 ( -0.467 0.000 0.996) 1.100 4.168 ( -1.004 0.000 -1.231) 1.588 4.175 ( 1.535 0.000 -0.398) 1.585 4.205 ( 0.590 0.000 -0.592) 0.836 4.212 ( -1.482 0.000 1.439) 2.066 4.234 ( -1.293 0.000 -0.763) 1.501 4.286 ( -0.598 0.000 -0.928) 1.104 4.288 ( 0.957 0.000 -0.241) 0.987 4.370 ( -1.561 0.000 -1.454) 2.133 4.407 ( 0.580 0.000 0.694) 0.905 4.423 ( 1.598 0.000 -0.255) 1.618 4.437 ( -2.039 0.000 -0.160) 2.045 4.509 ( -1.953 0.000 1.073) 2.228 4.580 ( -0.567 0.000 -0.862) 1.031 4.595 ( -0.431 0.000 -1.401) 1.466 4.632 ( 0.720 0.000 0.163) 0.738 4.657 ( -0.667 0.000 -0.253) 0.713 4.676 ( 2.052 0.000 0.918) 2.248 4.707 ( 1.418 0.000 0.119) 1.423 4.739 ( -0.678 0.000 0.595) 0.902 4.804 ( 0.638 0.000 0.135) 0.652 4.846 ( 2.143 0.000 0.211) 2.154 4.918 ( 0.652 0.000 -0.244) 0.696 4.922 ( -0.175 0.000 -0.345) 0.387 4.993 ( 1.995 0.000 -0.658) 2.100 5.017 ( 2.261 0.000 -0.873) 2.424 5.026 ( -1.072 0.000 1.905) 2.185 5.070 ( -2.281 0.000 2.558) 3.427 5.084 ( -0.480 0.000 0.165) 0.507 5.094 ( -0.287 0.000 -1.020) 1.060 5.180 ( 0.975 0.000 -0.196) 0.994 5.219 ( -0.273 0.000 0.320) 0.421 5.264 ( -0.509 0.000 0.356) 0.621 5.274 ( -1.041 0.000 0.248) 1.070 5.296 ( 0.698 0.000 0.863) 1.110 5.315 ( -1.102 0.000 -0.367) 1.162 5.341 ( 0.462 0.000 0.804) 0.927 5.384 ( 0.521 0.000 -0.158) 0.545 5.394 ( 0.637 0.000 0.408) 0.756 5.395 ( -0.061 0.000 -0.706) 0.709 5.427 ( 0.142 0.000 -0.254) 0.291 5.455 ( 0.311 0.000 -0.140) 0.341 5.492 ( 1.472 0.000 1.268) 1.943 5.508 ( 0.634 0.000 0.169) 0.656 5.529 ( 0.319 0.000 -0.063) 0.325 5.533 ( -1.928 0.000 0.950) 2.150 5.572 ( -0.289 0.000 -2.313) 2.331 5.591 ( 2.204 0.000 -1.107) 2.466 5.612 ( -1.885 0.000 1.375) 2.333 5.615 ( 0.472 0.000 -0.309) 0.564 5.656 ( -0.380 0.000 1.468) 1.516 5.706 ( 1.269 0.000 -0.429) 1.340 5.748 ( 0.374 0.000 0.891) 0.967 5.763 ( -0.758 0.000 -0.336) 0.829 5.767 ( 0.558 0.000 -1.736) 1.824 5.798 ( -0.678 0.000 0.793) 1.043 5.820 ( 0.641 0.000 -0.035) 0.642 5.832 ( -0.010 0.000 -1.633) 1.633 5.878 ( 0.820 0.000 -0.011) 0.820 5.908 ( -0.504 0.000 -0.628) 0.805 5.932 ( -0.071 0.000 -0.270) 0.280 5.973 ( 2.262 0.000 -0.318) 2.285 5.999 ( -1.146 0.000 -0.737) 1.362 6.049 ( -1.725 0.000 -1.336) 2.182 6.066 ( 0.113 0.000 0.380) 0.396 6.077 ( -1.340 0.000 -0.743) 1.532 6.085 ( 0.500 0.000 0.715) 0.873 6.141 ( 0.698 0.000 1.898) 2.022 6.156 ( -0.553 0.000 -0.813) 0.984 6.183 ( 1.045 0.000 3.162) 3.330 6.191 ( -1.842 0.000 -3.257) 3.742 6.242 ( 1.366 0.000 0.063) 1.367 6.283 ( -0.131 0.000 1.373) 1.379 6.294 ( -0.584 0.000 1.259) 1.388 6.307 ( 0.003 0.000 3.761) 3.761 6.352 ( -0.496 0.000 -3.080) 3.120 6.358 ( 0.591 0.000 -1.282) 1.412 6.366 ( -0.852 0.000 -1.523) 1.745 6.451 ( 0.242 0.000 0.183) 0.303 6.505 ( -0.826 0.000 -1.051) 1.337 6.545 ( 0.120 0.000 0.490) 0.504 6.626 ( 0.273 0.000 0.071) 0.282 6.633 ( 0.707 0.000 0.607) 0.932 6.873 ( 2.260 0.000 0.322) 2.283 6.916 ( 1.458 0.000 -0.146) 1.465 7.033 ( 0.584 0.000 -0.516) 0.779 7.064 ( 1.309 0.000 -0.365) 1.359 7.131 ( 1.003 0.000 0.939) 1.374 7.158 ( 0.424 0.000 1.811) 1.860 7.206 ( 2.027 0.000 -0.011) 2.027 7.223 ( -0.552 0.000 -1.471) 1.571 7.322 ( 0.528 0.000 0.044) 0.529 7.347 ( 0.383 0.000 0.137) 0.407 14.099 ( 0.428 0.000 0.916) 1.010 14.156 ( -1.532 0.000 -3.139) 3.493 14.169 ( 0.773 0.000 1.127) 1.367 14.196 ( -2.111 0.000 -2.671) 3.404 14.608 ( 5.008 0.000 3.327) 6.012 14.624 ( 4.724 0.000 -0.884) 4.806 14.671 ( 0.706 0.000 3.849) 3.913 14.754 ( -1.282 0.000 -2.652) 2.945 15.575 ( 3.075 0.000 0.981) 3.228 15.594 ( 1.769 0.000 -1.886) 2.586 15.805 ( -2.392 0.000 2.684) 3.595 15.830 ( -4.692 0.000 -1.894) 5.060 16.839 ( 0.199 0.000 0.075) 0.213 16.843 ( 0.121 0.000 0.013) 0.122 16.843 ( 0.122 0.000 0.045) 0.130 16.845 ( 0.117 0.000 -0.040) 0.124 16.871 ( -0.026 0.000 -0.167) 0.169 16.881 ( 0.038 0.000 -0.168) 0.172 16.887 ( 0.087 0.000 0.113) 0.143 16.895 ( 0.106 0.000 0.167) 0.198 30.879 ( -0.022 0.000 -0.017) 0.028 30.879 ( -0.010 0.000 0.012) 0.015 30.885 ( -0.086 0.000 0.092) 0.126 30.887 ( -0.192 0.000 -0.095) 0.214 ======================= Grid point 7 (5/22) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 0.000 17.280 0.000) 17.280 0.455 ( 0.000 19.993 0.000) 19.993 0.715 ( 0.000 16.682 0.000) 16.682 0.777 ( 0.000 -3.382 0.000) 3.382 0.889 ( 0.000 -16.439 0.000) 16.439 0.990 ( 0.000 2.494 0.000) 2.494 1.084 ( 0.000 -0.519 0.000) 0.519 1.125 ( 0.000 3.047 0.000) 3.047 1.165 ( 0.000 0.616 0.000) 0.616 1.330 ( 0.000 -14.696 0.000) 14.696 1.343 ( 0.000 2.695 0.000) 2.695 1.394 ( 0.000 -4.877 0.000) 4.877 1.412 ( 0.000 0.082 0.000) 0.082 1.507 ( 0.000 -6.490 0.000) 6.490 1.566 ( 0.000 10.143 0.000) 10.143 1.596 ( 0.000 3.592 0.000) 3.592 1.646 ( 0.000 1.079 0.000) 1.079 1.646 ( 0.000 -1.536 0.000) 1.536 1.698 ( 0.000 -0.714 0.000) 0.714 1.707 ( 0.000 -1.428 0.000) 1.428 1.708 ( 0.000 -2.360 0.000) 2.360 1.731 ( 0.000 -4.334 0.000) 4.334 1.789 ( 0.000 -0.072 0.000) 0.072 1.811 ( 0.000 -0.929 0.000) 0.929 1.833 ( 0.000 2.980 0.000) 2.980 1.896 ( 0.000 -3.386 0.000) 3.386 1.953 ( 0.000 2.501 0.000) 2.501 1.992 ( 0.000 -0.647 0.000) 0.647 2.025 ( 0.000 -1.933 0.000) 1.933 2.030 ( 0.000 -1.978 0.000) 1.978 2.069 ( 0.000 3.153 0.000) 3.153 2.136 ( 0.000 0.893 0.000) 0.893 2.157 ( 0.000 3.633 0.000) 3.633 2.165 ( 0.000 1.052 0.000) 1.052 2.224 ( 0.000 -1.249 0.000) 1.249 2.231 ( 0.000 -2.130 0.000) 2.130 2.275 ( 0.000 1.491 0.000) 1.491 2.296 ( 0.000 2.784 0.000) 2.784 2.306 ( 0.000 0.544 0.000) 0.544 2.331 ( 0.000 3.195 0.000) 3.195 2.374 ( 0.000 4.644 0.000) 4.644 2.411 ( 0.000 -2.890 0.000) 2.890 2.435 ( 0.000 -1.020 0.000) 1.020 2.497 ( 0.000 -1.237 0.000) 1.237 2.513 ( 0.000 1.232 0.000) 1.232 2.517 ( 0.000 -0.489 0.000) 0.489 2.530 ( 0.000 1.889 0.000) 1.889 2.556 ( 0.000 -1.235 0.000) 1.235 2.565 ( 0.000 -1.711 0.000) 1.711 2.603 ( 0.000 -2.656 0.000) 2.656 2.668 ( 0.000 -4.832 0.000) 4.832 2.670 ( 0.000 0.311 0.000) 0.311 2.771 ( 0.000 -0.905 0.000) 0.905 2.771 ( 0.000 -2.474 0.000) 2.474 2.843 ( 0.000 2.436 0.000) 2.436 2.843 ( 0.000 2.799 0.000) 2.799 2.880 ( 0.000 3.848 0.000) 3.848 2.887 ( 0.000 -1.954 0.000) 1.954 2.898 ( 0.000 -1.010 0.000) 1.010 2.952 ( 0.000 -0.125 0.000) 0.125 3.036 ( 0.000 1.238 0.000) 1.238 3.067 ( 0.000 -1.607 0.000) 1.607 3.098 ( 0.000 -0.939 0.000) 0.939 3.122 ( 0.000 -2.604 0.000) 2.604 3.200 ( 0.000 1.466 0.000) 1.466 3.222 ( 0.000 0.033 0.000) 0.033 3.255 ( 0.000 0.609 0.000) 0.609 3.300 ( 0.000 -2.217 0.000) 2.217 3.338 ( 0.000 -0.800 0.000) 0.800 3.339 ( 0.000 0.338 0.000) 0.338 3.379 ( 0.000 1.598 0.000) 1.598 3.433 ( 0.000 -1.869 0.000) 1.869 3.468 ( 0.000 2.056 0.000) 2.056 3.483 ( 0.000 1.168 0.000) 1.168 3.539 ( 0.000 0.831 0.000) 0.831 3.555 ( 0.000 -0.448 0.000) 0.448 3.602 ( 0.000 -0.479 0.000) 0.479 3.629 ( 0.000 -0.463 0.000) 0.463 3.639 ( 0.000 1.303 0.000) 1.303 3.653 ( 0.000 -0.753 0.000) 0.753 3.677 ( 0.000 -2.299 0.000) 2.299 3.707 ( 0.000 -3.094 0.000) 3.094 3.721 ( 0.000 0.928 0.000) 0.928 3.761 ( 0.000 -0.666 0.000) 0.666 3.822 ( 0.000 -0.347 0.000) 0.347 3.829 ( 0.000 0.032 0.000) 0.032 3.866 ( 0.000 -1.300 0.000) 1.300 3.889 ( 0.000 -3.037 0.000) 3.037 3.894 ( 0.000 0.414 0.000) 0.414 3.910 ( 0.000 -1.565 0.000) 1.565 3.940 ( 0.000 1.628 0.000) 1.628 3.953 ( 0.000 -1.392 0.000) 1.392 4.010 ( 0.000 0.184 0.000) 0.184 4.012 ( 0.000 0.711 0.000) 0.711 4.029 ( 0.000 -0.624 0.000) 0.624 4.044 ( 0.000 -0.567 0.000) 0.567 4.098 ( 0.000 0.517 0.000) 0.517 4.098 ( 0.000 0.348 0.000) 0.348 4.122 ( 0.000 -0.350 0.000) 0.350 4.123 ( 0.000 0.085 0.000) 0.085 4.146 ( 0.000 0.994 0.000) 0.994 4.147 ( 0.000 1.469 0.000) 1.469 4.173 ( 0.000 3.212 0.000) 3.212 4.198 ( 0.000 0.759 0.000) 0.759 4.252 ( 0.000 -0.408 0.000) 0.408 4.268 ( 0.000 -1.740 0.000) 1.740 4.303 ( 0.000 1.580 0.000) 1.580 4.316 ( 0.000 4.184 0.000) 4.184 4.348 ( 0.000 4.540 0.000) 4.540 4.480 ( 0.000 -2.254 0.000) 2.254 4.492 ( 0.000 -0.676 0.000) 0.676 4.497 ( 0.000 -0.579 0.000) 0.579 4.532 ( 0.000 -1.566 0.000) 1.566 4.548 ( 0.000 -3.228 0.000) 3.228 4.606 ( 0.000 1.239 0.000) 1.239 4.625 ( 0.000 0.115 0.000) 0.115 4.749 ( 0.000 -0.377 0.000) 0.377 4.751 ( 0.000 0.117 0.000) 0.117 4.765 ( 0.000 0.624 0.000) 0.624 4.797 ( 0.000 -0.317 0.000) 0.317 4.830 ( 0.000 0.976 0.000) 0.976 4.854 ( 0.000 -0.614 0.000) 0.614 4.875 ( 0.000 -2.739 0.000) 2.739 4.883 ( 0.000 -1.989 0.000) 1.989 4.989 ( 0.000 0.863 0.000) 0.863 5.010 ( 0.000 -0.725 0.000) 0.725 5.130 ( 0.000 0.910 0.000) 0.910 5.146 ( 0.000 0.011 0.000) 0.011 5.157 ( 0.000 0.596 0.000) 0.596 5.160 ( 0.000 1.153 0.000) 1.153 5.198 ( 0.000 4.379 0.000) 4.379 5.248 ( 0.000 -0.721 0.000) 0.721 5.272 ( 0.000 -0.846 0.000) 0.846 5.277 ( 0.000 -0.492 0.000) 0.492 5.301 ( 0.000 -0.745 0.000) 0.745 5.318 ( 0.000 1.350 0.000) 1.350 5.349 ( 0.000 -1.014 0.000) 1.014 5.353 ( 0.000 -3.433 0.000) 3.433 5.399 ( 0.000 0.278 0.000) 0.278 5.409 ( 0.000 -0.499 0.000) 0.499 5.420 ( 0.000 3.142 0.000) 3.142 5.451 ( 0.000 0.212 0.000) 0.212 5.452 ( 0.000 1.592 0.000) 1.592 5.482 ( 0.000 -0.575 0.000) 0.575 5.534 ( 0.000 0.279 0.000) 0.279 5.547 ( 0.000 -1.310 0.000) 1.310 5.569 ( 0.000 2.925 0.000) 2.925 5.585 ( 0.000 0.712 0.000) 0.712 5.642 ( 0.000 -0.955 0.000) 0.955 5.656 ( 0.000 0.955 0.000) 0.955 5.667 ( 0.000 -0.670 0.000) 0.670 5.721 ( 0.000 -2.728 0.000) 2.728 5.747 ( 0.000 0.397 0.000) 0.397 5.773 ( 0.000 -0.542 0.000) 0.542 5.800 ( 0.000 -1.560 0.000) 1.560 5.815 ( 0.000 -3.397 0.000) 3.397 5.854 ( 0.000 1.778 0.000) 1.778 5.868 ( 0.000 1.668 0.000) 1.668 5.893 ( 0.000 -1.063 0.000) 1.063 5.906 ( 0.000 -1.541 0.000) 1.541 5.941 ( 0.000 3.565 0.000) 3.565 5.958 ( 0.000 1.791 0.000) 1.791 6.045 ( 0.000 -1.353 0.000) 1.353 6.070 ( 0.000 -3.303 0.000) 3.303 6.104 ( 0.000 1.659 0.000) 1.659 6.115 ( 0.000 1.097 0.000) 1.097 6.157 ( 0.000 -0.180 0.000) 0.180 6.179 ( 0.000 -2.747 0.000) 2.747 6.228 ( 0.000 -0.186 0.000) 0.186 6.232 ( 0.000 -0.810 0.000) 0.810 6.266 ( 0.000 2.472 0.000) 2.472 6.274 ( 0.000 0.598 0.000) 0.598 6.304 ( 0.000 0.168 0.000) 0.168 6.320 ( 0.000 -0.265 0.000) 0.265 6.322 ( 0.000 0.866 0.000) 0.866 6.359 ( 0.000 -2.652 0.000) 2.652 6.402 ( 0.000 1.474 0.000) 1.474 6.426 ( 0.000 0.031 0.000) 0.031 6.526 ( 0.000 0.397 0.000) 0.397 6.529 ( 0.000 1.057 0.000) 1.057 6.564 ( 0.000 2.337 0.000) 2.337 6.640 ( 0.000 -3.055 0.000) 3.055 6.737 ( 0.000 1.394 0.000) 1.394 6.760 ( 0.000 -0.516 0.000) 0.516 6.928 ( 0.000 1.679 0.000) 1.679 6.949 ( 0.000 -0.299 0.000) 0.299 7.058 ( 0.000 0.704 0.000) 0.704 7.068 ( 0.000 1.105 0.000) 1.105 7.074 ( 0.000 -0.638 0.000) 0.638 7.117 ( 0.000 -2.846 0.000) 2.846 7.273 ( 0.000 1.476 0.000) 1.476 7.296 ( 0.000 -0.588 0.000) 0.588 14.013 ( 0.000 0.377 0.000) 0.377 14.023 ( 0.000 -0.412 0.000) 0.412 14.182 ( 0.000 0.589 0.000) 0.589 14.197 ( 0.000 -0.623 0.000) 0.623 14.263 ( 0.000 1.459 0.000) 1.459 14.299 ( 0.000 -1.458 0.000) 1.458 14.483 ( 0.000 -0.538 0.000) 0.538 14.521 ( 0.000 -3.504 0.000) 3.504 15.689 ( 0.000 7.553 0.000) 7.553 15.808 ( 0.000 -2.385 0.000) 2.385 16.269 ( 0.000 4.652 0.000) 4.652 16.382 ( 0.000 -4.601 0.000) 4.601 16.816 ( 0.000 -0.144 0.000) 0.144 16.816 ( 0.000 -0.193 0.000) 0.193 16.835 ( 0.000 0.163 0.000) 0.163 16.836 ( 0.000 0.064 0.000) 0.064 16.870 ( 0.000 -0.112 0.000) 0.112 16.871 ( 0.000 -0.138 0.000) 0.138 16.885 ( 0.000 0.263 0.000) 0.263 16.886 ( 0.000 0.228 0.000) 0.228 30.866 ( 0.000 -0.347 0.000) 0.347 30.871 ( 0.000 -0.673 0.000) 0.673 30.906 ( 0.000 0.804 0.000) 0.804 30.915 ( 0.000 0.108 0.000) 0.108 ======================= Grid point 8 (6/22) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 8.567 11.875 7.886) 16.632 0.586 ( 11.138 13.489 6.560) 18.683 0.830 ( 4.244 -10.636 3.887) 12.093 0.914 ( 2.682 -11.248 1.676) 11.684 1.002 ( 5.196 -1.104 -3.972) 6.633 1.017 ( 17.999 10.856 5.202) 21.654 1.083 ( 0.456 4.016 5.124) 6.527 1.133 ( 1.805 1.116 -3.072) 3.733 1.202 ( 6.615 1.318 -1.486) 6.907 1.327 ( -0.040 -2.726 -4.702) 5.435 1.343 ( 2.607 -0.017 -4.043) 4.811 1.451 ( 8.915 -5.530 4.310) 11.341 1.471 ( -1.027 -0.960 5.671) 5.843 1.524 ( 0.040 -2.452 2.050) 3.196 1.577 ( 2.113 1.740 0.655) 2.814 1.606 ( -1.487 2.922 1.912) 3.795 1.647 ( 2.932 -0.951 -1.975) 3.661 1.667 ( 1.376 0.016 -1.338) 1.919 1.698 ( -0.873 -0.748 2.116) 2.408 1.705 ( 1.346 -1.095 1.194) 2.106 1.746 ( 0.113 -0.682 2.118) 2.228 1.757 ( 0.031 -1.584 2.425) 2.897 1.789 ( 0.911 0.626 -0.879) 1.412 1.825 ( -0.896 0.975 1.184) 1.776 1.849 ( 2.699 -0.170 3.515) 4.435 1.900 ( -5.411 0.876 -1.484) 5.679 1.927 ( -2.954 -0.904 -0.821) 3.196 1.939 ( 3.726 -3.786 -0.745) 5.365 2.025 ( -0.341 1.358 1.514) 2.062 2.061 ( 0.004 -0.964 0.786) 1.243 2.087 ( 2.566 4.463 -3.143) 6.032 2.099 ( -0.905 3.695 -2.710) 4.671 2.142 ( -4.192 0.365 -3.104) 5.229 2.157 ( 0.312 0.793 -0.378) 0.932 2.187 ( 1.759 0.295 -2.232) 2.857 2.215 ( -4.082 1.750 -1.834) 4.805 2.232 ( -0.074 -1.532 -3.106) 3.464 2.252 ( -1.445 -1.488 2.538) 3.278 2.310 ( -0.172 1.753 2.135) 2.768 2.335 ( 0.120 0.333 -0.211) 0.412 2.358 ( -0.224 3.315 -1.082) 3.495 2.380 ( -3.281 -1.681 -0.992) 3.818 2.397 ( -3.758 -1.102 -3.297) 5.120 2.461 ( -2.066 -1.064 -0.300) 2.343 2.495 ( 1.911 0.950 -3.003) 3.684 2.509 ( -2.949 -1.214 -1.004) 3.344 2.525 ( 1.264 0.110 -1.753) 2.164 2.534 ( 0.842 0.797 0.585) 1.299 2.569 ( 0.359 -0.346 2.071) 2.130 2.628 ( 0.530 -2.068 1.575) 2.653 2.644 ( -0.682 2.426 -0.086) 2.521 2.686 ( 2.431 -5.702 -1.127) 6.300 2.775 ( -0.343 -0.138 -1.657) 1.698 2.790 ( -3.150 4.461 -2.241) 5.903 2.807 ( 2.665 -1.302 0.557) 3.018 2.840 ( -1.602 0.681 -1.035) 2.026 2.875 ( -2.394 -2.452 -0.539) 3.469 2.901 ( 0.907 -2.014 0.437) 2.251 2.937 ( 4.684 1.204 -1.347) 5.021 2.956 ( 2.060 0.613 0.468) 2.200 3.047 ( -0.677 0.620 -0.742) 1.180 3.058 ( -0.546 -0.150 -0.352) 0.667 3.071 ( 0.414 0.275 -3.318) 3.355 3.118 ( 1.988 -3.977 -4.049) 6.014 3.194 ( -0.504 2.429 2.059) 3.223 3.237 ( 0.060 0.880 2.659) 2.802 3.271 ( -0.541 1.241 0.104) 1.357 3.316 ( -1.150 -1.635 2.780) 3.424 3.326 ( -0.668 0.182 2.336) 2.436 3.340 ( 0.569 -0.147 0.112) 0.598 3.433 ( -2.824 1.237 1.284) 3.340 3.436 ( -1.271 1.272 3.448) 3.888 3.449 ( 0.030 0.312 0.922) 0.974 3.475 ( 0.512 -2.298 1.016) 2.564 3.519 ( -2.372 1.959 0.295) 3.090 3.548 ( -1.884 -1.089 0.626) 2.264 3.570 ( -3.407 0.387 -0.711) 3.502 3.584 ( -1.030 -1.635 1.567) 2.488 3.616 ( -1.933 0.966 1.201) 2.472 3.655 ( -0.824 -1.073 -0.324) 1.391 3.663 ( -0.564 -1.481 -0.389) 1.632 3.686 ( -0.708 -2.415 -1.443) 2.901 3.733 ( -0.887 0.159 0.430) 0.999 3.778 ( -2.482 -0.597 -0.363) 2.578 3.786 ( 0.269 -0.272 0.242) 0.452 3.814 ( -1.775 -1.763 -1.068) 2.720 3.844 ( -0.785 -0.030 -1.179) 1.417 3.854 ( -1.507 -1.245 0.323) 1.981 3.890 ( -2.287 -0.355 -2.945) 3.746 3.900 ( -2.281 -1.031 -2.405) 3.471 3.931 ( -1.254 -0.029 -0.685) 1.429 3.940 ( -5.035 0.262 -0.542) 5.070 3.963 ( -0.203 -0.507 -0.110) 0.557 3.996 ( -0.468 -2.664 -1.202) 2.960 4.026 ( -0.766 1.049 0.563) 1.416 4.035 ( -1.282 0.419 0.681) 1.511 4.048 ( -4.565 1.616 -0.507) 4.869 4.080 ( -4.218 -1.060 1.918) 4.753 4.112 ( 0.371 0.912 -0.856) 1.304 4.123 ( 3.009 -0.526 0.571) 3.108 4.166 ( 2.517 0.138 -0.382) 2.550 4.173 ( 1.192 0.580 0.145) 1.333 4.191 ( 1.459 1.265 -0.343) 1.961 4.224 ( 2.357 0.056 -0.301) 2.377 4.244 ( -0.278 2.613 1.476) 3.014 4.307 ( 0.840 -1.027 3.460) 3.706 4.337 ( 2.129 2.691 -0.404) 3.455 4.341 ( 2.550 3.625 -2.539) 5.108 4.367 ( 1.225 3.245 -0.003) 3.469 4.489 ( -0.344 -2.715 -0.438) 2.771 4.495 ( -0.520 -1.035 0.112) 1.163 4.499 ( -0.831 -0.783 1.940) 2.251 4.525 ( 3.296 -0.369 0.528) 3.359 4.569 ( 1.722 -2.312 0.600) 2.944 4.621 ( -0.173 3.223 -0.482) 3.263 4.636 ( 1.074 -0.120 0.688) 1.281 4.710 ( -1.665 0.403 -1.496) 2.275 4.736 ( -1.680 -0.881 -2.086) 2.820 4.767 ( -1.212 -0.694 0.828) 1.623 4.774 ( -0.532 -0.192 -0.852) 1.022 4.785 ( -1.568 -1.344 0.089) 2.067 4.813 ( -3.078 -2.257 -1.656) 4.160 4.890 ( 1.727 -0.299 0.910) 1.975 4.899 ( 1.037 -1.105 0.740) 1.686 5.004 ( -0.118 0.032 -1.869) 1.873 5.029 ( 1.390 -2.007 -0.645) 2.525 5.108 ( -1.888 1.885 1.619) 3.121 5.130 ( -3.007 0.202 1.683) 3.452 5.173 ( 0.485 0.906 -0.621) 1.200 5.183 ( -1.149 0.169 2.431) 2.694 5.202 ( 0.885 0.734 -0.792) 1.396 5.208 ( -1.124 0.137 -0.163) 1.144 5.278 ( 1.751 0.207 -0.399) 1.808 5.292 ( 1.082 -1.182 0.135) 1.608 5.309 ( 0.307 -0.178 0.745) 0.825 5.345 ( 0.634 -1.236 0.677) 1.546 5.360 ( 0.568 0.508 -0.061) 0.764 5.372 ( 0.617 -0.401 0.451) 0.864 5.407 ( -0.124 -0.184 2.149) 2.160 5.425 ( 0.278 0.627 1.651) 1.788 5.437 ( 2.567 0.685 -1.266) 2.943 5.444 ( -0.034 -0.286 -0.713) 0.769 5.457 ( 2.064 -0.289 -0.300) 2.105 5.464 ( -0.240 -0.943 0.807) 1.264 5.528 ( 1.614 -0.132 -2.413) 2.906 5.542 ( -0.282 -1.004 0.541) 1.175 5.582 ( 0.949 2.688 -0.585) 2.910 5.607 ( 0.516 1.522 0.836) 1.811 5.630 ( 0.771 0.500 -0.389) 0.998 5.658 ( 0.561 0.072 -0.296) 0.638 5.667 ( -1.917 -0.793 -0.338) 2.102 5.737 ( 0.998 -4.101 -0.253) 4.229 5.746 ( -0.107 -0.205 -0.033) 0.233 5.766 ( 0.307 -0.957 0.038) 1.006 5.806 ( -0.332 -0.596 -0.611) 0.916 5.842 ( 1.381 -1.669 0.126) 2.170 5.862 ( 1.024 1.831 -1.809) 2.770 5.876 ( 0.708 1.142 1.965) 2.380 5.898 ( 1.589 0.170 -1.130) 1.957 5.911 ( -0.179 -2.019 2.005) 2.851 5.945 ( 0.067 1.952 -0.656) 2.060 5.962 ( 0.821 1.216 0.536) 1.562 6.023 ( -2.466 -0.817 1.373) 2.938 6.055 ( -1.870 -0.530 0.409) 1.986 6.083 ( 0.758 -0.799 0.912) 1.430 6.125 ( 0.530 -0.823 -0.639) 1.169 6.147 ( -0.383 -0.087 -0.625) 0.738 6.166 ( -0.626 -0.572 -2.042) 2.211 6.205 ( -0.494 1.018 -2.173) 2.449 6.227 ( -2.166 1.484 1.890) 3.235 6.253 ( -0.564 -0.475 -0.318) 0.803 6.273 ( -0.426 -0.316 2.433) 2.491 6.304 ( 0.340 0.646 -0.162) 0.747 6.323 ( -0.134 -0.701 -0.615) 0.942 6.363 ( 2.216 -0.279 -1.535) 2.710 6.376 ( -0.490 -0.547 -0.024) 0.735 6.415 ( 0.837 1.490 0.270) 1.731 6.439 ( -0.479 -0.222 2.150) 2.214 6.523 ( 0.802 0.061 0.305) 0.860 6.535 ( -0.207 -0.074 0.628) 0.665 6.600 ( 1.911 2.403 0.271) 3.083 6.643 ( 0.493 -1.130 -0.515) 1.336 6.737 ( 3.088 2.931 -0.137) 4.260 6.803 ( 3.584 -3.089 -0.422) 4.750 6.959 ( 2.072 0.828 1.254) 2.560 6.976 ( 2.582 -0.376 0.211) 2.618 7.036 ( -0.932 0.055 0.943) 1.327 7.058 ( 0.142 -1.188 0.004) 1.196 7.148 ( 3.979 0.782 0.770) 4.127 7.197 ( 6.818 -4.178 -0.028) 7.997 7.274 ( 0.480 1.229 -0.237) 1.340 7.295 ( 0.375 -0.576 -0.636) 0.937 14.041 ( 0.356 0.444 3.511) 3.557 14.056 ( 1.092 -0.797 3.563) 3.810 14.278 ( 7.361 0.348 2.105) 7.664 14.296 ( 4.971 0.933 -1.174) 5.192 14.350 ( 7.736 -3.946 -0.196) 8.687 14.356 ( 8.958 -3.785 1.834) 9.896 14.446 ( -0.647 -1.526 -3.108) 3.523 14.472 ( -3.226 -3.664 -0.840) 4.953 15.691 ( -0.142 7.660 0.583) 7.683 15.809 ( -2.119 -2.419 3.773) 4.957 16.081 ( -17.216 13.206 -10.332) 24.032 16.161 ( -8.519 1.178 -4.558) 9.733 16.820 ( 0.313 -0.141 0.267) 0.435 16.821 ( 0.319 -0.239 0.325) 0.515 16.841 ( 0.451 0.178 -0.094) 0.494 16.841 ( 0.389 0.179 0.024) 0.429 16.871 ( 0.083 -0.147 0.027) 0.171 16.872 ( 0.072 -0.187 0.062) 0.210 16.887 ( 0.168 0.307 0.074) 0.357 16.889 ( 0.249 0.144 -0.118) 0.311 30.866 ( 0.039 -0.305 0.003) 0.308 30.870 ( 0.029 -0.635 -0.094) 0.642 30.903 ( -0.353 0.665 0.052) 0.755 30.910 ( -0.451 0.120 -0.101) 0.477 ======================= Grid point 9 (7/22) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 7.067 3.544 4.729) 9.212 0.854 ( 11.078 6.752 4.655) 13.783 0.894 ( 1.655 -6.709 2.480) 7.342 1.022 ( 7.039 -0.804 -3.929) 8.101 1.039 ( 5.434 -5.592 0.983) 7.858 1.093 ( 2.098 -4.057 -1.935) 4.960 1.167 ( 4.623 5.843 2.822) 7.967 1.259 ( 4.650 0.044 -3.105) 5.592 1.286 ( 0.421 -1.251 -0.707) 1.497 1.327 ( -0.081 -6.175 2.038) 6.503 1.477 ( 0.938 4.977 0.872) 5.139 1.482 ( 6.950 3.874 2.654) 8.388 1.521 ( 0.379 1.388 -0.585) 1.553 1.557 ( -0.867 -0.167 -0.790) 1.185 1.618 ( -1.352 -0.002 -2.435) 2.785 1.630 ( 2.986 -0.456 0.821) 3.130 1.666 ( -0.159 -0.508 0.481) 0.717 1.671 ( -0.112 -0.685 -1.374) 1.539 1.703 ( -1.307 0.227 1.195) 1.786 1.719 ( -0.567 -2.090 0.041) 2.166 1.742 ( -1.711 2.978 3.716) 5.060 1.787 ( 4.825 3.096 0.396) 5.746 1.806 ( 0.247 0.102 4.844) 4.852 1.827 ( -3.729 -0.658 -1.079) 3.937 1.868 ( -2.152 1.547 -1.670) 3.133 1.901 ( 3.416 -2.588 -0.641) 4.333 1.911 ( 0.267 -1.689 2.511) 3.038 1.922 ( 0.413 -0.845 -0.163) 0.954 2.030 ( 2.094 1.008 0.262) 2.339 2.045 ( -1.212 0.423 -0.805) 1.515 2.072 ( 3.180 -0.303 0.492) 3.232 2.106 ( 2.685 -0.600 1.332) 3.057 2.129 ( 1.345 1.444 -1.753) 2.639 2.153 ( 2.908 0.890 -1.183) 3.263 2.185 ( -0.743 -0.427 -2.148) 2.312 2.200 ( 1.407 -0.054 0.263) 1.433 2.232 ( 0.644 0.333 1.966) 2.095 2.258 ( -1.860 -0.794 0.014) 2.023 2.277 ( 0.909 3.123 -2.127) 3.886 2.305 ( 0.286 0.182 -0.117) 0.358 2.349 ( -2.661 0.672 3.137) 4.168 2.384 ( 2.009 -1.400 2.094) 3.222 2.422 ( 2.676 -1.000 0.387) 2.882 2.429 ( 0.189 -0.332 -1.498) 1.546 2.464 ( -0.539 2.537 0.659) 2.676 2.498 ( 1.600 4.032 0.905) 4.431 2.533 ( 1.545 -2.006 -0.578) 2.597 2.570 ( 0.338 -1.263 2.611) 2.920 2.608 ( 2.549 1.519 -2.597) 3.943 2.642 ( 2.835 0.089 -1.356) 3.143 2.663 ( 3.337 0.737 -0.548) 3.462 2.706 ( -1.941 1.402 -0.967) 2.583 2.730 ( 0.496 -1.877 -2.986) 3.562 2.752 ( 0.549 -4.927 -1.132) 5.085 2.787 ( -0.672 -0.632 0.105) 0.929 2.837 ( 0.312 0.462 -1.493) 1.594 2.847 ( 0.170 -1.883 0.412) 1.935 2.903 ( -0.361 -2.241 -0.989) 2.476 2.952 ( -2.093 1.925 -2.934) 4.086 2.993 ( 1.898 -0.264 -0.945) 2.136 3.026 ( -0.239 0.655 0.433) 0.820 3.030 ( -0.637 -0.882 -0.152) 1.099 3.069 ( 1.366 1.898 -0.946) 2.522 3.125 ( 0.621 -1.580 -0.059) 1.699 3.187 ( -0.818 2.759 -2.491) 3.806 3.211 ( -3.975 3.118 -1.896) 5.396 3.285 ( 1.151 -1.623 2.533) 3.221 3.303 ( -4.073 -1.659 3.361) 5.535 3.335 ( 0.410 0.308 -1.305) 1.402 3.364 ( 1.784 -2.189 0.712) 2.913 3.388 ( -3.834 -0.758 2.120) 4.446 3.393 ( -4.141 -1.340 3.004) 5.288 3.462 ( -1.839 1.864 -1.105) 2.842 3.478 ( -1.338 0.563 0.407) 1.507 3.500 ( -0.140 -0.424 0.438) 0.625 3.520 ( -2.182 1.069 0.742) 2.540 3.529 ( -1.275 -1.774 -0.678) 2.288 3.583 ( -1.225 -1.196 2.134) 2.736 3.604 ( -1.526 -1.192 0.380) 1.973 3.624 ( -4.148 -1.846 -1.083) 4.668 3.634 ( -1.648 -1.018 -1.867) 2.690 3.651 ( -0.842 -1.152 -0.049) 1.428 3.699 ( -1.232 -0.505 -0.882) 1.597 3.726 ( -2.316 -2.059 -3.543) 4.707 3.743 ( -5.298 0.835 0.757) 5.417 3.751 ( -6.088 -0.606 0.630) 6.150 3.768 ( -5.189 1.175 -1.686) 5.581 3.805 ( -3.331 -1.553 -1.626) 4.019 3.823 ( -1.443 0.488 -0.699) 1.676 3.843 ( -1.932 -0.666 0.315) 2.067 3.871 ( -0.804 2.602 -0.491) 2.767 3.918 ( 1.055 -1.109 -0.820) 1.737 3.953 ( -2.001 -0.207 1.201) 2.343 3.967 ( -1.128 -1.157 0.191) 1.627 4.014 ( 0.651 0.593 0.148) 0.893 4.034 ( -0.492 -0.768 -0.080) 0.916 4.044 ( 1.318 0.819 0.356) 1.592 4.075 ( 2.143 -1.202 1.766) 3.026 4.108 ( -0.954 1.008 0.663) 1.538 4.138 ( -1.334 -0.897 0.723) 1.762 4.161 ( 0.658 1.075 -2.492) 2.793 4.214 ( 2.241 -2.094 -0.769) 3.161 4.228 ( -0.097 1.079 0.132) 1.092 4.239 ( 0.332 0.629 2.394) 2.497 4.267 ( -0.343 4.190 1.783) 4.566 4.308 ( -1.988 1.742 -0.161) 2.648 4.335 ( -1.477 4.568 -0.373) 4.816 4.366 ( 2.270 -0.502 -1.639) 2.844 4.381 ( 0.958 -0.021 0.286) 1.000 4.443 ( -2.385 -2.783 -2.300) 4.328 4.490 ( -1.372 0.737 0.167) 1.566 4.513 ( -0.942 -0.946 1.516) 2.020 4.591 ( -0.976 0.362 -1.538) 1.858 4.605 ( 2.430 -0.704 0.886) 2.680 4.615 ( 0.108 0.214 -0.406) 0.471 4.625 ( 1.324 -0.311 -0.189) 1.373 4.682 ( -0.522 0.662 -0.054) 0.845 4.707 ( -0.713 2.004 -0.814) 2.277 4.711 ( -0.899 -2.112 -0.168) 2.301 4.774 ( 0.364 -1.704 0.420) 1.792 4.791 ( 2.251 -0.410 -0.338) 2.313 4.822 ( 2.350 -4.126 0.850) 4.824 4.929 ( 1.910 0.778 0.683) 2.172 4.941 ( 2.029 -0.390 1.737) 2.699 4.986 ( 0.407 0.526 -1.122) 1.304 5.025 ( -0.737 -2.574 0.163) 2.682 5.094 ( -1.208 0.176 0.005) 1.221 5.097 ( -1.535 1.449 -0.132) 2.115 5.117 ( -2.888 -0.098 -0.578) 2.947 5.157 ( -1.964 -1.849 -0.212) 2.706 5.210 ( -0.254 1.043 1.488) 1.835 5.240 ( 0.980 -1.398 1.592) 2.335 5.290 ( 0.126 1.222 -0.364) 1.281 5.315 ( -0.190 -0.490 0.448) 0.691 5.343 ( 2.233 1.710 1.532) 3.203 5.355 ( 0.340 0.535 -0.416) 0.758 5.366 ( -0.776 0.650 0.204) 1.032 5.382 ( 1.811 0.006 0.748) 1.959 5.417 ( 0.509 -0.163 -0.370) 0.651 5.435 ( 0.335 -1.278 0.374) 1.373 5.446 ( 0.728 2.117 0.449) 2.283 5.453 ( 1.174 0.755 -0.615) 1.525 5.506 ( 1.415 -0.851 0.237) 1.668 5.510 ( 2.588 0.787 0.296) 2.721 5.536 ( -0.170 -1.043 1.451) 1.795 5.555 ( 1.445 -0.818 -0.462) 1.723 5.582 ( 0.235 0.436 -0.918) 1.043 5.609 ( -1.555 0.005 -0.688) 1.700 5.630 ( -0.149 0.375 0.711) 0.817 5.645 ( 0.510 -0.406 0.733) 0.981 5.675 ( 1.846 0.416 -0.771) 2.044 5.727 ( -0.440 -3.524 -1.126) 3.726 5.756 ( 0.412 0.745 0.067) 0.854 5.774 ( 0.680 -0.290 -0.500) 0.893 5.800 ( 0.119 1.488 0.005) 1.493 5.825 ( -0.538 0.221 -0.568) 0.813 5.865 ( 0.172 0.303 -1.704) 1.740 5.895 ( 0.566 -0.275 -1.215) 1.368 5.916 ( 0.182 0.400 0.218) 0.490 5.930 ( 0.998 -0.120 -0.018) 1.006 5.941 ( 0.663 0.394 -0.338) 0.843 5.991 ( 1.163 -2.141 1.488) 2.855 6.029 ( 0.253 -0.637 2.188) 2.293 6.037 ( -1.118 -0.762 0.067) 1.354 6.099 ( 0.844 1.892 -0.270) 2.089 6.120 ( -0.035 -0.028 -2.278) 2.278 6.141 ( 0.540 1.198 0.871) 1.577 6.158 ( 0.392 -0.071 0.965) 1.044 6.195 ( 0.006 -0.841 1.597) 1.805 6.213 ( -2.282 -0.636 0.003) 2.368 6.231 ( -1.206 1.472 -0.243) 1.918 6.268 ( -1.080 -1.145 -0.732) 1.736 6.294 ( -1.596 0.739 -0.124) 1.764 6.308 ( -0.468 -0.303 1.266) 1.383 6.350 ( -0.015 -0.114 -2.450) 2.452 6.365 ( 0.080 -0.828 -1.884) 2.059 6.417 ( -0.901 1.153 -0.806) 1.671 6.443 ( -0.075 -0.064 0.543) 0.552 6.537 ( 0.481 0.582 0.210) 0.784 6.560 ( 2.039 -1.282 1.196) 2.689 6.605 ( -0.590 3.134 -0.356) 3.209 6.642 ( -0.252 -0.032 -0.125) 0.283 6.823 ( 5.298 1.981 0.396) 5.670 6.868 ( 4.113 -1.430 -0.284) 4.364 7.010 ( 2.631 -0.839 0.486) 2.804 7.014 ( 2.000 -0.934 -0.351) 2.235 7.056 ( 0.870 -0.992 0.980) 1.643 7.069 ( 1.140 -1.708 0.855) 2.224 7.218 ( 3.114 2.983 0.635) 4.359 7.266 ( 2.067 0.566 -0.897) 2.323 7.296 ( 1.427 -1.822 0.339) 2.339 7.303 ( 1.350 -0.885 0.039) 1.614 14.083 ( 0.992 1.037 2.586) 2.958 14.111 ( 1.457 -1.213 2.821) 3.399 14.261 ( -2.671 1.425 -6.385) 7.067 14.292 ( -4.219 -1.188 -6.439) 7.789 14.446 ( 7.879 0.494 2.738) 8.356 14.504 ( 7.922 -0.584 1.186) 8.032 14.508 ( 5.091 -3.685 3.137) 7.024 14.584 ( 7.881 -8.197 2.319) 11.605 15.694 ( -0.254 7.643 0.607) 7.671 15.796 ( -5.624 8.404 -1.814) 10.273 15.813 ( -4.518 3.011 1.764) 5.709 15.962 ( -8.389 -2.153 -4.304) 9.672 16.829 ( 0.371 -0.099 0.235) 0.451 16.830 ( 0.368 -0.221 0.211) 0.478 16.846 ( 0.365 0.220 -0.129) 0.445 16.847 ( 0.322 0.215 -0.057) 0.391 16.872 ( 0.025 -0.117 -0.169) 0.207 16.873 ( 0.063 -0.236 -0.090) 0.261 16.892 ( 0.205 0.251 0.030) 0.326 16.892 ( 0.178 0.193 0.201) 0.330 30.869 ( 0.283 -0.299 0.073) 0.418 30.871 ( 0.215 -0.444 -0.104) 0.504 30.896 ( -0.560 0.377 0.084) 0.680 30.899 ( -0.647 0.119 -0.109) 0.667 ======================= Grid point 10 (8/22) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 1.624 -0.390 -0.606) 1.776 0.940 ( 1.458 -7.305 0.424) 7.461 1.019 ( 3.871 3.843 1.762) 5.732 1.105 ( 4.544 1.757 0.496) 4.897 1.129 ( 2.287 -4.401 -0.461) 4.981 1.162 ( 5.282 -1.700 3.229) 6.420 1.245 ( 3.321 3.041 2.012) 4.932 1.268 ( 1.840 2.468 -1.207) 3.307 1.314 ( -1.075 0.406 -4.179) 4.334 1.377 ( 3.813 -2.411 0.097) 4.512 1.438 ( -6.516 1.151 -1.518) 6.789 1.451 ( -0.376 2.015 0.622) 2.143 1.507 ( -3.498 -1.520 -0.721) 3.881 1.522 ( -0.761 -1.493 1.767) 2.435 1.579 ( 0.086 -0.546 -2.140) 2.210 1.614 ( -0.773 -1.566 -0.848) 1.942 1.632 ( -1.042 0.109 0.162) 1.060 1.654 ( -2.477 -0.759 0.507) 2.640 1.694 ( -0.488 1.029 -1.433) 1.831 1.699 ( -2.327 0.305 0.690) 2.447 1.710 ( -2.605 0.781 -1.131) 2.945 1.730 ( -2.851 -0.239 -2.615) 3.876 1.818 ( -1.429 4.702 2.497) 5.513 1.888 ( 0.546 -1.100 1.474) 1.919 1.913 ( 5.540 0.933 1.347) 5.777 1.932 ( 3.935 1.875 1.491) 4.607 1.967 ( 2.889 -3.261 3.022) 5.301 2.011 ( 1.759 -2.476 -0.122) 3.040 2.044 ( 1.117 -1.247 -0.378) 1.716 2.050 ( 0.085 -1.353 -0.723) 1.537 2.101 ( -1.847 0.327 -1.312) 2.289 2.118 ( -2.167 -1.313 0.238) 2.544 2.170 ( 3.233 0.708 0.512) 3.349 2.191 ( 1.828 0.025 0.142) 1.833 2.207 ( 2.428 1.472 0.414) 2.869 2.209 ( 0.702 1.289 -0.036) 1.468 2.251 ( 1.100 -0.175 0.342) 1.165 2.262 ( 1.985 -1.240 0.771) 2.464 2.289 ( 0.752 3.381 -1.245) 3.680 2.326 ( -2.265 1.765 1.101) 3.076 2.340 ( 2.296 2.111 0.364) 3.140 2.409 ( -0.611 -0.238 2.742) 2.820 2.436 ( -0.339 2.543 0.658) 2.648 2.471 ( 2.906 0.264 -1.563) 3.310 2.492 ( 0.958 1.132 1.945) 2.446 2.521 ( 1.330 -1.313 -0.631) 1.973 2.570 ( 1.804 0.284 0.470) 1.886 2.580 ( 0.111 -0.994 -1.163) 1.534 2.614 ( -2.545 1.522 0.657) 3.038 2.640 ( -2.385 -0.777 -1.412) 2.878 2.679 ( 2.297 1.809 -0.637) 2.992 2.721 ( 4.533 -0.689 -4.113) 6.159 2.752 ( 0.033 0.073 0.596) 0.601 2.758 ( -0.057 1.209 -1.192) 1.698 2.825 ( 2.313 1.260 1.478) 3.021 2.850 ( 0.842 -0.946 -1.595) 2.037 2.854 ( 4.919 3.238 3.417) 6.809 2.903 ( 1.168 -0.856 -0.257) 1.470 2.934 ( 1.087 -1.650 1.841) 2.701 2.976 ( -0.937 -4.203 1.796) 4.665 3.031 ( -1.116 -0.179 -0.755) 1.359 3.040 ( 0.106 -1.075 -0.816) 1.353 3.082 ( -2.317 1.196 -1.760) 3.146 3.104 ( -0.018 2.254 -0.290) 2.273 3.119 ( -1.790 2.167 -0.790) 2.920 3.158 ( -0.583 -0.713 -1.281) 1.578 3.270 ( -0.803 -1.448 2.347) 2.872 3.307 ( -0.802 -3.298 1.197) 3.599 3.324 ( -2.698 0.824 -1.178) 3.057 3.332 ( 0.026 1.763 -0.125) 1.768 3.363 ( -3.120 -2.715 2.387) 4.776 3.383 ( -0.206 -3.577 -1.818) 4.018 3.426 ( -1.615 1.365 -1.993) 2.906 3.445 ( -2.005 -0.649 -0.911) 2.296 3.456 ( -2.936 -1.693 -0.965) 3.524 3.460 ( -2.016 -1.338 -0.906) 2.583 3.509 ( -1.184 -1.617 0.459) 2.056 3.540 ( -1.169 -3.018 -0.535) 3.280 3.566 ( -1.073 -1.278 -0.234) 1.685 3.600 ( -2.134 0.141 0.029) 2.139 3.606 ( -0.664 1.962 -0.380) 2.105 3.631 ( -0.805 0.224 0.327) 0.897 3.643 ( -0.588 -2.825 -1.183) 3.119 3.664 ( -0.152 -1.415 0.860) 1.663 3.684 ( -3.030 1.887 0.024) 3.569 3.727 ( -0.312 -0.555 -0.659) 0.916 3.742 ( 0.953 -0.201 0.746) 1.226 3.756 ( -1.170 -1.030 0.793) 1.749 3.812 ( -0.040 0.803 0.996) 1.280 3.823 ( -0.734 1.361 0.743) 1.716 3.857 ( -0.909 0.658 0.629) 1.286 3.909 ( -0.400 1.748 -1.041) 2.074 3.946 ( -0.381 -4.505 -0.505) 4.549 3.954 ( -0.450 -2.157 -0.138) 2.208 4.008 ( -0.308 1.407 -1.101) 1.813 4.042 ( 0.631 -1.573 0.192) 1.706 4.076 ( 0.219 3.596 0.036) 3.603 4.090 ( -0.712 1.638 -0.065) 1.787 4.118 ( 0.353 0.898 1.909) 2.139 4.134 ( 1.694 -0.098 -0.013) 1.697 4.163 ( 0.700 -1.443 -0.137) 1.610 4.212 ( 0.037 -2.380 -0.582) 2.450 4.230 ( -0.436 2.327 0.976) 2.561 4.253 ( -1.493 1.409 -1.505) 2.545 4.267 ( 0.198 1.906 1.334) 2.335 4.275 ( -1.084 1.517 -0.109) 1.868 4.291 ( -1.495 2.050 -0.979) 2.720 4.349 ( -1.129 -1.685 -2.034) 2.873 4.404 ( 0.097 -0.423 0.159) 0.462 4.411 ( 0.966 -1.179 -0.014) 1.524 4.451 ( -1.878 1.476 -0.256) 2.402 4.493 ( -1.625 -1.779 0.117) 2.413 4.571 ( 0.085 0.646 0.465) 0.801 4.588 ( -0.489 -0.291 -1.109) 1.246 4.639 ( 0.399 0.608 -0.174) 0.748 4.655 ( 0.978 -0.302 -0.419) 1.106 4.691 ( -0.187 -0.898 1.032) 1.381 4.693 ( 0.686 -0.505 -0.132) 0.862 4.724 ( 0.541 1.412 0.309) 1.543 4.787 ( 0.254 -2.433 0.668) 2.536 4.842 ( 2.367 0.095 0.328) 2.392 4.867 ( 1.690 -2.097 -0.242) 2.704 4.957 ( 0.824 0.674 -0.080) 1.067 4.969 ( -0.178 -0.692 0.976) 1.210 4.997 ( 1.384 0.179 -0.578) 1.510 5.030 ( 0.283 -2.514 1.289) 2.840 5.064 ( -1.185 2.140 0.268) 2.461 5.083 ( -0.367 -0.299 -0.475) 0.671 5.085 ( -0.743 -0.355 -0.221) 0.853 5.134 ( -1.047 -3.731 0.520) 3.910 5.217 ( -0.030 2.215 0.572) 2.288 5.263 ( -0.114 -1.539 1.613) 2.232 5.292 ( 0.367 1.577 -0.231) 1.636 5.310 ( 0.332 0.407 -1.182) 1.294 5.345 ( -0.543 0.610 -0.274) 0.861 5.349 ( -0.083 -0.457 -0.168) 0.494 5.392 ( 0.494 3.092 1.293) 3.388 5.409 ( 0.709 0.899 -0.280) 1.179 5.427 ( 0.506 -0.132 0.038) 0.524 5.445 ( 0.678 -1.379 -0.185) 1.548 5.457 ( 0.338 0.917 0.190) 0.996 5.472 ( 0.408 0.926 0.996) 1.420 5.508 ( 0.777 0.058 -1.391) 1.594 5.523 ( -1.804 -0.498 0.791) 2.032 5.554 ( 0.799 1.424 0.536) 1.719 5.567 ( 0.253 -0.325 0.041) 0.414 5.577 ( 0.595 -0.994 -0.934) 1.488 5.585 ( -0.761 -0.487 0.738) 1.166 5.647 ( 0.470 0.370 0.312) 0.674 5.657 ( 0.032 0.463 0.506) 0.686 5.700 ( 1.856 -0.647 -1.009) 2.209 5.714 ( -0.240 -1.603 -0.304) 1.650 5.758 ( -0.030 0.797 0.566) 0.978 5.774 ( 0.277 -0.381 -1.304) 1.387 5.799 ( -0.677 0.815 0.387) 1.128 5.824 ( 0.032 -0.326 0.359) 0.486 5.848 ( 0.109 1.503 -1.227) 1.944 5.894 ( 0.346 -1.349 -0.716) 1.566 5.910 ( 0.008 1.221 -0.400) 1.285 5.938 ( 0.153 -0.027 -0.076) 0.173 5.950 ( 0.603 -0.171 -0.849) 1.056 5.994 ( -0.550 -1.111 -1.182) 1.713 6.029 ( 0.131 0.149 1.391) 1.405 6.061 ( 0.486 -0.715 0.972) 1.300 6.104 ( 0.274 1.399 -0.648) 1.566 6.124 ( 1.193 0.823 0.413) 1.506 6.149 ( -1.170 0.288 1.869) 2.224 6.156 ( -1.428 0.655 -0.803) 1.764 6.186 ( -0.397 1.177 -2.118) 2.456 6.189 ( 0.429 0.111 0.565) 0.718 6.214 ( -1.007 -1.805 0.426) 2.111 6.265 ( 0.426 -2.972 0.780) 3.102 6.291 ( 0.682 1.115 0.910) 1.592 6.305 ( -0.466 -0.192 -0.545) 0.742 6.342 ( 0.113 0.276 1.333) 1.366 6.354 ( -0.150 -0.652 -0.104) 0.677 6.383 ( -0.820 1.731 -2.674) 3.289 6.432 ( -0.681 -1.922 -0.716) 2.162 6.554 ( 0.811 3.111 0.342) 3.233 6.589 ( -0.543 2.692 -0.121) 2.749 6.604 ( 1.532 -1.404 0.861) 2.250 6.631 ( -0.900 -0.763 -0.300) 1.218 6.893 ( 2.211 1.540 0.139) 2.697 6.920 ( 1.859 -0.240 -0.097) 1.877 7.039 ( 1.172 -0.375 -0.102) 1.234 7.045 ( 0.843 -0.459 -0.189) 0.978 7.072 ( 0.922 -2.442 0.258) 2.623 7.091 ( -0.181 -2.916 0.699) 3.004 7.262 ( 1.634 3.131 0.030) 3.532 7.279 ( 0.121 2.686 0.031) 2.689 7.313 ( 0.661 -1.186 0.023) 1.358 7.327 ( 0.660 -1.667 0.308) 1.819 14.114 ( 0.477 1.301 0.916) 1.661 14.149 ( 0.569 -1.530 0.964) 1.895 14.168 ( -1.626 0.982 -2.970) 3.526 14.189 ( -1.822 -0.687 -2.635) 3.276 14.564 ( 3.430 -1.245 0.833) 3.743 14.601 ( 2.425 -4.132 1.398) 4.991 14.628 ( 4.009 0.323 1.148) 4.182 14.678 ( 1.988 -4.302 0.395) 4.756 15.690 ( -0.337 7.283 -0.178) 7.293 15.720 ( -0.755 7.811 -0.571) 7.868 15.798 ( -1.840 -1.766 1.529) 2.974 15.829 ( -3.339 -1.475 -1.233) 3.853 16.835 ( 0.157 -0.113 0.068) 0.205 16.836 ( 0.143 -0.191 0.048) 0.243 16.850 ( 0.141 0.210 -0.033) 0.255 16.850 ( 0.105 0.194 -0.007) 0.221 16.870 ( -0.002 -0.021 -0.123) 0.125 16.873 ( 0.024 -0.292 -0.081) 0.304 16.895 ( 0.085 0.309 0.044) 0.324 16.897 ( 0.094 0.081 0.115) 0.169 30.875 ( 0.322 -0.118 -0.070) 0.350 30.876 ( 0.466 -0.198 0.085) 0.514 30.887 ( -0.591 0.092 -0.053) 0.601 30.888 ( -0.483 -0.012 0.029) 0.484 ======================= Grid point 21 (9/22) ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.637 0.000 16.892) 16.904 0.491 ( -0.408 0.000 19.843) 19.847 0.762 ( 0.914 0.000 -11.082) 11.120 0.877 ( -2.502 0.000 32.629) 32.725 0.898 ( -1.353 0.000 -12.175) 12.250 1.061 ( -2.384 0.000 1.656) 2.903 1.105 ( 4.035 0.000 -5.453) 6.783 1.219 ( 1.228 0.000 9.647) 9.725 1.275 ( -1.119 0.000 0.761) 1.353 1.340 ( -3.765 0.000 4.630) 5.968 1.366 ( 3.291 0.000 5.661) 6.548 1.414 ( -0.009 0.000 -6.778) 6.778 1.445 ( -2.651 0.000 8.495) 8.899 1.496 ( 0.173 0.000 -6.395) 6.397 1.557 ( 1.092 0.000 -6.239) 6.334 1.559 ( 1.294 0.000 4.441) 4.626 1.646 ( -1.537 0.000 -14.551) 14.632 1.648 ( 4.012 0.000 -1.685) 4.352 1.665 ( 2.226 0.000 0.877) 2.392 1.707 ( -2.855 0.000 1.250) 3.117 1.787 ( 0.524 0.000 0.764) 0.926 1.796 ( 2.758 0.000 0.677) 2.840 1.819 ( -0.854 0.000 4.535) 4.615 1.823 ( 0.179 0.000 5.090) 5.094 1.854 ( -1.493 0.000 2.799) 3.172 1.887 ( 0.414 0.000 1.920) 1.964 1.899 ( 2.063 0.000 -2.370) 3.142 1.956 ( -2.759 0.000 -4.262) 5.077 2.004 ( -1.306 0.000 -2.618) 2.926 2.024 ( -3.971 0.000 -1.270) 4.169 2.039 ( -0.007 0.000 2.510) 2.510 2.068 ( 3.534 0.000 -2.325) 4.230 2.099 ( 0.440 0.000 -4.794) 4.814 2.109 ( 1.350 0.000 -0.725) 1.532 2.113 ( -0.424 0.000 -4.619) 4.639 2.185 ( -0.628 0.000 -6.416) 6.446 2.194 ( 1.766 0.000 4.455) 4.792 2.314 ( -0.975 0.000 0.702) 1.201 2.321 ( 0.001 0.000 -1.303) 1.303 2.326 ( 0.694 0.000 0.199) 0.722 2.357 ( -0.949 0.000 -2.050) 2.259 2.387 ( -0.349 0.000 2.661) 2.684 2.399 ( 1.854 0.000 -3.893) 4.312 2.450 ( 0.398 0.000 -1.961) 2.001 2.457 ( 0.983 0.000 -0.027) 0.983 2.529 ( -3.912 0.000 -0.969) 4.030 2.534 ( -0.283 0.000 1.655) 1.679 2.564 ( -1.814 0.000 -4.466) 4.820 2.615 ( -1.067 0.000 1.440) 1.792 2.616 ( 0.932 0.000 0.582) 1.099 2.680 ( 6.091 0.000 0.823) 6.147 2.699 ( -3.922 0.000 -1.249) 4.116 2.753 ( -2.679 0.000 -0.360) 2.703 2.756 ( -0.343 0.000 0.219) 0.407 2.827 ( 2.193 0.000 -2.150) 3.071 2.833 ( 1.261 0.000 -1.920) 2.297 2.855 ( 2.544 0.000 -0.491) 2.591 2.862 ( -3.870 0.000 1.968) 4.341 2.937 ( -0.253 0.000 1.543) 1.564 2.939 ( 0.993 0.000 1.536) 1.829 3.023 ( -0.087 0.000 -0.051) 0.101 3.046 ( 1.131 0.000 -4.208) 4.358 3.108 ( 5.306 0.000 -0.312) 5.315 3.114 ( -4.392 0.000 -0.575) 4.430 3.221 ( -2.495 0.000 0.145) 2.499 3.232 ( -1.091 0.000 -0.887) 1.406 3.269 ( 1.455 0.000 1.951) 2.434 3.312 ( -2.329 0.000 5.271) 5.763 3.323 ( 2.226 0.000 -2.307) 3.206 3.396 ( 4.149 0.000 1.935) 4.578 3.400 ( 2.335 0.000 -0.752) 2.453 3.460 ( -0.217 0.000 -3.610) 3.617 3.468 ( 1.376 0.000 4.673) 4.871 3.495 ( -2.530 0.000 7.197) 7.628 3.538 ( -3.360 0.000 -1.791) 3.807 3.545 ( -0.763 0.000 5.597) 5.649 3.616 ( -3.076 0.000 -4.231) 5.231 3.653 ( 0.431 0.000 3.942) 3.965 3.701 ( 3.148 0.000 -4.129) 5.192 3.702 ( 2.759 0.000 4.116) 4.956 3.721 ( -2.516 0.000 5.295) 5.862 3.731 ( -0.750 0.000 -2.478) 2.589 3.737 ( 0.772 0.000 -3.030) 3.127 3.753 ( 0.790 0.000 0.943) 1.230 3.783 ( -0.171 0.000 2.139) 2.146 3.796 ( 1.119 0.000 -2.591) 2.823 3.838 ( 0.586 0.000 1.605) 1.708 3.869 ( 1.418 0.000 -3.468) 3.747 3.896 ( -1.288 0.000 -6.105) 6.240 3.937 ( -2.178 0.000 -1.015) 2.403 3.946 ( 2.826 0.000 2.887) 4.040 3.960 ( -3.002 0.000 -6.406) 7.075 3.986 ( -1.066 0.000 -1.157) 1.573 4.012 ( -0.227 0.000 -1.869) 1.882 4.035 ( -0.803 0.000 1.263) 1.496 4.048 ( 0.362 0.000 -0.185) 0.407 4.063 ( -0.307 0.000 -0.104) 0.325 4.080 ( 3.770 0.000 -1.215) 3.961 4.095 ( -2.839 0.000 -0.863) 2.967 4.099 ( 1.902 0.000 -1.502) 2.423 4.125 ( 1.166 0.000 0.626) 1.323 4.135 ( -0.831 0.000 0.243) 0.866 4.209 ( -3.331 0.000 3.277) 4.673 4.222 ( 0.511 0.000 1.188) 1.294 4.239 ( -0.724 0.000 4.909) 4.962 4.256 ( 0.292 0.000 2.103) 2.123 4.268 ( -0.418 0.000 0.236) 0.480 4.305 ( 0.554 0.000 -1.546) 1.642 4.395 ( -0.053 0.000 4.866) 4.867 4.469 ( -0.452 0.000 -1.122) 1.210 4.499 ( 2.758 0.000 -0.624) 2.828 4.514 ( -1.074 0.000 -1.964) 2.239 4.555 ( 0.934 0.000 1.734) 1.969 4.587 ( 0.280 0.000 3.699) 3.709 4.592 ( -5.320 0.000 -1.129) 5.439 4.633 ( 1.501 0.000 -0.292) 1.529 4.698 ( 0.906 0.000 -2.542) 2.699 4.727 ( -1.122 0.000 -3.034) 3.235 4.765 ( 3.320 0.000 0.461) 3.352 4.793 ( -1.966 0.000 1.239) 2.324 4.795 ( -2.142 0.000 -1.466) 2.595 4.850 ( 3.023 0.000 -2.294) 3.794 4.901 ( 1.653 0.000 -0.750) 1.816 4.902 ( -2.783 0.000 -1.086) 2.987 5.015 ( -1.337 0.000 1.058) 1.705 5.021 ( 1.581 0.000 0.818) 1.780 5.106 ( 0.641 0.000 0.490) 0.807 5.123 ( -0.544 0.000 -0.746) 0.923 5.177 ( 1.995 0.000 1.870) 2.734 5.180 ( -1.151 0.000 3.600) 3.779 5.232 ( -1.971 0.000 -2.262) 3.000 5.263 ( 1.867 0.000 -2.912) 3.459 5.279 ( 0.834 0.000 0.611) 1.034 5.297 ( -1.689 0.000 -0.954) 1.940 5.315 ( -0.336 0.000 2.569) 2.590 5.349 ( 2.380 0.000 -0.090) 2.382 5.378 ( 1.906 0.000 -0.007) 1.906 5.385 ( -1.812 0.000 -0.522) 1.886 5.397 ( -0.152 0.000 0.282) 0.320 5.399 ( 0.068 0.000 0.457) 0.462 5.414 ( -0.178 0.000 0.005) 0.178 5.416 ( 0.691 0.000 0.045) 0.692 5.482 ( -0.340 0.000 -0.239) 0.416 5.506 ( 0.045 0.000 -1.217) 1.218 5.528 ( 0.163 0.000 1.641) 1.649 5.564 ( -0.823 0.000 -1.090) 1.366 5.603 ( -3.299 0.000 0.408) 3.324 5.608 ( 1.133 0.000 -0.320) 1.177 5.633 ( -3.626 0.000 0.858) 3.726 5.649 ( 0.605 0.000 -0.070) 0.609 5.701 ( 0.373 0.000 -0.979) 1.048 5.707 ( 2.262 0.000 -1.211) 2.565 5.763 ( -2.057 0.000 -0.116) 2.060 5.778 ( 0.806 0.000 -0.550) 0.976 5.802 ( 2.115 0.000 0.068) 2.116 5.820 ( -0.681 0.000 -0.611) 0.915 5.836 ( -0.565 0.000 -0.001) 0.565 5.864 ( -0.779 0.000 -1.993) 2.140 5.877 ( -2.416 0.000 1.904) 3.076 5.913 ( 1.656 0.000 -1.028) 1.949 5.962 ( 2.383 0.000 4.096) 4.738 5.994 ( 0.684 0.000 3.638) 3.702 5.998 ( 2.340 0.000 1.423) 2.739 6.088 ( -0.835 0.000 2.021) 2.187 6.099 ( -1.817 0.000 -4.579) 4.927 6.132 ( -1.641 0.000 -2.418) 2.923 6.154 ( -2.176 0.000 -0.539) 2.242 6.163 ( 1.097 0.000 0.261) 1.128 6.178 ( 0.194 0.000 -0.709) 0.735 6.225 ( -0.234 0.000 -2.159) 2.171 6.283 ( 0.251 0.000 0.957) 0.989 6.296 ( 1.767 0.000 2.276) 2.881 6.312 ( 1.105 0.000 0.392) 1.173 6.331 ( 0.041 0.000 -0.446) 0.448 6.336 ( 0.646 0.000 -1.884) 1.992 6.349 ( -1.411 0.000 -1.826) 2.308 6.463 ( -0.443 0.000 2.230) 2.274 6.484 ( -1.355 0.000 1.331) 1.899 6.514 ( 3.100 0.000 1.189) 3.320 6.546 ( -0.009 0.000 -0.881) 0.881 6.548 ( -1.145 0.000 1.951) 2.262 6.608 ( 1.152 0.000 -2.642) 2.882 6.745 ( -2.753 0.000 2.656) 3.825 6.813 ( 1.324 0.000 -2.872) 3.163 6.926 ( 1.268 0.000 1.481) 1.950 6.949 ( -0.397 0.000 -0.403) 0.565 7.068 ( -2.252 0.000 0.750) 2.373 7.071 ( 0.094 0.000 1.287) 1.291 7.107 ( 2.556 0.000 -0.857) 2.696 7.126 ( 0.345 0.000 -1.519) 1.557 7.266 ( 0.635 0.000 1.286) 1.434 7.292 ( -0.536 0.000 -0.882) 1.032 14.141 ( -0.000 0.000 8.127) 8.127 14.183 ( -2.206 0.000 1.963) 2.953 14.217 ( 0.403 0.000 -1.989) 2.029 14.247 ( 0.122 0.000 2.917) 2.920 14.293 ( 1.181 0.000 -2.213) 2.508 14.380 ( -0.538 0.000 -8.608) 8.624 14.600 ( -1.360 0.000 1.636) 2.127 14.630 ( 2.565 0.000 -1.011) 2.757 15.440 ( -0.119 0.000 2.010) 2.013 15.511 ( 0.254 0.000 -4.172) 4.180 15.941 ( -0.004 0.000 8.068) 8.068 16.123 ( 0.006 0.000 -6.998) 6.998 16.824 ( -0.048 0.000 0.253) 0.257 16.829 ( 0.047 0.000 -0.191) 0.197 16.836 ( -0.110 0.000 0.091) 0.142 16.837 ( 0.205 0.000 -0.013) 0.206 16.874 ( 0.232 0.000 0.068) 0.242 16.877 ( -0.157 0.000 -0.171) 0.232 16.879 ( 0.420 0.000 0.265) 0.497 16.884 ( -0.932 0.000 -0.120) 0.939 30.881 ( -0.001 0.000 -0.037) 0.037 30.881 ( 0.000 0.000 -0.035) 0.035 30.892 ( -0.009 0.000 0.436) 0.436 30.903 ( 0.011 0.000 -0.429) 0.429 ======================= Grid point 22 (10/22) ======================= q-point: ( 0.14 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 9.409 0.000 11.464) 14.831 0.666 ( 7.508 0.000 -8.743) 11.525 0.820 ( 9.353 0.000 12.894) 15.929 0.864 ( 11.179 0.000 -12.640) 16.875 1.009 ( -0.033 0.000 1.013) 1.014 1.119 ( 0.595 0.000 -3.681) 3.728 1.196 ( -3.539 0.000 -0.282) 3.550 1.216 ( -1.269 0.000 3.702) 3.913 1.318 ( 7.839 0.000 20.274) 21.737 1.343 ( 0.573 0.000 5.858) 5.886 1.372 ( 5.435 0.000 -14.214) 15.217 1.431 ( -0.531 0.000 -7.723) 7.741 1.482 ( -1.244 0.000 9.403) 9.485 1.511 ( 3.714 0.000 -7.635) 8.491 1.556 ( 4.887 0.000 -7.855) 9.251 1.573 ( 6.009 0.000 3.882) 7.154 1.609 ( 1.456 0.000 2.087) 2.545 1.669 ( 2.163 0.000 -4.678) 5.154 1.679 ( -2.506 0.000 -0.130) 2.510 1.699 ( 0.063 0.000 1.306) 1.308 1.787 ( 1.024 0.000 -1.705) 1.988 1.835 ( -4.021 0.000 -5.477) 6.795 1.836 ( -2.739 0.000 0.724) 2.833 1.844 ( 0.320 0.000 -0.847) 0.905 1.858 ( 2.567 0.000 1.180) 2.825 1.904 ( -0.336 0.000 3.891) 3.905 1.913 ( -2.685 0.000 7.101) 7.592 1.919 ( 0.174 0.000 5.910) 5.912 1.950 ( 1.662 0.000 -6.261) 6.478 1.966 ( 2.409 0.000 -5.014) 5.563 2.049 ( -0.556 0.000 0.358) 0.662 2.088 ( -0.784 0.000 2.534) 2.652 2.104 ( 1.124 0.000 4.707) 4.839 2.106 ( 4.038 0.000 -3.142) 5.116 2.120 ( 0.297 0.000 -2.886) 2.901 2.163 ( 6.016 0.000 -1.096) 6.115 2.238 ( -1.872 0.000 -5.041) 5.377 2.261 ( 0.107 0.000 3.951) 3.952 2.314 ( -1.614 0.000 -0.286) 1.639 2.321 ( -1.558 0.000 -0.035) 1.558 2.353 ( 0.011 0.000 0.377) 0.377 2.388 ( 0.099 0.000 -3.586) 3.587 2.427 ( -4.162 0.000 -1.446) 4.405 2.429 ( 1.769 0.000 3.186) 3.644 2.459 ( 1.333 0.000 0.010) 1.333 2.499 ( 0.909 0.000 5.930) 5.999 2.514 ( 0.600 0.000 -5.291) 5.324 2.541 ( -1.545 0.000 2.270) 2.746 2.601 ( 0.586 0.000 0.556) 0.808 2.607 ( -2.856 0.000 -0.351) 2.877 2.648 ( 1.542 0.000 -2.968) 3.345 2.678 ( -4.350 0.000 3.475) 5.568 2.767 ( -6.047 0.000 0.660) 6.083 2.774 ( 1.636 0.000 0.722) 1.789 2.814 ( 5.527 0.000 -0.008) 5.527 2.848 ( -0.357 0.000 -0.401) 0.536 2.869 ( 4.011 0.000 -4.232) 5.831 2.906 ( 1.989 0.000 1.688) 2.609 2.944 ( -0.065 0.000 0.786) 0.789 2.962 ( 2.237 0.000 -0.292) 2.256 3.019 ( -2.501 0.000 -1.636) 2.988 3.033 ( -0.496 0.000 0.336) 0.599 3.033 ( -0.546 0.000 -0.942) 1.089 3.159 ( -4.235 0.000 -0.357) 4.250 3.178 ( -4.713 0.000 2.230) 5.214 3.179 ( 3.437 0.000 -0.343) 3.454 3.294 ( -0.176 0.000 -1.073) 1.087 3.329 ( -0.258 0.000 -0.986) 1.019 3.335 ( 0.056 0.000 3.406) 3.407 3.390 ( -0.872 0.000 -6.434) 6.493 3.442 ( 4.046 0.000 -3.751) 5.517 3.443 ( -1.937 0.000 2.553) 3.205 3.461 ( -2.411 0.000 -1.513) 2.847 3.536 ( 1.680 0.000 5.709) 5.951 3.550 ( -1.068 0.000 8.806) 8.871 3.576 ( 0.023 0.000 -0.712) 0.712 3.586 ( -0.660 0.000 4.083) 4.136 3.651 ( -4.334 0.000 -5.280) 6.831 3.658 ( -1.948 0.000 -8.572) 8.791 3.662 ( -2.350 0.000 4.257) 4.862 3.687 ( -3.358 0.000 -3.663) 4.970 3.697 ( -2.790 0.000 4.375) 5.189 3.723 ( -2.112 0.000 0.678) 2.218 3.747 ( -2.853 0.000 -4.106) 4.999 3.793 ( -2.639 0.000 4.883) 5.550 3.795 ( -1.388 0.000 -5.495) 5.667 3.812 ( -2.695 0.000 -5.199) 5.856 3.836 ( -1.147 0.000 2.992) 3.204 3.851 ( -0.284 0.000 3.191) 3.204 3.875 ( 2.082 0.000 -0.448) 2.130 3.901 ( -2.758 0.000 -0.122) 2.760 3.912 ( -5.464 0.000 0.542) 5.491 3.976 ( -1.253 0.000 0.782) 1.477 3.996 ( -0.996 0.000 -2.205) 2.420 4.038 ( -2.234 0.000 0.222) 2.245 4.040 ( 0.445 0.000 0.975) 1.072 4.056 ( 0.821 0.000 0.062) 0.823 4.088 ( 1.330 0.000 0.445) 1.403 4.105 ( 1.479 0.000 -1.454) 2.074 4.132 ( 3.629 0.000 -1.346) 3.870 4.163 ( 2.848 0.000 -0.431) 2.881 4.171 ( -4.019 0.000 0.577) 4.060 4.194 ( -0.380 0.000 1.206) 1.265 4.236 ( 1.232 0.000 4.694) 4.853 4.250 ( -0.181 0.000 1.750) 1.759 4.272 ( -0.175 0.000 -1.139) 1.153 4.300 ( 1.004 0.000 0.858) 1.321 4.307 ( 2.242 0.000 -1.093) 2.494 4.432 ( -0.298 0.000 4.491) 4.501 4.447 ( 0.108 0.000 -3.637) 3.639 4.499 ( 0.053 0.000 -2.194) 2.195 4.542 ( 0.178 0.000 0.743) 0.764 4.545 ( 2.703 0.000 0.207) 2.711 4.600 ( -0.488 0.000 2.039) 2.096 4.626 ( -0.680 0.000 -2.654) 2.739 4.639 ( 2.853 0.000 2.340) 3.690 4.671 ( -1.944 0.000 -1.209) 2.289 4.690 ( -1.568 0.000 -0.163) 1.577 4.736 ( 0.185 0.000 -0.638) 0.664 4.746 ( -0.910 0.000 -0.489) 1.033 4.820 ( -3.274 0.000 -1.016) 3.428 4.874 ( 4.404 0.000 2.828) 5.234 4.904 ( 2.846 0.000 -0.841) 2.968 4.922 ( 1.186 0.000 -0.558) 1.311 4.983 ( -2.573 0.000 -0.183) 2.580 5.043 ( 0.945 0.000 -0.114) 0.952 5.086 ( -1.895 0.000 -1.143) 2.213 5.100 ( -1.417 0.000 0.773) 1.614 5.177 ( -1.496 0.000 -1.029) 1.816 5.221 ( -0.045 0.000 3.159) 3.160 5.230 ( -2.149 0.000 -0.101) 2.152 5.234 ( 1.134 0.000 -0.300) 1.173 5.294 ( 2.136 0.000 -1.273) 2.486 5.295 ( -0.036 0.000 0.943) 0.944 5.326 ( 1.648 0.000 0.188) 1.659 5.364 ( 0.065 0.000 -1.013) 1.016 5.367 ( -1.861 0.000 -1.434) 2.349 5.378 ( 0.744 0.000 0.504) 0.898 5.384 ( -1.225 0.000 -0.500) 1.323 5.407 ( 0.634 0.000 0.799) 1.020 5.426 ( 1.028 0.000 -0.249) 1.057 5.433 ( 1.246 0.000 -0.672) 1.416 5.466 ( -0.674 0.000 1.837) 1.957 5.509 ( 1.600 0.000 -1.235) 2.021 5.529 ( -1.185 0.000 -1.163) 1.660 5.558 ( 1.440 0.000 0.726) 1.613 5.578 ( -0.053 0.000 2.050) 2.050 5.628 ( -1.385 0.000 0.792) 1.595 5.634 ( 1.108 0.000 -1.423) 1.804 5.660 ( -0.126 0.000 0.301) 0.326 5.683 ( -0.023 0.000 2.368) 2.368 5.719 ( 1.095 0.000 -2.161) 2.422 5.763 ( 0.619 0.000 1.900) 1.998 5.781 ( -1.026 0.000 -1.206) 1.584 5.809 ( 2.300 0.000 -0.798) 2.435 5.826 ( -1.856 0.000 -0.987) 2.102 5.843 ( -0.235 0.000 1.328) 1.349 5.855 ( -2.328 0.000 1.249) 2.642 5.869 ( 3.853 0.000 -0.252) 3.862 5.925 ( 1.107 0.000 0.148) 1.117 5.973 ( -1.666 0.000 0.194) 1.677 6.008 ( -0.500 0.000 -5.935) 5.956 6.055 ( 2.164 0.000 -3.020) 3.715 6.070 ( 1.229 0.000 4.299) 4.471 6.071 ( -1.860 0.000 0.263) 1.878 6.095 ( -0.794 0.000 3.617) 3.703 6.127 ( -0.872 0.000 0.635) 1.079 6.180 ( 0.516 0.000 1.119) 1.232 6.203 ( 0.992 0.000 2.480) 2.671 6.209 ( -0.916 0.000 -3.691) 3.803 6.270 ( -0.984 0.000 1.470) 1.769 6.294 ( -0.568 0.000 -0.721) 0.918 6.300 ( -1.814 0.000 -2.472) 3.066 6.332 ( -0.208 0.000 -0.235) 0.314 6.340 ( 0.736 0.000 0.744) 1.046 6.360 ( 1.795 0.000 -0.011) 1.795 6.436 ( -4.428 0.000 -1.809) 4.783 6.443 ( -1.703 0.000 2.576) 3.088 6.533 ( -0.245 0.000 -2.383) 2.395 6.538 ( 0.080 0.000 0.395) 0.403 6.589 ( 1.945 0.000 2.328) 3.033 6.600 ( 0.933 0.000 -2.342) 2.521 6.762 ( 1.512 0.000 3.449) 3.766 6.819 ( 2.282 0.000 -2.471) 3.364 6.961 ( 2.838 0.000 -1.508) 3.214 6.972 ( 2.219 0.000 -0.322) 2.242 7.081 ( 3.561 0.000 2.389) 4.288 7.087 ( 0.804 0.000 1.599) 1.790 7.137 ( 1.750 0.000 -0.103) 1.753 7.170 ( 3.930 0.000 -3.012) 4.951 7.285 ( 0.898 0.000 -0.808) 1.208 7.302 ( 1.973 0.000 0.502) 2.036 14.161 ( -2.629 0.000 4.820) 5.491 14.186 ( -1.080 0.000 -4.927) 5.043 14.196 ( -1.375 0.000 7.417) 7.544 14.269 ( -2.449 0.000 -7.714) 8.094 14.349 ( 7.262 0.000 -3.418) 8.026 14.360 ( 7.251 0.000 4.232) 8.396 14.619 ( 2.317 0.000 4.261) 4.850 14.677 ( 3.866 0.000 -4.695) 6.082 15.477 ( 1.804 0.000 2.806) 3.336 15.492 ( 1.850 0.000 -3.246) 3.736 15.984 ( -4.073 0.000 7.489) 8.525 16.010 ( -4.408 0.000 -7.291) 8.520 16.828 ( 0.286 0.000 0.246) 0.377 16.831 ( 0.383 0.000 -0.227) 0.446 16.836 ( 0.152 0.000 -0.095) 0.180 16.839 ( 0.107 0.000 0.170) 0.201 16.872 ( -0.196 0.000 -0.187) 0.271 16.876 ( -0.024 0.000 -0.159) 0.160 16.880 ( 0.285 0.000 0.091) 0.299 16.890 ( 0.346 0.000 0.440) 0.560 30.881 ( -0.069 0.000 -0.005) 0.069 30.881 ( -0.047 0.000 -0.003) 0.047 30.894 ( -0.237 0.000 0.418) 0.481 30.896 ( -0.240 0.000 -0.420) 0.484 ======================= Grid point 23 (11/22) ======================= q-point: ( 0.29 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 12.429 0.000 -7.075) 14.301 0.877 ( 8.647 0.000 2.502) 9.002 0.958 ( 11.325 0.000 -11.722) 16.299 0.988 ( -1.595 0.000 0.992) 1.878 1.088 ( 5.040 0.000 8.924) 10.249 1.097 ( 2.976 0.000 1.445) 3.308 1.178 ( 0.242 0.000 0.777) 0.814 1.248 ( 2.899 0.000 4.288) 5.176 1.348 ( -0.109 0.000 -2.548) 2.550 1.395 ( 0.882 0.000 6.036) 6.100 1.425 ( 4.391 0.000 -6.020) 7.452 1.459 ( -5.859 0.000 -0.896) 5.927 1.496 ( 3.400 0.000 -4.900) 5.964 1.584 ( -3.567 0.000 -4.009) 5.366 1.591 ( -1.201 0.000 -2.822) 3.067 1.606 ( 1.425 0.000 2.437) 2.823 1.621 ( 10.496 0.000 -9.766) 14.336 1.662 ( -0.605 0.000 5.709) 5.741 1.684 ( 4.798 0.000 -0.620) 4.838 1.702 ( -0.367 0.000 0.836) 0.913 1.743 ( 1.686 0.000 0.266) 1.707 1.748 ( -3.859 0.000 -1.903) 4.303 1.796 ( -1.888 0.000 2.153) 2.864 1.836 ( -4.868 0.000 -0.077) 4.868 1.873 ( -3.686 0.000 4.483) 5.804 1.910 ( 5.665 0.000 -0.874) 5.732 1.958 ( 3.449 0.000 4.372) 5.569 1.971 ( 2.837 0.000 -2.029) 3.488 1.997 ( 1.937 0.000 1.708) 2.583 2.025 ( 7.754 0.000 -3.029) 8.325 2.085 ( 1.215 0.000 1.106) 1.643 2.114 ( -0.142 0.000 -0.173) 0.224 2.115 ( 0.551 0.000 1.388) 1.494 2.145 ( 0.430 0.000 1.710) 1.763 2.195 ( 3.160 0.000 0.373) 3.182 2.211 ( 4.976 0.000 -2.942) 5.781 2.237 ( 0.826 0.000 2.165) 2.317 2.263 ( -0.741 0.000 -1.617) 1.779 2.272 ( -2.467 0.000 -0.288) 2.484 2.281 ( -1.556 0.000 -0.613) 1.673 2.328 ( -1.427 0.000 -0.632) 1.560 2.365 ( 1.508 0.000 0.935) 1.774 2.390 ( -0.757 0.000 -0.289) 0.810 2.455 ( 1.297 0.000 -4.142) 4.341 2.473 ( -1.398 0.000 2.103) 2.526 2.510 ( 2.898 0.000 -2.159) 3.614 2.520 ( 0.575 0.000 -1.038) 1.187 2.565 ( 1.784 0.000 4.107) 4.477 2.589 ( 1.597 0.000 -3.350) 3.711 2.616 ( -6.467 0.000 2.554) 6.953 2.639 ( 2.742 0.000 -4.438) 5.217 2.705 ( 2.741 0.000 6.399) 6.961 2.739 ( 1.096 0.000 3.321) 3.498 2.769 ( -0.426 0.000 -0.455) 0.623 2.823 ( -1.941 0.000 -1.560) 2.490 2.871 ( -3.695 0.000 -1.512) 3.993 2.882 ( 0.916 0.000 2.598) 2.755 2.922 ( 4.814 0.000 1.517) 5.048 2.956 ( -3.475 0.000 1.399) 3.746 2.985 ( -0.828 0.000 -1.679) 1.872 3.003 ( 3.555 0.000 0.897) 3.667 3.029 ( 2.083 0.000 -1.065) 2.340 3.059 ( 1.567 0.000 1.297) 2.034 3.095 ( -3.522 0.000 0.848) 3.622 3.174 ( 0.477 0.000 6.421) 6.439 3.197 ( -2.245 0.000 -0.785) 2.378 3.253 ( -2.608 0.000 -1.460) 2.989 3.258 ( -2.371 0.000 -3.521) 4.245 3.358 ( 2.791 0.000 -6.425) 7.005 3.366 ( 0.545 0.000 1.751) 1.834 3.418 ( -1.742 0.000 -1.719) 2.447 3.432 ( -1.153 0.000 1.704) 2.057 3.459 ( 0.810 0.000 -2.660) 2.781 3.507 ( -2.902 0.000 -4.073) 5.001 3.513 ( -6.845 0.000 4.921) 8.431 3.559 ( -0.081 0.000 -2.294) 2.296 3.589 ( -1.919 0.000 -2.784) 3.381 3.597 ( -3.771 0.000 2.732) 4.656 3.617 ( 1.391 0.000 -1.778) 2.258 3.630 ( -2.341 0.000 1.256) 2.657 3.646 ( -3.343 0.000 -3.692) 4.980 3.647 ( -5.099 0.000 2.263) 5.579 3.688 ( -1.208 0.000 7.424) 7.521 3.716 ( -2.571 0.000 -4.294) 5.005 3.719 ( -0.930 0.000 3.450) 3.573 3.775 ( 0.870 0.000 -1.555) 1.781 3.782 ( -2.808 0.000 3.812) 4.735 3.800 ( -4.708 0.000 2.484) 5.323 3.810 ( -2.826 0.000 0.910) 2.969 3.856 ( -0.706 0.000 -1.219) 1.409 3.884 ( -5.414 0.000 2.322) 5.891 3.892 ( -0.310 0.000 0.083) 0.321 3.960 ( 2.209 0.000 -2.497) 3.334 3.973 ( 0.547 0.000 -0.967) 1.111 4.003 ( -3.070 0.000 2.301) 3.837 4.036 ( -0.303 0.000 -0.069) 0.311 4.074 ( -0.833 0.000 1.193) 1.455 4.104 ( -0.169 0.000 -1.100) 1.113 4.113 ( -0.472 0.000 -0.616) 0.776 4.117 ( 0.430 0.000 0.104) 0.443 4.170 ( -0.599 0.000 -0.849) 1.039 4.181 ( 0.691 0.000 -0.947) 1.172 4.190 ( 2.617 0.000 -0.878) 2.761 4.204 ( -3.927 0.000 -1.410) 4.172 4.277 ( -2.667 0.000 -0.423) 2.700 4.289 ( 1.839 0.000 -0.229) 1.854 4.323 ( 0.778 0.000 4.381) 4.449 4.337 ( 1.951 0.000 -0.238) 1.965 4.394 ( -0.434 0.000 -3.086) 3.116 4.447 ( -2.318 0.000 1.673) 2.859 4.472 ( -1.302 0.000 0.407) 1.364 4.563 ( 1.566 0.000 0.020) 1.566 4.564 ( -2.795 0.000 0.297) 2.811 4.608 ( 2.143 0.000 -0.259) 2.158 4.621 ( -2.914 0.000 1.704) 3.376 4.642 ( 3.190 0.000 0.241) 3.199 4.653 ( -0.776 0.000 -1.378) 1.581 4.675 ( 0.776 0.000 -0.517) 0.933 4.764 ( 2.610 0.000 -1.141) 2.849 4.775 ( -0.039 0.000 2.019) 2.019 4.811 ( 1.884 0.000 1.502) 2.409 4.902 ( -0.333 0.000 -1.700) 1.733 4.915 ( 0.429 0.000 0.258) 0.501 4.953 ( 1.347 0.000 -0.584) 1.468 4.984 ( 1.491 0.000 1.173) 1.898 5.048 ( 0.404 0.000 -0.403) 0.570 5.069 ( 0.853 0.000 -0.903) 1.243 5.085 ( -0.560 0.000 -0.475) 0.734 5.148 ( -1.774 0.000 0.903) 1.991 5.185 ( -1.126 0.000 0.563) 1.258 5.229 ( -1.105 0.000 0.983) 1.479 5.264 ( 0.516 0.000 -0.111) 0.528 5.275 ( -0.976 0.000 -3.643) 3.771 5.301 ( -0.209 0.000 1.131) 1.150 5.336 ( -0.370 0.000 -0.649) 0.747 5.344 ( -2.310 0.000 -0.876) 2.471 5.364 ( 1.216 0.000 -1.503) 1.933 5.374 ( 1.942 0.000 0.703) 2.065 5.399 ( 0.476 0.000 1.710) 1.775 5.423 ( 0.273 0.000 0.336) 0.433 5.435 ( 1.281 0.000 -0.752) 1.486 5.459 ( 1.892 0.000 -0.423) 1.939 5.482 ( 0.712 0.000 0.918) 1.162 5.516 ( 1.108 0.000 -1.164) 1.607 5.529 ( 1.705 0.000 -1.483) 2.260 5.559 ( -1.003 0.000 -0.832) 1.303 5.597 ( -0.710 0.000 1.591) 1.742 5.608 ( 0.377 0.000 -3.308) 3.329 5.626 ( 0.278 0.000 2.373) 2.389 5.660 ( 0.014 0.000 0.175) 0.175 5.698 ( 0.662 0.000 -3.826) 3.883 5.734 ( 0.019 0.000 3.583) 3.583 5.773 ( -0.629 0.000 1.566) 1.688 5.785 ( -1.648 0.000 -0.081) 1.650 5.814 ( 1.267 0.000 2.946) 3.207 5.830 ( -0.976 0.000 0.945) 1.358 5.840 ( 2.205 0.000 -0.597) 2.285 5.845 ( -0.939 0.000 1.235) 1.552 5.897 ( 1.572 0.000 -1.247) 2.006 5.940 ( 0.679 0.000 -0.130) 0.692 5.959 ( -0.745 0.000 1.636) 1.797 5.965 ( 0.274 0.000 -2.474) 2.489 6.034 ( -0.052 0.000 -3.942) 3.942 6.081 ( 0.487 0.000 0.758) 0.901 6.090 ( -1.081 0.000 1.813) 2.111 6.125 ( -1.204 0.000 3.694) 3.885 6.133 ( 0.024 0.000 -1.328) 1.329 6.165 ( 0.216 0.000 0.245) 0.326 6.201 ( 0.822 0.000 -1.883) 2.055 6.204 ( -3.515 0.000 -1.678) 3.895 6.221 ( -0.328 0.000 2.291) 2.314 6.299 ( -0.407 0.000 0.701) 0.811 6.306 ( -0.213 0.000 -3.501) 3.508 6.316 ( 0.056 0.000 -0.792) 0.794 6.334 ( 0.291 0.000 0.986) 1.029 6.371 ( -0.690 0.000 0.824) 1.075 6.380 ( -0.489 0.000 2.581) 2.627 6.458 ( 0.573 0.000 1.369) 1.484 6.493 ( -0.889 0.000 -2.562) 2.711 6.544 ( 0.290 0.000 -0.168) 0.335 6.606 ( 1.280 0.000 -1.008) 1.629 6.628 ( 0.702 0.000 0.921) 1.158 6.834 ( 3.227 0.000 1.912) 3.751 6.853 ( 4.095 0.000 -1.945) 4.533 7.004 ( 2.146 0.000 -0.298) 2.167 7.006 ( 3.786 0.000 -1.374) 4.028 7.118 ( 1.432 0.000 0.266) 1.457 7.143 ( 2.043 0.000 -1.800) 2.723 7.188 ( 1.487 0.000 -2.012) 2.501 7.199 ( 1.920 0.000 4.542) 4.931 7.308 ( 1.551 0.000 0.464) 1.619 7.330 ( 1.246 0.000 -0.281) 1.277 14.124 ( -0.021 0.000 -3.313) 3.313 14.165 ( -0.734 0.000 -5.463) 5.512 14.175 ( -2.568 0.000 5.923) 6.456 14.240 ( -2.134 0.000 6.867) 7.191 14.457 ( 8.665 0.000 -3.845) 9.480 14.521 ( 7.812 0.000 1.129) 7.893 14.671 ( 2.556 0.000 -6.610) 7.087 14.724 ( 2.025 0.000 5.340) 5.711 15.513 ( 3.530 0.000 -1.862) 3.991 15.550 ( 3.068 0.000 3.422) 4.596 15.863 ( -4.892 0.000 -5.777) 7.570 15.945 ( -7.121 0.000 4.497) 8.422 16.836 ( 0.312 0.000 0.174) 0.357 16.836 ( 0.431 0.000 -0.210) 0.480 16.839 ( 0.359 0.000 -0.237) 0.430 16.843 ( 0.146 0.000 0.162) 0.218 16.869 ( 0.014 0.000 -0.027) 0.030 16.876 ( 0.209 0.000 -0.053) 0.216 16.884 ( 0.202 0.000 -0.017) 0.202 16.896 ( 0.016 0.000 0.154) 0.155 30.879 ( -0.072 0.000 0.013) 0.073 30.880 ( -0.050 0.000 0.024) 0.056 30.888 ( -0.215 0.000 -0.278) 0.351 30.892 ( -0.381 0.000 0.264) 0.463 ======================= Grid point 24 (12/22) ======================= q-point: ( 0.43 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 11.633 0.000 -0.751) 11.657 0.927 ( 1.029 0.000 -3.740) 3.879 0.943 ( -2.199 0.000 -2.079) 3.026 1.101 ( 13.652 0.000 -1.755) 13.764 1.200 ( 0.016 0.000 3.166) 3.166 1.202 ( 1.599 0.000 1.693) 2.329 1.240 ( -8.228 0.000 -5.840) 10.089 1.252 ( 6.945 0.000 1.828) 7.181 1.299 ( -5.904 0.000 3.103) 6.670 1.368 ( 1.331 0.000 2.053) 2.447 1.403 ( -1.027 0.000 1.885) 2.147 1.446 ( -7.139 0.000 -1.818) 7.367 1.504 ( 2.874 0.000 1.731) 3.355 1.539 ( 7.114 0.000 -2.513) 7.545 1.562 ( 3.001 0.000 -1.935) 3.571 1.616 ( -4.540 0.000 1.235) 4.705 1.632 ( -0.598 0.000 0.030) 0.599 1.652 ( -0.457 0.000 -1.287) 1.366 1.706 ( -0.253 0.000 1.259) 1.285 1.708 ( 0.137 0.000 2.086) 2.090 1.732 ( -1.733 0.000 -1.024) 2.013 1.750 ( -3.609 0.000 2.130) 4.191 1.769 ( -4.199 0.000 0.808) 4.276 1.911 ( 8.655 0.000 0.535) 8.671 1.912 ( 1.766 0.000 -1.946) 2.628 1.934 ( 5.441 0.000 -0.666) 5.481 1.966 ( -1.477 0.000 -3.849) 4.123 1.998 ( -2.717 0.000 -1.061) 2.917 2.028 ( 1.520 0.000 -0.249) 1.540 2.104 ( 2.671 0.000 -1.048) 2.869 2.110 ( -1.397 0.000 0.892) 1.657 2.123 ( 1.991 0.000 -0.982) 2.220 2.156 ( 4.218 0.000 1.734) 4.561 2.162 ( -0.524 0.000 -0.331) 0.619 2.196 ( -0.465 0.000 -1.715) 1.777 2.210 ( -1.046 0.000 -1.555) 1.874 2.233 ( 1.670 0.000 -2.573) 3.067 2.248 ( -0.900 0.000 1.893) 2.096 2.251 ( -1.522 0.000 1.187) 1.931 2.307 ( -0.348 0.000 0.249) 0.428 2.325 ( 4.015 0.000 1.715) 4.366 2.379 ( -0.256 0.000 -2.706) 2.718 2.404 ( -3.606 0.000 0.054) 3.606 2.430 ( 1.984 0.000 -1.239) 2.339 2.479 ( 2.058 0.000 0.042) 2.058 2.516 ( -5.989 0.000 -0.050) 5.990 2.524 ( 3.101 0.000 -6.303) 7.025 2.587 ( 0.311 0.000 -1.743) 1.770 2.604 ( 7.474 0.000 0.981) 7.539 2.610 ( 2.443 0.000 2.747) 3.676 2.710 ( -1.971 0.000 3.131) 3.700 2.723 ( 6.466 0.000 -1.627) 6.667 2.757 ( -3.363 0.000 4.635) 5.726 2.765 ( -1.211 0.000 2.437) 2.721 2.800 ( 0.493 0.000 -2.790) 2.833 2.845 ( 1.619 0.000 0.050) 1.619 2.880 ( -3.794 0.000 3.444) 5.124 2.923 ( -1.780 0.000 -3.806) 4.201 2.939 ( -0.175 0.000 -0.569) 0.595 2.985 ( -4.936 0.000 -0.881) 5.014 3.014 ( -0.709 0.000 -1.989) 2.112 3.078 ( 4.771 0.000 -0.031) 4.772 3.095 ( 0.807 0.000 1.378) 1.597 3.114 ( 2.154 0.000 4.506) 4.994 3.128 ( -3.459 0.000 -0.355) 3.477 3.192 ( -2.802 0.000 1.262) 3.073 3.222 ( 1.629 0.000 -0.575) 1.727 3.257 ( 0.187 0.000 2.908) 2.914 3.321 ( 0.936 0.000 -4.542) 4.637 3.382 ( -0.306 0.000 0.818) 0.874 3.408 ( 4.176 0.000 0.700) 4.235 3.446 ( -1.754 0.000 2.897) 3.386 3.449 ( -2.282 0.000 0.619) 2.364 3.464 ( 0.244 0.000 -1.859) 1.875 3.482 ( -6.545 0.000 0.599) 6.572 3.490 ( 0.966 0.000 1.946) 2.172 3.543 ( 1.457 0.000 -2.826) 3.179 3.554 ( -6.029 0.000 2.112) 6.388 3.561 ( -0.867 0.000 -0.684) 1.105 3.584 ( 2.707 0.000 -1.590) 3.139 3.612 ( -2.018 0.000 -0.950) 2.230 3.636 ( -7.084 0.000 1.169) 7.179 3.643 ( 1.192 0.000 -2.231) 2.530 3.676 ( 1.758 0.000 0.674) 1.882 3.714 ( -3.372 0.000 0.422) 3.399 3.747 ( -2.605 0.000 -1.348) 2.934 3.749 ( -2.753 0.000 0.804) 2.868 3.782 ( -2.256 0.000 3.579) 4.230 3.837 ( -0.935 0.000 4.106) 4.212 3.846 ( 1.108 0.000 -0.247) 1.135 3.862 ( -0.710 0.000 -1.443) 1.608 3.864 ( 0.637 0.000 1.094) 1.266 3.980 ( 1.727 0.000 -2.063) 2.691 3.980 ( 2.290 0.000 -1.483) 2.728 4.002 ( 0.838 0.000 3.180) 3.289 4.027 ( -1.709 0.000 -1.987) 2.621 4.048 ( -1.118 0.000 0.889) 1.428 4.083 ( -2.435 0.000 -1.532) 2.877 4.090 ( -0.252 0.000 -0.732) 0.774 4.107 ( 0.496 0.000 -1.619) 1.693 4.164 ( 1.710 0.000 -0.546) 1.795 4.164 ( 0.442 0.000 -0.306) 0.538 4.202 ( 0.939 0.000 0.143) 0.950 4.216 ( -0.687 0.000 -0.181) 0.710 4.229 ( -0.689 0.000 1.260) 1.436 4.313 ( 0.167 0.000 1.581) 1.590 4.356 ( -1.499 0.000 4.025) 4.295 4.361 ( 0.989 0.000 0.855) 1.307 4.404 ( 2.207 0.000 -0.915) 2.390 4.426 ( -1.024 0.000 0.656) 1.217 4.446 ( -2.323 0.000 1.019) 2.537 4.503 ( -2.736 0.000 -1.180) 2.980 4.591 ( -0.033 0.000 0.869) 0.869 4.611 ( 0.182 0.000 2.927) 2.932 4.621 ( 1.412 0.000 -1.987) 2.437 4.644 ( -0.498 0.000 0.651) 0.819 4.684 ( 1.282 0.000 -1.769) 2.184 4.685 ( 0.378 0.000 -0.625) 0.731 4.767 ( -1.527 0.000 0.873) 1.759 4.788 ( 1.330 0.000 -1.018) 1.675 4.857 ( 0.971 0.000 0.781) 1.246 4.885 ( 1.609 0.000 -2.782) 3.214 4.939 ( 0.613 0.000 1.885) 1.982 4.961 ( 1.156 0.000 -0.338) 1.205 5.018 ( 0.992 0.000 0.142) 1.002 5.037 ( -0.411 0.000 -2.287) 2.323 5.061 ( -1.308 0.000 -0.378) 1.361 5.074 ( 0.045 0.000 -0.100) 0.110 5.135 ( -2.449 0.000 2.304) 3.363 5.180 ( -0.127 0.000 -1.128) 1.135 5.207 ( -0.406 0.000 -1.226) 1.292 5.230 ( 0.593 0.000 -2.559) 2.627 5.270 ( -0.158 0.000 -0.024) 0.159 5.301 ( -1.524 0.000 -0.666) 1.663 5.313 ( 0.239 0.000 0.670) 0.712 5.325 ( 0.259 0.000 -0.813) 0.853 5.379 ( 1.412 0.000 -0.697) 1.575 5.390 ( -0.034 0.000 -0.555) 0.556 5.416 ( -0.626 0.000 1.552) 1.673 5.431 ( 0.618 0.000 0.832) 1.037 5.448 ( 0.631 0.000 -0.577) 0.855 5.476 ( 1.563 0.000 -1.750) 2.346 5.493 ( -0.939 0.000 1.136) 1.474 5.521 ( 0.790 0.000 -1.027) 1.295 5.528 ( -1.401 0.000 -0.404) 1.458 5.539 ( 2.103 0.000 -3.297) 3.911 5.609 ( 0.976 0.000 0.298) 1.021 5.612 ( 0.334 0.000 2.160) 2.186 5.635 ( -0.718 0.000 0.483) 0.865 5.649 ( -1.158 0.000 -0.373) 1.216 5.708 ( 2.846 0.000 -1.489) 3.212 5.737 ( -1.058 0.000 0.393) 1.129 5.765 ( -0.733 0.000 0.444) 0.857 5.774 ( -0.742 0.000 0.387) 0.836 5.832 ( -0.975 0.000 2.107) 2.321 5.843 ( -0.549 0.000 2.476) 2.537 5.864 ( 0.245 0.000 2.961) 2.971 5.880 ( 1.359 0.000 1.212) 1.821 5.894 ( 0.566 0.000 -1.142) 1.275 5.960 ( 1.194 0.000 -3.142) 3.361 5.969 ( -0.772 0.000 2.374) 2.496 5.988 ( 3.974 0.000 0.472) 4.002 5.998 ( -0.168 0.000 -0.505) 0.532 6.079 ( 0.303 0.000 0.291) 0.420 6.085 ( -1.158 0.000 1.430) 1.840 6.117 ( -1.961 0.000 1.130) 2.263 6.134 ( -0.547 0.000 -0.788) 0.960 6.147 ( 1.279 0.000 0.907) 1.567 6.167 ( -1.990 0.000 -3.261) 3.820 6.214 ( 0.597 0.000 2.426) 2.498 6.237 ( 0.391 0.000 -0.689) 0.792 6.254 ( 0.216 0.000 -3.551) 3.557 6.263 ( -1.383 0.000 -2.939) 3.248 6.302 ( -1.998 0.000 -0.298) 2.020 6.376 ( 0.766 0.000 2.498) 2.613 6.381 ( 0.268 0.000 2.060) 2.077 6.402 ( -0.340 0.000 2.583) 2.606 6.460 ( -0.723 0.000 -0.579) 0.926 6.491 ( 1.667 0.000 0.620) 1.779 6.541 ( -0.322 0.000 -0.598) 0.679 6.615 ( 0.728 0.000 -0.735) 1.035 6.632 ( -0.305 0.000 -0.613) 0.684 6.887 ( 0.970 0.000 0.857) 1.294 6.899 ( 2.614 0.000 -1.204) 2.877 7.036 ( 1.271 0.000 0.735) 1.468 7.053 ( 2.402 0.000 -0.281) 2.419 7.126 ( -0.046 0.000 -1.430) 1.431 7.140 ( -0.110 0.000 -1.923) 1.927 7.206 ( 2.243 0.000 0.076) 2.244 7.240 ( -0.702 0.000 1.549) 1.701 7.326 ( 0.099 0.000 0.303) 0.319 7.340 ( 0.465 0.000 -0.702) 0.842 14.145 ( 3.418 0.000 1.388) 3.689 14.160 ( 3.529 0.000 -0.439) 3.556 14.170 ( -4.218 0.000 4.525) 6.186 14.239 ( -4.469 0.000 4.269) 6.180 14.539 ( 4.992 0.000 -4.256) 6.560 14.588 ( 0.840 0.000 -4.875) 4.947 14.691 ( 6.062 0.000 -2.052) 6.400 14.748 ( -3.369 0.000 1.799) 3.819 15.571 ( 4.396 0.000 -0.307) 4.407 15.620 ( -0.511 0.000 2.865) 2.910 15.768 ( 1.027 0.000 -3.301) 3.457 15.846 ( -7.197 0.000 0.980) 7.263 16.840 ( 0.289 0.000 -0.165) 0.333 16.840 ( 0.022 0.000 0.075) 0.078 16.843 ( 0.285 0.000 -0.094) 0.300 16.845 ( -0.065 0.000 0.050) 0.082 16.872 ( 0.151 0.000 0.244) 0.287 16.881 ( 0.238 0.000 0.228) 0.329 16.885 ( -0.018 0.000 -0.226) 0.227 16.895 ( -0.126 0.000 -0.189) 0.227 30.879 ( -0.016 0.000 0.015) 0.022 30.880 ( -0.046 0.000 0.001) 0.046 30.885 ( 0.062 0.000 -0.086) 0.106 30.888 ( -0.315 0.000 0.089) 0.327 ======================= Grid point 25 (13/22) ======================= q-point: (-0.43 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -4.990 0.000 -0.290) 4.998 0.898 ( -4.909 0.000 -1.399) 5.104 1.008 ( -7.468 0.000 -4.682) 8.814 1.100 ( 4.085 0.000 4.188) 5.850 1.151 ( -7.982 0.000 -1.915) 8.209 1.214 ( -3.862 0.000 2.632) 4.673 1.232 ( -1.668 0.000 -1.079) 1.987 1.257 ( 3.995 0.000 3.093) 5.053 1.264 ( -4.582 0.000 -3.457) 5.740 1.384 ( 11.722 0.000 1.437) 11.810 1.447 ( -5.511 0.000 1.533) 5.720 1.490 ( 3.482 0.000 1.031) 3.631 1.491 ( 2.360 0.000 -0.465) 2.405 1.542 ( -4.653 0.000 -0.965) 4.752 1.593 ( 0.752 0.000 -5.793) 5.842 1.623 ( 1.307 0.000 -0.408) 1.369 1.641 ( 4.347 0.000 0.496) 4.375 1.663 ( 1.087 0.000 -2.185) 2.440 1.670 ( -1.477 0.000 2.570) 2.964 1.711 ( -0.445 0.000 1.169) 1.251 1.734 ( -0.677 0.000 -1.558) 1.699 1.761 ( 2.213 0.000 1.090) 2.467 1.803 ( 1.695 0.000 4.952) 5.235 1.809 ( -4.042 0.000 -1.177) 4.210 1.878 ( -4.598 0.000 0.201) 4.602 1.893 ( -5.637 0.000 1.331) 5.792 1.990 ( -0.815 0.000 -3.262) 3.362 2.002 ( 1.909 0.000 0.534) 1.982 2.067 ( 0.929 0.000 0.864) 1.269 2.082 ( -2.444 0.000 -3.579) 4.334 2.096 ( -1.209 0.000 1.438) 1.879 2.124 ( 1.491 0.000 -0.586) 1.602 2.144 ( -1.775 0.000 0.323) 1.804 2.172 ( 0.602 0.000 -0.945) 1.120 2.187 ( -2.467 0.000 -1.478) 2.875 2.205 ( -2.319 0.000 0.573) 2.389 2.211 ( -0.256 0.000 -1.281) 1.306 2.256 ( 1.566 0.000 1.771) 2.364 2.280 ( 1.011 0.000 2.005) 2.245 2.322 ( -0.823 0.000 -1.115) 1.385 2.325 ( -2.020 0.000 -1.759) 2.678 2.362 ( 0.430 0.000 2.703) 2.737 2.403 ( 2.785 0.000 1.036) 2.971 2.415 ( -3.439 0.000 0.695) 3.509 2.438 ( -1.066 0.000 -3.414) 3.577 2.500 ( -3.318 0.000 -1.888) 3.817 2.515 ( 4.458 0.000 -0.268) 4.466 2.560 ( 4.636 0.000 -2.420) 5.230 2.628 ( -7.500 0.000 0.702) 7.533 2.709 ( -3.739 0.000 3.619) 5.204 2.715 ( -2.820 0.000 -2.914) 4.056 2.726 ( 0.705 0.000 2.095) 2.210 2.732 ( -6.820 0.000 -2.663) 7.321 2.804 ( 4.590 0.000 -0.157) 4.593 2.815 ( 3.400 0.000 1.847) 3.869 2.847 ( 0.649 0.000 2.952) 3.022 2.869 ( 1.923 0.000 -1.287) 2.314 2.875 ( 2.648 0.000 -0.628) 2.722 2.950 ( 0.717 0.000 3.055) 3.138 2.954 ( 2.180 0.000 -1.809) 2.833 3.008 ( 1.906 0.000 1.124) 2.213 3.019 ( -3.872 0.000 -1.843) 4.288 3.104 ( 0.155 0.000 -0.481) 0.506 3.135 ( 1.217 0.000 -0.973) 1.558 3.175 ( -1.563 0.000 2.429) 2.888 3.205 ( 2.846 0.000 2.283) 3.649 3.267 ( 0.337 0.000 0.043) 0.340 3.294 ( -4.934 0.000 -4.949) 6.988 3.305 ( 2.870 0.000 0.824) 2.986 3.343 ( 6.203 0.000 1.678) 6.426 3.406 ( -4.509 0.000 2.997) 5.415 3.428 ( 0.529 0.000 -3.800) 3.837 3.429 ( 0.831 0.000 -0.138) 0.842 3.480 ( 0.185 0.000 0.165) 0.248 3.495 ( -2.884 0.000 0.668) 2.961 3.524 ( 1.315 0.000 1.884) 2.298 3.549 ( -2.295 0.000 0.742) 2.412 3.554 ( 3.174 0.000 -0.523) 3.216 3.557 ( -2.231 0.000 -1.590) 2.739 3.582 ( 5.414 0.000 2.614) 6.012 3.600 ( 7.148 0.000 -3.054) 7.773 3.633 ( -2.472 0.000 -1.392) 2.837 3.663 ( 4.653 0.000 -0.592) 4.691 3.682 ( 5.449 0.000 2.673) 6.069 3.701 ( -1.663 0.000 -1.451) 2.207 3.715 ( 1.406 0.000 1.577) 2.113 3.760 ( 2.474 0.000 1.992) 3.176 3.776 ( 1.063 0.000 0.068) 1.065 3.825 ( -1.658 0.000 -0.187) 1.668 3.834 ( -3.297 0.000 1.596) 3.663 3.878 ( 2.960 0.000 0.187) 2.966 3.900 ( 1.098 0.000 2.680) 2.896 3.973 ( 0.240 0.000 -4.914) 4.920 3.979 ( -0.308 0.000 -2.152) 2.174 4.019 ( 0.843 0.000 2.172) 2.330 4.020 ( -1.896 0.000 -0.688) 2.017 4.058 ( 1.961 0.000 1.689) 2.588 4.062 ( 1.032 0.000 0.804) 1.308 4.088 ( 0.251 0.000 -0.947) 0.979 4.092 ( -0.307 0.000 -1.576) 1.605 4.163 ( -1.224 0.000 -1.507) 1.941 4.168 ( -0.392 0.000 -0.832) 0.920 4.201 ( -0.083 0.000 0.799) 0.803 4.216 ( 0.783 0.000 0.283) 0.833 4.263 ( -0.251 0.000 3.388) 3.398 4.287 ( -2.412 0.000 -2.511) 3.482 4.362 ( -1.834 0.000 3.483) 3.936 4.401 ( -1.439 0.000 -0.358) 1.483 4.410 ( 1.197 0.000 0.795) 1.437 4.432 ( 3.820 0.000 0.349) 3.836 4.462 ( 2.134 0.000 1.977) 2.909 4.465 ( -0.347 0.000 -1.613) 1.650 4.600 ( 0.300 0.000 0.298) 0.423 4.624 ( -0.688 0.000 -1.335) 1.502 4.641 ( -0.685 0.000 1.564) 1.707 4.650 ( 1.720 0.000 0.630) 1.832 4.656 ( -0.614 0.000 -0.335) 0.700 4.675 ( -0.427 0.000 -2.078) 2.121 4.762 ( -0.237 0.000 1.671) 1.688 4.787 ( 0.064 0.000 -0.961) 0.963 4.840 ( -2.877 0.000 0.325) 2.896 4.887 ( 0.282 0.000 -2.356) 2.373 4.958 ( -1.276 0.000 2.655) 2.945 4.979 ( -0.950 0.000 -0.858) 1.280 5.007 ( 0.656 0.000 -0.135) 0.670 5.008 ( -0.252 0.000 -2.141) 2.156 5.063 ( 0.376 0.000 1.127) 1.188 5.073 ( 0.430 0.000 -0.466) 0.634 5.109 ( -1.180 0.000 2.239) 2.531 5.175 ( 0.807 0.000 -1.214) 1.457 5.213 ( 0.809 0.000 0.040) 0.810 5.221 ( 1.613 0.000 -2.930) 3.344 5.275 ( 0.100 0.000 1.469) 1.472 5.277 ( -0.750 0.000 -0.606) 0.964 5.319 ( 0.211 0.000 0.137) 0.252 5.325 ( -0.081 0.000 -0.363) 0.372 5.374 ( -1.021 0.000 -0.688) 1.231 5.388 ( 0.470 0.000 -0.920) 1.033 5.413 ( -1.195 0.000 1.997) 2.327 5.446 ( -0.511 0.000 0.939) 1.070 5.448 ( 0.281 0.000 -0.944) 0.985 5.478 ( -1.017 0.000 0.713) 1.242 5.481 ( 0.641 0.000 -2.214) 2.305 5.512 ( -0.581 0.000 0.124) 0.594 5.528 ( 0.882 0.000 -0.397) 0.967 5.544 ( 1.860 0.000 -2.752) 3.321 5.615 ( -1.351 0.000 1.024) 1.695 5.620 ( -1.093 0.000 0.392) 1.161 5.631 ( 0.021 0.000 -0.190) 0.191 5.639 ( 0.089 0.000 0.631) 0.637 5.714 ( -1.842 0.000 -0.678) 1.963 5.731 ( 1.037 0.000 0.208) 1.057 5.768 ( 0.732 0.000 0.001) 0.732 5.773 ( 0.859 0.000 -0.072) 0.862 5.839 ( -0.822 0.000 2.938) 3.051 5.859 ( -0.986 0.000 3.271) 3.416 5.877 ( 0.443 0.000 -1.307) 1.380 5.889 ( -0.264 0.000 2.568) 2.581 5.913 ( 0.128 0.000 -0.436) 0.454 5.927 ( -0.515 0.000 -3.803) 3.838 5.970 ( -1.324 0.000 1.654) 2.119 6.008 ( 0.880 0.000 -1.413) 1.664 6.062 ( 2.593 0.000 2.634) 3.696 6.066 ( -3.171 0.000 -3.247) 4.538 6.077 ( -1.407 0.000 -0.392) 1.461 6.106 ( 1.950 0.000 1.124) 2.250 6.112 ( -1.508 0.000 1.734) 2.298 6.165 ( 2.175 0.000 1.183) 2.476 6.179 ( 1.487 0.000 0.939) 1.759 6.188 ( -1.963 0.000 -3.571) 4.075 6.217 ( 0.665 0.000 0.376) 0.764 6.234 ( 0.128 0.000 -2.494) 2.497 6.271 ( -0.784 0.000 -1.123) 1.369 6.280 ( 2.120 0.000 1.896) 2.844 6.400 ( 0.020 0.000 1.307) 1.307 6.402 ( 0.286 0.000 0.678) 0.736 6.416 ( -0.582 0.000 2.136) 2.214 6.439 ( -0.862 0.000 -1.086) 1.386 6.522 ( -0.768 0.000 -1.350) 1.553 6.530 ( 1.622 0.000 0.727) 1.777 6.613 ( -1.023 0.000 -0.725) 1.254 6.619 ( 0.428 0.000 0.043) 0.430 6.875 ( -3.119 0.000 0.632) 3.183 6.907 ( -0.549 0.000 -0.805) 0.974 7.052 ( -0.847 0.000 0.586) 1.030 7.060 ( -1.323 0.000 -0.928) 1.616 7.107 ( -1.516 0.000 -1.055) 1.847 7.112 ( -0.197 0.000 0.054) 0.205 7.211 ( -2.749 0.000 -0.126) 2.752 7.251 ( 1.837 0.000 0.582) 1.927 7.325 ( -0.428 0.000 0.405) 0.589 7.337 ( 0.257 0.000 -0.621) 0.672 14.123 ( -4.693 0.000 2.098) 5.141 14.177 ( -5.203 0.000 0.503) 5.227 14.235 ( 5.424 0.000 0.584) 5.456 14.268 ( 6.583 0.000 3.125) 7.287 14.514 ( -4.459 0.000 -2.858) 5.296 14.536 ( -1.048 0.000 -2.886) 3.071 14.659 ( -7.690 0.000 0.335) 7.697 14.772 ( 4.203 0.000 -0.669) 4.256 15.568 ( -4.976 0.000 0.079) 4.977 15.650 ( 3.740 0.000 2.132) 4.305 15.736 ( -4.715 0.000 -2.382) 5.282 15.853 ( 8.325 0.000 0.292) 8.330 16.838 ( -0.359 0.000 0.032) 0.360 16.842 ( -0.333 0.000 0.006) 0.333 16.842 ( 0.015 0.000 -0.080) 0.082 16.845 ( 0.016 0.000 0.001) 0.016 16.878 ( 0.137 0.000 0.361) 0.386 16.880 ( -0.145 0.000 -0.396) 0.422 16.888 ( 0.119 0.000 0.387) 0.405 16.889 ( -0.293 0.000 -0.350) 0.456 30.879 ( 0.017 0.000 -0.019) 0.025 30.879 ( 0.071 0.000 0.029) 0.077 30.884 ( -0.133 0.000 -0.009) 0.133 30.889 ( 0.365 0.000 0.009) 0.365 ======================= Grid point 26 (14/22) ======================= q-point: (-0.29 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -17.413 0.000 0.209) 17.414 0.727 ( -16.822 0.000 4.709) 17.469 0.933 ( -4.713 0.000 -4.005) 6.185 0.993 ( 3.482 0.000 -1.133) 3.662 1.141 ( -7.177 0.000 0.959) 7.241 1.181 ( -2.949 0.000 0.692) 3.029 1.192 ( -1.635 0.000 0.562) 1.729 1.254 ( 0.483 0.000 4.318) 4.345 1.312 ( -24.602 0.000 2.984) 24.782 1.374 ( 2.936 0.000 3.434) 4.518 1.386 ( -2.869 0.000 2.901) 4.080 1.436 ( -3.367 0.000 -7.966) 8.649 1.490 ( -6.060 0.000 -1.357) 6.210 1.532 ( 3.740 0.000 -2.042) 4.261 1.537 ( 0.826 0.000 -0.751) 1.116 1.543 ( 2.118 0.000 -1.917) 2.857 1.606 ( -0.313 0.000 -0.612) 0.687 1.695 ( -0.284 0.000 2.319) 2.336 1.705 ( 0.424 0.000 0.398) 0.582 1.732 ( 3.374 0.000 -1.047) 3.533 1.755 ( -1.456 0.000 -3.269) 3.578 1.765 ( 2.235 0.000 2.026) 3.017 1.817 ( 0.240 0.000 -0.630) 0.674 1.845 ( 0.969 0.000 1.219) 1.557 1.880 ( -3.035 0.000 -0.255) 3.046 1.902 ( 2.448 0.000 -0.187) 2.456 1.908 ( -3.253 0.000 1.917) 3.776 2.006 ( -3.434 0.000 -1.519) 3.755 2.007 ( -5.800 0.000 1.120) 5.907 2.076 ( 5.655 0.000 0.980) 5.740 2.106 ( -1.538 0.000 0.112) 1.542 2.107 ( 0.456 0.000 2.527) 2.568 2.117 ( -2.182 0.000 -1.447) 2.618 2.140 ( -1.863 0.000 1.405) 2.333 2.171 ( 0.475 0.000 -1.658) 1.725 2.189 ( -2.468 0.000 1.370) 2.823 2.195 ( 0.787 0.000 -0.740) 1.080 2.274 ( -1.000 0.000 2.559) 2.748 2.295 ( 0.733 0.000 -3.455) 3.532 2.298 ( 1.530 0.000 -2.160) 2.647 2.311 ( 2.217 0.000 -0.376) 2.248 2.372 ( -0.248 0.000 1.527) 1.547 2.386 ( -3.572 0.000 -0.321) 3.587 2.414 ( 1.412 0.000 0.606) 1.536 2.450 ( -0.973 0.000 2.246) 2.447 2.485 ( 4.518 0.000 -0.135) 4.520 2.551 ( 1.191 0.000 -0.330) 1.236 2.558 ( -1.431 0.000 -0.365) 1.477 2.593 ( -1.692 0.000 -1.474) 2.245 2.599 ( -2.742 0.000 -0.674) 2.824 2.631 ( 2.040 0.000 -0.439) 2.086 2.749 ( 0.635 0.000 3.136) 3.200 2.755 ( 1.548 0.000 -0.728) 1.711 2.812 ( -2.184 0.000 0.519) 2.245 2.847 ( 0.926 0.000 -1.248) 1.554 2.866 ( 2.064 0.000 -2.521) 3.258 2.911 ( -2.916 0.000 -0.738) 3.008 2.930 ( 0.975 0.000 1.010) 1.404 2.961 ( 2.592 0.000 0.807) 2.714 2.967 ( -2.700 0.000 3.193) 4.181 3.012 ( 1.755 0.000 0.424) 1.806 3.023 ( -0.967 0.000 -1.723) 1.976 3.124 ( 0.375 0.000 -2.286) 2.316 3.141 ( 0.001 0.000 -0.614) 0.614 3.175 ( 0.711 0.000 2.890) 2.976 3.204 ( 2.354 0.000 -1.920) 3.038 3.259 ( 2.335 0.000 -0.957) 2.524 3.283 ( -0.896 0.000 -1.615) 1.847 3.328 ( 1.748 0.000 -3.752) 4.139 3.334 ( -2.031 0.000 2.311) 3.077 3.370 ( -2.171 0.000 -2.258) 3.133 3.413 ( -5.031 0.000 1.718) 5.316 3.463 ( -0.443 0.000 1.593) 1.653 3.464 ( -0.066 0.000 0.692) 0.695 3.511 ( 6.563 0.000 3.605) 7.488 3.531 ( 0.136 0.000 0.817) 0.829 3.544 ( 1.628 0.000 -1.269) 2.064 3.588 ( 2.107 0.000 1.703) 2.709 3.594 ( 1.175 0.000 0.404) 1.242 3.619 ( 0.697 0.000 -0.810) 1.069 3.673 ( 5.318 0.000 -3.166) 6.189 3.674 ( 0.885 0.000 -0.379) 0.963 3.708 ( 6.504 0.000 -0.680) 6.539 3.750 ( 5.561 0.000 0.136) 5.562 3.768 ( -2.702 0.000 -1.060) 2.903 3.785 ( 5.153 0.000 0.028) 5.153 3.796 ( 0.667 0.000 1.195) 1.368 3.826 ( 0.507 0.000 1.458) 1.543 3.850 ( 7.927 0.000 0.319) 7.934 3.850 ( 3.929 0.000 3.194) 5.064 3.900 ( 0.378 0.000 -3.493) 3.514 3.941 ( 3.011 0.000 -1.239) 3.256 3.952 ( 2.935 0.000 -1.110) 3.138 3.960 ( -0.030 0.000 -2.089) 2.090 4.019 ( 1.224 0.000 2.030) 2.370 4.034 ( -3.008 0.000 2.056) 3.643 4.070 ( -1.111 0.000 0.099) 1.116 4.079 ( 3.323 0.000 -0.428) 3.351 4.093 ( 1.249 0.000 -0.603) 1.387 4.104 ( 1.221 0.000 0.629) 1.374 4.146 ( 0.749 0.000 1.865) 2.009 4.146 ( -0.432 0.000 -0.345) 0.553 4.193 ( -1.183 0.000 -1.251) 1.721 4.197 ( -2.031 0.000 -2.179) 2.979 4.255 ( 0.113 0.000 0.997) 1.003 4.260 ( -3.426 0.000 2.684) 4.352 4.351 ( -1.805 0.000 0.135) 1.810 4.377 ( -1.799 0.000 0.106) 1.802 4.402 ( -1.480 0.000 -1.256) 1.942 4.447 ( 0.605 0.000 -1.371) 1.499 4.508 ( 2.290 0.000 -0.297) 2.309 4.522 ( 1.781 0.000 2.932) 3.431 4.583 ( -2.253 0.000 -1.346) 2.624 4.592 ( -0.293 0.000 -0.082) 0.304 4.631 ( -2.946 0.000 -0.264) 2.957 4.644 ( 0.356 0.000 0.155) 0.388 4.674 ( 1.599 0.000 -0.120) 1.604 4.693 ( 3.466 0.000 -1.190) 3.665 4.756 ( -1.202 0.000 -1.550) 1.961 4.787 ( 0.449 0.000 0.459) 0.643 4.831 ( 0.295 0.000 3.918) 3.929 4.845 ( -1.907 0.000 -1.290) 2.302 4.930 ( -2.386 0.000 -1.023) 2.596 4.944 ( -2.049 0.000 0.988) 2.274 5.009 ( 1.962 0.000 0.699) 2.083 5.034 ( 1.335 0.000 -1.162) 1.770 5.068 ( -0.661 0.000 0.060) 0.663 5.071 ( 0.099 0.000 -1.111) 1.116 5.160 ( -1.001 0.000 -0.653) 1.195 5.166 ( 3.302 0.000 4.117) 5.278 5.203 ( -2.048 0.000 -0.279) 2.067 5.255 ( 3.766 0.000 -1.049) 3.909 5.265 ( -0.022 0.000 -0.267) 0.268 5.295 ( -0.835 0.000 2.782) 2.905 5.319 ( 0.209 0.000 0.264) 0.337 5.324 ( -0.284 0.000 -0.294) 0.409 5.350 ( -0.574 0.000 -0.065) 0.578 5.390 ( 0.534 0.000 0.334) 0.630 5.422 ( -0.256 0.000 2.179) 2.194 5.429 ( -1.057 0.000 -0.747) 1.294 5.445 ( -0.512 0.000 0.129) 0.528 5.451 ( -0.196 0.000 -4.828) 4.832 5.471 ( -0.949 0.000 1.538) 1.807 5.500 ( -1.229 0.000 0.188) 1.243 5.532 ( 0.068 0.000 -1.535) 1.537 5.545 ( 0.590 0.000 -0.191) 0.621 5.588 ( -2.411 0.000 -0.652) 2.498 5.620 ( 0.068 0.000 2.150) 2.151 5.631 ( 0.151 0.000 -0.580) 0.599 5.635 ( -1.494 0.000 1.724) 2.281 5.672 ( -0.898 0.000 -1.630) 1.861 5.754 ( 0.790 0.000 0.564) 0.971 5.782 ( 0.739 0.000 -0.039) 0.740 5.799 ( 2.391 0.000 -0.242) 2.403 5.858 ( -1.043 0.000 2.434) 2.648 5.868 ( -0.184 0.000 0.985) 1.002 5.871 ( -1.654 0.000 -2.576) 3.061 5.876 ( 0.047 0.000 -1.814) 1.815 5.891 ( -0.456 0.000 -2.013) 2.064 5.901 ( -0.876 0.000 1.425) 1.673 5.954 ( -1.349 0.000 0.113) 1.354 5.996 ( -0.439 0.000 -1.554) 1.615 6.009 ( 1.012 0.000 -1.943) 2.191 6.064 ( -0.389 0.000 1.615) 1.661 6.104 ( -1.928 0.000 2.291) 2.994 6.116 ( 0.932 0.000 2.290) 2.473 6.138 ( 1.879 0.000 -1.733) 2.556 6.147 ( 0.015 0.000 -1.036) 1.036 6.191 ( 1.310 0.000 0.786) 1.528 6.218 ( -0.037 0.000 -0.377) 0.379 6.231 ( 1.394 0.000 2.808) 3.135 6.246 ( -0.101 0.000 -2.301) 2.303 6.252 ( 1.245 0.000 0.541) 1.357 6.328 ( 1.374 0.000 0.625) 1.510 6.389 ( -1.192 0.000 -2.069) 2.388 6.403 ( 0.242 0.000 -0.951) 0.981 6.417 ( -0.915 0.000 -0.296) 0.962 6.425 ( -1.213 0.000 2.798) 3.049 6.496 ( -0.264 0.000 -1.636) 1.657 6.546 ( 0.361 0.000 -0.559) 0.666 6.587 ( -1.652 0.000 0.247) 1.670 6.634 ( 0.763 0.000 0.332) 0.832 6.805 ( -5.785 0.000 1.640) 6.013 6.874 ( -1.807 0.000 -1.223) 2.182 6.996 ( -4.283 0.000 -1.056) 4.411 7.012 ( -2.665 0.000 -0.954) 2.831 7.093 ( -1.228 0.000 1.786) 2.167 7.104 ( -1.903 0.000 1.277) 2.292 7.171 ( -1.582 0.000 -0.069) 1.583 7.259 ( -0.455 0.000 -0.702) 0.836 7.320 ( -0.770 0.000 0.571) 0.959 7.342 ( 0.819 0.000 -1.522) 1.729 14.071 ( -3.237 0.000 2.292) 3.967 14.096 ( -3.772 0.000 -0.089) 3.773 14.301 ( 2.359 0.000 -3.425) 4.159 14.393 ( -8.004 0.000 0.423) 8.015 14.393 ( 6.180 0.000 -4.049) 7.388 14.485 ( -3.745 0.000 2.549) 4.530 14.530 ( -6.937 0.000 4.029) 8.022 14.809 ( 1.240 0.000 -1.791) 2.178 15.491 ( -4.038 0.000 0.276) 4.048 15.637 ( -3.776 0.000 -2.302) 4.423 15.745 ( 4.218 0.000 2.547) 4.927 16.008 ( 9.351 0.000 -0.710) 9.378 16.831 ( -0.521 0.000 0.169) 0.548 16.834 ( -0.559 0.000 0.077) 0.565 16.839 ( -0.283 0.000 -0.090) 0.297 16.844 ( -0.218 0.000 0.064) 0.227 16.874 ( -0.082 0.000 -0.396) 0.405 16.880 ( -0.334 0.000 -0.295) 0.446 16.882 ( -0.032 0.000 0.223) 0.225 16.893 ( 0.075 0.000 0.430) 0.436 30.880 ( 0.080 0.000 -0.020) 0.082 30.881 ( 0.124 0.000 -0.040) 0.130 30.883 ( 0.026 0.000 0.110) 0.113 30.896 ( 0.514 0.000 -0.062) 0.518 ======================= Grid point 27 (15/22) ======================= q-point: (-0.14 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -15.630 0.000 9.309) 18.192 0.500 ( -17.304 0.000 14.439) 22.537 0.801 ( -18.867 0.000 13.178) 23.014 0.939 ( -13.234 0.000 0.626) 13.249 1.022 ( -0.589 0.000 -1.428) 1.545 1.077 ( -0.132 0.000 0.945) 0.954 1.137 ( -3.817 0.000 6.251) 7.324 1.172 ( -2.244 0.000 -10.470) 10.708 1.231 ( -0.061 0.000 -1.426) 1.427 1.277 ( -2.409 0.000 5.070) 5.613 1.383 ( -6.030 0.000 6.743) 9.046 1.457 ( 2.363 0.000 -0.175) 2.369 1.479 ( 1.052 0.000 -1.616) 1.928 1.524 ( -4.777 0.000 4.017) 6.242 1.543 ( 1.232 0.000 0.437) 1.307 1.584 ( 0.188 0.000 -1.858) 1.867 1.597 ( 1.198 0.000 -1.491) 1.913 1.658 ( -4.414 0.000 2.524) 5.084 1.712 ( -0.649 0.000 1.849) 1.960 1.732 ( 3.199 0.000 -2.357) 3.973 1.743 ( 1.893 0.000 -2.856) 3.427 1.768 ( 0.221 0.000 -1.253) 1.272 1.812 ( -0.626 0.000 2.936) 3.002 1.836 ( -3.790 0.000 -1.570) 4.102 1.841 ( -0.668 0.000 0.481) 0.823 1.868 ( 2.538 0.000 -0.872) 2.684 1.911 ( -4.251 0.000 -0.895) 4.344 1.968 ( 3.640 0.000 -0.795) 3.726 2.018 ( 2.087 0.000 -0.302) 2.109 2.081 ( -3.947 0.000 -0.182) 3.952 2.086 ( -0.631 0.000 -0.061) 0.634 2.097 ( -5.520 0.000 2.874) 6.223 2.103 ( -1.305 0.000 -1.772) 2.200 2.104 ( 3.954 0.000 -7.129) 8.152 2.153 ( -1.483 0.000 2.297) 2.734 2.178 ( -0.643 0.000 -3.694) 3.749 2.233 ( 1.783 0.000 -3.501) 3.929 2.281 ( 3.078 0.000 0.747) 3.167 2.311 ( 1.136 0.000 -0.804) 1.392 2.313 ( -0.511 0.000 4.939) 4.965 2.338 ( 0.698 0.000 2.966) 3.047 2.368 ( 3.051 0.000 -2.994) 4.275 2.395 ( 2.543 0.000 -2.606) 3.641 2.457 ( 1.854 0.000 -1.412) 2.331 2.488 ( -2.077 0.000 -2.257) 3.067 2.503 ( 3.323 0.000 1.579) 3.679 2.522 ( 0.387 0.000 1.453) 1.503 2.589 ( 0.823 0.000 2.662) 2.786 2.598 ( 1.484 0.000 -1.167) 1.888 2.599 ( 2.818 0.000 -0.915) 2.962 2.678 ( -0.913 0.000 1.989) 2.189 2.739 ( -1.175 0.000 -4.957) 5.095 2.764 ( 0.361 0.000 -1.048) 1.109 2.767 ( -1.367 0.000 0.480) 1.448 2.840 ( 0.737 0.000 -4.584) 4.643 2.852 ( -1.843 0.000 2.698) 3.267 2.863 ( -1.142 0.000 1.597) 1.963 2.879 ( -3.358 0.000 -4.499) 5.614 2.939 ( -3.077 0.000 0.667) 3.149 2.961 ( -3.142 0.000 1.314) 3.406 3.006 ( 1.596 0.000 1.866) 2.455 3.050 ( 3.001 0.000 -1.950) 3.579 3.093 ( -0.144 0.000 -5.775) 5.776 3.141 ( 1.150 0.000 0.068) 1.152 3.221 ( 1.249 0.000 -2.793) 3.060 3.240 ( -0.729 0.000 6.081) 6.124 3.246 ( -1.610 0.000 -0.142) 1.616 3.296 ( 4.599 0.000 1.796) 4.937 3.307 ( 3.423 0.000 -5.185) 6.213 3.345 ( -5.321 0.000 3.236) 6.228 3.378 ( 1.120 0.000 0.301) 1.160 3.403 ( 2.465 0.000 4.350) 5.000 3.451 ( -2.356 0.000 4.584) 5.154 3.467 ( 0.986 0.000 -0.648) 1.180 3.555 ( -1.566 0.000 1.579) 2.224 3.572 ( 0.756 0.000 2.068) 2.202 3.591 ( -1.781 0.000 0.289) 1.804 3.616 ( 4.459 0.000 2.213) 4.978 3.639 ( 4.344 0.000 1.719) 4.672 3.673 ( 2.998 0.000 2.399) 3.840 3.718 ( 0.698 0.000 -2.930) 3.013 3.730 ( 3.518 0.000 1.742) 3.926 3.738 ( -0.100 0.000 0.166) 0.194 3.744 ( 0.262 0.000 -3.251) 3.262 3.771 ( 0.340 0.000 -3.097) 3.116 3.810 ( 1.975 0.000 -5.246) 5.605 3.837 ( 3.518 0.000 -1.928) 4.012 3.871 ( 2.487 0.000 2.144) 3.283 3.880 ( -3.469 0.000 -0.006) 3.469 3.896 ( 3.218 0.000 -1.976) 3.776 3.935 ( 3.053 0.000 -1.389) 3.354 3.971 ( 2.972 0.000 -0.630) 3.038 3.979 ( 5.644 0.000 -5.002) 7.542 4.014 ( 3.522 0.000 -1.637) 3.884 4.015 ( -0.008 0.000 1.913) 1.913 4.039 ( 0.807 0.000 -0.672) 1.050 4.088 ( 1.040 0.000 0.461) 1.137 4.093 ( -2.696 0.000 0.160) 2.701 4.110 ( -0.386 0.000 0.018) 0.386 4.119 ( -0.953 0.000 -1.734) 1.979 4.147 ( -1.801 0.000 0.146) 1.807 4.165 ( -0.157 0.000 2.098) 2.104 4.191 ( 3.150 0.000 -1.244) 3.386 4.201 ( -0.191 0.000 4.312) 4.316 4.219 ( -2.334 0.000 2.065) 3.116 4.264 ( -1.559 0.000 3.288) 3.639 4.313 ( -3.134 0.000 -0.872) 3.253 4.331 ( -3.404 0.000 -2.942) 4.500 4.339 ( -1.540 0.000 3.893) 4.186 4.461 ( 1.001 0.000 0.773) 1.264 4.498 ( -1.126 0.000 -1.232) 1.669 4.552 ( -0.260 0.000 0.163) 0.307 4.570 ( -2.265 0.000 -1.918) 2.968 4.580 ( -2.895 0.000 0.626) 2.962 4.585 ( 1.807 0.000 3.412) 3.861 4.653 ( 1.211 0.000 -0.303) 1.248 4.707 ( 2.865 0.000 -1.141) 3.083 4.715 ( 1.116 0.000 -4.259) 4.403 4.758 ( 4.252 0.000 -1.057) 4.381 4.788 ( -0.967 0.000 -1.805) 2.047 4.821 ( -0.851 0.000 -1.158) 1.438 4.877 ( -0.992 0.000 3.143) 3.296 4.898 ( -0.521 0.000 -0.147) 0.542 4.915 ( -0.885 0.000 -0.378) 0.962 4.992 ( -1.073 0.000 -1.602) 1.928 5.043 ( -2.214 0.000 0.005) 2.214 5.070 ( 3.452 0.000 0.190) 3.457 5.102 ( 2.486 0.000 0.991) 2.677 5.148 ( -0.015 0.000 0.575) 0.575 5.169 ( -1.703 0.000 2.197) 2.780 5.261 ( 0.930 0.000 -0.298) 0.976 5.262 ( 1.897 0.000 2.636) 3.247 5.278 ( -1.247 0.000 0.223) 1.267 5.298 ( -2.479 0.000 0.749) 2.590 5.303 ( 0.385 0.000 1.589) 1.635 5.331 ( 1.323 0.000 -1.955) 2.360 5.354 ( 0.861 0.000 -0.390) 0.945 5.388 ( -1.227 0.000 -0.028) 1.228 5.406 ( -0.635 0.000 -0.725) 0.963 5.412 ( 0.041 0.000 -1.586) 1.587 5.428 ( -1.299 0.000 0.027) 1.299 5.441 ( -1.900 0.000 -0.603) 1.994 5.459 ( 1.173 0.000 0.968) 1.520 5.516 ( 1.277 0.000 2.403) 2.721 5.520 ( 0.312 0.000 -1.606) 1.636 5.556 ( -0.436 0.000 3.196) 3.225 5.559 ( 1.196 0.000 0.113) 1.202 5.612 ( -1.210 0.000 -0.068) 1.212 5.638 ( 0.774 0.000 -0.241) 0.810 5.640 ( 0.118 0.000 2.538) 2.540 5.683 ( 2.039 0.000 -0.061) 2.040 5.752 ( -1.036 0.000 -0.964) 1.415 5.793 ( -1.329 0.000 -1.787) 2.227 5.807 ( 1.718 0.000 0.108) 1.721 5.824 ( -2.172 0.000 -1.999) 2.952 5.836 ( -0.647 0.000 -0.885) 1.096 5.857 ( -2.088 0.000 -2.952) 3.616 5.872 ( 2.732 0.000 -0.366) 2.756 5.887 ( 1.163 0.000 -2.171) 2.463 5.902 ( -0.784 0.000 1.939) 2.091 5.947 ( -1.121 0.000 2.156) 2.430 5.976 ( -0.485 0.000 -0.103) 0.496 5.988 ( -4.380 0.000 -2.683) 5.137 6.070 ( -0.004 0.000 0.778) 0.778 6.126 ( 0.125 0.000 -0.546) 0.561 6.132 ( 2.584 0.000 1.934) 3.227 6.164 ( 1.197 0.000 -0.390) 1.259 6.167 ( 2.039 0.000 0.613) 2.130 6.192 ( -1.309 0.000 -1.735) 2.173 6.237 ( 1.467 0.000 0.519) 1.556 6.256 ( 0.666 0.000 0.073) 0.670 6.270 ( 3.778 0.000 6.759) 7.744 6.278 ( -0.450 0.000 0.331) 0.559 6.317 ( -0.127 0.000 -1.057) 1.064 6.337 ( -1.937 0.000 -1.592) 2.507 6.391 ( -0.867 0.000 -1.540) 1.767 6.401 ( -0.065 0.000 0.191) 0.201 6.449 ( 0.997 0.000 3.505) 3.644 6.488 ( 0.449 0.000 -0.599) 0.748 6.544 ( 0.312 0.000 -0.495) 0.585 6.562 ( -1.964 0.000 1.060) 2.232 6.632 ( -0.898 0.000 -0.956) 1.311 6.747 ( -3.044 0.000 3.534) 4.664 6.834 ( -0.486 0.000 -2.666) 2.710 6.928 ( -2.873 0.000 0.813) 2.986 6.965 ( -1.870 0.000 -0.133) 1.874 7.075 ( -2.709 0.000 1.516) 3.104 7.087 ( -1.366 0.000 1.495) 2.025 7.148 ( -1.228 0.000 -0.400) 1.292 7.229 ( -2.319 0.000 -5.118) 5.619 7.285 ( -4.092 0.000 -3.568) 5.429 7.309 ( -0.849 0.000 0.011) 0.849 14.074 ( -0.586 0.000 4.087) 4.128 14.099 ( 2.572 0.000 7.277) 7.718 14.254 ( -1.892 0.000 -3.297) 3.801 14.276 ( -6.588 0.000 2.293) 6.975 14.346 ( -3.164 0.000 -4.202) 5.260 14.444 ( -0.116 0.000 -3.292) 3.294 14.574 ( 1.270 0.000 4.564) 4.737 14.744 ( -5.211 0.000 -7.376) 9.031 15.444 ( -2.176 0.000 1.072) 2.426 15.560 ( -1.624 0.000 -3.829) 4.159 15.846 ( 2.714 0.000 6.066) 6.645 16.124 ( 6.212 0.000 -3.993) 7.385 16.826 ( -0.402 0.000 0.212) 0.455 16.829 ( -0.059 0.000 0.568) 0.571 16.833 ( -0.263 0.000 -0.122) 0.290 16.839 ( -0.371 0.000 0.068) 0.377 16.871 ( 0.106 0.000 -0.143) 0.178 16.875 ( -0.013 0.000 -0.054) 0.056 16.881 ( -0.157 0.000 -0.005) 0.157 16.897 ( -0.025 0.000 -0.038) 0.045 30.881 ( 0.072 0.000 -0.026) 0.076 30.882 ( 0.055 0.000 -0.098) 0.113 30.887 ( 0.116 0.000 0.325) 0.345 30.903 ( 0.371 0.000 -0.258) 0.452 ======================= Grid point 28 (16/22) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 2.531 13.832 10.603) 17.612 0.655 ( -1.279 12.082 12.988) 17.785 0.846 ( 0.884 4.307 -5.677) 7.180 0.902 ( -2.717 -1.578 2.652) 4.112 0.962 ( -1.631 -10.474 3.504) 11.165 1.030 ( 1.725 0.732 -7.777) 7.999 1.051 ( -3.005 7.176 17.065) 18.755 1.083 ( 1.118 -7.506 0.489) 7.604 1.203 ( -0.924 -7.995 -6.156) 10.132 1.234 ( 0.633 2.347 5.757) 6.249 1.273 ( -0.687 -3.631 -0.559) 3.737 1.445 ( 0.981 -3.758 8.773) 9.594 1.508 ( 1.022 1.354 -1.899) 2.546 1.566 ( 1.278 3.804 1.081) 4.156 1.578 ( 0.745 -1.728 0.790) 2.040 1.606 ( 0.351 2.750 -0.891) 2.912 1.628 ( -1.162 1.545 0.460) 1.987 1.632 ( 0.026 1.000 0.867) 1.324 1.696 ( -1.385 -0.179 2.503) 2.866 1.754 ( 2.086 -2.042 1.440) 3.255 1.775 ( 0.244 0.523 -0.852) 1.029 1.781 ( -1.360 -0.701 3.633) 3.942 1.814 ( 1.232 2.513 -2.710) 3.896 1.837 ( 2.598 1.247 -3.156) 4.274 1.874 ( -0.841 0.150 3.887) 3.980 1.890 ( -0.944 -0.967 0.013) 1.351 1.892 ( 0.586 1.673 3.840) 4.230 1.935 ( 0.156 -1.912 -0.635) 2.021 1.980 ( -2.265 -0.806 -2.872) 3.745 2.023 ( 2.712 -1.622 -7.193) 7.856 2.077 ( 0.441 2.157 0.208) 2.212 2.094 ( -3.142 1.784 -0.253) 3.621 2.100 ( 2.094 2.223 -3.464) 4.618 2.123 ( 0.053 1.016 -4.464) 4.579 2.150 ( -0.176 0.347 -2.237) 2.271 2.184 ( -1.601 -0.798 -3.735) 4.141 2.242 ( 0.468 2.922 -0.119) 2.962 2.294 ( -0.762 -1.931 0.844) 2.241 2.297 ( 1.190 -0.012 -2.903) 3.137 2.325 ( -0.459 -0.971 -1.048) 1.501 2.340 ( 0.290 0.590 -0.732) 0.983 2.372 ( 1.488 -0.677 -1.714) 2.368 2.408 ( 0.408 1.776 -2.250) 2.895 2.445 ( -2.384 -1.599 -0.061) 2.871 2.491 ( -2.540 -1.524 -1.957) 3.551 2.499 ( -0.806 -0.861 -3.044) 3.264 2.509 ( 0.365 -0.937 1.125) 1.509 2.520 ( 0.937 -2.327 -0.102) 2.510 2.570 ( -0.272 0.750 -3.072) 3.174 2.598 ( 0.456 -2.430 -3.060) 3.934 2.678 ( -0.607 0.281 2.862) 2.939 2.706 ( -2.386 -2.524 0.966) 3.605 2.755 ( -0.237 -0.628 1.711) 1.838 2.768 ( 0.743 -1.641 0.742) 1.948 2.787 ( 2.691 0.723 -0.323) 2.805 2.806 ( 2.822 0.584 -3.677) 4.672 2.876 ( 2.450 2.869 -0.034) 3.773 2.894 ( -2.680 2.262 -0.851) 3.608 2.932 ( 0.480 -0.972 3.301) 3.474 2.961 ( -1.377 -1.538 0.371) 2.097 3.037 ( -1.424 0.586 -0.962) 1.816 3.052 ( 0.258 -0.604 -1.106) 1.286 3.056 ( 1.072 -0.098 -0.659) 1.262 3.098 ( -3.357 -2.555 -2.575) 4.942 3.218 ( 0.902 1.464 1.646) 2.381 3.253 ( 1.077 1.646 -0.579) 2.050 3.260 ( -1.088 -1.437 1.267) 2.203 3.284 ( 2.477 0.025 -0.348) 2.501 3.389 ( -0.476 1.234 3.246) 3.505 3.423 ( 1.297 2.058 1.977) 3.135 3.432 ( 0.280 1.268 2.883) 3.162 3.458 ( 0.676 -0.460 1.295) 1.532 3.478 ( -0.101 2.710 0.056) 2.712 3.506 ( 0.930 -0.884 4.248) 4.438 3.544 ( -0.317 0.573 0.480) 0.812 3.584 ( -0.023 -1.442 1.335) 1.965 3.600 ( -0.398 -0.954 0.080) 1.037 3.617 ( -1.321 2.001 -0.661) 2.487 3.640 ( -0.859 -4.210 -1.828) 4.669 3.675 ( -0.318 -1.400 -0.071) 1.437 3.682 ( 1.350 -1.411 1.613) 2.533 3.691 ( -1.486 -2.256 1.408) 3.046 3.732 ( -2.227 1.297 1.582) 3.024 3.764 ( 1.762 -0.366 -0.723) 1.939 3.780 ( 2.065 -0.078 -1.627) 2.630 3.786 ( -0.480 -1.136 -0.992) 1.583 3.843 ( 1.066 -0.423 -0.685) 1.336 3.856 ( 1.539 -0.983 -0.705) 1.958 3.904 ( -0.721 0.694 -4.802) 4.905 3.918 ( 0.326 -0.783 -3.146) 3.258 3.921 ( 0.317 -0.569 -0.030) 0.652 3.951 ( -1.123 -2.734 0.344) 2.975 3.983 ( -0.836 1.157 -1.708) 2.226 3.999 ( -2.123 -0.169 -2.387) 3.199 4.024 ( 0.766 0.192 0.780) 1.110 4.029 ( -0.307 -0.310 0.452) 0.628 4.055 ( -0.311 0.789 -0.449) 0.959 4.072 ( 0.980 -0.968 -1.092) 1.758 4.126 ( -1.244 1.741 0.052) 2.140 4.135 ( 1.967 1.364 -0.330) 2.416 4.154 ( 0.178 1.224 0.327) 1.280 4.173 ( -0.877 0.482 -0.293) 1.043 4.196 ( -1.397 -0.654 3.040) 3.409 4.216 ( -1.583 -1.641 1.295) 2.622 4.260 ( 1.257 1.137 0.482) 1.762 4.280 ( 1.253 -0.897 -0.650) 1.672 4.306 ( -0.531 4.671 3.060) 5.609 4.348 ( -0.242 4.268 0.356) 4.290 4.394 ( 0.276 0.362 4.462) 4.485 4.475 ( 0.248 -3.316 -1.612) 3.695 4.495 ( 0.549 0.767 0.414) 1.030 4.511 ( -0.876 0.377 -1.010) 1.389 4.535 ( -0.412 0.084 2.660) 2.693 4.586 ( 0.064 -2.950 1.905) 3.512 4.608 ( -0.073 3.102 -0.821) 3.210 4.638 ( -0.141 0.465 0.829) 0.961 4.704 ( -0.363 0.513 -1.730) 1.840 4.725 ( -0.575 -0.837 -2.849) 3.024 4.754 ( 1.835 -0.162 0.514) 1.912 4.771 ( 0.055 -1.214 0.151) 1.225 4.806 ( -1.057 0.809 -2.331) 2.684 4.828 ( 0.437 -1.415 -2.584) 2.979 4.871 ( -0.559 -1.090 -0.165) 1.236 4.881 ( 0.579 -1.601 -0.797) 1.880 5.007 ( -0.552 -0.519 0.834) 1.127 5.008 ( 0.082 -0.594 0.977) 1.146 5.142 ( 0.781 2.401 0.365) 2.551 5.153 ( 1.294 1.079 -0.266) 1.706 5.164 ( 0.498 -0.479 0.627) 0.933 5.193 ( -0.844 1.117 2.003) 2.444 5.213 ( -1.344 -2.099 -2.917) 3.837 5.224 ( 0.089 -1.184 0.447) 1.268 5.277 ( -0.168 -0.560 0.612) 0.847 5.286 ( 0.915 -1.257 0.811) 1.754 5.317 ( -2.076 1.461 0.803) 2.663 5.337 ( 1.820 0.592 -0.113) 1.917 5.366 ( 1.546 -2.265 1.911) 3.343 5.372 ( -1.539 -2.374 0.957) 2.987 5.388 ( 0.843 0.513 -0.422) 1.073 5.399 ( 1.067 -0.198 -0.392) 1.153 5.438 ( -0.235 0.910 0.172) 0.956 5.441 ( 0.196 0.125 -1.330) 1.350 5.457 ( 0.617 -1.753 0.156) 1.865 5.474 ( -1.812 -0.398 -0.305) 1.881 5.537 ( -3.787 1.127 1.214) 4.133 5.559 ( 0.328 0.939 -0.597) 1.160 5.579 ( -1.294 0.527 1.386) 1.969 5.601 ( 1.940 -1.000 0.551) 2.251 5.614 ( -0.214 -0.264 0.051) 0.343 5.641 ( 0.390 -1.188 -1.180) 1.719 5.688 ( -0.834 0.588 1.161) 1.546 5.716 ( 1.377 -0.827 -0.835) 1.810 5.748 ( -0.022 -0.438 0.288) 0.525 5.761 ( -0.925 -1.058 -0.347) 1.448 5.788 ( 1.123 -1.039 -1.030) 1.844 5.796 ( 1.353 -0.464 -0.906) 1.693 5.838 ( -0.015 0.850 -0.212) 0.876 5.862 ( -0.110 -0.596 -1.647) 1.755 5.917 ( -0.653 0.988 1.915) 2.252 5.936 ( 0.047 0.118 0.296) 0.322 5.968 ( -1.464 1.190 2.860) 3.426 5.973 ( -0.026 1.753 1.603) 2.375 6.032 ( 3.422 1.230 0.102) 3.638 6.062 ( 2.287 -1.614 -0.370) 2.823 6.098 ( -2.091 -0.706 -0.804) 2.349 6.105 ( -0.637 -0.454 0.167) 0.799 6.143 ( -1.630 0.544 -2.395) 2.947 6.165 ( -3.068 -1.220 -2.561) 4.178 6.222 ( -0.340 -0.067 1.812) 1.845 6.250 ( 1.728 -1.797 -0.202) 2.501 6.256 ( -0.054 0.299 -0.311) 0.435 6.262 ( 1.274 1.149 -0.162) 1.723 6.307 ( 1.290 0.074 -0.947) 1.602 6.309 ( -1.214 -0.740 -0.320) 1.458 6.339 ( -1.425 -0.254 0.855) 1.681 6.344 ( 2.705 -0.413 0.110) 2.739 6.461 ( -0.559 0.608 2.908) 3.023 6.483 ( 0.214 -0.876 3.558) 3.670 6.511 ( -0.131 1.180 -1.468) 1.888 6.534 ( 0.453 -0.376 -0.316) 0.668 6.584 ( 0.703 1.248 0.895) 1.689 6.608 ( -0.248 -0.547 -1.728) 1.829 6.748 ( -1.551 0.391 1.024) 1.899 6.770 ( -0.086 -1.698 -0.382) 1.743 6.943 ( 0.698 0.824 0.785) 1.335 6.951 ( 0.227 -0.033 0.035) 0.232 7.077 ( 1.897 0.601 0.952) 2.206 7.080 ( -0.570 1.067 1.682) 2.072 7.092 ( 0.920 -0.600 0.326) 1.146 7.118 ( -1.854 -1.635 -0.527) 2.527 7.267 ( 0.132 0.764 0.133) 0.786 7.284 ( -0.344 -0.576 -0.923) 1.141 14.146 ( -1.230 0.742 8.934) 9.049 14.189 ( -5.614 -0.483 3.083) 6.424 14.222 ( 1.761 -2.019 3.650) 4.527 14.231 ( 1.568 -0.623 1.357) 2.165 14.260 ( 4.571 -4.781 6.525) 9.291 14.276 ( 1.421 -1.380 -1.933) 2.768 14.385 ( -0.774 0.509 -7.351) 7.409 14.464 ( -1.805 -7.040 -5.625) 9.190 15.733 ( -0.123 12.538 5.377) 13.643 15.907 ( -0.044 -2.850 6.936) 7.499 16.005 ( 0.344 14.935 -17.963) 23.364 16.131 ( 0.078 -0.300 -9.982) 9.987 16.823 ( -0.029 0.013 0.378) 0.379 16.827 ( -0.157 -0.300 0.136) 0.366 16.835 ( 0.106 0.065 0.042) 0.131 16.836 ( 0.011 -0.012 -0.018) 0.024 16.873 ( 0.022 -0.036 0.161) 0.166 16.875 ( -0.038 -0.133 0.100) 0.171 16.884 ( 0.028 0.203 -0.031) 0.208 16.885 ( -0.081 0.129 -0.070) 0.168 30.865 ( 0.010 -0.419 0.034) 0.420 30.868 ( -0.014 -0.629 -0.167) 0.651 30.908 ( 0.007 0.595 0.127) 0.608 30.912 ( -0.002 0.255 -0.203) 0.326 ======================= Grid point 29 (17/22) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 2.194 8.017 -3.293) 8.940 0.784 ( 6.287 7.934 4.985) 11.284 0.872 ( 5.851 5.274 4.026) 8.847 0.938 ( 3.960 1.792 1.767) 4.692 0.958 ( 0.932 -6.071 -2.710) 6.713 1.042 ( 1.313 -5.358 -0.084) 5.517 1.073 ( 4.650 -6.631 -2.245) 8.404 1.145 ( 3.326 -4.120 2.105) 5.698 1.256 ( 2.442 -2.952 1.269) 4.036 1.303 ( 5.512 -5.586 -2.189) 8.148 1.414 ( 6.642 7.405 12.119) 15.679 1.488 ( 3.887 3.059 -5.092) 7.099 1.526 ( -1.886 4.394 -2.708) 5.495 1.560 ( -0.876 1.243 -4.367) 4.624 1.580 ( 2.901 -1.919 3.780) 5.136 1.611 ( 2.570 2.048 -1.181) 3.492 1.626 ( 1.367 -0.596 -0.226) 1.508 1.660 ( -1.705 -0.800 1.749) 2.570 1.674 ( -0.985 1.715 -2.420) 3.125 1.734 ( -0.785 -0.754 -0.024) 1.088 1.746 ( 0.737 -0.501 -2.236) 2.407 1.791 ( -2.494 -2.055 1.020) 3.389 1.839 ( 0.097 1.438 -2.226) 2.652 1.860 ( -0.079 0.381 -0.053) 0.393 1.873 ( 0.190 -0.255 0.275) 0.420 1.880 ( 1.770 -0.227 1.910) 2.614 1.930 ( -1.506 1.997 -1.469) 2.901 1.953 ( 1.601 1.648 3.322) 4.039 1.988 ( 1.221 1.759 1.062) 2.390 2.010 ( 3.482 1.870 -1.313) 4.165 2.050 ( 1.067 -0.620 -3.981) 4.167 2.088 ( 1.733 1.213 0.860) 2.284 2.093 ( 1.083 -0.310 -0.235) 1.151 2.122 ( -0.457 -0.617 -0.194) 0.792 2.141 ( 1.316 1.232 1.305) 2.225 2.160 ( 1.428 -0.174 1.714) 2.237 2.247 ( -0.403 0.325 -0.624) 0.811 2.250 ( -1.032 -0.697 -0.114) 1.251 2.290 ( -0.641 -0.748 -1.841) 2.088 2.296 ( -1.459 -1.188 -1.051) 2.155 2.344 ( 0.146 0.611 0.140) 0.644 2.373 ( 0.118 -1.232 -3.283) 3.508 2.422 ( 1.102 -1.245 1.994) 2.596 2.460 ( 1.922 0.083 3.099) 3.648 2.468 ( 0.493 -1.235 1.967) 2.374 2.488 ( -0.583 2.231 -0.196) 2.315 2.510 ( 1.910 0.606 -0.595) 2.090 2.526 ( -1.919 0.926 0.802) 2.277 2.557 ( 2.742 -2.527 1.725) 4.108 2.576 ( 0.880 -4.278 -4.469) 6.249 2.649 ( -2.356 0.464 -0.250) 2.414 2.695 ( -1.780 -1.321 2.110) 3.060 2.734 ( -2.219 0.334 -2.246) 3.175 2.785 ( -1.744 -1.900 -0.402) 2.610 2.788 ( -0.604 -0.611 0.251) 0.895 2.825 ( 1.212 0.999 -2.356) 2.831 2.861 ( 1.492 -0.293 -1.649) 2.243 2.868 ( -0.736 -1.411 2.449) 2.920 2.963 ( 0.844 0.639 0.606) 1.220 2.980 ( 0.840 0.812 0.523) 1.280 3.014 ( -1.055 -0.311 -0.170) 1.113 3.040 ( -0.890 -1.229 0.185) 1.528 3.065 ( 1.047 1.717 0.948) 2.223 3.101 ( 2.327 -3.547 1.468) 4.489 3.184 ( -2.545 4.514 -1.355) 5.356 3.256 ( -1.392 2.865 -0.644) 3.250 3.278 ( 0.311 -1.690 0.528) 1.798 3.298 ( 0.838 -0.553 -1.973) 2.214 3.379 ( -1.654 2.036 0.736) 2.725 3.425 ( -1.190 -0.157 -1.359) 1.814 3.440 ( 0.293 0.325 -1.309) 1.381 3.462 ( -3.285 -1.153 0.613) 3.535 3.471 ( -0.927 3.387 2.357) 4.229 3.499 ( -1.861 -0.822 -0.409) 2.075 3.529 ( -2.551 -3.124 -1.097) 4.180 3.547 ( -2.914 -1.728 -0.242) 3.396 3.611 ( -2.769 -0.317 3.297) 4.317 3.619 ( -0.225 -2.690 -0.030) 2.700 3.630 ( 1.272 1.970 1.538) 2.805 3.650 ( -3.287 -0.823 -0.061) 3.389 3.661 ( -0.973 0.183 -2.428) 2.622 3.684 ( -2.299 -1.782 2.650) 3.935 3.713 ( -1.912 -0.736 0.448) 2.097 3.743 ( -3.196 -1.536 -1.345) 3.792 3.794 ( -1.159 1.181 -3.583) 3.947 3.801 ( -1.915 0.123 -0.822) 2.087 3.809 ( -1.958 -0.433 -2.709) 3.370 3.824 ( 1.015 -1.280 -0.012) 1.634 3.849 ( -1.365 0.537 0.761) 1.653 3.862 ( -0.096 -1.156 2.081) 2.382 3.891 ( -3.472 0.220 0.380) 3.500 3.912 ( -2.923 -0.855 -0.009) 3.046 3.968 ( -1.759 0.828 -0.349) 1.975 3.990 ( 0.798 -0.961 -0.601) 1.386 4.021 ( -0.502 0.356 0.619) 0.873 4.032 ( 0.900 -0.756 0.440) 1.255 4.048 ( -2.041 0.736 -0.212) 2.180 4.073 ( -0.814 -0.068 -0.432) 0.924 4.128 ( 0.524 0.950 0.338) 1.136 4.160 ( 0.462 -0.683 1.139) 1.406 4.161 ( -0.566 0.524 0.341) 0.843 4.181 ( 0.498 -1.029 -0.127) 1.150 4.227 ( 3.313 0.256 2.413) 4.106 4.242 ( 2.717 0.463 1.484) 3.131 4.266 ( -0.261 1.499 -0.931) 1.784 4.293 ( 1.484 -0.287 -2.386) 2.825 4.343 ( 0.275 4.489 1.713) 4.812 4.350 ( 0.442 4.898 -0.440) 4.937 4.431 ( -1.143 -2.010 3.669) 4.337 4.438 ( -1.083 -1.558 -3.114) 3.646 4.509 ( -0.227 0.288 1.008) 1.073 4.513 ( 1.530 0.108 -0.554) 1.631 4.558 ( 1.137 1.726 0.299) 2.088 4.595 ( 0.939 -0.844 -0.466) 1.346 4.618 ( -1.180 -0.041 -1.515) 1.921 4.633 ( 0.136 -1.134 2.239) 2.513 4.673 ( -1.714 0.827 -0.285) 1.925 4.701 ( 0.593 -0.638 0.061) 0.873 4.727 ( -2.414 0.541 -1.829) 3.077 4.763 ( -0.303 -1.179 -0.566) 1.343 4.783 ( -1.594 -0.004 -0.564) 1.691 4.826 ( 1.052 -3.190 2.436) 4.149 4.893 ( 2.701 -0.500 -0.345) 2.769 4.900 ( 2.998 -0.971 -0.469) 3.186 4.995 ( -1.477 1.261 0.564) 2.023 5.029 ( 1.008 -1.289 0.461) 1.699 5.110 ( -2.667 0.395 -0.647) 2.772 5.128 ( -2.377 2.328 -0.554) 3.373 5.146 ( -2.167 -2.399 -2.357) 4.001 5.180 ( -0.612 -2.008 1.146) 2.392 5.236 ( 1.914 0.469 1.566) 2.517 5.252 ( -1.312 -0.209 1.022) 1.676 5.288 ( 1.769 0.547 0.792) 2.014 5.302 ( 1.349 2.184 -1.252) 2.856 5.314 ( 1.448 -1.172 0.114) 1.867 5.348 ( 0.296 0.225 -1.305) 1.357 5.373 ( 0.065 -0.662 1.189) 1.362 5.385 ( -0.069 -0.317 0.321) 0.456 5.397 ( -0.815 -0.634 -1.346) 1.697 5.409 ( 1.529 -0.081 -1.163) 1.923 5.409 ( 0.756 -0.659 -0.816) 1.293 5.444 ( 0.088 -1.494 -0.985) 1.792 5.472 ( 2.580 0.820 1.425) 3.060 5.495 ( -0.669 1.415 0.937) 1.824 5.515 ( 2.379 -0.803 1.451) 2.901 5.567 ( -0.357 -1.781 1.367) 2.273 5.575 ( -0.102 1.909 0.194) 1.922 5.617 ( -0.051 -0.195 -0.078) 0.216 5.629 ( 0.240 -0.402 -0.021) 0.468 5.651 ( 1.297 -0.373 -0.293) 1.381 5.674 ( -1.030 1.050 1.025) 1.793 5.722 ( 0.217 -1.277 -1.045) 1.665 5.748 ( -0.196 -1.609 -0.076) 1.623 5.750 ( 0.233 -2.116 0.143) 2.134 5.798 ( 0.834 1.532 0.161) 1.752 5.814 ( 1.997 0.820 -2.027) 2.961 5.838 ( -0.309 -0.264 0.207) 0.456 5.857 ( 1.058 -1.169 -1.051) 1.895 5.928 ( -0.617 2.187 0.637) 2.360 5.934 ( -0.400 1.274 0.091) 1.338 5.961 ( -1.325 -0.639 1.525) 2.119 5.999 ( -0.148 -2.124 2.003) 2.923 6.021 ( -0.533 0.935 -4.230) 4.364 6.042 ( 0.427 -0.870 -3.040) 3.191 6.094 ( -0.499 0.939 1.188) 1.595 6.108 ( 0.795 1.525 3.305) 3.725 6.144 ( 0.792 0.088 0.534) 0.959 6.170 ( 0.967 -1.595 2.649) 3.240 6.217 ( -0.447 -0.619 0.982) 1.244 6.240 ( -0.635 -2.402 -0.987) 2.673 6.253 ( -1.004 2.136 -1.363) 2.726 6.268 ( -0.796 1.994 -0.485) 2.201 6.289 ( 0.088 -0.973 -1.237) 1.576 6.305 ( -1.452 -1.486 -1.058) 2.332 6.331 ( 0.878 0.124 0.324) 0.944 6.360 ( 0.131 -1.357 -0.380) 1.415 6.445 ( -2.528 1.570 0.081) 2.977 6.478 ( -2.083 0.344 1.294) 2.476 6.522 ( 0.864 -0.504 -0.912) 1.353 6.540 ( 1.356 -0.534 0.145) 1.464 6.597 ( 0.760 2.398 -0.517) 2.568 6.626 ( 1.852 0.057 -0.236) 1.868 6.766 ( 2.376 0.658 1.832) 3.071 6.795 ( 3.176 -1.706 -0.329) 3.620 6.966 ( 1.860 0.496 -0.778) 2.076 6.973 ( 2.047 -0.034 -0.333) 2.074 7.058 ( 0.053 -0.933 -0.206) 0.957 7.061 ( -0.248 -1.428 0.539) 1.546 7.161 ( 4.064 1.962 -0.586) 4.551 7.192 ( 5.474 -0.069 0.513) 5.498 7.277 ( 0.529 -0.224 -0.716) 0.918 7.285 ( 1.187 -0.771 0.887) 1.670 14.166 ( -2.377 0.469 5.535) 6.042 14.183 ( -1.581 -0.903 6.263) 6.522 14.210 ( -1.534 1.889 -5.025) 5.583 14.252 ( -2.430 -1.434 -6.745) 7.311 14.333 ( 7.061 -0.128 -1.476) 7.215 14.377 ( 7.681 0.760 1.676) 7.898 14.417 ( 5.896 -7.857 -2.128) 10.051 14.477 ( 7.840 -8.214 3.020) 11.750 15.771 ( -3.478 14.284 6.910) 16.244 15.808 ( -3.964 14.754 -8.484) 17.475 15.959 ( -4.361 -3.120 7.960) 9.598 15.991 ( -4.665 -2.704 -8.324) 9.917 16.827 ( 0.195 -0.064 0.077) 0.219 16.828 ( 0.218 -0.117 0.192) 0.313 16.838 ( 0.334 0.138 -0.095) 0.374 16.840 ( 0.360 0.009 -0.002) 0.360 16.871 ( -0.211 -0.022 -0.057) 0.219 16.872 ( -0.127 -0.104 -0.015) 0.165 16.887 ( 0.312 0.328 -0.057) 0.456 16.891 ( 0.354 -0.025 0.140) 0.381 30.867 ( 0.077 -0.496 -0.004) 0.502 30.867 ( 0.092 -0.514 -0.003) 0.522 30.906 ( -0.384 0.401 0.095) 0.563 30.906 ( -0.377 0.348 -0.112) 0.525 ======================= Grid point 30 (18/22) ======================= q-point: ( 0.29 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 6.594 3.081 -4.974) 8.816 0.886 ( 0.970 -6.824 -1.887) 7.146 0.978 ( 7.206 4.638 0.223) 8.573 1.000 ( 9.603 3.127 -5.718) 11.606 1.048 ( 4.710 -1.242 4.349) 6.530 1.099 ( 4.779 -3.194 2.517) 6.275 1.185 ( 0.963 -0.715 2.343) 2.632 1.227 ( 6.630 -0.883 1.005) 6.763 1.284 ( 0.382 -1.534 2.324) 2.811 1.339 ( 0.423 -2.239 -0.904) 2.451 1.463 ( 0.188 1.022 -3.351) 3.508 1.465 ( -1.833 0.429 -2.649) 3.249 1.545 ( -0.217 1.270 1.704) 2.137 1.558 ( -1.177 0.278 -1.156) 1.673 1.587 ( -2.342 -1.599 -0.088) 2.837 1.604 ( -0.191 -0.187 -3.054) 3.065 1.653 ( -1.615 1.991 0.632) 2.640 1.668 ( 4.621 1.175 -3.589) 5.967 1.700 ( 3.208 -0.765 -0.188) 3.303 1.716 ( -2.731 -2.285 0.433) 3.587 1.738 ( 1.622 2.019 -1.561) 3.024 1.768 ( -0.854 0.209 0.375) 0.956 1.803 ( 1.719 3.622 -1.877) 4.427 1.859 ( -0.031 1.731 -1.396) 2.224 1.873 ( 4.643 -1.929 -0.459) 5.049 1.898 ( -0.862 0.201 4.150) 4.243 1.951 ( 2.636 -0.288 -0.300) 2.669 1.981 ( -1.254 0.957 1.965) 2.520 2.041 ( 0.871 2.995 1.583) 3.497 2.058 ( 4.699 0.984 0.042) 4.801 2.095 ( 2.977 -0.041 -1.703) 3.430 2.111 ( 0.865 0.348 0.398) 1.014 2.116 ( -0.679 0.560 2.669) 2.810 2.146 ( 2.122 -0.535 -1.139) 2.468 2.181 ( 3.743 -0.110 0.889) 3.848 2.199 ( -0.552 -1.521 1.284) 2.065 2.217 ( 0.789 0.267 0.639) 1.050 2.238 ( -2.482 -1.875 -1.071) 3.290 2.273 ( -0.665 1.338 -1.035) 1.817 2.317 ( 2.499 -0.501 0.208) 2.558 2.339 ( 2.823 -0.311 -2.687) 3.910 2.368 ( 2.083 -1.532 -2.738) 3.766 2.417 ( -1.433 3.784 1.631) 4.363 2.450 ( -1.768 0.555 -0.832) 2.031 2.494 ( 2.615 2.709 -0.286) 3.776 2.506 ( 0.722 0.881 -1.889) 2.206 2.519 ( 1.767 0.912 -0.750) 2.126 2.552 ( -0.245 -1.797 0.838) 1.998 2.594 ( 0.284 -0.009 0.859) 0.904 2.624 ( 0.574 -2.735 -2.811) 3.964 2.647 ( 0.658 1.377 0.160) 1.534 2.682 ( 3.409 -1.595 5.746) 6.869 2.722 ( -0.297 -1.331 2.168) 2.561 2.762 ( 3.095 -5.554 2.518) 6.839 2.800 ( 0.348 1.691 0.525) 1.804 2.825 ( 1.992 1.600 0.510) 2.605 2.866 ( -1.573 -1.074 -1.090) 2.195 2.902 ( -0.437 -2.871 0.419) 2.935 2.956 ( 0.732 2.670 2.896) 4.007 3.001 ( 2.093 -0.488 0.734) 2.272 3.019 ( 0.424 -0.271 -0.445) 0.672 3.034 ( -1.154 -0.707 1.410) 1.954 3.099 ( -0.309 2.388 0.161) 2.413 3.114 ( -1.142 1.140 0.624) 1.730 3.144 ( -1.083 -0.296 0.777) 1.366 3.195 ( -4.825 1.367 0.425) 5.033 3.261 ( -0.453 0.444 -1.329) 1.473 3.300 ( 0.239 -0.900 -2.496) 2.664 3.354 ( -1.017 4.676 -1.330) 4.966 3.380 ( -1.831 -0.405 -2.835) 3.399 3.404 ( -2.650 -1.991 -1.196) 3.524 3.420 ( -2.978 -0.921 -0.930) 3.253 3.444 ( -0.117 -1.349 -0.941) 1.649 3.463 ( -1.547 -0.754 -0.427) 1.773 3.483 ( -3.061 -3.597 -1.007) 4.830 3.500 ( -0.386 -4.569 2.670) 5.306 3.570 ( -2.484 0.238 -1.166) 2.754 3.586 ( -3.176 -0.806 -0.492) 3.313 3.607 ( -1.284 1.641 0.944) 2.288 3.613 ( -3.503 -1.177 0.184) 3.700 3.636 ( -4.036 -1.806 1.009) 4.536 3.656 ( -3.667 0.348 -0.665) 3.743 3.670 ( -2.949 0.057 1.199) 3.184 3.696 ( -1.168 -2.126 2.446) 3.445 3.737 ( -1.895 1.320 -0.527) 2.369 3.772 ( -1.502 -0.881 0.961) 1.989 3.788 ( -2.786 -0.302 1.317) 3.097 3.792 ( -3.045 0.134 2.606) 4.010 3.839 ( -0.901 1.695 -0.829) 2.091 3.858 ( -0.557 0.067 0.999) 1.146 3.883 ( -0.618 -0.088 0.302) 0.694 3.897 ( -1.652 -1.126 1.499) 2.499 3.934 ( -1.053 0.658 -0.951) 1.564 3.954 ( -1.231 0.276 -1.625) 2.057 3.997 ( -1.831 -0.145 -0.582) 1.927 4.020 ( -0.728 -0.828 -0.432) 1.185 4.061 ( 0.999 -0.198 0.469) 1.122 4.078 ( 2.675 -1.341 -0.234) 3.002 4.122 ( -1.324 0.335 -1.573) 2.083 4.129 ( -2.330 -1.108 -1.922) 3.217 4.168 ( 0.431 2.210 1.725) 2.836 4.230 ( 1.599 1.789 0.308) 2.419 4.239 ( 0.452 -1.356 0.880) 1.679 4.267 ( 0.406 1.214 -3.788) 3.999 4.282 ( -1.630 0.355 0.120) 1.673 4.290 ( 0.423 1.592 0.877) 1.866 4.317 ( -0.535 2.013 1.411) 2.516 4.368 ( -1.151 3.267 1.594) 3.813 4.392 ( 0.182 -0.944 -1.198) 1.536 4.438 ( -2.707 -1.386 2.284) 3.803 4.484 ( -2.240 1.489 -0.981) 2.863 4.527 ( -1.739 -1.890 0.477) 2.612 4.559 ( 0.750 0.351 -0.357) 0.902 4.585 ( 0.625 -1.645 -0.471) 1.821 4.627 ( 0.741 0.203 -0.345) 0.842 4.633 ( 0.366 -0.493 0.581) 0.846 4.670 ( 1.462 1.048 -0.847) 1.989 4.695 ( -0.706 2.138 -0.307) 2.272 4.729 ( 0.624 -2.672 1.463) 3.110 4.770 ( 1.444 -2.328 -0.120) 2.742 4.808 ( 2.720 1.068 1.155) 3.142 4.839 ( 0.348 -2.795 0.304) 2.833 4.927 ( 1.785 0.826 -1.072) 2.240 4.956 ( 2.703 -0.897 -0.517) 2.895 4.990 ( -0.133 1.742 1.613) 2.378 5.047 ( 0.138 -1.940 0.550) 2.022 5.071 ( -1.245 0.277 -1.637) 2.075 5.083 ( -1.248 0.565 0.103) 1.374 5.109 ( -0.834 -1.303 0.082) 1.550 5.159 ( -1.920 -3.504 -0.063) 3.996 5.231 ( -1.561 2.413 -0.103) 2.876 5.272 ( 0.261 -0.154 -1.954) 1.977 5.286 ( 0.948 0.783 0.368) 1.284 5.297 ( -1.040 -1.123 0.406) 1.583 5.336 ( 0.834 0.358 -1.614) 1.852 5.351 ( -0.110 -0.694 -0.419) 0.818 5.381 ( 0.128 1.319 -0.336) 1.368 5.392 ( 1.795 1.536 -0.119) 2.365 5.408 ( 1.925 -0.163 0.424) 1.978 5.418 ( 1.295 -0.506 -0.017) 1.390 5.432 ( 1.946 -0.398 -0.854) 2.163 5.458 ( 1.548 -0.150 -0.300) 1.584 5.486 ( -0.537 1.878 0.513) 2.020 5.529 ( 1.251 0.755 -0.310) 1.494 5.552 ( -0.657 -0.577 -0.378) 0.953 5.557 ( 0.548 1.085 -0.836) 1.476 5.585 ( 0.320 -1.237 1.052) 1.655 5.598 ( -0.474 -1.374 0.360) 1.497 5.644 ( -0.323 1.743 0.235) 1.788 5.656 ( 0.855 1.318 -0.223) 1.587 5.687 ( 0.756 -0.443 1.422) 1.670 5.727 ( -0.120 -2.616 1.401) 2.970 5.734 ( 0.918 -0.220 -1.543) 1.809 5.764 ( 0.070 -1.543 0.572) 1.647 5.815 ( 0.262 0.013 -0.081) 0.274 5.831 ( 1.301 0.803 0.545) 1.623 5.837 ( -0.553 -0.376 0.390) 0.774 5.861 ( 1.085 -1.007 -0.886) 1.725 5.909 ( 0.708 2.484 -0.734) 2.685 5.934 ( -0.766 0.671 1.272) 1.630 5.962 ( -0.368 -0.491 0.849) 1.048 5.970 ( 0.050 -1.122 -0.961) 1.479 6.033 ( 0.611 0.560 -2.335) 2.478 6.049 ( 2.451 -1.561 -0.423) 2.937 6.098 ( -0.783 0.834 1.196) 1.655 6.142 ( -1.079 -0.243 2.714) 2.931 6.149 ( 0.079 1.907 -1.072) 2.189 6.181 ( -1.683 -0.487 -0.841) 1.944 6.185 ( -1.231 0.291 -1.778) 2.181 6.193 ( -0.888 0.242 1.313) 1.603 6.235 ( -1.958 -0.386 -0.943) 2.207 6.272 ( -0.096 -2.892 -0.087) 2.895 6.290 ( 1.183 0.858 0.210) 1.477 6.299 ( 1.334 -0.274 1.812) 2.266 6.347 ( -0.196 -0.074 0.095) 0.230 6.356 ( -0.097 -0.211 -0.106) 0.255 6.407 ( -1.663 1.722 1.129) 2.646 6.455 ( -1.659 -1.881 0.440) 2.547 6.534 ( 1.426 2.830 -0.352) 3.188 6.569 ( 1.856 0.138 -0.959) 2.094 6.600 ( -0.049 1.684 0.133) 1.690 6.637 ( -0.250 -0.472 -0.058) 0.538 6.841 ( 4.159 0.785 0.953) 4.338 6.858 ( 4.288 -0.149 -0.548) 4.326 6.997 ( 2.813 -0.121 -0.974) 2.979 7.010 ( 2.403 0.021 -0.046) 2.404 7.055 ( 0.674 -1.804 -0.790) 2.081 7.088 ( 1.208 -3.694 -0.154) 3.890 7.217 ( 3.301 3.472 -0.494) 4.816 7.266 ( 2.164 1.593 0.747) 2.789 7.288 ( 1.608 -1.201 -0.442) 2.055 7.313 ( 1.186 -1.358 0.230) 1.818 14.135 ( -0.182 0.803 -3.849) 3.936 14.153 ( -0.533 -0.760 -4.547) 4.641 14.191 ( -2.354 1.171 5.728) 6.302 14.222 ( -2.133 -1.392 6.445) 6.930 14.449 ( 8.145 0.182 -2.468) 8.513 14.511 ( 6.936 -3.484 -1.115) 7.842 14.542 ( 7.530 -2.774 -0.055) 8.024 14.602 ( 5.749 -5.759 -1.289) 8.238 15.707 ( -1.373 9.461 -1.845) 9.736 15.762 ( -4.529 12.579 4.270) 14.035 15.844 ( -4.078 -2.536 -5.159) 7.048 15.927 ( -6.933 -2.712 5.035) 8.988 16.831 ( 0.314 -0.107 -0.135) 0.358 16.833 ( 0.233 -0.179 -0.086) 0.306 16.845 ( 0.422 0.275 0.047) 0.506 16.847 ( 0.329 0.110 0.107) 0.363 16.869 ( -0.013 0.004 -0.019) 0.023 16.871 ( 0.042 -0.221 -0.004) 0.226 16.891 ( 0.256 0.350 -0.066) 0.438 16.896 ( 0.150 -0.073 0.041) 0.171 30.869 ( 0.256 -0.292 -0.072) 0.395 30.871 ( 0.258 -0.472 0.103) 0.548 30.896 ( -0.594 0.350 -0.099) 0.697 30.899 ( -0.606 0.157 0.105) 0.635 ======================= Grid point 31 (19/22) ======================= q-point: ( 0.43 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 5.584 -1.267 -1.024) 5.817 0.880 ( 1.416 -4.510 -2.270) 5.244 1.054 ( 2.867 5.076 -2.607) 6.386 1.126 ( 4.213 -1.102 1.097) 4.491 1.156 ( 2.874 0.057 0.840) 2.995 1.196 ( 2.694 2.154 1.712) 3.851 1.198 ( -0.466 -3.914 -2.325) 4.576 1.277 ( 3.925 0.967 0.637) 4.092 1.306 ( -3.654 -0.227 -0.906) 3.771 1.333 ( 3.971 -5.694 -1.202) 7.045 1.411 ( -0.371 3.372 1.203) 3.599 1.485 ( -1.626 -0.123 0.939) 1.882 1.495 ( 0.860 3.914 1.799) 4.393 1.537 ( -5.752 -1.451 -0.320) 5.941 1.561 ( -0.368 -0.467 0.321) 0.676 1.590 ( 0.705 -2.092 -0.366) 2.238 1.622 ( 1.163 1.959 -1.441) 2.696 1.674 ( 0.078 -2.044 -0.448) 2.093 1.701 ( 1.270 -0.073 1.593) 2.038 1.707 ( -1.079 0.163 3.278) 3.455 1.731 ( 0.080 -0.616 0.099) 0.629 1.739 ( -3.623 -0.696 0.957) 3.811 1.816 ( -4.423 5.086 -0.776) 6.785 1.883 ( 0.083 -0.291 -1.467) 1.498 1.924 ( 4.163 -0.891 -1.228) 4.431 1.948 ( 0.336 0.552 0.302) 0.714 1.955 ( -0.392 -1.494 -2.898) 3.284 1.978 ( 1.904 -0.981 -2.176) 3.053 2.055 ( -0.203 -0.083 1.734) 1.748 2.073 ( 0.181 -0.414 -0.906) 1.012 2.106 ( 0.347 -0.258 0.183) 0.469 2.112 ( -0.259 -0.348 1.031) 1.118 2.148 ( 0.085 0.454 -0.536) 0.708 2.171 ( 0.448 -1.211 -0.485) 1.380 2.223 ( 2.383 3.445 -1.311) 4.389 2.232 ( 1.874 1.399 0.854) 2.489 2.240 ( 0.690 0.666 -0.262) 0.995 2.264 ( 2.479 2.405 -0.226) 3.461 2.282 ( 3.912 0.398 0.344) 3.947 2.308 ( -1.401 -2.605 -1.866) 3.497 2.345 ( 1.478 1.419 -0.418) 2.091 2.371 ( 0.052 -1.096 -2.609) 2.830 2.423 ( -0.241 1.458 0.379) 1.526 2.441 ( 0.413 3.666 -0.812) 3.777 2.480 ( -1.380 -1.811 -0.976) 2.477 2.514 ( 1.754 1.917 -2.505) 3.609 2.527 ( 1.486 -2.399 -4.900) 5.655 2.553 ( -2.134 -1.022 -1.617) 2.866 2.608 ( 2.552 1.271 4.113) 5.004 2.630 ( 4.504 0.308 2.584) 5.202 2.717 ( 1.638 0.936 2.772) 3.353 2.744 ( 4.642 -0.901 0.696) 4.779 2.769 ( 1.886 1.556 -1.883) 3.086 2.797 ( -1.789 1.434 3.991) 4.603 2.805 ( -0.032 -0.217 -1.468) 1.484 2.838 ( 2.728 -0.971 0.047) 2.896 2.897 ( -2.825 1.017 -0.584) 3.059 2.904 ( -0.193 0.988 2.624) 2.810 2.970 ( -4.415 1.395 -1.499) 4.867 2.988 ( -3.500 -0.280 -1.637) 3.874 3.015 ( 1.241 0.986 0.133) 1.590 3.051 ( 3.366 -2.148 0.570) 4.033 3.082 ( -3.057 -0.683 0.120) 3.135 3.108 ( 0.098 -2.767 3.665) 4.593 3.134 ( -0.788 0.320 0.618) 1.052 3.156 ( -0.619 0.040 2.015) 2.109 3.232 ( -2.334 1.246 -3.044) 4.034 3.266 ( 0.569 -1.553 -2.609) 3.089 3.289 ( -2.138 0.583 -1.868) 2.898 3.360 ( -2.937 -3.454 -0.984) 4.640 3.378 ( 1.542 0.745 1.799) 2.484 3.395 ( 0.371 -2.017 2.880) 3.535 3.436 ( 0.334 -1.783 0.485) 1.878 3.444 ( 0.601 -1.330 1.019) 1.780 3.480 ( 0.345 0.269 1.855) 1.906 3.502 ( -2.229 -2.149 0.509) 3.138 3.517 ( -2.005 -2.736 0.583) 3.442 3.524 ( -1.676 1.732 1.648) 2.920 3.551 ( -2.473 -2.997 0.139) 3.888 3.592 ( -1.156 -0.843 -0.879) 1.679 3.625 ( 0.688 2.017 0.657) 2.231 3.632 ( -0.985 1.612 -1.016) 2.145 3.639 ( 0.879 1.321 1.126) 1.946 3.680 ( -1.733 -0.849 0.602) 2.021 3.700 ( -2.664 0.225 -0.020) 2.674 3.733 ( -3.590 -0.755 0.593) 3.716 3.745 ( -3.072 -0.161 -1.482) 3.414 3.761 ( -1.688 -2.570 1.974) 3.654 3.833 ( -1.498 1.367 1.204) 2.359 3.841 ( -0.588 0.898 0.000) 1.073 3.866 ( -2.110 -0.946 1.395) 2.700 3.897 ( -0.510 1.140 -0.796) 1.481 3.914 ( 2.053 -3.384 -1.032) 4.091 3.943 ( -0.345 -2.068 0.314) 2.120 3.974 ( 1.457 0.732 -2.360) 2.868 4.015 ( 1.116 -2.334 -2.254) 3.431 4.065 ( 0.836 0.677 -0.505) 1.188 4.087 ( 0.953 0.355 -1.477) 1.793 4.101 ( -0.186 0.339 -1.099) 1.165 4.122 ( 0.097 -0.098 -1.232) 1.240 4.192 ( 1.259 2.773 0.911) 3.178 4.211 ( -0.303 2.735 0.975) 2.919 4.240 ( -0.346 1.326 -0.484) 1.454 4.257 ( -0.743 0.869 1.342) 1.763 4.278 ( -0.049 2.404 0.855) 2.552 4.297 ( -1.118 -0.140 0.691) 1.321 4.341 ( -1.071 0.026 4.045) 4.185 4.363 ( -0.725 -0.299 2.808) 2.916 4.404 ( 1.275 -0.187 -0.730) 1.481 4.422 ( -0.209 -1.313 1.077) 1.711 4.443 ( -1.730 1.375 0.351) 2.237 4.487 ( -1.804 -1.747 -0.143) 2.515 4.568 ( -0.645 -0.134 -0.388) 0.765 4.587 ( 0.435 -1.261 0.139) 1.341 4.637 ( 0.692 0.424 0.157) 0.826 4.654 ( 1.364 -1.402 -0.224) 1.968 4.682 ( 0.386 0.853 -1.446) 1.723 4.688 ( 0.051 2.039 0.277) 2.058 4.742 ( -0.562 -1.613 0.796) 1.884 4.768 ( 0.039 -2.281 -2.118) 3.113 4.859 ( 0.982 0.253 1.159) 1.540 4.873 ( 2.599 -0.558 0.515) 2.707 4.931 ( 0.620 0.372 -1.942) 2.072 4.967 ( -0.342 -1.720 -1.048) 2.043 5.012 ( 1.011 1.483 1.170) 2.142 5.036 ( -0.600 0.166 -0.964) 1.148 5.046 ( -0.597 -0.740 -0.211) 0.974 5.079 ( -0.179 -0.084 -0.822) 0.845 5.098 ( -0.758 -2.126 0.679) 2.358 5.123 ( -1.935 -2.938 -0.916) 3.635 5.207 ( -0.396 1.311 -0.658) 1.519 5.233 ( -0.378 -0.530 -2.962) 3.033 5.307 ( 0.520 1.794 1.211) 2.226 5.322 ( 0.764 0.425 1.322) 1.585 5.333 ( 0.824 0.278 -0.754) 1.150 5.344 ( 0.233 -1.491 -0.170) 1.518 5.379 ( 0.019 2.573 -0.728) 2.674 5.400 ( 0.413 1.703 -1.518) 2.319 5.431 ( 0.328 -0.665 -0.162) 0.758 5.440 ( 0.489 1.218 0.412) 1.376 5.450 ( 0.570 -0.556 -0.331) 0.862 5.472 ( 0.918 -0.742 -1.183) 1.671 5.487 ( -0.290 1.027 1.074) 1.514 5.511 ( 0.146 -0.802 -0.860) 1.185 5.548 ( -0.193 1.478 -0.772) 1.678 5.553 ( 0.529 1.738 -1.652) 2.456 5.590 ( -0.265 -1.249 0.813) 1.514 5.607 ( -0.529 -1.503 0.932) 1.846 5.640 ( 0.276 1.078 -0.028) 1.113 5.656 ( -0.147 0.087 -0.884) 0.900 5.720 ( 1.026 0.248 0.780) 1.312 5.736 ( 0.630 0.792 -0.448) 1.106 5.745 ( -0.104 -1.821 1.187) 2.176 5.762 ( -0.393 -0.334 -0.161) 0.541 5.815 ( -0.100 -0.866 0.909) 1.259 5.829 ( -0.600 -1.055 0.532) 1.325 5.869 ( 0.847 1.006 2.586) 2.901 5.891 ( 1.832 -0.105 1.216) 2.202 5.932 ( 0.926 1.748 0.749) 2.115 5.944 ( 0.559 -0.306 1.459) 1.592 5.962 ( -0.124 0.059 0.140) 0.196 5.980 ( 0.767 -1.200 0.710) 1.591 6.014 ( 0.043 1.433 -1.411) 2.012 6.060 ( 0.049 -3.017 -2.680) 4.036 6.096 ( 0.892 1.003 -1.149) 1.767 6.121 ( -0.473 0.681 0.848) 1.186 6.132 ( -0.999 0.836 -0.284) 1.333 6.161 ( -1.352 0.916 0.511) 1.711 6.188 ( 0.215 0.800 0.840) 1.180 6.202 ( -0.127 -0.727 0.195) 0.763 6.211 ( 0.170 0.209 1.174) 1.205 6.255 ( -0.786 -1.093 -2.457) 2.802 6.283 ( -0.597 0.293 -3.191) 3.259 6.293 ( -1.288 -1.147 -0.876) 1.935 6.357 ( 0.068 0.613 3.478) 3.532 6.379 ( 0.354 -0.569 2.751) 2.831 6.409 ( -0.078 0.950 1.576) 1.842 6.443 ( -0.367 -1.531 0.655) 1.705 6.552 ( 0.886 3.630 -0.401) 3.758 6.573 ( 0.137 1.795 -1.139) 2.130 6.609 ( 1.050 -0.444 -0.481) 1.237 6.622 ( -1.229 -1.076 -0.094) 1.636 6.901 ( 1.532 1.096 0.608) 1.979 6.912 ( 2.359 0.610 -0.573) 2.504 7.031 ( 1.712 -1.255 -0.580) 2.201 7.043 ( 1.081 -0.044 0.328) 1.130 7.062 ( 0.911 -2.411 -0.905) 2.732 7.087 ( -0.433 -2.700 -0.789) 2.847 7.258 ( 1.925 2.941 -0.269) 3.525 7.281 ( -0.377 2.294 0.082) 2.326 7.310 ( 0.826 -1.456 -0.178) 1.683 7.324 ( 0.275 -1.350 -0.458) 1.452 14.148 ( 3.038 0.224 0.994) 3.204 14.154 ( 3.030 -0.311 -0.027) 3.046 14.188 ( -3.557 1.329 4.202) 5.663 14.221 ( -4.107 -1.416 4.159) 6.014 14.532 ( 3.915 0.244 -2.560) 4.683 14.567 ( 2.140 -1.541 -3.386) 4.292 14.632 ( 3.408 -3.420 -1.234) 4.983 14.651 ( 2.004 -4.295 -2.073) 5.173 15.700 ( -0.030 5.877 1.040) 5.968 15.727 ( -1.902 8.174 0.839) 8.435 15.775 ( 1.096 -0.530 -2.023) 2.361 15.841 ( -6.020 -1.593 1.025) 6.311 16.835 ( 0.177 -0.158 -0.084) 0.252 16.835 ( 0.148 -0.179 -0.094) 0.251 16.850 ( 0.133 0.261 0.043) 0.296 16.851 ( 0.047 0.204 0.050) 0.215 16.871 ( 0.130 -0.029 0.163) 0.210 16.873 ( 0.098 -0.286 0.116) 0.324 16.893 ( 0.084 0.321 -0.119) 0.352 16.896 ( -0.034 0.033 -0.153) 0.160 30.874 ( 0.403 -0.058 -0.010) 0.407 30.878 ( 0.416 -0.343 0.029) 0.540 30.885 ( -0.557 0.228 -0.025) 0.602 30.889 ( -0.556 -0.061 0.025) 0.560 ======================= Grid point 32 (20/22) ======================= q-point: (-0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -4.931 -0.872 -1.603) 5.258 0.877 ( 0.095 -3.755 -1.924) 4.220 1.014 ( -8.982 3.883 -0.027) 9.786 1.113 ( 2.031 0.052 1.608) 2.592 1.144 ( -4.701 -2.872 0.017) 5.509 1.163 ( -3.000 -2.220 1.953) 4.213 1.236 ( -2.193 0.889 1.690) 2.908 1.257 ( 0.320 -0.121 0.001) 0.342 1.293 ( -5.617 2.084 -4.117) 7.270 1.364 ( -2.367 -3.324 -1.816) 4.467 1.433 ( 2.987 2.022 0.064) 3.607 1.494 ( 4.770 -1.690 2.115) 5.485 1.505 ( 0.864 1.191 -0.738) 1.646 1.534 ( 5.085 0.567 1.273) 5.273 1.592 ( 1.845 -0.943 -0.282) 2.091 1.609 ( 3.546 -0.829 -0.700) 3.708 1.663 ( 0.736 1.398 0.863) 1.800 1.675 ( -2.904 2.629 -4.550) 6.004 1.694 ( 0.277 -0.823 -0.996) 1.321 1.704 ( -1.708 0.577 2.931) 3.441 1.723 ( 1.018 -1.104 0.456) 1.570 1.771 ( -0.112 -1.297 0.080) 1.304 1.823 ( 1.994 1.292 -2.160) 3.211 1.825 ( 4.597 1.156 3.338) 5.798 1.874 ( -5.353 0.694 2.044) 5.772 1.902 ( -6.146 3.101 0.974) 6.953 1.922 ( -2.642 -3.339 -1.731) 4.596 1.993 ( 1.078 -2.205 -1.499) 2.876 2.063 ( -1.112 -0.798 0.784) 1.577 2.076 ( -1.918 -1.560 0.601) 2.544 2.107 ( 0.413 0.476 -0.509) 0.810 2.121 ( 2.294 -0.631 -1.865) 3.023 2.161 ( -1.098 0.561 2.027) 2.372 2.177 ( -1.043 -0.355 0.903) 1.424 2.198 ( -2.058 3.155 -0.507) 3.801 2.214 ( -2.348 1.193 -0.185) 2.641 2.231 ( -1.769 0.459 -1.777) 2.549 2.258 ( -0.746 -1.563 -0.302) 1.758 2.300 ( -0.308 1.693 0.075) 1.722 2.312 ( -1.879 1.935 0.230) 2.707 2.332 ( -0.071 -0.078 -1.159) 1.163 2.355 ( -0.316 -1.193 -0.051) 1.236 2.429 ( -1.319 1.827 0.989) 2.461 2.444 ( 0.687 0.974 -1.509) 1.923 2.449 ( 0.776 0.798 0.861) 1.407 2.485 ( -1.086 -1.363 -2.929) 3.408 2.528 ( 2.728 1.489 -2.681) 4.104 2.556 ( 3.577 -0.085 -2.194) 4.197 2.658 ( -5.528 1.892 2.078) 6.202 2.697 ( -2.695 -1.209 3.754) 4.777 2.721 ( -5.973 0.398 -3.638) 7.005 2.727 ( -2.864 -0.564 -1.035) 3.097 2.760 ( -0.899 -0.252 0.850) 1.262 2.781 ( -1.341 0.758 0.614) 1.658 2.828 ( 0.250 2.020 1.426) 2.485 2.856 ( 4.705 0.240 0.612) 4.751 2.859 ( -1.400 0.271 1.372) 1.979 2.913 ( -0.204 -0.820 1.007) 1.315 2.922 ( 0.294 -0.329 1.453) 1.518 2.955 ( 3.234 -1.161 -0.607) 3.489 3.020 ( 0.609 2.477 -0.482) 2.596 3.069 ( -3.184 0.391 -0.382) 3.231 3.082 ( 4.024 0.432 0.746) 4.115 3.127 ( 1.695 -2.185 0.524) 2.815 3.170 ( 0.388 3.206 -0.448) 3.260 3.183 ( 3.325 -2.148 0.436) 3.983 3.220 ( 2.789 -2.561 1.557) 4.094 3.248 ( 0.301 -2.157 -4.003) 4.557 3.290 ( 0.276 -1.170 -1.865) 2.219 3.301 ( 3.253 -2.657 1.353) 4.413 3.403 ( -1.934 -0.728 1.278) 2.429 3.421 ( -0.610 -2.472 0.362) 2.571 3.453 ( -0.626 1.966 -0.655) 2.164 3.470 ( -0.665 1.252 -0.255) 1.440 3.484 ( 1.205 0.563 0.645) 1.479 3.517 ( -1.031 -0.662 1.384) 1.848 3.531 ( 0.218 -1.664 1.029) 1.968 3.554 ( 1.976 0.290 0.220) 2.010 3.561 ( 2.613 -3.326 0.225) 4.236 3.579 ( 3.227 1.527 1.778) 3.989 3.593 ( 0.464 -1.049 -1.397) 1.808 3.632 ( -0.851 -0.757 -0.900) 1.451 3.649 ( 2.689 1.644 -0.745) 3.239 3.678 ( 1.672 0.213 0.832) 1.880 3.691 ( -0.827 -0.615 -1.743) 2.025 3.713 ( 2.803 0.102 1.538) 3.199 3.740 ( 1.781 -0.614 3.061) 3.594 3.766 ( 2.437 -1.617 0.358) 2.947 3.841 ( 1.929 1.763 1.010) 2.802 3.844 ( -0.954 -0.064 1.245) 1.569 3.852 ( 0.456 -0.930 1.522) 1.841 3.885 ( 1.605 -1.083 -2.415) 3.095 3.932 ( -0.849 -1.321 1.210) 1.983 3.952 ( 1.543 -2.639 0.083) 3.058 3.980 ( 0.319 0.453 -3.867) 3.907 4.004 ( 0.768 -1.865 -3.232) 3.810 4.059 ( -1.340 0.472 -0.972) 1.722 4.085 ( -0.458 -0.246 -1.148) 1.261 4.095 ( -0.539 -0.261 -0.771) 0.976 4.099 ( 0.731 0.169 0.718) 1.039 4.207 ( -1.037 3.556 -0.252) 3.713 4.225 ( 0.003 2.293 0.716) 2.402 4.243 ( -0.093 3.760 0.881) 3.863 4.262 ( -1.267 -0.322 1.194) 1.770 4.272 ( -1.423 -0.307 0.380) 1.505 4.287 ( 1.603 1.906 0.723) 2.594 4.356 ( -1.471 0.613 3.018) 3.413 4.399 ( 0.832 -1.173 1.071) 1.793 4.407 ( -0.845 0.142 0.065) 0.859 4.426 ( 2.368 -1.312 0.576) 2.768 4.463 ( 1.573 0.520 1.068) 1.971 4.474 ( 0.727 0.211 -1.005) 1.258 4.569 ( 1.085 -0.685 0.345) 1.329 4.596 ( 1.235 -2.105 -1.169) 2.706 4.643 ( -0.647 1.176 -0.261) 1.368 4.648 ( -0.921 1.201 -0.908) 1.765 4.680 ( 0.242 -1.076 0.474) 1.201 4.684 ( -0.717 -0.337 -0.497) 0.936 4.730 ( -1.042 -0.280 0.871) 1.387 4.756 ( 0.669 -1.881 -0.953) 2.212 4.844 ( -3.304 0.684 1.016) 3.524 4.887 ( -2.336 -1.880 0.527) 3.045 4.925 ( 0.268 -0.646 -1.227) 1.412 4.948 ( -0.400 -1.525 -0.898) 1.814 5.011 ( -1.384 0.770 0.246) 1.603 5.036 ( -0.515 -1.365 1.942) 2.429 5.053 ( 1.918 2.001 -0.853) 2.900 5.066 ( 0.756 -0.300 -1.311) 1.543 5.088 ( 0.148 -0.773 -0.083) 0.791 5.125 ( 2.739 -2.741 -0.031) 3.875 5.195 ( -0.243 0.363 -0.318) 0.541 5.217 ( 0.847 -1.035 -1.616) 2.097 5.311 ( -0.878 0.931 1.071) 1.669 5.321 ( -0.700 -0.006 0.250) 0.744 5.349 ( -0.681 1.401 -1.340) 2.055 5.351 ( 0.780 0.511 -0.155) 0.945 5.368 ( -0.646 2.121 0.416) 2.256 5.389 ( 0.211 1.159 -1.039) 1.571 5.430 ( -0.715 -0.137 -0.116) 0.737 5.435 ( -1.205 0.349 0.987) 1.596 5.448 ( 0.020 -0.258 -0.715) 0.760 5.471 ( -0.108 -0.806 -0.887) 1.204 5.494 ( 0.300 1.330 -0.051) 1.364 5.517 ( 0.695 -0.492 -0.145) 0.864 5.531 ( -0.797 1.717 -0.634) 1.997 5.559 ( 1.814 0.962 -1.277) 2.418 5.590 ( -0.978 -1.007 1.128) 1.801 5.603 ( -0.128 -1.302 0.308) 1.344 5.638 ( -0.617 0.400 0.209) 0.764 5.646 ( -0.021 0.005 -0.314) 0.315 5.723 ( -1.686 0.020 0.296) 1.712 5.739 ( -0.260 -1.834 0.966) 2.089 5.747 ( 0.555 1.420 -0.629) 1.649 5.764 ( 0.990 -0.225 -0.638) 1.199 5.820 ( -0.867 -0.907 0.695) 1.435 5.830 ( 0.411 -1.289 0.903) 1.626 5.889 ( -0.989 0.738 1.505) 1.946 5.911 ( -0.497 -0.118 0.154) 0.533 5.941 ( -0.972 1.450 0.953) 1.988 5.955 ( -0.647 0.595 -0.176) 0.897 5.971 ( -0.585 -0.266 2.396) 2.480 5.990 ( -0.548 -1.766 0.258) 1.867 6.013 ( -0.220 -0.146 -2.528) 2.542 6.019 ( 0.110 -1.221 -1.903) 2.264 6.099 ( -0.810 1.437 -0.737) 1.807 6.119 ( 1.254 0.499 -0.252) 1.373 6.154 ( 1.368 0.922 3.015) 3.437 6.163 ( -1.064 0.711 -0.304) 1.316 6.174 ( 0.085 -0.593 0.176) 0.625 6.199 ( 0.447 -1.352 0.612) 1.550 6.216 ( 0.376 1.567 -1.736) 2.369 6.234 ( 1.269 -0.155 -1.818) 2.223 6.269 ( 0.269 -0.058 -0.089) 0.290 6.277 ( 0.909 -0.545 -0.079) 1.063 6.389 ( -0.083 0.225 2.673) 2.684 6.405 ( -0.041 -0.474 1.806) 1.867 6.420 ( -0.108 0.632 0.644) 0.908 6.440 ( -0.156 -0.550 -0.978) 1.133 6.546 ( -1.108 1.819 -0.072) 2.131 6.569 ( 0.063 1.025 -1.081) 1.491 6.599 ( -0.537 0.690 0.333) 0.935 6.626 ( 1.251 -0.361 -0.484) 1.389 6.897 ( -2.675 1.629 0.559) 3.181 6.916 ( -1.351 0.383 -0.484) 1.485 7.035 ( -1.445 -1.994 -0.745) 2.573 7.039 ( -0.654 -2.235 -0.082) 2.330 7.065 ( -1.034 -0.720 -0.437) 1.334 7.071 ( 0.100 -1.455 -0.015) 1.459 7.256 ( -2.146 2.694 -0.231) 3.452 7.281 ( 0.716 1.732 0.101) 1.877 7.312 ( -0.784 -1.617 -0.172) 1.805 7.317 ( -0.321 -1.062 -0.128) 1.117 14.134 ( -4.643 0.918 1.685) 5.024 14.160 ( -4.742 -1.221 0.858) 4.971 14.244 ( 5.468 0.627 0.991) 5.593 14.259 ( 6.050 -0.637 2.303) 6.505 14.518 ( -3.605 0.727 -1.511) 3.976 14.530 ( -2.451 0.050 -2.377) 3.414 14.605 ( -4.859 -2.970 -0.275) 5.701 14.644 ( -1.703 -6.630 -1.551) 7.019 15.711 ( 0.290 4.482 1.460) 4.723 15.731 ( 2.092 6.640 -0.512) 6.980 15.761 ( -2.122 2.281 -0.819) 3.222 15.850 ( 7.368 -1.380 0.298) 7.502 16.834 ( -0.269 -0.138 -0.021) 0.303 16.834 ( -0.208 -0.209 -0.041) 0.297 16.851 ( -0.098 0.263 0.014) 0.281 16.851 ( -0.057 0.230 0.039) 0.240 16.874 ( 0.005 -0.157 0.100) 0.186 16.874 ( -0.043 -0.209 -0.022) 0.214 16.893 ( -0.116 0.208 -0.089) 0.254 16.893 ( -0.036 0.186 -0.028) 0.192 30.875 ( -0.464 -0.083 -0.048) 0.473 30.877 ( -0.293 -0.253 0.081) 0.396 30.886 ( 0.433 0.164 -0.063) 0.467 30.889 ( 0.627 -0.060 0.040) 0.631 ======================= Grid point 33 (21/22) ======================= q-point: (-0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -9.545 4.944 -0.774) 10.777 0.814 ( -13.236 5.396 2.939) 14.592 0.868 ( -2.661 -7.103 0.415) 7.596 1.007 ( -7.053 -3.726 0.611) 8.000 1.053 ( -6.443 0.552 -1.759) 6.701 1.141 ( -5.594 -2.659 0.990) 6.272 1.203 ( -1.030 1.415 3.313) 3.747 1.264 ( -1.485 -1.811 0.382) 2.373 1.308 ( 3.890 -1.083 1.364) 4.263 1.358 ( 3.947 -3.548 1.172) 5.435 1.395 ( -13.042 4.729 0.268) 13.875 1.435 ( -3.155 1.592 -4.173) 5.468 1.510 ( -5.134 2.856 -0.545) 5.900 1.570 ( -1.684 2.998 -1.573) 3.782 1.580 ( -1.582 -1.575 -0.997) 2.445 1.599 ( -1.952 1.553 -1.221) 2.777 1.630 ( 0.734 3.041 -2.212) 3.831 1.678 ( 2.299 -0.519 -2.003) 3.093 1.700 ( -0.653 0.452 1.120) 1.373 1.733 ( -0.810 -1.646 0.689) 1.959 1.751 ( 1.833 -2.470 0.651) 3.144 1.777 ( 0.830 -0.442 0.216) 0.965 1.787 ( -0.679 2.012 0.300) 2.144 1.815 ( 1.497 -0.678 3.179) 3.579 1.835 ( -2.724 -3.222 -1.210) 4.390 1.877 ( -6.506 -1.767 1.566) 6.921 1.943 ( -2.524 2.125 1.759) 3.739 1.998 ( 0.595 2.457 -1.192) 2.795 2.036 ( -2.138 -3.357 2.967) 4.964 2.057 ( -0.227 -0.920 -0.024) 0.947 2.081 ( 0.462 -0.147 1.175) 1.271 2.115 ( 1.851 -1.254 1.595) 2.747 2.150 ( 0.405 3.937 -0.812) 4.040 2.158 ( -2.001 2.565 -0.337) 3.271 2.183 ( -0.302 0.774 -2.204) 2.355 2.200 ( -0.151 1.973 1.293) 2.364 2.232 ( 2.239 -1.212 0.108) 2.548 2.246 ( -0.446 -0.524 1.384) 1.545 2.269 ( 0.984 -2.621 -3.559) 4.529 2.302 ( -1.058 -1.747 -0.035) 2.043 2.324 ( 1.582 1.765 -0.826) 2.510 2.353 ( 1.170 -0.796 -0.416) 1.475 2.407 ( -3.364 2.546 0.189) 4.223 2.442 ( 0.370 0.912 0.948) 1.366 2.464 ( 2.039 2.541 0.520) 3.299 2.505 ( 2.417 -0.839 -0.198) 2.566 2.529 ( -0.850 0.270 -1.044) 1.373 2.554 ( -0.922 -1.733 0.692) 2.082 2.592 ( -1.261 1.588 -1.107) 2.310 2.625 ( 1.876 -0.320 -0.732) 2.039 2.650 ( -2.928 1.973 -0.543) 3.572 2.734 ( -2.596 -4.988 -0.178) 5.626 2.756 ( 0.952 0.207 1.387) 1.695 2.793 ( -1.003 2.630 -1.472) 3.176 2.812 ( 1.111 -2.517 1.707) 3.238 2.833 ( -0.282 -0.111 -0.033) 0.305 2.895 ( -0.957 -1.602 -0.685) 1.988 2.901 ( -2.072 -2.184 1.673) 3.444 2.979 ( -0.267 2.179 -1.372) 2.588 3.004 ( -1.060 1.514 0.413) 1.894 3.028 ( 2.077 0.014 0.510) 2.138 3.045 ( 1.429 0.140 0.353) 1.479 3.133 ( 0.238 2.868 -0.776) 2.980 3.154 ( 0.353 -0.312 -0.682) 0.829 3.173 ( 0.188 -1.587 -3.551) 3.895 3.191 ( 2.148 0.918 1.808) 2.953 3.247 ( 1.586 -0.603 -0.294) 1.722 3.281 ( 1.709 -1.382 -0.868) 2.363 3.324 ( 3.186 0.506 1.614) 3.607 3.339 ( -1.788 2.006 -0.708) 2.779 3.366 ( -0.285 -1.436 -0.436) 1.527 3.411 ( -1.379 -1.937 1.634) 2.885 3.444 ( 1.144 -0.396 -0.278) 1.243 3.461 ( 0.392 -0.005 -2.014) 2.052 3.479 ( 0.155 0.693 -0.891) 1.139 3.514 ( 1.774 -0.859 0.916) 2.173 3.530 ( 1.887 -1.554 1.296) 2.767 3.566 ( 0.021 -3.634 -1.328) 3.870 3.600 ( 1.282 1.262 2.191) 2.835 3.637 ( 3.371 -1.749 0.203) 3.803 3.655 ( 1.638 0.814 -0.327) 1.858 3.669 ( 2.512 -0.759 -1.258) 2.910 3.688 ( 3.748 -0.621 0.313) 3.812 3.709 ( 3.802 -1.037 -0.379) 3.959 3.739 ( 4.135 0.775 -0.156) 4.209 3.780 ( 2.104 -0.948 1.806) 2.930 3.808 ( 1.535 -0.427 -1.142) 1.960 3.824 ( 3.913 -1.693 0.417) 4.284 3.863 ( 1.154 1.892 -0.408) 2.253 3.882 ( 4.036 0.544 1.744) 4.430 3.897 ( 1.533 0.741 -2.881) 3.346 3.920 ( 1.078 0.218 2.103) 2.374 3.939 ( 2.977 0.465 -1.588) 3.405 3.954 ( 3.081 -1.688 0.008) 3.513 3.971 ( -0.057 -2.224 1.113) 2.488 4.011 ( 2.520 -1.801 -0.460) 3.131 4.034 ( 0.376 -0.936 0.618) 1.183 4.044 ( -0.477 0.034 -0.151) 0.501 4.092 ( -0.394 0.965 -0.902) 1.378 4.116 ( 0.104 -0.836 -0.323) 0.902 4.193 ( 0.176 2.047 -0.214) 2.066 4.201 ( -2.085 1.257 -0.674) 2.526 4.234 ( -1.187 1.761 -0.034) 2.124 4.254 ( -1.399 1.761 1.745) 2.847 4.267 ( -1.357 -0.508 1.668) 2.209 4.291 ( -0.718 1.428 -0.625) 1.716 4.357 ( -0.979 2.556 0.149) 2.741 4.399 ( -0.928 1.553 -0.599) 1.906 4.400 ( -0.400 0.615 -0.861) 1.132 4.467 ( 0.511 1.518 -0.612) 1.714 4.479 ( 2.360 -2.409 -0.027) 3.372 4.504 ( 0.970 -1.569 2.175) 2.852 4.577 ( -0.950 0.165 -1.257) 1.584 4.585 ( -1.410 -2.158 -0.777) 2.693 4.620 ( -0.804 0.499 -0.000) 0.946 4.645 ( -1.079 0.456 0.907) 1.482 4.667 ( 1.961 -0.231 -1.862) 2.714 4.695 ( 1.953 0.315 -0.413) 2.021 4.741 ( 0.396 -0.619 1.951) 2.085 4.759 ( 0.330 -3.028 -1.190) 3.270 4.814 ( -1.832 0.131 1.903) 2.645 4.840 ( -2.034 -1.176 0.560) 2.415 4.906 ( -1.382 -0.274 -0.417) 1.470 4.926 ( -2.323 -1.371 1.134) 2.926 5.014 ( 1.257 1.299 0.987) 2.060 5.047 ( -0.347 -0.939 0.513) 1.124 5.060 ( 0.800 0.360 -1.400) 1.652 5.076 ( 1.547 -1.157 -0.202) 1.942 5.121 ( 2.075 0.852 -0.995) 2.454 5.166 ( 1.845 -1.947 0.040) 2.683 5.209 ( 1.051 0.438 1.497) 1.881 5.225 ( 0.914 -0.246 0.166) 0.961 5.294 ( -1.096 1.046 -0.555) 1.614 5.312 ( -1.177 0.405 0.520) 1.349 5.319 ( -1.103 0.332 0.150) 1.161 5.343 ( -0.275 -1.396 -0.818) 1.641 5.371 ( 0.332 1.143 0.157) 1.200 5.386 ( -0.740 0.495 0.650) 1.103 5.407 ( -1.854 1.201 0.707) 2.320 5.423 ( -1.107 -1.229 -0.256) 1.674 5.438 ( -1.480 -0.638 -2.537) 3.006 5.450 ( 0.128 -0.602 0.530) 0.813 5.489 ( -0.919 1.123 1.114) 1.829 5.503 ( -1.436 0.583 -0.195) 1.562 5.531 ( 0.161 1.588 0.703) 1.744 5.572 ( 1.213 1.922 -1.486) 2.716 5.596 ( -1.838 -2.186 0.744) 2.952 5.604 ( 1.673 -1.102 -0.059) 2.004 5.629 ( -0.843 1.684 1.107) 2.185 5.648 ( 0.286 0.555 0.179) 0.649 5.691 ( -1.849 1.798 0.101) 2.581 5.740 ( 0.058 -1.410 -0.486) 1.492 5.753 ( -0.322 -2.173 -0.096) 2.199 5.766 ( 0.010 -0.924 -0.230) 0.952 5.813 ( -0.539 -0.738 0.506) 1.044 5.848 ( 0.522 -2.037 -0.171) 2.110 5.859 ( -1.872 -0.442 -1.342) 2.345 5.881 ( -1.299 -1.003 -2.251) 2.786 5.919 ( -1.663 1.215 -0.460) 2.110 5.937 ( -1.020 1.097 0.586) 1.609 5.972 ( -0.429 2.269 -0.774) 2.435 5.980 ( 0.100 -0.812 0.892) 1.210 5.990 ( -1.458 -1.227 2.294) 2.982 6.017 ( 0.675 -2.370 -1.485) 2.877 6.086 ( 0.122 1.560 0.419) 1.620 6.133 ( 0.363 -1.656 0.752) 1.854 6.153 ( -0.025 1.525 0.584) 1.633 6.176 ( -0.106 1.672 -1.395) 2.180 6.192 ( 0.856 0.204 1.254) 1.532 6.221 ( 1.743 -1.248 0.524) 2.207 6.230 ( 1.151 1.067 -0.193) 1.582 6.250 ( 1.046 -0.297 0.152) 1.098 6.269 ( 1.026 1.332 -0.192) 1.693 6.309 ( 1.192 -1.853 -0.162) 2.209 6.389 ( -1.088 0.281 -1.318) 1.733 6.398 ( -1.079 -0.241 -1.734) 2.056 6.418 ( 0.050 0.853 0.327) 0.915 6.440 ( 0.006 -0.459 1.620) 1.684 6.527 ( -0.764 1.610 -0.160) 1.789 6.546 ( -1.711 -0.472 0.347) 1.808 6.606 ( 0.470 2.422 -0.329) 2.489 6.641 ( 0.651 -0.316 -0.174) 0.744 6.832 ( -5.329 1.985 1.080) 5.788 6.867 ( -3.414 -0.795 -0.560) 3.550 6.986 ( -2.946 -0.132 -0.585) 3.007 7.018 ( -2.366 -1.350 -0.314) 2.742 7.036 ( -1.044 -0.860 0.204) 1.368 7.073 ( -0.722 -2.739 0.708) 2.919 7.208 ( -3.463 2.800 0.085) 4.454 7.278 ( -2.452 -2.906 -0.121) 3.804 7.285 ( -0.904 0.827 -0.162) 1.236 7.311 ( -0.662 -0.790 0.347) 1.088 14.077 ( -3.355 0.459 1.714) 3.795 14.089 ( -3.600 -0.557 0.541) 3.683 14.321 ( 3.261 1.657 -3.702) 5.204 14.364 ( 4.790 -1.959 -3.644) 6.329 14.404 ( -7.945 1.195 -0.069) 8.034 14.455 ( -5.308 -2.278 2.376) 6.246 14.502 ( -7.079 -1.438 2.602) 7.678 14.554 ( -7.623 -8.706 0.993) 11.614 15.701 ( -1.337 4.159 -0.469) 4.393 15.753 ( 2.419 -0.235 1.579) 2.898 15.852 ( 11.078 14.641 -1.560) 18.426 16.005 ( 10.484 -1.437 -1.004) 10.630 16.827 ( -0.470 -0.128 0.128) 0.504 16.828 ( -0.461 -0.218 0.106) 0.521 16.847 ( -0.353 0.333 -0.062) 0.489 16.849 ( -0.315 0.187 0.023) 0.367 16.872 ( -0.070 -0.096 -0.181) 0.217 16.873 ( -0.104 -0.236 -0.102) 0.277 16.890 ( -0.191 0.334 0.033) 0.386 16.894 ( -0.072 -0.026 0.174) 0.190 30.868 ( -0.268 -0.214 -0.005) 0.343 30.873 ( -0.209 -0.542 0.006) 0.581 30.895 ( 0.562 0.487 -0.002) 0.744 30.900 ( 0.674 0.044 -0.018) 0.676 ======================= Grid point 34 (22/22) ======================= q-point: (-0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -6.423 13.087 5.262) 15.499 0.641 ( -11.764 10.623 11.495) 19.580 0.855 ( -2.069 -9.762 3.058) 10.437 0.937 ( -4.133 -12.490 5.366) 14.208 0.970 ( -1.459 3.791 -4.135) 5.797 1.068 ( -7.254 2.420 3.708) 8.499 1.083 ( -13.958 6.522 7.447) 17.112 1.185 ( -4.412 3.960 -1.605) 6.142 1.242 ( -6.006 4.122 -5.521) 9.140 1.278 ( 0.413 -2.835 -0.549) 2.917 1.338 ( -6.226 -5.908 -2.232) 8.868 1.441 ( 1.557 1.957 3.688) 4.456 1.462 ( -6.116 -5.595 5.169) 9.769 1.513 ( 2.860 -4.630 1.154) 5.563 1.562 ( -0.032 1.970 -1.468) 2.457 1.600 ( -0.294 4.027 0.216) 4.043 1.632 ( 1.004 2.159 1.228) 2.679 1.653 ( -1.339 -1.334 -0.611) 1.986 1.695 ( -1.674 -3.117 0.704) 3.608 1.711 ( -0.001 -2.431 0.374) 2.459 1.756 ( 0.601 1.532 2.060) 2.636 1.782 ( -0.533 0.887 0.654) 1.224 1.801 ( -0.086 0.713 2.069) 2.190 1.824 ( 1.410 0.939 -0.274) 1.716 1.848 ( -0.076 0.072 0.606) 0.615 1.870 ( -0.864 1.949 0.193) 2.140 1.902 ( 2.531 -0.756 -0.977) 2.816 1.949 ( -3.959 -5.258 0.895) 6.642 2.010 ( -0.348 0.988 -0.999) 1.448 2.059 ( 0.171 -0.015 -0.675) 0.697 2.092 ( -1.521 -0.658 -1.703) 2.376 2.123 ( -0.309 4.320 -2.695) 5.101 2.135 ( 0.311 2.296 -0.864) 2.473 2.159 ( -1.230 -1.405 -0.987) 2.112 2.195 ( -0.708 2.506 -1.980) 3.271 2.217 ( 0.242 -0.521 -2.106) 2.183 2.231 ( 2.774 2.576 -0.886) 3.889 2.273 ( 1.982 -0.110 1.278) 2.360 2.290 ( 2.377 -0.309 -1.344) 2.748 2.317 ( 0.858 -1.070 0.717) 1.547 2.324 ( 0.834 1.566 -2.455) 3.029 2.364 ( 4.754 -0.910 -5.263) 7.150 2.434 ( 1.247 0.424 2.008) 2.402 2.454 ( 1.652 0.473 0.009) 1.719 2.489 ( -0.234 -0.707 0.052) 0.747 2.505 ( -0.727 1.489 -1.940) 2.551 2.528 ( -0.554 -0.882 -0.378) 1.108 2.542 ( 0.163 0.306 -0.189) 0.394 2.595 ( 0.654 0.335 0.871) 1.140 2.632 ( -1.910 -2.529 1.624) 3.562 2.652 ( 2.154 1.032 -1.524) 2.833 2.708 ( -1.138 -4.053 0.625) 4.256 2.743 ( 0.317 0.258 -1.810) 1.855 2.774 ( 0.050 -2.234 -1.460) 2.669 2.789 ( -1.963 0.050 -3.339) 3.873 2.829 ( -0.064 -0.931 -1.074) 1.423 2.840 ( -1.011 0.480 -3.615) 3.784 2.906 ( -0.340 -2.862 1.113) 3.090 2.934 ( -1.783 2.582 0.726) 3.220 2.975 ( -0.796 -0.145 0.911) 1.219 3.042 ( 0.405 1.853 0.064) 1.898 3.064 ( -0.487 0.405 -1.000) 1.183 3.102 ( -1.549 1.536 -2.811) 3.558 3.160 ( 1.779 -3.126 -1.345) 3.840 3.177 ( 0.023 2.056 -0.279) 2.075 3.242 ( -0.493 -1.654 1.426) 2.238 3.251 ( 0.884 0.655 2.693) 2.909 3.256 ( 0.098 -0.190 -1.429) 1.445 3.355 ( 1.862 2.057 2.302) 3.605 3.370 ( -0.614 1.778 1.974) 2.727 3.385 ( 0.775 -1.341 2.432) 2.883 3.425 ( 1.859 -1.158 0.759) 2.318 3.451 ( 2.273 0.994 1.940) 3.149 3.473 ( 1.185 2.094 -0.523) 2.462 3.511 ( 1.485 -1.109 1.171) 2.193 3.554 ( 1.255 -1.997 0.262) 2.373 3.581 ( 2.576 -1.166 1.084) 3.028 3.603 ( 2.844 -2.676 2.123) 4.445 3.634 ( 0.323 -0.611 0.719) 0.997 3.660 ( 1.108 2.509 0.763) 2.847 3.691 ( 1.458 -3.019 0.929) 3.479 3.697 ( 0.598 -0.534 -0.031) 0.802 3.740 ( 0.649 -0.197 -2.293) 2.391 3.745 ( 0.620 -0.864 1.116) 1.542 3.777 ( 2.157 1.002 -1.648) 2.894 3.803 ( 0.487 -0.867 -3.295) 3.442 3.817 ( 2.612 0.383 -0.252) 2.652 3.866 ( 1.682 0.101 -2.664) 3.152 3.871 ( 0.533 -1.326 -2.970) 3.296 3.880 ( 0.909 -2.767 1.411) 3.236 3.929 ( 2.206 0.148 -1.134) 2.485 3.938 ( 2.928 0.176 -2.765) 4.031 3.978 ( 3.216 -0.455 -0.346) 3.267 3.989 ( 0.430 -1.608 0.364) 1.704 4.023 ( 2.540 2.280 0.183) 3.418 4.061 ( 0.975 0.581 -1.756) 2.091 4.065 ( 0.136 0.342 -0.945) 1.014 4.076 ( 1.158 0.717 -0.835) 1.598 4.104 ( 1.481 0.156 2.634) 3.026 4.135 ( 2.317 -2.213 4.988) 5.928 4.165 ( -0.466 0.836 -0.006) 0.957 4.186 ( -3.235 -0.928 -0.741) 3.446 4.199 ( -2.617 1.558 0.620) 3.109 4.231 ( -1.280 0.218 0.802) 1.526 4.266 ( -1.543 0.244 1.362) 2.072 4.283 ( -0.257 1.512 0.224) 1.550 4.309 ( -2.925 2.276 -0.309) 3.719 4.359 ( -1.870 0.099 0.817) 2.043 4.379 ( -1.731 5.295 -0.040) 5.571 4.477 ( 0.236 0.065 1.194) 1.219 4.488 ( -0.181 -1.743 -0.383) 1.794 4.534 ( -2.251 0.524 0.642) 2.398 4.553 ( -0.871 -0.959 0.363) 1.345 4.558 ( 0.324 -3.943 1.242) 4.146 4.611 ( 0.188 2.070 -0.690) 2.190 4.627 ( -0.540 0.029 0.890) 1.041 4.700 ( 3.317 0.171 -2.243) 4.008 4.735 ( 2.496 0.193 -1.345) 2.841 4.745 ( 0.220 -2.300 -1.667) 2.849 4.772 ( 1.325 -0.751 -0.517) 1.608 4.794 ( 0.022 1.337 -0.927) 1.627 4.853 ( 1.551 -3.198 0.921) 3.672 4.883 ( -1.930 -0.469 0.578) 2.068 4.888 ( -2.487 -0.653 0.236) 2.582 5.011 ( -1.256 1.415 -1.146) 2.212 5.035 ( -1.689 -0.714 0.018) 1.834 5.090 ( 3.609 0.584 1.051) 3.804 5.119 ( 1.837 -1.290 0.044) 2.245 5.130 ( 2.297 2.698 -0.867) 3.648 5.194 ( 0.509 -2.000 0.873) 2.241 5.226 ( 0.104 0.152 2.296) 2.304 5.243 ( -0.832 -0.574 0.378) 1.079 5.278 ( -1.369 0.439 -0.450) 1.507 5.302 ( -1.980 -1.102 -0.034) 2.267 5.306 ( 1.522 1.312 0.788) 2.159 5.333 ( -1.255 0.173 -0.443) 1.342 5.360 ( -1.693 -1.174 0.706) 2.178 5.383 ( -0.070 0.346 0.302) 0.465 5.385 ( -1.305 -1.749 0.947) 2.379 5.398 ( 0.251 -2.293 -0.053) 2.307 5.414 ( 0.571 1.182 -1.135) 1.735 5.444 ( -0.001 -0.155 -1.191) 1.201 5.488 ( -1.844 0.586 1.437) 2.410 5.494 ( -1.286 1.905 1.358) 2.669 5.545 ( 1.321 0.815 -0.026) 1.552 5.564 ( -0.047 0.764 0.357) 0.845 5.577 ( -0.680 -0.071 0.199) 0.712 5.607 ( -2.598 2.002 0.780) 3.372 5.628 ( 0.520 -1.921 -0.808) 2.148 5.661 ( 0.179 -1.337 -0.855) 1.597 5.676 ( -0.334 2.206 1.605) 2.749 5.716 ( -0.834 0.707 -1.652) 1.981 5.744 ( -0.256 -3.450 0.117) 3.462 5.767 ( 0.306 -1.644 -0.103) 1.675 5.789 ( -1.169 -1.408 -0.757) 1.980 5.812 ( -1.259 -2.775 -1.344) 3.330 5.853 ( -0.419 0.550 -1.082) 1.284 5.869 ( 0.919 -0.712 -0.839) 1.434 5.901 ( -0.072 1.895 1.450) 2.387 5.939 ( -0.105 0.065 1.460) 1.465 5.958 ( -0.712 2.519 0.454) 2.657 5.975 ( -1.951 0.516 1.442) 2.481 6.005 ( 1.095 0.373 -1.774) 2.118 6.018 ( 2.084 -2.919 -0.320) 3.601 6.113 ( 0.184 0.985 0.675) 1.208 6.137 ( -1.341 -0.750 -0.758) 1.713 6.164 ( 1.163 0.063 3.417) 3.611 6.185 ( 1.927 -1.419 1.690) 2.930 6.209 ( 0.250 1.169 -1.966) 2.301 6.244 ( 1.037 2.416 -0.936) 2.791 6.248 ( 0.074 -1.680 -2.211) 2.778 6.256 ( 0.170 0.711 1.432) 1.608 6.286 ( 0.851 -0.214 1.258) 1.534 6.300 ( 0.264 -1.133 -1.745) 2.098 6.350 ( -1.506 -0.269 -1.417) 2.085 6.355 ( -1.617 0.208 -0.860) 1.843 6.431 ( 0.765 0.908 0.814) 1.440 6.457 ( -0.371 -1.283 2.579) 2.904 6.520 ( 0.168 1.083 -0.442) 1.181 6.528 ( -0.795 0.063 0.818) 1.143 6.596 ( -1.355 2.502 -0.291) 2.860 6.634 ( -0.892 -0.639 -0.740) 1.323 6.768 ( -3.020 1.521 1.578) 3.731 6.806 ( -2.806 -1.882 -0.660) 3.443 6.943 ( -1.625 1.641 0.516) 2.367 6.969 ( -2.339 -0.064 -0.159) 2.346 7.038 ( 0.304 -1.230 1.048) 1.645 7.060 ( -0.791 -3.012 0.243) 3.124 7.144 ( -4.117 2.114 0.412) 4.646 7.201 ( -5.885 -2.980 0.238) 6.601 7.273 ( -0.436 1.532 -0.407) 1.644 7.300 ( -0.701 -0.802 -0.268) 1.098 14.075 ( -0.614 0.126 4.841) 4.881 14.085 ( 0.747 -0.848 6.697) 6.792 14.272 ( -7.518 0.161 1.847) 7.744 14.274 ( -2.211 1.631 -3.454) 4.414 14.320 ( -2.551 -2.045 -4.029) 5.188 14.335 ( -11.655 -7.586 1.990) 14.048 14.448 ( -0.964 0.718 -1.770) 2.139 14.511 ( -0.710 -5.028 0.647) 5.119 15.696 ( 0.310 8.496 1.351) 8.608 15.825 ( 2.229 -2.675 4.859) 5.977 16.034 ( 14.876 14.687 -12.518) 24.366 16.141 ( 8.094 0.444 -6.002) 10.086 16.822 ( -0.332 -0.077 0.310) 0.460 16.825 ( -0.169 -0.267 0.508) 0.598 16.839 ( -0.440 0.280 -0.129) 0.537 16.841 ( -0.470 0.052 -0.032) 0.474 16.870 ( 0.087 -0.017 -0.001) 0.089 16.872 ( 0.086 -0.133 0.011) 0.159 16.886 ( -0.202 0.300 -0.011) 0.362 16.892 ( -0.346 -0.261 0.046) 0.436 30.866 ( -0.044 -0.309 -0.001) 0.312 30.870 ( -0.051 -0.650 -0.097) 0.659 30.903 ( 0.362 0.646 0.060) 0.743 30.910 ( 0.439 0.139 -0.125) 0.477 =================== 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 3/13608 10.0 53.428 35.857 40.195 0.000 2.562 0.000 3/13608 20.0 9.321 5.667 7.313 0.000 0.373 0.000 3/13608 30.0 4.144 2.452 3.265 0.000 0.135 0.000 3/13608 40.0 2.525 1.482 1.991 0.000 0.073 0.000 3/13608 50.0 1.786 1.047 1.409 0.000 0.049 0.000 3/13608 60.0 1.377 0.807 1.085 0.000 0.037 0.000 3/13608 70.0 1.120 0.657 0.882 0.000 0.029 0.000 3/13608 80.0 0.945 0.555 0.745 0.000 0.024 0.000 3/13608 90.0 0.820 0.482 0.646 0.000 0.021 0.000 3/13608 100.0 0.726 0.428 0.572 0.000 0.018 0.000 3/13608 110.0 0.654 0.385 0.515 0.000 0.016 0.000 3/13608 120.0 0.596 0.352 0.469 0.000 0.015 0.000 3/13608 130.0 0.549 0.325 0.432 0.000 0.013 0.000 3/13608 140.0 0.510 0.302 0.402 0.000 0.012 0.000 3/13608 150.0 0.478 0.283 0.376 0.000 0.011 0.000 3/13608 160.0 0.450 0.267 0.354 0.000 0.010 0.000 3/13608 170.0 0.426 0.254 0.335 0.000 0.010 0.000 3/13608 180.0 0.405 0.242 0.319 0.000 0.009 0.000 3/13608 190.0 0.386 0.231 0.304 0.000 0.008 0.000 3/13608 200.0 0.369 0.222 0.291 0.000 0.008 0.000 3/13608 210.0 0.354 0.213 0.279 0.000 0.008 0.000 3/13608 220.0 0.341 0.206 0.269 0.000 0.007 0.000 3/13608 230.0 0.328 0.199 0.259 0.000 0.007 0.000 3/13608 240.0 0.317 0.192 0.250 0.000 0.007 0.000 3/13608 250.0 0.306 0.186 0.241 0.000 0.006 0.000 3/13608 260.0 0.296 0.181 0.234 0.000 0.006 0.000 3/13608 270.0 0.287 0.175 0.226 0.000 0.006 0.000 3/13608 280.0 0.278 0.171 0.220 0.000 0.006 0.000 3/13608 290.0 0.270 0.166 0.213 0.000 0.005 0.000 3/13608 300.0 0.263 0.162 0.207 0.000 0.005 0.000 3/13608 310.0 0.256 0.158 0.202 0.000 0.005 0.000 3/13608 320.0 0.249 0.154 0.197 0.000 0.005 0.000 3/13608 330.0 0.242 0.150 0.192 0.000 0.005 0.000 3/13608 340.0 0.236 0.147 0.187 0.000 0.005 0.000 3/13608 350.0 0.231 0.144 0.182 0.000 0.004 0.000 3/13608 360.0 0.225 0.140 0.178 0.000 0.004 0.000 3/13608 370.0 0.220 0.137 0.174 0.000 0.004 0.000 3/13608 380.0 0.215 0.135 0.170 0.000 0.004 0.000 3/13608 390.0 0.210 0.132 0.166 0.000 0.004 0.000 3/13608 400.0 0.206 0.129 0.163 0.000 0.004 0.000 3/13608 410.0 0.201 0.127 0.159 0.000 0.004 0.000 3/13608 420.0 0.197 0.124 0.156 0.000 0.004 0.000 3/13608 430.0 0.193 0.122 0.153 0.000 0.004 0.000 3/13608 440.0 0.189 0.120 0.150 0.000 0.004 0.000 3/13608 450.0 0.186 0.118 0.147 0.000 0.003 0.000 3/13608 460.0 0.182 0.115 0.144 0.000 0.003 0.000 3/13608 470.0 0.179 0.113 0.141 0.000 0.003 0.000 3/13608 480.0 0.175 0.112 0.139 0.000 0.003 0.000 3/13608 490.0 0.172 0.110 0.136 0.000 0.003 0.000 3/13608 500.0 0.169 0.108 0.134 0.000 0.003 0.000 3/13608 510.0 0.166 0.106 0.132 0.000 0.003 0.000 3/13608 520.0 0.163 0.104 0.129 0.000 0.003 0.000 3/13608 530.0 0.161 0.103 0.127 0.000 0.003 0.000 3/13608 540.0 0.158 0.101 0.125 0.000 0.003 0.000 3/13608 550.0 0.155 0.100 0.123 0.000 0.003 0.000 3/13608 560.0 0.153 0.098 0.121 0.000 0.003 0.000 3/13608 570.0 0.150 0.097 0.119 0.000 0.003 0.000 3/13608 580.0 0.148 0.095 0.117 0.000 0.003 0.000 3/13608 590.0 0.146 0.094 0.115 0.000 0.003 0.000 3/13608 600.0 0.144 0.093 0.114 0.000 0.003 0.000 3/13608 610.0 0.142 0.091 0.112 0.000 0.003 0.000 3/13608 620.0 0.139 0.090 0.110 0.000 0.003 0.000 3/13608 630.0 0.137 0.089 0.109 0.000 0.003 0.000 3/13608 640.0 0.135 0.088 0.107 0.000 0.002 0.000 3/13608 650.0 0.134 0.086 0.106 0.000 0.002 0.000 3/13608 660.0 0.132 0.085 0.104 0.000 0.002 0.000 3/13608 670.0 0.130 0.084 0.103 0.000 0.002 0.000 3/13608 680.0 0.128 0.083 0.101 0.000 0.002 0.000 3/13608 690.0 0.126 0.082 0.100 0.000 0.002 0.000 3/13608 700.0 0.125 0.081 0.099 0.000 0.002 0.000 3/13608 710.0 0.123 0.080 0.098 0.000 0.002 0.000 3/13608 720.0 0.122 0.079 0.096 0.000 0.002 0.000 3/13608 730.0 0.120 0.078 0.095 0.000 0.002 0.000 3/13608 740.0 0.119 0.077 0.094 0.000 0.002 0.000 3/13608 750.0 0.117 0.076 0.093 0.000 0.002 0.000 3/13608 760.0 0.116 0.075 0.092 0.000 0.002 0.000 3/13608 770.0 0.114 0.075 0.090 0.000 0.002 0.000 3/13608 780.0 0.113 0.074 0.089 0.000 0.002 0.000 3/13608 790.0 0.112 0.073 0.088 0.000 0.002 0.000 3/13608 800.0 0.110 0.072 0.087 0.000 0.002 0.000 3/13608 810.0 0.109 0.071 0.086 0.000 0.002 0.000 3/13608 820.0 0.108 0.071 0.085 0.000 0.002 0.000 3/13608 830.0 0.107 0.070 0.084 0.000 0.002 0.000 3/13608 840.0 0.105 0.069 0.083 0.000 0.002 0.000 3/13608 850.0 0.104 0.068 0.083 0.000 0.002 0.000 3/13608 860.0 0.103 0.068 0.082 0.000 0.002 0.000 3/13608 870.0 0.102 0.067 0.081 0.000 0.002 0.000 3/13608 880.0 0.101 0.066 0.080 0.000 0.002 0.000 3/13608 890.0 0.100 0.066 0.079 0.000 0.002 0.000 3/13608 900.0 0.099 0.065 0.078 0.000 0.002 0.000 3/13608 910.0 0.098 0.064 0.077 0.000 0.002 0.000 3/13608 920.0 0.097 0.064 0.077 0.000 0.002 0.000 3/13608 930.0 0.096 0.063 0.076 0.000 0.002 0.000 3/13608 940.0 0.095 0.062 0.075 0.000 0.002 0.000 3/13608 950.0 0.094 0.062 0.074 0.000 0.002 0.000 3/13608 960.0 0.093 0.061 0.074 0.000 0.002 0.000 3/13608 970.0 0.092 0.061 0.073 0.000 0.002 0.000 3/13608 980.0 0.091 0.060 0.072 0.000 0.002 0.000 3/13608 990.0 0.090 0.060 0.072 0.000 0.002 0.000 3/13608 1000.0 0.089 0.059 0.071 0.000 0.002 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m733.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:35:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|