----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:09:48]------------------------- 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: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.417806250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.417806250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.344470230000000 Atomic positions (fractional): *1 Na 0.60167398296712 0.89832601703288 0.09977390176623 22.990 *2 Na 0.69269246227132 0.19269246227132 0.82328403624643 22.990 3 Na 0.80730753772868 0.69269246227132 0.17671596375356 22.990 4 Na 0.89832601703288 0.39832601703288 0.90022609823377 22.990 5 Na 0.10167398296712 0.60167398296712 0.90022609823377 22.990 6 Na 0.19269246227132 0.30730753772868 0.17671596375356 22.990 7 Na 0.30730753772868 0.80730753772868 0.82328403624643 22.990 8 Na 0.39832601703288 0.10167398296712 0.09977390176623 22.990 *9 Al 0.59210290832648 0.68874347020529 0.61112168014350 26.982 10 Al 0.68874347020529 0.40789709167352 0.38887831985650 26.982 11 Al 0.81125652979471 0.90789709167352 0.61112168014350 26.982 12 Al 0.90789709167352 0.18874347020529 0.38887831985650 26.982 13 Al 0.09210290832648 0.81125652979471 0.38887831985650 26.982 14 Al 0.18874347020529 0.09210290832648 0.61112168014350 26.982 15 Al 0.31125652979471 0.59210290832648 0.38887831985650 26.982 16 Al 0.40789709167352 0.31125652979471 0.61112168014350 26.982 *17 H 0.50364706865052 0.64982616961171 0.01070232538694 1.008 *18 H 0.55591688673579 0.94408311326421 0.62756053072154 1.008 *19 H 0.58701902184267 0.19278789496115 0.32511967455506 1.008 20 H 0.64982616961171 0.49635293134948 0.98929767461306 1.008 21 H 0.69278789496115 0.08701902184267 0.32511967455506 1.008 22 H 0.80721210503885 0.58701902184267 0.67488032544495 1.008 23 H 0.85017383038829 0.99635293134948 0.01070232538694 1.008 24 H 0.91298097815733 0.69278789496115 0.67488032544495 1.008 25 H 0.94408311326421 0.44408311326421 0.37243946927846 1.008 26 H 0.99635293134948 0.14982616961171 0.98929767461306 1.008 27 H 0.00364706865052 0.85017383038829 0.98929767461306 1.008 28 H 0.05591688673579 0.55591688673579 0.37243946927846 1.008 29 H 0.08701902184267 0.30721210503885 0.67488032544495 1.008 30 H 0.14982616961171 0.00364706865052 0.01070232538694 1.008 31 H 0.19278789496115 0.41298097815733 0.67488032544495 1.008 32 H 0.30721210503885 0.91298097815733 0.32511967455506 1.008 33 H 0.35017383038830 0.50364706865052 0.98929767461306 1.008 34 H 0.41298097815733 0.80721210503885 0.32511967455506 1.008 35 H 0.44408311326421 0.05591688673579 0.62756053072154 1.008 36 H 0.49635293134948 0.35017383038830 0.01070232538694 1.008 *37 O 0.50000000000000 0.00000000000000 0.73781539471191 15.999 *38 O 0.56611842023952 0.30934098777573 0.50425354719664 15.999 *39 O 0.58876135354202 0.67700373545940 0.94699873112097 15.999 *40 O 0.61765445039917 0.11765445039917 0.21547209944215 15.999 *41 O 0.66366192957081 0.83633807042919 0.52680270221630 15.999 42 O 0.69065901222427 0.56611842023952 0.49574645280336 15.999 43 O 0.67700373545940 0.41123864645798 0.05300126887903 15.999 44 O 0.82299626454060 0.91123864645798 0.94699873112097 15.999 45 O 0.80934098777573 0.06611842023952 0.50425354719664 15.999 46 O 0.83633807042919 0.33633807042919 0.47319729778370 15.999 47 O 0.88234554960083 0.61765445039917 0.78452790055785 15.999 48 O 0.91123864645798 0.17700373545940 0.05300126887903 15.999 49 O 0.93388157976048 0.80934098777573 0.49574645280336 15.999 50 O 0.00000000000000 0.50000000000000 0.26218460528809 15.999 51 O 0.06611842023952 0.19065901222427 0.49574645280336 15.999 52 O 0.08876135354202 0.82299626454060 0.05300126887903 15.999 53 O 0.11765445039917 0.38234554960083 0.78452790055785 15.999 54 O 0.16366192957081 0.66366192957081 0.47319729778370 15.999 55 O 0.19065901222427 0.93388157976048 0.50425354719664 15.999 56 O 0.17700373545940 0.08876135354202 0.94699873112097 15.999 57 O 0.32299626454060 0.58876135354202 0.05300126887903 15.999 58 O 0.30934098777573 0.43388157976047 0.49574645280336 15.999 59 O 0.33633807042919 0.16366192957081 0.52680270221630 15.999 60 O 0.38234554960083 0.88234554960083 0.21547209944215 15.999 61 O 0.41123864645798 0.32299626454060 0.94699873112097 15.999 62 O 0.43388157976047 0.69065901222427 0.50425354719664 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.417806250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.417806250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.344470230000000 Atomic positions (fractional): *1 Na 0.60167398296712 0.89832601703288 0.09977390176623 22.990 > 1 *2 Na 0.69269246227132 0.19269246227132 0.82328403624643 22.990 > 2 3 Na 0.80730753772868 0.69269246227132 0.17671596375356 22.990 > 3 4 Na 0.89832601703288 0.39832601703288 0.90022609823377 22.990 > 4 5 Na 0.10167398296712 0.60167398296712 0.90022609823377 22.990 > 5 6 Na 0.19269246227132 0.30730753772868 0.17671596375356 22.990 > 6 7 Na 0.30730753772868 0.80730753772868 0.82328403624643 22.990 > 7 8 Na 0.39832601703288 0.10167398296712 0.09977390176623 22.990 > 8 *9 Al 0.59210290832648 0.68874347020529 0.61112168014350 26.982 > 9 10 Al 0.68874347020529 0.40789709167352 0.38887831985650 26.982 > 10 11 Al 0.81125652979471 0.90789709167352 0.61112168014350 26.982 > 11 12 Al 0.90789709167352 0.18874347020529 0.38887831985650 26.982 > 12 13 Al 0.09210290832648 0.81125652979471 0.38887831985650 26.982 > 13 14 Al 0.18874347020529 0.09210290832648 0.61112168014350 26.982 > 14 15 Al 0.31125652979471 0.59210290832648 0.38887831985650 26.982 > 15 16 Al 0.40789709167352 0.31125652979471 0.61112168014350 26.982 > 16 *17 H 0.50364706865052 0.64982616961171 0.01070232538694 1.008 > 17 *18 H 0.55591688673579 0.94408311326421 0.62756053072154 1.008 > 18 *19 H 0.58701902184267 0.19278789496115 0.32511967455506 1.008 > 19 20 H 0.64982616961171 0.49635293134948 0.98929767461306 1.008 > 20 21 H 0.69278789496115 0.08701902184267 0.32511967455506 1.008 > 21 22 H 0.80721210503885 0.58701902184267 0.67488032544495 1.008 > 22 23 H 0.85017383038829 0.99635293134948 0.01070232538694 1.008 > 23 24 H 0.91298097815733 0.69278789496115 0.67488032544495 1.008 > 24 25 H 0.94408311326421 0.44408311326421 0.37243946927846 1.008 > 25 26 H 0.99635293134948 0.14982616961171 0.98929767461306 1.008 > 26 27 H 0.00364706865052 0.85017383038829 0.98929767461306 1.008 > 27 28 H 0.05591688673579 0.55591688673579 0.37243946927846 1.008 > 28 29 H 0.08701902184267 0.30721210503885 0.67488032544495 1.008 > 29 30 H 0.14982616961171 0.00364706865052 0.01070232538694 1.008 > 30 31 H 0.19278789496115 0.41298097815733 0.67488032544495 1.008 > 31 32 H 0.30721210503885 0.91298097815733 0.32511967455506 1.008 > 32 33 H 0.35017383038830 0.50364706865052 0.98929767461306 1.008 > 33 34 H 0.41298097815733 0.80721210503885 0.32511967455506 1.008 > 34 35 H 0.44408311326421 0.05591688673579 0.62756053072154 1.008 > 35 36 H 0.49635293134948 0.35017383038830 0.01070232538694 1.008 > 36 *37 O 0.50000000000000 0.00000000000000 0.73781539471191 15.999 > 37 *38 O 0.56611842023952 0.30934098777573 0.50425354719664 15.999 > 38 *39 O 0.58876135354202 0.67700373545940 0.94699873112097 15.999 > 39 *40 O 0.61765445039917 0.11765445039917 0.21547209944215 15.999 > 40 *41 O 0.66366192957081 0.83633807042919 0.52680270221630 15.999 > 41 42 O 0.69065901222427 0.56611842023952 0.49574645280336 15.999 > 42 43 O 0.67700373545940 0.41123864645798 0.05300126887903 15.999 > 43 44 O 0.82299626454060 0.91123864645798 0.94699873112097 15.999 > 44 45 O 0.80934098777573 0.06611842023952 0.50425354719664 15.999 > 45 46 O 0.83633807042919 0.33633807042919 0.47319729778370 15.999 > 46 47 O 0.88234554960083 0.61765445039917 0.78452790055785 15.999 > 47 48 O 0.91123864645798 0.17700373545940 0.05300126887903 15.999 > 48 49 O 0.93388157976048 0.80934098777573 0.49574645280336 15.999 > 49 50 O 0.00000000000000 0.50000000000000 0.26218460528809 15.999 > 50 51 O 0.06611842023952 0.19065901222427 0.49574645280336 15.999 > 51 52 O 0.08876135354202 0.82299626454060 0.05300126887903 15.999 > 52 53 O 0.11765445039917 0.38234554960083 0.78452790055785 15.999 > 53 54 O 0.16366192957081 0.66366192957081 0.47319729778370 15.999 > 54 55 O 0.19065901222427 0.93388157976048 0.50425354719664 15.999 > 55 56 O 0.17700373545940 0.08876135354202 0.94699873112097 15.999 > 56 57 O 0.32299626454060 0.58876135354202 0.05300126887903 15.999 > 57 58 O 0.30934098777573 0.43388157976047 0.49574645280336 15.999 > 58 59 O 0.33633807042919 0.16366192957081 0.52680270221630 15.999 > 59 60 O 0.38234554960083 0.88234554960083 0.21547209944215 15.999 > 60 61 O 0.41123864645798 0.32299626454060 0.94699873112097 15.999 > 61 62 O 0.43388157976047 0.69065901222427 0.50425354719664 15.999 > 62 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.417806250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.417806250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.688940460000000 Atomic positions (fractional): *1 Na 0.60167398296712 0.89832601703288 0.04988695088311 22.990 > 1 2 Na 0.60167398296712 0.89832601703288 0.54988695088311 22.990 > 1 *3 Na 0.69269246227132 0.19269246227132 0.41164201812322 22.990 > 2 4 Na 0.69269246227132 0.19269246227132 0.91164201812322 22.990 > 2 5 Na 0.80730753772868 0.69269246227132 0.08835798187678 22.990 > 3 6 Na 0.80730753772868 0.69269246227132 0.58835798187678 22.990 > 3 7 Na 0.89832601703288 0.39832601703288 0.45011304911689 22.990 > 4 8 Na 0.89832601703288 0.39832601703288 0.95011304911689 22.990 > 4 9 Na 0.10167398296712 0.60167398296712 0.45011304911689 22.990 > 5 10 Na 0.10167398296712 0.60167398296712 0.95011304911689 22.990 > 5 11 Na 0.19269246227132 0.30730753772868 0.08835798187678 22.990 > 6 12 Na 0.19269246227132 0.30730753772868 0.58835798187678 22.990 > 6 13 Na 0.30730753772868 0.80730753772868 0.41164201812322 22.990 > 7 14 Na 0.30730753772868 0.80730753772868 0.91164201812322 22.990 > 7 15 Na 0.39832601703288 0.10167398296712 0.04988695088311 22.990 > 8 16 Na 0.39832601703288 0.10167398296712 0.54988695088311 22.990 > 8 *17 Al 0.59210290832648 0.68874347020529 0.30556084007175 26.982 > 9 18 Al 0.59210290832648 0.68874347020529 0.80556084007175 26.982 > 9 19 Al 0.68874347020529 0.40789709167352 0.19443915992825 26.982 > 10 20 Al 0.68874347020529 0.40789709167352 0.69443915992825 26.982 > 10 21 Al 0.81125652979471 0.90789709167352 0.30556084007175 26.982 > 11 22 Al 0.81125652979471 0.90789709167352 0.80556084007175 26.982 > 11 23 Al 0.90789709167352 0.18874347020529 0.19443915992825 26.982 > 12 24 Al 0.90789709167352 0.18874347020529 0.69443915992825 26.982 > 12 25 Al 0.09210290832648 0.81125652979471 0.19443915992825 26.982 > 13 26 Al 0.09210290832648 0.81125652979471 0.69443915992825 26.982 > 13 27 Al 0.18874347020529 0.09210290832648 0.30556084007175 26.982 > 14 28 Al 0.18874347020529 0.09210290832648 0.80556084007175 26.982 > 14 29 Al 0.31125652979471 0.59210290832648 0.19443915992825 26.982 > 15 30 Al 0.31125652979471 0.59210290832648 0.69443915992825 26.982 > 15 31 Al 0.40789709167352 0.31125652979471 0.30556084007175 26.982 > 16 32 Al 0.40789709167352 0.31125652979471 0.80556084007175 26.982 > 16 *33 H 0.50364706865052 0.64982616961171 0.00535116269347 1.008 > 17 34 H 0.50364706865052 0.64982616961171 0.50535116269347 1.008 > 17 *35 H 0.55591688673579 0.94408311326421 0.31378026536077 1.008 > 18 36 H 0.55591688673579 0.94408311326421 0.81378026536077 1.008 > 18 *37 H 0.58701902184267 0.19278789496115 0.16255983727753 1.008 > 19 38 H 0.58701902184267 0.19278789496115 0.66255983727753 1.008 > 19 39 H 0.64982616961171 0.49635293134948 0.49464883730653 1.008 > 20 40 H 0.64982616961171 0.49635293134948 0.99464883730653 1.008 > 20 41 H 0.69278789496115 0.08701902184267 0.16255983727753 1.008 > 21 42 H 0.69278789496115 0.08701902184267 0.66255983727753 1.008 > 21 43 H 0.80721210503885 0.58701902184267 0.33744016272247 1.008 > 22 44 H 0.80721210503885 0.58701902184267 0.83744016272247 1.008 > 22 45 H 0.85017383038829 0.99635293134948 0.00535116269347 1.008 > 23 46 H 0.85017383038829 0.99635293134948 0.50535116269347 1.008 > 23 47 H 0.91298097815733 0.69278789496115 0.33744016272247 1.008 > 24 48 H 0.91298097815733 0.69278789496115 0.83744016272247 1.008 > 24 49 H 0.94408311326421 0.44408311326421 0.18621973463923 1.008 > 25 50 H 0.94408311326421 0.44408311326421 0.68621973463923 1.008 > 25 51 H 0.99635293134948 0.14982616961171 0.49464883730653 1.008 > 26 52 H 0.99635293134948 0.14982616961171 0.99464883730653 1.008 > 26 53 H 0.00364706865052 0.85017383038829 0.49464883730653 1.008 > 27 54 H 0.00364706865052 0.85017383038829 0.99464883730653 1.008 > 27 55 H 0.05591688673579 0.55591688673579 0.18621973463923 1.008 > 28 56 H 0.05591688673579 0.55591688673579 0.68621973463923 1.008 > 28 57 H 0.08701902184267 0.30721210503885 0.33744016272247 1.008 > 29 58 H 0.08701902184267 0.30721210503885 0.83744016272247 1.008 > 29 59 H 0.14982616961171 0.00364706865052 0.00535116269347 1.008 > 30 60 H 0.14982616961171 0.00364706865052 0.50535116269347 1.008 > 30 61 H 0.19278789496115 0.41298097815733 0.33744016272247 1.008 > 31 62 H 0.19278789496115 0.41298097815733 0.83744016272247 1.008 > 31 63 H 0.30721210503885 0.91298097815733 0.16255983727753 1.008 > 32 64 H 0.30721210503885 0.91298097815733 0.66255983727753 1.008 > 32 65 H 0.35017383038830 0.50364706865052 0.49464883730653 1.008 > 33 66 H 0.35017383038830 0.50364706865052 0.99464883730653 1.008 > 33 67 H 0.41298097815733 0.80721210503885 0.16255983727753 1.008 > 34 68 H 0.41298097815733 0.80721210503885 0.66255983727753 1.008 > 34 69 H 0.44408311326421 0.05591688673579 0.31378026536077 1.008 > 35 70 H 0.44408311326421 0.05591688673579 0.81378026536077 1.008 > 35 71 H 0.49635293134948 0.35017383038830 0.00535116269347 1.008 > 36 72 H 0.49635293134948 0.35017383038830 0.50535116269347 1.008 > 36 *73 O 0.50000000000000 0.00000000000000 0.36890769735596 15.999 > 37 74 O 0.50000000000000 0.00000000000000 0.86890769735596 15.999 > 37 *75 O 0.56611842023952 0.30934098777573 0.25212677359832 15.999 > 38 76 O 0.56611842023952 0.30934098777573 0.75212677359832 15.999 > 38 *77 O 0.58876135354202 0.67700373545940 0.47349936556049 15.999 > 39 78 O 0.58876135354202 0.67700373545940 0.97349936556049 15.999 > 39 *79 O 0.61765445039917 0.11765445039917 0.10773604972107 15.999 > 40 80 O 0.61765445039917 0.11765445039917 0.60773604972107 15.999 > 40 *81 O 0.66366192957081 0.83633807042919 0.26340135110815 15.999 > 41 82 O 0.66366192957081 0.83633807042919 0.76340135110815 15.999 > 41 83 O 0.69065901222427 0.56611842023952 0.24787322640168 15.999 > 42 84 O 0.69065901222427 0.56611842023952 0.74787322640168 15.999 > 42 85 O 0.67700373545940 0.41123864645798 0.02650063443951 15.999 > 43 86 O 0.67700373545940 0.41123864645798 0.52650063443951 15.999 > 43 87 O 0.82299626454060 0.91123864645798 0.47349936556049 15.999 > 44 88 O 0.82299626454060 0.91123864645798 0.97349936556049 15.999 > 44 89 O 0.80934098777573 0.06611842023952 0.25212677359832 15.999 > 45 90 O 0.80934098777573 0.06611842023952 0.75212677359832 15.999 > 45 91 O 0.83633807042919 0.33633807042919 0.23659864889185 15.999 > 46 92 O 0.83633807042919 0.33633807042919 0.73659864889185 15.999 > 46 93 O 0.88234554960083 0.61765445039917 0.39226395027893 15.999 > 47 94 O 0.88234554960083 0.61765445039917 0.89226395027893 15.999 > 47 95 O 0.91123864645798 0.17700373545940 0.02650063443951 15.999 > 48 96 O 0.91123864645798 0.17700373545940 0.52650063443951 15.999 > 48 97 O 0.93388157976048 0.80934098777573 0.24787322640168 15.999 > 49 98 O 0.93388157976048 0.80934098777573 0.74787322640168 15.999 > 49 99 O 0.00000000000000 0.50000000000000 0.13109230264404 15.999 > 50 100 O 0.00000000000000 0.50000000000000 0.63109230264404 15.999 > 50 101 O 0.06611842023952 0.19065901222427 0.24787322640168 15.999 > 51 102 O 0.06611842023952 0.19065901222427 0.74787322640168 15.999 > 51 103 O 0.08876135354202 0.82299626454060 0.02650063443951 15.999 > 52 104 O 0.08876135354202 0.82299626454060 0.52650063443951 15.999 > 52 105 O 0.11765445039917 0.38234554960083 0.39226395027893 15.999 > 53 106 O 0.11765445039917 0.38234554960083 0.89226395027893 15.999 > 53 107 O 0.16366192957081 0.66366192957081 0.23659864889185 15.999 > 54 108 O 0.16366192957081 0.66366192957081 0.73659864889185 15.999 > 54 109 O 0.19065901222427 0.93388157976048 0.25212677359832 15.999 > 55 110 O 0.19065901222427 0.93388157976048 0.75212677359832 15.999 > 55 111 O 0.17700373545940 0.08876135354202 0.47349936556049 15.999 > 56 112 O 0.17700373545940 0.08876135354202 0.97349936556049 15.999 > 56 113 O 0.32299626454060 0.58876135354202 0.02650063443951 15.999 > 57 114 O 0.32299626454060 0.58876135354202 0.52650063443951 15.999 > 57 115 O 0.30934098777573 0.43388157976047 0.24787322640168 15.999 > 58 116 O 0.30934098777573 0.43388157976047 0.74787322640168 15.999 > 58 117 O 0.33633807042919 0.16366192957081 0.26340135110815 15.999 > 59 118 O 0.33633807042919 0.16366192957081 0.76340135110815 15.999 > 59 119 O 0.38234554960083 0.88234554960083 0.10773604972107 15.999 > 60 120 O 0.38234554960083 0.88234554960083 0.60773604972107 15.999 > 60 121 O 0.41123864645798 0.32299626454060 0.47349936556049 15.999 > 61 122 O 0.41123864645798 0.32299626454060 0.97349936556049 15.999 > 61 123 O 0.43388157976047 0.69065901222427 0.25212677359832 15.999 > 62 124 O 0.43388157976047 0.69065901222427 0.75212677359832 15.999 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6016281 0.0000000 0.0000000 0.0000000 2.6016281 0.0000000 0.0000000 0.0000000 2.4933530 -------------------------- Born effective charges -------------------------- 1 Na 1.0768365 0.0553935 -0.0093078 0.0553935 1.0768365 0.0093078 -0.0358484 0.0358484 1.1546826 2 Na 1.0855525 -0.0687947 0.0122503 -0.0687947 1.0855525 0.0122503 -0.0026564 -0.0026564 1.1721783 3 Na 1.0855525 0.0687947 0.0122503 0.0687947 1.0855525 -0.0122503 -0.0026564 0.0026564 1.1721783 4 Na 1.0768365 -0.0553935 -0.0093078 -0.0553935 1.0768365 -0.0093078 -0.0358484 -0.0358484 1.1546826 5 Na 1.0768365 -0.0553935 0.0093078 -0.0553935 1.0768365 0.0093078 0.0358484 0.0358484 1.1546826 6 Na 1.0855525 0.0687947 -0.0122503 0.0687947 1.0855525 0.0122503 0.0026564 -0.0026564 1.1721783 7 Na 1.0855525 -0.0687947 -0.0122503 -0.0687947 1.0855525 -0.0122503 0.0026564 0.0026564 1.1721783 8 Na 1.0768365 0.0553935 0.0093078 0.0553935 1.0768365 -0.0093078 0.0358484 -0.0358484 1.1546826 9 Al 2.6107892 0.0179280 -0.0328204 0.0263576 2.4694956 -0.0921584 0.0774366 0.0385250 2.3066232 10 Al 2.4694956 -0.0263576 0.0921584 -0.0179280 2.6107892 -0.0328204 -0.0385250 0.0774366 2.3066232 11 Al 2.4694956 0.0263576 0.0921584 0.0179280 2.6107892 0.0328204 -0.0385250 -0.0774366 2.3066232 12 Al 2.6107892 -0.0179280 -0.0328204 -0.0263576 2.4694956 0.0921584 0.0774366 -0.0385250 2.3066232 13 Al 2.6107892 -0.0179280 0.0328204 -0.0263576 2.4694956 -0.0921584 -0.0774366 0.0385250 2.3066232 14 Al 2.4694956 0.0263576 -0.0921584 0.0179280 2.6107892 -0.0328204 0.0385250 0.0774366 2.3066232 15 Al 2.4694956 -0.0263576 -0.0921584 -0.0179280 2.6107892 0.0328204 0.0385250 -0.0774366 2.3066232 16 Al 2.6107892 0.0179280 0.0328204 0.0263576 2.4694956 0.0921584 -0.0774366 -0.0385250 2.3066232 17 H 0.7429091 0.1132634 -0.1181124 0.1518384 0.3412923 -0.0238697 -0.1601330 -0.0282876 0.4496283 18 H 0.8426593 -0.4805410 -0.3044013 -0.4805410 0.8426593 0.3044013 -0.2261360 0.2261360 0.3336797 19 H 0.3927431 -0.3021075 -0.2423338 -0.2503650 1.1301416 0.5558148 -0.1823366 0.4928829 0.6004802 20 H 0.3412923 -0.1518384 0.0238697 -0.1132634 0.7429091 -0.1181124 0.0282876 -0.1601330 0.4496283 21 H 1.1301416 -0.2503650 0.5558148 -0.3021075 0.3927431 -0.2423338 0.4928829 -0.1823366 0.6004802 22 H 1.1301416 0.2503650 0.5558148 0.3021075 0.3927431 0.2423338 0.4928829 0.1823366 0.6004802 23 H 0.3412923 0.1518384 0.0238697 0.1132634 0.7429091 0.1181124 0.0282876 0.1601330 0.4496283 24 H 0.3927431 0.3021075 -0.2423338 0.2503650 1.1301416 -0.5558148 -0.1823366 -0.4928829 0.6004802 25 H 0.8426593 0.4805410 -0.3044013 0.4805410 0.8426593 -0.3044013 -0.2261360 -0.2261360 0.3336797 26 H 0.7429091 -0.1132634 -0.1181124 -0.1518384 0.3412923 0.0238697 -0.1601330 0.0282876 0.4496283 27 H 0.7429091 -0.1132634 0.1181124 -0.1518384 0.3412923 -0.0238697 0.1601330 -0.0282876 0.4496283 28 H 0.8426593 0.4805410 0.3044013 0.4805410 0.8426593 0.3044013 0.2261360 0.2261360 0.3336797 29 H 0.3927431 0.3021075 0.2423338 0.2503650 1.1301416 0.5558148 0.1823366 0.4928829 0.6004802 30 H 0.3412923 0.1518384 -0.0238697 0.1132634 0.7429091 -0.1181124 -0.0282876 -0.1601330 0.4496283 31 H 1.1301416 0.2503650 -0.5558148 0.3021075 0.3927431 -0.2423338 -0.4928829 -0.1823366 0.6004802 32 H 1.1301416 -0.2503650 -0.5558148 -0.3021075 0.3927431 0.2423338 -0.4928829 0.1823366 0.6004802 33 H 0.3412923 -0.1518384 -0.0238697 -0.1132634 0.7429091 0.1181124 -0.0282876 0.1601330 0.4496283 34 H 0.3927431 -0.3021075 0.2423338 -0.2503650 1.1301416 -0.5558148 0.1823366 -0.4928829 0.6004802 35 H 0.8426593 -0.4805410 0.3044013 -0.4805410 0.8426593 -0.3044013 0.2261360 -0.2261360 0.3336797 36 H 0.7429091 0.1132634 0.1181124 0.1518384 0.3412923 0.0238697 0.1601330 0.0282876 0.4496283 37 O -1.5451790 0.5169611 0.0000000 0.5169611 -1.5451790 0.0000000 -0.0000000 0.0000000 -0.9631366 38 O -2.0586239 -0.0842431 0.3930208 -0.1542055 -1.7396249 -0.1836065 0.3927593 -0.1041349 -1.5123100 39 O -1.3059491 0.0165310 0.1466308 -0.0275966 -1.3140490 0.1413455 0.0890518 0.1129545 -1.6748689 40 O -1.5029484 0.3227039 -0.1787089 0.3227039 -1.5029484 -0.1787089 -0.1645393 -0.1645393 -1.2362666 41 O -1.9986342 -0.2052095 0.0185873 -0.2052095 -1.9986342 -0.0185873 0.0739603 -0.0739603 -1.2818115 42 O -1.7396249 0.1542055 -0.1836065 0.0842431 -2.0586239 -0.3930208 -0.1041349 -0.3927593 -1.5123100 43 O -1.3140490 0.0275966 -0.1413455 -0.0165310 -1.3059491 0.1466308 -0.1129545 0.0890518 -1.6748689 44 O -1.3140490 -0.0275966 -0.1413455 0.0165310 -1.3059491 -0.1466308 -0.1129545 -0.0890518 -1.6748689 45 O -1.7396249 -0.1542055 -0.1836065 -0.0842431 -2.0586239 0.3930208 -0.1041349 0.3927593 -1.5123100 46 O -1.9986342 0.2052095 0.0185873 0.2052095 -1.9986342 0.0185873 0.0739603 0.0739603 -1.2818115 47 O -1.5029484 -0.3227039 -0.1787089 -0.3227039 -1.5029484 0.1787089 -0.1645393 0.1645393 -1.2362666 48 O -1.3059491 -0.0165310 0.1466308 0.0275966 -1.3140490 -0.1413455 0.0890518 -0.1129545 -1.6748689 49 O -2.0586239 0.0842431 0.3930208 0.1542055 -1.7396249 0.1836065 0.3927593 0.1041349 -1.5123100 50 O -1.5451790 -0.5169611 0.0000000 -0.5169611 -1.5451790 0.0000000 -0.0000000 0.0000000 -0.9631366 51 O -2.0586239 0.0842431 -0.3930208 0.1542055 -1.7396249 -0.1836065 -0.3927593 -0.1041349 -1.5123100 52 O -1.3059491 -0.0165310 -0.1466308 0.0275966 -1.3140490 0.1413455 -0.0890518 0.1129545 -1.6748689 53 O -1.5029484 -0.3227039 0.1787089 -0.3227039 -1.5029484 -0.1787089 0.1645393 -0.1645393 -1.2362666 54 O -1.9986342 0.2052095 -0.0185873 0.2052095 -1.9986342 -0.0185873 -0.0739603 -0.0739603 -1.2818115 55 O -1.7396249 -0.1542055 0.1836065 -0.0842431 -2.0586239 -0.3930208 0.1041349 -0.3927593 -1.5123100 56 O -1.3140490 -0.0275966 0.1413455 0.0165310 -1.3059491 0.1466308 0.1129545 0.0890518 -1.6748689 57 O -1.3140490 0.0275966 0.1413455 -0.0165310 -1.3059491 -0.1466308 0.1129545 -0.0890518 -1.6748689 58 O -1.7396249 0.1542055 0.1836065 0.0842431 -2.0586239 0.3930208 0.1041349 0.3927593 -1.5123100 59 O -1.9986342 -0.2052095 -0.0185873 -0.2052095 -1.9986342 0.0185873 -0.0739603 0.0739603 -1.2818115 60 O -1.5029484 0.3227039 0.1787089 0.3227039 -1.5029484 0.1787089 0.1645393 0.1645393 -1.2362666 61 O -1.3059491 0.0165310 -0.1466308 -0.0275966 -1.3140490 -0.1413455 -0.0890518 -0.1129545 -1.6748689 62 O -2.0586239 -0.0842431 -0.3930208 -0.1542055 -1.7396249 0.1836065 -0.3927593 0.1041349 -1.5123100 ---------------------------------------------------------------------------- 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: 372/372 Permutation basis: 34782/34782 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4500 Number of blocks in projector: 4500 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1920 Use submatrix version of eigh solver. (1) Block: 500 / 1920 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 1920 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 1920 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1920 / 1920 (1) 395 eigenvectors found. (1) Complementary block size: 111 (1) Compute compressed projector. (1) Use standard solver. (1) 81 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 992 Use submatrix version of eigh solver. (1) Block: 500 / 992 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 992 / 992 (1) 476 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 239 eigenvectors found. (2) Block: 500 / 564 (2) 239 eigenvectors found. (2) Block: 564 / 564 (2) 55 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 553 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4500, 4427), data: False |-- (564, 553), data: False |-- (564, 553), data: False |-- (564, 20), data: (564, 31) @ (31, 20) |-- (64, 55), data: True |-- (250, 239), data: True |-- (250, 239), data: True |-- (992, 976), data: False |-- (992, 16), data: (992, 32) @ (32, 16) |-- (492, 476), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1920, 1890), data: False |-- (1920, 81), data: (1920, 111) @ (111, 81) |-- (420, 395), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 222), data: True |-- (250, 226), data: True |-- (500, 470), data: False |-- (500, 28), data: (500, 58) @ (58, 28) |-- (250, 222), data: True |-- (250, 220), data: True ----- Solver_atoms: 1 -- 124 / 124 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.251 Solver_block: 200 / 960 - Time: 1.175 Solver_block: 300 / 960 - Time: 1.184 Solver_block: 400 / 960 - Time: 1.177 Solver_block: 500 / 960 - Time: 1.169 Solver_block: 600 / 960 - Time: 1.157 Solver_block: 700 / 960 - Time: 1.186 Solver_block: 800 / 960 - Time: 1.163 Solver_block: 900 / 960 - Time: 1.146 Solver_block: 960 / 960 - Time: 0.787 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.682 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 372/372 Permutation basis: 34782/34782 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4500 Number of blocks in projector: 4500 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1920 Use submatrix version of eigh solver. (1) Block: 500 / 1920 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 1920 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 1920 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1920 / 1920 (1) 395 eigenvectors found. (1) Complementary block size: 111 (1) Compute compressed projector. (1) Use standard solver. (1) 81 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 992 Use submatrix version of eigh solver. (1) Block: 500 / 992 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 992 / 992 (1) 476 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 239 eigenvectors found. (2) Block: 500 / 564 (2) 239 eigenvectors found. (2) Block: 564 / 564 (2) 55 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 553 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4500, 4427), data: False |-- (564, 553), data: False |-- (564, 553), data: False |-- (564, 20), data: (564, 31) @ (31, 20) |-- (64, 55), data: True |-- (250, 239), data: True |-- (250, 239), data: True |-- (992, 976), data: False |-- (992, 16), data: (992, 32) @ (32, 16) |-- (492, 476), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1920, 1890), data: False |-- (1920, 81), data: (1920, 111) @ (111, 81) |-- (420, 395), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 222), data: True |-- (250, 226), data: True |-- (500, 470), data: False |-- (500, 28), data: (500, 58) @ (58, 28) |-- (250, 222), data: True |-- (250, 220), 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 2026-01-09 00:10:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:10:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.417806250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.417806250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.344470230000000 Atomic positions (fractional): 1 Na 0.60167398296712 0.89832601703288 0.09977390176623 22.990 2 Na 0.69269246227132 0.19269246227132 0.82328403624643 22.990 3 Na 0.80730753772868 0.69269246227132 0.17671596375356 22.990 4 Na 0.89832601703288 0.39832601703288 0.90022609823377 22.990 5 Na 0.10167398296712 0.60167398296712 0.90022609823377 22.990 6 Na 0.19269246227132 0.30730753772868 0.17671596375356 22.990 7 Na 0.30730753772868 0.80730753772868 0.82328403624643 22.990 8 Na 0.39832601703288 0.10167398296712 0.09977390176623 22.990 9 Al 0.59210290832648 0.68874347020529 0.61112168014350 26.982 10 Al 0.68874347020529 0.40789709167352 0.38887831985650 26.982 11 Al 0.81125652979471 0.90789709167352 0.61112168014350 26.982 12 Al 0.90789709167352 0.18874347020529 0.38887831985650 26.982 13 Al 0.09210290832648 0.81125652979471 0.38887831985650 26.982 14 Al 0.18874347020529 0.09210290832648 0.61112168014350 26.982 15 Al 0.31125652979471 0.59210290832648 0.38887831985650 26.982 16 Al 0.40789709167352 0.31125652979471 0.61112168014350 26.982 17 H 0.50364706865052 0.64982616961171 0.01070232538694 1.008 18 H 0.55591688673579 0.94408311326421 0.62756053072154 1.008 19 H 0.58701902184267 0.19278789496115 0.32511967455506 1.008 20 H 0.64982616961171 0.49635293134948 0.98929767461306 1.008 21 H 0.69278789496115 0.08701902184267 0.32511967455506 1.008 22 H 0.80721210503885 0.58701902184267 0.67488032544495 1.008 23 H 0.85017383038829 0.99635293134948 0.01070232538694 1.008 24 H 0.91298097815733 0.69278789496115 0.67488032544495 1.008 25 H 0.94408311326421 0.44408311326421 0.37243946927846 1.008 26 H 0.99635293134948 0.14982616961171 0.98929767461306 1.008 27 H 0.00364706865052 0.85017383038829 0.98929767461306 1.008 28 H 0.05591688673579 0.55591688673579 0.37243946927846 1.008 29 H 0.08701902184267 0.30721210503885 0.67488032544495 1.008 30 H 0.14982616961171 0.00364706865052 0.01070232538694 1.008 31 H 0.19278789496115 0.41298097815733 0.67488032544495 1.008 32 H 0.30721210503885 0.91298097815733 0.32511967455506 1.008 33 H 0.35017383038830 0.50364706865052 0.98929767461306 1.008 34 H 0.41298097815733 0.80721210503885 0.32511967455506 1.008 35 H 0.44408311326421 0.05591688673579 0.62756053072154 1.008 36 H 0.49635293134948 0.35017383038830 0.01070232538694 1.008 37 O 0.50000000000000 0.00000000000000 0.73781539471191 15.999 38 O 0.56611842023952 0.30934098777573 0.50425354719664 15.999 39 O 0.58876135354202 0.67700373545940 0.94699873112097 15.999 40 O 0.61765445039917 0.11765445039917 0.21547209944215 15.999 41 O 0.66366192957081 0.83633807042919 0.52680270221630 15.999 42 O 0.69065901222427 0.56611842023952 0.49574645280336 15.999 43 O 0.67700373545940 0.41123864645798 0.05300126887903 15.999 44 O 0.82299626454060 0.91123864645798 0.94699873112097 15.999 45 O 0.80934098777573 0.06611842023952 0.50425354719664 15.999 46 O 0.83633807042919 0.33633807042919 0.47319729778370 15.999 47 O 0.88234554960083 0.61765445039917 0.78452790055785 15.999 48 O 0.91123864645798 0.17700373545940 0.05300126887903 15.999 49 O 0.93388157976048 0.80934098777573 0.49574645280336 15.999 50 O 0.00000000000000 0.50000000000000 0.26218460528809 15.999 51 O 0.06611842023952 0.19065901222427 0.49574645280336 15.999 52 O 0.08876135354202 0.82299626454060 0.05300126887903 15.999 53 O 0.11765445039917 0.38234554960083 0.78452790055785 15.999 54 O 0.16366192957081 0.66366192957081 0.47319729778370 15.999 55 O 0.19065901222427 0.93388157976048 0.50425354719664 15.999 56 O 0.17700373545940 0.08876135354202 0.94699873112097 15.999 57 O 0.32299626454060 0.58876135354202 0.05300126887903 15.999 58 O 0.30934098777573 0.43388157976047 0.49574645280336 15.999 59 O 0.33633807042919 0.16366192957081 0.52680270221630 15.999 60 O 0.38234554960083 0.88234554960083 0.21547209944215 15.999 61 O 0.41123864645798 0.32299626454060 0.94699873112097 15.999 62 O 0.43388157976047 0.69065901222427 0.50425354719664 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.417806250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.417806250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.688940460000000 Atomic positions (fractional): 1 Na 0.60167398296712 0.89832601703288 0.04988695088311 22.990 > 1 2 Na 0.60167398296712 0.89832601703288 0.54988695088311 22.990 > 1 3 Na 0.69269246227132 0.19269246227132 0.41164201812322 22.990 > 3 4 Na 0.69269246227132 0.19269246227132 0.91164201812322 22.990 > 3 5 Na 0.80730753772868 0.69269246227132 0.08835798187678 22.990 > 5 6 Na 0.80730753772868 0.69269246227132 0.58835798187678 22.990 > 5 7 Na 0.89832601703288 0.39832601703288 0.45011304911689 22.990 > 7 8 Na 0.89832601703288 0.39832601703288 0.95011304911689 22.990 > 7 9 Na 0.10167398296712 0.60167398296712 0.45011304911689 22.990 > 9 10 Na 0.10167398296712 0.60167398296712 0.95011304911689 22.990 > 9 11 Na 0.19269246227132 0.30730753772868 0.08835798187678 22.990 > 11 12 Na 0.19269246227132 0.30730753772868 0.58835798187678 22.990 > 11 13 Na 0.30730753772868 0.80730753772868 0.41164201812322 22.990 > 13 14 Na 0.30730753772868 0.80730753772868 0.91164201812322 22.990 > 13 15 Na 0.39832601703288 0.10167398296712 0.04988695088311 22.990 > 15 16 Na 0.39832601703288 0.10167398296712 0.54988695088311 22.990 > 15 17 Al 0.59210290832648 0.68874347020529 0.30556084007175 26.982 > 17 18 Al 0.59210290832648 0.68874347020529 0.80556084007175 26.982 > 17 19 Al 0.68874347020529 0.40789709167352 0.19443915992825 26.982 > 19 20 Al 0.68874347020529 0.40789709167352 0.69443915992825 26.982 > 19 21 Al 0.81125652979471 0.90789709167352 0.30556084007175 26.982 > 21 22 Al 0.81125652979471 0.90789709167352 0.80556084007175 26.982 > 21 23 Al 0.90789709167352 0.18874347020529 0.19443915992825 26.982 > 23 24 Al 0.90789709167352 0.18874347020529 0.69443915992825 26.982 > 23 25 Al 0.09210290832648 0.81125652979471 0.19443915992825 26.982 > 25 26 Al 0.09210290832648 0.81125652979471 0.69443915992825 26.982 > 25 27 Al 0.18874347020529 0.09210290832648 0.30556084007175 26.982 > 27 28 Al 0.18874347020529 0.09210290832648 0.80556084007175 26.982 > 27 29 Al 0.31125652979471 0.59210290832648 0.19443915992825 26.982 > 29 30 Al 0.31125652979471 0.59210290832648 0.69443915992825 26.982 > 29 31 Al 0.40789709167352 0.31125652979471 0.30556084007175 26.982 > 31 32 Al 0.40789709167352 0.31125652979471 0.80556084007175 26.982 > 31 33 H 0.50364706865052 0.64982616961171 0.00535116269347 1.008 > 33 34 H 0.50364706865052 0.64982616961171 0.50535116269347 1.008 > 33 35 H 0.55591688673579 0.94408311326421 0.31378026536077 1.008 > 35 36 H 0.55591688673579 0.94408311326421 0.81378026536077 1.008 > 35 37 H 0.58701902184267 0.19278789496115 0.16255983727753 1.008 > 37 38 H 0.58701902184267 0.19278789496115 0.66255983727753 1.008 > 37 39 H 0.64982616961171 0.49635293134948 0.49464883730653 1.008 > 39 40 H 0.64982616961171 0.49635293134948 0.99464883730653 1.008 > 39 41 H 0.69278789496115 0.08701902184267 0.16255983727753 1.008 > 41 42 H 0.69278789496115 0.08701902184267 0.66255983727753 1.008 > 41 43 H 0.80721210503885 0.58701902184267 0.33744016272247 1.008 > 43 44 H 0.80721210503885 0.58701902184267 0.83744016272247 1.008 > 43 45 H 0.85017383038829 0.99635293134948 0.00535116269347 1.008 > 45 46 H 0.85017383038829 0.99635293134948 0.50535116269347 1.008 > 45 47 H 0.91298097815733 0.69278789496115 0.33744016272247 1.008 > 47 48 H 0.91298097815733 0.69278789496115 0.83744016272247 1.008 > 47 49 H 0.94408311326421 0.44408311326421 0.18621973463923 1.008 > 49 50 H 0.94408311326421 0.44408311326421 0.68621973463923 1.008 > 49 51 H 0.99635293134948 0.14982616961171 0.49464883730653 1.008 > 51 52 H 0.99635293134948 0.14982616961171 0.99464883730653 1.008 > 51 53 H 0.00364706865052 0.85017383038829 0.49464883730653 1.008 > 53 54 H 0.00364706865052 0.85017383038829 0.99464883730653 1.008 > 53 55 H 0.05591688673579 0.55591688673579 0.18621973463923 1.008 > 55 56 H 0.05591688673579 0.55591688673579 0.68621973463923 1.008 > 55 57 H 0.08701902184267 0.30721210503885 0.33744016272247 1.008 > 57 58 H 0.08701902184267 0.30721210503885 0.83744016272247 1.008 > 57 59 H 0.14982616961171 0.00364706865052 0.00535116269347 1.008 > 59 60 H 0.14982616961171 0.00364706865052 0.50535116269347 1.008 > 59 61 H 0.19278789496115 0.41298097815733 0.33744016272247 1.008 > 61 62 H 0.19278789496115 0.41298097815733 0.83744016272247 1.008 > 61 63 H 0.30721210503885 0.91298097815733 0.16255983727753 1.008 > 63 64 H 0.30721210503885 0.91298097815733 0.66255983727753 1.008 > 63 65 H 0.35017383038830 0.50364706865052 0.49464883730653 1.008 > 65 66 H 0.35017383038830 0.50364706865052 0.99464883730653 1.008 > 65 67 H 0.41298097815733 0.80721210503885 0.16255983727753 1.008 > 67 68 H 0.41298097815733 0.80721210503885 0.66255983727753 1.008 > 67 69 H 0.44408311326421 0.05591688673579 0.31378026536077 1.008 > 69 70 H 0.44408311326421 0.05591688673579 0.81378026536077 1.008 > 69 71 H 0.49635293134948 0.35017383038830 0.00535116269347 1.008 > 71 72 H 0.49635293134948 0.35017383038830 0.50535116269347 1.008 > 71 73 O 0.50000000000000 0.00000000000000 0.36890769735596 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.86890769735596 15.999 > 73 75 O 0.56611842023952 0.30934098777573 0.25212677359832 15.999 > 75 76 O 0.56611842023952 0.30934098777573 0.75212677359832 15.999 > 75 77 O 0.58876135354202 0.67700373545940 0.47349936556049 15.999 > 77 78 O 0.58876135354202 0.67700373545940 0.97349936556049 15.999 > 77 79 O 0.61765445039917 0.11765445039917 0.10773604972107 15.999 > 79 80 O 0.61765445039917 0.11765445039917 0.60773604972107 15.999 > 79 81 O 0.66366192957081 0.83633807042919 0.26340135110815 15.999 > 81 82 O 0.66366192957081 0.83633807042919 0.76340135110815 15.999 > 81 83 O 0.69065901222427 0.56611842023952 0.24787322640168 15.999 > 83 84 O 0.69065901222427 0.56611842023952 0.74787322640168 15.999 > 83 85 O 0.67700373545940 0.41123864645798 0.02650063443951 15.999 > 85 86 O 0.67700373545940 0.41123864645798 0.52650063443951 15.999 > 85 87 O 0.82299626454060 0.91123864645798 0.47349936556049 15.999 > 87 88 O 0.82299626454060 0.91123864645798 0.97349936556049 15.999 > 87 89 O 0.80934098777573 0.06611842023952 0.25212677359832 15.999 > 89 90 O 0.80934098777573 0.06611842023952 0.75212677359832 15.999 > 89 91 O 0.83633807042919 0.33633807042919 0.23659864889185 15.999 > 91 92 O 0.83633807042919 0.33633807042919 0.73659864889185 15.999 > 91 93 O 0.88234554960083 0.61765445039917 0.39226395027893 15.999 > 93 94 O 0.88234554960083 0.61765445039917 0.89226395027893 15.999 > 93 95 O 0.91123864645798 0.17700373545940 0.02650063443951 15.999 > 95 96 O 0.91123864645798 0.17700373545940 0.52650063443951 15.999 > 95 97 O 0.93388157976048 0.80934098777573 0.24787322640168 15.999 > 97 98 O 0.93388157976048 0.80934098777573 0.74787322640168 15.999 > 97 99 O 0.00000000000000 0.50000000000000 0.13109230264404 15.999 > 99 100 O 0.00000000000000 0.50000000000000 0.63109230264404 15.999 > 99 101 O 0.06611842023952 0.19065901222427 0.24787322640168 15.999 > 101 102 O 0.06611842023952 0.19065901222427 0.74787322640168 15.999 > 101 103 O 0.08876135354202 0.82299626454060 0.02650063443951 15.999 > 103 104 O 0.08876135354202 0.82299626454060 0.52650063443951 15.999 > 103 105 O 0.11765445039917 0.38234554960083 0.39226395027893 15.999 > 105 106 O 0.11765445039917 0.38234554960083 0.89226395027893 15.999 > 105 107 O 0.16366192957081 0.66366192957081 0.23659864889185 15.999 > 107 108 O 0.16366192957081 0.66366192957081 0.73659864889185 15.999 > 107 109 O 0.19065901222427 0.93388157976048 0.25212677359832 15.999 > 109 110 O 0.19065901222427 0.93388157976048 0.75212677359832 15.999 > 109 111 O 0.17700373545940 0.08876135354202 0.47349936556049 15.999 > 111 112 O 0.17700373545940 0.08876135354202 0.97349936556049 15.999 > 111 113 O 0.32299626454060 0.58876135354202 0.02650063443951 15.999 > 113 114 O 0.32299626454060 0.58876135354202 0.52650063443951 15.999 > 113 115 O 0.30934098777573 0.43388157976047 0.24787322640168 15.999 > 115 116 O 0.30934098777573 0.43388157976047 0.74787322640168 15.999 > 115 117 O 0.33633807042919 0.16366192957081 0.26340135110815 15.999 > 117 118 O 0.33633807042919 0.16366192957081 0.76340135110815 15.999 > 117 119 O 0.38234554960083 0.88234554960083 0.10773604972107 15.999 > 119 120 O 0.38234554960083 0.88234554960083 0.60773604972107 15.999 > 119 121 O 0.41123864645798 0.32299626454060 0.47349936556049 15.999 > 121 122 O 0.41123864645798 0.32299626454060 0.97349936556049 15.999 > 121 123 O 0.43388157976047 0.69065901222427 0.25212677359832 15.999 > 123 124 O 0.43388157976047 0.69065901222427 0.75212677359832 15.999 > 123 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6016281 0.0000000 0.0000000 0.0000000 2.6016281 0.0000000 0.0000000 0.0000000 2.4933530 -------------------------- Born effective charges -------------------------- 1 Na 1.0768365 0.0553935 -0.0093078 0.0553935 1.0768365 0.0093078 -0.0358484 0.0358484 1.1546826 2 Na 1.0855525 -0.0687947 0.0122503 -0.0687947 1.0855525 0.0122503 -0.0026564 -0.0026564 1.1721783 3 Na 1.0855525 0.0687947 0.0122503 0.0687947 1.0855525 -0.0122503 -0.0026564 0.0026564 1.1721783 4 Na 1.0768365 -0.0553935 -0.0093078 -0.0553935 1.0768365 -0.0093078 -0.0358484 -0.0358484 1.1546826 5 Na 1.0768365 -0.0553935 0.0093078 -0.0553935 1.0768365 0.0093078 0.0358484 0.0358484 1.1546826 6 Na 1.0855525 0.0687947 -0.0122503 0.0687947 1.0855525 0.0122503 0.0026564 -0.0026564 1.1721783 7 Na 1.0855525 -0.0687947 -0.0122503 -0.0687947 1.0855525 -0.0122503 0.0026564 0.0026564 1.1721783 8 Na 1.0768365 0.0553935 0.0093078 0.0553935 1.0768365 -0.0093078 0.0358484 -0.0358484 1.1546826 9 Al 2.6107892 0.0179280 -0.0328204 0.0263576 2.4694956 -0.0921584 0.0774366 0.0385250 2.3066232 10 Al 2.4694956 -0.0263576 0.0921584 -0.0179280 2.6107892 -0.0328204 -0.0385250 0.0774366 2.3066232 11 Al 2.4694956 0.0263576 0.0921584 0.0179280 2.6107892 0.0328204 -0.0385250 -0.0774366 2.3066232 12 Al 2.6107892 -0.0179280 -0.0328204 -0.0263576 2.4694956 0.0921584 0.0774366 -0.0385250 2.3066232 13 Al 2.6107892 -0.0179280 0.0328204 -0.0263576 2.4694956 -0.0921584 -0.0774366 0.0385250 2.3066232 14 Al 2.4694956 0.0263576 -0.0921584 0.0179280 2.6107892 -0.0328204 0.0385250 0.0774366 2.3066232 15 Al 2.4694956 -0.0263576 -0.0921584 -0.0179280 2.6107892 0.0328204 0.0385250 -0.0774366 2.3066232 16 Al 2.6107892 0.0179280 0.0328204 0.0263576 2.4694956 0.0921584 -0.0774366 -0.0385250 2.3066232 17 H 0.7429091 0.1132634 -0.1181124 0.1518384 0.3412923 -0.0238697 -0.1601330 -0.0282876 0.4496283 18 H 0.8426593 -0.4805410 -0.3044013 -0.4805410 0.8426593 0.3044013 -0.2261360 0.2261360 0.3336797 19 H 0.3927431 -0.3021075 -0.2423338 -0.2503650 1.1301416 0.5558148 -0.1823366 0.4928829 0.6004802 20 H 0.3412923 -0.1518384 0.0238697 -0.1132634 0.7429091 -0.1181124 0.0282876 -0.1601330 0.4496283 21 H 1.1301416 -0.2503650 0.5558148 -0.3021075 0.3927431 -0.2423338 0.4928829 -0.1823366 0.6004802 22 H 1.1301416 0.2503650 0.5558148 0.3021075 0.3927431 0.2423338 0.4928829 0.1823366 0.6004802 23 H 0.3412923 0.1518384 0.0238697 0.1132634 0.7429091 0.1181124 0.0282876 0.1601330 0.4496283 24 H 0.3927431 0.3021075 -0.2423338 0.2503650 1.1301416 -0.5558148 -0.1823366 -0.4928829 0.6004802 25 H 0.8426593 0.4805410 -0.3044013 0.4805410 0.8426593 -0.3044013 -0.2261360 -0.2261360 0.3336797 26 H 0.7429091 -0.1132634 -0.1181124 -0.1518384 0.3412923 0.0238697 -0.1601330 0.0282876 0.4496283 27 H 0.7429091 -0.1132634 0.1181124 -0.1518384 0.3412923 -0.0238697 0.1601330 -0.0282876 0.4496283 28 H 0.8426593 0.4805410 0.3044013 0.4805410 0.8426593 0.3044013 0.2261360 0.2261360 0.3336797 29 H 0.3927431 0.3021075 0.2423338 0.2503650 1.1301416 0.5558148 0.1823366 0.4928829 0.6004802 30 H 0.3412923 0.1518384 -0.0238697 0.1132634 0.7429091 -0.1181124 -0.0282876 -0.1601330 0.4496283 31 H 1.1301416 0.2503650 -0.5558148 0.3021075 0.3927431 -0.2423338 -0.4928829 -0.1823366 0.6004802 32 H 1.1301416 -0.2503650 -0.5558148 -0.3021075 0.3927431 0.2423338 -0.4928829 0.1823366 0.6004802 33 H 0.3412923 -0.1518384 -0.0238697 -0.1132634 0.7429091 0.1181124 -0.0282876 0.1601330 0.4496283 34 H 0.3927431 -0.3021075 0.2423338 -0.2503650 1.1301416 -0.5558148 0.1823366 -0.4928829 0.6004802 35 H 0.8426593 -0.4805410 0.3044013 -0.4805410 0.8426593 -0.3044013 0.2261360 -0.2261360 0.3336797 36 H 0.7429091 0.1132634 0.1181124 0.1518384 0.3412923 0.0238697 0.1601330 0.0282876 0.4496283 37 O -1.5451790 0.5169611 0.0000000 0.5169611 -1.5451790 0.0000000 -0.0000000 0.0000000 -0.9631366 38 O -2.0586239 -0.0842431 0.3930208 -0.1542055 -1.7396249 -0.1836065 0.3927593 -0.1041349 -1.5123100 39 O -1.3059491 0.0165310 0.1466308 -0.0275966 -1.3140490 0.1413455 0.0890518 0.1129545 -1.6748689 40 O -1.5029484 0.3227039 -0.1787089 0.3227039 -1.5029484 -0.1787089 -0.1645393 -0.1645393 -1.2362666 41 O -1.9986342 -0.2052095 0.0185873 -0.2052095 -1.9986342 -0.0185873 0.0739603 -0.0739603 -1.2818115 42 O -1.7396249 0.1542055 -0.1836065 0.0842431 -2.0586239 -0.3930208 -0.1041349 -0.3927593 -1.5123100 43 O -1.3140490 0.0275966 -0.1413455 -0.0165310 -1.3059491 0.1466308 -0.1129545 0.0890518 -1.6748689 44 O -1.3140490 -0.0275966 -0.1413455 0.0165310 -1.3059491 -0.1466308 -0.1129545 -0.0890518 -1.6748689 45 O -1.7396249 -0.1542055 -0.1836065 -0.0842431 -2.0586239 0.3930208 -0.1041349 0.3927593 -1.5123100 46 O -1.9986342 0.2052095 0.0185873 0.2052095 -1.9986342 0.0185873 0.0739603 0.0739603 -1.2818115 47 O -1.5029484 -0.3227039 -0.1787089 -0.3227039 -1.5029484 0.1787089 -0.1645393 0.1645393 -1.2362666 48 O -1.3059491 -0.0165310 0.1466308 0.0275966 -1.3140490 -0.1413455 0.0890518 -0.1129545 -1.6748689 49 O -2.0586239 0.0842431 0.3930208 0.1542055 -1.7396249 0.1836065 0.3927593 0.1041349 -1.5123100 50 O -1.5451790 -0.5169611 0.0000000 -0.5169611 -1.5451790 0.0000000 -0.0000000 0.0000000 -0.9631366 51 O -2.0586239 0.0842431 -0.3930208 0.1542055 -1.7396249 -0.1836065 -0.3927593 -0.1041349 -1.5123100 52 O -1.3059491 -0.0165310 -0.1466308 0.0275966 -1.3140490 0.1413455 -0.0890518 0.1129545 -1.6748689 53 O -1.5029484 -0.3227039 0.1787089 -0.3227039 -1.5029484 -0.1787089 0.1645393 -0.1645393 -1.2362666 54 O -1.9986342 0.2052095 -0.0185873 0.2052095 -1.9986342 -0.0185873 -0.0739603 -0.0739603 -1.2818115 55 O -1.7396249 -0.1542055 0.1836065 -0.0842431 -2.0586239 -0.3930208 0.1041349 -0.3927593 -1.5123100 56 O -1.3140490 -0.0275966 0.1413455 0.0165310 -1.3059491 0.1466308 0.1129545 0.0890518 -1.6748689 57 O -1.3140490 0.0275966 0.1413455 -0.0165310 -1.3059491 -0.1466308 0.1129545 -0.0890518 -1.6748689 58 O -1.7396249 0.1542055 0.1836065 0.0842431 -2.0586239 0.3930208 0.1041349 0.3927593 -1.5123100 59 O -1.9986342 -0.2052095 -0.0185873 -0.2052095 -1.9986342 0.0185873 -0.0739603 0.0739603 -1.2818115 60 O -1.5029484 0.3227039 0.1787089 0.3227039 -1.5029484 0.1787089 0.1645393 0.1645393 -1.2362666 61 O -1.3059491 0.0165310 -0.1466308 -0.0275966 -1.3140490 -0.1413455 -0.0890518 -0.1129545 -1.6748689 62 O -2.0586239 -0.0842431 -0.3930208 -0.1542055 -1.7396249 0.1836065 -0.3927593 0.1041349 -1.5123100 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 75, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:11:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:11:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.417806250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.417806250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.344470230000000 Atomic positions (fractional): 1 Na 0.60167398296712 0.89832601703288 0.09977390176623 22.990 2 Na 0.69269246227132 0.19269246227132 0.82328403624643 22.990 3 Na 0.80730753772868 0.69269246227132 0.17671596375356 22.990 4 Na 0.89832601703288 0.39832601703288 0.90022609823377 22.990 5 Na 0.10167398296712 0.60167398296712 0.90022609823377 22.990 6 Na 0.19269246227132 0.30730753772868 0.17671596375356 22.990 7 Na 0.30730753772868 0.80730753772868 0.82328403624643 22.990 8 Na 0.39832601703288 0.10167398296712 0.09977390176623 22.990 9 Al 0.59210290832648 0.68874347020529 0.61112168014350 26.982 10 Al 0.68874347020529 0.40789709167352 0.38887831985650 26.982 11 Al 0.81125652979471 0.90789709167352 0.61112168014350 26.982 12 Al 0.90789709167352 0.18874347020529 0.38887831985650 26.982 13 Al 0.09210290832648 0.81125652979471 0.38887831985650 26.982 14 Al 0.18874347020529 0.09210290832648 0.61112168014350 26.982 15 Al 0.31125652979471 0.59210290832648 0.38887831985650 26.982 16 Al 0.40789709167352 0.31125652979471 0.61112168014350 26.982 17 H 0.50364706865052 0.64982616961171 0.01070232538694 1.008 18 H 0.55591688673579 0.94408311326421 0.62756053072154 1.008 19 H 0.58701902184267 0.19278789496115 0.32511967455506 1.008 20 H 0.64982616961171 0.49635293134948 0.98929767461306 1.008 21 H 0.69278789496115 0.08701902184267 0.32511967455506 1.008 22 H 0.80721210503885 0.58701902184267 0.67488032544495 1.008 23 H 0.85017383038829 0.99635293134948 0.01070232538694 1.008 24 H 0.91298097815733 0.69278789496115 0.67488032544495 1.008 25 H 0.94408311326421 0.44408311326421 0.37243946927846 1.008 26 H 0.99635293134948 0.14982616961171 0.98929767461306 1.008 27 H 0.00364706865052 0.85017383038829 0.98929767461306 1.008 28 H 0.05591688673579 0.55591688673579 0.37243946927846 1.008 29 H 0.08701902184267 0.30721210503885 0.67488032544495 1.008 30 H 0.14982616961171 0.00364706865052 0.01070232538694 1.008 31 H 0.19278789496115 0.41298097815733 0.67488032544495 1.008 32 H 0.30721210503885 0.91298097815733 0.32511967455506 1.008 33 H 0.35017383038830 0.50364706865052 0.98929767461306 1.008 34 H 0.41298097815733 0.80721210503885 0.32511967455506 1.008 35 H 0.44408311326421 0.05591688673579 0.62756053072154 1.008 36 H 0.49635293134948 0.35017383038830 0.01070232538694 1.008 37 O 0.50000000000000 0.00000000000000 0.73781539471191 15.999 38 O 0.56611842023952 0.30934098777573 0.50425354719664 15.999 39 O 0.58876135354202 0.67700373545940 0.94699873112097 15.999 40 O 0.61765445039917 0.11765445039917 0.21547209944215 15.999 41 O 0.66366192957081 0.83633807042919 0.52680270221630 15.999 42 O 0.69065901222427 0.56611842023952 0.49574645280336 15.999 43 O 0.67700373545940 0.41123864645798 0.05300126887903 15.999 44 O 0.82299626454060 0.91123864645798 0.94699873112097 15.999 45 O 0.80934098777573 0.06611842023952 0.50425354719664 15.999 46 O 0.83633807042919 0.33633807042919 0.47319729778370 15.999 47 O 0.88234554960083 0.61765445039917 0.78452790055785 15.999 48 O 0.91123864645798 0.17700373545940 0.05300126887903 15.999 49 O 0.93388157976048 0.80934098777573 0.49574645280336 15.999 50 O 0.00000000000000 0.50000000000000 0.26218460528809 15.999 51 O 0.06611842023952 0.19065901222427 0.49574645280336 15.999 52 O 0.08876135354202 0.82299626454060 0.05300126887903 15.999 53 O 0.11765445039917 0.38234554960083 0.78452790055785 15.999 54 O 0.16366192957081 0.66366192957081 0.47319729778370 15.999 55 O 0.19065901222427 0.93388157976048 0.50425354719664 15.999 56 O 0.17700373545940 0.08876135354202 0.94699873112097 15.999 57 O 0.32299626454060 0.58876135354202 0.05300126887903 15.999 58 O 0.30934098777573 0.43388157976047 0.49574645280336 15.999 59 O 0.33633807042919 0.16366192957081 0.52680270221630 15.999 60 O 0.38234554960083 0.88234554960083 0.21547209944215 15.999 61 O 0.41123864645798 0.32299626454060 0.94699873112097 15.999 62 O 0.43388157976047 0.69065901222427 0.50425354719664 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.417806250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.417806250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.688940460000000 Atomic positions (fractional): 1 Na 0.60167398296712 0.89832601703288 0.04988695088311 22.990 > 1 2 Na 0.60167398296712 0.89832601703288 0.54988695088311 22.990 > 1 3 Na 0.69269246227132 0.19269246227132 0.41164201812322 22.990 > 3 4 Na 0.69269246227132 0.19269246227132 0.91164201812322 22.990 > 3 5 Na 0.80730753772868 0.69269246227132 0.08835798187678 22.990 > 5 6 Na 0.80730753772868 0.69269246227132 0.58835798187678 22.990 > 5 7 Na 0.89832601703288 0.39832601703288 0.45011304911689 22.990 > 7 8 Na 0.89832601703288 0.39832601703288 0.95011304911689 22.990 > 7 9 Na 0.10167398296712 0.60167398296712 0.45011304911689 22.990 > 9 10 Na 0.10167398296712 0.60167398296712 0.95011304911689 22.990 > 9 11 Na 0.19269246227132 0.30730753772868 0.08835798187678 22.990 > 11 12 Na 0.19269246227132 0.30730753772868 0.58835798187678 22.990 > 11 13 Na 0.30730753772868 0.80730753772868 0.41164201812322 22.990 > 13 14 Na 0.30730753772868 0.80730753772868 0.91164201812322 22.990 > 13 15 Na 0.39832601703288 0.10167398296712 0.04988695088311 22.990 > 15 16 Na 0.39832601703288 0.10167398296712 0.54988695088311 22.990 > 15 17 Al 0.59210290832648 0.68874347020529 0.30556084007175 26.982 > 17 18 Al 0.59210290832648 0.68874347020529 0.80556084007175 26.982 > 17 19 Al 0.68874347020529 0.40789709167352 0.19443915992825 26.982 > 19 20 Al 0.68874347020529 0.40789709167352 0.69443915992825 26.982 > 19 21 Al 0.81125652979471 0.90789709167352 0.30556084007175 26.982 > 21 22 Al 0.81125652979471 0.90789709167352 0.80556084007175 26.982 > 21 23 Al 0.90789709167352 0.18874347020529 0.19443915992825 26.982 > 23 24 Al 0.90789709167352 0.18874347020529 0.69443915992825 26.982 > 23 25 Al 0.09210290832648 0.81125652979471 0.19443915992825 26.982 > 25 26 Al 0.09210290832648 0.81125652979471 0.69443915992825 26.982 > 25 27 Al 0.18874347020529 0.09210290832648 0.30556084007175 26.982 > 27 28 Al 0.18874347020529 0.09210290832648 0.80556084007175 26.982 > 27 29 Al 0.31125652979471 0.59210290832648 0.19443915992825 26.982 > 29 30 Al 0.31125652979471 0.59210290832648 0.69443915992825 26.982 > 29 31 Al 0.40789709167352 0.31125652979471 0.30556084007175 26.982 > 31 32 Al 0.40789709167352 0.31125652979471 0.80556084007175 26.982 > 31 33 H 0.50364706865052 0.64982616961171 0.00535116269347 1.008 > 33 34 H 0.50364706865052 0.64982616961171 0.50535116269347 1.008 > 33 35 H 0.55591688673579 0.94408311326421 0.31378026536077 1.008 > 35 36 H 0.55591688673579 0.94408311326421 0.81378026536077 1.008 > 35 37 H 0.58701902184267 0.19278789496115 0.16255983727753 1.008 > 37 38 H 0.58701902184267 0.19278789496115 0.66255983727753 1.008 > 37 39 H 0.64982616961171 0.49635293134948 0.49464883730653 1.008 > 39 40 H 0.64982616961171 0.49635293134948 0.99464883730653 1.008 > 39 41 H 0.69278789496115 0.08701902184267 0.16255983727753 1.008 > 41 42 H 0.69278789496115 0.08701902184267 0.66255983727753 1.008 > 41 43 H 0.80721210503885 0.58701902184267 0.33744016272247 1.008 > 43 44 H 0.80721210503885 0.58701902184267 0.83744016272247 1.008 > 43 45 H 0.85017383038829 0.99635293134948 0.00535116269347 1.008 > 45 46 H 0.85017383038829 0.99635293134948 0.50535116269347 1.008 > 45 47 H 0.91298097815733 0.69278789496115 0.33744016272247 1.008 > 47 48 H 0.91298097815733 0.69278789496115 0.83744016272247 1.008 > 47 49 H 0.94408311326421 0.44408311326421 0.18621973463923 1.008 > 49 50 H 0.94408311326421 0.44408311326421 0.68621973463923 1.008 > 49 51 H 0.99635293134948 0.14982616961171 0.49464883730653 1.008 > 51 52 H 0.99635293134948 0.14982616961171 0.99464883730653 1.008 > 51 53 H 0.00364706865052 0.85017383038829 0.49464883730653 1.008 > 53 54 H 0.00364706865052 0.85017383038829 0.99464883730653 1.008 > 53 55 H 0.05591688673579 0.55591688673579 0.18621973463923 1.008 > 55 56 H 0.05591688673579 0.55591688673579 0.68621973463923 1.008 > 55 57 H 0.08701902184267 0.30721210503885 0.33744016272247 1.008 > 57 58 H 0.08701902184267 0.30721210503885 0.83744016272247 1.008 > 57 59 H 0.14982616961171 0.00364706865052 0.00535116269347 1.008 > 59 60 H 0.14982616961171 0.00364706865052 0.50535116269347 1.008 > 59 61 H 0.19278789496115 0.41298097815733 0.33744016272247 1.008 > 61 62 H 0.19278789496115 0.41298097815733 0.83744016272247 1.008 > 61 63 H 0.30721210503885 0.91298097815733 0.16255983727753 1.008 > 63 64 H 0.30721210503885 0.91298097815733 0.66255983727753 1.008 > 63 65 H 0.35017383038830 0.50364706865052 0.49464883730653 1.008 > 65 66 H 0.35017383038830 0.50364706865052 0.99464883730653 1.008 > 65 67 H 0.41298097815733 0.80721210503885 0.16255983727753 1.008 > 67 68 H 0.41298097815733 0.80721210503885 0.66255983727753 1.008 > 67 69 H 0.44408311326421 0.05591688673579 0.31378026536077 1.008 > 69 70 H 0.44408311326421 0.05591688673579 0.81378026536077 1.008 > 69 71 H 0.49635293134948 0.35017383038830 0.00535116269347 1.008 > 71 72 H 0.49635293134948 0.35017383038830 0.50535116269347 1.008 > 71 73 O 0.50000000000000 0.00000000000000 0.36890769735596 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.86890769735596 15.999 > 73 75 O 0.56611842023952 0.30934098777573 0.25212677359832 15.999 > 75 76 O 0.56611842023952 0.30934098777573 0.75212677359832 15.999 > 75 77 O 0.58876135354202 0.67700373545940 0.47349936556049 15.999 > 77 78 O 0.58876135354202 0.67700373545940 0.97349936556049 15.999 > 77 79 O 0.61765445039917 0.11765445039917 0.10773604972107 15.999 > 79 80 O 0.61765445039917 0.11765445039917 0.60773604972107 15.999 > 79 81 O 0.66366192957081 0.83633807042919 0.26340135110815 15.999 > 81 82 O 0.66366192957081 0.83633807042919 0.76340135110815 15.999 > 81 83 O 0.69065901222427 0.56611842023952 0.24787322640168 15.999 > 83 84 O 0.69065901222427 0.56611842023952 0.74787322640168 15.999 > 83 85 O 0.67700373545940 0.41123864645798 0.02650063443951 15.999 > 85 86 O 0.67700373545940 0.41123864645798 0.52650063443951 15.999 > 85 87 O 0.82299626454060 0.91123864645798 0.47349936556049 15.999 > 87 88 O 0.82299626454060 0.91123864645798 0.97349936556049 15.999 > 87 89 O 0.80934098777573 0.06611842023952 0.25212677359832 15.999 > 89 90 O 0.80934098777573 0.06611842023952 0.75212677359832 15.999 > 89 91 O 0.83633807042919 0.33633807042919 0.23659864889185 15.999 > 91 92 O 0.83633807042919 0.33633807042919 0.73659864889185 15.999 > 91 93 O 0.88234554960083 0.61765445039917 0.39226395027893 15.999 > 93 94 O 0.88234554960083 0.61765445039917 0.89226395027893 15.999 > 93 95 O 0.91123864645798 0.17700373545940 0.02650063443951 15.999 > 95 96 O 0.91123864645798 0.17700373545940 0.52650063443951 15.999 > 95 97 O 0.93388157976048 0.80934098777573 0.24787322640168 15.999 > 97 98 O 0.93388157976048 0.80934098777573 0.74787322640168 15.999 > 97 99 O 0.00000000000000 0.50000000000000 0.13109230264404 15.999 > 99 100 O 0.00000000000000 0.50000000000000 0.63109230264404 15.999 > 99 101 O 0.06611842023952 0.19065901222427 0.24787322640168 15.999 > 101 102 O 0.06611842023952 0.19065901222427 0.74787322640168 15.999 > 101 103 O 0.08876135354202 0.82299626454060 0.02650063443951 15.999 > 103 104 O 0.08876135354202 0.82299626454060 0.52650063443951 15.999 > 103 105 O 0.11765445039917 0.38234554960083 0.39226395027893 15.999 > 105 106 O 0.11765445039917 0.38234554960083 0.89226395027893 15.999 > 105 107 O 0.16366192957081 0.66366192957081 0.23659864889185 15.999 > 107 108 O 0.16366192957081 0.66366192957081 0.73659864889185 15.999 > 107 109 O 0.19065901222427 0.93388157976048 0.25212677359832 15.999 > 109 110 O 0.19065901222427 0.93388157976048 0.75212677359832 15.999 > 109 111 O 0.17700373545940 0.08876135354202 0.47349936556049 15.999 > 111 112 O 0.17700373545940 0.08876135354202 0.97349936556049 15.999 > 111 113 O 0.32299626454060 0.58876135354202 0.02650063443951 15.999 > 113 114 O 0.32299626454060 0.58876135354202 0.52650063443951 15.999 > 113 115 O 0.30934098777573 0.43388157976047 0.24787322640168 15.999 > 115 116 O 0.30934098777573 0.43388157976047 0.74787322640168 15.999 > 115 117 O 0.33633807042919 0.16366192957081 0.26340135110815 15.999 > 117 118 O 0.33633807042919 0.16366192957081 0.76340135110815 15.999 > 117 119 O 0.38234554960083 0.88234554960083 0.10773604972107 15.999 > 119 120 O 0.38234554960083 0.88234554960083 0.60773604972107 15.999 > 119 121 O 0.41123864645798 0.32299626454060 0.47349936556049 15.999 > 121 122 O 0.41123864645798 0.32299626454060 0.97349936556049 15.999 > 121 123 O 0.43388157976047 0.69065901222427 0.25212677359832 15.999 > 123 124 O 0.43388157976047 0.69065901222427 0.75212677359832 15.999 > 123 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6016281 0.0000000 0.0000000 0.0000000 2.6016281 0.0000000 0.0000000 0.0000000 2.4933530 -------------------------- Born effective charges -------------------------- 1 Na 1.0768365 0.0553935 -0.0093078 0.0553935 1.0768365 0.0093078 -0.0358484 0.0358484 1.1546826 2 Na 1.0855525 -0.0687947 0.0122503 -0.0687947 1.0855525 0.0122503 -0.0026564 -0.0026564 1.1721783 3 Na 1.0855525 0.0687947 0.0122503 0.0687947 1.0855525 -0.0122503 -0.0026564 0.0026564 1.1721783 4 Na 1.0768365 -0.0553935 -0.0093078 -0.0553935 1.0768365 -0.0093078 -0.0358484 -0.0358484 1.1546826 5 Na 1.0768365 -0.0553935 0.0093078 -0.0553935 1.0768365 0.0093078 0.0358484 0.0358484 1.1546826 6 Na 1.0855525 0.0687947 -0.0122503 0.0687947 1.0855525 0.0122503 0.0026564 -0.0026564 1.1721783 7 Na 1.0855525 -0.0687947 -0.0122503 -0.0687947 1.0855525 -0.0122503 0.0026564 0.0026564 1.1721783 8 Na 1.0768365 0.0553935 0.0093078 0.0553935 1.0768365 -0.0093078 0.0358484 -0.0358484 1.1546826 9 Al 2.6107892 0.0179280 -0.0328204 0.0263576 2.4694956 -0.0921584 0.0774366 0.0385250 2.3066232 10 Al 2.4694956 -0.0263576 0.0921584 -0.0179280 2.6107892 -0.0328204 -0.0385250 0.0774366 2.3066232 11 Al 2.4694956 0.0263576 0.0921584 0.0179280 2.6107892 0.0328204 -0.0385250 -0.0774366 2.3066232 12 Al 2.6107892 -0.0179280 -0.0328204 -0.0263576 2.4694956 0.0921584 0.0774366 -0.0385250 2.3066232 13 Al 2.6107892 -0.0179280 0.0328204 -0.0263576 2.4694956 -0.0921584 -0.0774366 0.0385250 2.3066232 14 Al 2.4694956 0.0263576 -0.0921584 0.0179280 2.6107892 -0.0328204 0.0385250 0.0774366 2.3066232 15 Al 2.4694956 -0.0263576 -0.0921584 -0.0179280 2.6107892 0.0328204 0.0385250 -0.0774366 2.3066232 16 Al 2.6107892 0.0179280 0.0328204 0.0263576 2.4694956 0.0921584 -0.0774366 -0.0385250 2.3066232 17 H 0.7429091 0.1132634 -0.1181124 0.1518384 0.3412923 -0.0238697 -0.1601330 -0.0282876 0.4496283 18 H 0.8426593 -0.4805410 -0.3044013 -0.4805410 0.8426593 0.3044013 -0.2261360 0.2261360 0.3336797 19 H 0.3927431 -0.3021075 -0.2423338 -0.2503650 1.1301416 0.5558148 -0.1823366 0.4928829 0.6004802 20 H 0.3412923 -0.1518384 0.0238697 -0.1132634 0.7429091 -0.1181124 0.0282876 -0.1601330 0.4496283 21 H 1.1301416 -0.2503650 0.5558148 -0.3021075 0.3927431 -0.2423338 0.4928829 -0.1823366 0.6004802 22 H 1.1301416 0.2503650 0.5558148 0.3021075 0.3927431 0.2423338 0.4928829 0.1823366 0.6004802 23 H 0.3412923 0.1518384 0.0238697 0.1132634 0.7429091 0.1181124 0.0282876 0.1601330 0.4496283 24 H 0.3927431 0.3021075 -0.2423338 0.2503650 1.1301416 -0.5558148 -0.1823366 -0.4928829 0.6004802 25 H 0.8426593 0.4805410 -0.3044013 0.4805410 0.8426593 -0.3044013 -0.2261360 -0.2261360 0.3336797 26 H 0.7429091 -0.1132634 -0.1181124 -0.1518384 0.3412923 0.0238697 -0.1601330 0.0282876 0.4496283 27 H 0.7429091 -0.1132634 0.1181124 -0.1518384 0.3412923 -0.0238697 0.1601330 -0.0282876 0.4496283 28 H 0.8426593 0.4805410 0.3044013 0.4805410 0.8426593 0.3044013 0.2261360 0.2261360 0.3336797 29 H 0.3927431 0.3021075 0.2423338 0.2503650 1.1301416 0.5558148 0.1823366 0.4928829 0.6004802 30 H 0.3412923 0.1518384 -0.0238697 0.1132634 0.7429091 -0.1181124 -0.0282876 -0.1601330 0.4496283 31 H 1.1301416 0.2503650 -0.5558148 0.3021075 0.3927431 -0.2423338 -0.4928829 -0.1823366 0.6004802 32 H 1.1301416 -0.2503650 -0.5558148 -0.3021075 0.3927431 0.2423338 -0.4928829 0.1823366 0.6004802 33 H 0.3412923 -0.1518384 -0.0238697 -0.1132634 0.7429091 0.1181124 -0.0282876 0.1601330 0.4496283 34 H 0.3927431 -0.3021075 0.2423338 -0.2503650 1.1301416 -0.5558148 0.1823366 -0.4928829 0.6004802 35 H 0.8426593 -0.4805410 0.3044013 -0.4805410 0.8426593 -0.3044013 0.2261360 -0.2261360 0.3336797 36 H 0.7429091 0.1132634 0.1181124 0.1518384 0.3412923 0.0238697 0.1601330 0.0282876 0.4496283 37 O -1.5451790 0.5169611 0.0000000 0.5169611 -1.5451790 0.0000000 -0.0000000 0.0000000 -0.9631366 38 O -2.0586239 -0.0842431 0.3930208 -0.1542055 -1.7396249 -0.1836065 0.3927593 -0.1041349 -1.5123100 39 O -1.3059491 0.0165310 0.1466308 -0.0275966 -1.3140490 0.1413455 0.0890518 0.1129545 -1.6748689 40 O -1.5029484 0.3227039 -0.1787089 0.3227039 -1.5029484 -0.1787089 -0.1645393 -0.1645393 -1.2362666 41 O -1.9986342 -0.2052095 0.0185873 -0.2052095 -1.9986342 -0.0185873 0.0739603 -0.0739603 -1.2818115 42 O -1.7396249 0.1542055 -0.1836065 0.0842431 -2.0586239 -0.3930208 -0.1041349 -0.3927593 -1.5123100 43 O -1.3140490 0.0275966 -0.1413455 -0.0165310 -1.3059491 0.1466308 -0.1129545 0.0890518 -1.6748689 44 O -1.3140490 -0.0275966 -0.1413455 0.0165310 -1.3059491 -0.1466308 -0.1129545 -0.0890518 -1.6748689 45 O -1.7396249 -0.1542055 -0.1836065 -0.0842431 -2.0586239 0.3930208 -0.1041349 0.3927593 -1.5123100 46 O -1.9986342 0.2052095 0.0185873 0.2052095 -1.9986342 0.0185873 0.0739603 0.0739603 -1.2818115 47 O -1.5029484 -0.3227039 -0.1787089 -0.3227039 -1.5029484 0.1787089 -0.1645393 0.1645393 -1.2362666 48 O -1.3059491 -0.0165310 0.1466308 0.0275966 -1.3140490 -0.1413455 0.0890518 -0.1129545 -1.6748689 49 O -2.0586239 0.0842431 0.3930208 0.1542055 -1.7396249 0.1836065 0.3927593 0.1041349 -1.5123100 50 O -1.5451790 -0.5169611 0.0000000 -0.5169611 -1.5451790 0.0000000 -0.0000000 0.0000000 -0.9631366 51 O -2.0586239 0.0842431 -0.3930208 0.1542055 -1.7396249 -0.1836065 -0.3927593 -0.1041349 -1.5123100 52 O -1.3059491 -0.0165310 -0.1466308 0.0275966 -1.3140490 0.1413455 -0.0890518 0.1129545 -1.6748689 53 O -1.5029484 -0.3227039 0.1787089 -0.3227039 -1.5029484 -0.1787089 0.1645393 -0.1645393 -1.2362666 54 O -1.9986342 0.2052095 -0.0185873 0.2052095 -1.9986342 -0.0185873 -0.0739603 -0.0739603 -1.2818115 55 O -1.7396249 -0.1542055 0.1836065 -0.0842431 -2.0586239 -0.3930208 0.1041349 -0.3927593 -1.5123100 56 O -1.3140490 -0.0275966 0.1413455 0.0165310 -1.3059491 0.1466308 0.1129545 0.0890518 -1.6748689 57 O -1.3140490 0.0275966 0.1413455 -0.0165310 -1.3059491 -0.1466308 0.1129545 -0.0890518 -1.6748689 58 O -1.7396249 0.1542055 0.1836065 0.0842431 -2.0586239 0.3930208 0.1041349 0.3927593 -1.5123100 59 O -1.9986342 -0.2052095 -0.0185873 -0.2052095 -1.9986342 0.0185873 -0.0739603 0.0739603 -1.2818115 60 O -1.5029484 0.3227039 0.1787089 0.3227039 -1.5029484 0.1787089 0.1645393 0.1645393 -1.2362666 61 O -1.3059491 0.0165310 -0.1466308 -0.0275966 -1.3140490 -0.1413455 -0.0890518 -0.1129545 -1.6748689 62 O -2.0586239 -0.0842431 -0.3930208 -0.1542055 -1.7396249 0.1836065 -0.3927593 0.1041349 -1.5123100 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (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 ... [ 5 5 9 ] 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: 0.50, Number of G-points: 301, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 2.716 ( -0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.927 ( -0.000 0.000 0.000) 0.000 2.950 ( -0.000 0.000 0.000) 0.000 3.173 ( -0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.277 ( -0.000 -0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 -0.000 0.000) 0.000 3.810 ( -0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.839 ( -0.000 -0.000 0.000) 0.000 3.848 ( -0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 -0.000 0.000) 0.000 4.149 ( -0.000 0.000 0.000) 0.000 4.158 ( -0.000 -0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 -0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.697 ( -0.000 -0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 5.015 ( -0.000 -0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.174 ( -0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.631 ( -0.000 0.000 0.000) 0.000 5.631 ( -0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 0.000 0.000) 0.000 6.046 ( 0.000 -0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.430 ( -0.000 0.000 0.000) 0.000 6.430 ( 0.000 -0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.697 ( -0.000 0.000 0.000) 0.000 6.792 ( -0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.093 ( 0.000 0.000 0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.361 ( -0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.433 ( 0.000 0.000 0.000) 0.000 7.433 ( -0.000 -0.000 0.000) 0.000 7.468 ( -0.000 -0.000 0.000) 0.000 7.673 ( -0.000 0.000 0.000) 0.000 7.856 ( -0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.117 ( 0.000 0.000 0.000) 0.000 8.138 ( -0.000 -0.000 0.000) 0.000 8.138 ( 0.000 -0.000 0.000) 0.000 8.364 ( -0.000 0.000 0.000) 0.000 8.364 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 0.000) 0.000 8.696 ( 0.000 0.000 0.000) 0.000 8.915 ( 0.000 0.000 0.000) 0.000 9.309 ( 0.000 0.000 0.000) 0.000 9.486 ( -0.000 0.000 0.000) 0.000 9.486 ( 0.000 0.000 0.000) 0.000 10.011 ( -0.000 0.000 0.000) 0.000 10.011 ( 0.000 0.000 0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 10.469 ( 0.000 0.000 0.000) 0.000 10.723 ( -0.000 0.000 0.000) 0.000 10.925 ( -0.000 -0.000 0.000) 0.000 10.925 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 0.000) 0.000 11.313 ( 0.000 0.000 0.000) 0.000 12.000 ( 0.000 0.000 0.000) 0.000 12.067 ( -0.000 0.000 0.000) 0.000 12.746 ( 0.000 0.000 0.000) 0.000 12.756 ( 0.000 0.000 0.000) 0.000 12.956 ( -0.000 0.000 0.000) 0.000 12.956 ( -0.000 0.000 0.000) 0.000 14.153 ( 0.000 -0.000 0.000) 0.000 14.635 ( 0.000 0.000 0.000) 0.000 14.635 ( -0.000 0.000 0.000) 0.000 14.704 ( 0.000 0.000 0.000) 0.000 16.003 ( 0.000 0.000 0.000) 0.000 16.076 ( -0.000 0.000 0.000) 0.000 16.076 ( 0.000 0.000 0.000) 0.000 17.691 ( -0.000 0.000 0.000) 0.000 17.691 ( 0.000 0.000 0.000) 0.000 18.180 ( -0.000 0.000 0.000) 0.000 18.303 ( 0.000 0.000 0.000) 0.000 18.708 ( -0.000 0.000 0.000) 0.000 19.137 ( 0.000 0.000 0.000) 0.000 19.384 ( 0.000 0.000 0.000) 0.000 19.384 ( 0.000 0.000 0.000) 0.000 19.460 ( -0.000 0.000 0.000) 0.000 19.579 ( -0.000 0.000 0.000) 0.000 19.579 ( -0.000 0.000 0.000) 0.000 19.725 ( 0.000 0.000 0.000) 0.000 19.734 ( 0.000 0.000 0.000) 0.000 20.018 ( 0.000 0.000 0.000) 0.000 21.598 ( 0.000 0.000 0.000) 0.000 23.085 ( 0.000 0.000 0.000) 0.000 23.085 ( -0.000 0.000 0.000) 0.000 23.900 ( 0.000 0.000 0.000) 0.000 23.900 ( 0.000 0.000 0.000) 0.000 23.921 ( -0.000 0.000 0.000) 0.000 24.115 ( 0.000 0.000 0.000) 0.000 24.115 ( 0.000 0.000 0.000) 0.000 24.228 ( 0.000 0.000 0.000) 0.000 24.228 ( 0.000 0.000 0.000) 0.000 24.523 ( 0.000 0.000 0.000) 0.000 25.350 ( 0.000 0.000 0.000) 0.000 25.369 ( 0.000 0.000 0.000) 0.000 25.415 ( -0.000 0.000 0.000) 0.000 25.669 ( 0.000 0.000 0.000) 0.000 25.769 ( 0.000 -0.000 0.000) 0.000 25.838 ( -0.000 0.000 0.000) 0.000 25.838 ( 0.000 0.000 0.000) 0.000 26.023 ( 0.000 0.000 0.000) 0.000 26.023 ( -0.000 0.000 0.000) 0.000 26.309 ( 0.000 0.000 0.000) 0.000 26.459 ( -0.000 0.000 0.000) 0.000 26.634 ( -0.000 0.000 0.000) 0.000 26.999 ( 0.000 0.000 0.000) 0.000 26.999 ( -0.000 -0.000 0.000) 0.000 27.237 ( 0.000 0.000 0.000) 0.000 27.237 ( -0.000 0.000 0.000) 0.000 27.552 ( -0.000 0.000 0.000) 0.000 27.552 ( 0.000 0.000 0.000) 0.000 28.039 ( 0.000 0.000 0.000) 0.000 28.239 ( -0.000 0.000 0.000) 0.000 28.239 ( 0.000 0.000 0.000) 0.000 28.604 ( 0.000 0.000 0.000) 0.000 28.610 ( -0.000 -0.000 0.000) 0.000 28.729 ( -0.000 -0.000 0.000) 0.000 29.212 ( -0.000 0.000 0.000) 0.000 29.329 ( 0.000 0.000 0.000) 0.000 30.171 ( -0.000 -0.000 0.000) 0.000 30.245 ( 0.000 0.000 0.000) 0.000 30.452 ( 0.000 0.000 0.000) 0.000 30.452 ( 0.000 0.000 0.000) 0.000 32.544 ( 0.000 0.000 0.000) 0.000 32.839 ( -0.000 0.000 0.000) 0.000 32.839 ( -0.000 0.000 0.000) 0.000 33.181 ( 0.000 0.000 0.000) 0.000 46.911 ( 0.000 0.000 0.000) 0.000 46.965 ( 0.000 0.000 0.000) 0.000 49.822 ( -0.000 -0.000 0.000) 0.000 49.822 ( -0.000 0.000 0.000) 0.000 49.909 ( 0.000 0.000 0.000) 0.000 49.924 ( 0.000 0.000 0.000) 0.000 79.519 ( -0.000 0.000 0.000) 0.000 80.217 ( 0.000 0.000 0.000) 0.000 80.217 ( 0.000 0.000 0.000) 0.000 81.692 ( -0.000 0.000 0.000) 0.000 84.242 ( 0.000 0.000 0.000) 0.000 84.242 ( -0.000 -0.000 0.000) 0.000 84.842 ( 0.000 0.000 0.000) 0.000 85.186 ( 0.000 0.000 0.000) 0.000 90.195 ( -0.000 -0.000 0.000) 0.000 90.216 ( 0.000 0.000 0.000) 0.000 90.216 ( 0.000 0.000 0.000) 0.000 90.244 ( 0.000 -0.000 0.000) 0.000 101.329 ( 0.000 -0.000 0.000) 0.000 101.345 ( -0.000 0.000 0.000) 0.000 102.705 ( -0.000 0.000 0.000) 0.000 102.705 ( 0.000 0.000 0.000) 0.000 103.007 ( 0.000 0.000 0.000) 0.000 103.007 ( 0.000 0.000 0.000) 0.000 103.452 ( 0.000 0.000 0.000) 0.000 103.702 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 36.460 0.000 0.000) 36.460 0.803 ( 38.840 0.000 0.000) 38.840 1.310 ( 62.235 0.000 0.000) 62.235 1.686 ( 6.806 0.000 0.000) 6.806 1.923 ( -3.961 0.000 0.000) 3.961 2.545 ( -20.429 0.000 0.000) 20.429 2.637 ( -14.552 0.000 0.000) 14.552 2.794 ( 2.395 0.000 0.000) 2.395 2.870 ( -6.854 0.000 0.000) 6.854 3.089 ( 4.340 0.000 0.000) 4.340 3.130 ( -3.867 0.000 0.000) 3.867 3.207 ( 4.215 0.000 0.000) 4.215 3.283 ( -3.661 0.000 0.000) 3.661 3.342 ( 1.920 0.000 0.000) 1.920 3.658 ( -10.394 0.000 0.000) 10.394 3.719 ( 9.429 0.000 0.000) 9.429 3.852 ( 4.964 0.000 0.000) 4.964 3.954 ( 1.931 0.000 0.000) 1.931 4.036 ( 10.587 0.000 0.000) 10.587 4.065 ( 1.842 0.000 0.000) 1.842 4.159 ( -0.753 0.000 0.000) 0.753 4.203 ( 4.538 0.000 0.000) 4.538 4.228 ( 5.379 0.000 0.000) 5.379 4.432 ( -2.393 0.000 0.000) 2.393 4.450 ( -1.814 0.000 0.000) 1.814 4.482 ( -1.156 0.000 0.000) 1.156 4.657 ( -9.477 0.000 0.000) 9.477 4.701 ( -0.421 0.000 0.000) 0.421 4.757 ( -3.597 0.000 0.000) 3.597 4.849 ( -4.527 0.000 0.000) 4.527 4.919 ( 2.179 0.000 0.000) 2.179 4.920 ( -5.326 0.000 0.000) 5.326 4.979 ( 1.157 0.000 0.000) 1.157 5.010 ( -2.625 0.000 0.000) 2.625 5.135 ( -0.514 0.000 0.000) 0.514 5.152 ( -6.802 0.000 0.000) 6.802 5.216 ( -7.262 0.000 0.000) 7.262 5.330 ( -0.088 0.000 0.000) 0.088 5.446 ( 2.228 0.000 0.000) 2.228 5.505 ( 2.701 0.000 0.000) 2.701 5.610 ( -1.809 0.000 0.000) 1.809 5.653 ( 2.907 0.000 0.000) 2.907 5.861 ( -1.608 0.000 0.000) 1.608 5.951 ( -2.153 0.000 0.000) 2.153 5.952 ( 5.023 0.000 0.000) 5.023 6.192 ( 11.481 0.000 0.000) 11.481 6.257 ( -4.771 0.000 0.000) 4.771 6.351 ( 6.227 0.000 0.000) 6.227 6.385 ( -2.868 0.000 0.000) 2.868 6.541 ( 3.543 0.000 0.000) 3.543 6.650 ( -4.916 0.000 0.000) 4.916 6.777 ( -2.987 0.000 0.000) 2.987 6.975 ( -3.657 0.000 0.000) 3.657 7.042 ( -2.489 0.000 0.000) 2.489 7.116 ( 0.720 0.000 0.000) 0.720 7.167 ( -9.992 0.000 0.000) 9.992 7.238 ( 4.080 0.000 0.000) 4.080 7.333 ( -0.595 0.000 0.000) 0.595 7.384 ( -1.547 0.000 0.000) 1.547 7.385 ( -0.952 0.000 0.000) 0.952 7.515 ( 3.995 0.000 0.000) 3.995 7.561 ( 3.247 0.000 0.000) 3.247 7.669 ( -0.337 0.000 0.000) 0.337 7.807 ( -7.250 0.000 0.000) 7.250 7.855 ( -4.504 0.000 0.000) 4.504 7.920 ( 3.511 0.000 0.000) 3.511 7.950 ( -5.457 0.000 0.000) 5.457 8.174 ( 4.587 0.000 0.000) 4.587 8.297 ( 3.319 0.000 0.000) 3.319 8.306 ( -3.838 0.000 0.000) 3.838 8.451 ( 3.662 0.000 0.000) 3.662 8.504 ( 13.246 0.000 0.000) 13.246 8.541 ( 0.165 0.000 0.000) 0.165 8.713 ( 5.382 0.000 0.000) 5.382 9.000 ( 7.842 0.000 0.000) 7.842 9.275 ( -3.645 0.000 0.000) 3.645 9.525 ( 2.882 0.000 0.000) 2.882 9.606 ( -3.234 0.000 0.000) 3.234 9.955 ( -5.081 0.000 0.000) 5.081 10.007 ( -7.042 0.000 0.000) 7.042 10.135 ( -4.357 0.000 0.000) 4.357 10.456 ( -4.639 0.000 0.000) 4.639 10.661 ( -1.490 0.000 0.000) 1.490 10.982 ( 4.643 0.000 0.000) 4.643 11.024 ( -7.474 0.000 0.000) 7.474 11.078 ( 5.601 0.000 0.000) 5.601 11.409 ( 3.654 0.000 0.000) 3.654 11.750 ( -2.676 0.000 0.000) 2.676 11.983 ( 1.666 0.000 0.000) 1.666 12.143 ( 6.829 0.000 0.000) 6.829 12.677 ( -6.689 0.000 0.000) 6.689 12.696 ( -5.497 0.000 0.000) 5.497 12.938 ( -1.177 0.000 0.000) 1.177 12.980 ( 1.591 0.000 0.000) 1.591 14.134 ( 1.196 0.000 0.000) 1.196 14.566 ( -8.652 0.000 0.000) 8.652 14.837 ( 16.179 0.000 0.000) 16.179 14.905 ( 8.027 0.000 0.000) 8.027 15.721 ( -12.922 0.000 0.000) 12.922 16.247 ( -16.940 0.000 0.000) 16.940 16.442 ( 21.944 0.000 0.000) 21.944 17.654 ( -17.816 0.000 0.000) 17.816 17.743 ( 5.309 0.000 0.000) 5.309 18.244 ( -6.026 0.000 0.000) 6.026 18.432 ( 17.254 0.000 0.000) 17.254 18.836 ( 12.353 0.000 0.000) 12.353 19.079 ( -5.514 0.000 0.000) 5.514 19.406 ( 0.999 0.000 0.000) 0.999 19.442 ( -1.480 0.000 0.000) 1.480 19.449 ( 0.256 0.000 0.000) 0.256 19.582 ( 0.138 0.000 0.000) 0.138 19.618 ( -0.834 0.000 0.000) 0.834 19.720 ( -1.182 0.000 0.000) 1.182 19.723 ( -0.338 0.000 0.000) 0.338 20.109 ( 9.745 0.000 0.000) 9.745 21.372 ( -21.402 0.000 0.000) 21.402 23.183 ( 9.146 0.000 0.000) 9.146 23.284 ( 4.452 0.000 0.000) 4.452 23.822 ( -8.464 0.000 0.000) 8.464 23.844 ( -7.426 0.000 0.000) 7.426 23.936 ( 1.372 0.000 0.000) 1.372 24.050 ( -3.655 0.000 0.000) 3.655 24.168 ( 0.277 0.000 0.000) 0.277 24.218 ( -0.941 0.000 0.000) 0.941 24.589 ( 4.020 0.000 0.000) 4.020 24.627 ( -2.304 0.000 0.000) 2.304 25.381 ( 3.679 0.000 0.000) 3.679 25.447 ( 6.697 0.000 0.000) 6.697 25.477 ( 6.370 0.000 0.000) 6.370 25.679 ( 1.109 0.000 0.000) 1.109 25.740 ( -2.948 0.000 0.000) 2.948 25.809 ( -3.002 0.000 0.000) 3.002 25.817 ( -1.991 0.000 0.000) 1.991 25.969 ( -5.301 0.000 0.000) 5.301 26.408 ( 8.974 0.000 0.000) 8.974 26.471 ( 1.497 0.000 0.000) 1.497 26.613 ( -2.071 0.000 0.000) 2.071 26.856 ( -2.234 0.000 0.000) 2.234 27.034 ( 3.285 0.000 0.000) 3.285 27.218 ( -0.817 0.000 0.000) 0.817 27.273 ( 3.556 0.000 0.000) 3.556 27.337 ( -0.481 0.000 0.000) 0.481 27.531 ( -1.827 0.000 0.000) 1.827 27.711 ( -5.638 0.000 0.000) 5.638 28.093 ( 4.439 0.000 0.000) 4.439 28.238 ( -0.148 0.000 0.000) 0.148 28.597 ( -0.586 0.000 0.000) 0.586 28.636 ( 2.532 0.000 0.000) 2.532 28.698 ( -2.976 0.000 0.000) 2.976 28.808 ( -1.639 0.000 0.000) 1.639 29.232 ( 1.881 0.000 0.000) 1.881 29.326 ( -0.338 0.000 0.000) 0.338 30.172 ( 0.278 0.000 0.000) 0.278 30.244 ( -0.347 0.000 0.000) 0.347 30.446 ( -0.629 0.000 0.000) 0.629 30.455 ( -2.032 0.000 0.000) 2.032 32.581 ( 3.613 0.000 0.000) 3.613 32.818 ( -2.204 0.000 0.000) 2.204 33.105 ( 0.660 0.000 0.000) 0.660 33.171 ( -0.932 0.000 0.000) 0.932 46.916 ( 0.552 0.000 0.000) 0.552 46.960 ( -0.501 0.000 0.000) 0.501 49.826 ( 0.439 0.000 0.000) 0.439 49.870 ( -0.660 0.000 0.000) 0.660 49.911 ( 0.225 0.000 0.000) 0.225 49.924 ( -0.018 0.000 0.000) 0.018 79.589 ( 7.039 0.000 0.000) 7.039 80.157 ( -6.215 0.000 0.000) 6.215 81.191 ( 3.092 0.000 0.000) 3.092 81.608 ( -7.874 0.000 0.000) 7.874 84.283 ( 3.704 0.000 0.000) 3.704 84.461 ( -1.313 0.000 0.000) 1.313 84.880 ( 3.847 0.000 0.000) 3.847 85.159 ( -2.732 0.000 0.000) 2.732 90.197 ( 0.255 0.000 0.000) 0.255 90.214 ( -0.158 0.000 0.000) 0.158 90.317 ( 7.141 0.000 0.000) 7.141 90.892 ( -6.701 0.000 0.000) 6.701 101.331 ( 0.171 0.000 0.000) 0.171 101.344 ( -0.135 0.000 0.000) 0.135 102.722 ( 1.812 0.000 0.000) 1.812 102.946 ( -4.011 0.000 0.000) 4.011 103.017 ( 0.944 0.000 0.000) 0.944 103.104 ( -1.572 0.000 0.000) 1.572 103.499 ( 4.067 0.000 0.000) 4.067 103.689 ( -1.363 0.000 0.000) 1.363 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 30.897 0.000 0.000) 30.897 1.501 ( 32.611 0.000 0.000) 32.611 1.767 ( -13.413 0.000 0.000) 13.413 1.882 ( 14.318 0.000 0.000) 14.318 2.026 ( -18.853 0.000 0.000) 18.853 2.253 ( -10.006 0.000 0.000) 10.006 2.299 ( 9.416 0.000 0.000) 9.416 2.652 ( -14.951 0.000 0.000) 14.951 2.931 ( 9.911 0.000 0.000) 9.911 3.053 ( -4.051 0.000 0.000) 4.051 3.259 ( 6.662 0.000 0.000) 6.662 3.263 ( 1.303 0.000 0.000) 1.303 3.306 ( 6.582 0.000 0.000) 6.582 3.377 ( 14.063 0.000 0.000) 14.063 3.454 ( -10.426 0.000 0.000) 10.426 3.862 ( -17.282 0.000 0.000) 17.282 3.895 ( 6.956 0.000 0.000) 6.956 3.989 ( 8.355 0.000 0.000) 8.355 4.022 ( -9.993 0.000 0.000) 9.993 4.090 ( -1.123 0.000 0.000) 1.123 4.280 ( 2.844 0.000 0.000) 2.844 4.298 ( 7.893 0.000 0.000) 7.893 4.333 ( 7.046 0.000 0.000) 7.046 4.401 ( 0.987 0.000 0.000) 0.987 4.409 ( -1.281 0.000 0.000) 1.281 4.474 ( 4.223 0.000 0.000) 4.223 4.486 ( -6.314 0.000 0.000) 6.314 4.651 ( -6.016 0.000 0.000) 6.016 4.745 ( 1.834 0.000 0.000) 1.834 4.775 ( -2.617 0.000 0.000) 2.617 4.797 ( -6.883 0.000 0.000) 6.883 4.860 ( -9.875 0.000 0.000) 9.875 4.939 ( 0.448 0.000 0.000) 0.448 4.966 ( -2.496 0.000 0.000) 2.496 5.082 ( 4.274 0.000 0.000) 4.274 5.128 ( 0.630 0.000 0.000) 0.630 5.216 ( 2.086 0.000 0.000) 2.086 5.289 ( -5.132 0.000 0.000) 5.132 5.470 ( 2.004 0.000 0.000) 2.004 5.513 ( -1.556 0.000 0.000) 1.556 5.661 ( 4.289 0.000 0.000) 4.289 5.700 ( 0.661 0.000 0.000) 0.661 5.833 ( 0.510 0.000 0.000) 0.510 5.913 ( -4.173 0.000 0.000) 4.173 6.001 ( 0.630 0.000 0.000) 0.630 6.043 ( -8.009 0.000 0.000) 8.009 6.353 ( 4.398 0.000 0.000) 4.398 6.447 ( -3.430 0.000 0.000) 3.430 6.461 ( 9.501 0.000 0.000) 9.501 6.571 ( -1.818 0.000 0.000) 1.818 6.628 ( 5.129 0.000 0.000) 5.129 6.709 ( -3.382 0.000 0.000) 3.382 6.914 ( -1.319 0.000 0.000) 1.319 6.966 ( -6.092 0.000 0.000) 6.092 7.055 ( 0.844 0.000 0.000) 0.844 7.100 ( -2.136 0.000 0.000) 2.136 7.298 ( -0.942 0.000 0.000) 0.942 7.301 ( 0.767 0.000 0.000) 0.767 7.393 ( 1.428 0.000 0.000) 1.428 7.403 ( 1.159 0.000 0.000) 1.159 7.581 ( 2.766 0.000 0.000) 2.766 7.592 ( 1.427 0.000 0.000) 1.427 7.649 ( -1.157 0.000 0.000) 1.157 7.688 ( -5.065 0.000 0.000) 5.065 7.823 ( -1.444 0.000 0.000) 1.444 7.834 ( -4.196 0.000 0.000) 4.196 8.032 ( 7.479 0.000 0.000) 7.479 8.162 ( -4.802 0.000 0.000) 4.802 8.290 ( 2.448 0.000 0.000) 2.448 8.340 ( -0.697 0.000 0.000) 0.697 8.500 ( 1.775 0.000 0.000) 1.775 8.549 ( -2.467 0.000 0.000) 2.467 8.692 ( 13.436 0.000 0.000) 13.436 8.875 ( 0.146 0.000 0.000) 0.146 9.183 ( 9.627 0.000 0.000) 9.627 9.222 ( 1.895 0.000 0.000) 1.895 9.511 ( -5.757 0.000 0.000) 5.757 9.521 ( -4.688 0.000 0.000) 4.688 9.857 ( -2.922 0.000 0.000) 2.922 9.880 ( -4.761 0.000 0.000) 4.761 10.108 ( 3.837 0.000 0.000) 3.837 10.271 ( -11.455 0.000 0.000) 11.455 10.725 ( 5.905 0.000 0.000) 5.905 10.852 ( -7.362 0.000 0.000) 7.362 11.169 ( 8.902 0.000 0.000) 8.902 11.187 ( 4.926 0.000 0.000) 4.926 11.426 ( 0.788 0.000 0.000) 0.788 11.578 ( -12.391 0.000 0.000) 12.391 12.122 ( 10.195 0.000 0.000) 10.195 12.249 ( 0.731 0.000 0.000) 0.731 12.537 ( -4.590 0.000 0.000) 4.590 12.577 ( -6.037 0.000 0.000) 6.037 12.948 ( 2.241 0.000 0.000) 2.241 12.989 ( -1.090 0.000 0.000) 1.090 14.229 ( 7.768 0.000 0.000) 7.768 14.396 ( -9.010 0.000 0.000) 9.010 15.046 ( 6.280 0.000 0.000) 6.280 15.085 ( 5.485 0.000 0.000) 5.485 15.612 ( 4.678 0.000 0.000) 4.678 15.879 ( -19.240 0.000 0.000) 19.240 16.870 ( 22.233 0.000 0.000) 22.233 17.283 ( -20.606 0.000 0.000) 20.606 17.888 ( 9.432 0.000 0.000) 9.432 18.083 ( -10.085 0.000 0.000) 10.085 18.729 ( 13.113 0.000 0.000) 13.113 18.939 ( -9.001 0.000 0.000) 9.001 19.115 ( 14.556 0.000 0.000) 14.556 19.336 ( -7.826 0.000 0.000) 7.826 19.450 ( 0.869 0.000 0.000) 0.869 19.455 ( 0.208 0.000 0.000) 0.208 19.583 ( 0.251 0.000 0.000) 0.251 19.598 ( -1.098 0.000 0.000) 1.098 19.705 ( -0.121 0.000 0.000) 0.121 19.712 ( -0.654 0.000 0.000) 0.654 20.402 ( 20.828 0.000 0.000) 20.828 20.880 ( -27.382 0.000 0.000) 27.382 23.393 ( 11.690 0.000 0.000) 11.690 23.408 ( 8.108 0.000 0.000) 8.108 23.621 ( -10.550 0.000 0.000) 10.550 23.652 ( -11.553 0.000 0.000) 11.553 23.968 ( 1.847 0.000 0.000) 1.847 24.003 ( -1.820 0.000 0.000) 1.820 24.178 ( 0.774 0.000 0.000) 0.774 24.197 ( -1.151 0.000 0.000) 1.151 24.606 ( 0.358 0.000 0.000) 0.358 24.622 ( -0.383 0.000 0.000) 0.383 25.491 ( 6.994 0.000 0.000) 6.994 25.570 ( 3.865 0.000 0.000) 3.865 25.624 ( 5.479 0.000 0.000) 5.479 25.677 ( 0.592 0.000 0.000) 0.592 25.706 ( 0.354 0.000 0.000) 0.354 25.730 ( -3.977 0.000 0.000) 3.977 25.773 ( -2.220 0.000 0.000) 2.220 25.835 ( -8.075 0.000 0.000) 8.075 26.505 ( 2.707 0.000 0.000) 2.707 26.562 ( -3.000 0.000 0.000) 3.000 26.612 ( 10.281 0.000 0.000) 10.281 26.776 ( -6.395 0.000 0.000) 6.395 27.108 ( 4.090 0.000 0.000) 4.090 27.181 ( -3.150 0.000 0.000) 3.150 27.342 ( 1.003 0.000 0.000) 1.003 27.343 ( 2.225 0.000 0.000) 2.225 27.511 ( 1.174 0.000 0.000) 1.174 27.593 ( -6.111 0.000 0.000) 6.111 28.176 ( 3.741 0.000 0.000) 3.741 28.226 ( -1.404 0.000 0.000) 1.404 28.595 ( 0.734 0.000 0.000) 0.734 28.633 ( -3.139 0.000 0.000) 3.139 28.698 ( 3.549 0.000 0.000) 3.549 28.763 ( -3.028 0.000 0.000) 3.028 29.275 ( 2.308 0.000 0.000) 2.308 29.311 ( -1.325 0.000 0.000) 1.325 30.188 ( 1.450 0.000 0.000) 1.450 30.223 ( -1.804 0.000 0.000) 1.804 30.426 ( -0.567 0.000 0.000) 0.567 30.431 ( -0.764 0.000 0.000) 0.764 32.667 ( 4.934 0.000 0.000) 4.934 32.757 ( -4.099 0.000 0.000) 4.099 33.123 ( 1.184 0.000 0.000) 1.184 33.149 ( -1.351 0.000 0.000) 1.351 46.930 ( 0.862 0.000 0.000) 0.862 46.947 ( -0.831 0.000 0.000) 0.831 49.838 ( 0.773 0.000 0.000) 0.773 49.855 ( -0.891 0.000 0.000) 0.891 49.917 ( 0.311 0.000 0.000) 0.311 49.922 ( -0.203 0.000 0.000) 0.203 79.770 ( 11.219 0.000 0.000) 11.219 79.989 ( -10.751 0.000 0.000) 10.751 81.282 ( 6.413 0.000 0.000) 6.413 81.435 ( -9.154 0.000 0.000) 9.154 84.360 ( 3.878 0.000 0.000) 3.878 84.423 ( -2.642 0.000 0.000) 2.642 84.977 ( 5.763 0.000 0.000) 5.763 85.084 ( -5.004 0.000 0.000) 5.004 90.204 ( 0.347 0.000 0.000) 0.347 90.210 ( -0.269 0.000 0.000) 0.269 90.499 ( 11.165 0.000 0.000) 11.165 90.718 ( -10.913 0.000 0.000) 10.913 101.335 ( 0.257 0.000 0.000) 0.257 101.340 ( -0.235 0.000 0.000) 0.235 102.774 ( 3.561 0.000 0.000) 3.561 102.856 ( -4.804 0.000 0.000) 4.804 103.041 ( 1.538 0.000 0.000) 1.538 103.073 ( -1.684 0.000 0.000) 1.684 103.582 ( 4.132 0.000 0.000) 4.132 103.649 ( -2.818 0.000 0.000) 2.818 ======================= Grid point 6 (4/30) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 23.283 23.283 0.000) 32.927 1.088 ( 26.444 26.444 0.000) 37.398 1.567 ( -1.138 -1.138 0.000) 1.610 1.745 ( 31.861 31.861 0.000) 45.058 2.049 ( 5.295 5.295 0.000) 7.488 2.482 ( -11.458 -11.458 0.000) 16.204 2.560 ( -6.965 -6.965 0.000) 9.850 2.675 ( -10.088 -10.088 0.000) 14.266 2.771 ( -0.303 -0.303 0.000) 0.429 3.039 ( -6.567 -6.567 0.000) 9.287 3.071 ( -0.357 -0.357 0.000) 0.504 3.264 ( -1.126 -1.126 0.000) 1.593 3.348 ( 8.610 8.610 0.000) 12.176 3.451 ( 4.953 4.953 0.000) 7.004 3.575 ( -0.818 -0.818 0.000) 1.157 3.828 ( -1.454 -1.454 0.000) 2.056 3.900 ( 1.454 1.454 0.000) 2.057 3.923 ( 6.631 6.631 0.000) 9.377 3.939 ( -2.762 -2.762 0.000) 3.906 4.059 ( 0.364 0.364 0.000) 0.515 4.185 ( 1.610 1.610 0.000) 2.277 4.244 ( 2.639 2.639 0.000) 3.731 4.354 ( -0.042 -0.042 0.000) 0.060 4.399 ( -3.260 -3.260 0.000) 4.610 4.420 ( 3.888 3.888 0.000) 5.499 4.472 ( -2.850 -2.850 0.000) 4.031 4.617 ( -4.224 -4.224 0.000) 5.974 4.684 ( -2.976 -2.976 0.000) 4.208 4.693 ( -2.806 -2.806 0.000) 3.968 4.826 ( -1.900 -1.900 0.000) 2.687 4.875 ( -3.057 -3.057 0.000) 4.323 4.932 ( -1.411 -1.411 0.000) 1.995 4.938 ( -0.088 -0.088 0.000) 0.124 4.988 ( -8.975 -8.975 0.000) 12.692 5.011 ( 1.958 1.958 0.000) 2.769 5.228 ( 2.970 2.970 0.000) 4.200 5.262 ( 3.692 3.692 0.000) 5.221 5.365 ( -0.215 -0.215 0.000) 0.305 5.439 ( 2.048 2.048 0.000) 2.896 5.576 ( -1.003 -1.003 0.000) 1.419 5.681 ( 5.891 5.891 0.000) 8.332 5.692 ( 3.708 3.708 0.000) 5.243 5.718 ( -4.463 -4.463 0.000) 6.311 5.900 ( 0.978 0.978 0.000) 1.383 6.122 ( -2.300 -2.300 0.000) 3.253 6.169 ( -2.048 -2.048 0.000) 2.897 6.281 ( -0.317 -0.317 0.000) 0.449 6.312 ( 5.061 5.061 0.000) 7.158 6.424 ( 6.399 6.399 0.000) 9.050 6.574 ( 2.649 2.649 0.000) 3.746 6.631 ( -2.685 -2.685 0.000) 3.797 6.800 ( -0.078 -0.078 0.000) 0.110 6.935 ( -3.235 -3.235 0.000) 4.575 6.990 ( -3.535 -3.535 0.000) 4.999 7.097 ( -3.441 -3.441 0.000) 4.866 7.178 ( -3.183 -3.183 0.000) 4.502 7.212 ( -4.037 -4.037 0.000) 5.709 7.265 ( 5.514 5.514 0.000) 7.797 7.382 ( -0.196 -0.196 0.000) 0.278 7.452 ( 0.583 0.583 0.000) 0.824 7.475 ( 0.248 0.248 0.000) 0.351 7.594 ( -1.341 -1.341 0.000) 1.897 7.643 ( -9.640 -9.640 0.000) 13.633 7.707 ( 3.992 3.992 0.000) 5.645 7.800 ( -2.398 -2.398 0.000) 3.392 7.814 ( -6.453 -6.453 0.000) 9.126 8.007 ( 1.399 1.399 0.000) 1.978 8.101 ( -2.521 -2.521 0.000) 3.565 8.309 ( 0.501 0.501 0.000) 0.709 8.359 ( -4.056 -4.056 0.000) 5.735 8.520 ( 10.173 10.173 0.000) 14.387 8.625 ( 4.902 4.902 0.000) 6.933 8.704 ( 13.862 13.862 0.000) 19.604 8.760 ( 4.633 4.633 0.000) 6.551 9.004 ( 2.142 2.142 0.000) 3.029 9.270 ( -0.871 -0.871 0.000) 1.232 9.515 ( 0.911 0.911 0.000) 1.289 9.515 ( -6.797 -6.797 0.000) 9.612 9.943 ( -9.179 -9.179 0.000) 12.982 9.987 ( -0.131 -0.131 0.000) 0.186 10.093 ( -0.334 -0.334 0.000) 0.472 10.462 ( -4.204 -4.204 0.000) 5.945 10.546 ( -5.041 -5.041 0.000) 7.129 11.025 ( 3.126 3.126 0.000) 4.420 11.088 ( 2.991 2.991 0.000) 4.230 11.160 ( 2.112 2.112 0.000) 2.986 11.339 ( 0.309 0.309 0.000) 0.437 11.648 ( -2.487 -2.487 0.000) 3.517 11.907 ( -3.655 -3.655 0.000) 5.169 12.167 ( 1.476 1.476 0.000) 2.087 12.656 ( -3.375 -3.375 0.000) 4.773 12.740 ( -9.364 -9.364 0.000) 13.243 12.787 ( 2.838 2.838 0.000) 4.014 13.067 ( 1.478 1.478 0.000) 2.091 14.150 ( 3.412 3.412 0.000) 4.825 14.543 ( -3.776 -3.776 0.000) 5.340 14.889 ( 9.229 9.229 0.000) 13.052 15.140 ( 14.517 14.517 0.000) 20.531 15.775 ( -13.026 -13.026 0.000) 18.422 15.888 ( -2.549 -2.549 0.000) 3.605 16.707 ( 9.396 9.396 0.000) 13.288 17.382 ( -12.255 -12.255 0.000) 17.331 18.071 ( 7.958 7.958 0.000) 11.254 18.227 ( -2.421 -2.421 0.000) 3.425 18.421 ( 8.867 8.867 0.000) 12.539 18.879 ( 6.984 6.984 0.000) 9.877 19.056 ( -3.619 -3.619 0.000) 5.117 19.368 ( -0.782 -0.782 0.000) 1.105 19.424 ( -1.750 -1.750 0.000) 2.475 19.455 ( -1.222 -1.222 0.000) 1.728 19.594 ( 0.648 0.648 0.000) 0.916 19.608 ( -0.645 -0.645 0.000) 0.912 19.717 ( -0.404 -0.404 0.000) 0.571 19.723 ( -0.106 -0.106 0.000) 0.150 20.139 ( 5.947 5.947 0.000) 8.410 21.207 ( -17.610 -17.610 0.000) 24.904 23.052 ( -1.488 -1.488 0.000) 2.105 23.489 ( 11.166 11.166 0.000) 15.791 23.564 ( -14.556 -14.556 0.000) 20.586 23.943 ( 1.376 1.376 0.000) 1.946 24.006 ( 3.709 3.709 0.000) 5.245 24.079 ( 0.568 0.568 0.000) 0.804 24.150 ( -0.727 -0.727 0.000) 1.028 24.161 ( -2.402 -2.402 0.000) 3.397 24.559 ( -2.020 -2.020 0.000) 2.856 24.597 ( -3.180 -3.180 0.000) 4.497 25.357 ( 0.229 0.229 0.000) 0.323 25.544 ( 7.705 7.705 0.000) 10.896 25.554 ( 6.254 6.254 0.000) 8.845 25.686 ( -5.284 -5.284 0.000) 7.473 25.695 ( 1.627 1.627 0.000) 2.301 25.771 ( -1.974 -1.974 0.000) 2.791 25.838 ( 0.189 0.189 0.000) 0.267 26.154 ( 5.655 5.655 0.000) 7.997 26.256 ( -2.224 -2.224 0.000) 3.145 26.474 ( 0.596 0.596 0.000) 0.843 26.604 ( -1.013 -1.013 0.000) 1.433 26.890 ( -5.644 -5.644 0.000) 7.982 27.019 ( 6.246 6.246 0.000) 8.834 27.277 ( 0.326 0.326 0.000) 0.461 27.279 ( 2.510 2.510 0.000) 3.549 27.360 ( 3.265 3.265 0.000) 4.617 27.506 ( -1.962 -1.962 0.000) 2.775 27.852 ( 4.115 4.115 0.000) 5.819 27.955 ( -3.156 -3.156 0.000) 4.464 28.320 ( 2.961 2.961 0.000) 4.187 28.513 ( -5.277 -5.277 0.000) 7.462 28.571 ( -2.273 -2.273 0.000) 3.215 28.734 ( 0.465 0.465 0.000) 0.658 28.811 ( -0.696 -0.696 0.000) 0.985 29.247 ( 1.518 1.518 0.000) 2.147 29.324 ( -0.248 -0.248 0.000) 0.350 30.175 ( 0.402 0.402 0.000) 0.568 30.240 ( -0.302 -0.302 0.000) 0.427 30.417 ( -1.666 -1.666 0.000) 2.356 30.434 ( -2.153 -2.153 0.000) 3.044 32.621 ( 3.832 3.832 0.000) 5.419 32.844 ( 0.237 0.237 0.000) 0.335 33.077 ( -0.912 -0.912 0.000) 1.290 33.161 ( -1.227 -1.227 0.000) 1.736 46.921 ( 0.482 0.482 0.000) 0.682 46.957 ( -0.349 -0.349 0.000) 0.493 49.825 ( 0.116 0.116 0.000) 0.165 49.862 ( -0.700 -0.700 0.000) 0.990 49.919 ( 0.393 0.393 0.000) 0.556 49.926 ( 0.141 0.141 0.000) 0.200 79.659 ( 7.434 7.434 0.000) 10.514 80.207 ( -0.466 -0.466 0.000) 0.660 81.083 ( -3.796 -3.796 0.000) 5.369 81.509 ( -9.338 -9.338 0.000) 13.206 84.334 ( 4.186 4.186 0.000) 5.920 84.473 ( 0.317 0.317 0.000) 0.448 84.909 ( 2.858 2.858 0.000) 4.042 85.137 ( -2.362 -2.362 0.000) 3.341 90.202 ( 0.440 0.440 0.000) 0.622 90.244 ( -0.034 -0.034 0.000) 0.049 90.337 ( 5.801 5.801 0.000) 8.203 90.859 ( -4.810 -4.810 0.000) 6.802 101.332 ( 0.144 0.144 0.000) 0.203 101.343 ( -0.104 -0.104 0.000) 0.147 102.705 ( -0.010 -0.010 0.000) 0.015 102.897 ( -4.679 -4.679 0.000) 6.618 103.029 ( 1.962 1.962 0.000) 2.775 103.123 ( -0.046 -0.046 0.000) 0.065 103.532 ( 3.184 3.184 0.000) 4.503 103.686 ( -0.753 -0.753 0.000) 1.065 ======================= Grid point 7 (5/30) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 23.226 9.609 0.000) 25.135 1.605 ( 12.018 -4.162 0.000) 12.718 1.648 ( 16.719 9.971 0.000) 19.467 1.905 ( -5.874 -0.080 0.000) 5.875 2.142 ( -14.603 5.579 0.000) 15.633 2.295 ( -20.215 4.526 0.000) 20.715 2.388 ( 16.243 8.130 0.000) 18.164 2.564 ( -4.122 -9.524 0.000) 10.378 2.820 ( 4.357 -7.068 0.000) 8.303 2.916 ( -5.530 -11.013 0.000) 12.324 3.192 ( 8.198 -3.514 0.000) 8.920 3.245 ( 0.397 -0.429 0.000) 0.585 3.452 ( 2.111 11.020 0.000) 11.220 3.485 ( -0.397 10.324 0.000) 10.332 3.596 ( 7.715 7.969 0.000) 11.091 3.838 ( 0.846 -5.756 0.000) 5.818 3.854 ( -4.298 -3.257 0.000) 5.393 3.973 ( 1.238 0.853 0.000) 1.504 4.024 ( -7.227 -2.139 0.000) 7.537 4.066 ( 1.196 -0.948 0.000) 1.526 4.165 ( 2.343 -3.672 0.000) 4.356 4.269 ( -3.037 -6.271 0.000) 6.967 4.291 ( 5.699 -0.604 0.000) 5.731 4.390 ( 0.301 -4.651 0.000) 4.661 4.419 ( -0.884 -2.293 0.000) 2.457 4.514 ( 2.097 3.928 0.000) 4.453 4.528 ( -5.095 -1.540 0.000) 5.323 4.585 ( -5.539 -2.606 0.000) 6.122 4.699 ( 2.855 -0.789 0.000) 2.962 4.775 ( -0.456 2.894 0.000) 2.929 4.791 ( -4.214 -2.741 0.000) 5.027 4.871 ( -5.156 3.006 0.000) 5.969 4.943 ( 4.342 1.165 0.000) 4.495 4.992 ( 0.390 0.268 0.000) 0.474 5.088 ( 5.611 2.950 0.000) 6.340 5.192 ( -4.460 6.754 0.000) 8.093 5.320 ( 0.469 5.018 0.000) 5.040 5.333 ( -1.626 3.118 0.000) 3.516 5.489 ( 3.198 2.554 0.000) 4.093 5.532 ( -1.106 3.023 0.000) 3.219 5.705 ( 1.746 -3.069 0.000) 3.531 5.743 ( 0.148 5.457 0.000) 5.459 5.783 ( 4.845 0.823 0.000) 4.914 5.941 ( -0.195 -3.489 0.000) 3.494 5.952 ( -10.106 0.406 0.000) 10.114 6.025 ( -5.268 -2.692 0.000) 5.916 6.398 ( 7.535 5.605 0.000) 9.391 6.474 ( 8.256 1.522 0.000) 8.395 6.503 ( -2.048 3.244 0.000) 3.837 6.570 ( -2.052 -0.678 0.000) 2.161 6.635 ( 4.043 1.018 0.000) 4.170 6.735 ( -5.556 2.683 0.000) 6.170 6.917 ( 1.246 0.180 0.000) 1.259 6.945 ( -0.387 -2.547 0.000) 2.576 7.015 ( -3.684 -1.672 0.000) 4.046 7.055 ( -4.839 -3.491 0.000) 5.967 7.260 ( 4.514 -4.907 0.000) 6.668 7.335 ( -0.997 1.864 0.000) 2.114 7.386 ( 1.360 0.443 0.000) 1.430 7.434 ( -2.266 1.629 0.000) 2.791 7.490 ( 1.229 -8.226 0.000) 8.317 7.530 ( 1.616 -5.913 0.000) 6.130 7.554 ( -3.842 -8.428 0.000) 9.263 7.647 ( -7.876 -5.015 0.000) 9.337 7.803 ( 4.142 3.190 0.000) 5.228 7.840 ( 2.896 0.070 0.000) 2.897 8.006 ( 0.372 -0.808 0.000) 0.890 8.062 ( -2.779 -5.537 0.000) 6.195 8.281 ( -1.674 -2.640 0.000) 3.126 8.304 ( -1.960 -1.309 0.000) 2.357 8.661 ( 4.196 10.491 0.000) 11.299 8.702 ( 1.103 7.430 0.000) 7.511 8.823 ( 7.835 13.084 0.000) 15.251 8.941 ( 1.979 6.580 0.000) 6.872 9.116 ( 8.755 -5.449 0.000) 10.312 9.251 ( -0.467 2.189 0.000) 2.238 9.373 ( -4.817 -10.012 0.000) 11.111 9.472 ( -7.436 -0.681 0.000) 7.467 9.880 ( 5.194 -3.479 0.000) 6.252 9.976 ( -2.567 0.593 0.000) 2.635 10.064 ( 1.002 2.660 0.000) 2.842 10.232 ( -14.193 -1.782 0.000) 14.304 10.621 ( 9.308 -7.212 0.000) 11.775 10.846 ( -13.293 2.296 0.000) 13.490 11.228 ( 6.831 0.604 0.000) 6.857 11.245 ( 3.928 2.844 0.000) 4.849 11.438 ( 5.931 0.560 0.000) 5.958 11.576 ( -6.909 1.387 0.000) 7.047 11.933 ( 7.799 -11.144 0.000) 13.603 12.122 ( -7.976 -11.999 0.000) 14.409 12.568 ( -3.572 2.134 0.000) 4.160 12.584 ( -3.376 0.611 0.000) 3.431 12.904 ( 6.974 -2.036 0.000) 7.265 13.027 ( -4.993 -0.146 0.000) 4.995 14.273 ( 8.395 4.756 0.000) 9.648 14.431 ( -7.396 2.764 0.000) 7.895 15.094 ( 11.157 4.919 0.000) 12.194 15.295 ( -5.866 13.704 0.000) 14.906 15.598 ( 6.894 -1.875 0.000) 7.145 15.819 ( -9.903 -1.102 0.000) 9.964 16.902 ( 12.386 1.406 0.000) 12.466 17.152 ( -12.678 -10.817 0.000) 16.665 18.095 ( 0.909 17.642 0.000) 17.665 18.152 ( -4.338 7.124 0.000) 8.341 18.715 ( 14.623 -1.921 0.000) 14.749 18.932 ( -8.411 -1.070 0.000) 8.479 19.098 ( 13.400 -1.181 0.000) 13.452 19.323 ( -8.204 -1.347 0.000) 8.314 19.390 ( 0.891 -3.878 0.000) 3.979 19.419 ( -1.834 -4.506 0.000) 4.865 19.599 ( 0.276 1.124 0.000) 1.158 19.605 ( -0.116 0.624 0.000) 0.635 19.711 ( 0.014 0.451 0.000) 0.451 19.717 ( -0.486 0.343 0.000) 0.595 20.365 ( 17.374 -1.909 0.000) 17.479 20.778 ( -24.194 -9.917 0.000) 26.148 23.117 ( 7.120 -11.365 0.000) 13.411 23.303 ( -12.009 -15.092 0.000) 19.287 23.712 ( 11.994 13.925 0.000) 18.378 23.927 ( -9.035 11.804 0.000) 14.865 23.989 ( 2.151 2.861 0.000) 3.579 24.040 ( -2.865 3.067 0.000) 4.197 24.162 ( 1.117 -1.394 0.000) 1.786 24.169 ( 0.770 -1.875 0.000) 2.027 24.526 ( -0.380 -7.140 0.000) 7.151 24.548 ( -2.049 -6.766 0.000) 7.069 25.418 ( 5.855 -4.139 0.000) 7.171 25.554 ( -7.448 -5.607 0.000) 9.323 25.659 ( 4.347 2.887 0.000) 5.218 25.693 ( 4.619 3.882 0.000) 6.034 25.731 ( -1.749 -0.326 0.000) 1.779 25.743 ( 1.983 2.953 0.000) 3.557 25.845 ( 3.122 7.157 0.000) 7.808 25.998 ( -10.207 13.267 0.000) 16.739 26.451 ( 8.474 -8.009 0.000) 11.660 26.495 ( 1.129 -1.654 0.000) 2.003 26.597 ( 2.484 -1.034 0.000) 2.690 26.740 ( -8.982 -4.799 0.000) 10.184 27.142 ( 5.518 3.538 0.000) 6.554 27.230 ( -3.754 1.701 0.000) 4.122 27.347 ( 3.846 2.127 0.000) 4.395 27.413 ( -1.886 4.533 0.000) 4.909 27.524 ( 7.280 3.250 0.000) 7.972 27.705 ( -10.183 10.254 0.000) 14.451 28.109 ( 9.912 -5.249 0.000) 11.216 28.276 ( -6.835 2.586 0.000) 7.308 28.489 ( 1.681 -9.051 0.000) 9.206 28.529 ( -2.089 -5.246 0.000) 5.647 28.744 ( 1.137 1.134 0.000) 1.606 28.780 ( -2.173 0.290 0.000) 2.193 29.282 ( 1.892 0.756 0.000) 2.037 29.312 ( -1.098 0.080 0.000) 1.101 30.192 ( 1.448 0.507 0.000) 1.534 30.224 ( -1.477 0.128 0.000) 1.483 30.392 ( -0.604 -2.705 0.000) 2.771 30.399 ( -1.190 -2.892 0.000) 3.127 32.711 ( 5.163 4.148 0.000) 6.623 32.803 ( -3.980 3.819 0.000) 5.516 33.090 ( 1.722 -2.893 0.000) 3.367 33.128 ( -2.047 -2.081 0.000) 2.919 46.933 ( 0.733 0.277 0.000) 0.783 46.947 ( -0.678 -0.025 0.000) 0.679 49.832 ( 0.631 -0.391 0.000) 0.742 49.847 ( -0.822 -0.654 0.000) 1.050 49.925 ( 0.220 0.546 0.000) 0.588 49.927 ( -0.048 0.402 0.000) 0.405 79.855 ( 12.118 8.392 0.000) 14.740 80.086 ( -10.696 8.102 0.000) 13.418 81.123 ( 6.799 -13.280 0.000) 14.919 81.302 ( -11.011 -12.307 0.000) 16.514 84.412 ( 3.507 4.395 0.000) 5.623 84.461 ( -1.564 3.012 0.000) 3.394 84.984 ( 4.601 0.719 0.000) 4.657 85.072 ( -4.232 -1.214 0.000) 4.402 90.213 ( 0.697 0.885 0.000) 1.126 90.228 ( -0.885 1.369 0.000) 1.630 90.508 ( 10.615 1.601 0.000) 10.735 90.712 ( -9.858 -1.238 0.000) 9.936 101.336 ( 0.211 0.070 0.000) 0.222 101.340 ( -0.187 -0.025 0.000) 0.188 102.733 ( 2.760 -2.759 0.000) 3.903 102.804 ( -4.511 -4.166 0.000) 6.140 103.069 ( 2.003 2.244 0.000) 3.008 103.104 ( -1.579 1.841 0.000) 2.425 103.600 ( 3.470 1.715 0.000) 3.871 103.656 ( -2.281 0.466 0.000) 2.328 ======================= Grid point 12 (6/30) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 2.399 2.399 0.000) 3.393 1.600 ( 3.813 3.813 0.000) 5.393 1.882 ( 1.950 1.950 0.000) 2.758 1.887 ( 7.214 7.214 0.000) 10.203 2.290 ( 8.402 8.402 0.000) 11.882 2.336 ( -1.600 -1.600 0.000) 2.262 2.371 ( -3.571 -3.571 0.000) 5.050 2.528 ( 1.261 1.261 0.000) 1.783 2.637 ( -8.018 -8.018 0.000) 11.340 2.733 ( -7.716 -7.716 0.000) 10.912 3.212 ( 3.776 3.776 0.000) 5.340 3.250 ( 0.231 0.231 0.000) 0.327 3.626 ( 4.228 4.228 0.000) 5.980 3.650 ( 6.371 6.371 0.000) 9.010 3.715 ( 4.466 4.466 0.000) 6.316 3.752 ( -1.822 -1.822 0.000) 2.577 3.762 ( -3.282 -3.282 0.000) 4.641 3.908 ( -8.671 -8.671 0.000) 12.262 3.987 ( 2.511 2.511 0.000) 3.552 4.065 ( -2.232 -2.232 0.000) 3.157 4.183 ( 0.504 0.504 0.000) 0.713 4.201 ( 0.577 0.577 0.000) 0.817 4.278 ( -1.885 -1.885 0.000) 2.666 4.285 ( -0.128 -0.128 0.000) 0.181 4.326 ( -2.273 -2.273 0.000) 3.214 4.421 ( -7.995 -7.995 0.000) 11.307 4.549 ( 0.249 0.249 0.000) 0.352 4.565 ( -1.089 -1.089 0.000) 1.540 4.756 ( 4.497 4.497 0.000) 6.359 4.809 ( 0.522 0.522 0.000) 0.739 4.824 ( 3.327 3.327 0.000) 4.705 4.891 ( -1.622 -1.622 0.000) 2.294 4.984 ( 3.164 3.164 0.000) 4.474 5.010 ( 0.811 0.811 0.000) 1.147 5.192 ( 6.900 6.900 0.000) 9.758 5.296 ( -0.497 -0.497 0.000) 0.703 5.339 ( 1.658 1.658 0.000) 2.345 5.373 ( -0.098 -0.098 0.000) 0.138 5.565 ( 4.811 4.811 0.000) 6.804 5.614 ( 2.630 2.630 0.000) 3.719 5.637 ( 0.121 0.121 0.000) 0.171 5.778 ( -7.096 -7.096 0.000) 10.035 5.826 ( 1.364 1.364 0.000) 1.929 5.829 ( -0.846 -0.846 0.000) 1.196 5.987 ( 1.106 1.106 0.000) 1.564 5.992 ( -0.178 -0.178 0.000) 0.251 6.495 ( 2.778 2.778 0.000) 3.928 6.516 ( 2.597 2.597 0.000) 3.673 6.533 ( -1.800 -1.800 0.000) 2.546 6.543 ( -0.073 -0.073 0.000) 0.103 6.683 ( 4.244 4.244 0.000) 6.002 6.760 ( -2.074 -2.074 0.000) 2.934 6.899 ( 0.042 0.042 0.000) 0.059 6.952 ( 2.425 2.425 0.000) 3.430 6.957 ( -1.882 -1.882 0.000) 2.662 7.069 ( -1.730 -1.730 0.000) 2.447 7.132 ( 0.036 0.036 0.000) 0.052 7.300 ( -10.323 -10.323 0.000) 14.600 7.334 ( -2.324 -2.324 0.000) 3.287 7.353 ( -4.243 -4.243 0.000) 6.000 7.430 ( -0.110 -0.110 0.000) 0.155 7.450 ( -0.767 -0.767 0.000) 1.084 7.492 ( 1.765 1.765 0.000) 2.495 7.556 ( -3.954 -3.954 0.000) 5.592 7.899 ( 4.849 4.849 0.000) 6.858 7.908 ( 7.251 7.251 0.000) 10.254 7.984 ( -2.101 -2.101 0.000) 2.971 8.028 ( 0.079 0.079 0.000) 0.112 8.186 ( -4.953 -4.953 0.000) 7.005 8.228 ( -6.212 -6.212 0.000) 8.786 8.789 ( 3.374 3.374 0.000) 4.772 8.802 ( 2.370 2.370 0.000) 3.351 8.997 ( 0.390 0.390 0.000) 0.552 9.019 ( 3.106 3.106 0.000) 4.392 9.133 ( 4.386 4.386 0.000) 6.203 9.160 ( -4.012 -4.012 0.000) 5.674 9.390 ( 7.590 7.590 0.000) 10.734 9.503 ( -0.983 -0.983 0.000) 1.390 9.795 ( 1.568 1.568 0.000) 2.217 9.905 ( -6.032 -6.032 0.000) 8.531 10.083 ( -1.022 -1.022 0.000) 1.445 10.156 ( -7.945 -7.945 0.000) 11.236 10.659 ( 12.794 12.794 0.000) 18.094 10.937 ( -5.156 -5.156 0.000) 7.292 11.074 ( -0.732 -0.732 0.000) 1.036 11.227 ( -6.033 -6.033 0.000) 8.532 11.532 ( 6.639 6.639 0.000) 9.388 11.606 ( -0.311 -0.311 0.000) 0.440 11.822 ( -1.182 -1.182 0.000) 1.672 11.892 ( -9.101 -9.101 0.000) 12.871 12.600 ( 1.015 1.015 0.000) 1.435 12.606 ( 1.022 1.022 0.000) 1.445 12.892 ( 1.736 1.736 0.000) 2.454 12.968 ( -4.902 -4.902 0.000) 6.932 14.389 ( 6.116 6.116 0.000) 8.649 14.461 ( -0.702 -0.702 0.000) 0.993 15.175 ( 4.467 4.467 0.000) 6.317 15.307 ( -8.555 -8.555 0.000) 12.099 15.729 ( 12.302 12.302 0.000) 17.397 15.856 ( 0.158 0.158 0.000) 0.223 16.901 ( -0.204 -0.204 0.000) 0.288 16.961 ( -7.269 -7.269 0.000) 10.279 18.313 ( 9.218 9.218 0.000) 13.036 18.397 ( 6.223 6.223 0.000) 8.801 18.693 ( 4.192 4.192 0.000) 5.928 18.859 ( -7.551 -7.551 0.000) 10.679 19.120 ( 4.417 4.417 0.000) 6.246 19.250 ( -7.440 -7.440 0.000) 10.522 19.332 ( -0.861 -0.861 0.000) 1.218 19.345 ( -1.926 -1.926 0.000) 2.724 19.615 ( 0.490 0.490 0.000) 0.693 19.616 ( 0.379 0.379 0.000) 0.536 19.717 ( 0.247 0.247 0.000) 0.349 19.721 ( -0.030 -0.030 0.000) 0.042 20.390 ( 5.120 5.120 0.000) 7.240 20.556 ( -11.432 -11.432 0.000) 16.167 22.999 ( -0.909 -0.909 0.000) 1.286 23.073 ( -8.326 -8.326 0.000) 11.775 23.938 ( 8.340 8.340 0.000) 11.794 24.001 ( 0.316 0.316 0.000) 0.447 24.099 ( 3.140 3.140 0.000) 4.441 24.104 ( 2.461 2.461 0.000) 3.481 24.140 ( 0.544 0.544 0.000) 0.769 24.177 ( 1.924 1.924 0.000) 2.721 24.373 ( -5.832 -5.832 0.000) 8.247 24.413 ( -6.611 -6.611 0.000) 9.350 25.380 ( 0.608 0.608 0.000) 0.860 25.440 ( -5.208 -5.208 0.000) 7.365 25.697 ( 1.264 1.264 0.000) 1.787 25.716 ( -0.825 -0.825 0.000) 1.167 25.759 ( 2.487 2.487 0.000) 3.518 25.781 ( 0.385 0.385 0.000) 0.544 26.026 ( 10.403 10.403 0.000) 14.712 26.182 ( -1.195 -1.195 0.000) 1.690 26.346 ( 3.134 3.134 0.000) 4.432 26.457 ( -3.491 -3.491 0.000) 4.937 26.580 ( -0.234 -0.234 0.000) 0.332 26.626 ( -5.528 -5.528 0.000) 7.818 27.198 ( 2.177 2.177 0.000) 3.079 27.230 ( -1.107 -1.107 0.000) 1.565 27.398 ( 2.646 2.646 0.000) 3.743 27.437 ( -1.150 -1.150 0.000) 1.627 27.691 ( 11.708 11.708 0.000) 16.558 27.866 ( -1.115 -1.115 0.000) 1.576 28.033 ( 3.740 3.740 0.000) 5.289 28.214 ( -9.724 -9.724 0.000) 13.752 28.409 ( 1.371 1.371 0.000) 1.939 28.451 ( -2.724 -2.724 0.000) 3.852 28.748 ( -0.002 -0.002 0.000) 0.002 28.763 ( -1.421 -1.421 0.000) 2.010 29.299 ( 0.858 0.858 0.000) 1.213 29.311 ( -0.300 -0.300 0.000) 0.424 30.208 ( 1.037 1.037 0.000) 1.466 30.224 ( -0.381 -0.381 0.000) 0.538 30.348 ( -1.469 -1.469 0.000) 2.078 30.348 ( -1.622 -1.622 0.000) 2.294 32.802 ( 4.569 4.569 0.000) 6.462 32.853 ( 0.163 0.163 0.000) 0.230 33.047 ( -0.495 -0.495 0.000) 0.701 33.077 ( -2.810 -2.810 0.000) 3.974 46.939 ( 0.337 0.337 0.000) 0.477 46.945 ( -0.215 -0.215 0.000) 0.303 49.829 ( 0.085 0.085 0.000) 0.121 49.835 ( -0.498 -0.498 0.000) 0.704 49.932 ( 0.224 0.224 0.000) 0.317 49.933 ( 0.141 0.141 0.000) 0.200 80.056 ( 11.093 11.093 0.000) 15.688 80.190 ( -0.286 -0.286 0.000) 0.404 80.931 ( -2.890 -2.890 0.000) 4.087 81.044 ( -12.236 -12.236 0.000) 17.305 84.487 ( 2.670 2.670 0.000) 3.777 84.504 ( 0.896 0.896 0.000) 1.267 85.006 ( 1.581 1.581 0.000) 2.235 85.041 ( -1.892 -1.892 0.000) 2.675 90.232 ( 0.924 0.924 0.000) 1.306 90.243 ( -0.014 -0.014 0.000) 0.020 90.570 ( 4.496 4.496 0.000) 6.358 90.659 ( -4.124 -4.124 0.000) 5.832 101.337 ( 0.090 0.090 0.000) 0.127 101.339 ( -0.062 -0.062 0.000) 0.087 102.704 ( -0.009 -0.009 0.000) 0.013 102.732 ( -2.846 -2.846 0.000) 4.024 103.106 ( 1.456 1.456 0.000) 2.059 103.121 ( -0.026 -0.026 0.000) 0.036 103.635 ( 1.639 1.639 0.000) 2.318 103.657 ( -0.545 -0.545 0.000) 0.771 ======================= Grid point 25 (7/30) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 0.000 0.000 34.771) 34.771 0.745 ( 0.000 0.000 34.771) 34.771 1.188 ( 0.000 0.000 55.789) 55.789 1.486 ( 0.000 0.000 -11.882) 11.882 1.486 ( 0.000 0.000 -11.882) 11.882 2.736 ( 0.000 0.000 1.441) 1.441 2.803 ( 0.000 0.000 -8.723) 8.723 2.857 ( 0.000 0.000 4.081) 4.081 2.950 ( 0.000 0.000 1.604) 1.604 2.950 ( 0.000 0.000 1.604) 1.604 3.086 ( 0.000 0.000 -7.133) 7.133 3.145 ( 0.000 0.000 -2.122) 2.122 3.145 ( 0.000 0.000 -2.122) 2.122 3.593 ( 0.000 0.000 -0.720) 0.720 3.598 ( 0.000 0.000 13.091) 13.091 3.815 ( 0.000 0.000 -1.331) 1.331 3.815 ( 0.000 0.000 -1.331) 1.331 3.817 ( 0.000 0.000 -0.515) 0.515 3.979 ( 0.000 0.000 -6.332) 6.332 3.979 ( 0.000 0.000 -6.332) 6.332 4.009 ( 0.000 0.000 12.073) 12.073 4.127 ( 0.000 0.000 -1.439) 1.439 4.242 ( 0.000 0.000 6.041) 6.041 4.441 ( 0.000 0.000 -1.740) 1.740 4.441 ( 0.000 0.000 -1.740) 1.740 4.500 ( 0.000 0.000 2.654) 2.654 4.680 ( 0.000 0.000 -1.524) 1.524 4.680 ( 0.000 0.000 -1.524) 1.524 4.724 ( 0.000 0.000 -2.064) 2.064 4.807 ( 0.000 0.000 -12.890) 12.890 4.961 ( 0.000 0.000 6.300) 6.300 4.984 ( 0.000 0.000 -0.085) 0.085 4.984 ( 0.000 0.000 -0.085) 0.085 5.046 ( 0.000 0.000 -1.990) 1.990 5.200 ( 0.000 0.000 5.317) 5.317 5.244 ( 0.000 0.000 2.519) 2.519 5.244 ( 0.000 0.000 2.519) 2.519 5.393 ( 0.000 0.000 0.919) 0.919 5.393 ( 0.000 0.000 0.919) 0.919 5.634 ( 0.000 0.000 0.621) 0.621 5.634 ( 0.000 0.000 0.621) 0.621 5.707 ( 0.000 0.000 -9.605) 9.605 5.721 ( 0.000 0.000 -9.033) 9.033 6.012 ( 0.000 0.000 1.070) 1.070 6.051 ( 0.000 0.000 1.599) 1.599 6.051 ( 0.000 0.000 1.599) 1.599 6.107 ( 0.000 0.000 2.324) 2.324 6.392 ( 0.000 0.000 -3.281) 3.281 6.392 ( 0.000 0.000 -3.281) 3.281 6.510 ( 0.000 0.000 0.381) 0.381 6.703 ( 0.000 0.000 -8.235) 8.235 6.793 ( 0.000 0.000 -3.431) 3.431 6.893 ( 0.000 0.000 -12.429) 12.429 6.955 ( 0.000 0.000 -4.929) 4.929 7.046 ( 0.000 0.000 -2.236) 2.236 7.046 ( 0.000 0.000 -2.236) 2.236 7.365 ( 0.000 0.000 2.696) 2.696 7.391 ( 0.000 0.000 -4.435) 4.435 7.443 ( 0.000 0.000 0.303) 0.303 7.443 ( 0.000 0.000 0.303) 0.303 7.449 ( 0.000 0.000 -3.982) 3.982 7.465 ( 0.000 0.000 -3.168) 3.168 7.610 ( 0.000 0.000 -1.731) 1.731 7.723 ( 0.000 0.000 -14.450) 14.450 7.846 ( 0.000 0.000 -2.299) 2.299 7.846 ( 0.000 0.000 -2.299) 2.299 8.113 ( 0.000 0.000 -1.589) 1.589 8.113 ( 0.000 0.000 -1.589) 1.589 8.149 ( 0.000 0.000 3.280) 3.280 8.236 ( 0.000 0.000 5.276) 5.276 8.382 ( 0.000 0.000 2.333) 2.333 8.382 ( 0.000 0.000 2.333) 2.333 8.563 ( 0.000 0.000 11.177) 11.177 8.972 ( 0.000 0.000 5.046) 5.046 9.336 ( 0.000 0.000 -0.534) 0.534 9.338 ( 0.000 0.000 2.742) 2.742 9.462 ( 0.000 0.000 -1.998) 1.998 9.462 ( 0.000 0.000 -1.998) 1.998 10.078 ( 0.000 0.000 5.704) 5.704 10.078 ( 0.000 0.000 5.704) 5.704 10.165 ( 0.000 0.000 -1.533) 1.533 10.522 ( 0.000 0.000 4.584) 4.584 10.802 ( 0.000 0.000 7.385) 7.385 10.921 ( 0.000 0.000 -0.317) 0.317 10.921 ( 0.000 0.000 -0.317) 0.317 11.156 ( 0.000 0.000 -1.648) 1.648 11.156 ( 0.000 0.000 -1.648) 1.648 11.484 ( 0.000 0.000 -0.745) 0.745 11.974 ( 0.000 0.000 -2.319) 2.319 12.049 ( 0.000 0.000 -1.668) 1.668 12.734 ( 0.000 0.000 -1.936) 1.936 12.959 ( 0.000 0.000 0.326) 0.326 12.959 ( 0.000 0.000 0.326) 0.326 13.296 ( 0.000 0.000 -1.022) 1.022 14.079 ( 0.000 0.000 -6.703) 6.703 14.632 ( 0.000 0.000 -0.246) 0.246 14.632 ( 0.000 0.000 -0.246) 0.246 14.701 ( 0.000 0.000 -0.284) 0.284 16.037 ( 0.000 0.000 -0.035) 0.035 16.077 ( 0.000 0.000 -0.008) 0.008 16.077 ( 0.000 0.000 -0.008) 0.008 17.669 ( 0.000 0.000 -2.107) 2.107 17.669 ( 0.000 0.000 -2.107) 2.107 18.158 ( 0.000 0.000 -2.074) 2.074 18.266 ( 0.000 0.000 -3.520) 3.520 18.807 ( 0.000 0.000 8.796) 8.796 19.340 ( 0.000 0.000 2.016) 2.016 19.436 ( 0.000 0.000 4.717) 4.717 19.436 ( 0.000 0.000 4.717) 4.717 19.459 ( 0.000 0.000 0.126) 0.126 19.682 ( 0.000 0.000 9.381) 9.381 19.682 ( 0.000 0.000 9.381) 9.381 19.773 ( 0.000 0.000 4.177) 4.177 20.068 ( 0.000 0.000 4.622) 4.622 21.343 ( 0.000 0.000 0.457) 0.457 21.528 ( 0.000 0.000 -5.957) 5.957 23.087 ( 0.000 0.000 0.181) 0.181 23.087 ( 0.000 0.000 0.181) 0.181 23.877 ( 0.000 0.000 -1.993) 1.993 23.877 ( 0.000 0.000 -1.993) 1.993 23.917 ( 0.000 0.000 -0.366) 0.366 24.120 ( 0.000 0.000 0.365) 0.365 24.120 ( 0.000 0.000 0.365) 0.365 24.225 ( 0.000 0.000 -0.313) 0.313 24.225 ( 0.000 0.000 -0.313) 0.313 24.504 ( 0.000 0.000 -1.703) 1.703 25.138 ( 0.000 0.000 -10.717) 10.717 25.406 ( 0.000 0.000 -0.474) 0.474 25.546 ( 0.000 0.000 6.199) 6.199 25.713 ( 0.000 0.000 5.009) 5.009 25.791 ( 0.000 0.000 1.947) 1.947 25.841 ( 0.000 0.000 0.313) 0.313 25.841 ( 0.000 0.000 0.313) 0.313 26.024 ( 0.000 0.000 0.087) 0.087 26.024 ( 0.000 0.000 0.087) 0.087 26.451 ( 0.000 0.000 -0.767) 0.767 26.505 ( 0.000 0.000 0.938) 0.938 26.635 ( 0.000 0.000 0.090) 0.090 26.950 ( 0.000 0.000 -4.356) 4.356 26.950 ( 0.000 0.000 -4.356) 4.356 27.222 ( 0.000 0.000 -1.263) 1.263 27.222 ( 0.000 0.000 -1.263) 1.263 27.611 ( 0.000 0.000 5.009) 5.009 27.611 ( 0.000 0.000 5.009) 5.009 28.066 ( 0.000 0.000 2.442) 2.442 28.245 ( 0.000 0.000 0.777) 0.777 28.245 ( 0.000 0.000 0.777) 0.777 28.532 ( 0.000 0.000 -4.452) 4.452 28.835 ( 0.000 0.000 7.574) 7.574 29.215 ( 0.000 0.000 0.573) 0.573 29.348 ( 0.000 0.000 1.833) 1.833 29.380 ( 0.000 0.000 3.152) 3.152 30.129 ( 0.000 0.000 -2.878) 2.878 30.291 ( 0.000 0.000 3.199) 3.199 30.429 ( 0.000 0.000 -2.015) 2.015 30.429 ( 0.000 0.000 -2.015) 2.015 32.534 ( 0.000 0.000 -0.888) 0.888 32.832 ( 0.000 0.000 -0.668) 0.668 32.832 ( 0.000 0.000 -0.668) 0.668 33.425 ( 0.000 0.000 -2.679) 2.679 46.902 ( 0.000 0.000 -0.758) 0.758 46.963 ( 0.000 0.000 -1.000) 1.000 49.833 ( 0.000 0.000 0.965) 0.965 49.833 ( 0.000 0.000 0.965) 0.965 49.929 ( 0.000 0.000 0.455) 0.455 50.050 ( 0.000 0.000 -0.570) 0.570 79.520 ( 0.000 0.000 0.120) 0.120 80.195 ( 0.000 0.000 -2.054) 2.054 80.195 ( 0.000 0.000 -2.054) 2.054 81.589 ( 0.000 0.000 -9.331) 9.331 84.271 ( 0.000 0.000 2.595) 2.595 84.271 ( 0.000 0.000 2.595) 2.595 85.173 ( 0.000 0.000 -1.204) 1.204 85.733 ( 0.000 0.000 -2.426) 2.426 90.193 ( 0.000 0.000 -0.139) 0.139 90.195 ( 0.000 0.000 -1.918) 1.918 90.195 ( 0.000 0.000 -1.918) 1.918 90.328 ( 0.000 0.000 -1.047) 1.047 101.332 ( 0.000 0.000 0.282) 0.282 101.342 ( 0.000 0.000 -0.300) 0.300 102.705 ( 0.000 0.000 -0.021) 0.021 102.705 ( 0.000 0.000 -0.021) 0.021 102.982 ( 0.000 0.000 -2.335) 2.335 102.982 ( 0.000 0.000 -2.335) 2.335 103.470 ( 0.000 0.000 1.580) 1.580 103.851 ( 0.000 0.000 -0.613) 0.613 ======================= Grid point 26 (8/30) ======================= q-point: ( 0.20 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 18.754 0.000 24.014) 30.469 1.082 ( 28.479 0.000 23.230) 36.751 1.504 ( 5.858 0.000 -9.974) 11.567 1.627 ( 11.171 0.000 -14.903) 18.625 1.852 ( 42.290 0.000 30.863) 52.354 2.521 ( -20.473 0.000 -2.203) 20.592 2.656 ( -11.474 0.000 2.303) 11.703 2.821 ( -0.697 0.000 2.150) 2.260 2.905 ( -4.781 0.000 2.207) 5.266 2.986 ( 2.922 0.000 -5.871) 6.558 3.122 ( 0.677 0.000 -2.211) 2.312 3.181 ( 2.854 0.000 0.255) 2.865 3.248 ( 7.194 0.000 -0.397) 7.205 3.500 ( -8.249 0.000 6.610) 10.570 3.663 ( 5.936 0.000 0.083) 5.937 3.700 ( -6.045 0.000 2.014) 6.372 3.846 ( 3.093 0.000 -1.219) 3.324 3.949 ( 7.194 0.000 -2.632) 7.660 3.966 ( 0.752 0.000 -6.531) 6.575 4.058 ( 7.161 0.000 -8.007) 10.742 4.109 ( 8.254 0.000 7.403) 11.087 4.205 ( 3.532 0.000 -1.918) 4.020 4.245 ( 0.402 0.000 3.461) 3.484 4.390 ( -5.590 0.000 -1.112) 5.700 4.433 ( -0.831 0.000 -2.876) 2.993 4.485 ( -0.606 0.000 1.390) 1.516 4.620 ( -8.717 0.000 -3.572) 9.420 4.656 ( -0.101 0.000 -1.270) 1.274 4.737 ( 2.323 0.000 -0.999) 2.529 4.852 ( 0.167 0.000 -1.031) 1.044 4.872 ( -5.053 0.000 -1.351) 5.230 4.959 ( -3.210 0.000 1.018) 3.368 4.994 ( 2.383 0.000 -1.291) 2.710 5.029 ( -1.680 0.000 1.255) 2.098 5.126 ( -3.388 0.000 1.358) 3.650 5.157 ( -10.749 0.000 1.295) 10.826 5.277 ( -2.896 0.000 4.579) 5.418 5.359 ( -2.269 0.000 1.041) 2.497 5.441 ( 7.137 0.000 0.395) 7.148 5.525 ( -4.593 0.000 -2.164) 5.077 5.612 ( -2.632 0.000 -0.679) 2.718 5.689 ( 2.145 0.000 -0.107) 2.148 5.821 ( -7.738 0.000 -2.245) 8.057 5.934 ( 7.913 0.000 -1.546) 8.062 5.960 ( -0.894 0.000 0.136) 0.904 6.088 ( 7.205 0.000 -4.960) 8.747 6.258 ( -5.009 0.000 -2.384) 5.547 6.338 ( -3.033 0.000 -1.519) 3.392 6.406 ( 5.131 0.000 -0.114) 5.132 6.526 ( 2.100 0.000 0.051) 2.101 6.651 ( -9.293 0.000 -3.078) 9.790 6.741 ( 0.727 0.000 -2.692) 2.789 6.918 ( 0.912 0.000 -8.597) 8.645 6.930 ( -0.866 0.000 -6.126) 6.187 7.049 ( -0.286 0.000 -2.346) 2.364 7.090 ( -0.643 0.000 -3.829) 3.883 7.275 ( -4.560 0.000 -2.517) 5.209 7.320 ( -3.339 0.000 -1.907) 3.845 7.327 ( -2.032 0.000 -2.376) 3.127 7.401 ( -3.518 0.000 0.866) 3.623 7.512 ( 3.695 0.000 -0.310) 3.708 7.587 ( 3.344 0.000 -3.708) 4.994 7.628 ( 0.103 0.000 -1.553) 1.556 7.655 ( 0.363 0.000 -6.716) 6.726 7.873 ( -1.952 0.000 -4.067) 4.512 7.929 ( -0.787 0.000 0.595) 0.986 8.012 ( -7.457 0.000 3.382) 8.188 8.032 ( 3.862 0.000 -5.538) 6.752 8.230 ( 3.088 0.000 -3.254) 4.486 8.264 ( 4.808 0.000 -3.653) 6.038 8.423 ( 3.328 0.000 0.461) 3.360 8.591 ( 5.879 0.000 9.809) 11.436 8.673 ( 16.637 0.000 8.254) 18.572 8.971 ( -16.333 0.000 10.480) 19.406 9.031 ( 6.060 0.000 3.303) 6.902 9.302 ( -4.034 0.000 2.312) 4.650 9.498 ( 2.796 0.000 -2.256) 3.593 9.555 ( 1.016 0.000 -2.666) 2.853 10.000 ( -7.409 0.000 2.079) 7.695 10.049 ( -6.583 0.000 3.715) 7.559 10.170 ( -1.207 0.000 3.612) 3.808 10.511 ( -3.972 0.000 4.780) 6.215 10.698 ( -2.935 0.000 3.350) 4.453 10.970 ( 5.534 0.000 -1.186) 5.660 11.015 ( -8.771 0.000 -0.687) 8.798 11.073 ( 7.964 0.000 0.082) 7.964 11.325 ( 10.202 0.000 -5.212) 11.457 11.597 ( 5.550 0.000 -4.910) 7.410 11.930 ( -2.159 0.000 -2.996) 3.693 12.117 ( 5.974 0.000 -2.352) 6.421 12.662 ( -7.132 0.000 -1.870) 7.373 12.747 ( -13.597 0.000 0.614) 13.611 12.988 ( 2.243 0.000 1.241) 2.564 13.168 ( -7.601 0.000 10.499) 12.961 14.081 ( 2.583 0.000 -4.883) 5.524 14.506 ( -7.388 0.000 -3.479) 8.166 14.828 ( 16.075 0.000 -0.781) 16.094 14.883 ( 9.749 0.000 -1.068) 9.807 15.727 ( -14.003 0.000 0.267) 14.006 16.101 ( -6.613 0.000 -6.758) 9.455 16.442 ( 21.503 0.000 -0.086) 21.503 17.569 ( -11.694 0.000 -4.148) 12.408 17.719 ( 5.124 0.000 -2.308) 5.620 18.207 ( -6.089 0.000 -3.451) 7.000 18.353 ( 18.768 0.000 -3.323) 19.060 18.907 ( 10.009 0.000 7.762) 12.666 19.207 ( -9.744 0.000 4.353) 10.672 19.448 ( 1.014 0.000 3.586) 3.727 19.451 ( -1.162 0.000 2.049) 2.356 19.477 ( 1.138 0.000 3.098) 3.300 19.685 ( 0.427 0.000 9.402) 9.411 19.696 ( 1.707 0.000 8.690) 8.856 19.767 ( -0.586 0.000 4.660) 4.696 20.121 ( 3.017 0.000 6.425) 7.098 20.494 ( -35.279 0.000 35.258) 49.877 21.316 ( -19.698 0.000 -4.707) 20.253 23.182 ( 8.905 0.000 -0.138) 8.906 23.250 ( 7.270 0.000 -2.504) 7.689 23.813 ( -7.935 0.000 -0.940) 7.990 23.824 ( -7.168 0.000 -1.722) 7.372 23.932 ( 1.411 0.000 -0.401) 1.467 24.057 ( -4.075 0.000 0.540) 4.110 24.156 ( 0.331 0.000 -1.085) 1.134 24.214 ( -1.063 0.000 -0.444) 1.152 24.435 ( 8.463 0.000 -12.225) 14.869 24.567 ( 3.322 0.000 -2.197) 3.983 25.217 ( 7.839 0.000 -9.052) 11.975 25.472 ( 6.028 0.000 -0.454) 6.045 25.578 ( 3.345 0.000 5.027) 6.038 25.722 ( 0.484 0.000 4.316) 4.343 25.748 ( -3.653 0.000 1.084) 3.811 25.815 ( -2.741 0.000 0.618) 2.810 25.827 ( -1.409 0.000 1.012) 1.735 25.984 ( -4.022 0.000 1.182) 4.193 26.359 ( 14.686 0.000 -5.165) 15.568 26.462 ( 1.340 0.000 -0.780) 1.551 26.600 ( -0.690 0.000 -1.441) 1.597 26.747 ( 11.733 0.000 -9.052) 14.819 26.960 ( 2.182 0.000 -10.291) 10.520 26.993 ( 3.854 0.000 -5.866) 7.019 27.239 ( 2.053 0.000 -1.797) 2.728 27.278 ( 5.026 0.000 -3.482) 6.115 27.599 ( -1.040 0.000 5.561) 5.658 27.638 ( 1.832 0.000 1.513) 2.376 28.035 ( -0.725 0.000 -0.100) 0.732 28.217 ( -2.575 0.000 -1.195) 2.839 28.322 ( 5.835 0.000 -2.012) 6.172 28.520 ( -1.209 0.000 -4.077) 4.252 28.850 ( 1.635 0.000 8.284) 8.444 29.173 ( -6.852 0.000 5.318) 8.674 29.293 ( -2.285 0.000 6.989) 7.353 29.346 ( -0.259 0.000 1.941) 1.958 30.137 ( 0.911 0.000 -2.585) 2.741 30.274 ( -1.805 0.000 1.987) 2.684 30.420 ( -0.778 0.000 -1.798) 1.959 30.429 ( -0.307 0.000 -1.854) 1.880 32.567 ( 3.403 0.000 -1.063) 3.565 32.809 ( -2.353 0.000 -0.791) 2.483 32.934 ( 7.342 0.000 -4.637) 8.684 33.316 ( -7.853 0.000 1.779) 8.052 46.908 ( 0.529 0.000 -0.779) 0.942 46.954 ( -0.733 0.000 -0.781) 1.071 49.837 ( 0.386 0.000 0.924) 1.001 49.845 ( 0.830 0.000 0.154) 0.844 49.929 ( -0.013 0.000 0.533) 0.533 49.991 ( -3.500 0.000 2.484) 4.291 79.586 ( 6.721 0.000 -0.206) 6.725 80.135 ( -6.104 0.000 -1.964) 6.413 80.660 ( 27.608 0.000 -24.348) 36.810 81.501 ( -8.473 0.000 -9.645) 12.838 84.309 ( 3.475 0.000 2.301) 4.168 84.340 ( 5.192 0.000 -0.685) 5.237 85.146 ( -2.610 0.000 0.023) 2.610 85.379 ( -19.688 0.000 16.427) 25.641 90.191 ( 0.229 0.000 -0.578) 0.622 90.202 ( 0.255 0.000 -1.234) 1.260 90.285 ( 6.073 0.000 -2.793) 6.684 90.543 ( 9.853 0.000 -16.710) 19.398 101.333 ( 0.091 0.000 0.210) 0.229 101.341 ( -0.084 0.000 -0.253) 0.267 102.721 ( 1.706 0.000 -0.114) 1.710 102.859 ( 7.970 0.000 -7.949) 11.256 102.944 ( -2.789 0.000 -2.842) 3.982 102.986 ( 0.440 0.000 -2.723) 2.758 103.512 ( 3.904 0.000 1.309) 4.118 103.780 ( -5.228 0.000 2.648) 5.860 ======================= Grid point 27 (9/30) ======================= q-point: ( 0.40 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 19.596 0.000 2.703) 19.781 1.531 ( -0.391 0.000 -10.380) 10.388 1.659 ( 22.543 0.000 5.783) 23.273 1.832 ( 17.100 0.000 -3.293) 17.414 2.073 ( -22.405 0.000 0.789) 22.419 2.300 ( -23.838 0.000 6.099) 24.606 2.535 ( 17.326 0.000 18.644) 25.452 2.748 ( -8.463 0.000 6.273) 10.535 2.959 ( 7.320 0.000 3.256) 8.012 3.000 ( -0.295 0.000 -3.531) 3.544 3.218 ( 7.651 0.000 0.965) 7.711 3.311 ( 10.168 0.000 1.859) 10.336 3.340 ( -3.603 0.000 2.860) 4.600 3.419 ( 16.694 0.000 3.179) 16.994 3.505 ( -10.384 0.000 3.893) 11.090 3.838 ( 3.268 0.000 -2.627) 4.193 3.901 ( -3.257 0.000 -0.555) 3.304 3.970 ( 1.197 0.000 -2.058) 2.381 4.007 ( 1.147 0.000 -4.962) 5.093 4.086 ( -13.953 0.000 2.324) 14.145 4.220 ( -0.822 0.000 -5.002) 5.069 4.238 ( -2.208 0.000 -9.100) 9.364 4.276 ( 6.507 0.000 -2.659) 7.030 4.334 ( 11.906 0.000 1.616) 12.015 4.404 ( -3.556 0.000 -2.315) 4.243 4.465 ( -4.536 0.000 -0.432) 4.556 4.498 ( 3.098 0.000 0.572) 3.151 4.641 ( -6.036 0.000 -0.452) 6.053 4.764 ( 2.203 0.000 0.779) 2.337 4.811 ( -2.247 0.000 3.783) 4.400 4.830 ( -0.450 0.000 2.609) 2.648 4.894 ( -0.715 0.000 -2.716) 2.809 4.920 ( -8.474 0.000 3.603) 9.209 4.979 ( -5.238 0.000 1.167) 5.366 5.064 ( 5.354 0.000 -2.392) 5.864 5.151 ( 4.382 0.000 -0.105) 4.383 5.212 ( -5.249 0.000 0.124) 5.250 5.267 ( -5.565 0.000 1.084) 5.669 5.447 ( 1.602 0.000 -2.846) 3.266 5.524 ( -4.444 0.000 -0.284) 4.453 5.676 ( 9.401 0.000 -1.792) 9.570 5.743 ( 0.817 0.000 1.861) 2.032 5.762 ( 3.064 0.000 -2.143) 3.739 5.947 ( -6.253 0.000 2.630) 6.784 5.998 ( -3.632 0.000 -1.124) 3.802 6.009 ( -5.502 0.000 -2.381) 5.995 6.314 ( 2.008 0.000 -3.130) 3.718 6.319 ( 11.980 0.000 -9.160) 15.081 6.417 ( -5.417 0.000 -4.429) 6.997 6.506 ( -5.538 0.000 -5.818) 8.032 6.610 ( 5.117 0.000 -1.348) 5.292 6.707 ( -4.316 0.000 -1.080) 4.449 6.893 ( 0.416 0.000 -2.051) 2.093 6.945 ( -3.033 0.000 -2.225) 3.762 7.034 ( 2.750 0.000 -1.694) 3.230 7.078 ( -0.333 0.000 -2.379) 2.403 7.266 ( -0.708 0.000 -3.258) 3.334 7.275 ( 0.887 0.000 -1.737) 1.950 7.311 ( 0.011 0.000 -5.198) 5.198 7.362 ( -1.307 0.000 -3.713) 3.937 7.563 ( 1.855 0.000 -1.941) 2.684 7.600 ( -1.386 0.000 -1.305) 1.904 7.626 ( 1.108 0.000 -1.801) 2.115 7.676 ( -2.167 0.000 0.848) 2.327 7.779 ( -0.421 0.000 -3.202) 3.230 7.850 ( -5.618 0.000 0.297) 5.626 8.031 ( 6.046 0.000 -0.670) 6.083 8.114 ( -0.497 0.000 -3.301) 3.339 8.274 ( 2.808 0.000 -1.886) 3.383 8.317 ( 0.007 0.000 -3.121) 3.121 8.498 ( 5.983 0.000 2.418) 6.454 8.664 ( -10.456 0.000 6.878) 12.515 8.772 ( 12.150 0.000 6.874) 13.960 8.948 ( -0.460 0.000 5.924) 5.942 9.197 ( 8.799 0.000 1.280) 8.892 9.230 ( 0.420 0.000 0.705) 0.821 9.503 ( -1.649 0.000 0.005) 1.649 9.549 ( -3.209 0.000 2.380) 3.995 9.867 ( -3.442 0.000 0.535) 3.483 9.900 ( -6.074 0.000 1.866) 6.354 10.169 ( 3.088 0.000 5.033) 5.905 10.321 ( -11.592 0.000 4.477) 12.427 10.752 ( 5.363 0.000 2.372) 5.864 10.864 ( -6.435 0.000 1.207) 6.547 11.141 ( 9.560 0.000 -1.932) 9.753 11.207 ( 4.758 0.000 1.190) 4.905 11.401 ( 0.950 0.000 -2.369) 2.553 11.536 ( -10.135 0.000 -3.204) 10.629 12.036 ( 11.477 0.000 -5.993) 12.948 12.195 ( -1.184 0.000 -4.315) 4.475 12.515 ( -4.416 0.000 -1.867) 4.794 12.559 ( -6.895 0.000 -1.520) 7.061 13.025 ( 1.890 0.000 4.210) 4.615 13.070 ( -2.931 0.000 7.386) 7.947 14.192 ( 7.993 0.000 -3.251) 8.629 14.354 ( -8.378 0.000 -3.365) 9.028 15.041 ( 6.942 0.000 -0.337) 6.950 15.086 ( 5.796 0.000 -0.018) 5.796 15.593 ( 3.426 0.000 -1.577) 3.772 15.836 ( -17.142 0.000 -3.291) 17.455 16.863 ( 21.789 0.000 -0.646) 21.799 17.260 ( -19.136 0.000 -1.893) 19.230 17.859 ( 9.087 0.000 -2.737) 9.490 18.048 ( -9.837 0.000 -3.221) 10.351 18.724 ( 17.150 0.000 -0.734) 17.165 18.994 ( -11.332 0.000 3.623) 11.897 19.161 ( 13.466 0.000 4.476) 14.191 19.375 ( -7.418 0.000 3.396) 8.158 19.470 ( 0.956 0.000 2.798) 2.957 19.482 ( -0.221 0.000 2.113) 2.125 19.703 ( 1.498 0.000 9.198) 9.319 19.728 ( -0.205 0.000 9.030) 9.032 19.775 ( 3.664 0.000 8.161) 8.946 19.933 ( -12.953 0.000 19.134) 23.106 20.455 ( 16.542 0.000 5.315) 17.375 20.867 ( -24.549 0.000 -0.702) 24.559 23.388 ( 11.464 0.000 -0.530) 11.476 23.399 ( 8.961 0.000 -0.721) 8.990 23.611 ( -10.865 0.000 -0.892) 10.902 23.641 ( -11.403 0.000 -1.051) 11.451 23.965 ( 1.894 0.000 -0.349) 1.925 24.002 ( -2.081 0.000 -0.114) 2.084 24.167 ( 0.897 0.000 -1.006) 1.348 24.189 ( -1.371 0.000 -0.746) 1.561 24.525 ( 3.210 0.000 -6.841) 7.557 24.578 ( -1.799 0.000 -4.064) 4.445 25.407 ( 10.886 0.000 -5.086) 12.015 25.581 ( -1.694 0.000 -0.695) 1.831 25.624 ( 1.531 0.000 -0.153) 1.539 25.683 ( 3.418 0.000 0.776) 3.505 25.727 ( -3.851 0.000 0.991) 3.977 25.752 ( -2.312 0.000 1.389) 2.697 25.808 ( 1.181 0.000 4.393) 4.549 25.885 ( -5.572 0.000 3.911) 6.808 26.496 ( 2.494 0.000 -0.904) 2.653 26.536 ( -0.071 0.000 -2.300) 2.301 26.616 ( 7.739 0.000 0.281) 7.744 26.765 ( -5.600 0.000 -0.955) 5.680 27.025 ( 2.820 0.000 -9.207) 9.629 27.047 ( 0.791 0.000 -8.121) 8.159 27.300 ( 3.630 0.000 -2.630) 4.483 27.339 ( 0.348 0.000 -2.946) 2.966 27.591 ( 0.768 0.000 5.949) 5.999 27.630 ( -2.485 0.000 3.093) 3.967 28.076 ( 4.116 0.000 -6.568) 7.752 28.155 ( -3.770 0.000 -5.212) 6.433 28.422 ( 4.228 0.000 -3.930) 5.773 28.485 ( -2.489 0.000 -3.777) 4.524 28.905 ( 4.307 0.000 10.013) 10.900 29.018 ( -7.363 0.000 10.968) 13.210 29.305 ( 1.724 0.000 3.175) 3.613 29.334 ( -1.106 0.000 2.270) 2.525 30.168 ( 2.357 0.000 -1.696) 2.904 30.224 ( -3.171 0.000 -0.274) 3.183 30.411 ( 0.014 0.000 -0.908) 0.908 30.419 ( -0.612 0.000 -1.083) 1.244 32.652 ( 5.022 0.000 -1.246) 5.174 32.744 ( -4.300 0.000 -1.066) 4.430 33.063 ( 6.154 0.000 -3.066) 6.875 33.180 ( -6.359 0.000 0.306) 6.366 46.921 ( 0.853 0.000 -0.818) 1.182 46.938 ( -0.883 0.000 -0.820) 1.205 49.846 ( 0.543 0.000 0.737) 0.915 49.853 ( -0.058 0.000 0.272) 0.278 49.931 ( 0.353 0.000 0.885) 0.953 49.946 ( -1.362 0.000 1.772) 2.235 79.760 ( 10.802 0.000 -0.893) 10.839 79.971 ( -10.434 0.000 -1.579) 10.553 81.047 ( 14.956 0.000 -17.818) 23.263 81.299 ( -11.920 0.000 -11.756) 16.742 84.379 ( 3.135 0.000 1.606) 3.523 84.406 ( 0.907 0.000 -0.144) 0.919 85.104 ( -0.353 0.000 4.811) 4.823 85.156 ( -5.779 0.000 8.760) 10.495 90.197 ( 0.311 0.000 -0.636) 0.708 90.202 ( -0.176 0.000 -0.773) 0.793 90.431 ( 8.432 0.000 -5.729) 10.194 90.570 ( -4.772 0.000 -11.182) 12.158 101.335 ( 0.162 0.000 0.045) 0.168 101.338 ( -0.148 0.000 -0.126) 0.194 102.770 ( 3.327 0.000 -0.412) 3.353 102.845 ( -4.305 0.000 -1.012) 4.422 102.976 ( 2.219 0.000 -6.753) 7.108 102.993 ( 0.031 0.000 -4.087) 4.088 103.598 ( 4.676 0.000 1.364) 4.871 103.687 ( -4.583 0.000 2.294) 5.125 ======================= Grid point 31 (10/30) ======================= q-point: ( 0.20 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 13.342 13.342 13.523) 23.213 1.272 ( 14.638 14.638 9.232) 22.666 1.457 ( 4.290 4.290 -3.098) 6.812 1.781 ( 8.271 8.271 -13.678) 17.997 2.190 ( 27.242 27.242 28.496) 47.919 2.514 ( -7.947 -7.947 2.499) 11.514 2.532 ( -8.028 -8.028 -2.807) 11.695 2.702 ( -7.821 -7.821 3.275) 11.535 2.828 ( -0.029 -0.029 5.106) 5.106 3.014 ( -3.551 -3.551 -2.165) 5.469 3.093 ( 1.456 1.456 1.139) 2.353 3.279 ( 3.729 3.729 1.948) 5.623 3.301 ( 6.631 6.631 -3.177) 9.901 3.554 ( -1.436 -1.436 -2.128) 2.942 3.560 ( -1.096 -1.096 8.175) 8.320 3.763 ( 0.440 0.440 -4.735) 4.776 3.848 ( 0.975 0.975 -1.821) 2.285 3.914 ( 1.484 1.484 0.690) 2.209 3.940 ( -1.673 -1.673 -4.582) 5.157 4.123 ( 4.499 4.499 -7.290) 9.676 4.139 ( 2.543 2.543 7.542) 8.356 4.258 ( 0.923 0.923 -0.276) 1.334 4.279 ( 1.534 1.534 -6.402) 6.760 4.353 ( -0.690 -0.690 -1.716) 1.974 4.402 ( -3.191 -3.191 0.534) 4.544 4.498 ( 0.602 0.602 2.183) 2.343 4.598 ( -3.379 -3.379 -1.320) 4.958 4.634 ( 0.200 0.200 -3.166) 3.178 4.718 ( -3.010 -3.010 2.524) 4.949 4.826 ( -3.834 -3.834 -1.454) 5.614 4.847 ( -0.193 -0.193 -2.557) 2.572 4.929 ( -2.020 -2.020 -0.131) 2.860 4.959 ( -0.765 -0.765 4.100) 4.240 5.031 ( -8.795 -8.795 3.789) 13.002 5.039 ( 3.113 3.113 -2.442) 5.034 5.208 ( 2.828 2.828 1.600) 4.307 5.296 ( 0.351 0.351 3.329) 3.366 5.356 ( -4.998 -4.998 -4.122) 8.183 5.406 ( 1.581 1.581 -1.384) 2.629 5.560 ( 2.231 2.231 -1.562) 3.521 5.645 ( -0.660 -0.660 -3.988) 4.096 5.733 ( 4.019 4.019 1.182) 5.805 5.747 ( 0.396 0.396 2.548) 2.609 5.906 ( -0.339 -0.339 1.326) 1.410 6.077 ( 1.641 1.641 -4.631) 5.180 6.120 ( 1.989 1.989 -2.114) 3.518 6.201 ( 0.825 0.825 -7.026) 7.122 6.303 ( -5.097 -5.097 -0.159) 7.210 6.442 ( 4.185 4.185 -1.099) 6.020 6.538 ( 0.724 0.724 -2.707) 2.894 6.667 ( -2.163 -2.163 2.023) 3.667 6.729 ( 0.236 0.236 -6.527) 6.536 6.891 ( -1.057 -1.057 -7.974) 8.113 6.910 ( -1.661 -1.661 -2.838) 3.684 7.054 ( -2.808 -2.808 -2.626) 4.761 7.061 ( -0.141 -0.141 -5.143) 5.147 7.210 ( -4.472 -4.472 -0.158) 6.326 7.318 ( -0.062 -0.062 -4.734) 4.734 7.326 ( 1.102 1.102 0.415) 1.612 7.435 ( -0.142 -0.142 -1.680) 1.692 7.468 ( -1.593 -1.593 -1.341) 2.622 7.589 ( -2.464 -2.464 -3.657) 5.052 7.591 ( -0.095 -0.095 -2.760) 2.763 7.685 ( 1.414 1.414 -0.240) 2.014 7.791 ( -3.672 -3.672 -2.621) 5.818 7.829 ( -6.463 -6.463 1.842) 9.324 8.020 ( 1.165 1.165 0.612) 1.758 8.080 ( -0.551 -0.551 -1.237) 1.462 8.204 ( 3.441 3.441 -7.310) 8.782 8.335 ( -0.615 -0.615 -3.051) 3.173 8.526 ( 8.078 8.078 1.500) 11.522 8.650 ( 5.168 5.168 7.611) 10.551 8.811 ( 13.055 13.055 7.018) 19.751 8.948 ( -2.263 -2.263 9.079) 9.626 9.025 ( 0.938 0.938 2.364) 2.711 9.298 ( -0.990 -0.990 2.691) 3.033 9.484 ( -5.198 -5.198 -2.054) 7.633 9.519 ( 2.233 2.233 0.567) 3.208 9.962 ( -9.804 -9.804 0.398) 13.871 10.034 ( -1.160 -1.160 3.983) 4.308 10.105 ( 0.143 0.143 1.736) 1.748 10.504 ( -5.268 -5.268 3.557) 8.256 10.584 ( -6.022 -6.022 3.346) 9.150 11.035 ( 3.170 3.170 0.850) 4.563 11.082 ( 1.624 1.624 -0.603) 2.374 11.162 ( 3.166 3.166 0.342) 4.491 11.216 ( 3.261 3.261 -7.676) 8.955 11.635 ( 1.149 1.149 -0.565) 1.720 11.890 ( -2.584 -2.584 -1.943) 4.138 12.130 ( 0.475 0.475 -3.218) 3.288 12.622 ( -3.437 -3.437 -2.185) 5.329 12.756 ( -8.292 -8.292 1.347) 11.803 12.821 ( -0.513 -0.513 1.040) 1.268 13.197 ( -2.075 -2.075 8.678) 9.160 14.108 ( 4.351 4.351 -3.791) 7.227 14.495 ( -2.978 -2.978 -3.553) 5.509 14.878 ( 9.219 9.219 -0.942) 13.071 15.103 ( 14.565 14.565 -2.574) 20.759 15.775 ( -13.040 -13.040 -0.017) 18.441 15.820 ( -2.073 -2.073 -4.476) 5.351 16.668 ( 12.100 12.100 -2.388) 17.278 17.365 ( -12.110 -12.110 -1.666) 17.206 17.954 ( 11.013 11.013 -6.740) 16.971 18.183 ( -2.716 -2.716 -3.645) 5.295 18.406 ( 9.081 9.081 -1.453) 12.924 18.970 ( 6.821 6.821 7.906) 12.473 19.145 ( -6.277 -6.277 4.081) 9.771 19.417 ( -0.910 -0.910 4.412) 4.596 19.446 ( -0.859 -0.859 1.732) 2.116 19.488 ( -0.916 -0.916 3.242) 3.491 19.678 ( 0.139 0.139 8.410) 8.412 19.722 ( 1.802 1.802 9.504) 9.840 19.765 ( -0.140 -0.140 5.278) 5.282 20.189 ( 5.778 5.778 4.643) 9.398 20.204 ( -18.209 -18.209 32.156) 41.196 21.166 ( -15.933 -15.933 -3.279) 22.771 23.050 ( -1.650 -1.650 -0.160) 2.339 23.476 ( 12.127 12.127 -1.091) 17.185 23.552 ( -14.396 -14.396 -1.130) 20.391 23.938 ( 1.349 1.349 -0.452) 1.961 23.992 ( 3.625 3.625 -1.362) 5.304 24.075 ( 0.429 0.429 -0.409) 0.732 24.152 ( -0.512 -0.512 0.142) 0.739 24.156 ( -2.296 -2.296 -0.453) 3.278 24.486 ( 1.059 1.059 -8.803) 8.929 24.533 ( -2.292 -2.292 -2.376) 4.019 25.252 ( 3.823 3.823 -7.369) 9.139 25.533 ( 5.749 5.749 -0.462) 8.143 25.624 ( 4.236 4.236 3.099) 6.745 25.685 ( -5.959 -5.959 0.103) 8.427 25.738 ( 1.556 1.556 4.182) 4.725 25.782 ( -1.798 -1.798 0.940) 2.711 25.852 ( 0.777 0.777 1.556) 1.905 26.148 ( 5.360 5.360 -0.447) 7.593 26.247 ( -0.128 -0.128 -0.962) 0.979 26.467 ( 0.648 0.648 -0.652) 1.125 26.599 ( -0.763 -0.763 -0.429) 1.162 26.858 ( -4.937 -4.937 -2.861) 7.545 26.929 ( 9.669 9.669 -9.594) 16.705 27.092 ( 4.657 4.657 -11.922) 13.620 27.259 ( 2.398 2.398 -1.917) 3.896 27.331 ( 4.757 4.757 -4.376) 8.025 27.554 ( -2.395 -2.395 4.136) 5.346 27.740 ( 6.711 6.711 -1.485) 9.606 27.957 ( -4.678 -4.678 0.406) 6.628 28.253 ( -1.006 -1.006 -6.247) 6.407 28.326 ( 3.065 3.065 0.724) 4.395 28.507 ( -1.310 -1.310 -3.199) 3.697 28.857 ( 0.826 0.826 8.555) 8.635 29.110 ( -6.130 -6.130 9.510) 12.868 29.285 ( 0.356 0.356 4.430) 4.459 29.344 ( -0.278 -0.278 1.890) 1.930 30.144 ( 0.882 0.882 -2.281) 2.600 30.264 ( -1.212 -1.212 1.387) 2.204 30.408 ( -1.129 -1.129 -0.650) 1.724 30.411 ( -1.426 -1.426 -1.888) 2.763 32.605 ( 3.750 3.750 -1.247) 5.448 32.840 ( 0.370 0.370 -0.417) 0.670 32.945 ( 2.689 2.689 -5.539) 6.719 33.253 ( -5.360 -5.360 1.916) 7.818 46.912 ( 0.461 0.461 -0.803) 1.034 46.949 ( -0.457 -0.457 -0.821) 1.045 49.835 ( 0.108 0.108 0.948) 0.960 49.852 ( 0.285 0.285 0.139) 0.426 49.930 ( 0.113 0.113 0.575) 0.596 49.970 ( -1.566 -1.566 2.325) 3.212 79.655 ( 7.136 7.136 -0.396) 10.099 80.187 ( -0.342 -0.342 -1.798) 1.862 80.726 ( 7.951 7.951 -22.313) 24.986 81.403 ( -9.450 -9.450 -9.562) 16.433 84.360 ( 4.030 4.030 2.294) 6.144 84.385 ( 4.052 4.052 -1.796) 6.005 85.121 ( -2.439 -2.439 1.522) 3.770 85.251 ( -8.881 -8.881 14.501) 19.184 90.196 ( 0.470 0.470 -0.598) 0.894 90.236 ( 0.147 0.147 -0.712) 0.742 90.296 ( 4.826 4.826 -3.594) 7.714 90.610 ( 2.659 2.659 -15.950) 16.387 101.334 ( 0.086 0.086 0.151) 0.194 101.340 ( -0.064 -0.064 -0.217) 0.235 102.703 ( -0.057 -0.057 -0.117) 0.143 102.879 ( -4.361 -4.361 -1.597) 6.370 102.946 ( 5.153 5.153 -7.614) 10.540 103.021 ( 1.749 1.749 -3.740) 4.484 103.544 ( 3.010 3.010 1.092) 4.395 103.745 ( -2.988 -2.988 2.662) 4.994 ======================= Grid point 32 (11/30) ======================= q-point: ( 0.40 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 11.127 0.381 -5.666) 12.493 1.399 ( 1.914 -8.698 -15.244) 17.655 1.778 ( 18.332 12.412 9.990) 24.288 1.936 ( 11.824 4.769 -0.196) 12.751 2.152 ( -16.190 9.356 3.053) 18.947 2.361 ( -18.426 4.153 5.585) 19.697 2.574 ( 5.676 -1.945 8.515) 10.417 2.622 ( 1.355 -5.078 11.293) 12.456 2.897 ( 4.505 -5.132 6.113) 9.165 2.941 ( -1.987 -6.843 2.866) 7.680 3.238 ( 8.088 0.990 3.756) 8.972 3.317 ( 0.670 1.963 5.159) 5.560 3.410 ( 3.405 6.228 -2.910) 7.671 3.462 ( -0.824 6.230 -0.845) 6.341 3.596 ( 5.338 3.936 -0.445) 6.648 3.807 ( 0.906 -2.599 -1.684) 3.226 3.840 ( -2.402 -5.843 -2.685) 6.865 3.901 ( -1.439 -4.094 -4.807) 6.476 4.013 ( 6.096 -2.201 -1.019) 6.561 4.098 ( -4.608 1.041 1.315) 4.904 4.180 ( -3.587 -2.634 -0.939) 4.548 4.217 ( -4.403 0.695 -3.324) 5.561 4.314 ( 5.630 0.191 1.113) 5.742 4.343 ( 3.726 0.976 -3.226) 5.025 4.390 ( -0.751 -0.680 -1.150) 1.532 4.481 ( -6.007 -1.049 1.055) 6.189 4.540 ( 2.236 3.163 -0.841) 3.964 4.615 ( -5.523 -1.631 1.838) 6.046 4.701 ( 4.879 -1.503 0.126) 5.107 4.774 ( -2.097 -3.093 0.038) 3.737 4.844 ( -2.587 -1.436 3.626) 4.680 4.865 ( -3.019 0.654 -0.639) 3.154 4.938 ( 1.533 2.648 -1.167) 3.274 4.983 ( 0.232 0.248 1.442) 1.481 5.105 ( 3.948 3.068 -1.313) 5.169 5.197 ( -4.091 3.473 -0.363) 5.378 5.254 ( -0.386 2.698 -3.313) 4.290 5.304 ( -2.823 1.103 -1.019) 3.197 5.445 ( 4.143 2.787 -2.849) 5.749 5.540 ( -4.194 2.834 -1.223) 5.207 5.681 ( 5.748 -1.052 -2.587) 6.390 5.775 ( -1.167 2.663 1.155) 3.129 5.819 ( 4.584 3.100 1.422) 5.713 5.928 ( 1.852 -1.478 0.317) 2.391 5.972 ( -11.333 0.163 -0.346) 11.339 6.012 ( -5.222 -1.830 1.443) 5.718 6.330 ( 7.416 3.681 -6.504) 10.528 6.350 ( 8.795 2.748 -7.693) 12.003 6.460 ( -3.320 1.630 -5.902) 6.965 6.514 ( -5.376 0.332 -4.336) 6.914 6.622 ( 1.758 1.675 -1.756) 2.996 6.697 ( -4.409 -0.533 -3.685) 5.771 6.896 ( 1.017 -0.879 -2.598) 2.925 6.919 ( 1.952 -1.733 -1.915) 3.238 6.987 ( -1.618 -2.203 -1.581) 3.158 7.038 ( -3.420 -3.588 -1.590) 5.206 7.207 ( 5.741 -5.307 -3.759) 8.675 7.318 ( -0.512 2.361 -2.314) 3.345 7.349 ( -0.909 1.672 -3.453) 3.943 7.379 ( -4.056 1.269 -3.238) 5.343 7.478 ( 2.100 -6.781 -1.270) 7.211 7.544 ( -2.880 -5.725 -0.441) 6.424 7.567 ( -1.011 -5.794 1.317) 6.027 7.619 ( -4.452 -5.738 -0.933) 7.323 7.784 ( 3.586 3.334 -1.989) 5.285 7.836 ( 0.859 1.757 -0.842) 2.129 8.020 ( 2.014 -0.670 0.799) 2.268 8.083 ( -1.587 -3.714 1.403) 4.275 8.251 ( 1.003 0.782 -3.642) 3.858 8.287 ( -2.691 -2.942 -1.169) 4.155 8.657 ( 5.581 9.432 0.504) 10.971 8.726 ( 0.163 5.007 2.607) 5.648 8.921 ( 3.995 11.922 6.509) 14.158 9.007 ( 1.183 4.653 4.605) 6.652 9.138 ( 7.933 -3.689 2.965) 9.237 9.255 ( -2.220 1.500 0.632) 2.753 9.388 ( -1.574 -8.546 1.969) 8.910 9.499 ( -6.718 -0.299 2.404) 7.141 9.888 ( 5.742 -1.850 0.345) 6.043 10.016 ( -4.659 0.313 2.985) 5.542 10.079 ( 2.322 -0.106 1.452) 2.741 10.262 ( -14.666 -3.667 2.680) 15.353 10.634 ( 8.314 -8.277 1.131) 11.786 10.844 ( -12.597 0.729 -0.128) 12.619 11.218 ( 5.883 -0.041 -0.807) 5.938 11.244 ( 3.174 0.774 -0.273) 3.279 11.393 ( 9.916 2.450 -3.337) 10.746 11.575 ( -7.618 3.666 -0.042) 8.454 11.914 ( 6.519 -7.612 -1.595) 10.148 12.077 ( -7.164 -10.935 -3.655) 13.574 12.556 ( -2.322 2.539 -1.736) 3.854 12.578 ( -5.059 2.909 0.099) 5.836 12.936 ( 8.263 -4.988 2.595) 9.995 13.096 ( -7.545 -1.875 5.540) 9.547 14.244 ( 8.590 5.356 -2.616) 10.455 14.397 ( -6.817 3.407 -2.877) 8.145 15.086 ( 11.353 4.771 -0.620) 12.330 15.279 ( -3.932 13.715 -1.340) 14.330 15.575 ( 4.637 -2.810 -1.942) 5.760 15.770 ( -8.687 -1.946 -3.927) 9.730 16.890 ( 12.390 1.113 -1.089) 12.487 17.134 ( -12.399 -10.564 -1.609) 16.368 18.049 ( 2.376 16.611 -3.872) 17.221 18.112 ( -4.054 6.469 -3.498) 8.397 18.703 ( 17.082 -2.283 -1.163) 17.273 18.974 ( -11.064 -2.600 2.441) 11.624 19.163 ( 11.871 0.628 5.708) 13.187 19.367 ( -7.363 -0.804 3.709) 8.284 19.432 ( 0.662 -2.888 3.476) 4.567 19.454 ( -1.532 -3.482 2.745) 4.691 19.695 ( 1.547 -0.391 8.688) 8.833 19.728 ( -1.405 -0.425 8.984) 9.103 19.794 ( 3.723 1.797 9.299) 10.177 19.917 ( -9.938 -1.626 17.801) 20.452 20.410 ( 15.694 -2.446 4.394) 16.480 20.779 ( -21.671 -8.629 0.499) 23.332 23.110 ( 6.916 -11.322 -0.595) 13.280 23.294 ( -11.887 -15.122 -0.870) 19.254 23.709 ( 12.182 14.453 -0.251) 18.903 23.922 ( -8.566 12.166 -0.505) 14.888 23.983 ( 2.226 2.415 -0.530) 3.327 24.038 ( -3.253 3.048 -0.206) 4.463 24.148 ( 1.593 -1.532 -1.073) 2.457 24.167 ( -0.039 -1.374 -0.334) 1.414 24.477 ( 0.322 -4.663 -4.748) 6.662 24.504 ( -1.704 -6.836 -3.534) 7.882 25.368 ( 8.033 -2.803 -3.955) 9.382 25.536 ( -8.749 -5.720 -1.368) 10.542 25.653 ( 5.535 3.511 -0.363) 6.565 25.708 ( 3.192 2.708 0.852) 4.272 25.738 ( -2.132 0.261 0.770) 2.282 25.764 ( -0.688 1.238 1.437) 2.018 25.886 ( 4.539 7.138 3.703) 9.235 26.023 ( -8.577 12.069 2.092) 14.953 26.441 ( 8.284 -7.578 -1.015) 11.273 26.486 ( 0.919 -1.341 -0.794) 1.809 26.597 ( 2.408 -1.206 -0.031) 2.694 26.726 ( -8.106 -4.753 -1.261) 9.481 27.071 ( 4.803 4.788 -6.689) 9.526 27.125 ( -0.897 4.181 -8.625) 9.627 27.328 ( 4.277 3.002 -2.137) 5.645 27.391 ( -0.813 5.659 -3.116) 6.511 27.562 ( 5.329 -1.494 2.907) 6.252 27.713 ( -8.036 6.308 1.181) 10.284 28.017 ( 8.623 -4.573 -6.087) 11.503 28.169 ( -6.541 -0.322 -6.749) 9.404 28.409 ( 4.109 -0.495 -0.999) 4.257 28.471 ( -2.440 -1.143 -1.890) 3.292 28.893 ( 3.242 -1.139 9.695) 10.286 28.984 ( -6.086 -3.269 10.887) 12.894 29.307 ( 1.523 0.280 2.597) 3.024 29.332 ( -1.002 -0.176 2.015) 2.257 30.174 ( 2.263 0.730 -1.491) 2.806 30.225 ( -2.680 0.070 -0.251) 2.693 30.387 ( -0.435 -2.138 -0.441) 2.226 30.392 ( -0.733 -2.368 -0.513) 2.531 32.696 ( 5.294 4.191 -1.320) 6.880 32.792 ( -4.348 4.199 -1.012) 6.129 33.036 ( 5.545 -2.540 -3.238) 6.906 33.144 ( -5.725 -3.470 -0.158) 6.696 46.924 ( 0.716 0.249 -0.846) 1.136 46.938 ( -0.699 -0.071 -0.862) 1.112 49.841 ( 0.498 -0.290 0.838) 1.017 49.851 ( -0.375 -0.297 0.519) 0.706 49.934 ( 0.396 0.283 0.766) 0.908 49.946 ( -0.869 -0.051 1.376) 1.628 79.842 ( 11.654 8.158 -1.129) 14.270 80.066 ( -10.517 8.135 -1.786) 13.416 80.935 ( 12.448 -9.713 -14.948) 21.742 81.180 ( -12.774 -11.181 -10.631) 20.030 84.430 ( 2.786 4.450 1.521) 5.466 84.447 ( 1.384 3.648 -0.169) 3.905 85.085 ( -0.181 -1.719 4.555) 4.872 85.126 ( -4.241 -2.623 6.616) 8.284 90.208 ( 0.697 0.970 -0.553) 1.316 90.222 ( -0.840 1.524 -0.593) 1.838 90.437 ( 8.328 1.224 -6.057) 10.370 90.578 ( -5.432 0.084 -10.553) 11.869 101.336 ( 0.134 0.046 0.021) 0.143 101.338 ( -0.117 -0.013 -0.116) 0.165 102.729 ( 2.512 -2.636 -0.401) 3.663 102.794 ( -4.140 -3.985 -0.944) 5.823 103.016 ( 2.203 3.155 -5.000) 6.309 103.038 ( -0.089 2.850 -4.359) 5.208 103.612 ( 3.771 1.337 1.026) 4.131 103.682 ( -3.469 -0.466 1.721) 3.901 ======================= Grid point 37 (12/30) ======================= q-point: ( 0.40 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -1.062 -1.062 -18.895) 18.954 1.318 ( -1.188 -1.188 -17.384) 17.465 2.028 ( 7.040 7.040 6.175) 11.715 2.031 ( 8.897 8.897 10.230) 16.216 2.319 ( -0.762 -0.762 0.194) 1.095 2.377 ( -4.895 -4.895 1.846) 7.165 2.448 ( 8.200 8.200 12.226) 16.851 2.690 ( -1.120 -1.120 12.828) 12.926 2.729 ( -6.844 -6.844 8.182) 12.674 2.814 ( -5.183 -5.183 7.271) 10.325 3.299 ( 4.356 4.356 6.766) 9.150 3.347 ( 0.142 0.142 7.918) 7.921 3.538 ( 5.225 5.225 -8.733) 11.440 3.552 ( 2.183 2.183 -7.235) 7.866 3.628 ( 1.067 1.067 -5.263) 5.475 3.702 ( -5.453 -5.453 -6.750) 10.249 3.791 ( -0.978 -0.978 0.512) 1.475 3.825 ( -3.981 -3.981 -4.134) 6.984 3.969 ( 1.150 1.150 -0.616) 1.740 4.060 ( -5.827 -5.827 0.671) 8.268 4.184 ( 4.371 4.371 0.999) 6.262 4.283 ( -0.516 -0.516 -0.371) 0.819 4.283 ( -0.274 -0.274 4.553) 4.570 4.343 ( 1.535 1.535 4.192) 4.721 4.348 ( -1.774 -1.774 1.694) 3.027 4.420 ( -4.587 -4.587 1.567) 6.674 4.583 ( 2.401 2.401 2.038) 3.961 4.626 ( -1.200 -1.200 4.179) 4.510 4.717 ( 2.409 2.409 -2.720) 4.360 4.744 ( -0.020 -0.020 -5.970) 5.970 4.841 ( 1.280 1.280 1.805) 2.556 4.868 ( -0.907 -0.907 -1.529) 1.996 5.000 ( 3.511 3.511 -1.154) 5.098 5.022 ( 2.099 2.099 2.940) 4.178 5.166 ( 3.647 3.647 -4.276) 6.699 5.256 ( -2.405 -2.405 -5.406) 6.387 5.256 ( 0.011 0.011 -3.894) 3.894 5.277 ( -0.363 -0.363 -5.118) 5.144 5.548 ( 6.334 6.334 -0.995) 9.013 5.635 ( 1.128 1.128 -2.666) 3.107 5.654 ( 3.143 3.143 2.228) 4.972 5.792 ( -3.539 -3.539 0.625) 5.043 5.834 ( 0.069 0.069 0.437) 0.447 5.858 ( -4.086 -4.086 1.763) 6.042 5.995 ( 1.096 1.096 0.614) 1.668 6.004 ( 0.873 0.873 2.182) 2.507 6.399 ( 3.270 3.270 -9.969) 10.989 6.443 ( 5.001 5.001 -3.953) 8.102 6.452 ( -1.827 -1.827 -8.825) 9.196 6.503 ( -1.369 -1.369 -2.917) 3.501 6.649 ( 0.893 0.893 -2.729) 3.007 6.682 ( -1.881 -1.881 -6.538) 7.059 6.879 ( 0.300 0.300 -1.376) 1.440 6.909 ( -0.950 -0.950 -3.089) 3.369 6.951 ( 1.267 1.267 -1.097) 2.101 7.043 ( 0.016 0.016 -2.176) 2.176 7.081 ( -1.542 -1.542 -3.721) 4.313 7.246 ( -10.369 -10.369 -4.495) 15.338 7.324 ( -1.723 -1.723 -0.903) 2.599 7.356 ( -4.546 -4.546 -0.195) 6.432 7.426 ( 2.310 2.310 -0.462) 3.300 7.475 ( -0.778 -0.778 1.648) 1.982 7.490 ( 0.675 0.675 0.266) 0.991 7.553 ( -3.188 -3.188 -0.142) 4.511 7.902 ( 7.878 7.878 -0.770) 11.168 7.918 ( 5.357 5.357 0.942) 7.635 8.017 ( -1.750 -1.750 2.474) 3.500 8.035 ( -0.023 -0.023 0.208) 0.210 8.189 ( -5.397 -5.397 0.221) 7.635 8.214 ( -5.120 -5.120 -1.694) 7.437 8.781 ( 4.229 4.229 -0.376) 5.992 8.811 ( 2.048 2.048 0.809) 3.007 8.996 ( 0.097 0.097 -0.952) 0.962 9.071 ( -2.451 -2.451 0.317) 3.481 9.176 ( -0.028 -0.028 5.718) 5.718 9.196 ( 3.056 3.056 6.862) 8.110 9.422 ( 8.476 8.476 2.718) 12.292 9.542 ( -0.693 -0.693 3.784) 3.908 9.808 ( 1.984 1.984 0.491) 2.848 9.931 ( -6.231 -6.231 1.952) 9.026 10.086 ( -1.496 -1.496 0.166) 2.122 10.162 ( -8.644 -8.644 0.552) 12.237 10.645 ( 11.336 11.336 -1.264) 16.082 10.896 ( -5.323 -5.323 -3.439) 8.277 11.060 ( -0.754 -0.754 -1.317) 1.694 11.206 ( -6.763 -6.763 -1.837) 9.739 11.530 ( 7.869 7.869 0.130) 11.129 11.621 ( -0.483 -0.483 1.296) 1.465 11.831 ( -1.422 -1.422 0.631) 2.108 11.876 ( -7.300 -7.300 -1.387) 10.416 12.603 ( 3.001 3.001 0.207) 4.249 12.641 ( 0.898 0.898 3.090) 3.341 12.886 ( 1.711 1.711 -0.522) 2.475 12.996 ( -7.317 -7.317 2.486) 10.642 14.368 ( 6.300 6.300 -1.878) 9.105 14.438 ( -0.314 -0.314 -2.048) 2.096 15.170 ( 4.688 4.688 -0.461) 6.645 15.305 ( -8.625 -8.625 -0.185) 12.199 15.678 ( 11.841 11.841 -4.385) 17.310 15.799 ( 0.279 0.279 -4.881) 4.897 16.885 ( -0.367 -0.367 -1.485) 1.573 16.945 ( -7.332 -7.332 -1.539) 10.483 18.267 ( 8.599 8.599 -4.006) 12.804 18.334 ( 6.696 6.696 -5.245) 10.825 18.682 ( 4.185 4.185 -1.056) 6.012 18.862 ( -9.431 -9.431 -0.276) 13.341 19.210 ( 4.587 4.587 6.884) 9.459 19.323 ( -5.727 -5.727 5.153) 9.600 19.377 ( -0.871 -0.871 4.144) 4.323 19.391 ( -1.790 -1.790 3.948) 4.690 19.696 ( 0.482 0.482 8.475) 8.503 19.712 ( -1.061 -1.061 9.096) 9.219 19.835 ( 2.218 2.218 10.861) 11.305 19.877 ( -2.237 -2.237 13.753) 14.112 20.429 ( 4.850 4.850 3.655) 7.772 20.583 ( -10.335 -10.335 2.635) 14.852 22.991 ( -1.003 -1.003 -0.679) 1.572 23.064 ( -8.271 -8.271 -0.820) 11.726 23.942 ( 8.340 8.340 0.378) 11.800 24.000 ( 0.527 0.527 -0.183) 0.768 24.087 ( 3.496 3.496 -1.165) 5.080 24.097 ( 2.310 2.310 -0.554) 3.314 24.134 ( 0.502 0.502 -0.574) 0.913 24.178 ( 1.724 1.724 0.059) 2.439 24.347 ( -5.736 -5.736 -2.407) 8.462 24.382 ( -5.655 -5.655 -2.825) 8.482 25.346 ( 1.214 1.214 -2.913) 3.382 25.417 ( -5.686 -5.686 -1.960) 8.277 25.705 ( 1.759 1.759 0.642) 2.570 25.729 ( -0.815 -0.815 1.056) 1.564 25.761 ( 2.277 2.277 0.265) 3.231 25.784 ( 0.101 0.101 0.293) 0.326 26.057 ( 9.849 9.849 2.559) 14.161 26.212 ( -0.804 -0.804 2.555) 2.797 26.326 ( 2.796 2.796 -1.837) 4.360 26.446 ( -3.944 -3.944 -0.980) 5.663 26.579 ( -0.223 -0.223 -0.069) 0.322 26.619 ( -4.916 -4.916 -0.544) 6.974 27.142 ( 2.324 2.324 -5.451) 6.365 27.164 ( 0.108 0.108 -6.222) 6.224 27.407 ( 4.516 4.516 0.046) 6.386 27.474 ( -1.273 -1.273 3.315) 3.772 27.600 ( 8.314 8.314 -8.412) 14.457 27.759 ( -4.901 -4.901 -7.611) 10.294 27.992 ( 4.563 4.563 -2.682) 6.988 28.110 ( -5.606 -5.606 -5.532) 9.667 28.423 ( 1.566 1.566 1.355) 2.596 28.450 ( -1.125 -1.125 0.647) 1.718 28.878 ( 0.166 0.166 9.733) 9.736 28.913 ( -3.371 -3.371 10.369) 11.412 29.316 ( 0.624 0.624 1.840) 2.041 29.327 ( -0.423 -0.423 1.685) 1.789 30.196 ( 1.469 1.469 -0.974) 2.294 30.220 ( -0.745 -0.745 -0.434) 1.139 30.348 ( -1.230 -1.230 -0.084) 1.742 30.352 ( -1.421 -1.421 0.307) 2.033 32.791 ( 5.132 5.132 -0.982) 7.324 32.854 ( 0.252 0.252 0.006) 0.356 32.998 ( 0.459 0.459 -3.774) 3.830 33.062 ( -4.623 -4.623 -1.685) 6.751 46.930 ( 0.318 0.318 -0.890) 0.997 46.935 ( -0.225 -0.225 -0.902) 0.957 49.839 ( 0.078 0.078 0.912) 0.919 49.844 ( -0.360 -0.360 0.810) 0.957 49.940 ( 0.264 0.264 0.666) 0.764 49.944 ( -0.160 -0.160 0.859) 0.888 80.040 ( 11.008 11.008 -1.531) 15.643 80.175 ( -0.218 -0.218 -1.420) 1.453 80.798 ( -0.780 -0.780 -11.429) 11.482 80.935 ( -12.416 -12.416 -9.633) 20.027 84.506 ( 2.540 2.540 1.665) 3.959 84.510 ( 2.060 2.060 0.770) 3.014 85.058 ( -0.481 -0.481 3.412) 3.479 85.076 ( -2.164 -2.164 3.589) 4.717 90.228 ( 0.976 0.976 -0.408) 1.440 90.239 ( 0.023 0.023 -0.370) 0.372 90.487 ( 3.634 3.634 -7.140) 8.797 90.554 ( -2.704 -2.704 -8.813) 9.607 101.337 ( 0.059 0.059 -0.032) 0.089 101.338 ( -0.038 -0.038 -0.084) 0.099 102.701 ( -0.038 -0.038 -0.272) 0.277 102.727 ( -2.612 -2.612 -0.510) 3.729 103.064 ( 1.578 1.578 -3.834) 4.436 103.073 ( 0.688 0.688 -3.891) 4.011 103.642 ( 1.560 1.560 0.616) 2.290 103.668 ( -1.064 -1.064 0.860) 1.734 ======================= Grid point 50 (13/30) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.000 0.000 -15.919) 15.919 1.124 ( 0.000 0.000 -15.919) 15.919 1.471 ( 0.000 0.000 28.415) 28.415 1.471 ( 0.000 0.000 28.415) 28.415 2.267 ( 0.000 0.000 44.607) 44.607 2.609 ( 0.000 0.000 -7.021) 7.021 2.755 ( 0.000 0.000 1.633) 1.633 2.930 ( 0.000 0.000 -4.035) 4.035 2.930 ( 0.000 0.000 -4.035) 4.035 3.032 ( 0.000 0.000 11.074) 11.074 3.053 ( 0.000 0.000 5.034) 5.034 3.157 ( 0.000 0.000 4.389) 4.389 3.157 ( 0.000 0.000 4.389) 4.389 3.630 ( 0.000 0.000 4.247) 4.247 3.634 ( 0.000 0.000 -11.138) 11.138 3.797 ( 0.000 0.000 -3.970) 3.970 3.797 ( 0.000 0.000 -3.970) 3.970 3.831 ( 0.000 0.000 -2.895) 2.895 3.831 ( 0.000 0.000 -2.895) 2.895 3.905 ( 0.000 0.000 10.856) 10.856 4.172 ( 0.000 0.000 4.447) 4.447 4.211 ( 0.000 0.000 3.523) 3.523 4.358 ( 0.000 0.000 5.317) 5.317 4.386 ( 0.000 0.000 -4.284) 4.284 4.386 ( 0.000 0.000 -4.284) 4.284 4.525 ( 0.000 0.000 -9.651) 9.651 4.592 ( 0.000 0.000 2.359) 2.359 4.651 ( 0.000 0.000 -0.788) 0.788 4.651 ( 0.000 0.000 -0.788) 0.788 4.720 ( 0.000 0.000 3.438) 3.438 4.970 ( 0.000 0.000 -2.789) 2.789 4.970 ( 0.000 0.000 -2.789) 2.789 4.982 ( 0.000 0.000 -3.319) 3.319 5.117 ( 0.000 0.000 7.414) 7.414 5.184 ( 0.000 0.000 -7.265) 7.265 5.184 ( 0.000 0.000 -7.265) 7.265 5.267 ( 0.000 0.000 0.022) 0.022 5.408 ( 0.000 0.000 -0.223) 0.223 5.408 ( 0.000 0.000 -0.223) 0.223 5.508 ( 0.000 0.000 -9.947) 9.947 5.561 ( 0.000 0.000 -2.907) 2.907 5.651 ( 0.000 0.000 0.644) 0.644 5.651 ( 0.000 0.000 0.644) 0.644 5.921 ( 0.000 0.000 -10.497) 10.497 6.120 ( 0.000 0.000 -1.615) 1.615 6.156 ( 0.000 0.000 7.810) 7.810 6.156 ( 0.000 0.000 7.810) 7.810 6.328 ( 0.000 0.000 -1.696) 1.696 6.328 ( 0.000 0.000 -1.696) 1.696 6.487 ( 0.000 0.000 -2.353) 2.353 6.517 ( 0.000 0.000 -7.052) 7.052 6.653 ( 0.000 0.000 -11.130) 11.130 6.702 ( 0.000 0.000 -3.011) 3.011 6.872 ( 0.000 0.000 -2.822) 2.822 7.009 ( 0.000 0.000 -1.178) 1.178 7.009 ( 0.000 0.000 -1.178) 1.178 7.275 ( 0.000 0.000 -6.182) 6.182 7.322 ( 0.000 0.000 -7.474) 7.474 7.332 ( 0.000 0.000 -4.955) 4.955 7.425 ( 0.000 0.000 -12.662) 12.662 7.425 ( 0.000 0.000 -2.047) 2.047 7.425 ( 0.000 0.000 -2.047) 2.047 7.450 ( 0.000 0.000 -0.749) 0.749 7.582 ( 0.000 0.000 -2.394) 2.394 7.741 ( 0.000 0.000 -6.701) 6.701 7.741 ( 0.000 0.000 -6.701) 6.701 8.094 ( 0.000 0.000 -0.550) 0.550 8.094 ( 0.000 0.000 -0.550) 0.550 8.185 ( 0.000 0.000 1.011) 1.011 8.299 ( 0.000 0.000 1.336) 1.336 8.465 ( 0.000 0.000 5.049) 5.049 8.465 ( 0.000 0.000 5.049) 5.049 8.808 ( 0.000 0.000 11.025) 11.025 9.082 ( 0.000 0.000 4.414) 4.414 9.322 ( 0.000 0.000 -0.745) 0.745 9.418 ( 0.000 0.000 -1.863) 1.863 9.418 ( 0.000 0.000 -1.863) 1.863 9.420 ( 0.000 0.000 5.061) 5.061 10.128 ( 0.000 0.000 -1.660) 1.660 10.210 ( 0.000 0.000 6.150) 6.150 10.210 ( 0.000 0.000 6.150) 6.150 10.629 ( 0.000 0.000 4.939) 4.939 10.912 ( 0.000 0.000 -0.632) 0.632 10.912 ( 0.000 0.000 -0.632) 0.632 11.011 ( 0.000 0.000 12.128) 12.128 11.111 ( 0.000 0.000 -2.427) 2.427 11.111 ( 0.000 0.000 -2.427) 2.427 11.467 ( 0.000 0.000 -0.775) 0.775 11.919 ( 0.000 0.000 -2.570) 2.570 12.002 ( 0.000 0.000 -2.841) 2.841 12.687 ( 0.000 0.000 -2.316) 2.316 12.970 ( 0.000 0.000 0.770) 0.770 12.970 ( 0.000 0.000 0.770) 0.770 13.269 ( 0.000 0.000 -1.440) 1.440 13.899 ( 0.000 0.000 -9.944) 9.944 14.629 ( 0.000 0.000 0.021) 0.021 14.629 ( 0.000 0.000 0.021) 0.021 14.692 ( 0.000 0.000 -0.518) 0.518 16.036 ( 0.000 0.000 0.033) 0.033 16.074 ( 0.000 0.000 -0.271) 0.271 16.074 ( 0.000 0.000 -0.271) 0.271 17.609 ( 0.000 0.000 -3.401) 3.401 17.609 ( 0.000 0.000 -3.401) 3.401 18.100 ( 0.000 0.000 -3.210) 3.210 18.166 ( 0.000 0.000 -5.733) 5.733 19.026 ( 0.000 0.000 10.936) 10.936 19.395 ( 0.000 0.000 2.996) 2.996 19.477 ( 0.000 0.000 1.959) 1.959 19.564 ( 0.000 0.000 7.146) 7.146 19.564 ( 0.000 0.000 7.146) 7.146 19.868 ( 0.000 0.000 4.067) 4.067 19.933 ( 0.000 0.000 13.644) 13.644 19.933 ( 0.000 0.000 13.644) 13.644 20.192 ( 0.000 0.000 6.761) 6.761 21.312 ( 0.000 0.000 -4.013) 4.013 21.436 ( 0.000 0.000 -0.992) 0.992 23.092 ( 0.000 0.000 0.269) 0.269 23.092 ( 0.000 0.000 0.269) 0.269 23.827 ( 0.000 0.000 -2.584) 2.584 23.827 ( 0.000 0.000 -2.584) 2.584 23.908 ( 0.000 0.000 -0.498) 0.498 24.125 ( 0.000 0.000 0.105) 0.105 24.125 ( 0.000 0.000 0.105) 0.105 24.216 ( 0.000 0.000 -0.567) 0.567 24.216 ( 0.000 0.000 -0.567) 0.567 24.459 ( 0.000 0.000 -2.353) 2.353 24.922 ( 0.000 0.000 -9.784) 9.784 25.391 ( 0.000 0.000 -0.931) 0.931 25.621 ( 0.000 0.000 2.120) 2.120 25.838 ( 0.000 0.000 2.367) 2.367 25.853 ( 0.000 0.000 0.819) 0.819 25.853 ( 0.000 0.000 0.819) 0.819 25.864 ( 0.000 0.000 8.081) 8.081 26.026 ( 0.000 0.000 0.164) 0.164 26.026 ( 0.000 0.000 0.164) 0.164 26.432 ( 0.000 0.000 -0.931) 0.931 26.532 ( 0.000 0.000 1.559) 1.559 26.637 ( 0.000 0.000 0.077) 0.077 26.838 ( 0.000 0.000 -5.961) 5.961 26.838 ( 0.000 0.000 -5.961) 5.961 27.184 ( 0.000 0.000 -2.422) 2.422 27.184 ( 0.000 0.000 -2.422) 2.422 27.728 ( 0.000 0.000 5.600) 5.600 27.728 ( 0.000 0.000 5.600) 5.600 28.131 ( 0.000 0.000 3.479) 3.479 28.281 ( 0.000 0.000 2.779) 2.779 28.281 ( 0.000 0.000 2.779) 2.779 28.451 ( 0.000 0.000 -3.182) 3.182 29.003 ( 0.000 0.000 8.142) 8.142 29.246 ( 0.000 0.000 2.513) 2.513 29.399 ( 0.000 0.000 2.844) 2.844 29.452 ( 0.000 0.000 3.297) 3.297 30.068 ( 0.000 0.000 -2.899) 2.899 30.357 ( 0.000 0.000 2.899) 2.899 30.377 ( 0.000 0.000 -2.737) 2.737 30.377 ( 0.000 0.000 -2.737) 2.737 32.510 ( 0.000 0.000 -1.361) 1.361 32.813 ( 0.000 0.000 -1.075) 1.075 32.813 ( 0.000 0.000 -1.075) 1.075 33.355 ( 0.000 0.000 -3.716) 3.716 46.882 ( 0.000 0.000 -1.136) 1.136 46.936 ( 0.000 0.000 -1.553) 1.553 49.858 ( 0.000 0.000 1.403) 1.403 49.858 ( 0.000 0.000 1.403) 1.403 49.941 ( 0.000 0.000 0.637) 0.637 50.034 ( 0.000 0.000 -0.891) 0.891 79.524 ( 0.000 0.000 0.333) 0.333 80.140 ( 0.000 0.000 -2.983) 2.983 80.140 ( 0.000 0.000 -2.983) 2.983 81.343 ( 0.000 0.000 -13.273) 13.273 84.339 ( 0.000 0.000 3.666) 3.666 84.339 ( 0.000 0.000 3.666) 3.666 85.139 ( 0.000 0.000 -1.989) 1.989 85.667 ( 0.000 0.000 -3.654) 3.654 90.146 ( 0.000 0.000 -2.545) 2.545 90.146 ( 0.000 0.000 -2.545) 2.545 90.190 ( 0.000 0.000 -0.163) 0.163 90.298 ( 0.000 0.000 -1.696) 1.696 101.334 ( 0.000 0.000 -0.392) 0.392 101.340 ( 0.000 0.000 0.430) 0.430 102.704 ( 0.000 0.000 -0.039) 0.039 102.704 ( 0.000 0.000 -0.039) 0.039 102.920 ( 0.000 0.000 -3.264) 3.264 102.920 ( 0.000 0.000 -3.264) 3.264 103.511 ( 0.000 0.000 2.201) 2.201 103.835 ( 0.000 0.000 -0.898) 0.898 ======================= Grid point 51 (14/30) ======================= q-point: ( 0.20 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 4.168 0.000 -16.657) 17.171 1.235 ( 8.639 0.000 -17.924) 19.897 1.538 ( 5.786 0.000 30.981) 31.517 1.655 ( 17.962 0.000 26.243) 31.801 2.482 ( -14.126 0.000 -0.468) 14.134 2.566 ( 16.620 0.000 17.504) 24.138 2.695 ( 7.861 0.000 8.752) 11.764 2.844 ( -6.917 0.000 -0.162) 6.919 2.956 ( 3.895 0.000 6.085) 7.225 2.978 ( -5.707 0.000 5.519) 7.939 3.132 ( 7.265 0.000 5.237) 8.956 3.210 ( 4.990 0.000 3.045) 5.845 3.270 ( 7.255 0.000 2.821) 7.784 3.540 ( -6.305 0.000 -0.680) 6.342 3.659 ( 2.202 0.000 -4.736) 5.223 3.751 ( -5.711 0.000 0.337) 5.721 3.791 ( 0.388 0.000 -2.123) 2.158 3.823 ( 1.832 0.000 -3.676) 4.107 3.936 ( 6.631 0.000 -2.565) 7.110 3.977 ( 4.965 0.000 2.979) 5.790 4.113 ( -4.296 0.000 -3.855) 5.772 4.204 ( -0.584 0.000 -0.552) 0.803 4.311 ( -2.598 0.000 3.121) 4.061 4.345 ( -0.595 0.000 -3.880) 3.925 4.427 ( 2.027 0.000 1.754) 2.681 4.514 ( -5.371 0.000 0.394) 5.385 4.576 ( -3.701 0.000 -0.968) 3.826 4.611 ( 3.186 0.000 -2.406) 3.992 4.758 ( 1.962 0.000 1.309) 2.359 4.791 ( 7.199 0.000 0.003) 7.199 4.852 ( -6.126 0.000 -1.512) 6.310 4.943 ( -0.528 0.000 -3.063) 3.108 4.994 ( -1.742 0.000 0.474) 1.805 5.070 ( -3.202 0.000 -1.464) 3.520 5.156 ( -2.590 0.000 0.839) 2.723 5.177 ( -2.084 0.000 0.882) 2.263 5.289 ( -3.025 0.000 -4.594) 5.501 5.312 ( -5.153 0.000 -0.262) 5.160 5.407 ( 4.570 0.000 -4.648) 6.518 5.446 ( -6.895 0.000 -3.495) 7.730 5.577 ( -0.955 0.000 -5.532) 5.614 5.691 ( 3.006 0.000 2.340) 3.809 5.778 ( 4.509 0.000 -5.541) 7.144 5.866 ( 0.622 0.000 -3.892) 3.942 5.919 ( -3.058 0.000 -0.297) 3.073 6.113 ( -6.152 0.000 1.902) 6.440 6.192 ( -5.421 0.000 1.424) 5.605 6.314 ( -0.469 0.000 -0.544) 0.718 6.360 ( 0.159 0.000 -4.252) 4.255 6.508 ( 1.423 0.000 -1.630) 2.164 6.545 ( -1.115 0.000 -5.055) 5.176 6.669 ( 0.036 0.000 -4.798) 4.798 6.747 ( 7.289 0.000 -4.878) 8.771 6.833 ( -1.902 0.000 -3.506) 3.988 7.016 ( -0.210 0.000 -1.864) 1.876 7.029 ( 0.749 0.000 -1.047) 1.287 7.196 ( -7.103 0.000 -4.047) 8.175 7.232 ( -3.798 0.000 -4.617) 5.979 7.281 ( -1.402 0.000 -4.183) 4.412 7.393 ( -2.807 0.000 -5.152) 5.867 7.439 ( 2.506 0.000 -5.541) 6.082 7.448 ( -0.442 0.000 -4.907) 4.927 7.563 ( 6.538 0.000 -1.704) 6.757 7.605 ( 4.884 0.000 -3.294) 5.891 7.787 ( 0.966 0.000 -4.049) 4.162 7.842 ( 7.496 0.000 -6.034) 9.623 7.996 ( -4.470 0.000 -0.900) 4.559 8.061 ( -11.491 0.000 1.165) 11.549 8.140 ( 2.713 0.000 -2.822) 3.914 8.230 ( 1.342 0.000 -1.564) 2.061 8.495 ( 3.193 0.000 4.960) 5.899 8.753 ( 14.440 0.000 4.211) 15.042 8.845 ( 6.365 0.000 8.900) 10.942 9.099 ( -12.170 0.000 3.401) 12.636 9.129 ( 1.921 0.000 4.795) 5.165 9.355 ( -5.858 0.000 2.047) 6.205 9.456 ( 3.586 0.000 -1.276) 3.806 9.529 ( 6.003 0.000 0.674) 6.041 10.012 ( -7.904 0.000 -0.103) 7.905 10.145 ( -9.139 0.000 4.788) 10.317 10.270 ( 1.240 0.000 5.335) 5.477 10.624 ( 0.015 0.000 5.069) 5.069 10.768 ( -7.753 0.000 2.539) 8.158 10.937 ( 4.016 0.000 -1.748) 4.380 10.996 ( -5.998 0.000 -1.333) 6.144 11.114 ( 4.876 0.000 4.561) 6.677 11.262 ( 11.155 0.000 -1.109) 11.210 11.543 ( 3.005 0.000 -1.401) 3.315 11.860 ( -3.978 0.000 -3.463) 5.275 12.055 ( 4.679 0.000 -3.399) 5.783 12.618 ( -6.727 0.000 -2.059) 7.035 12.742 ( -15.437 0.000 -0.663) 15.451 13.023 ( 4.560 0.000 2.055) 5.002 13.282 ( -2.969 0.000 1.962) 3.559 13.951 ( 6.363 0.000 -7.027) 9.480 14.455 ( -9.562 0.000 -1.528) 9.684 14.810 ( 15.725 0.000 -0.768) 15.744 14.870 ( 9.928 0.000 -0.298) 9.932 15.728 ( -14.800 0.000 -0.112) 14.801 16.012 ( -8.011 0.000 -2.703) 8.455 16.436 ( 20.952 0.000 -0.405) 20.956 17.492 ( -11.190 0.000 -3.599) 11.754 17.654 ( 4.635 0.000 -3.702) 5.932 18.110 ( -5.776 0.000 -5.537) 8.001 18.288 ( 17.972 0.000 -3.147) 18.245 19.101 ( 7.341 0.000 9.443) 11.961 19.283 ( -9.693 0.000 3.260) 10.227 19.487 ( 0.736 0.000 2.700) 2.799 19.560 ( -0.807 0.000 5.444) 5.504 19.579 ( -0.290 0.000 6.372) 6.379 19.874 ( 1.256 0.000 6.135) 6.262 19.928 ( -0.388 0.000 12.155) 12.161 19.953 ( 2.370 0.000 14.091) 14.289 20.263 ( 6.519 0.000 7.608) 10.019 20.970 ( -28.169 0.000 12.008) 30.622 21.233 ( -16.159 0.000 -1.479) 16.227 23.178 ( 8.259 0.000 -0.184) 8.261 23.205 ( 8.459 0.000 -1.536) 8.597 23.778 ( -5.569 0.000 -2.240) 6.003 23.783 ( -7.285 0.000 -2.188) 7.606 23.920 ( 1.490 0.000 -0.663) 1.631 24.067 ( -4.617 0.000 0.430) 4.637 24.128 ( 0.224 0.000 -1.379) 1.397 24.198 ( -1.345 0.000 -1.157) 1.775 24.253 ( 5.431 0.000 -5.295) 7.585 24.505 ( 1.066 0.000 -3.672) 3.823 25.042 ( 11.840 0.000 -7.458) 13.993 25.458 ( 6.184 0.000 -0.814) 6.238 25.641 ( 2.118 0.000 1.968) 2.891 25.770 ( -6.294 0.000 1.448) 6.458 25.815 ( -2.235 0.000 2.208) 3.142 25.835 ( -2.529 0.000 1.195) 2.797 25.889 ( 1.252 0.000 5.535) 5.675 26.010 ( -1.711 0.000 1.162) 2.068 26.240 ( 16.875 0.000 -4.654) 17.505 26.443 ( 1.128 0.000 -0.976) 1.492 26.572 ( 2.540 0.000 -0.458) 2.581 26.656 ( 3.895 0.000 -1.340) 4.119 26.814 ( -2.516 0.000 -5.381) 5.940 26.879 ( 3.330 0.000 -5.783) 6.673 27.187 ( 0.516 0.000 -3.195) 3.237 27.206 ( 2.033 0.000 -3.641) 4.170 27.718 ( -0.882 0.000 4.912) 4.991 27.723 ( -0.503 0.000 5.516) 5.539 28.076 ( -3.827 0.000 3.111) 4.932 28.214 ( -5.957 0.000 1.118) 6.061 28.336 ( 4.188 0.000 2.255) 4.756 28.462 ( 0.581 0.000 -1.472) 1.583 29.024 ( 2.169 0.000 8.091) 8.376 29.234 ( -1.692 0.000 2.844) 3.309 29.400 ( 0.023 0.000 3.094) 3.095 29.423 ( -2.093 0.000 4.817) 5.252 30.081 ( 1.433 0.000 -2.669) 3.029 30.296 ( -4.444 0.000 -0.355) 4.458 30.382 ( 0.443 0.000 -2.358) 2.399 30.399 ( 0.643 0.000 0.036) 0.644 32.541 ( 3.210 0.000 -1.308) 3.467 32.788 ( -2.585 0.000 -1.168) 2.837 32.874 ( 5.700 0.000 -1.964) 6.029 33.294 ( -5.811 0.000 -2.652) 6.388 46.886 ( 0.473 0.000 -1.169) 1.261 46.929 ( -0.607 0.000 -1.460) 1.581 49.861 ( 0.264 0.000 1.342) 1.367 49.863 ( 0.378 0.000 1.236) 1.292 49.942 ( 0.148 0.000 0.681) 0.697 50.011 ( -1.990 0.000 0.005) 1.990 79.583 ( 5.941 0.000 -0.055) 5.942 80.083 ( -5.767 0.000 -2.795) 6.409 80.339 ( 17.597 0.000 -9.534) 20.014 81.250 ( -9.146 0.000 -13.315) 16.154 84.366 ( 2.515 0.000 3.039) 3.945 84.379 ( 3.422 0.000 3.093) 4.613 85.135 ( 0.062 0.000 -0.909) 0.911 85.530 ( -11.757 0.000 1.422) 11.843 90.161 ( 1.114 0.000 -2.517) 2.752 90.168 ( 0.831 0.000 -2.081) 2.241 90.222 ( 3.584 0.000 -2.410) 4.319 90.335 ( 2.993 0.000 -5.283) 6.072 101.334 ( 0.047 0.000 -0.321) 0.324 101.339 ( -0.079 0.000 0.352) 0.361 102.718 ( 1.432 0.000 -0.184) 1.444 102.761 ( 4.821 0.000 -2.440) 5.403 102.890 ( -2.851 0.000 -2.692) 3.921 102.918 ( -0.343 0.000 -3.539) 3.556 103.547 ( 3.397 0.000 1.824) 3.855 103.799 ( -3.386 0.000 -0.070) 3.387 ======================= Grid point 52 (15/30) ======================= q-point: ( 0.40 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 4.562 0.000 -13.174) 13.942 1.321 ( -0.601 0.000 -10.897) 10.913 1.743 ( 16.067 0.000 14.446) 21.606 2.055 ( 8.377 0.000 12.392) 14.958 2.139 ( -4.654 0.000 12.261) 13.114 2.508 ( -16.836 0.000 11.351) 20.305 2.715 ( 1.731 0.000 -0.452) 1.790 2.817 ( -7.322 0.000 -1.016) 7.392 3.031 ( 7.462 0.000 4.518) 8.723 3.117 ( 2.219 0.000 10.835) 11.060 3.298 ( 7.734 0.000 5.640) 9.572 3.375 ( 6.176 0.000 1.302) 6.312 3.398 ( -3.551 0.000 3.469) 4.965 3.526 ( 22.397 0.000 9.069) 24.163 3.570 ( -4.154 0.000 2.932) 5.085 3.780 ( 5.667 0.000 -4.707) 7.367 3.810 ( 0.747 0.000 -4.888) 4.945 3.854 ( 1.233 0.000 -5.518) 5.655 3.940 ( -4.035 0.000 -4.024) 5.698 4.047 ( -5.667 0.000 -3.108) 6.464 4.107 ( 3.850 0.000 -2.144) 4.407 4.198 ( -2.337 0.000 0.969) 2.530 4.247 ( -7.974 0.000 -0.449) 7.987 4.304 ( -1.859 0.000 -3.901) 4.322 4.389 ( 4.652 0.000 -0.534) 4.683 4.477 ( -1.817 0.000 -0.328) 1.847 4.553 ( 1.456 0.000 4.621) 4.845 4.617 ( -3.901 0.000 0.397) 3.921 4.750 ( 4.324 0.000 -1.764) 4.670 4.823 ( 0.695 0.000 -0.702) 0.988 4.890 ( 0.493 0.000 0.194) 0.530 4.926 ( -5.103 0.000 1.820) 5.418 4.957 ( -2.443 0.000 1.349) 2.791 4.983 ( -6.380 0.000 2.877) 6.999 5.095 ( -1.115 0.000 2.414) 2.659 5.097 ( 0.352 0.000 -4.726) 4.739 5.217 ( -0.129 0.000 2.650) 2.653 5.287 ( -3.679 0.000 -1.650) 4.031 5.365 ( 1.411 0.000 -3.992) 4.234 5.461 ( -7.192 0.000 -5.053) 8.789 5.562 ( 11.354 0.000 -7.216) 13.453 5.742 ( 1.807 0.000 -1.380) 2.274 5.761 ( -0.769 0.000 -2.688) 2.796 5.863 ( -16.033 0.000 -6.502) 17.302 5.978 ( 6.804 0.000 0.965) 6.872 6.077 ( 8.217 0.000 -3.701) 9.012 6.105 ( -1.179 0.000 -0.144) 1.188 6.269 ( -7.406 0.000 -9.136) 11.761 6.325 ( 2.104 0.000 2.385) 3.181 6.425 ( -7.466 0.000 0.094) 7.467 6.576 ( 3.689 0.000 -1.916) 4.157 6.647 ( -2.943 0.000 -4.449) 5.334 6.806 ( 2.256 0.000 -5.824) 6.245 6.883 ( -2.487 0.000 -3.241) 4.085 6.985 ( 2.520 0.000 -2.735) 3.719 7.030 ( -0.557 0.000 -2.424) 2.487 7.175 ( 3.306 0.000 -4.950) 5.952 7.201 ( 1.562 0.000 -2.791) 3.198 7.258 ( -2.003 0.000 -2.995) 3.603 7.309 ( -5.633 0.000 -0.118) 5.634 7.476 ( 4.926 0.000 -5.279) 7.221 7.559 ( 5.719 0.000 -3.151) 6.530 7.581 ( -2.225 0.000 -3.097) 3.813 7.701 ( -5.029 0.000 1.032) 5.134 7.722 ( 4.099 0.000 -1.856) 4.500 7.851 ( -7.578 0.000 0.159) 7.579 7.983 ( 5.201 0.000 -3.724) 6.397 8.030 ( 1.907 0.000 -4.720) 5.091 8.194 ( 2.536 0.000 -5.322) 5.895 8.230 ( -1.045 0.000 -4.923) 5.033 8.590 ( 7.220 0.000 5.225) 8.912 8.784 ( -11.647 0.000 4.574) 12.513 8.920 ( 6.836 0.000 6.230) 9.249 9.057 ( -0.366 0.000 3.208) 3.229 9.231 ( 4.825 0.000 1.967) 5.211 9.258 ( 0.672 0.000 2.087) 2.192 9.532 ( 3.800 0.000 2.631) 4.622 9.604 ( -0.346 0.000 2.794) 2.815 9.882 ( -3.355 0.000 1.136) 3.542 9.943 ( -8.376 0.000 1.960) 8.603 10.280 ( 2.669 0.000 5.095) 5.752 10.440 ( -12.616 0.000 6.437) 14.164 10.806 ( 5.428 0.000 2.405) 5.937 10.902 ( -4.432 0.000 2.297) 4.992 11.096 ( 11.299 0.000 -2.223) 11.516 11.230 ( 4.487 0.000 0.905) 4.577 11.344 ( -1.094 0.000 -2.353) 2.595 11.477 ( -9.134 0.000 -2.297) 9.418 11.922 ( 10.971 0.000 -4.815) 11.981 12.102 ( -3.119 0.000 -4.166) 5.204 12.472 ( -4.626 0.000 -1.993) 5.037 12.520 ( -7.609 0.000 -2.085) 7.889 13.114 ( 4.661 0.000 4.126) 6.225 13.199 ( -4.344 0.000 4.459) 6.225 14.112 ( 9.201 0.000 -4.069) 10.060 14.283 ( -8.683 0.000 -3.060) 9.206 15.038 ( 7.712 0.000 0.139) 7.714 15.084 ( 7.147 0.000 -0.141) 7.149 15.556 ( 0.768 0.000 -1.784) 1.942 15.767 ( -15.629 0.000 -3.164) 15.946 16.843 ( 20.726 0.000 -1.310) 20.768 17.212 ( -17.373 0.000 -2.602) 17.567 17.782 ( 8.396 0.000 -4.361) 9.461 17.958 ( -9.308 0.000 -5.023) 10.576 18.692 ( 21.419 0.000 -2.208) 21.532 19.047 ( -15.132 0.000 1.326) 15.190 19.278 ( 10.134 0.000 5.559) 11.558 19.450 ( -6.532 0.000 3.169) 7.260 19.542 ( 0.738 0.000 3.974) 4.042 19.564 ( -1.010 0.000 6.080) 6.163 19.904 ( 1.227 0.000 9.149) 9.231 19.920 ( -0.519 0.000 10.584) 10.597 20.062 ( 9.885 0.000 15.879) 18.705 20.306 ( -10.277 0.000 14.553) 17.816 20.625 ( 2.524 0.000 10.172) 10.481 20.883 ( -18.339 0.000 2.951) 18.574 23.370 ( 10.409 0.000 -1.158) 10.474 23.385 ( 10.838 0.000 -0.610) 10.855 23.586 ( -11.241 0.000 -1.471) 11.337 23.613 ( -10.897 0.000 -1.441) 10.991 23.955 ( 2.041 0.000 -0.541) 2.111 23.999 ( -2.660 0.000 -0.174) 2.666 24.140 ( 1.045 0.000 -1.460) 1.796 24.167 ( -1.660 0.000 -1.323) 2.123 24.370 ( 5.908 0.000 -7.211) 9.322 24.469 ( -4.114 0.000 -5.922) 7.210 25.315 ( 14.954 0.000 -3.632) 15.389 25.559 ( -4.975 0.000 -1.121) 5.100 25.625 ( 0.742 0.000 0.365) 0.827 25.700 ( 1.973 0.000 0.811) 2.133 25.747 ( -4.158 0.000 1.154) 4.315 25.777 ( -3.131 0.000 1.247) 3.370 25.920 ( 2.056 0.000 5.196) 5.588 25.966 ( -2.574 0.000 3.461) 4.313 26.466 ( 3.427 0.000 -2.834) 4.447 26.474 ( 2.246 0.000 -2.637) 3.464 26.620 ( 5.132 0.000 -0.038) 5.132 26.737 ( -5.296 0.000 -2.426) 5.825 26.805 ( 8.425 0.000 -8.053) 11.655 26.908 ( -1.606 0.000 -6.098) 6.306 27.215 ( 2.322 0.000 -5.214) 5.708 27.240 ( 0.593 0.000 -5.741) 5.771 27.703 ( -0.325 0.000 3.872) 3.886 27.710 ( -0.743 0.000 4.813) 4.870 28.032 ( 0.117 0.000 1.670) 1.674 28.092 ( -5.662 0.000 0.084) 5.663 28.411 ( 3.310 0.000 1.363) 3.580 28.457 ( -1.341 0.000 0.276) 1.369 29.085 ( 4.099 0.000 7.378) 8.440 29.172 ( -4.450 0.000 5.218) 6.858 29.397 ( -0.022 0.000 4.594) 4.594 29.402 ( -0.352 0.000 4.124) 4.139 30.126 ( 3.314 0.000 -2.134) 3.941 30.205 ( -4.702 0.000 -1.428) 4.914 30.392 ( 0.517 0.000 -1.292) 1.392 30.401 ( -0.314 0.000 -0.209) 0.377 32.624 ( 4.977 0.000 -1.371) 5.163 32.718 ( -4.530 0.000 -1.334) 4.723 33.007 ( 7.717 0.000 -2.352) 8.068 33.158 ( -7.796 0.000 -1.992) 8.047 46.899 ( 0.786 0.000 -1.252) 1.478 46.915 ( -0.843 0.000 -1.347) 1.589 49.867 ( 0.267 0.000 1.184) 1.214 49.869 ( 0.132 0.000 1.085) 1.093 49.950 ( 0.758 0.000 0.803) 1.104 49.973 ( -1.708 0.000 0.770) 1.874 79.738 ( 9.734 0.000 -1.067) 9.792 79.931 ( -9.601 0.000 -2.136) 9.836 80.699 ( 18.223 0.000 -14.274) 23.148 81.016 ( -14.677 0.000 -13.935) 20.239 84.418 ( 2.310 0.000 2.129) 3.141 84.432 ( 1.245 0.000 2.153) 2.488 85.169 ( 4.176 0.000 2.058) 4.656 85.307 ( -10.056 0.000 4.353) 10.958 90.175 ( 0.303 0.000 -1.800) 1.825 90.176 ( 0.174 0.000 -1.614) 1.624 90.304 ( 4.340 0.000 -5.508) 7.013 90.361 ( -0.957 0.000 -7.726) 7.785 101.336 ( 0.078 0.000 -0.127) 0.149 101.337 ( -0.089 0.000 0.131) 0.159 102.758 ( 2.724 0.000 -0.651) 2.801 102.816 ( -2.591 0.000 -1.684) 3.090 102.857 ( 2.728 0.000 -4.267) 5.065 102.902 ( -1.476 0.000 -4.201) 4.453 103.628 ( 4.714 0.000 1.308) 4.892 103.719 ( -4.671 0.000 0.876) 4.753 ======================= Grid point 56 (16/30) ======================= q-point: ( 0.20 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -3.625 -3.625 -17.809) 18.532 1.307 ( -1.666 -1.666 -6.508) 6.921 1.646 ( 11.858 11.858 17.163) 23.996 1.821 ( 15.223 15.223 24.127) 32.336 2.478 ( -6.067 -6.067 -0.796) 8.617 2.544 ( -1.424 -1.424 -0.295) 2.035 2.740 ( -3.958 -3.958 6.243) 8.385 2.891 ( 13.256 13.256 25.141) 31.360 2.925 ( 0.510 0.510 1.063) 1.285 3.033 ( -0.700 -0.700 7.234) 7.301 3.123 ( 5.367 5.367 3.731) 8.458 3.238 ( 2.963 2.963 -1.996) 4.641 3.364 ( 7.232 7.232 6.541) 12.140 3.543 ( -3.497 -3.497 2.178) 5.403 3.599 ( -0.941 -0.941 -6.564) 6.698 3.733 ( 0.250 0.250 1.852) 1.886 3.762 ( -3.334 -3.334 -6.023) 7.649 3.874 ( 0.493 0.493 -4.661) 4.713 3.915 ( 1.209 1.209 2.210) 2.794 4.022 ( 3.036 3.036 0.752) 4.358 4.140 ( 0.586 0.586 -6.345) 6.399 4.186 ( 0.639 0.639 -1.391) 1.658 4.318 ( -3.590 -3.590 1.506) 5.296 4.336 ( 0.142 0.142 -0.426) 0.471 4.383 ( 0.565 0.565 -0.295) 0.852 4.533 ( 0.508 0.508 0.355) 0.802 4.572 ( -2.356 -2.356 -1.607) 3.699 4.601 ( 0.417 0.417 -0.419) 0.723 4.747 ( -4.753 -4.753 0.263) 6.727 4.769 ( 0.868 0.868 -2.799) 3.056 4.846 ( 1.798 1.798 2.145) 3.326 4.948 ( -3.005 -3.005 0.976) 4.360 4.978 ( 2.481 2.481 -0.452) 3.537 5.061 ( -2.101 -2.101 3.743) 4.779 5.141 ( -4.125 -4.125 7.248) 9.304 5.150 ( -3.935 -3.935 -11.449) 12.730 5.271 ( 0.757 0.757 -0.408) 1.145 5.283 ( -0.546 -0.546 -4.677) 4.740 5.377 ( -2.298 -2.298 -2.553) 4.133 5.491 ( 3.268 3.268 -4.660) 6.563 5.530 ( -3.184 -3.184 -6.787) 8.145 5.745 ( 2.246 2.246 -0.613) 3.235 5.806 ( 2.061 2.061 0.449) 2.949 5.891 ( 1.901 1.901 -3.594) 4.488 5.935 ( 3.576 3.576 -5.838) 7.724 6.105 ( -4.732 -4.732 -2.176) 7.037 6.144 ( 0.578 0.578 5.520) 5.580 6.296 ( -3.099 -3.099 -0.203) 4.387 6.352 ( -1.532 -1.532 -7.074) 7.398 6.482 ( -1.358 -1.358 -1.742) 2.593 6.568 ( 0.447 0.447 -6.808) 6.837 6.686 ( -1.479 -1.479 -0.228) 2.104 6.758 ( 4.148 4.148 -4.244) 7.241 6.832 ( -0.175 -0.175 -3.764) 3.772 6.984 ( -0.870 -0.870 -2.954) 3.200 7.014 ( -2.729 -2.729 -1.320) 4.079 7.179 ( -3.938 -3.938 -3.651) 6.659 7.221 ( 0.026 0.026 -4.021) 4.021 7.271 ( 0.490 0.490 -4.334) 4.389 7.399 ( -1.098 -1.098 -5.037) 5.271 7.406 ( -1.567 -1.567 -0.740) 2.337 7.518 ( 4.181 4.181 -3.719) 6.985 7.522 ( 2.315 2.315 -4.315) 5.417 7.625 ( -0.981 -0.981 -3.565) 3.825 7.770 ( 0.233 0.233 -0.048) 0.333 7.834 ( -5.353 -5.353 -2.217) 7.888 8.008 ( 0.471 0.471 -1.944) 2.055 8.049 ( 1.119 1.119 -1.830) 2.420 8.094 ( 1.149 1.149 -2.069) 2.631 8.252 ( 0.622 0.622 -4.682) 4.763 8.592 ( 5.339 5.339 3.744) 8.428 8.832 ( -0.048 -0.048 8.263) 8.264 8.908 ( 13.092 13.092 2.021) 18.625 9.078 ( -2.846 -2.846 3.899) 5.604 9.107 ( -0.284 -0.284 4.754) 4.771 9.377 ( -0.188 -0.188 4.313) 4.322 9.450 ( -1.652 -1.652 -1.230) 2.641 9.549 ( 4.886 4.886 2.729) 7.429 9.950 ( -8.965 -8.965 -0.800) 12.703 10.127 ( -3.207 -3.207 4.373) 6.301 10.160 ( -2.637 -2.637 2.991) 4.781 10.582 ( -7.495 -7.495 3.430) 11.141 10.664 ( -7.565 -7.565 3.734) 11.331 11.028 ( 5.525 5.525 -2.752) 8.283 11.060 ( -0.457 -0.457 -1.482) 1.616 11.128 ( 2.798 2.798 0.422) 3.979 11.191 ( 3.320 3.320 2.874) 5.505 11.629 ( 3.492 3.492 -0.112) 4.939 11.833 ( -1.347 -1.347 -3.199) 3.723 12.050 ( -0.937 -0.937 -4.119) 4.327 12.577 ( -3.665 -3.665 -1.972) 5.546 12.786 ( -6.494 -6.494 1.313) 9.278 12.830 ( -1.360 -1.360 0.215) 1.936 13.331 ( -1.481 -1.481 4.105) 4.608 14.009 ( 6.775 6.775 -5.320) 10.960 14.430 ( -3.654 -3.654 -2.523) 5.750 14.856 ( 9.037 9.037 -0.967) 12.817 15.059 ( 13.156 13.156 -1.564) 18.670 15.743 ( -3.780 -3.780 -2.803) 6.036 15.772 ( -13.080 -13.080 -0.286) 18.500 16.625 ( 12.605 12.605 -1.780) 17.915 17.316 ( -11.759 -11.759 -2.927) 16.885 17.833 ( 10.252 10.252 -5.138) 15.382 18.085 ( -2.599 -2.599 -5.404) 6.536 18.363 ( 9.529 9.529 -2.538) 13.713 19.154 ( 5.337 5.337 8.458) 11.336 19.211 ( -7.384 -7.384 2.491) 10.735 19.493 ( 0.456 0.456 3.398) 3.459 19.543 ( -1.036 -1.036 6.987) 7.139 19.564 ( -2.613 -2.613 3.372) 5.003 19.896 ( 2.107 2.107 7.414) 7.991 19.917 ( 0.172 0.172 13.196) 13.198 19.982 ( 2.220 2.220 13.666) 14.021 20.319 ( 5.579 5.579 7.497) 10.884 20.726 ( -19.607 -19.607 16.878) 32.461 21.117 ( -12.266 -12.266 -0.166) 17.347 23.045 ( -2.062 -2.062 -0.262) 2.929 23.452 ( 13.518 13.518 -1.009) 19.144 23.521 ( -14.038 -14.038 -1.766) 19.931 23.926 ( 1.232 1.232 -0.691) 1.875 23.949 ( 3.949 3.949 -2.685) 6.197 24.065 ( 0.127 0.127 -0.500) 0.531 24.143 ( -2.011 -2.011 -0.779) 2.948 24.154 ( -0.128 -0.128 0.049) 0.188 24.314 ( 2.866 2.866 -6.694) 7.825 24.466 ( -2.906 -2.906 -3.843) 5.627 25.101 ( 6.486 6.486 -6.648) 11.328 25.520 ( 5.722 5.722 -0.700) 8.122 25.668 ( 2.668 2.668 1.627) 4.109 25.695 ( -7.175 -7.175 0.799) 10.178 25.805 ( -1.812 -1.812 1.111) 2.792 25.818 ( -0.524 -0.524 2.723) 2.822 25.915 ( 2.013 2.013 4.160) 5.041 26.139 ( 4.507 4.507 -0.341) 6.383 26.215 ( 3.924 3.924 -1.987) 5.895 26.450 ( 0.689 0.689 -0.917) 1.338 26.589 ( 0.203 0.203 -0.390) 0.485 26.732 ( 7.917 7.917 -6.197) 12.796 26.785 ( -3.134 -3.134 -3.744) 5.801 26.915 ( 3.044 3.044 -6.823) 8.068 27.199 ( 1.480 1.480 -3.709) 4.259 27.233 ( 2.720 2.720 -4.657) 6.040 27.653 ( -2.993 -2.993 4.898) 6.474 27.799 ( 3.781 3.781 4.576) 7.038 27.980 ( -6.911 -6.911 1.818) 9.942 28.211 ( -3.462 -3.462 0.727) 4.950 28.354 ( 3.208 3.208 1.953) 4.940 28.473 ( 0.578 0.578 -0.143) 0.830 29.035 ( 1.222 1.222 8.114) 8.295 29.215 ( -2.232 -2.232 3.335) 4.592 29.399 ( -0.106 -0.106 3.210) 3.213 29.405 ( -1.277 -1.277 5.573) 5.859 30.094 ( 1.451 1.451 -2.395) 3.153 30.275 ( -2.418 -2.418 -0.395) 3.442 30.366 ( -0.594 -0.594 -2.255) 2.407 30.402 ( -0.295 -0.295 0.207) 0.465 32.577 ( 3.506 3.506 -1.377) 5.146 32.827 ( 0.634 0.634 -0.804) 1.204 32.862 ( 1.852 1.852 -2.918) 3.921 33.241 ( -5.098 -5.098 -2.156) 7.525 46.890 ( 0.401 0.401 -1.204) 1.331 46.925 ( -0.445 -0.445 -1.426) 1.559 49.860 ( 0.081 0.081 1.368) 1.372 49.867 ( 0.232 0.232 1.118) 1.165 49.943 ( 0.190 0.190 0.696) 0.746 49.996 ( -1.354 -1.354 0.413) 1.959 79.645 ( 6.387 6.387 -0.435) 9.043 80.139 ( -0.059 -0.059 -2.652) 2.654 80.369 ( 7.367 7.367 -12.209) 16.050 81.155 ( -9.356 -9.356 -13.050) 18.584 84.399 ( 3.025 3.025 2.121) 4.775 84.419 ( 3.576 3.576 3.097) 5.930 85.127 ( -0.455 -0.455 -0.206) 0.675 85.432 ( -8.765 -8.765 3.521) 12.886 90.172 ( 0.773 0.773 -1.852) 2.151 90.208 ( 2.923 2.923 -4.360) 6.007 90.216 ( 0.589 0.589 -1.054) 1.344 90.363 ( 1.863 1.863 -7.671) 8.110 101.335 ( 0.039 0.039 -0.265) 0.270 101.338 ( -0.055 -0.055 0.282) 0.292 102.700 ( -0.174 -0.174 -0.181) 0.306 102.829 ( 4.737 4.737 -3.651) 7.630 102.837 ( -3.576 -3.576 -2.239) 5.531 102.945 ( 1.107 1.107 -3.703) 4.020 103.573 ( 2.568 2.568 1.538) 3.944 103.772 ( -2.609 -2.609 0.339) 3.705 ======================= Grid point 57 (17/30) ======================= q-point: ( 0.40 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 5.472 -12.442 -15.540) 20.645 1.208 ( -7.266 -10.991 -8.027) 15.429 1.907 ( 14.242 12.979 9.340) 21.414 2.124 ( 4.563 6.592 12.064) 14.485 2.273 ( -0.399 10.439 11.176) 15.298 2.528 ( -11.982 0.530 8.787) 14.868 2.664 ( 6.294 -3.551 2.189) 7.551 2.852 ( -10.989 3.736 6.443) 13.275 3.006 ( 6.819 -1.853 4.794) 8.539 3.092 ( 1.058 -2.966 8.514) 9.078 3.297 ( 6.241 0.069 2.057) 6.572 3.344 ( 6.000 -0.548 -1.588) 6.231 3.413 ( -5.074 0.757 2.951) 5.919 3.508 ( -4.180 -2.056 2.588) 5.329 3.606 ( 9.110 0.530 4.122) 10.013 3.727 ( -0.189 -7.743 -4.479) 8.947 3.792 ( 2.821 -1.750 -3.134) 4.565 3.839 ( -2.743 -0.106 0.881) 2.883 3.981 ( 6.880 3.930 -4.844) 9.287 4.067 ( 2.661 2.494 1.007) 3.783 4.109 ( -2.980 2.784 -5.201) 6.609 4.211 ( -6.276 -1.526 1.937) 6.743 4.270 ( 4.253 4.061 -3.311) 6.748 4.334 ( -2.991 1.306 -0.886) 3.382 4.403 ( 3.570 2.077 1.120) 4.279 4.482 ( -1.411 0.611 0.331) 1.573 4.579 ( 1.284 1.747 2.540) 3.339 4.646 ( -2.616 0.470 1.081) 2.870 4.683 ( 3.781 -4.762 -1.918) 6.376 4.766 ( -2.038 -4.466 0.144) 4.911 4.863 ( -0.933 -1.492 -0.204) 1.772 4.886 ( -1.593 -1.410 0.331) 2.153 4.966 ( -5.368 -0.701 1.788) 5.701 4.983 ( -4.285 2.453 -0.139) 4.939 5.080 ( 2.544 -0.212 1.217) 2.828 5.144 ( 0.420 1.321 -2.611) 2.956 5.229 ( -1.128 -1.627 -0.958) 2.199 5.292 ( -3.204 -1.804 -1.716) 4.058 5.377 ( 4.219 4.946 -3.794) 7.528 5.465 ( -3.661 1.644 -6.280) 7.453 5.587 ( 7.705 2.071 -5.745) 9.831 5.752 ( -4.405 0.770 -3.443) 5.643 5.805 ( 0.949 3.733 -1.980) 4.331 5.895 ( -8.323 2.145 -3.361) 9.229 5.990 ( 6.072 0.932 1.539) 6.333 6.092 ( -2.975 0.140 3.535) 4.622 6.117 ( 5.404 1.429 -8.193) 9.918 6.256 ( -5.698 -0.741 -9.213) 10.858 6.325 ( 4.768 0.413 -0.094) 4.787 6.439 ( -4.729 -0.205 -2.220) 5.228 6.571 ( 0.565 0.687 -2.463) 2.619 6.615 ( -3.564 -1.189 -2.632) 4.587 6.819 ( 2.220 0.497 -4.194) 4.771 6.875 ( 0.208 -1.219 -2.152) 2.482 6.957 ( 0.025 -2.206 -1.517) 2.677 6.995 ( -0.498 -2.609 -2.462) 3.621 7.122 ( 2.732 -5.068 -4.562) 7.346 7.222 ( -2.327 0.251 -5.460) 5.941 7.295 ( 0.919 2.887 -1.859) 3.555 7.334 ( -3.961 1.574 -1.401) 4.487 7.440 ( 3.396 -5.582 -2.274) 6.918 7.514 ( -2.360 -1.361 -2.200) 3.502 7.562 ( 1.572 -1.239 -1.384) 2.433 7.627 ( -2.731 -7.461 -0.650) 7.972 7.742 ( 3.197 2.795 -0.933) 4.348 7.818 ( -1.283 2.295 -0.446) 2.667 8.006 ( 3.019 1.270 -2.236) 3.966 8.078 ( -1.102 1.035 -2.614) 3.020 8.164 ( 4.045 -0.382 -3.804) 5.566 8.231 ( -2.589 -0.258 -4.200) 4.941 8.688 ( 5.498 6.050 2.021) 8.421 8.793 ( -4.164 1.330 3.199) 5.417 9.023 ( 0.432 6.759 3.098) 7.447 9.066 ( -0.047 -2.374 1.222) 2.670 9.237 ( 9.571 4.977 4.376) 11.641 9.303 ( -2.710 4.466 4.319) 6.778 9.460 ( 1.379 -5.185 4.531) 7.022 9.564 ( -6.644 -0.473 3.767) 7.652 9.891 ( 7.693 -1.188 0.207) 7.787 10.063 ( -7.611 4.298 1.360) 8.846 10.127 ( 3.763 -8.585 2.860) 9.800 10.329 ( -15.189 -8.213 3.483) 17.615 10.661 ( 6.500 -10.152 1.340) 12.129 10.845 ( -11.224 -2.595 0.244) 11.522 11.193 ( 4.416 -6.038 -1.807) 7.696 11.232 ( 1.153 -0.220 -0.485) 1.270 11.342 ( 13.234 9.072 -1.113) 16.084 11.575 ( -9.008 6.624 0.049) 11.181 11.875 ( 5.968 -2.874 -2.037) 6.930 11.999 ( -5.028 -9.154 -3.402) 10.984 12.517 ( -1.200 3.085 -1.767) 3.753 12.575 ( -7.637 6.971 -0.465) 10.351 12.997 ( 11.224 -8.285 2.957) 14.261 13.209 ( -9.835 -3.309 4.679) 11.383 14.178 ( 9.347 6.546 -3.389) 11.904 14.332 ( -6.413 4.055 -3.099) 8.196 15.072 ( 11.805 4.151 -0.678) 12.532 15.248 ( -0.543 12.706 -1.461) 12.801 15.531 ( 0.148 -3.929 -2.079) 4.447 15.685 ( -8.095 -4.049 -3.825) 9.826 16.858 ( 12.032 0.296 -1.962) 12.194 17.089 ( -11.891 -10.382 -2.628) 16.003 17.955 ( 3.555 15.034 -4.874) 16.199 18.020 ( -3.660 6.194 -4.940) 8.727 18.666 ( 19.273 -2.532 -2.307) 19.575 19.002 ( -14.471 -5.050 0.235) 15.329 19.291 ( 8.274 1.377 5.409) 9.981 19.445 ( -6.941 -0.679 3.061) 7.616 19.520 ( 0.564 -1.990 4.554) 5.002 19.534 ( -0.666 -2.581 5.944) 6.515 19.927 ( 1.032 1.915 11.426) 11.631 19.935 ( 0.476 1.564 11.543) 11.658 20.070 ( 8.215 0.957 15.086) 17.204 20.301 ( -14.047 -1.404 16.135) 21.439 20.549 ( 9.546 -5.233 8.785) 13.989 20.821 ( -16.500 -6.324 3.902) 18.096 23.094 ( 6.369 -11.263 -0.913) 12.971 23.270 ( -11.546 -15.160 -1.392) 19.107 23.704 ( 12.506 15.698 -0.248) 20.072 23.906 ( -7.042 12.609 -1.047) 14.480 23.968 ( 2.342 1.546 -0.793) 2.916 24.033 ( -4.201 3.081 -0.216) 5.214 24.122 ( 1.770 -1.289 -1.357) 2.576 24.154 ( -1.099 -0.672 -0.883) 1.561 24.355 ( 2.643 -1.667 -6.207) 6.949 24.414 ( -2.957 -5.468 -4.863) 7.893 25.283 ( 11.616 -2.243 -3.807) 12.429 25.510 ( -11.135 -6.136 -0.979) 12.752 25.645 ( 6.058 3.354 -0.327) 6.933 25.722 ( 0.922 2.250 0.499) 2.482 25.760 ( -1.382 0.690 1.284) 2.009 25.795 ( -2.182 0.750 1.544) 2.777 25.972 ( 4.151 5.378 3.843) 7.805 26.068 ( -5.509 9.542 1.921) 11.184 26.408 ( 7.891 -5.625 -2.159) 9.928 26.464 ( 0.243 -0.928 -1.344) 1.651 26.598 ( 2.271 -1.406 0.230) 2.681 26.695 ( -5.988 -3.973 -1.590) 7.360 26.885 ( 6.332 6.225 -9.151) 12.751 26.950 ( -0.405 3.407 -7.701) 8.431 27.249 ( 3.327 3.533 -5.177) 7.096 27.283 ( 0.949 4.713 -6.234) 7.872 27.636 ( 2.607 -4.173 4.001) 6.342 27.756 ( -7.914 0.662 2.627) 8.365 27.966 ( 5.803 -3.814 1.005) 7.017 28.099 ( -7.099 -0.962 -0.143) 7.165 28.426 ( 3.336 1.630 1.846) 4.146 28.469 ( -1.157 1.012 1.216) 1.960 29.076 ( 3.111 -0.802 7.528) 8.185 29.149 ( -4.139 -2.257 5.566) 7.295 29.392 ( -0.014 -0.465 5.017) 5.038 29.396 ( -0.283 -0.443 3.949) 3.983 30.138 ( 3.134 1.263 -1.835) 3.845 30.209 ( -3.983 0.299 -1.180) 4.165 30.370 ( 0.742 -1.861 -1.065) 2.269 30.388 ( -0.993 -1.373 -0.027) 1.695 32.665 ( 5.292 4.042 -1.523) 6.831 32.765 ( -4.781 4.495 -1.474) 6.726 32.975 ( 7.292 -3.151 -2.502) 8.328 33.118 ( -7.264 -3.997 -1.997) 8.528 46.901 ( 0.648 0.191 -1.284) 1.451 46.914 ( -0.666 -0.120 -1.363) 1.522 49.864 ( 0.291 -0.146 1.263) 1.304 49.869 ( -0.112 -0.079 1.115) 1.123 49.951 ( 0.646 0.138 0.751) 1.000 49.969 ( -1.250 -0.375 0.760) 1.510 79.813 ( 10.487 7.448 -1.525) 12.953 80.018 ( -9.947 7.968 -2.609) 13.009 80.624 ( 15.813 -6.863 -13.428) 21.851 80.920 ( -14.439 -9.378 -13.034) 21.594 84.460 ( 2.663 3.893 1.642) 4.994 84.476 ( 1.405 4.009 2.216) 4.792 85.145 ( 3.103 -2.101 1.995) 4.245 85.257 ( -8.226 -4.698 4.239) 10.378 90.188 ( 0.767 1.251 -1.478) 2.082 90.201 ( -0.668 2.107 -1.544) 2.696 90.301 ( 4.696 -0.009 -6.012) 7.629 90.368 ( -1.759 0.273 -8.359) 8.547 101.336 ( 0.063 0.017 -0.110) 0.128 101.337 ( -0.069 -0.015 0.099) 0.121 102.718 ( 1.916 -2.314 -0.578) 3.060 102.769 ( -3.272 -3.464 -1.339) 4.949 102.909 ( 3.219 3.913 -4.462) 6.752 102.948 ( -0.853 2.857 -4.156) 5.115 103.636 ( 3.747 0.836 1.110) 3.996 103.709 ( -3.735 -0.977 0.824) 3.947 ======================= Grid point 62 (18/30) ======================= q-point: ( 0.40 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -2.176 -2.176 -17.460) 17.729 0.995 ( -9.186 -9.186 -13.595) 18.804 2.149 ( 10.998 10.998 7.578) 17.302 2.256 ( 3.763 3.763 10.002) 11.330 2.371 ( 0.732 0.732 5.347) 5.447 2.479 ( -6.463 -6.463 6.793) 11.388 2.717 ( 11.236 11.236 12.840) 20.429 2.949 ( -2.085 -2.085 11.720) 12.086 2.959 ( -3.781 -3.781 11.885) 13.032 2.992 ( -0.136 -0.136 8.502) 8.504 3.334 ( 2.208 2.208 -8.655) 9.201 3.365 ( 4.388 4.388 -3.437) 7.094 3.396 ( -2.612 -2.612 -5.756) 6.839 3.516 ( 0.762 0.762 7.314) 7.393 3.532 ( -7.206 -7.206 -8.050) 12.987 3.585 ( -2.959 -2.959 2.853) 5.064 3.755 ( -1.032 -1.032 -0.685) 1.612 3.782 ( -3.858 -3.858 0.606) 5.489 4.029 ( 1.812 1.812 3.133) 4.047 4.111 ( -4.894 -4.894 3.208) 7.629 4.183 ( 6.736 6.736 -3.108) 10.021 4.225 ( 2.132 2.132 -4.890) 5.745 4.316 ( 1.779 1.779 -0.854) 2.657 4.356 ( -0.871 -0.871 -0.224) 1.252 4.438 ( 1.491 1.491 4.003) 4.524 4.474 ( -1.505 -1.505 2.600) 3.360 4.598 ( 2.500 2.500 -5.581) 6.606 4.633 ( 0.680 0.680 2.570) 2.744 4.683 ( -0.103 -0.103 0.175) 0.227 4.690 ( -2.275 -2.275 -0.432) 3.246 4.859 ( 1.167 1.167 0.720) 1.801 4.886 ( -0.003 -0.003 0.617) 0.617 4.978 ( 1.870 1.870 1.901) 3.256 5.022 ( 1.630 1.630 -6.825) 7.204 5.087 ( 0.002 0.002 2.775) 2.775 5.153 ( 1.985 1.985 -4.269) 5.109 5.174 ( -5.077 -5.077 -2.704) 7.673 5.215 ( -3.651 -3.651 -3.309) 6.132 5.486 ( 3.667 3.667 -6.581) 8.379 5.505 ( 1.302 1.302 -9.642) 9.816 5.669 ( 7.451 7.451 -1.444) 10.636 5.805 ( 1.891 1.891 1.891) 3.275 5.811 ( -1.330 -1.330 -1.932) 2.696 5.914 ( -3.693 -3.693 4.218) 6.714 6.001 ( 2.064 2.064 -1.622) 3.339 6.058 ( -2.205 -2.205 2.268) 3.856 6.149 ( 2.079 2.079 -12.699) 13.035 6.211 ( -3.800 -3.800 -13.014) 14.080 6.379 ( 4.404 4.404 -1.853) 6.498 6.427 ( -0.725 -0.725 -3.604) 3.747 6.580 ( 0.748 0.748 -1.266) 1.650 6.611 ( -1.559 -1.559 0.026) 2.205 6.845 ( 0.837 0.837 -2.527) 2.791 6.855 ( 0.919 0.919 -0.783) 1.517 6.920 ( 0.187 0.187 -1.367) 1.393 6.987 ( 0.957 0.957 -3.038) 3.326 7.009 ( -3.419 -3.419 -3.195) 5.795 7.142 ( -8.847 -8.847 -4.652) 13.348 7.300 ( 0.033 0.033 -1.445) 1.446 7.336 ( -2.834 -2.834 -1.606) 4.318 7.410 ( 3.528 3.528 -1.171) 5.124 7.496 ( -0.805 -0.805 -0.132) 1.146 7.501 ( -2.582 -2.582 0.187) 3.656 7.545 ( -1.980 -1.980 -1.039) 2.987 7.875 ( 8.798 8.798 -1.583) 12.543 7.923 ( 6.330 6.330 -0.160) 8.953 8.020 ( -0.306 -0.306 -1.640) 1.696 8.055 ( -1.084 -1.084 0.803) 1.731 8.152 ( -2.473 -2.473 -4.060) 5.358 8.180 ( -4.933 -4.933 -1.449) 7.125 8.777 ( 4.166 4.166 -0.203) 5.896 8.829 ( 0.734 0.734 0.627) 1.213 8.970 ( -2.385 -2.385 -1.054) 3.534 9.035 ( -5.552 -5.552 -1.874) 8.072 9.367 ( 1.755 1.755 9.928) 10.233 9.383 ( 2.453 2.453 9.692) 10.295 9.484 ( 11.199 11.199 2.759) 16.077 9.653 ( 0.047 0.047 6.466) 6.467 9.788 ( 2.839 2.839 -2.481) 4.720 9.968 ( -7.679 -7.679 1.557) 10.971 10.087 ( -2.400 -2.400 -0.040) 3.394 10.175 ( -9.949 -9.949 0.557) 14.081 10.616 ( 8.226 8.226 -1.166) 11.691 10.824 ( -6.018 -6.018 -2.935) 9.003 11.021 ( -0.923 -0.923 -2.271) 2.619 11.159 ( -8.204 -8.204 -2.518) 11.873 11.542 ( 9.301 9.301 0.879) 13.183 11.654 ( -0.400 -0.400 1.749) 1.838 11.839 ( -1.476 -1.476 0.061) 2.088 11.843 ( -4.396 -4.396 -1.593) 6.417 12.606 ( 6.675 6.675 0.119) 9.440 12.717 ( 1.139 1.139 3.759) 4.090 12.876 ( 1.729 1.729 -0.269) 2.460 13.060 ( -11.000 -11.000 3.290) 15.900 14.320 ( 6.742 6.742 -2.499) 9.857 14.387 ( 0.346 0.346 -2.587) 2.633 15.157 ( 5.065 5.065 -0.791) 7.206 15.298 ( -8.781 -8.781 -0.530) 12.430 15.573 ( 10.446 10.446 -5.097) 15.627 15.683 ( -0.207 -0.207 -5.585) 5.593 16.842 ( -0.626 -0.626 -2.538) 2.688 16.900 ( -7.390 -7.390 -2.572) 10.764 18.167 ( 7.719 7.719 -5.163) 12.076 18.212 ( 6.783 6.783 -5.931) 11.278 18.651 ( 4.305 4.305 -1.915) 6.383 18.841 ( -11.402 -11.402 -1.693) 16.213 19.334 ( 3.191 3.191 4.405) 6.306 19.405 ( -3.612 -3.612 2.694) 5.775 19.489 ( -0.470 -0.470 6.099) 6.135 19.497 ( -1.145 -1.145 6.397) 6.599 19.962 ( 1.350 1.350 15.235) 15.355 19.966 ( 1.019 1.019 13.706) 13.781 20.109 ( 3.642 3.642 14.139) 15.048 20.214 ( -6.582 -6.582 16.649) 19.074 20.536 ( 4.211 4.211 6.367) 8.718 20.668 ( -8.506 -8.506 5.547) 13.246 22.972 ( -1.242 -1.242 -1.063) 2.053 23.041 ( -8.118 -8.118 -1.292) 11.554 23.954 ( 8.067 8.067 0.704) 11.430 23.992 ( 1.069 1.069 -0.673) 1.654 24.053 ( 4.312 4.312 -2.042) 6.431 24.084 ( 1.804 1.804 -0.668) 2.637 24.118 ( 0.388 0.388 -0.870) 1.029 24.178 ( 1.415 1.415 -0.045) 2.001 24.282 ( -5.380 -5.380 -3.483) 8.368 24.308 ( -3.384 -3.384 -3.961) 6.212 25.276 ( 2.274 2.274 -3.528) 4.774 25.372 ( -7.069 -7.069 -2.122) 10.220 25.715 ( 3.070 3.070 0.179) 4.345 25.753 ( -0.738 -0.738 1.127) 1.536 25.771 ( 1.689 1.689 0.549) 2.451 25.796 ( -0.661 -0.661 0.919) 1.311 26.110 ( 8.412 8.412 1.995) 12.062 26.270 ( 0.232 0.232 2.591) 2.612 26.276 ( 1.979 1.979 -2.800) 3.959 26.421 ( -4.435 -4.435 -1.293) 6.404 26.580 ( -0.161 -0.161 0.329) 0.400 26.611 ( -3.681 -3.681 -0.019) 5.206 26.980 ( 3.011 3.011 -9.400) 10.319 26.998 ( 0.978 0.978 -8.713) 8.822 27.349 ( 6.284 6.284 -5.673) 10.543 27.402 ( 4.764 4.764 -9.062) 11.292 27.560 ( -1.386 -1.386 4.486) 4.895 27.672 ( -8.400 -8.400 0.124) 11.880 27.970 ( 3.600 3.600 0.690) 5.138 28.049 ( -3.851 -3.851 -0.598) 5.479 28.464 ( 1.848 1.848 2.466) 3.594 28.482 ( 0.021 0.021 2.262) 2.262 29.068 ( 0.355 0.355 7.550) 7.567 29.097 ( -2.590 -2.590 6.682) 7.620 29.386 ( -0.054 -0.054 4.866) 4.867 29.389 ( -0.286 -0.286 4.309) 4.328 30.172 ( 2.071 2.071 -1.295) 3.202 30.205 ( -1.015 -1.015 -0.963) 1.728 30.342 ( -0.443 -0.443 -0.535) 0.824 30.356 ( -1.570 -1.570 0.020) 2.220 32.764 ( 5.790 5.790 -1.565) 8.337 32.851 ( 0.416 0.416 -0.379) 0.700 32.916 ( 0.736 0.736 -3.804) 3.943 33.017 ( -6.152 -6.152 -2.349) 9.011 46.905 ( 0.270 0.270 -1.343) 1.396 46.910 ( -0.229 -0.229 -1.374) 1.412 49.863 ( 0.056 0.056 1.300) 1.303 49.866 ( -0.183 -0.183 1.226) 1.253 49.955 ( 0.268 0.268 0.690) 0.788 49.961 ( -0.402 -0.402 0.711) 0.910 79.998 ( 10.666 10.666 -2.347) 15.266 80.136 ( -0.057 -0.057 -2.141) 2.143 80.529 ( 1.375 1.375 -12.900) 13.046 80.697 ( -12.473 -12.473 -11.960) 21.312 84.536 ( 3.060 3.060 1.569) 4.604 84.547 ( 2.200 2.200 2.056) 3.729 85.115 ( -0.128 -0.128 2.228) 2.236 85.159 ( -4.484 -4.484 3.348) 7.171 90.213 ( 1.241 1.241 -1.046) 2.044 90.227 ( 0.113 0.113 -0.699) 0.717 90.320 ( 2.068 2.068 -7.906) 8.429 90.359 ( -1.391 -1.391 -8.636) 8.857 101.336 ( 0.026 0.026 -0.058) 0.069 101.337 ( -0.023 -0.023 0.021) 0.039 102.694 ( -0.110 -0.110 -0.411) 0.439 102.713 ( -2.087 -2.087 -0.723) 3.038 102.970 ( 2.089 2.089 -4.536) 5.413 102.984 ( 0.663 0.663 -4.366) 4.466 103.658 ( 1.356 1.356 0.798) 2.077 103.685 ( -1.435 -1.435 0.726) 2.156 ======================= Grid point 75 (19/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 0.000 -18.320) 18.320 0.742 ( 0.000 0.000 -18.320) 18.320 1.995 ( 0.000 0.000 18.112) 18.112 1.995 ( 0.000 0.000 18.112) 18.112 2.532 ( 0.000 0.000 -0.923) 0.923 2.644 ( 0.000 0.000 0.470) 0.470 2.881 ( 0.000 0.000 2.646) 2.646 2.881 ( 0.000 0.000 2.646) 2.646 2.991 ( 0.000 0.000 10.197) 10.197 3.277 ( 0.000 0.000 5.501) 5.501 3.277 ( 0.000 0.000 5.501) 5.501 3.296 ( 0.000 0.000 13.791) 13.791 3.358 ( 0.000 0.000 -12.110) 12.110 3.449 ( 0.000 0.000 32.044) 32.044 3.688 ( 0.000 0.000 -2.940) 2.940 3.688 ( 0.000 0.000 -2.940) 2.940 3.752 ( 0.000 0.000 6.853) 6.853 3.854 ( 0.000 0.000 1.451) 1.451 3.854 ( 0.000 0.000 1.451) 1.451 4.106 ( 0.000 0.000 5.491) 5.491 4.152 ( 0.000 0.000 -6.886) 6.886 4.222 ( 0.000 0.000 1.334) 1.334 4.253 ( 0.000 0.000 -8.195) 8.195 4.253 ( 0.000 0.000 -8.195) 8.195 4.363 ( 0.000 0.000 -2.898) 2.898 4.405 ( 0.000 0.000 -1.389) 1.389 4.654 ( 0.000 0.000 0.842) 0.842 4.654 ( 0.000 0.000 0.842) 0.842 4.665 ( 0.000 0.000 1.580) 1.580 4.814 ( 0.000 0.000 -10.899) 10.899 4.814 ( 0.000 0.000 -10.899) 10.899 4.869 ( 0.000 0.000 7.547) 7.547 4.927 ( 0.000 0.000 -1.707) 1.707 5.053 ( 0.000 0.000 -4.420) 4.420 5.053 ( 0.000 0.000 -4.420) 4.420 5.170 ( 0.000 0.000 -2.788) 2.788 5.247 ( 0.000 0.000 0.544) 0.544 5.351 ( 0.000 0.000 -5.088) 5.088 5.351 ( 0.000 0.000 -5.088) 5.088 5.447 ( 0.000 0.000 6.722) 6.722 5.565 ( 0.000 0.000 -2.229) 2.229 5.617 ( 0.000 0.000 -13.142) 13.142 5.680 ( 0.000 0.000 2.383) 2.383 5.680 ( 0.000 0.000 2.383) 2.383 6.049 ( 0.000 0.000 -4.437) 4.437 6.244 ( 0.000 0.000 0.237) 0.237 6.244 ( 0.000 0.000 0.237) 0.237 6.403 ( 0.000 0.000 7.711) 7.711 6.403 ( 0.000 0.000 7.711) 7.711 6.412 ( 0.000 0.000 -11.835) 11.835 6.452 ( 0.000 0.000 -0.610) 0.610 6.457 ( 0.000 0.000 0.412) 0.412 6.685 ( 0.000 0.000 0.232) 0.232 6.833 ( 0.000 0.000 -0.673) 0.673 6.999 ( 0.000 0.000 0.217) 0.217 6.999 ( 0.000 0.000 0.217) 0.217 7.084 ( 0.000 0.000 -12.038) 12.038 7.140 ( 0.000 0.000 -6.083) 6.083 7.221 ( 0.000 0.000 -8.636) 8.636 7.250 ( 0.000 0.000 -3.452) 3.452 7.372 ( 0.000 0.000 -2.483) 2.483 7.372 ( 0.000 0.000 -2.483) 2.483 7.384 ( 0.000 0.000 -7.080) 7.080 7.519 ( 0.000 0.000 -1.681) 1.681 7.611 ( 0.000 0.000 -5.393) 5.393 7.611 ( 0.000 0.000 -5.393) 5.393 8.079 ( 0.000 0.000 -0.945) 0.945 8.079 ( 0.000 0.000 -0.945) 0.945 8.207 ( 0.000 0.000 1.028) 1.028 8.312 ( 0.000 0.000 0.289) 0.289 8.560 ( 0.000 0.000 3.569) 3.569 8.560 ( 0.000 0.000 3.569) 3.569 8.995 ( 0.000 0.000 6.763) 6.763 9.136 ( 0.000 0.000 0.997) 0.997 9.303 ( 0.000 0.000 -1.217) 1.217 9.395 ( 0.000 0.000 -0.314) 0.314 9.395 ( 0.000 0.000 -0.314) 0.314 9.534 ( 0.000 0.000 5.244) 5.244 10.108 ( 0.000 0.000 -0.137) 0.137 10.316 ( 0.000 0.000 3.893) 3.893 10.316 ( 0.000 0.000 3.893) 3.893 10.707 ( 0.000 0.000 2.362) 2.362 10.893 ( 0.000 0.000 -1.140) 1.140 10.893 ( 0.000 0.000 -1.140) 1.140 11.065 ( 0.000 0.000 -1.808) 1.808 11.065 ( 0.000 0.000 -1.808) 1.808 11.280 ( 0.000 0.000 13.172) 13.172 11.453 ( 0.000 0.000 -0.543) 0.543 11.880 ( 0.000 0.000 -1.027) 1.027 11.927 ( 0.000 0.000 -4.578) 4.578 12.646 ( 0.000 0.000 -1.493) 1.493 12.989 ( 0.000 0.000 0.901) 0.901 12.989 ( 0.000 0.000 0.901) 0.901 13.241 ( 0.000 0.000 -1.149) 1.149 13.697 ( 0.000 0.000 -8.707) 8.707 14.634 ( 0.000 0.000 0.373) 0.373 14.634 ( 0.000 0.000 0.373) 0.373 14.681 ( 0.000 0.000 -0.548) 0.548 16.038 ( 0.000 0.000 0.127) 0.127 16.066 ( 0.000 0.000 -0.451) 0.451 16.066 ( 0.000 0.000 -0.451) 0.451 17.539 ( 0.000 0.000 -3.096) 3.096 17.539 ( 0.000 0.000 -3.096) 3.096 18.035 ( 0.000 0.000 -2.772) 2.772 18.047 ( 0.000 0.000 -5.163) 5.163 19.210 ( 0.000 0.000 6.055) 6.055 19.451 ( 0.000 0.000 2.219) 2.219 19.547 ( 0.000 0.000 4.526) 4.526 19.710 ( 0.000 0.000 6.259) 6.259 19.710 ( 0.000 0.000 6.259) 6.259 19.917 ( 0.000 0.000 0.577) 0.577 20.202 ( 0.000 0.000 11.247) 11.247 20.202 ( 0.000 0.000 11.247) 11.247 20.328 ( 0.000 0.000 5.865) 5.865 21.251 ( 0.000 0.000 -0.768) 0.768 21.442 ( 0.000 0.000 0.473) 0.473 23.097 ( 0.000 0.000 0.220) 0.220 23.097 ( 0.000 0.000 0.220) 0.220 23.778 ( 0.000 0.000 -1.991) 1.991 23.778 ( 0.000 0.000 -1.991) 1.991 23.898 ( 0.000 0.000 -0.354) 0.354 24.125 ( 0.000 0.000 -0.087) 0.087 24.125 ( 0.000 0.000 -0.087) 0.087 24.202 ( 0.000 0.000 -0.664) 0.664 24.202 ( 0.000 0.000 -0.664) 0.664 24.415 ( 0.000 0.000 -1.737) 1.737 24.741 ( 0.000 0.000 -7.361) 7.361 25.371 ( 0.000 0.000 -0.967) 0.967 25.657 ( 0.000 0.000 1.399) 1.399 25.873 ( 0.000 0.000 0.978) 0.978 25.873 ( 0.000 0.000 0.978) 0.978 25.880 ( 0.000 0.000 1.553) 1.553 26.013 ( 0.000 0.000 5.819) 5.819 26.032 ( 0.000 0.000 0.377) 0.377 26.032 ( 0.000 0.000 0.377) 0.377 26.415 ( 0.000 0.000 -0.650) 0.650 26.565 ( 0.000 0.000 1.510) 1.510 26.637 ( 0.000 0.000 -0.020) 0.020 26.720 ( 0.000 0.000 -5.000) 5.000 26.720 ( 0.000 0.000 -5.000) 5.000 27.125 ( 0.000 0.000 -2.926) 2.926 27.125 ( 0.000 0.000 -2.926) 2.926 27.829 ( 0.000 0.000 3.955) 3.955 27.829 ( 0.000 0.000 3.955) 3.955 28.197 ( 0.000 0.000 2.548) 2.548 28.352 ( 0.000 0.000 3.603) 3.603 28.352 ( 0.000 0.000 3.603) 3.603 28.403 ( 0.000 0.000 -1.326) 1.326 29.159 ( 0.000 0.000 6.522) 6.522 29.314 ( 0.000 0.000 3.696) 3.696 29.454 ( 0.000 0.000 2.076) 2.076 29.504 ( 0.000 0.000 1.480) 1.480 30.014 ( 0.000 0.000 -2.098) 2.098 30.325 ( 0.000 0.000 -2.124) 2.124 30.325 ( 0.000 0.000 -2.124) 2.124 30.406 ( 0.000 0.000 1.762) 1.762 32.482 ( 0.000 0.000 -1.160) 1.160 32.791 ( 0.000 0.000 -0.981) 0.981 32.791 ( 0.000 0.000 -0.981) 0.981 33.283 ( 0.000 0.000 -2.944) 2.944 46.859 ( 0.000 0.000 -0.954) 0.954 46.904 ( 0.000 0.000 -1.406) 1.406 49.886 ( 0.000 0.000 1.168) 1.168 49.886 ( 0.000 0.000 1.168) 1.168 49.954 ( 0.000 0.000 0.574) 0.574 50.015 ( 0.000 0.000 -0.862) 0.862 79.533 ( 0.000 0.000 0.494) 0.494 80.081 ( 0.000 0.000 -2.473) 2.473 80.081 ( 0.000 0.000 -2.473) 2.473 81.082 ( 0.000 0.000 -10.852) 10.852 84.411 ( 0.000 0.000 2.946) 2.946 84.411 ( 0.000 0.000 2.946) 2.946 85.097 ( 0.000 0.000 -1.876) 1.876 85.593 ( 0.000 0.000 -3.151) 3.151 90.098 ( 0.000 0.000 -1.887) 1.887 90.098 ( 0.000 0.000 -1.887) 1.887 90.188 ( 0.000 0.000 0.026) 0.026 90.262 ( 0.000 0.000 -1.696) 1.696 101.327 ( 0.000 0.000 -0.290) 0.290 101.349 ( 0.000 0.000 0.377) 0.377 102.703 ( 0.000 0.000 -0.055) 0.055 102.703 ( 0.000 0.000 -0.055) 0.055 102.857 ( 0.000 0.000 -2.586) 2.586 102.857 ( 0.000 0.000 -2.586) 2.586 103.554 ( 0.000 0.000 1.751) 1.751 103.817 ( 0.000 0.000 -0.751) 0.751 ======================= Grid point 76 (20/30) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 7.395 0.000 -16.101) 17.718 0.860 ( 10.083 0.000 -16.868) 19.652 2.115 ( 9.427 0.000 18.509) 20.771 2.174 ( 12.747 0.000 23.786) 26.986 2.488 ( -6.168 0.000 0.698) 6.208 2.576 ( -3.496 0.000 -0.825) 3.592 2.784 ( 2.036 0.000 0.343) 2.064 2.825 ( -5.517 0.000 0.784) 5.573 3.104 ( 2.775 0.000 4.660) 5.424 3.224 ( -2.409 0.000 4.064) 4.724 3.288 ( -1.527 0.000 6.260) 6.444 3.343 ( 5.493 0.000 3.050) 6.283 3.445 ( 8.245 0.000 -0.214) 8.248 3.540 ( 9.851 0.000 24.122) 26.056 3.646 ( -3.708 0.000 0.762) 3.786 3.710 ( -2.377 0.000 4.645) 5.218 3.759 ( 2.603 0.000 -0.298) 2.620 3.846 ( -0.913 0.000 2.620) 2.775 3.908 ( 3.007 0.000 0.667) 3.080 3.996 ( -8.146 0.000 -7.572) 11.122 4.091 ( -1.413 0.000 1.958) 2.415 4.158 ( 1.205 0.000 -3.314) 3.526 4.240 ( 0.074 0.000 -0.962) 0.964 4.345 ( -4.625 0.000 -2.370) 5.197 4.418 ( 4.821 0.000 -2.302) 5.343 4.475 ( 6.688 0.000 -4.659) 8.151 4.517 ( -8.367 0.000 -0.558) 8.386 4.633 ( -3.072 0.000 -1.819) 3.570 4.735 ( -2.084 0.000 -4.312) 4.790 4.773 ( 2.161 0.000 -2.864) 3.588 4.796 ( 3.765 0.000 -3.846) 5.382 4.937 ( 0.164 0.000 4.354) 4.357 4.977 ( 2.290 0.000 -2.435) 3.343 5.003 ( -1.498 0.000 -0.927) 1.762 5.062 ( 4.779 0.000 -5.658) 7.406 5.166 ( -1.700 0.000 -2.201) 2.781 5.291 ( 2.026 0.000 -2.803) 3.459 5.321 ( -4.193 0.000 -3.422) 5.412 5.333 ( -3.380 0.000 -0.178) 3.385 5.409 ( -7.541 0.000 3.467) 8.299 5.428 ( -1.732 0.000 -2.911) 3.387 5.610 ( 1.289 0.000 -11.198) 11.272 5.685 ( 0.067 0.000 -2.735) 2.735 5.816 ( 7.086 0.000 3.338) 7.833 5.965 ( -5.226 0.000 0.526) 5.252 6.116 ( -11.031 0.000 1.246) 11.101 6.229 ( -6.925 0.000 -6.240) 9.322 6.294 ( 0.095 0.000 -1.801) 1.803 6.337 ( -3.463 0.000 5.667) 6.642 6.468 ( 1.006 0.000 -0.898) 1.348 6.499 ( 3.129 0.000 0.049) 3.130 6.601 ( 3.856 0.000 -0.259) 3.865 6.690 ( 2.087 0.000 -1.971) 2.870 6.794 ( -0.653 0.000 -0.448) 0.793 6.975 ( -1.259 0.000 -1.935) 2.308 7.016 ( -1.471 0.000 -1.162) 1.875 7.116 ( -3.189 0.000 -3.195) 4.514 7.142 ( -2.389 0.000 -4.161) 4.798 7.172 ( 6.607 0.000 -6.230) 9.081 7.227 ( -1.321 0.000 -5.685) 5.837 7.318 ( 4.285 0.000 -5.599) 7.051 7.400 ( -3.707 0.000 -3.684) 5.226 7.500 ( 4.492 0.000 -2.782) 5.283 7.550 ( 7.941 0.000 -1.903) 8.166 7.678 ( 5.507 0.000 -5.246) 7.605 7.743 ( 9.350 0.000 -4.105) 10.211 7.979 ( -8.241 0.000 -0.408) 8.251 8.057 ( -3.048 0.000 -2.272) 3.802 8.111 ( -8.799 0.000 0.532) 8.815 8.202 ( -3.768 0.000 -1.105) 3.926 8.586 ( 2.984 0.000 3.311) 4.457 8.797 ( 15.341 0.000 0.507) 15.349 9.000 ( 0.481 0.000 5.610) 5.631 9.142 ( -11.667 0.000 0.788) 11.694 9.205 ( 5.389 0.000 2.627) 5.996 9.371 ( -4.873 0.000 0.196) 4.877 9.441 ( 5.132 0.000 -0.397) 5.148 9.594 ( 6.011 0.000 4.527) 7.525 10.017 ( -6.353 0.000 0.713) 6.393 10.230 ( -12.365 0.000 3.277) 12.792 10.373 ( 1.572 0.000 4.279) 4.559 10.673 ( 6.127 0.000 -0.641) 6.160 10.817 ( -10.170 0.000 2.629) 10.504 10.903 ( 1.544 0.000 -1.436) 2.108 10.963 ( -3.510 0.000 -1.637) 3.873 11.213 ( 5.896 0.000 1.979) 6.220 11.302 ( 5.328 0.000 6.678) 8.543 11.522 ( 1.798 0.000 -0.767) 1.955 11.798 ( -6.241 0.000 -2.276) 6.643 11.977 ( 4.870 0.000 -4.110) 6.372 12.584 ( -5.985 0.000 -1.188) 6.101 12.727 ( -17.671 0.000 -0.764) 17.687 13.067 ( 6.704 0.000 2.080) 7.020 13.291 ( -0.504 0.000 -0.493) 0.705 13.813 ( 10.964 0.000 -5.670) 12.343 14.434 ( -11.182 0.000 -0.689) 11.203 14.799 ( 14.985 0.000 -0.309) 14.988 14.869 ( 10.166 0.000 0.128) 10.166 15.725 ( -15.178 0.000 -0.122) 15.178 15.970 ( -9.952 0.000 -1.491) 10.063 16.426 ( 20.237 0.000 -0.545) 20.245 17.421 ( -10.831 0.000 -3.060) 11.255 17.578 ( 4.077 0.000 -3.330) 5.265 17.996 ( -5.320 0.000 -4.960) 7.273 18.226 ( 17.917 0.000 -2.624) 18.108 19.253 ( 3.993 0.000 4.731) 6.191 19.338 ( -10.534 0.000 1.901) 10.705 19.570 ( 1.607 0.000 4.836) 5.095 19.649 ( -4.936 0.000 2.991) 5.772 19.717 ( 0.031 0.000 6.109) 6.109 19.980 ( 5.370 0.000 4.145) 6.784 20.165 ( -2.282 0.000 9.537) 9.806 20.230 ( 3.333 0.000 11.516) 11.989 20.424 ( 7.974 0.000 7.378) 10.863 21.089 ( -15.475 0.000 2.754) 15.718 21.277 ( -14.198 0.000 3.578) 14.642 23.174 ( 7.333 0.000 -0.249) 7.338 23.185 ( 8.001 0.000 -0.485) 8.016 23.734 ( -5.024 0.000 -1.821) 5.344 23.736 ( -6.001 0.000 -2.075) 6.350 23.907 ( 1.290 0.000 -0.527) 1.394 24.075 ( -4.822 0.000 0.378) 4.837 24.104 ( -1.022 0.000 -0.845) 1.326 24.167 ( -0.390 0.000 -1.508) 1.558 24.187 ( -0.132 0.000 -1.759) 1.764 24.424 ( -1.709 0.000 -3.800) 4.167 24.915 ( 15.895 0.000 -4.667) 16.566 25.440 ( 6.469 0.000 -0.793) 6.517 25.675 ( 1.880 0.000 1.356) 2.318 25.798 ( -7.248 0.000 1.159) 7.340 25.848 ( -2.540 0.000 1.346) 2.875 25.859 ( -2.627 0.000 1.014) 2.816 25.995 ( 0.012 0.000 3.805) 3.805 26.032 ( -0.165 0.000 0.993) 1.007 26.177 ( 11.712 0.000 -1.621) 11.824 26.424 ( 0.756 0.000 -0.803) 1.103 26.576 ( 1.258 0.000 0.515) 1.360 26.638 ( 0.365 0.000 -0.670) 0.763 26.720 ( -0.026 0.000 -3.564) 3.564 26.765 ( 3.764 0.000 -4.765) 6.072 27.117 ( -0.699 0.000 -3.123) 3.200 27.128 ( 0.219 0.000 -3.550) 3.557 27.810 ( -1.858 0.000 3.681) 4.123 27.820 ( -0.991 0.000 3.630) 3.763 28.140 ( -4.119 0.000 2.659) 4.903 28.257 ( -6.650 0.000 2.528) 7.115 28.395 ( 3.248 0.000 2.999) 4.421 28.454 ( 2.350 0.000 0.413) 2.386 29.177 ( 1.747 0.000 6.371) 6.606 29.306 ( -0.994 0.000 3.862) 3.988 29.458 ( 0.444 0.000 2.143) 2.189 29.494 ( -0.791 0.000 1.981) 2.133 30.032 ( 1.859 0.000 -1.894) 2.654 30.271 ( -4.584 0.000 -1.425) 4.800 30.337 ( 1.194 0.000 -1.843) 2.196 30.414 ( 0.052 0.000 0.866) 0.867 32.515 ( 3.276 0.000 -1.104) 3.457 32.764 ( -2.693 0.000 -1.007) 2.875 32.840 ( 4.913 0.000 -1.267) 5.074 33.235 ( -4.785 0.000 -2.575) 5.433 46.863 ( 0.395 0.000 -0.993) 1.069 46.899 ( -0.477 0.000 -1.347) 1.429 49.888 ( 0.159 0.000 1.133) 1.144 49.889 ( 0.213 0.000 1.115) 1.136 49.955 ( 0.163 0.000 0.552) 0.575 50.004 ( -1.053 0.000 -0.517) 1.173 79.584 ( 5.159 0.000 0.181) 5.162 80.028 ( -5.301 0.000 -2.268) 5.765 80.197 ( 11.220 0.000 -4.774) 12.193 80.992 ( -8.966 0.000 -10.617) 13.897 84.427 ( 1.620 0.000 2.611) 3.073 84.440 ( 2.500 0.000 2.540) 3.564 85.113 ( 2.031 0.000 -1.119) 2.319 85.518 ( -7.213 0.000 -1.584) 7.385 90.110 ( 1.051 0.000 -2.116) 2.362 90.114 ( 1.303 0.000 -2.370) 2.705 90.197 ( 0.964 0.000 -0.458) 1.068 90.263 ( -0.007 0.000 -2.326) 2.326 101.328 ( 0.190 0.000 -0.230) 0.299 101.346 ( -0.238 0.000 0.313) 0.393 102.714 ( 1.120 0.000 -0.178) 1.134 102.730 ( 2.481 0.000 -0.889) 2.636 102.837 ( -1.905 0.000 -2.164) 2.883 102.851 ( -0.672 0.000 -2.666) 2.749 103.582 ( 2.761 0.000 1.454) 3.121 103.792 ( -2.460 0.000 -0.431) 2.498 ======================= Grid point 77 (21/30) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 7.412 0.000 -13.182) 15.123 1.021 ( 4.147 0.000 -14.660) 15.236 2.165 ( -0.093 0.000 21.340) 21.341 2.254 ( -8.174 0.000 10.522) 13.324 2.506 ( 12.374 0.000 13.878) 18.594 2.621 ( 8.111 0.000 1.561) 8.260 2.688 ( -6.558 0.000 -1.264) 6.678 2.881 ( -8.026 0.000 5.494) 9.726 3.110 ( 8.553 0.000 5.313) 10.068 3.235 ( -0.431 0.000 1.009) 1.097 3.312 ( 4.844 0.000 -2.095) 5.278 3.414 ( -0.589 0.000 0.061) 0.592 3.538 ( -3.464 0.000 6.871) 7.695 3.543 ( -2.674 0.000 3.321) 4.264 3.679 ( 5.382 0.000 2.205) 5.816 3.719 ( 0.680 0.000 -1.235) 1.410 3.783 ( -2.021 0.000 -1.866) 2.751 3.832 ( -3.905 0.000 -3.718) 5.392 3.928 ( 14.316 0.000 12.852) 19.239 4.028 ( 5.259 0.000 -2.305) 5.742 4.106 ( -0.199 0.000 3.988) 3.993 4.175 ( -3.202 0.000 -3.903) 5.048 4.220 ( -2.885 0.000 -0.323) 2.903 4.259 ( -2.721 0.000 -3.178) 4.184 4.349 ( -3.981 0.000 -1.857) 4.393 4.396 ( -4.861 0.000 -5.945) 7.679 4.599 ( 4.906 0.000 -2.968) 5.734 4.647 ( 3.364 0.000 -0.547) 3.408 4.734 ( 2.641 0.000 -0.138) 2.645 4.793 ( 3.161 0.000 -0.450) 3.193 4.878 ( -2.711 0.000 -5.243) 5.902 4.920 ( -2.664 0.000 1.324) 2.975 4.968 ( 4.677 0.000 1.028) 4.789 5.015 ( -2.302 0.000 0.166) 2.308 5.063 ( -7.422 0.000 1.424) 7.558 5.141 ( -7.348 0.000 1.303) 7.462 5.190 ( 4.828 0.000 -5.550) 7.356 5.270 ( -2.257 0.000 -5.825) 6.246 5.331 ( -0.715 0.000 3.680) 3.749 5.372 ( -2.965 0.000 0.451) 2.999 5.432 ( 11.015 0.000 -2.091) 11.211 5.654 ( 0.875 0.000 -4.824) 4.903 5.694 ( 0.468 0.000 -5.347) 5.367 5.741 ( -13.922 0.000 -3.577) 14.374 5.950 ( 4.110 0.000 -2.348) 4.734 6.041 ( 1.681 0.000 -1.442) 2.215 6.094 ( -3.336 0.000 -2.475) 4.154 6.199 ( -6.950 0.000 2.977) 7.560 6.372 ( 4.512 0.000 1.221) 4.675 6.464 ( -2.577 0.000 0.343) 2.599 6.546 ( 0.642 0.000 0.116) 0.652 6.563 ( -2.723 0.000 -1.504) 3.111 6.704 ( 2.599 0.000 -3.366) 4.253 6.819 ( -6.102 0.000 -2.305) 6.522 6.937 ( 1.761 0.000 -1.732) 2.470 6.973 ( -0.601 0.000 -2.651) 2.718 7.095 ( 2.418 0.000 -2.773) 3.679 7.153 ( -0.566 0.000 -1.681) 1.774 7.212 ( 2.561 0.000 -1.916) 3.199 7.300 ( -4.015 0.000 -1.359) 4.239 7.366 ( 8.588 0.000 -4.508) 9.699 7.491 ( 9.894 0.000 -3.790) 10.595 7.506 ( -3.467 0.000 -2.396) 4.215 7.654 ( -1.539 0.000 -4.352) 4.616 7.726 ( 1.558 0.000 0.198) 1.571 7.847 ( -5.871 0.000 -0.959) 5.949 7.905 ( 5.469 0.000 -3.108) 6.290 7.951 ( -1.457 0.000 -2.125) 2.577 8.072 ( 1.226 0.000 -5.778) 5.906 8.125 ( -3.917 0.000 -4.658) 6.086 8.678 ( 6.829 0.000 2.941) 7.435 8.857 ( -10.772 0.000 2.485) 11.054 9.012 ( 2.579 0.000 2.419) 3.536 9.064 ( 1.996 0.000 -1.747) 2.653 9.281 ( 0.985 0.000 2.745) 2.916 9.307 ( 1.411 0.000 2.373) 2.761 9.585 ( 8.103 0.000 1.839) 8.309 9.673 ( -0.014 0.000 3.700) 3.701 9.917 ( -3.331 0.000 2.051) 3.911 9.976 ( -9.780 0.000 1.273) 9.862 10.372 ( 3.184 0.000 3.714) 4.892 10.565 ( -14.048 0.000 5.183) 14.974 10.844 ( 8.207 0.000 1.315) 8.312 10.944 ( -1.375 0.000 1.203) 1.827 11.056 ( 12.959 0.000 -1.450) 13.040 11.246 ( 2.971 0.000 0.852) 3.090 11.324 ( -7.658 0.000 0.451) 7.671 11.435 ( -9.417 0.000 -1.893) 9.605 11.836 ( 11.485 0.000 -3.426) 11.985 12.029 ( -3.451 0.000 -2.909) 4.513 12.440 ( -5.412 0.000 -1.005) 5.504 12.480 ( -7.199 0.000 -1.635) 7.383 13.189 ( 5.168 0.000 2.953) 5.952 13.258 ( -2.288 0.000 1.486) 2.728 14.035 ( 11.014 0.000 -3.059) 11.431 14.232 ( -9.942 0.000 -1.851) 10.112 15.046 ( 8.130 0.000 0.494) 8.145 15.081 ( 8.904 0.000 -0.133) 8.905 15.525 ( -1.874 0.000 -1.145) 2.196 15.710 ( -15.473 0.000 -2.206) 15.629 16.813 ( 19.534 0.000 -1.399) 19.584 17.158 ( -16.117 0.000 -2.402) 16.295 17.693 ( 7.653 0.000 -3.882) 8.582 17.855 ( -8.656 0.000 -4.466) 9.740 18.641 ( 23.261 0.000 -2.404) 23.385 19.053 ( -18.515 0.000 -0.508) 18.522 19.362 ( 6.514 0.000 2.552) 6.996 19.497 ( -7.209 0.000 1.438) 7.351 19.649 ( 3.046 0.000 5.622) 6.394 19.699 ( -1.902 0.000 6.125) 6.414 20.076 ( 3.803 0.000 6.954) 7.926 20.127 ( -1.945 0.000 8.394) 8.617 20.357 ( 10.329 0.000 11.692) 15.601 20.547 ( -1.605 0.000 9.170) 9.310 20.815 ( -4.234 0.000 7.353) 8.485 20.986 ( -14.695 0.000 5.867) 15.823 23.347 ( 10.129 0.000 -0.960) 10.174 23.373 ( 11.044 0.000 -0.508) 11.056 23.555 ( -11.036 0.000 -1.417) 11.127 23.586 ( -10.161 0.000 -1.112) 10.222 23.944 ( 2.334 0.000 -0.460) 2.379 23.997 ( -3.277 0.000 0.013) 3.277 24.109 ( 1.151 0.000 -1.396) 1.809 24.139 ( -1.793 0.000 -1.280) 2.203 24.247 ( 5.066 0.000 -4.406) 6.714 24.351 ( -5.200 0.000 -5.002) 7.215 25.255 ( 17.919 0.000 -2.126) 18.045 25.538 ( -5.365 0.000 -0.894) 5.439 25.638 ( -0.691 0.000 0.756) 1.024 25.716 ( -0.044 0.000 0.683) 0.684 25.775 ( -2.981 0.000 1.421) 3.303 25.804 ( -2.922 0.000 1.219) 3.166 26.004 ( 0.825 0.000 2.802) 2.921 26.022 ( -0.837 0.000 1.875) 2.053 26.382 ( 6.932 0.000 -4.037) 8.022 26.434 ( -0.086 0.000 -1.851) 1.853 26.612 ( 2.498 0.000 -0.709) 2.596 26.649 ( -0.402 0.000 -3.419) 3.442 26.739 ( 3.289 0.000 -0.996) 3.436 26.806 ( -1.072 0.000 -3.596) 3.753 27.112 ( 0.510 0.000 -4.145) 4.176 27.127 ( -0.526 0.000 -4.649) 4.679 27.776 ( -0.834 0.000 3.037) 3.149 27.791 ( -1.813 0.000 2.911) 3.430 28.090 ( -0.286 0.000 3.056) 3.070 28.138 ( -4.950 0.000 3.140) 5.862 28.451 ( 2.303 0.000 2.114) 3.127 28.476 ( -0.127 0.000 1.209) 1.216 29.221 ( 2.686 0.000 5.734) 6.332 29.272 ( -2.424 0.000 4.641) 5.235 29.469 ( 0.594 0.000 2.347) 2.421 29.480 ( -0.628 0.000 2.456) 2.535 30.087 ( 3.830 0.000 -1.502) 4.114 30.174 ( -5.109 0.000 -1.264) 5.263 30.367 ( 1.786 0.000 -1.032) 2.063 30.399 ( -1.400 0.000 -0.027) 1.401 32.598 ( 4.960 0.000 -1.058) 5.071 32.693 ( -4.602 0.000 -1.046) 4.719 32.965 ( 7.567 0.000 -1.674) 7.750 33.113 ( -7.491 0.000 -2.016) 7.757 46.873 ( 0.664 0.000 -1.094) 1.280 46.887 ( -0.710 0.000 -1.223) 1.414 49.891 ( 0.151 0.000 1.061) 1.072 49.892 ( 0.088 0.000 1.042) 1.046 49.962 ( 0.669 0.000 0.428) 0.795 49.981 ( -1.206 0.000 0.069) 1.208 79.720 ( 8.535 0.000 -0.665) 8.561 79.890 ( -8.604 0.000 -1.623) 8.756 80.466 ( 15.642 0.000 -8.243) 17.681 80.761 ( -14.405 0.000 -9.960) 17.513 84.463 ( 1.690 0.000 1.973) 2.597 84.476 ( 0.646 0.000 1.867) 1.976 85.192 ( 6.444 0.000 0.341) 6.454 85.350 ( -9.334 0.000 0.427) 9.343 90.128 ( 0.677 0.000 -2.265) 2.364 90.132 ( 0.362 0.000 -2.358) 2.385 90.225 ( 1.830 0.000 -2.099) 2.785 90.255 ( -0.989 0.000 -3.036) 3.193 101.334 ( 0.325 0.000 -0.069) 0.332 101.340 ( -0.351 0.000 0.141) 0.378 102.745 ( 2.040 0.000 -0.577) 2.120 102.779 ( 1.073 0.000 -1.738) 2.043 102.797 ( -0.854 0.000 -1.740) 1.938 102.829 ( -1.665 0.000 -2.704) 3.176 103.650 ( 4.082 0.000 0.858) 4.171 103.729 ( -3.915 0.000 0.216) 3.921 ======================= Grid point 81 (22/30) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -3.191 -3.191 -18.415) 18.960 1.026 ( 4.908 4.908 -14.191) 15.797 2.178 ( 1.374 1.374 26.276) 26.348 2.256 ( 10.506 10.506 13.373) 19.990 2.500 ( -2.170 -2.170 2.828) 4.173 2.527 ( 1.730 1.730 1.002) 2.644 2.754 ( -0.644 -0.644 -1.606) 1.846 2.954 ( 3.057 3.057 4.583) 6.300 3.105 ( 4.014 4.014 -2.765) 6.314 3.146 ( -3.202 -3.202 1.371) 4.731 3.296 ( -2.367 -2.367 5.926) 6.806 3.336 ( 0.466 0.466 11.192) 11.212 3.486 ( 8.182 8.182 -0.021) 11.571 3.628 ( -3.761 -3.761 3.789) 6.531 3.643 ( 5.221 5.221 13.156) 15.086 3.689 ( -3.915 -3.915 1.574) 5.756 3.753 ( -1.548 -1.548 0.582) 2.265 3.802 ( 2.094 2.094 2.803) 4.077 3.964 ( -0.368 -0.368 -7.633) 7.650 3.974 ( 2.645 2.645 2.357) 4.421 4.138 ( 0.421 0.421 -4.014) 4.058 4.154 ( 0.865 0.865 7.573) 7.671 4.234 ( -2.072 -2.072 -4.857) 5.673 4.314 ( 1.137 1.137 -1.913) 2.499 4.398 ( 1.343 1.343 -1.838) 2.642 4.499 ( -3.267 -3.267 -2.792) 5.398 4.527 ( -3.786 -3.786 -2.812) 6.048 4.586 ( 3.750 3.750 -2.355) 5.803 4.723 ( -2.288 -2.288 -2.900) 4.345 4.768 ( 1.501 1.501 0.215) 2.134 4.858 ( 1.060 1.060 -5.442) 5.645 4.897 ( -1.664 -1.664 2.074) 3.137 4.959 ( -0.379 -0.379 -2.370) 2.430 5.051 ( 2.375 2.375 1.336) 3.614 5.086 ( 3.156 3.156 -3.690) 5.791 5.157 ( -1.391 -1.391 -1.709) 2.606 5.238 ( -3.443 -3.443 -2.998) 5.718 5.303 ( -3.989 -3.989 -2.290) 6.089 5.307 ( -3.475 -3.475 4.385) 6.586 5.383 ( 2.295 2.295 -4.944) 5.915 5.390 ( -4.121 -4.121 -3.505) 6.800 5.632 ( 2.559 2.559 -8.395) 9.142 5.712 ( 2.438 2.438 -4.664) 5.800 5.890 ( 5.619 5.619 2.838) 8.439 5.916 ( -4.050 -4.050 0.229) 5.732 6.085 ( -5.002 -5.002 -1.619) 7.257 6.184 ( -5.352 -5.352 -7.429) 10.606 6.263 ( -1.417 -1.417 2.161) 2.947 6.306 ( -1.482 -1.482 3.404) 3.998 6.478 ( -0.556 -0.556 0.960) 1.241 6.507 ( 2.099 2.099 0.819) 3.080 6.666 ( -1.171 -1.171 -1.832) 2.470 6.707 ( 6.477 6.477 -0.703) 9.186 6.785 ( -0.526 -0.526 -0.313) 0.807 6.923 ( -1.751 -1.751 -2.959) 3.858 6.992 ( -2.974 -2.974 -0.890) 4.299 7.071 ( -3.058 -3.058 -5.524) 7.015 7.163 ( -0.297 -0.297 -1.765) 1.814 7.187 ( 3.110 3.110 -3.621) 5.697 7.278 ( 3.135 3.135 -5.858) 7.346 7.366 ( -0.253 -0.253 -4.107) 4.123 7.427 ( 3.040 3.040 -4.613) 6.306 7.436 ( 1.470 1.470 -2.592) 3.323 7.582 ( 0.764 0.764 -0.986) 1.463 7.747 ( 2.295 2.295 -4.888) 5.868 7.756 ( 3.167 3.167 -1.189) 4.634 7.974 ( -3.459 -3.459 -1.074) 5.009 8.013 ( 0.754 0.754 -1.597) 1.920 8.089 ( -3.223 -3.223 0.585) 4.596 8.153 ( -1.488 -1.488 -4.355) 4.837 8.650 ( 3.207 3.207 1.553) 4.794 8.914 ( 10.760 10.760 -0.946) 15.247 8.965 ( -3.894 -3.894 4.397) 7.047 9.130 ( -2.054 -2.054 1.444) 3.244 9.197 ( 1.112 1.112 3.796) 4.109 9.431 ( 1.122 1.122 -0.575) 1.688 9.443 ( 2.736 2.736 1.824) 4.277 9.637 ( 5.574 5.574 4.998) 9.334 9.950 ( -8.293 -8.293 0.907) 11.764 10.201 ( -4.996 -4.996 2.681) 7.556 10.213 ( -5.299 -5.299 1.931) 7.738 10.636 ( -9.456 -9.456 1.757) 13.488 10.722 ( -7.071 -7.071 1.763) 10.155 10.959 ( 7.508 7.508 -3.079) 11.056 11.026 ( -0.841 -0.841 -1.649) 2.033 11.178 ( 3.011 3.011 3.059) 5.242 11.283 ( -1.193 -1.193 5.549) 5.800 11.625 ( 5.062 5.062 -0.422) 7.172 11.772 ( -1.097 -1.097 -2.362) 2.826 11.965 ( -1.043 -1.043 -4.036) 4.298 12.544 ( -3.495 -3.495 -1.133) 5.071 12.806 ( -5.176 -5.176 0.615) 7.346 12.837 ( -1.697 -1.697 0.374) 2.429 13.385 ( 0.592 0.592 1.437) 1.663 13.905 ( 9.509 9.509 -4.302) 14.119 14.390 ( -4.869 -4.869 -1.334) 7.014 14.841 ( 8.620 8.620 -0.476) 12.199 15.037 ( 11.842 11.842 -0.607) 16.759 15.700 ( -5.473 -5.473 -1.458) 7.876 15.764 ( -13.130 -13.130 -0.461) 18.574 16.592 ( 11.915 11.915 -1.416) 16.910 17.253 ( -11.413 -11.413 -2.828) 16.387 17.739 ( 9.434 9.434 -3.833) 13.882 17.975 ( -2.142 -2.142 -4.734) 5.620 18.310 ( 9.919 9.919 -2.312) 14.218 19.247 ( -9.208 -9.208 0.905) 13.054 19.285 ( 3.186 3.186 4.009) 6.031 19.589 ( 1.502 1.502 5.304) 5.713 19.614 ( -4.637 -4.637 1.451) 6.716 19.687 ( -1.125 -1.125 6.338) 6.534 20.039 ( 4.961 4.961 5.842) 9.130 20.169 ( 0.525 0.525 9.971) 9.998 20.251 ( 2.346 2.346 11.162) 11.644 20.482 ( 5.659 5.659 7.487) 10.959 20.944 ( -13.128 -13.128 6.142) 19.556 21.173 ( -10.203 -10.203 4.235) 15.038 23.040 ( -2.535 -2.535 -0.251) 3.594 23.437 ( 14.250 14.250 -0.482) 20.158 23.484 ( -13.707 -13.707 -1.589) 19.450 23.891 ( 4.263 4.263 -2.631) 6.578 23.912 ( 1.008 1.008 -0.579) 1.538 24.056 ( -0.177 -0.177 -0.274) 0.371 24.126 ( -1.659 -1.659 -0.784) 2.474 24.153 ( 0.222 0.222 -0.191) 0.367 24.215 ( 1.096 1.096 -3.047) 3.418 24.385 ( -3.327 -3.327 -3.650) 5.954 24.985 ( 8.126 8.126 -4.374) 12.296 25.506 ( 5.949 5.949 -0.640) 8.437 25.698 ( 2.194 2.194 1.182) 3.321 25.715 ( -8.079 -8.079 1.048) 11.473 25.824 ( -2.052 -2.052 0.735) 2.994 25.863 ( -0.709 -0.709 1.756) 2.022 25.988 ( 1.051 1.051 2.465) 2.879 26.137 ( 2.915 2.915 0.120) 4.124 26.176 ( 5.220 5.220 -1.500) 7.533 26.431 ( 0.550 0.550 -0.834) 1.141 26.588 ( 0.682 0.682 0.234) 0.992 26.658 ( 2.466 2.466 -1.851) 3.948 26.716 ( -0.810 -0.810 -2.607) 2.847 26.789 ( 2.357 2.357 -5.008) 6.017 27.118 ( 0.419 0.419 -3.680) 3.727 27.143 ( 1.371 1.371 -3.723) 4.198 27.743 ( -3.296 -3.296 3.521) 5.842 27.887 ( 2.793 2.793 3.510) 5.284 28.025 ( -7.729 -7.729 2.146) 11.140 28.252 ( -4.625 -4.625 2.624) 7.047 28.398 ( 3.379 3.379 2.008) 5.183 28.492 ( 1.917 1.917 1.591) 3.143 29.183 ( 0.706 0.706 5.995) 6.077 29.286 ( -1.856 -1.856 3.542) 4.409 29.463 ( 0.516 0.516 2.532) 2.635 29.494 ( -0.096 -0.096 2.874) 2.878 30.050 ( 1.897 1.897 -1.709) 3.181 30.256 ( -2.433 -2.433 -1.115) 3.617 30.324 ( 0.009 0.009 -1.667) 1.667 30.411 ( -0.604 -0.604 0.477) 0.978 32.550 ( 3.431 3.431 -1.107) 4.977 32.809 ( 0.830 0.830 -0.829) 1.437 32.815 ( 1.036 1.036 -1.691) 2.237 33.190 ( -4.507 -4.507 -2.315) 6.782 46.866 ( 0.327 0.327 -1.029) 1.128 46.895 ( -0.372 -0.372 -1.309) 1.411 49.887 ( 0.044 0.044 1.133) 1.134 49.891 ( 0.138 0.138 1.064) 1.081 49.956 ( 0.176 0.176 0.525) 0.581 49.996 ( -0.799 -0.799 -0.273) 1.163 79.639 ( 5.542 5.542 -0.172) 7.839 80.086 ( 0.213 0.213 -2.239) 2.259 80.185 ( 4.069 4.069 -6.131) 8.408 80.904 ( -8.773 -8.773 -10.264) 16.102 84.447 ( 2.163 2.163 2.149) 3.738 84.478 ( 3.008 3.008 2.405) 4.887 85.117 ( 0.894 0.894 -0.610) 1.403 85.452 ( -6.358 -6.358 -0.552) 9.008 90.124 ( 1.078 1.078 -2.337) 2.790 90.130 ( 1.464 1.464 -2.964) 3.615 90.200 ( 0.446 0.446 -0.479) 0.792 90.262 ( -0.153 -0.153 -2.831) 2.840 101.330 ( 0.154 0.154 -0.182) 0.284 101.344 ( -0.190 -0.190 0.260) 0.373 102.696 ( -0.300 -0.300 -0.169) 0.457 102.778 ( 3.252 3.252 -1.572) 4.861 102.794 ( -2.747 -2.747 -1.785) 4.275 102.875 ( 0.814 0.814 -2.784) 3.013 103.603 ( 2.085 2.085 1.240) 3.198 103.772 ( -2.038 -2.038 -0.201) 2.889 ======================= Grid point 82 (23/30) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 11.231 -14.428 -14.645) 23.426 0.981 ( -9.109 -9.292 -12.132) 17.790 2.223 ( 4.525 6.306 17.811) 19.429 2.331 ( -4.935 5.669 9.045) 11.760 2.521 ( 5.977 -0.681 5.168) 7.931 2.668 ( -6.964 -0.395 4.544) 8.324 2.693 ( 13.912 7.798 4.339) 16.528 2.957 ( -7.203 7.018 2.826) 10.446 3.094 ( 2.827 -1.625 4.168) 5.291 3.173 ( -1.984 -1.896 2.774) 3.901 3.320 ( 9.204 -0.737 0.463) 9.245 3.419 ( 3.952 -4.816 7.100) 9.446 3.504 ( -7.197 -2.618 2.211) 7.971 3.523 ( -7.763 0.199 4.858) 9.160 3.672 ( 0.925 -4.173 1.056) 4.403 3.681 ( 1.141 -4.115 -0.676) 4.323 3.761 ( 4.813 3.024 -3.046) 6.449 3.874 ( -3.319 3.869 0.491) 5.121 3.922 ( 4.680 0.068 2.973) 5.545 4.021 ( -1.705 -2.522 0.385) 3.069 4.136 ( 1.152 1.727 -2.665) 3.378 4.168 ( 0.868 2.234 0.980) 2.589 4.242 ( 1.764 2.584 -0.623) 3.190 4.321 ( -4.553 4.573 -2.605) 6.959 4.401 ( 3.855 4.236 -0.308) 5.736 4.467 ( 0.471 3.498 -4.020) 5.350 4.545 ( 2.782 -4.424 -3.013) 6.032 4.633 ( -4.150 -2.343 -3.038) 5.652 4.670 ( 4.737 -1.334 -0.614) 4.959 4.802 ( -3.821 -2.969 1.184) 4.982 4.830 ( 3.835 0.073 0.717) 3.902 4.897 ( 0.586 -2.146 0.989) 2.434 4.982 ( -1.664 -1.971 -0.265) 2.593 5.019 ( -3.637 2.083 -0.981) 4.304 5.081 ( -2.993 0.810 1.488) 3.439 5.152 ( -1.320 -1.189 -0.279) 1.799 5.178 ( -0.296 -0.856 -5.985) 6.053 5.227 ( -2.283 -3.124 -1.252) 4.067 5.304 ( 1.026 -1.884 -2.026) 2.951 5.322 ( -1.589 -3.239 -4.260) 5.582 5.483 ( 9.970 5.308 -2.157) 11.499 5.692 ( -1.011 5.237 -2.342) 5.826 5.751 ( -2.179 4.045 -3.890) 6.020 5.783 ( -3.778 3.655 -5.994) 7.972 5.956 ( 0.334 0.721 -1.929) 2.086 6.020 ( -2.806 -2.690 -6.948) 7.961 6.090 ( 0.977 -1.293 -0.230) 1.637 6.185 ( -5.550 -2.234 2.084) 6.336 6.340 ( 4.232 -1.527 0.477) 4.524 6.432 ( -4.222 -2.746 0.418) 5.054 6.557 ( 2.534 2.801 1.693) 4.139 6.622 ( -3.622 3.365 2.804) 5.683 6.745 ( 3.179 4.023 -2.183) 5.573 6.837 ( -2.192 0.685 -1.326) 2.652 6.925 ( -0.175 -1.419 -1.789) 2.290 6.947 ( 0.662 -1.975 -1.593) 2.622 7.035 ( 3.268 -4.346 -3.166) 6.292 7.137 ( -3.185 -0.646 -2.432) 4.059 7.253 ( 2.615 1.337 -2.275) 3.714 7.301 ( -2.565 0.167 -2.053) 3.289 7.386 ( 4.685 -2.818 -2.847) 6.164 7.461 ( -0.091 1.457 -2.642) 3.018 7.507 ( 2.881 0.005 -3.597) 4.608 7.568 ( -1.552 -5.398 -3.954) 6.869 7.747 ( 1.970 -0.182 0.306) 2.002 7.822 ( -2.151 2.894 0.730) 3.679 7.946 ( 2.899 3.270 -2.944) 5.269 8.003 ( -0.982 3.309 -3.315) 4.786 8.097 ( 1.938 0.020 -3.143) 3.693 8.127 ( -1.519 1.155 -5.031) 5.381 8.720 ( 4.994 2.657 0.793) 5.712 8.844 ( -7.190 -1.023 1.662) 7.450 9.055 ( 0.337 -0.679 -0.504) 0.910 9.075 ( -1.349 0.124 0.362) 1.402 9.300 ( 8.128 5.794 2.401) 10.266 9.387 ( -1.472 8.499 2.816) 9.074 9.551 ( 4.246 -1.513 3.636) 5.791 9.649 ( -7.122 -1.635 4.046) 8.353 9.912 ( 8.245 -0.538 1.833) 8.464 10.084 ( -7.499 4.585 0.868) 8.832 10.179 ( 3.418 -12.775 1.903) 13.361 10.395 ( -14.709 -13.034 2.589) 19.822 10.688 ( 5.279 -10.447 1.218) 11.768 10.853 ( -9.658 -4.966 0.534) 10.873 11.150 ( 5.531 -8.928 -1.955) 10.683 11.234 ( -3.109 -2.162 0.575) 3.831 11.336 ( 11.854 11.918 0.186) 16.810 11.575 ( -10.043 8.890 -0.166) 13.414 11.835 ( 7.049 0.437 -1.656) 7.254 11.942 ( -2.581 -7.552 -2.062) 8.243 12.489 ( -0.822 3.563 -0.908) 3.768 12.564 ( -9.110 10.135 -0.449) 13.634 13.050 ( 13.130 -9.813 2.036) 16.517 13.283 ( -9.904 -3.015 2.466) 10.643 14.113 ( 10.434 7.546 -2.629) 13.142 14.277 ( -6.770 4.045 -2.074) 8.155 15.060 ( 12.259 3.157 -0.410) 12.666 15.223 ( 1.766 11.026 -0.888) 11.202 15.494 ( -3.386 -4.399 -1.390) 5.722 15.619 ( -8.568 -5.724 -2.463) 10.595 16.815 ( 11.389 -0.653 -1.960) 11.574 17.033 ( -11.367 -10.382 -2.523) 15.600 17.860 ( 3.771 14.227 -3.975) 15.245 17.921 ( -3.116 6.491 -4.213) 8.342 18.615 ( 19.983 -2.302 -2.294) 20.246 18.989 ( -17.312 -6.743 -1.167) 18.615 19.370 ( 5.460 0.898 2.441) 6.048 19.489 ( -6.752 -1.111 1.403) 6.985 19.633 ( 2.253 -1.320 5.651) 6.225 19.668 ( -1.347 -2.295 6.115) 6.669 20.127 ( 3.506 4.682 7.939) 9.861 20.169 ( -0.952 4.033 9.369) 10.244 20.356 ( 9.331 -0.028 11.476) 14.791 20.559 ( -5.781 1.095 9.372) 11.067 20.738 ( 1.327 -6.841 8.134) 10.711 20.933 ( -13.280 -5.402 5.977) 15.533 23.075 ( 5.705 -11.267 -0.810) 12.655 23.241 ( -11.111 -15.146 -1.281) 18.828 23.700 ( 12.609 17.048 -0.074) 21.205 23.881 ( -4.887 12.175 -1.287) 13.182 23.952 ( 2.619 0.853 -0.717) 2.847 24.031 ( -5.206 3.379 0.113) 6.207 24.095 ( 1.643 -0.851 -1.176) 2.192 24.134 ( -1.990 0.059 -0.936) 2.200 24.243 ( 2.985 -0.444 -4.255) 5.217 24.316 ( -3.956 -3.652 -4.257) 6.864 25.217 ( 14.667 -2.747 -2.469) 15.125 25.496 ( -13.177 -6.354 -0.426) 14.635 25.641 ( 6.190 2.636 -0.102) 6.728 25.730 ( -1.262 1.892 0.299) 2.293 25.787 ( 0.167 0.732 1.208) 1.422 25.829 ( -2.561 0.816 1.638) 3.148 26.030 ( 3.039 3.458 1.681) 4.901 26.095 ( -3.446 6.647 0.638) 7.514 26.356 ( 7.819 -2.749 -2.627) 8.695 26.432 ( -0.987 -0.510 -1.531) 1.891 26.604 ( 1.694 -0.742 0.147) 1.855 26.660 ( -3.176 -0.218 -1.796) 3.655 26.750 ( 4.588 1.511 -3.549) 5.994 26.813 ( -0.997 1.125 -5.113) 5.329 27.143 ( 2.053 3.331 -4.363) 5.861 27.166 ( 0.299 3.969 -4.524) 6.026 27.714 ( 1.366 -4.158 3.197) 5.420 27.811 ( -7.830 -1.186 2.488) 8.301 28.014 ( 4.954 -4.220 2.690) 7.042 28.131 ( -6.783 -2.321 2.317) 7.535 28.470 ( 3.129 2.262 2.128) 4.409 28.506 ( -0.542 2.116 1.971) 2.943 29.205 ( 1.585 -1.391 4.947) 5.378 29.244 ( -2.336 -2.529 3.799) 5.127 29.476 ( 0.762 0.705 3.361) 3.518 29.489 ( -0.465 0.656 3.715) 3.801 30.104 ( 3.626 1.702 -1.362) 4.231 30.183 ( -4.415 0.703 -1.117) 4.608 30.348 ( 1.945 -1.624 -0.951) 2.707 30.386 ( -1.841 -1.368 -0.135) 2.298 32.636 ( 5.199 3.818 -1.154) 6.553 32.736 ( -4.854 4.299 -1.205) 6.595 32.932 ( 7.279 -3.306 -1.649) 8.163 33.075 ( -7.149 -3.907 -1.914) 8.368 46.875 ( 0.541 0.136 -1.118) 1.249 46.886 ( -0.567 -0.127 -1.221) 1.352 49.890 ( 0.173 -0.094 1.077) 1.095 49.892 ( -0.064 -0.047 1.034) 1.037 49.963 ( 0.565 0.090 0.419) 0.709 49.978 ( -0.932 -0.283 0.150) 0.985 79.784 ( 9.152 6.483 -1.129) 11.272 79.966 ( -9.086 7.334 -2.176) 11.877 80.401 ( 14.387 -6.263 -7.957) 17.594 80.680 ( -13.871 -8.079 -9.419) 18.612 84.497 ( 2.475 3.359 1.659) 4.490 84.520 ( 0.592 3.836 1.791) 4.274 85.170 ( 5.012 -1.897 0.513) 5.384 85.304 ( -8.212 -4.460 0.748) 9.375 90.144 ( 0.815 1.358 -2.510) 2.968 90.150 ( 0.299 1.756 -3.049) 3.531 90.221 ( 1.685 -0.481 -1.782) 2.499 90.251 ( -1.159 -0.459 -3.154) 3.391 101.334 ( 0.262 0.055 -0.052) 0.273 101.339 ( -0.283 -0.074 0.118) 0.315 102.707 ( 1.295 -1.954 -0.483) 2.394 102.743 ( -2.391 -2.830 -1.083) 3.860 102.838 ( 2.686 3.320 -2.484) 4.940 102.874 ( -0.999 2.487 -2.838) 3.903 103.656 ( 3.245 0.590 0.781) 3.389 103.720 ( -3.214 -0.926 0.279) 3.356 ======================= Grid point 87 (24/30) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -0.773 -0.773 -15.491) 15.530 0.733 ( -13.723 -13.723 -11.966) 22.799 2.347 ( 4.546 4.546 9.242) 11.258 2.392 ( -0.198 -0.198 2.553) 2.569 2.533 ( 3.907 3.907 9.243) 10.768 2.627 ( -3.705 -3.705 8.062) 9.615 2.914 ( 12.253 12.253 1.744) 17.416 3.073 ( -0.122 -0.122 -2.339) 2.346 3.099 ( 2.994 2.994 7.018) 8.197 3.138 ( -1.270 -1.270 1.877) 2.597 3.308 ( -0.561 -0.561 4.922) 4.986 3.334 ( -1.651 -1.651 5.516) 5.990 3.422 ( -3.867 -3.867 6.396) 8.415 3.466 ( -6.017 -6.017 8.540) 12.056 3.608 ( 0.128 0.128 -0.977) 0.994 3.631 ( -1.399 -1.399 -0.499) 2.041 3.802 ( 0.583 0.583 3.950) 4.035 3.852 ( -4.741 -4.741 4.774) 8.231 3.985 ( 6.287 6.287 -3.948) 9.728 4.064 ( 2.570 2.570 -5.106) 6.268 4.118 ( -1.694 -1.694 -3.375) 4.139 4.155 ( -2.245 -2.245 -2.350) 3.950 4.308 ( 2.915 2.915 1.290) 4.320 4.389 ( -2.715 -2.715 1.847) 4.260 4.480 ( 2.796 2.796 -0.158) 3.958 4.504 ( 6.081 6.081 -3.075) 9.133 4.505 ( 1.224 1.224 -0.532) 1.811 4.629 ( -0.192 -0.192 -3.464) 3.474 4.640 ( -2.309 -2.309 -2.738) 4.262 4.719 ( -3.872 -3.872 1.874) 5.787 4.856 ( 0.052 0.052 -1.654) 1.655 4.856 ( -0.844 -0.844 -2.687) 2.940 4.980 ( 3.380 3.380 2.408) 5.352 5.051 ( -1.436 -1.436 0.802) 2.183 5.082 ( 1.258 1.258 -2.974) 3.465 5.120 ( -1.550 -1.550 -1.386) 2.593 5.139 ( -2.386 -2.386 -3.523) 4.879 5.143 ( -4.009 -4.009 2.176) 6.072 5.277 ( -0.565 -0.565 -9.468) 9.502 5.289 ( -1.026 -1.026 -9.192) 9.306 5.653 ( 11.033 11.033 0.724) 15.620 5.785 ( -0.274 -0.274 -1.399) 1.452 5.843 ( 6.884 6.884 0.428) 9.745 5.849 ( 2.946 2.946 -10.584) 11.374 5.936 ( -4.107 -4.107 -9.366) 11.021 5.995 ( -1.019 -1.019 2.703) 3.063 6.016 ( -2.653 -2.653 -3.065) 4.845 6.099 ( -5.646 -5.646 1.452) 8.116 6.345 ( 1.577 1.577 -1.168) 2.518 6.383 ( -2.155 -2.155 -0.874) 3.171 6.624 ( 2.946 2.946 4.002) 5.777 6.659 ( 0.051 0.051 4.028) 4.028 6.823 ( 2.357 2.357 0.473) 3.367 6.847 ( 0.801 0.801 -0.468) 1.226 6.905 ( -0.599 -0.599 -0.351) 0.917 6.936 ( 2.160 2.160 -0.977) 3.207 6.954 ( -1.926 -1.926 -1.232) 2.990 7.079 ( -6.616 -6.616 -1.260) 9.441 7.262 ( 0.873 0.873 -2.034) 2.379 7.292 ( -1.523 -1.523 -2.505) 3.304 7.372 ( 3.187 3.187 -2.536) 5.172 7.457 ( -2.011 -2.011 -3.508) 4.516 7.481 ( -2.802 -2.802 -1.973) 4.426 7.500 ( -1.257 -1.257 -3.104) 3.577 7.846 ( 8.424 8.424 -1.169) 11.970 7.922 ( 5.214 5.214 0.074) 7.374 7.979 ( -0.188 -0.188 -1.952) 1.970 8.059 ( 0.604 0.604 -0.047) 0.856 8.059 ( -0.761 -0.761 -4.460) 4.588 8.130 ( -2.488 -2.488 -2.966) 4.602 8.767 ( 3.142 3.142 -0.675) 4.494 8.829 ( -1.155 -1.155 -0.601) 1.741 8.952 ( -4.447 -4.447 -0.832) 6.344 9.004 ( -6.799 -6.799 -1.343) 9.709 9.521 ( 11.634 11.634 1.025) 16.484 9.542 ( 3.021 3.021 6.394) 7.690 9.558 ( 4.166 4.166 6.487) 8.763 9.725 ( 2.256 2.256 -2.818) 4.257 9.790 ( 0.538 0.538 6.177) 6.224 9.999 ( -8.366 -8.366 1.487) 11.924 10.087 ( -3.012 -3.012 0.088) 4.261 10.184 ( -10.745 -10.745 0.347) 15.200 10.606 ( 5.479 5.479 0.200) 7.751 10.786 ( -6.664 -6.664 -0.705) 9.450 10.972 ( -1.328 -1.328 -2.232) 2.916 11.109 ( -9.625 -9.625 -2.105) 13.773 11.560 ( 9.918 9.918 0.709) 14.044 11.688 ( -0.150 -0.150 1.340) 1.356 11.813 ( -2.633 -2.633 -1.198) 3.912 11.836 ( -1.236 -1.236 -0.195) 1.759 12.610 ( 9.313 9.313 0.232) 13.173 12.785 ( 1.766 1.766 2.644) 3.638 12.875 ( 1.764 1.764 0.134) 2.499 13.120 ( -12.784 -12.784 2.347) 18.230 14.272 ( 7.206 7.206 -2.004) 10.386 14.338 ( 0.739 0.739 -1.977) 2.236 15.140 ( 5.236 5.236 -0.774) 7.446 15.284 ( -8.939 -8.939 -0.664) 12.659 15.483 ( 8.793 8.793 -3.370) 12.884 15.584 ( -1.118 -1.118 -3.717) 4.039 16.788 ( -0.789 -0.789 -2.412) 2.657 16.846 ( -7.341 -7.341 -2.440) 10.664 18.067 ( 7.233 7.233 -4.169) 11.046 18.101 ( 6.573 6.573 -4.537) 10.344 18.609 ( 4.463 4.463 -1.882) 6.586 18.800 ( -12.185 -12.185 -2.002) 17.348 19.399 ( 2.121 2.121 2.124) 3.675 19.448 ( -2.792 -2.792 1.639) 4.275 19.619 ( 0.126 0.126 5.850) 5.853 19.634 ( -1.298 -1.298 6.034) 6.307 20.220 ( 3.988 3.988 9.846) 11.347 20.247 ( 2.165 2.165 10.981) 11.400 20.378 ( 3.883 3.883 10.874) 12.182 20.512 ( -7.723 -7.723 11.268) 15.692 20.679 ( 3.560 3.560 6.833) 8.488 20.800 ( -7.638 -7.638 6.444) 12.578 22.951 ( -1.516 -1.516 -0.958) 2.348 23.014 ( -7.923 -7.923 -1.171) 11.266 23.968 ( 5.281 5.281 0.308) 7.474 23.971 ( 1.354 1.354 -1.172) 2.246 24.011 ( 7.244 7.244 -1.539) 10.360 24.073 ( 1.213 1.213 -0.366) 1.753 24.100 ( 0.251 0.251 -0.751) 0.831 24.175 ( 1.362 1.362 -0.332) 1.954 24.216 ( -4.626 -4.626 -2.678) 7.069 24.233 ( -1.127 -1.127 -2.987) 3.385 25.210 ( 3.109 3.109 -2.658) 5.137 25.335 ( -8.830 -8.830 -1.371) 12.562 25.715 ( 4.024 4.024 -0.083) 5.691 25.773 ( -0.613 -0.613 0.777) 1.164 25.780 ( 1.247 1.247 0.378) 1.804 25.820 ( -1.520 -1.520 1.264) 2.494 26.129 ( 6.225 6.225 -0.040) 8.804 26.218 ( 1.171 1.171 -2.566) 3.055 26.305 ( 1.456 1.456 0.717) 2.180 26.397 ( -3.793 -3.793 -1.011) 5.459 26.594 ( 0.112 0.112 0.874) 0.888 26.621 ( -2.624 -2.624 0.853) 3.807 26.800 ( 2.712 2.712 -7.073) 8.046 26.830 ( -0.127 -0.127 -6.894) 6.896 27.231 ( 4.744 4.744 -4.664) 8.170 27.253 ( 3.321 3.321 -5.086) 6.923 27.646 ( -1.375 -1.375 3.476) 3.983 27.713 ( -7.084 -7.084 2.624) 10.357 28.002 ( 2.276 2.276 1.860) 3.717 28.065 ( -3.826 -3.826 1.520) 5.620 28.517 ( 2.040 2.040 2.448) 3.784 28.534 ( 0.442 0.442 2.421) 2.501 29.183 ( -0.480 -0.480 3.787) 3.848 29.196 ( -1.882 -1.882 3.250) 4.201 29.491 ( 0.654 0.654 4.809) 4.897 29.497 ( 0.075 0.075 5.025) 5.026 30.146 ( 2.488 2.488 -1.085) 3.682 30.185 ( -1.035 -1.035 -0.922) 1.730 30.328 ( 0.118 0.118 -0.767) 0.785 30.352 ( -1.940 -1.940 -0.385) 2.771 32.732 ( 5.809 5.809 -1.327) 8.321 32.839 ( 0.524 0.524 -0.615) 0.963 32.850 ( 0.560 0.560 -2.420) 2.546 32.973 ( -6.353 -6.353 -1.749) 9.154 46.878 ( 0.213 0.213 -1.167) 1.205 46.882 ( -0.208 -0.208 -1.206) 1.241 49.889 ( 0.030 0.030 1.070) 1.071 49.891 ( -0.115 -0.115 1.045) 1.058 49.966 ( 0.222 0.222 0.384) 0.496 49.972 ( -0.337 -0.337 0.294) 0.560 79.950 ( 9.970 9.970 -2.078) 14.252 80.093 ( 0.108 0.108 -1.850) 1.857 80.301 ( 1.531 1.531 -8.617) 8.885 80.479 ( -11.914 -11.914 -8.437) 18.843 84.568 ( 3.146 3.146 1.348) 4.649 84.585 ( 1.813 1.813 1.477) 2.959 85.148 ( 0.493 0.493 0.927) 1.160 85.204 ( -4.956 -4.956 1.123) 7.099 90.172 ( 1.425 1.425 -3.178) 3.764 90.184 ( 0.976 0.976 -4.924) 5.114 90.212 ( 0.167 0.167 -0.679) 0.719 90.234 ( -1.273 -1.273 -2.812) 3.339 101.336 ( 0.098 0.098 -0.006) 0.139 101.338 ( -0.109 -0.109 0.059) 0.165 102.685 ( -0.189 -0.189 -0.357) 0.446 102.699 ( -1.575 -1.575 -0.593) 2.306 102.890 ( 1.890 1.890 -3.006) 4.023 102.904 ( 0.491 0.491 -3.112) 3.188 103.673 ( 1.127 1.127 0.608) 1.706 103.697 ( -1.333 -1.333 0.427) 1.933 ======================= Grid point 100 (25/30) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 0.000 0.000 -10.186) 10.186 0.424 ( 0.000 0.000 -10.186) 10.186 2.173 ( 0.000 0.000 1.735) 1.735 2.173 ( 0.000 0.000 1.735) 1.735 2.537 ( 0.000 0.000 0.600) 0.600 2.639 ( 0.000 0.000 -0.222) 0.222 3.078 ( 0.000 0.000 -1.321) 1.321 3.084 ( 0.000 0.000 12.367) 12.367 3.084 ( 0.000 0.000 12.367) 12.367 3.199 ( 0.000 0.000 -0.885) 0.885 3.345 ( 0.000 0.000 1.211) 1.211 3.345 ( 0.000 0.000 1.211) 1.211 3.562 ( 0.000 0.000 9.841) 9.841 3.646 ( 0.000 0.000 -3.534) 3.534 3.646 ( 0.000 0.000 -3.534) 3.534 3.853 ( 0.000 0.000 -0.794) 0.794 3.853 ( 0.000 0.000 -0.794) 0.794 3.878 ( 0.000 0.000 3.317) 3.317 3.988 ( 0.000 0.000 12.648) 12.648 4.000 ( 0.000 0.000 -5.192) 5.192 4.069 ( 0.000 0.000 -3.410) 3.410 4.103 ( 0.000 0.000 -4.075) 4.075 4.103 ( 0.000 0.000 -4.075) 4.075 4.327 ( 0.000 0.000 -4.384) 4.384 4.342 ( 0.000 0.000 9.909) 9.909 4.437 ( 0.000 0.000 6.482) 6.482 4.595 ( 0.000 0.000 -7.463) 7.463 4.608 ( 0.000 0.000 -4.770) 4.770 4.608 ( 0.000 0.000 -4.770) 4.770 4.703 ( 0.000 0.000 1.115) 1.115 4.703 ( 0.000 0.000 1.115) 1.115 4.917 ( 0.000 0.000 -1.103) 1.103 4.931 ( 0.000 0.000 1.335) 1.335 4.976 ( 0.000 0.000 -2.765) 2.765 4.976 ( 0.000 0.000 -2.765) 2.765 5.181 ( 0.000 0.000 2.857) 2.857 5.243 ( 0.000 0.000 -9.161) 9.161 5.248 ( 0.000 0.000 -3.341) 3.341 5.248 ( 0.000 0.000 -3.341) 3.341 5.312 ( 0.000 0.000 -0.855) 0.855 5.620 ( 0.000 0.000 1.095) 1.095 5.660 ( 0.000 0.000 10.048) 10.048 5.727 ( 0.000 0.000 1.488) 1.488 5.727 ( 0.000 0.000 1.488) 1.488 5.962 ( 0.000 0.000 -3.084) 3.084 6.171 ( 0.000 0.000 -9.623) 9.623 6.242 ( 0.000 0.000 -0.126) 0.126 6.242 ( 0.000 0.000 -0.126) 0.126 6.455 ( 0.000 0.000 0.527) 0.527 6.496 ( 0.000 0.000 1.910) 1.910 6.524 ( 0.000 0.000 3.058) 3.058 6.524 ( 0.000 0.000 3.058) 3.058 6.677 ( 0.000 0.000 -0.847) 0.847 6.845 ( 0.000 0.000 1.095) 1.095 6.898 ( 0.000 0.000 -4.971) 4.971 7.012 ( 0.000 0.000 0.692) 0.692 7.012 ( 0.000 0.000 0.692) 0.692 7.051 ( 0.000 0.000 -2.206) 2.206 7.073 ( 0.000 0.000 -4.540) 4.540 7.186 ( 0.000 0.000 -2.074) 2.074 7.221 ( 0.000 0.000 -5.723) 5.723 7.339 ( 0.000 0.000 -0.662) 0.662 7.339 ( 0.000 0.000 -0.662) 0.662 7.511 ( 0.000 0.000 0.113) 0.113 7.527 ( 0.000 0.000 -2.333) 2.333 7.527 ( 0.000 0.000 -2.333) 2.333 8.061 ( 0.000 0.000 -0.527) 0.527 8.061 ( 0.000 0.000 -0.527) 0.527 8.222 ( 0.000 0.000 0.368) 0.368 8.316 ( 0.000 0.000 0.096) 0.096 8.606 ( 0.000 0.000 0.973) 0.973 8.606 ( 0.000 0.000 0.973) 0.973 9.089 ( 0.000 0.000 2.280) 2.280 9.142 ( 0.000 0.000 -0.075) 0.075 9.278 ( 0.000 0.000 -0.861) 0.861 9.398 ( 0.000 0.000 0.311) 0.311 9.398 ( 0.000 0.000 0.311) 0.311 9.614 ( 0.000 0.000 2.114) 2.114 10.116 ( 0.000 0.000 0.509) 0.509 10.370 ( 0.000 0.000 1.294) 1.294 10.370 ( 0.000 0.000 1.294) 1.294 10.732 ( 0.000 0.000 0.365) 0.365 10.871 ( 0.000 0.000 -0.735) 0.735 10.871 ( 0.000 0.000 -0.735) 0.735 11.040 ( 0.000 0.000 -0.563) 0.563 11.040 ( 0.000 0.000 -0.563) 0.563 11.445 ( 0.000 0.000 -0.184) 0.184 11.528 ( 0.000 0.000 9.367) 9.367 11.811 ( 0.000 0.000 -5.867) 5.867 11.871 ( 0.000 0.000 -0.080) 0.080 12.626 ( 0.000 0.000 -0.465) 0.465 13.003 ( 0.000 0.000 0.404) 0.404 13.003 ( 0.000 0.000 0.404) 0.404 13.224 ( 0.000 0.000 -0.426) 0.426 13.565 ( 0.000 0.000 -3.478) 3.478 14.641 ( 0.000 0.000 0.235) 0.235 14.641 ( 0.000 0.000 0.235) 0.235 14.672 ( 0.000 0.000 -0.242) 0.242 16.041 ( 0.000 0.000 0.078) 0.078 16.058 ( 0.000 0.000 -0.227) 0.227 16.058 ( 0.000 0.000 -0.227) 0.227 17.492 ( 0.000 0.000 -1.244) 1.244 17.492 ( 0.000 0.000 -1.244) 1.244 17.969 ( 0.000 0.000 -2.046) 2.046 17.994 ( 0.000 0.000 -1.078) 1.078 19.283 ( 0.000 0.000 1.477) 1.477 19.481 ( 0.000 0.000 0.664) 0.664 19.631 ( 0.000 0.000 2.532) 2.532 19.804 ( 0.000 0.000 2.470) 2.470 19.804 ( 0.000 0.000 2.470) 2.470 19.912 ( 0.000 0.000 -0.466) 0.466 20.368 ( 0.000 0.000 4.256) 4.256 20.368 ( 0.000 0.000 4.256) 4.256 20.417 ( 0.000 0.000 2.319) 2.319 21.266 ( 0.000 0.000 1.121) 1.121 21.444 ( 0.000 0.000 -0.193) 0.193 23.100 ( 0.000 0.000 0.080) 0.080 23.100 ( 0.000 0.000 0.080) 0.080 23.749 ( 0.000 0.000 -0.731) 0.731 23.749 ( 0.000 0.000 -0.731) 0.731 23.894 ( 0.000 0.000 -0.111) 0.111 24.123 ( 0.000 0.000 -0.040) 0.040 24.123 ( 0.000 0.000 -0.040) 0.040 24.191 ( 0.000 0.000 -0.326) 0.326 24.191 ( 0.000 0.000 -0.326) 0.326 24.392 ( 0.000 0.000 -0.519) 0.519 24.631 ( 0.000 0.000 -2.903) 2.903 25.355 ( 0.000 0.000 -0.414) 0.414 25.678 ( 0.000 0.000 0.545) 0.545 25.888 ( 0.000 0.000 0.392) 0.392 25.888 ( 0.000 0.000 0.392) 0.392 25.901 ( 0.000 0.000 0.493) 0.493 26.040 ( 0.000 0.000 0.330) 0.330 26.040 ( 0.000 0.000 0.330) 0.330 26.096 ( 0.000 0.000 2.074) 2.074 26.406 ( 0.000 0.000 -0.230) 0.230 26.589 ( 0.000 0.000 0.666) 0.666 26.636 ( 0.000 0.000 -0.066) 0.066 26.644 ( 0.000 0.000 -2.008) 2.008 26.644 ( 0.000 0.000 -2.008) 2.008 27.078 ( 0.000 0.000 -1.329) 1.329 27.078 ( 0.000 0.000 -1.329) 1.329 27.886 ( 0.000 0.000 1.422) 1.422 27.886 ( 0.000 0.000 1.422) 1.422 28.230 ( 0.000 0.000 0.712) 0.712 28.391 ( 0.000 0.000 -0.085) 0.085 28.410 ( 0.000 0.000 1.619) 1.619 28.410 ( 0.000 0.000 1.619) 1.619 29.260 ( 0.000 0.000 2.803) 2.803 29.382 ( 0.000 0.000 2.267) 2.267 29.478 ( 0.000 0.000 0.364) 0.364 29.514 ( 0.000 0.000 -0.215) 0.215 29.985 ( 0.000 0.000 -0.690) 0.690 30.294 ( 0.000 0.000 -0.778) 0.778 30.294 ( 0.000 0.000 -0.778) 0.778 30.430 ( 0.000 0.000 0.548) 0.548 32.465 ( 0.000 0.000 -0.438) 0.438 32.776 ( 0.000 0.000 -0.393) 0.393 32.776 ( 0.000 0.000 -0.393) 0.393 33.240 ( 0.000 0.000 -1.093) 1.093 46.845 ( 0.000 0.000 -0.356) 0.356 46.882 ( 0.000 0.000 -0.575) 0.575 49.904 ( 0.000 0.000 0.446) 0.446 49.904 ( 0.000 0.000 0.446) 0.446 49.963 ( 0.000 0.000 0.298) 0.298 50.001 ( 0.000 0.000 -0.426) 0.426 79.542 ( 0.000 0.000 0.264) 0.264 80.044 ( 0.000 0.000 -0.941) 0.941 80.044 ( 0.000 0.000 -0.941) 0.941 80.921 ( 0.000 0.000 -4.121) 4.121 84.454 ( 0.000 0.000 1.098) 1.098 84.454 ( 0.000 0.000 1.098) 1.098 85.068 ( 0.000 0.000 -0.770) 0.770 85.546 ( 0.000 0.000 -1.229) 1.229 90.071 ( 0.000 0.000 -0.663) 0.663 90.071 ( 0.000 0.000 -0.663) 0.663 90.191 ( 0.000 0.000 0.207) 0.207 90.233 ( 0.000 0.000 -0.874) 0.874 101.322 ( 0.000 0.000 -0.102) 0.102 101.354 ( 0.000 0.000 0.148) 0.148 102.702 ( 0.000 0.000 -0.035) 0.035 102.702 ( 0.000 0.000 -0.035) 0.035 102.819 ( 0.000 0.000 -0.947) 0.947 102.819 ( 0.000 0.000 -0.947) 0.947 103.580 ( 0.000 0.000 0.651) 0.651 103.806 ( 0.000 0.000 -0.287) 0.287 ======================= Grid point 101 (26/30) ======================= q-point: ( 0.20 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 11.190 0.000 -8.014) 13.764 0.586 ( 12.772 0.000 -7.948) 15.044 2.290 ( 10.981 0.000 1.958) 11.154 2.380 ( 13.136 0.000 -1.209) 13.192 2.591 ( -3.921 0.000 1.829) 4.326 2.601 ( 10.196 0.000 4.855) 11.293 2.848 ( -13.456 0.000 4.195) 14.095 2.939 ( -9.196 0.000 6.470) 11.245 3.153 ( 3.591 0.000 3.199) 4.809 3.283 ( -2.512 0.000 4.035) 4.753 3.343 ( -0.626 0.000 -0.504) 0.803 3.409 ( 8.874 0.000 5.762) 10.581 3.551 ( -1.460 0.000 -0.545) 1.558 3.613 ( -0.951 0.000 -0.476) 1.064 3.732 ( 3.475 0.000 1.804) 3.916 3.762 ( -5.782 0.000 -1.278) 5.922 3.834 ( -2.606 0.000 -2.592) 3.676 3.914 ( 0.139 0.000 3.852) 3.855 3.946 ( -1.514 0.000 1.947) 2.466 4.003 ( 2.459 0.000 -0.582) 2.527 4.040 ( 3.381 0.000 -0.037) 3.381 4.079 ( 1.960 0.000 2.840) 3.451 4.265 ( -1.032 0.000 -1.305) 1.664 4.291 ( -0.488 0.000 -1.908) 1.969 4.380 ( 0.112 0.000 -1.931) 1.935 4.429 ( -9.805 0.000 -4.257) 10.689 4.440 ( 2.629 0.000 1.312) 2.939 4.590 ( -1.107 0.000 -0.542) 1.232 4.633 ( 0.290 0.000 -1.154) 1.190 4.734 ( 4.173 0.000 0.972) 4.284 4.779 ( 4.792 0.000 -3.608) 5.999 4.921 ( -2.163 0.000 -2.040) 2.973 4.954 ( -1.407 0.000 -1.448) 2.019 4.997 ( 5.121 0.000 -0.403) 5.137 5.013 ( 5.629 0.000 1.474) 5.818 5.162 ( -3.253 0.000 -0.319) 3.269 5.199 ( -4.373 0.000 -3.033) 5.322 5.224 ( 1.737 0.000 -4.227) 4.570 5.284 ( 1.345 0.000 0.226) 1.364 5.393 ( 6.245 0.000 -6.434) 8.966 5.475 ( -5.460 0.000 2.110) 5.854 5.590 ( -5.788 0.000 8.437) 10.231 5.660 ( -5.451 0.000 -0.097) 5.452 5.880 ( 7.287 0.000 1.949) 7.543 5.949 ( -2.681 0.000 -1.621) 3.133 6.029 ( -11.441 0.000 -6.751) 13.284 6.190 ( -5.100 0.000 0.871) 5.173 6.248 ( 0.638 0.000 -1.455) 1.589 6.409 ( -4.087 0.000 1.333) 4.299 6.485 ( -2.214 0.000 1.269) 2.552 6.536 ( 0.827 0.000 3.217) 3.321 6.599 ( -0.066 0.000 -2.115) 2.116 6.663 ( 4.586 0.000 0.161) 4.589 6.804 ( -0.788 0.000 0.957) 1.239 6.935 ( -3.413 0.000 -1.682) 3.805 6.978 ( -1.969 0.000 -1.640) 2.562 7.019 ( 7.326 0.000 -4.213) 8.451 7.091 ( 3.606 0.000 -0.282) 3.617 7.094 ( -3.148 0.000 -1.887) 3.671 7.174 ( 2.385 0.000 -0.738) 2.497 7.230 ( 7.286 0.000 -2.199) 7.611 7.323 ( -2.990 0.000 -2.467) 3.876 7.451 ( 6.660 0.000 -1.682) 6.869 7.534 ( 1.790 0.000 0.062) 1.791 7.599 ( 6.529 0.000 -2.219) 6.895 7.680 ( 12.020 0.000 -1.546) 12.119 7.978 ( -7.552 0.000 0.285) 7.557 8.006 ( -5.047 0.000 -1.851) 5.376 8.131 ( -8.380 0.000 0.833) 8.422 8.183 ( -8.345 0.000 -0.674) 8.373 8.628 ( 2.595 0.000 0.857) 2.733 8.791 ( 13.181 0.000 -0.571) 13.193 9.078 ( -1.541 0.000 1.949) 2.484 9.141 ( -11.479 0.000 -0.401) 11.486 9.242 ( 8.361 0.000 0.917) 8.411 9.380 ( -3.139 0.000 0.464) 3.173 9.438 ( 4.825 0.000 0.013) 4.825 9.669 ( 5.528 0.000 2.100) 5.914 10.035 ( -5.561 0.000 0.648) 5.599 10.278 ( -14.625 0.000 1.259) 14.680 10.441 ( 1.744 0.000 1.989) 2.645 10.638 ( 7.164 0.000 -1.594) 7.339 10.854 ( -1.704 0.000 0.471) 1.768 10.886 ( -5.511 0.000 0.042) 5.511 10.936 ( -2.752 0.000 -0.795) 2.864 11.226 ( 13.137 0.000 0.135) 13.138 11.453 ( -4.077 0.000 5.549) 6.886 11.508 ( -1.202 0.000 -0.669) 1.376 11.769 ( -8.320 0.000 -0.581) 8.340 11.894 ( 7.886 0.000 -3.080) 8.466 12.568 ( -5.353 0.000 -0.334) 5.363 12.714 ( -19.158 0.000 -0.344) 19.161 13.101 ( 8.142 0.000 0.955) 8.198 13.277 ( -0.094 0.000 -0.543) 0.551 13.730 ( 14.021 0.000 -2.078) 14.175 14.424 ( -11.922 0.000 -0.219) 11.924 14.796 ( 14.358 0.000 -0.035) 14.358 14.872 ( 10.420 0.000 0.125) 10.421 15.724 ( -15.299 0.000 -0.037) 15.299 15.949 ( -10.905 0.000 -0.531) 10.917 16.417 ( 19.711 0.000 -0.254) 19.712 17.374 ( -10.603 0.000 -1.227) 10.673 17.527 ( 3.741 0.000 -1.329) 3.970 17.921 ( -5.004 0.000 -1.962) 5.375 18.187 ( 17.936 0.000 -1.018) 17.965 19.309 ( 1.863 0.000 1.137) 2.183 19.361 ( -11.035 0.000 0.417) 11.043 19.647 ( -2.194 0.000 1.772) 2.820 19.693 ( -3.040 0.000 1.377) 3.337 19.810 ( 0.060 0.000 2.439) 2.440 20.042 ( 8.343 0.000 1.657) 8.506 20.301 ( -3.255 0.000 3.340) 4.664 20.400 ( 3.625 0.000 4.333) 5.649 20.541 ( 8.690 0.000 3.152) 9.244 21.140 ( -11.827 0.000 1.718) 11.951 21.326 ( -11.054 0.000 1.042) 11.103 23.169 ( 6.671 0.000 -0.118) 6.672 23.180 ( 7.689 0.000 -0.080) 7.689 23.703 ( -5.850 0.000 -0.850) 5.912 23.709 ( -4.507 0.000 -0.656) 4.554 23.900 ( 1.036 0.000 -0.178) 1.051 24.082 ( -4.352 0.000 0.168) 4.355 24.094 ( -2.686 0.000 -0.118) 2.689 24.146 ( 0.247 0.000 -0.478) 0.538 24.162 ( -2.096 0.000 -0.747) 2.225 24.363 ( -3.355 0.000 -1.722) 3.771 24.850 ( 18.296 0.000 -1.552) 18.361 25.428 ( 6.729 0.000 -0.327) 6.737 25.695 ( 1.786 0.000 0.525) 1.861 25.815 ( -7.678 0.000 0.381) 7.687 25.870 ( -2.413 0.000 0.665) 2.503 25.874 ( -2.384 0.000 0.360) 2.411 26.042 ( -0.119 0.000 1.002) 1.009 26.049 ( 0.220 0.000 0.477) 0.525 26.161 ( 7.151 0.000 -0.223) 7.155 26.412 ( 0.349 0.000 -0.324) 0.477 26.584 ( 0.176 0.000 0.175) 0.248 26.626 ( -0.733 0.000 -0.455) 0.862 26.670 ( 2.293 0.000 -1.175) 2.577 26.696 ( 4.226 0.000 -1.668) 4.543 27.070 ( -0.768 0.000 -1.226) 1.447 27.072 ( -0.545 0.000 -1.517) 1.612 27.864 ( -2.141 0.000 1.461) 2.592 27.870 ( -1.650 0.000 1.122) 1.996 28.178 ( -3.743 0.000 0.901) 3.850 28.299 ( -5.986 0.000 1.193) 6.103 28.445 ( 2.615 0.000 1.521) 3.025 28.466 ( 2.443 0.000 0.370) 2.471 29.277 ( 1.614 0.000 2.834) 3.262 29.377 ( -0.635 0.000 2.397) 2.480 29.482 ( 0.390 0.000 0.285) 0.483 29.509 ( -0.396 0.000 -0.169) 0.430 30.006 ( 2.158 0.000 -0.602) 2.240 30.250 ( -4.114 0.000 -0.558) 4.152 30.310 ( 1.613 0.000 -0.681) 1.751 30.426 ( -0.672 0.000 0.297) 0.734 32.499 ( 3.334 0.000 -0.422) 3.360 32.749 ( -2.713 0.000 -0.395) 2.741 32.822 ( 4.609 0.000 -0.466) 4.632 33.197 ( -4.372 0.000 -0.992) 4.483 46.848 ( 0.328 0.000 -0.376) 0.499 46.878 ( -0.390 0.000 -0.550) 0.675 49.905 ( 0.121 0.000 0.440) 0.457 49.905 ( 0.155 0.000 0.431) 0.458 49.964 ( 0.077 0.000 0.264) 0.275 49.995 ( -0.631 0.000 -0.315) 0.705 79.588 ( 4.676 0.000 0.143) 4.678 79.995 ( -4.952 0.000 -0.850) 5.025 80.131 ( 8.685 0.000 -1.563) 8.825 80.836 ( -8.513 0.000 -3.981) 9.398 84.466 ( 1.191 0.000 0.993) 1.550 84.477 ( 1.934 0.000 0.934) 2.148 85.095 ( 3.033 0.000 -0.507) 3.075 85.489 ( -5.618 0.000 -0.851) 5.682 90.080 ( 0.780 0.000 -0.739) 1.075 90.081 ( 0.849 0.000 -0.824) 1.183 90.194 ( 0.290 0.000 0.087) 0.303 90.228 ( -0.493 0.000 -0.966) 1.085 101.325 ( 0.280 0.000 -0.080) 0.291 101.351 ( -0.334 0.000 0.124) 0.357 102.711 ( 0.934 0.000 -0.075) 0.937 102.718 ( 1.567 0.000 -0.261) 1.589 102.806 ( -1.348 0.000 -0.796) 1.566 102.813 ( -0.729 0.000 -0.963) 1.208 103.603 ( 2.357 0.000 0.543) 2.419 103.785 ( -2.062 0.000 -0.191) 2.071 ======================= Grid point 102 (27/30) ======================= q-point: ( 0.40 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 7.972 0.000 -6.460) 10.261 0.785 ( 5.704 0.000 -6.688) 8.790 2.432 ( 1.379 0.000 5.761) 5.923 2.491 ( -1.898 0.000 5.417) 5.740 2.567 ( 2.730 0.000 0.929) 2.884 2.644 ( -2.165 0.000 -0.219) 2.176 2.791 ( 2.323 0.000 5.507) 5.977 2.930 ( 3.376 0.000 0.716) 3.452 3.200 ( -1.010 0.000 0.829) 1.306 3.272 ( -4.766 0.000 -0.751) 4.825 3.287 ( 10.189 0.000 3.932) 10.922 3.479 ( -3.239 0.000 6.378) 7.153 3.583 ( 1.538 0.000 -2.989) 3.362 3.619 ( 4.724 0.000 2.105) 5.172 3.712 ( -1.291 0.000 2.884) 3.160 3.743 ( -5.159 0.000 -1.807) 5.466 3.794 ( 2.027 0.000 6.049) 6.380 3.825 ( -3.297 0.000 0.344) 3.315 4.010 ( 3.785 0.000 0.093) 3.786 4.071 ( 1.539 0.000 -4.434) 4.693 4.114 ( 3.381 0.000 4.098) 5.312 4.138 ( -0.810 0.000 -1.260) 1.498 4.160 ( -0.727 0.000 -2.445) 2.551 4.211 ( -5.529 0.000 -4.902) 7.388 4.314 ( -2.120 0.000 1.372) 2.525 4.333 ( -3.407 0.000 0.234) 3.415 4.531 ( 3.029 0.000 -1.883) 3.567 4.577 ( -1.672 0.000 -2.995) 3.430 4.663 ( 5.026 0.000 -6.104) 7.907 4.801 ( -5.577 0.000 -0.540) 5.603 4.829 ( 5.069 0.000 2.854) 5.817 4.905 ( 4.431 0.000 -4.940) 6.636 4.931 ( -2.187 0.000 -0.579) 2.262 5.028 ( -5.765 0.000 -2.178) 6.163 5.078 ( -1.044 0.000 -1.373) 1.725 5.108 ( -2.524 0.000 1.586) 2.981 5.151 ( 6.781 0.000 0.936) 6.846 5.254 ( -1.291 0.000 3.861) 4.071 5.363 ( 6.622 0.000 0.082) 6.622 5.429 ( -1.581 0.000 2.152) 2.671 5.491 ( 4.197 0.000 1.678) 4.520 5.561 ( 3.122 0.000 -1.551) 3.486 5.579 ( -0.789 0.000 -2.918) 3.023 5.725 ( -15.959 0.000 0.242) 15.961 5.900 ( -2.147 0.000 -5.881) 6.260 5.934 ( -2.393 0.000 -0.163) 2.399 6.144 ( 1.399 0.000 1.462) 2.024 6.216 ( -4.968 0.000 -0.430) 4.987 6.409 ( 5.730 0.000 2.952) 6.446 6.450 ( -0.716 0.000 -0.161) 0.733 6.496 ( -0.842 0.000 -3.342) 3.447 6.623 ( -7.927 0.000 2.707) 8.376 6.676 ( 5.574 0.000 0.184) 5.577 6.798 ( -4.679 0.000 -0.048) 4.679 6.901 ( 1.018 0.000 -1.511) 1.822 6.938 ( -1.847 0.000 -0.825) 2.023 7.068 ( 3.553 0.000 0.323) 3.568 7.111 ( 0.562 0.000 -2.883) 2.938 7.173 ( 4.498 0.000 -0.759) 4.561 7.247 ( -3.421 0.000 -2.417) 4.189 7.340 ( 10.123 0.000 1.354) 10.214 7.416 ( 9.504 0.000 -3.073) 9.988 7.491 ( -3.735 0.000 0.676) 3.796 7.553 ( -0.803 0.000 -4.253) 4.328 7.716 ( 4.542 0.000 -0.651) 4.588 7.824 ( -3.627 0.000 -0.960) 3.752 7.874 ( 2.616 0.000 0.413) 2.648 7.910 ( -2.880 0.000 -2.440) 3.775 8.004 ( -2.418 0.000 -0.288) 2.435 8.048 ( -5.404 0.000 -2.578) 5.987 8.714 ( 6.590 0.000 0.663) 6.623 8.890 ( -11.180 0.000 0.716) 11.203 9.003 ( 5.477 0.000 -1.582) 5.701 9.053 ( -1.268 0.000 0.283) 1.299 9.329 ( 0.131 0.000 1.444) 1.450 9.347 ( 1.208 0.000 1.163) 1.676 9.607 ( 10.844 0.000 0.427) 10.853 9.734 ( -1.330 0.000 1.694) 2.153 9.952 ( -3.137 0.000 1.023) 3.300 9.995 ( -10.317 0.000 0.525) 10.331 10.428 ( 3.721 0.000 1.434) 3.988 10.641 ( -14.674 0.000 1.926) 14.800 10.865 ( 11.364 0.000 0.665) 11.384 10.947 ( 2.368 0.000 -0.403) 2.402 11.039 ( 14.147 0.000 -0.289) 14.150 11.267 ( -3.301 0.000 0.835) 3.405 11.350 ( -10.874 0.000 1.716) 11.009 11.393 ( -9.627 0.000 -2.078) 9.848 11.786 ( 12.341 0.000 -1.263) 12.406 11.985 ( -2.864 0.000 -1.174) 3.095 12.429 ( -6.551 0.000 -0.182) 6.554 12.456 ( -6.008 0.000 -0.637) 6.042 13.234 ( 4.493 0.000 1.301) 4.678 13.271 ( -0.210 0.000 0.042) 0.214 13.991 ( 12.230 0.000 -1.119) 12.281 14.206 ( -10.843 0.000 -0.625) 10.861 15.055 ( 8.225 0.000 0.286) 8.230 15.079 ( 10.096 0.000 -0.066) 10.097 15.509 ( -3.470 0.000 -0.359) 3.489 15.678 ( -15.547 0.000 -0.799) 15.567 16.791 ( 18.745 0.000 -0.607) 18.755 17.121 ( -15.414 0.000 -0.992) 15.445 17.634 ( 7.184 0.000 -1.536) 7.346 17.788 ( -8.220 0.000 -1.764) 8.407 18.604 ( 23.714 0.000 -1.014) 23.736 19.039 ( -20.405 0.000 -0.549) 20.412 19.394 ( 5.340 0.000 0.717) 5.388 19.516 ( -7.197 0.000 0.444) 7.210 19.740 ( 3.447 0.000 2.514) 4.267 19.793 ( -1.894 0.000 2.486) 3.125 20.177 ( 5.209 0.000 2.574) 5.810 20.248 ( -2.692 0.000 3.025) 4.049 20.527 ( 9.689 0.000 4.276) 10.591 20.682 ( 0.817 0.000 3.501) 3.595 20.923 ( -3.916 0.000 2.790) 4.809 21.078 ( -13.271 0.000 2.373) 13.482 23.332 ( 9.827 0.000 -0.363) 9.834 23.365 ( 10.853 0.000 -0.204) 10.855 23.533 ( -10.568 0.000 -0.589) 10.585 23.570 ( -9.645 0.000 -0.406) 9.654 23.937 ( 2.670 0.000 -0.172) 2.675 23.999 ( -3.847 0.000 0.169) 3.851 24.086 ( 1.259 0.000 -0.692) 1.437 24.118 ( -1.929 0.000 -0.563) 2.010 24.187 ( 3.535 0.000 -1.371) 3.791 24.276 ( -5.144 0.000 -1.966) 5.506 25.226 ( 19.364 0.000 -0.721) 19.378 25.524 ( -5.482 0.000 -0.367) 5.494 25.652 ( -1.211 0.000 0.415) 1.280 25.727 ( -0.668 0.000 0.327) 0.744 25.799 ( -2.722 0.000 0.682) 2.806 25.823 ( -2.752 0.000 0.515) 2.800 26.040 ( 0.064 0.000 0.861) 0.864 26.045 ( -0.378 0.000 0.407) 0.556 26.319 ( 7.289 0.000 -1.706) 7.486 26.403 ( -1.781 0.000 -0.903) 1.997 26.596 ( 0.857 0.000 -0.507) 0.996 26.611 ( -0.724 0.000 -0.713) 1.016 26.726 ( 3.201 0.000 -0.307) 3.216 26.758 ( 0.966 0.000 -1.080) 1.449 27.055 ( -0.458 0.000 -1.295) 1.374 27.059 ( -0.702 0.000 -1.758) 1.893 27.822 ( -1.382 0.000 1.205) 1.834 27.831 ( -1.930 0.000 0.935) 2.145 28.138 ( 0.264 0.000 1.291) 1.318 28.189 ( -4.741 0.000 1.430) 4.952 28.487 ( 1.439 0.000 1.099) 1.810 28.495 ( 0.584 0.000 0.483) 0.758 29.315 ( 2.191 0.000 2.845) 3.591 29.354 ( -1.731 0.000 2.662) 3.175 29.491 ( 0.525 0.000 0.103) 0.535 29.501 ( -0.466 0.000 -0.090) 0.475 30.067 ( 4.102 0.000 -0.441) 4.126 30.157 ( -5.089 0.000 -0.392) 5.104 30.352 ( 2.516 0.000 -0.403) 2.548 30.398 ( -2.128 0.000 -0.051) 2.129 32.582 ( 4.979 0.000 -0.401) 4.995 32.677 ( -4.611 0.000 -0.397) 4.628 32.940 ( 7.270 0.000 -0.617) 7.296 33.083 ( -7.121 0.000 -0.793) 7.165 46.857 ( 0.556 0.000 -0.427) 0.701 46.868 ( -0.594 0.000 -0.492) 0.771 49.907 ( 0.111 0.000 0.425) 0.439 49.908 ( 0.071 0.000 0.415) 0.421 49.968 ( 0.419 0.000 0.143) 0.443 49.980 ( -0.770 0.000 -0.075) 0.774 79.711 ( 7.755 0.000 -0.187) 7.757 79.867 ( -7.917 0.000 -0.576) 7.938 80.352 ( 13.515 0.000 -2.724) 13.787 80.618 ( -13.399 0.000 -3.556) 13.863 84.493 ( 1.286 0.000 0.772) 1.500 84.504 ( 0.399 0.000 0.703) 0.808 85.192 ( 7.070 0.000 -0.104) 7.070 85.348 ( -8.439 0.000 -0.233) 8.442 90.094 ( 0.534 0.000 -0.871) 1.021 90.095 ( 0.451 0.000 -0.964) 1.064 90.203 ( 0.609 0.000 -0.380) 0.718 90.216 ( -0.730 0.000 -0.913) 1.169 101.333 ( 0.476 0.000 -0.019) 0.477 101.342 ( -0.509 0.000 0.059) 0.513 102.736 ( 1.616 0.000 -0.214) 1.631 102.753 ( 1.632 0.000 -0.627) 1.748 102.774 ( -1.509 0.000 -0.533) 1.600 102.791 ( -1.477 0.000 -0.926) 1.743 103.662 ( 3.568 0.000 0.302) 3.581 103.731 ( -3.396 0.000 0.037) 3.396 ======================= Grid point 106 (28/30) ======================= q-point: ( 0.20 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( -3.946 -3.946 -12.629) 13.807 0.797 ( 6.391 6.391 -6.464) 11.112 2.312 ( 4.603 4.603 -1.816) 6.758 2.525 ( 0.263 0.263 4.090) 4.107 2.617 ( 4.940 4.940 3.423) 7.780 2.639 ( 9.693 9.693 7.696) 15.721 2.738 ( -5.978 -5.978 1.997) 8.687 2.996 ( -0.385 -0.385 -2.583) 2.640 3.084 ( -1.837 -1.837 2.730) 3.769 3.227 ( -0.026 -0.026 8.185) 8.185 3.415 ( 0.235 0.235 3.834) 3.848 3.507 ( 6.688 6.688 0.932) 9.505 3.517 ( -1.534 -1.534 4.260) 4.781 3.608 ( -0.110 -0.110 -7.469) 7.470 3.676 ( -3.315 -3.315 2.201) 5.179 3.742 ( -3.742 -3.742 -0.309) 5.302 3.823 ( -0.988 -0.988 6.504) 6.652 3.894 ( -0.030 -0.030 2.587) 2.588 3.914 ( -0.040 -0.040 -6.711) 6.711 4.024 ( 1.722 1.722 4.424) 5.050 4.080 ( 2.877 2.877 0.809) 4.148 4.168 ( 4.126 4.126 -4.059) 7.108 4.240 ( -2.512 -2.512 -0.947) 3.676 4.302 ( -2.718 -2.718 2.489) 4.580 4.333 ( 0.441 0.441 -1.447) 1.575 4.444 ( 1.993 1.993 -1.612) 3.247 4.452 ( -4.728 -4.728 -3.721) 7.652 4.547 ( 3.272 3.272 0.224) 4.633 4.665 ( -0.778 -0.778 -1.557) 1.906 4.726 ( 2.410 2.410 -1.040) 3.564 4.820 ( 2.658 2.658 -2.913) 4.756 4.907 ( -2.158 -2.158 -0.767) 3.147 4.936 ( -2.363 -2.363 -0.356) 3.361 5.000 ( 1.048 1.048 -1.559) 2.151 5.045 ( 2.715 2.715 0.121) 3.841 5.165 ( -2.316 -2.316 -2.141) 3.913 5.211 ( 2.049 2.049 1.598) 3.309 5.224 ( -0.633 -0.633 -1.681) 1.904 5.268 ( -2.306 -2.306 -2.746) 4.263 5.350 ( -3.087 -3.087 1.238) 4.538 5.477 ( 7.360 7.360 -5.280) 11.671 5.528 ( -6.075 -6.075 7.740) 11.563 5.665 ( -1.564 -1.564 -0.523) 2.272 5.895 ( -6.944 -6.944 -3.000) 10.269 5.942 ( 4.874 4.874 1.481) 7.050 5.964 ( -3.869 -3.869 -5.234) 7.572 6.131 ( -4.211 -4.211 -0.047) 5.956 6.269 ( -1.367 -1.367 0.018) 1.934 6.385 ( -2.515 -2.515 2.673) 4.449 6.492 ( -1.967 -1.967 -0.290) 2.796 6.552 ( 3.127 3.127 2.018) 4.861 6.620 ( 0.534 0.534 -1.559) 1.732 6.722 ( 6.926 6.926 1.438) 9.899 6.805 ( 0.070 0.070 1.190) 1.195 6.868 ( -2.146 -2.146 -1.932) 3.598 6.975 ( -2.568 -2.568 -1.065) 3.785 6.989 ( -1.853 -1.853 -1.509) 3.024 7.117 ( 7.397 7.397 -2.549) 10.767 7.138 ( -0.373 -0.373 -0.767) 0.930 7.190 ( 2.865 2.865 -2.185) 4.603 7.290 ( 3.006 3.006 -1.978) 4.689 7.354 ( 1.484 1.484 -1.843) 2.793 7.391 ( -0.452 -0.452 -1.787) 1.898 7.570 ( -0.907 -0.907 -0.324) 1.323 7.669 ( 4.282 4.282 -2.131) 6.419 7.741 ( 7.388 7.388 -0.109) 10.449 7.959 ( -3.592 -3.592 -0.327) 5.090 7.983 ( 0.475 0.475 -1.050) 1.247 8.091 ( -4.514 -4.514 -1.419) 6.539 8.099 ( -5.406 -5.406 0.209) 7.648 8.660 ( 1.957 1.957 -0.128) 2.771 8.890 ( 9.156 9.156 -0.856) 12.977 9.020 ( -6.104 -6.104 1.122) 8.705 9.146 ( -1.374 -1.374 0.293) 1.964 9.256 ( 2.417 2.417 1.583) 3.767 9.428 ( 1.852 1.852 0.132) 2.623 9.464 ( 4.524 4.524 0.403) 6.410 9.719 ( 5.518 5.518 2.259) 8.124 9.973 ( -7.753 -7.753 0.847) 10.997 10.237 ( -5.998 -5.998 0.835) 8.523 10.239 ( -6.652 -6.652 0.613) 9.427 10.659 ( -10.707 -10.707 0.562) 15.152 10.741 ( -5.815 -5.815 0.297) 8.230 10.912 ( 9.434 9.434 -1.246) 13.400 11.000 ( -0.786 -0.786 -0.677) 1.302 11.228 ( 3.435 3.435 1.364) 5.046 11.388 ( -6.518 -6.518 3.424) 9.833 11.614 ( 5.650 5.650 -0.428) 8.001 11.740 ( -1.164 -1.164 -0.674) 1.780 11.893 ( 0.469 0.469 -2.310) 2.404 12.529 ( -3.336 -3.336 -0.335) 4.729 12.813 ( -4.447 -4.447 0.120) 6.289 12.843 ( -1.831 -1.831 0.208) 2.598 13.402 ( 1.659 1.659 0.349) 2.372 13.842 ( 11.210 11.210 -1.606) 15.934 14.372 ( -5.537 -5.537 -0.430) 7.843 14.836 ( 8.252 8.252 -0.104) 11.671 15.030 ( 11.169 11.169 -0.118) 15.796 15.681 ( -6.321 -6.321 -0.442) 8.951 15.756 ( -13.161 -13.161 -0.228) 18.614 16.570 ( 11.327 11.327 -0.569) 16.029 17.209 ( -11.216 -11.216 -1.166) 15.905 17.682 ( 9.051 9.051 -1.460) 12.883 17.904 ( -1.776 -1.776 -1.860) 3.125 18.275 ( 10.124 10.124 -0.917) 14.347 19.253 ( -10.607 -10.607 -0.032) 15.001 19.334 ( 2.350 2.350 1.028) 3.478 19.631 ( -5.150 -5.150 0.340) 7.291 19.677 ( 1.574 1.574 2.477) 3.330 19.784 ( -1.106 -1.106 2.552) 2.993 20.125 ( 6.597 6.597 2.201) 9.586 20.310 ( 0.616 0.616 3.441) 3.549 20.415 ( 2.294 2.294 4.202) 5.308 20.600 ( 5.762 5.762 3.221) 8.762 21.033 ( -10.028 -10.028 2.369) 14.378 21.238 ( -8.693 -8.693 1.627) 12.400 23.036 ( -2.843 -2.843 -0.106) 4.022 23.431 ( 14.549 14.549 -0.116) 20.575 23.460 ( -13.532 -13.532 -0.637) 19.148 23.851 ( 4.137 4.137 -1.046) 5.943 23.904 ( 0.799 0.799 -0.211) 1.150 24.053 ( -0.388 -0.388 -0.048) 0.551 24.114 ( -1.434 -1.434 -0.340) 2.056 24.148 ( 0.343 0.343 -0.224) 0.534 24.177 ( 0.017 0.017 -0.762) 0.762 24.328 ( -3.333 -3.333 -1.532) 4.956 24.923 ( 8.878 8.878 -1.517) 12.647 25.496 ( 6.163 6.163 -0.253) 8.720 25.715 ( 1.925 1.925 0.443) 2.759 25.732 ( -8.544 -8.544 0.489) 12.093 25.834 ( -2.176 -2.176 0.241) 3.087 25.890 ( -0.371 -0.371 0.722) 0.893 26.020 ( 0.446 0.446 0.742) 0.974 26.138 ( 1.111 1.111 -0.070) 1.573 26.156 ( 4.873 4.873 -0.468) 6.908 26.418 ( 0.361 0.361 -0.347) 0.617 26.591 ( 0.461 0.461 -0.057) 0.655 26.636 ( 0.724 0.724 -0.434) 1.112 26.681 ( 0.970 0.970 -0.803) 1.589 26.717 ( 2.154 2.154 -1.760) 3.518 27.061 ( 0.034 0.034 -1.477) 1.478 27.089 ( 1.033 1.033 -1.384) 2.012 27.793 ( -3.417 -3.417 1.247) 4.990 27.937 ( 2.422 2.422 1.272) 3.653 28.058 ( -7.721 -7.721 0.872) 10.955 28.297 ( -5.181 -5.181 1.281) 7.438 28.429 ( 3.621 3.621 0.830) 5.188 28.522 ( 2.204 2.204 0.929) 3.252 29.275 ( -0.100 -0.100 2.494) 2.498 29.348 ( -2.445 -2.445 1.863) 3.928 29.495 ( 1.289 1.289 0.612) 1.923 29.527 ( 1.199 1.199 0.557) 1.785 30.026 ( 2.122 2.122 -0.550) 3.051 30.239 ( -2.182 -2.182 -0.466) 3.120 30.300 ( 0.318 0.318 -0.590) 0.742 30.417 ( -1.065 -1.065 0.136) 1.513 32.534 ( 3.424 3.424 -0.421) 4.861 32.792 ( 0.695 0.695 -0.572) 1.138 32.796 ( 0.912 0.912 -0.352) 1.337 33.155 ( -4.194 -4.194 -0.910) 6.001 46.851 ( 0.268 0.268 -0.393) 0.546 46.875 ( -0.312 -0.312 -0.533) 0.691 49.904 ( 0.019 0.019 0.432) 0.433 49.908 ( 0.100 0.100 0.424) 0.447 49.965 ( 0.098 0.098 0.234) 0.272 49.990 ( -0.477 -0.477 -0.223) 0.710 79.637 ( 4.985 4.985 0.001) 7.050 80.052 ( 0.364 0.364 -0.863) 1.004 80.102 ( 2.441 2.441 -1.933) 3.956 80.754 ( -8.197 -8.197 -3.814) 12.204 84.480 ( 1.725 1.725 0.828) 2.576 84.513 ( 2.630 2.630 0.882) 3.823 85.107 ( 1.604 1.604 -0.326) 2.292 85.436 ( -5.221 -5.221 -0.562) 7.405 90.088 ( 0.794 0.794 -0.991) 1.498 90.089 ( 0.799 0.799 -0.856) 1.417 90.196 ( 0.187 0.187 0.026) 0.266 90.224 ( -0.425 -0.425 -0.992) 1.160 101.327 ( 0.226 0.226 -0.062) 0.326 101.348 ( -0.270 -0.270 0.104) 0.395 102.694 ( -0.374 -0.374 -0.075) 0.535 102.757 ( 2.499 2.499 -0.470) 3.565 102.768 ( -2.250 -2.250 -0.658) 3.249 102.835 ( 0.701 0.701 -1.001) 1.409 103.621 ( 1.787 1.787 0.465) 2.570 103.768 ( -1.734 -1.734 -0.114) 2.456 ======================= Grid point 107 (29/30) ======================= q-point: ( 0.40 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 16.609 -17.323 -8.035) 25.308 0.773 ( -9.003 -7.913 -6.208) 13.498 2.413 ( 4.711 -2.438 -0.520) 5.330 2.508 ( -3.307 1.058 6.550) 7.413 2.591 ( 1.291 1.733 3.353) 3.989 2.704 ( -1.645 7.868 2.451) 8.404 2.824 ( 5.161 2.434 4.268) 7.126 2.964 ( -3.690 2.937 -0.678) 4.764 3.143 ( 8.192 -2.359 -1.175) 8.605 3.250 ( -1.207 -0.075 4.841) 4.990 3.406 ( 2.765 3.865 0.564) 4.785 3.499 ( 1.689 -0.052 1.472) 2.240 3.525 ( -5.561 -1.901 3.722) 6.957 3.590 ( -4.144 -2.432 1.150) 4.941 3.692 ( 3.257 -3.579 3.169) 5.784 3.727 ( -0.107 1.817 0.968) 2.062 3.794 ( 2.773 0.953 5.425) 6.166 3.874 ( -2.373 3.743 1.794) 4.781 3.932 ( 2.943 -4.071 -6.022) 7.842 4.038 ( -4.062 -4.091 1.474) 5.950 4.121 ( 1.151 -0.541 1.029) 1.636 4.155 ( -2.111 -0.471 -3.944) 4.498 4.235 ( 3.593 7.953 1.326) 8.827 4.285 ( 0.730 5.307 -0.663) 5.398 4.344 ( -0.077 0.770 -1.549) 1.731 4.370 ( -3.176 5.159 -3.241) 6.871 4.504 ( 2.246 -0.502 -2.953) 3.744 4.561 ( -2.575 -1.238 -2.072) 3.529 4.665 ( 3.523 -1.601 0.259) 3.878 4.784 ( -3.928 -0.509 -1.572) 4.261 4.829 ( 1.533 -3.081 -2.544) 4.280 4.884 ( -0.320 -3.314 -1.635) 3.709 4.911 ( 3.886 1.956 -2.185) 4.868 5.016 ( -4.214 -0.466 -2.301) 4.824 5.063 ( 0.833 -2.349 1.238) 2.783 5.085 ( -1.659 -0.354 -1.957) 2.590 5.185 ( 1.467 -0.731 2.649) 3.115 5.242 ( -0.360 -3.110 1.616) 3.523 5.278 ( 0.827 -9.519 -0.666) 9.578 5.352 ( -6.359 -3.010 3.192) 7.726 5.492 ( 11.133 4.561 1.132) 12.084 5.627 ( 3.517 6.425 -2.402) 7.709 5.648 ( 1.276 3.936 -3.383) 5.344 5.732 ( -9.578 0.771 -1.224) 9.686 5.867 ( -2.604 -1.646 -4.174) 5.187 5.955 ( -5.510 1.915 -0.173) 5.836 6.105 ( 3.101 -3.341 0.293) 4.567 6.193 ( -5.258 -2.639 -0.281) 5.890 6.369 ( 1.656 -2.656 1.638) 3.532 6.425 ( -3.778 -2.721 -0.830) 4.729 6.598 ( 3.864 7.842 1.268) 8.834 6.683 ( 0.500 4.082 2.125) 4.629 6.748 ( 0.308 6.456 1.438) 6.621 6.827 ( -2.027 2.072 0.169) 2.904 6.884 ( 1.293 -0.832 -1.614) 2.229 6.928 ( -2.757 -1.283 -0.592) 3.098 7.007 ( 6.538 -3.242 0.181) 7.299 7.108 ( -2.356 -0.175 -0.809) 2.497 7.214 ( 2.285 1.653 -0.952) 2.976 7.246 ( -0.884 -0.126 -2.597) 2.746 7.347 ( 5.486 -2.248 -0.344) 5.939 7.411 ( 4.130 0.529 -2.004) 4.621 7.444 ( 1.374 -1.182 -1.920) 2.640 7.493 ( -4.472 -4.938 -2.375) 7.073 7.740 ( 4.725 1.297 -0.606) 4.937 7.845 ( -2.515 4.628 1.340) 5.436 7.901 ( 0.335 1.946 -1.526) 2.496 7.951 ( -3.376 2.683 -1.619) 4.606 8.034 ( 1.767 3.917 -1.862) 4.683 8.061 ( -0.838 -0.658 -1.464) 1.810 8.724 ( 5.319 0.831 -0.117) 5.384 8.865 ( -8.667 -2.248 0.468) 8.966 9.027 ( 3.016 -0.466 -1.182) 3.272 9.079 ( -3.727 -0.277 -0.058) 3.737 9.341 ( 6.089 4.403 1.249) 7.617 9.423 ( -1.217 8.351 0.870) 8.484 9.600 ( 6.524 0.607 1.126) 6.648 9.712 ( -7.386 -2.106 1.681) 7.863 9.949 ( 6.942 1.165 1.185) 7.138 10.100 ( -7.367 4.621 0.518) 8.712 10.204 ( 4.311 -15.372 0.539) 15.975 10.431 ( -13.630 -16.003 0.876) 21.039 10.708 ( 4.835 -9.666 0.550) 10.822 10.863 ( -8.423 -5.705 0.327) 10.179 11.120 ( 6.523 -8.860 -0.757) 11.028 11.248 ( -7.326 -5.905 0.529) 9.425 11.340 ( 10.361 12.816 0.103) 16.480 11.570 ( -10.381 10.337 -0.223) 14.651 11.810 ( 8.115 2.276 -0.634) 8.452 11.914 ( -0.871 -6.382 -0.695) 6.479 12.477 ( -0.694 3.754 -0.237) 3.825 12.558 ( -9.671 11.879 -0.137) 15.319 13.079 ( 13.888 -10.317 0.694) 17.315 13.315 ( -9.517 -2.537 0.739) 9.877 14.075 ( 11.183 8.064 -0.978) 13.822 14.247 ( -7.196 3.873 -0.722) 8.203 15.055 ( 12.522 2.410 -0.127) 12.752 15.212 ( 2.731 9.911 -0.266) 10.284 15.475 ( -5.110 -4.667 -0.468) 6.936 15.585 ( -9.004 -6.373 -0.838) 11.063 16.784 ( 10.913 -1.254 -0.824) 11.016 16.994 ( -11.031 -10.394 -1.044) 15.192 17.800 ( 3.743 13.940 -1.534) 14.515 17.858 ( -2.731 6.796 -1.644) 7.506 18.580 ( 20.023 -2.031 -0.946) 20.148 18.966 ( -18.620 -7.445 -0.729) 20.067 19.402 ( 4.631 0.843 0.731) 4.763 19.509 ( -6.367 -1.009 0.494) 6.465 19.722 ( 2.505 -1.390 2.424) 3.753 19.762 ( -1.544 -2.299 2.490) 3.724 20.242 ( 4.784 5.790 2.849) 8.033 20.302 ( -1.680 5.131 3.274) 6.314 20.523 ( 9.060 -0.340 4.194) 9.990 20.696 ( -2.469 1.419 3.516) 4.524 20.858 ( -0.411 -6.115 3.096) 6.866 21.028 ( -11.963 -5.053 2.514) 13.228 23.063 ( 5.254 -11.301 -0.323) 12.467 23.221 ( -10.801 -15.112 -0.520) 18.583 23.700 ( 12.499 17.965 0.014) 21.885 23.859 ( -3.349 11.373 -0.623) 11.872 23.941 ( 3.004 0.436 -0.291) 3.049 24.037 ( -6.086 3.767 0.285) 7.164 24.076 ( 1.874 -0.522 -0.594) 2.034 24.119 ( -2.447 0.555 -0.417) 2.544 24.184 ( 2.117 -0.137 -1.349) 2.514 24.250 ( -4.296 -2.579 -1.775) 5.316 25.182 ( 16.386 -3.240 -0.853) 16.725 25.490 ( -14.221 -6.132 -0.123) 15.487 25.641 ( 6.118 1.808 0.037) 6.380 25.735 ( -2.145 1.561 0.130) 2.656 25.806 ( 1.091 0.537 0.498) 1.314 25.856 ( -2.847 0.951 0.785) 3.103 26.048 ( 2.269 2.265 0.341) 3.224 26.099 ( -2.716 4.506 -0.093) 5.262 26.313 ( 7.701 -0.785 -1.196) 7.833 26.407 ( -2.142 -0.039 -0.713) 2.258 26.601 ( 0.941 0.229 -0.293) 1.012 26.630 ( -1.512 1.816 -0.824) 2.503 26.716 ( 2.393 -1.639 -0.505) 2.944 26.745 ( -0.077 -0.654 -1.456) 1.598 27.081 ( 1.798 3.313 -1.533) 4.070 27.103 ( -0.001 4.016 -1.491) 4.284 27.761 ( 0.996 -3.981 1.172) 4.268 27.849 ( -7.594 -1.319 0.997) 7.772 28.057 ( 4.835 -4.794 1.147) 6.905 28.170 ( -6.752 -3.223 1.132) 7.567 28.504 ( 3.129 2.564 0.913) 4.147 28.539 ( -0.470 2.599 0.923) 2.798 29.279 ( 0.639 -2.889 1.951) 3.544 29.303 ( -1.921 -3.889 1.649) 4.640 29.523 ( 1.342 2.520 1.074) 3.051 29.539 ( -0.134 2.585 1.118) 2.820 30.085 ( 3.853 1.813 -0.443) 4.281 30.167 ( -4.467 0.832 -0.388) 4.561 30.333 ( 2.533 -1.574 -0.386) 3.007 30.383 ( -2.395 -1.557 -0.121) 2.859 32.619 ( 5.156 3.698 -0.430) 6.360 32.718 ( -4.816 4.090 -0.453) 6.335 32.908 ( 7.017 -3.234 -0.591) 7.749 33.046 ( -6.852 -3.751 -0.746) 7.847 46.858 ( 0.451 0.103 -0.436) 0.636 46.867 ( -0.477 -0.117 -0.489) 0.693 49.906 ( 0.135 -0.098 0.417) 0.449 49.908 ( -0.066 -0.056 0.413) 0.422 49.969 ( 0.372 0.074 0.137) 0.403 49.979 ( -0.599 -0.150 -0.030) 0.618 79.768 ( 8.256 5.773 -0.385) 10.082 79.934 ( -8.388 6.652 -0.830) 10.738 80.291 ( 12.736 -5.982 -2.600) 14.309 80.545 ( -12.836 -7.338 -3.356) 15.161 84.522 ( 2.250 3.024 0.651) 3.825 84.546 ( 0.228 3.625 0.665) 3.692 85.174 ( 5.566 -1.592 -0.009) 5.789 85.307 ( -7.606 -4.000 -0.088) 8.594 90.103 ( 0.516 0.801 -1.139) 1.485 90.104 ( 0.460 0.764 -1.110) 1.424 90.202 ( 0.486 -0.050 -0.309) 0.578 90.213 ( -0.638 -0.268 -0.825) 1.077 101.333 ( 0.385 0.081 -0.012) 0.394 101.341 ( -0.411 -0.107 0.051) 0.428 102.699 ( 0.926 -1.729 -0.187) 1.971 102.727 ( -1.874 -2.421 -0.404) 3.088 102.804 ( 2.151 2.800 -0.796) 3.619 102.834 ( -0.856 2.164 -0.982) 2.525 103.667 ( 2.839 0.494 0.281) 2.895 103.723 ( -2.804 -0.819 0.068) 2.922 ======================= Grid point 112 (30/30) ======================= q-point: ( 0.40 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 1.576 1.576 -11.755) 11.965 0.521 ( -16.458 -16.458 -6.806) 24.250 2.389 ( 0.460 0.460 -1.223) 1.386 2.439 ( -4.503 -4.503 0.609) 6.398 2.724 ( 8.206 8.206 7.317) 13.719 2.821 ( -0.051 -0.051 7.863) 7.863 2.896 ( 7.122 7.122 -0.660) 10.093 3.001 ( -1.388 -1.388 -2.145) 2.908 3.119 ( 1.373 1.373 -0.679) 2.057 3.206 ( -5.237 -5.237 0.713) 7.440 3.437 ( 1.846 1.846 -3.118) 4.067 3.501 ( 0.792 0.792 11.756) 11.809 3.508 ( -0.896 -0.896 -2.841) 3.111 3.602 ( 3.495 3.495 6.037) 7.802 3.608 ( -3.777 -3.777 5.089) 7.378 3.705 ( -3.292 -3.292 8.333) 9.546 3.842 ( -4.275 -4.275 -3.909) 7.200 3.854 ( -3.407 -3.407 -5.967) 7.670 3.939 ( 9.866 9.866 0.644) 13.967 4.055 ( 1.700 1.700 2.360) 3.369 4.095 ( -0.600 -0.600 3.246) 3.355 4.130 ( -2.244 -2.244 -0.142) 3.177 4.337 ( 3.257 3.257 0.719) 4.662 4.365 ( 4.786 4.786 -1.867) 7.021 4.411 ( 4.092 4.092 -5.052) 7.682 4.474 ( 3.658 3.658 -1.341) 5.345 4.497 ( -4.105 -4.105 0.369) 5.817 4.571 ( 3.671 3.671 -0.760) 5.247 4.600 ( -3.158 -3.158 -1.493) 4.710 4.704 ( -4.768 -4.768 -2.227) 7.101 4.780 ( -3.625 -3.625 -4.750) 6.989 4.786 ( -4.854 -4.854 -2.634) 7.353 4.994 ( 4.142 4.142 -1.013) 5.945 5.001 ( 1.044 1.044 -2.116) 2.580 5.064 ( 0.147 0.147 1.432) 1.447 5.087 ( -1.355 -1.355 -1.110) 2.214 5.090 ( -0.684 -0.684 -3.069) 3.218 5.136 ( -3.978 -3.978 0.642) 5.663 5.211 ( -2.112 -2.112 -0.051) 2.988 5.246 ( -6.193 -6.193 1.926) 8.968 5.677 ( 11.129 11.129 0.826) 15.760 5.681 ( 1.768 1.768 -4.200) 4.888 5.706 ( -0.976 -0.976 -4.334) 4.549 5.834 ( 9.130 9.130 -0.520) 12.922 5.837 ( -2.878 -2.878 -1.266) 4.262 6.000 ( -2.495 -2.495 0.378) 3.549 6.020 ( -0.674 -0.674 0.138) 0.963 6.108 ( -5.601 -5.601 -0.185) 7.923 6.342 ( 0.462 0.462 0.384) 0.757 6.375 ( -2.385 -2.385 -0.133) 3.375 6.698 ( 3.152 3.152 2.373) 5.050 6.744 ( 0.145 0.145 3.115) 3.122 6.823 ( 0.092 0.092 -1.222) 1.229 6.830 ( 0.260 0.260 -0.542) 0.655 6.910 ( 1.720 1.720 1.194) 2.709 6.954 ( 3.569 3.569 1.499) 5.266 6.972 ( 0.905 0.905 1.555) 2.015 7.074 ( -4.007 -4.007 0.085) 5.668 7.228 ( 0.499 0.499 -0.832) 1.091 7.242 ( -0.576 -0.576 -1.866) 2.036 7.320 ( 1.659 1.659 -1.659) 2.873 7.377 ( -3.195 -3.195 -3.106) 5.483 7.440 ( -0.712 -0.712 -1.984) 2.225 7.441 ( -1.067 -1.067 -1.229) 1.946 7.826 ( 7.525 7.525 -0.678) 10.663 7.920 ( 1.653 1.653 -0.335) 2.361 7.948 ( 0.708 0.708 -0.961) 1.388 7.989 ( -1.253 -1.253 -1.801) 2.527 8.051 ( 3.185 3.185 -0.732) 4.564 8.090 ( 0.679 0.679 -0.481) 1.074 8.753 ( 2.508 2.508 -0.582) 3.595 8.815 ( -2.945 -2.945 -0.404) 4.185 8.936 ( -5.026 -5.026 -0.573) 7.131 8.977 ( -7.670 -7.670 -0.979) 10.891 9.533 ( 11.956 11.956 0.300) 16.912 9.621 ( 6.905 6.905 1.327) 9.854 9.647 ( 3.689 3.689 2.056) 5.608 9.695 ( -1.834 -1.834 -0.133) 2.597 9.886 ( 0.532 0.532 2.550) 2.658 10.024 ( -7.032 -7.032 0.717) 9.971 10.090 ( -3.220 -3.220 0.152) 4.556 10.189 ( -10.875 -10.875 0.118) 15.380 10.615 ( 3.992 3.992 0.381) 5.659 10.784 ( -6.883 -6.883 0.114) 9.734 10.938 ( -1.781 -1.781 -0.920) 2.681 11.077 ( -10.617 -10.617 -0.828) 15.038 11.569 ( 10.105 10.105 0.195) 14.292 11.707 ( 0.071 0.071 0.459) 0.470 11.796 ( -1.895 -1.895 -0.463) 2.719 11.833 ( -1.049 -1.049 -0.073) 1.485 12.614 ( 10.530 10.530 0.137) 14.893 12.823 ( 2.230 2.230 0.917) 3.285 12.879 ( 1.767 1.767 0.119) 2.501 13.153 ( -13.269 -13.269 0.806) 18.782 14.242 ( 7.487 7.487 -0.764) 10.615 14.309 ( 0.862 0.862 -0.734) 1.423 15.127 ( 5.225 5.225 -0.322) 7.397 15.274 ( -9.035 -9.035 -0.305) 12.781 15.436 ( 7.776 7.776 -1.109) 11.053 15.533 ( -1.716 -1.716 -1.233) 2.722 16.751 ( -0.850 -0.850 -0.984) 1.554 16.808 ( -7.260 -7.260 -0.997) 10.316 18.005 ( 7.009 7.009 -1.600) 10.041 18.034 ( 6.429 6.429 -1.719) 9.253 18.580 ( 4.547 4.547 -0.777) 6.477 18.768 ( -12.253 -12.253 -0.882) 17.351 19.428 ( 1.926 1.926 0.726) 2.819 19.473 ( -2.463 -2.463 0.631) 3.539 19.709 ( 0.189 0.189 2.377) 2.392 19.726 ( -1.451 -1.451 2.428) 3.180 20.358 ( 5.223 5.223 3.334) 8.104 20.399 ( 2.418 2.418 3.600) 4.965 20.537 ( 3.697 3.697 4.034) 6.604 20.671 ( -7.370 -7.370 3.906) 11.130 20.789 ( 3.222 3.222 3.044) 5.480 20.903 ( -7.196 -7.196 2.814) 10.559 22.936 ( -1.696 -1.696 -0.384) 2.429 22.997 ( -7.783 -7.783 -0.471) 11.016 23.950 ( 1.113 1.113 -0.638) 1.699 23.956 ( 0.920 0.920 -0.754) 1.503 24.005 ( 11.644 11.644 0.374) 16.471 24.068 ( 0.953 0.953 -0.109) 1.352 24.089 ( 0.169 0.169 -0.296) 0.381 24.162 ( 1.581 1.581 -0.755) 2.360 24.178 ( -3.837 -3.837 -0.902) 5.501 24.195 ( -0.086 -0.086 -0.619) 0.631 25.171 ( 3.552 3.552 -0.984) 5.119 25.316 ( -10.066 -10.066 -0.450) 14.243 25.713 ( 4.424 4.424 -0.047) 6.256 25.784 ( -0.522 -0.522 0.274) 0.787 25.786 ( 1.056 1.056 0.137) 1.500 25.841 ( -2.218 -2.218 0.600) 3.194 26.121 ( 4.618 4.618 -0.344) 6.540 26.178 ( 0.881 0.881 -1.107) 1.667 26.309 ( 2.227 2.227 -0.089) 3.151 26.381 ( -3.094 -3.094 -0.424) 4.396 26.607 ( 0.715 0.715 0.214) 1.034 26.637 ( -2.017 -2.017 0.520) 2.900 26.700 ( 1.528 1.528 -2.437) 3.257 26.732 ( -1.184 -1.184 -2.289) 2.836 27.168 ( 4.474 4.474 -1.447) 6.490 27.187 ( 3.081 3.081 -1.487) 4.604 27.696 ( -1.323 -1.323 1.267) 2.260 27.755 ( -6.526 -6.526 1.124) 9.298 28.033 ( 1.806 1.806 0.865) 2.696 28.093 ( -4.047 -4.047 0.835) 5.783 28.556 ( 2.160 2.160 1.029) 3.224 28.572 ( 0.564 0.564 1.040) 1.311 29.234 ( -1.248 -1.248 1.230) 2.151 29.241 ( -2.037 -2.037 1.108) 3.087 29.564 ( 1.474 1.474 1.926) 2.838 29.573 ( 0.715 0.715 1.950) 2.196 30.130 ( 2.649 2.649 -0.413) 3.769 30.171 ( -1.036 -1.036 -0.366) 1.510 30.315 ( 0.310 0.310 -0.368) 0.572 30.344 ( -2.217 -2.217 -0.253) 3.145 32.713 ( 5.664 5.664 -0.500) 8.026 32.816 ( 0.426 0.426 -0.800) 1.002 32.829 ( 0.564 0.564 -0.298) 0.851 32.948 ( -6.170 -6.170 -0.641) 8.750 46.861 ( 0.172 0.172 -0.457) 0.518 46.864 ( -0.181 -0.181 -0.477) 0.542 49.905 ( 0.013 0.013 0.408) 0.408 49.906 ( -0.110 -0.110 0.405) 0.434 49.971 ( 0.165 0.165 0.114) 0.260 49.975 ( -0.210 -0.210 0.056) 0.302 79.918 ( 9.263 9.263 -0.827) 13.126 80.065 ( 0.208 0.208 -0.723) 0.781 80.180 ( 1.182 1.182 -2.920) 3.365 80.359 ( -11.182 -11.182 -2.907) 16.079 84.588 ( 3.003 3.003 0.504) 4.277 84.606 ( 1.567 1.567 0.520) 2.276 85.158 ( 0.788 0.788 0.170) 1.128 85.216 ( -4.726 -4.726 0.153) 6.686 90.117 ( 0.507 0.507 -1.565) 1.722 90.118 ( 0.493 0.493 -1.452) 1.611 90.202 ( 0.112 0.112 -0.247) 0.294 90.207 ( -0.351 -0.351 -0.519) 0.718 101.336 ( 0.144 0.144 0.006) 0.204 101.339 ( -0.160 -0.160 0.030) 0.228 102.680 ( -0.236 -0.236 -0.141) 0.362 102.690 ( -1.281 -1.281 -0.225) 1.825 102.848 ( 1.595 1.595 -1.023) 2.477 102.860 ( 0.420 0.420 -1.089) 1.241 103.681 ( 0.981 0.981 0.223) 1.405 103.703 ( -1.180 -1.180 0.143) 1.675 =================== 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 3/41850 10.0 0.202 0.202 2.752 0.000 0.000 0.000 3/41850 20.0 0.319 0.319 1.498 0.000 0.000 0.000 3/41850 30.0 0.325 0.325 0.833 0.000 0.000 0.000 3/41850 40.0 0.293 0.293 0.565 0.000 0.000 0.000 3/41850 50.0 0.259 0.259 0.431 0.000 0.000 0.000 3/41850 60.0 0.233 0.233 0.352 0.000 0.000 0.000 3/41850 70.0 0.213 0.213 0.300 0.000 0.000 0.000 3/41850 80.0 0.198 0.198 0.263 0.000 0.000 0.000 3/41850 90.0 0.188 0.188 0.236 0.000 0.000 0.000 3/41850 100.0 0.180 0.180 0.215 0.000 0.000 0.000 3/41850 110.0 0.175 0.175 0.198 0.000 0.000 0.000 3/41850 120.0 0.172 0.172 0.184 0.000 0.000 0.000 3/41850 130.0 0.170 0.170 0.173 0.000 0.000 0.000 3/41850 140.0 0.168 0.168 0.164 0.000 0.000 0.000 3/41850 150.0 0.167 0.167 0.156 0.000 0.000 0.000 3/41850 160.0 0.166 0.166 0.149 0.000 0.000 0.000 3/41850 170.0 0.165 0.165 0.143 0.000 0.000 0.000 3/41850 180.0 0.164 0.164 0.138 0.000 0.000 0.000 3/41850 190.0 0.164 0.164 0.134 0.000 0.000 0.000 3/41850 200.0 0.162 0.162 0.129 0.000 0.000 0.000 3/41850 210.0 0.161 0.161 0.126 0.000 0.000 0.000 3/41850 220.0 0.160 0.160 0.122 0.000 0.000 0.000 3/41850 230.0 0.158 0.158 0.119 0.000 0.000 0.000 3/41850 240.0 0.157 0.157 0.116 0.000 0.000 0.000 3/41850 250.0 0.155 0.155 0.113 0.000 0.000 0.000 3/41850 260.0 0.153 0.153 0.110 0.000 0.000 0.000 3/41850 270.0 0.151 0.151 0.108 0.000 0.000 0.000 3/41850 280.0 0.149 0.149 0.105 0.000 0.000 0.000 3/41850 290.0 0.147 0.147 0.103 0.000 0.000 0.000 3/41850 300.0 0.145 0.145 0.101 0.000 0.000 0.000 3/41850 310.0 0.143 0.143 0.098 0.000 0.000 0.000 3/41850 320.0 0.141 0.141 0.096 0.000 0.000 0.000 3/41850 330.0 0.139 0.139 0.094 0.000 0.000 0.000 3/41850 340.0 0.136 0.136 0.092 0.000 0.000 0.000 3/41850 350.0 0.134 0.134 0.090 0.000 0.000 0.000 3/41850 360.0 0.132 0.132 0.089 0.000 0.000 0.000 3/41850 370.0 0.130 0.130 0.087 0.000 0.000 0.000 3/41850 380.0 0.128 0.128 0.085 0.000 0.000 0.000 3/41850 390.0 0.126 0.126 0.084 0.000 0.000 0.000 3/41850 400.0 0.124 0.124 0.082 0.000 0.000 0.000 3/41850 410.0 0.122 0.122 0.081 0.000 0.000 0.000 3/41850 420.0 0.120 0.120 0.079 0.000 0.000 0.000 3/41850 430.0 0.119 0.119 0.078 0.000 0.000 0.000 3/41850 440.0 0.117 0.117 0.076 0.000 0.000 0.000 3/41850 450.0 0.115 0.115 0.075 0.000 0.000 0.000 3/41850 460.0 0.113 0.113 0.074 0.000 0.000 0.000 3/41850 470.0 0.111 0.111 0.072 0.000 0.000 0.000 3/41850 480.0 0.110 0.110 0.071 0.000 0.000 0.000 3/41850 490.0 0.108 0.108 0.070 0.000 0.000 0.000 3/41850 500.0 0.107 0.107 0.069 0.000 0.000 0.000 3/41850 510.0 0.105 0.105 0.068 0.000 0.000 0.000 3/41850 520.0 0.103 0.103 0.067 0.000 0.000 0.000 3/41850 530.0 0.102 0.102 0.066 0.000 0.000 0.000 3/41850 540.0 0.100 0.100 0.065 0.000 0.000 0.000 3/41850 550.0 0.099 0.099 0.064 0.000 0.000 0.000 3/41850 560.0 0.098 0.098 0.063 0.000 0.000 0.000 3/41850 570.0 0.096 0.096 0.062 0.000 0.000 0.000 3/41850 580.0 0.095 0.095 0.061 0.000 0.000 0.000 3/41850 590.0 0.094 0.094 0.060 0.000 0.000 0.000 3/41850 600.0 0.092 0.092 0.059 0.000 0.000 0.000 3/41850 610.0 0.091 0.091 0.058 0.000 0.000 0.000 3/41850 620.0 0.090 0.090 0.057 0.000 0.000 0.000 3/41850 630.0 0.089 0.089 0.057 0.000 0.000 0.000 3/41850 640.0 0.088 0.088 0.056 0.000 0.000 0.000 3/41850 650.0 0.087 0.087 0.055 0.000 0.000 0.000 3/41850 660.0 0.085 0.085 0.054 0.000 0.000 0.000 3/41850 670.0 0.084 0.084 0.054 0.000 0.000 0.000 3/41850 680.0 0.083 0.083 0.053 0.000 0.000 0.000 3/41850 690.0 0.082 0.082 0.052 0.000 0.000 0.000 3/41850 700.0 0.081 0.081 0.052 0.000 0.000 0.000 3/41850 710.0 0.080 0.080 0.051 0.000 0.000 0.000 3/41850 720.0 0.079 0.079 0.050 0.000 0.000 0.000 3/41850 730.0 0.078 0.078 0.050 0.000 0.000 0.000 3/41850 740.0 0.077 0.077 0.049 0.000 0.000 0.000 3/41850 750.0 0.077 0.077 0.049 0.000 0.000 0.000 3/41850 760.0 0.076 0.076 0.048 0.000 0.000 0.000 3/41850 770.0 0.075 0.075 0.047 0.000 0.000 0.000 3/41850 780.0 0.074 0.074 0.047 0.000 0.000 0.000 3/41850 790.0 0.073 0.073 0.046 0.000 0.000 0.000 3/41850 800.0 0.072 0.072 0.046 0.000 0.000 0.000 3/41850 810.0 0.072 0.072 0.045 0.000 0.000 0.000 3/41850 820.0 0.071 0.071 0.045 0.000 0.000 0.000 3/41850 830.0 0.070 0.070 0.044 0.000 0.000 0.000 3/41850 840.0 0.069 0.069 0.044 0.000 0.000 0.000 3/41850 850.0 0.069 0.069 0.043 0.000 0.000 0.000 3/41850 860.0 0.068 0.068 0.043 0.000 0.000 0.000 3/41850 870.0 0.067 0.067 0.042 0.000 0.000 0.000 3/41850 880.0 0.066 0.066 0.042 0.000 0.000 0.000 3/41850 890.0 0.066 0.066 0.042 0.000 0.000 0.000 3/41850 900.0 0.065 0.065 0.041 0.000 0.000 0.000 3/41850 910.0 0.064 0.064 0.041 0.000 0.000 0.000 3/41850 920.0 0.064 0.064 0.040 0.000 0.000 0.000 3/41850 930.0 0.063 0.063 0.040 0.000 0.000 0.000 3/41850 940.0 0.063 0.063 0.039 0.000 0.000 0.000 3/41850 950.0 0.062 0.062 0.039 0.000 0.000 0.000 3/41850 960.0 0.061 0.061 0.039 0.000 0.000 0.000 3/41850 970.0 0.061 0.061 0.038 0.000 0.000 0.000 3/41850 980.0 0.060 0.060 0.038 0.000 0.000 0.000 3/41850 990.0 0.060 0.060 0.038 0.000 0.000 0.000 3/41850 1000.0 0.059 0.059 0.037 0.000 0.000 0.000 3/41850 Thermal conductivity related properties were written into "kappa-m559.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:28:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|