----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:03:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.089633930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.202651700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.756252520000000 Atomic positions (fractional): *1 Cu 0.49162135559448 0.87813784850071 0.75000000000000 63.546 2 Cu 0.50837864440552 0.37813784850071 0.75000000000000 63.546 *3 Cu 0.31377662478238 0.07634590584699 0.75000000000000 63.546 4 Cu 0.50837864440552 0.12186215149929 0.25000000000000 63.546 5 Cu 0.49162135559448 0.62186215149929 0.25000000000000 63.546 6 Cu 0.31377662478238 0.42365409415301 0.25000000000000 63.546 7 Cu 0.68622337521762 0.92365409415301 0.25000000000000 63.546 8 Cu 0.68622337521762 0.57634590584699 0.75000000000000 63.546 *9 P 0.72580679263913 0.83397187453559 0.11230752451954 30.974 *10 P 0.56503209146008 0.69328176004744 0.10879255012148 30.974 *11 P 0.94226781485846 0.74366878387473 0.57962227589813 30.974 12 P 0.56503209146008 0.80671823995256 0.60879255012148 30.974 *13 P 0.67457491271159 0.93293268060602 0.98003035750729 30.974 14 P 0.94226781485846 0.75633121612527 0.42037772410187 30.974 15 P 0.56503209146008 0.69328176004744 0.39120744987852 30.974 16 P 0.05773218514154 0.25633121612527 0.42037772410187 30.974 17 P 0.05773218514154 0.25633121612527 0.07962227589813 30.974 18 P 0.27419320736086 0.16602812546441 0.88769247548046 30.974 19 P 0.32542508728841 0.43293268060602 0.98003035750729 30.974 20 P 0.72580679263913 0.66602812546441 0.88769247548046 30.974 21 P 0.72580679263913 0.66602812546441 0.61230752451954 30.974 22 P 0.27419320736086 0.33397187453559 0.38769247548046 30.974 23 P 0.43496790853992 0.19328176004744 0.10879255012148 30.974 24 P 0.67457491271159 0.56706731939398 0.48003035750729 30.974 25 P 0.32542508728841 0.06706731939398 0.48003035750729 30.974 26 P 0.56503209146008 0.80671823995256 0.89120744987852 30.974 27 P 0.05773218514154 0.24366878387473 0.57962227589813 30.974 28 P 0.05773218514154 0.24366878387473 0.92037772410187 30.974 29 P 0.27419320736086 0.33397187453559 0.11230752451954 30.974 30 P 0.43496790853992 0.30671823995256 0.89120744987852 30.974 31 P 0.32542508728841 0.06706731939398 0.01996964249271 30.974 32 P 0.67457491271159 0.56706731939398 0.01996964249271 30.974 33 P 0.67457491271159 0.93293268060602 0.51996964249271 30.974 34 P 0.27419320736086 0.16602812546441 0.61230752451954 30.974 35 P 0.43496790853992 0.19328176004744 0.39120744987852 30.974 36 P 0.94226781485846 0.75633121612527 0.07962227589813 30.974 37 P 0.32542508728841 0.43293268060602 0.51996964249271 30.974 38 P 0.43496790853992 0.30671823995256 0.60879255012148 30.974 39 P 0.94226781485846 0.74366878387473 0.92037772410187 30.974 40 P 0.72580679263913 0.83397187453559 0.38769247548046 30.974 *41 Se 0.39333847832760 0.75000000000000 0.50000000000000 78.960 *42 Se 0.88921637523991 0.57753149849567 0.39267514207918 78.960 43 Se 0.11078362476009 0.42246850150433 0.60732485792082 78.960 44 Se 0.11078362476009 0.07753149849567 0.10732485792082 78.960 45 Se 0.11078362476009 0.07753149849567 0.39267514207918 78.960 46 Se 0.11078362476009 0.42246850150433 0.89267514207918 78.960 47 Se 0.60666152167240 0.25000000000000 0.50000000000000 78.960 48 Se 0.88921637523991 0.57753149849567 0.10732485792082 78.960 49 Se 0.88921637523991 0.92246850150433 0.60732485792082 78.960 50 Se 0.39333847832760 0.75000000000000 0.00000000000000 78.960 51 Se 0.88921637523991 0.92246850150433 0.89267514207918 78.960 52 Se 0.60666152167240 0.25000000000000 0.00000000000000 78.960 *53 I 0.79361524978432 0.38176892477789 0.75000000000000 126.904 *54 I 0.39740312797727 0.92389048846678 0.25000000000000 126.904 55 I 0.60259687202273 0.42389048846678 0.25000000000000 126.904 56 I 0.39740312797727 0.57610951153322 0.75000000000000 126.904 57 I 0.20638475021568 0.88176892477789 0.75000000000000 126.904 58 I 0.79361524978432 0.11823107522211 0.25000000000000 126.904 59 I 0.60259687202273 0.07610951153322 0.75000000000000 126.904 60 I 0.20638475021568 0.61823107522211 0.25000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.089633930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.202651700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.756252520000000 Atomic positions (fractional): *1 Cu 0.49162135559448 0.87813784850071 0.75000000000000 63.546 > 1 2 Cu 0.50837864440552 0.37813784850071 0.75000000000000 63.546 > 2 *3 Cu 0.31377662478238 0.07634590584699 0.75000000000000 63.546 > 3 4 Cu 0.50837864440552 0.12186215149929 0.25000000000000 63.546 > 4 5 Cu 0.49162135559448 0.62186215149929 0.25000000000000 63.546 > 5 6 Cu 0.31377662478238 0.42365409415301 0.25000000000000 63.546 > 6 7 Cu 0.68622337521762 0.92365409415301 0.25000000000000 63.546 > 7 8 Cu 0.68622337521762 0.57634590584699 0.75000000000000 63.546 > 8 *9 P 0.72580679263913 0.83397187453559 0.11230752451954 30.974 > 9 *10 P 0.56503209146008 0.69328176004744 0.10879255012148 30.974 > 10 *11 P 0.94226781485846 0.74366878387473 0.57962227589813 30.974 > 11 12 P 0.56503209146008 0.80671823995256 0.60879255012148 30.974 > 12 *13 P 0.67457491271159 0.93293268060602 0.98003035750729 30.974 > 13 14 P 0.94226781485846 0.75633121612527 0.42037772410187 30.974 > 14 15 P 0.56503209146008 0.69328176004744 0.39120744987852 30.974 > 15 16 P 0.05773218514154 0.25633121612527 0.42037772410187 30.974 > 16 17 P 0.05773218514154 0.25633121612527 0.07962227589813 30.974 > 17 18 P 0.27419320736086 0.16602812546441 0.88769247548046 30.974 > 18 19 P 0.32542508728841 0.43293268060602 0.98003035750729 30.974 > 19 20 P 0.72580679263913 0.66602812546441 0.88769247548046 30.974 > 20 21 P 0.72580679263913 0.66602812546441 0.61230752451954 30.974 > 21 22 P 0.27419320736086 0.33397187453559 0.38769247548046 30.974 > 22 23 P 0.43496790853992 0.19328176004744 0.10879255012148 30.974 > 23 24 P 0.67457491271159 0.56706731939398 0.48003035750729 30.974 > 24 25 P 0.32542508728841 0.06706731939398 0.48003035750729 30.974 > 25 26 P 0.56503209146008 0.80671823995256 0.89120744987852 30.974 > 26 27 P 0.05773218514154 0.24366878387473 0.57962227589813 30.974 > 27 28 P 0.05773218514154 0.24366878387473 0.92037772410187 30.974 > 28 29 P 0.27419320736086 0.33397187453559 0.11230752451954 30.974 > 29 30 P 0.43496790853992 0.30671823995256 0.89120744987852 30.974 > 30 31 P 0.32542508728841 0.06706731939398 0.01996964249271 30.974 > 31 32 P 0.67457491271159 0.56706731939398 0.01996964249271 30.974 > 32 33 P 0.67457491271159 0.93293268060602 0.51996964249271 30.974 > 33 34 P 0.27419320736086 0.16602812546441 0.61230752451954 30.974 > 34 35 P 0.43496790853992 0.19328176004744 0.39120744987852 30.974 > 35 36 P 0.94226781485846 0.75633121612527 0.07962227589813 30.974 > 36 37 P 0.32542508728841 0.43293268060602 0.51996964249271 30.974 > 37 38 P 0.43496790853992 0.30671823995256 0.60879255012148 30.974 > 38 39 P 0.94226781485846 0.74366878387473 0.92037772410187 30.974 > 39 40 P 0.72580679263913 0.83397187453559 0.38769247548046 30.974 > 40 *41 Se 0.39333847832760 0.75000000000000 0.50000000000000 78.960 > 41 *42 Se 0.88921637523991 0.57753149849567 0.39267514207918 78.960 > 42 43 Se 0.11078362476009 0.42246850150433 0.60732485792082 78.960 > 43 44 Se 0.11078362476009 0.07753149849567 0.10732485792082 78.960 > 44 45 Se 0.11078362476009 0.07753149849567 0.39267514207918 78.960 > 45 46 Se 0.11078362476009 0.42246850150433 0.89267514207918 78.960 > 46 47 Se 0.60666152167240 0.25000000000000 0.50000000000000 78.960 > 47 48 Se 0.88921637523991 0.57753149849567 0.10732485792082 78.960 > 48 49 Se 0.88921637523991 0.92246850150433 0.60732485792082 78.960 > 49 50 Se 0.39333847832760 0.75000000000000 0.00000000000000 78.960 > 50 51 Se 0.88921637523991 0.92246850150433 0.89267514207918 78.960 > 51 52 Se 0.60666152167240 0.25000000000000 0.00000000000000 78.960 > 52 *53 I 0.79361524978432 0.38176892477789 0.75000000000000 126.904 > 53 *54 I 0.39740312797727 0.92389048846678 0.25000000000000 126.904 > 54 55 I 0.60259687202273 0.42389048846678 0.25000000000000 126.904 > 55 56 I 0.39740312797727 0.57610951153322 0.75000000000000 126.904 > 56 57 I 0.20638475021568 0.88176892477789 0.75000000000000 126.904 > 57 58 I 0.79361524978432 0.11823107522211 0.25000000000000 126.904 > 58 59 I 0.60259687202273 0.07610951153322 0.75000000000000 126.904 > 59 60 I 0.20638475021568 0.61823107522211 0.25000000000000 126.904 > 60 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.179267860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.202651700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.756252520000000 Atomic positions (fractional): *1 Cu 0.24581067779724 0.87813784850071 0.75000000000000 63.546 > 1 2 Cu 0.74581067779724 0.87813784850071 0.75000000000000 63.546 > 1 3 Cu 0.25418932220276 0.37813784850071 0.75000000000000 63.546 > 2 4 Cu 0.75418932220276 0.37813784850071 0.75000000000000 63.546 > 2 *5 Cu 0.15688831239119 0.07634590584699 0.75000000000000 63.546 > 3 6 Cu 0.65688831239119 0.07634590584699 0.75000000000000 63.546 > 3 7 Cu 0.25418932220276 0.12186215149929 0.25000000000000 63.546 > 4 8 Cu 0.75418932220276 0.12186215149929 0.25000000000000 63.546 > 4 9 Cu 0.24581067779724 0.62186215149929 0.25000000000000 63.546 > 5 10 Cu 0.74581067779724 0.62186215149929 0.25000000000000 63.546 > 5 11 Cu 0.15688831239119 0.42365409415301 0.25000000000000 63.546 > 6 12 Cu 0.65688831239119 0.42365409415301 0.25000000000000 63.546 > 6 13 Cu 0.34311168760881 0.92365409415301 0.25000000000000 63.546 > 7 14 Cu 0.84311168760881 0.92365409415301 0.25000000000000 63.546 > 7 15 Cu 0.34311168760881 0.57634590584699 0.75000000000000 63.546 > 8 16 Cu 0.84311168760881 0.57634590584699 0.75000000000000 63.546 > 8 *17 P 0.36290339631957 0.83397187453559 0.11230752451954 30.974 > 9 18 P 0.86290339631957 0.83397187453559 0.11230752451954 30.974 > 9 *19 P 0.28251604573004 0.69328176004744 0.10879255012148 30.974 > 10 20 P 0.78251604573004 0.69328176004744 0.10879255012148 30.974 > 10 *21 P 0.47113390742923 0.74366878387473 0.57962227589813 30.974 > 11 22 P 0.97113390742923 0.74366878387473 0.57962227589813 30.974 > 11 23 P 0.28251604573004 0.80671823995256 0.60879255012148 30.974 > 12 24 P 0.78251604573004 0.80671823995256 0.60879255012148 30.974 > 12 *25 P 0.33728745635580 0.93293268060602 0.98003035750729 30.974 > 13 26 P 0.83728745635580 0.93293268060602 0.98003035750729 30.974 > 13 27 P 0.47113390742923 0.75633121612527 0.42037772410187 30.974 > 14 28 P 0.97113390742923 0.75633121612527 0.42037772410187 30.974 > 14 29 P 0.28251604573004 0.69328176004744 0.39120744987852 30.974 > 15 30 P 0.78251604573004 0.69328176004744 0.39120744987852 30.974 > 15 31 P 0.02886609257077 0.25633121612527 0.42037772410187 30.974 > 16 32 P 0.52886609257077 0.25633121612527 0.42037772410187 30.974 > 16 33 P 0.02886609257077 0.25633121612527 0.07962227589813 30.974 > 17 34 P 0.52886609257077 0.25633121612527 0.07962227589813 30.974 > 17 35 P 0.13709660368043 0.16602812546441 0.88769247548046 30.974 > 18 36 P 0.63709660368043 0.16602812546441 0.88769247548046 30.974 > 18 37 P 0.16271254364420 0.43293268060602 0.98003035750729 30.974 > 19 38 P 0.66271254364420 0.43293268060602 0.98003035750729 30.974 > 19 39 P 0.36290339631957 0.66602812546441 0.88769247548046 30.974 > 20 40 P 0.86290339631957 0.66602812546441 0.88769247548046 30.974 > 20 41 P 0.36290339631957 0.66602812546441 0.61230752451954 30.974 > 21 42 P 0.86290339631957 0.66602812546441 0.61230752451954 30.974 > 21 43 P 0.13709660368043 0.33397187453559 0.38769247548046 30.974 > 22 44 P 0.63709660368043 0.33397187453559 0.38769247548046 30.974 > 22 45 P 0.21748395426996 0.19328176004744 0.10879255012148 30.974 > 23 46 P 0.71748395426996 0.19328176004744 0.10879255012148 30.974 > 23 47 P 0.33728745635580 0.56706731939398 0.48003035750729 30.974 > 24 48 P 0.83728745635580 0.56706731939398 0.48003035750729 30.974 > 24 49 P 0.16271254364420 0.06706731939398 0.48003035750729 30.974 > 25 50 P 0.66271254364420 0.06706731939398 0.48003035750729 30.974 > 25 51 P 0.28251604573004 0.80671823995256 0.89120744987852 30.974 > 26 52 P 0.78251604573004 0.80671823995256 0.89120744987852 30.974 > 26 53 P 0.02886609257077 0.24366878387473 0.57962227589813 30.974 > 27 54 P 0.52886609257077 0.24366878387473 0.57962227589813 30.974 > 27 55 P 0.02886609257077 0.24366878387473 0.92037772410187 30.974 > 28 56 P 0.52886609257077 0.24366878387473 0.92037772410187 30.974 > 28 57 P 0.13709660368043 0.33397187453559 0.11230752451954 30.974 > 29 58 P 0.63709660368043 0.33397187453559 0.11230752451954 30.974 > 29 59 P 0.21748395426996 0.30671823995256 0.89120744987852 30.974 > 30 60 P 0.71748395426996 0.30671823995256 0.89120744987852 30.974 > 30 61 P 0.16271254364420 0.06706731939398 0.01996964249271 30.974 > 31 62 P 0.66271254364420 0.06706731939398 0.01996964249271 30.974 > 31 63 P 0.33728745635580 0.56706731939398 0.01996964249271 30.974 > 32 64 P 0.83728745635580 0.56706731939398 0.01996964249271 30.974 > 32 65 P 0.33728745635580 0.93293268060602 0.51996964249271 30.974 > 33 66 P 0.83728745635580 0.93293268060602 0.51996964249271 30.974 > 33 67 P 0.13709660368043 0.16602812546441 0.61230752451954 30.974 > 34 68 P 0.63709660368043 0.16602812546441 0.61230752451954 30.974 > 34 69 P 0.21748395426996 0.19328176004744 0.39120744987852 30.974 > 35 70 P 0.71748395426996 0.19328176004744 0.39120744987852 30.974 > 35 71 P 0.47113390742923 0.75633121612527 0.07962227589813 30.974 > 36 72 P 0.97113390742923 0.75633121612527 0.07962227589813 30.974 > 36 73 P 0.16271254364420 0.43293268060602 0.51996964249271 30.974 > 37 74 P 0.66271254364420 0.43293268060602 0.51996964249271 30.974 > 37 75 P 0.21748395426996 0.30671823995256 0.60879255012148 30.974 > 38 76 P 0.71748395426996 0.30671823995256 0.60879255012148 30.974 > 38 77 P 0.47113390742923 0.74366878387473 0.92037772410187 30.974 > 39 78 P 0.97113390742923 0.74366878387473 0.92037772410187 30.974 > 39 79 P 0.36290339631957 0.83397187453559 0.38769247548046 30.974 > 40 80 P 0.86290339631957 0.83397187453559 0.38769247548046 30.974 > 40 *81 Se 0.19666923916380 0.75000000000000 0.50000000000000 78.960 > 41 82 Se 0.69666923916380 0.75000000000000 0.50000000000000 78.960 > 41 *83 Se 0.44460818761996 0.57753149849567 0.39267514207918 78.960 > 42 84 Se 0.94460818761996 0.57753149849567 0.39267514207918 78.960 > 42 85 Se 0.05539181238004 0.42246850150433 0.60732485792082 78.960 > 43 86 Se 0.55539181238004 0.42246850150433 0.60732485792082 78.960 > 43 87 Se 0.05539181238004 0.07753149849567 0.10732485792082 78.960 > 44 88 Se 0.55539181238004 0.07753149849567 0.10732485792082 78.960 > 44 89 Se 0.05539181238004 0.07753149849567 0.39267514207918 78.960 > 45 90 Se 0.55539181238004 0.07753149849567 0.39267514207918 78.960 > 45 91 Se 0.05539181238004 0.42246850150433 0.89267514207918 78.960 > 46 92 Se 0.55539181238004 0.42246850150433 0.89267514207918 78.960 > 46 93 Se 0.30333076083620 0.25000000000000 0.50000000000000 78.960 > 47 94 Se 0.80333076083620 0.25000000000000 0.50000000000000 78.960 > 47 95 Se 0.44460818761996 0.57753149849567 0.10732485792082 78.960 > 48 96 Se 0.94460818761996 0.57753149849567 0.10732485792082 78.960 > 48 97 Se 0.44460818761996 0.92246850150433 0.60732485792082 78.960 > 49 98 Se 0.94460818761996 0.92246850150433 0.60732485792082 78.960 > 49 99 Se 0.19666923916380 0.75000000000000 0.00000000000000 78.960 > 50 100 Se 0.69666923916380 0.75000000000000 0.00000000000000 78.960 > 50 101 Se 0.44460818761996 0.92246850150433 0.89267514207918 78.960 > 51 102 Se 0.94460818761996 0.92246850150433 0.89267514207918 78.960 > 51 103 Se 0.30333076083620 0.25000000000000 0.00000000000000 78.960 > 52 104 Se 0.80333076083620 0.25000000000000 0.00000000000000 78.960 > 52 *105 I 0.39680762489216 0.38176892477789 0.75000000000000 126.904 > 53 106 I 0.89680762489216 0.38176892477789 0.75000000000000 126.904 > 53 *107 I 0.19870156398863 0.92389048846678 0.25000000000000 126.904 > 54 108 I 0.69870156398863 0.92389048846678 0.25000000000000 126.904 > 54 109 I 0.30129843601137 0.42389048846678 0.25000000000000 126.904 > 55 110 I 0.80129843601137 0.42389048846678 0.25000000000000 126.904 > 55 111 I 0.19870156398863 0.57610951153322 0.75000000000000 126.904 > 56 112 I 0.69870156398863 0.57610951153322 0.75000000000000 126.904 > 56 113 I 0.10319237510784 0.88176892477789 0.75000000000000 126.904 > 57 114 I 0.60319237510784 0.88176892477789 0.75000000000000 126.904 > 57 115 I 0.39680762489216 0.11823107522211 0.25000000000000 126.904 > 58 116 I 0.89680762489216 0.11823107522211 0.25000000000000 126.904 > 58 117 I 0.30129843601137 0.07610951153322 0.75000000000000 126.904 > 59 118 I 0.80129843601137 0.07610951153322 0.75000000000000 126.904 > 59 119 I 0.10319237510784 0.61823107522211 0.25000000000000 126.904 > 60 120 I 0.60319237510784 0.61823107522211 0.25000000000000 126.904 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2550634 0.0000000 0.0000000 0.0000000 6.9064009 0.0000000 0.0000000 0.0000000 9.2035482 -------------------------- Born effective charges -------------------------- 1 Cu 0.8901517 0.1292930 0.0000000 0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 2 Cu 0.8901517 -0.1292930 0.0000000 -0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 3 Cu 0.7192870 0.2183021 0.0000000 0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 4 Cu 0.8901517 0.1292930 0.0000000 0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 5 Cu 0.8901517 -0.1292930 0.0000000 -0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 6 Cu 0.7192870 -0.2183021 0.0000000 -0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 7 Cu 0.7192870 0.2183021 0.0000000 0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 8 Cu 0.7192870 -0.2183021 0.0000000 -0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 9 P -0.1758950 -0.1075592 0.0149850 -0.1137842 0.1537355 1.0451709 -0.6208985 1.1564508 0.6896303 10 P 0.7029482 -0.0332152 -0.8289219 -0.0377753 0.4841254 -0.3794812 -0.2619624 -0.5117785 0.9215025 11 P 0.1702856 0.1575089 0.5142839 0.4173069 0.1210942 0.5006074 0.0734730 0.2986200 -0.0595723 12 P 0.7029482 0.0332152 -0.8289219 0.0377753 0.4841254 0.3794812 -0.2619624 0.5117785 0.9215025 13 P -0.1785999 -0.3175254 0.1224987 -0.1450306 0.6021984 -0.3436050 0.3481793 -0.3945888 0.1024305 14 P 0.1702856 -0.1575089 -0.5142839 -0.4173069 0.1210942 0.5006074 -0.0734730 0.2986200 -0.0595723 15 P 0.7029482 -0.0332152 0.8289219 -0.0377753 0.4841254 0.3794812 0.2619624 0.5117785 0.9215025 16 P 0.1702856 0.1575089 0.5142839 0.4173069 0.1210942 0.5006074 0.0734730 0.2986200 -0.0595723 17 P 0.1702856 0.1575089 -0.5142839 0.4173069 0.1210942 -0.5006074 -0.0734730 -0.2986200 -0.0595723 18 P -0.1758950 -0.1075592 0.0149850 -0.1137842 0.1537355 1.0451709 -0.6208985 1.1564508 0.6896303 19 P -0.1785999 0.3175254 -0.1224987 0.1450306 0.6021984 -0.3436050 -0.3481793 -0.3945888 0.1024305 20 P -0.1758950 0.1075592 -0.0149850 0.1137842 0.1537355 1.0451709 0.6208985 1.1564508 0.6896303 21 P -0.1758950 0.1075592 0.0149850 0.1137842 0.1537355 -1.0451709 -0.6208985 -1.1564508 0.6896303 22 P -0.1758950 0.1075592 0.0149850 0.1137842 0.1537355 -1.0451709 -0.6208985 -1.1564508 0.6896303 23 P 0.7029482 0.0332152 0.8289219 0.0377753 0.4841254 -0.3794812 0.2619624 -0.5117785 0.9215025 24 P -0.1785999 0.3175254 0.1224987 0.1450306 0.6021984 0.3436050 0.3481793 0.3945888 0.1024305 25 P -0.1785999 -0.3175254 -0.1224987 -0.1450306 0.6021984 0.3436050 -0.3481793 0.3945888 0.1024305 26 P 0.7029482 0.0332152 0.8289219 0.0377753 0.4841254 -0.3794812 0.2619624 -0.5117785 0.9215025 27 P 0.1702856 -0.1575089 -0.5142839 -0.4173069 0.1210942 0.5006074 -0.0734730 0.2986200 -0.0595723 28 P 0.1702856 -0.1575089 0.5142839 -0.4173069 0.1210942 -0.5006074 0.0734730 -0.2986200 -0.0595723 29 P -0.1758950 0.1075592 -0.0149850 0.1137842 0.1537355 1.0451709 0.6208985 1.1564508 0.6896303 30 P 0.7029482 -0.0332152 -0.8289219 -0.0377753 0.4841254 -0.3794812 -0.2619624 -0.5117785 0.9215025 31 P -0.1785999 -0.3175254 0.1224987 -0.1450306 0.6021984 -0.3436050 0.3481793 -0.3945888 0.1024305 32 P -0.1785999 0.3175254 -0.1224987 0.1450306 0.6021984 -0.3436050 -0.3481793 -0.3945888 0.1024305 33 P -0.1785999 -0.3175254 -0.1224987 -0.1450306 0.6021984 0.3436050 -0.3481793 0.3945888 0.1024305 34 P -0.1758950 -0.1075592 -0.0149850 -0.1137842 0.1537355 -1.0451709 0.6208985 -1.1564508 0.6896303 35 P 0.7029482 0.0332152 -0.8289219 0.0377753 0.4841254 0.3794812 -0.2619624 0.5117785 0.9215025 36 P 0.1702856 -0.1575089 0.5142839 -0.4173069 0.1210942 -0.5006074 0.0734730 -0.2986200 -0.0595723 37 P -0.1785999 0.3175254 0.1224987 0.1450306 0.6021984 0.3436050 0.3481793 0.3945888 0.1024305 38 P 0.7029482 -0.0332152 0.8289219 -0.0377753 0.4841254 0.3794812 0.2619624 0.5117785 0.9215025 39 P 0.1702856 0.1575089 -0.5142839 0.4173069 0.1210942 -0.5006074 -0.0734730 -0.2986200 -0.0595723 40 P -0.1758950 -0.1075592 -0.0149850 -0.1137842 0.1537355 -1.0451709 0.6208985 -1.1564508 0.6896303 41 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 -0.2087262 0.0000000 -0.2220031 -0.6931491 42 Se 0.6624226 0.1930519 -0.2652192 -0.0275915 -0.5708924 0.0023870 -0.1950101 -0.2208110 -0.0021528 43 Se 0.6624226 0.1930519 -0.2652192 -0.0275915 -0.5708924 0.0023870 -0.1950101 -0.2208110 -0.0021528 44 Se 0.6624226 -0.1930519 -0.2652192 0.0275915 -0.5708924 -0.0023870 -0.1950101 0.2208110 -0.0021528 45 Se 0.6624226 -0.1930519 0.2652192 0.0275915 -0.5708924 0.0023870 0.1950101 -0.2208110 -0.0021528 46 Se 0.6624226 0.1930519 0.2652192 -0.0275915 -0.5708924 -0.0023870 0.1950101 0.2208110 -0.0021528 47 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 -0.2087262 0.0000000 -0.2220031 -0.6931491 48 Se 0.6624226 0.1930519 0.2652192 -0.0275915 -0.5708924 -0.0023870 0.1950101 0.2208110 -0.0021528 49 Se 0.6624226 -0.1930519 0.2652192 0.0275915 -0.5708924 0.0023870 0.1950101 -0.2208110 -0.0021528 50 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 0.2087262 0.0000000 0.2220031 -0.6931491 51 Se 0.6624226 -0.1930519 -0.2652192 0.0275915 -0.5708924 -0.0023870 -0.1950101 0.2208110 -0.0021528 52 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 0.2087262 0.0000000 0.2220031 -0.6931491 53 I -2.2347232 0.1019036 0.0000000 0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 54 I -1.1381654 0.2116921 0.0000000 0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 55 I -1.1381654 -0.2116921 0.0000000 -0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 56 I -1.1381654 -0.2116921 0.0000000 -0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 57 I -2.2347232 -0.1019036 0.0000000 -0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 58 I -2.2347232 -0.1019036 0.0000000 -0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 59 I -1.1381654 0.2116921 0.0000000 0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 60 I -2.2347232 0.1019036 0.0000000 0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 32580/32580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4264 Number of blocks in projector: 4264 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 960 Use submatrix version of eigh solver. (1) Block: 500 / 960 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 960 / 960 (1) 446 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 840 Use submatrix version of eigh solver. (1) Block: 500 / 840 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 840 / 840 (1) 328 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 832 Use submatrix version of eigh solver. (1) Block: 500 / 832 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 832 / 832 (1) 322 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 240 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 240 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 240 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4264, 4194), data: False |-- (544, 534), data: False |-- (544, 534), data: False |-- (544, 8), data: (544, 18) @ (18, 8) |-- (294, 286), data: True |-- (250, 240), data: True |-- (544, 534), data: False |-- (544, 534), data: False |-- (544, 8), data: (544, 18) @ (18, 8) |-- (294, 286), data: True |-- (250, 240), data: True |-- (544, 534), data: False |-- (544, 534), data: False |-- (544, 8), data: (544, 18) @ (18, 8) |-- (294, 286), data: True |-- (250, 240), data: True |-- (832, 822), data: False |-- (832, 10), data: (832, 20) @ (20, 10) |-- (332, 322), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (840, 828), data: False |-- (840, 12), data: (840, 24) @ (24, 12) |-- (340, 328), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (960, 942), data: False |-- (960, 14), data: (960, 32) @ (32, 14) |-- (460, 446), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.133 Solver_block: 200 / 960 - Time: 0.988 Solver_block: 300 / 960 - Time: 0.989 Solver_block: 400 / 960 - Time: 0.983 Solver_block: 500 / 960 - Time: 0.985 Solver_block: 600 / 960 - Time: 0.986 Solver_block: 700 / 960 - Time: 0.983 Solver_block: 800 / 960 - Time: 0.987 Solver_block: 900 / 960 - Time: 0.984 Solver_block: 960 / 960 - Time: 0.700 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.966 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 32580/32580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4264 Number of blocks in projector: 4264 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 960 Use submatrix version of eigh solver. (1) Block: 500 / 960 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 960 / 960 (1) 446 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 840 Use submatrix version of eigh solver. (1) Block: 500 / 840 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 840 / 840 (1) 328 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 832 Use submatrix version of eigh solver. (1) Block: 500 / 832 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 832 / 832 (1) 322 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 240 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 240 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 240 eigenvectors found. (2) Block: 544 / 544 (2) 286 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4264, 4194), data: False |-- (544, 534), data: False |-- (544, 534), data: False |-- (544, 8), data: (544, 18) @ (18, 8) |-- (294, 286), data: True |-- (250, 240), data: True |-- (544, 534), data: False |-- (544, 534), data: False |-- (544, 8), data: (544, 18) @ (18, 8) |-- (294, 286), data: True |-- (250, 240), data: True |-- (544, 534), data: False |-- (544, 534), data: False |-- (544, 8), data: (544, 18) @ (18, 8) |-- (294, 286), data: True |-- (250, 240), data: True |-- (832, 822), data: False |-- (832, 10), data: (832, 20) @ (20, 10) |-- (332, 322), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (840, 828), data: False |-- (840, 12), data: (840, 24) @ (24, 12) |-- (340, 328), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (960, 942), data: False |-- (960, 14), data: (960, 32) @ (32, 14) |-- (460, 446), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:04:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:04:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.089633930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.202651700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.756252520000000 Atomic positions (fractional): 1 Cu 0.49162135559448 0.87813784850071 0.75000000000000 63.546 2 Cu 0.50837864440552 0.37813784850071 0.75000000000000 63.546 3 Cu 0.31377662478238 0.07634590584699 0.75000000000000 63.546 4 Cu 0.50837864440552 0.12186215149929 0.25000000000000 63.546 5 Cu 0.49162135559448 0.62186215149929 0.25000000000000 63.546 6 Cu 0.31377662478238 0.42365409415301 0.25000000000000 63.546 7 Cu 0.68622337521762 0.92365409415301 0.25000000000000 63.546 8 Cu 0.68622337521762 0.57634590584699 0.75000000000000 63.546 9 P 0.72580679263913 0.83397187453559 0.11230752451954 30.974 10 P 0.56503209146008 0.69328176004744 0.10879255012148 30.974 11 P 0.94226781485846 0.74366878387473 0.57962227589813 30.974 12 P 0.56503209146008 0.80671823995256 0.60879255012148 30.974 13 P 0.67457491271159 0.93293268060602 0.98003035750729 30.974 14 P 0.94226781485846 0.75633121612527 0.42037772410187 30.974 15 P 0.56503209146008 0.69328176004744 0.39120744987852 30.974 16 P 0.05773218514154 0.25633121612527 0.42037772410187 30.974 17 P 0.05773218514154 0.25633121612527 0.07962227589813 30.974 18 P 0.27419320736086 0.16602812546441 0.88769247548046 30.974 19 P 0.32542508728841 0.43293268060602 0.98003035750729 30.974 20 P 0.72580679263913 0.66602812546441 0.88769247548046 30.974 21 P 0.72580679263913 0.66602812546441 0.61230752451954 30.974 22 P 0.27419320736086 0.33397187453559 0.38769247548046 30.974 23 P 0.43496790853992 0.19328176004744 0.10879255012148 30.974 24 P 0.67457491271159 0.56706731939398 0.48003035750729 30.974 25 P 0.32542508728841 0.06706731939398 0.48003035750729 30.974 26 P 0.56503209146008 0.80671823995256 0.89120744987852 30.974 27 P 0.05773218514154 0.24366878387473 0.57962227589813 30.974 28 P 0.05773218514154 0.24366878387473 0.92037772410187 30.974 29 P 0.27419320736086 0.33397187453559 0.11230752451954 30.974 30 P 0.43496790853992 0.30671823995256 0.89120744987852 30.974 31 P 0.32542508728841 0.06706731939398 0.01996964249271 30.974 32 P 0.67457491271159 0.56706731939398 0.01996964249271 30.974 33 P 0.67457491271159 0.93293268060602 0.51996964249271 30.974 34 P 0.27419320736086 0.16602812546441 0.61230752451954 30.974 35 P 0.43496790853992 0.19328176004744 0.39120744987852 30.974 36 P 0.94226781485846 0.75633121612527 0.07962227589813 30.974 37 P 0.32542508728841 0.43293268060602 0.51996964249271 30.974 38 P 0.43496790853992 0.30671823995256 0.60879255012148 30.974 39 P 0.94226781485846 0.74366878387473 0.92037772410187 30.974 40 P 0.72580679263913 0.83397187453559 0.38769247548046 30.974 41 Se 0.39333847832760 0.75000000000000 0.50000000000000 78.960 42 Se 0.88921637523991 0.57753149849567 0.39267514207918 78.960 43 Se 0.11078362476009 0.42246850150433 0.60732485792082 78.960 44 Se 0.11078362476009 0.07753149849567 0.10732485792082 78.960 45 Se 0.11078362476009 0.07753149849567 0.39267514207918 78.960 46 Se 0.11078362476009 0.42246850150433 0.89267514207918 78.960 47 Se 0.60666152167240 0.25000000000000 0.50000000000000 78.960 48 Se 0.88921637523991 0.57753149849567 0.10732485792082 78.960 49 Se 0.88921637523991 0.92246850150433 0.60732485792082 78.960 50 Se 0.39333847832760 0.75000000000000 0.00000000000000 78.960 51 Se 0.88921637523991 0.92246850150433 0.89267514207918 78.960 52 Se 0.60666152167240 0.25000000000000 0.00000000000000 78.960 53 I 0.79361524978432 0.38176892477789 0.75000000000000 126.904 54 I 0.39740312797727 0.92389048846678 0.25000000000000 126.904 55 I 0.60259687202273 0.42389048846678 0.25000000000000 126.904 56 I 0.39740312797727 0.57610951153322 0.75000000000000 126.904 57 I 0.20638475021568 0.88176892477789 0.75000000000000 126.904 58 I 0.79361524978432 0.11823107522211 0.25000000000000 126.904 59 I 0.60259687202273 0.07610951153322 0.75000000000000 126.904 60 I 0.20638475021568 0.61823107522211 0.25000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.179267860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.202651700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.756252520000000 Atomic positions (fractional): 1 Cu 0.24581067779724 0.87813784850071 0.75000000000000 63.546 > 1 2 Cu 0.74581067779724 0.87813784850071 0.75000000000000 63.546 > 1 3 Cu 0.25418932220276 0.37813784850071 0.75000000000000 63.546 > 3 4 Cu 0.75418932220276 0.37813784850071 0.75000000000000 63.546 > 3 5 Cu 0.15688831239119 0.07634590584699 0.75000000000000 63.546 > 5 6 Cu 0.65688831239119 0.07634590584699 0.75000000000000 63.546 > 5 7 Cu 0.25418932220276 0.12186215149929 0.25000000000000 63.546 > 7 8 Cu 0.75418932220276 0.12186215149929 0.25000000000000 63.546 > 7 9 Cu 0.24581067779724 0.62186215149929 0.25000000000000 63.546 > 9 10 Cu 0.74581067779724 0.62186215149929 0.25000000000000 63.546 > 9 11 Cu 0.15688831239119 0.42365409415301 0.25000000000000 63.546 > 11 12 Cu 0.65688831239119 0.42365409415301 0.25000000000000 63.546 > 11 13 Cu 0.34311168760881 0.92365409415301 0.25000000000000 63.546 > 13 14 Cu 0.84311168760881 0.92365409415301 0.25000000000000 63.546 > 13 15 Cu 0.34311168760881 0.57634590584699 0.75000000000000 63.546 > 15 16 Cu 0.84311168760881 0.57634590584699 0.75000000000000 63.546 > 15 17 P 0.36290339631957 0.83397187453559 0.11230752451954 30.974 > 17 18 P 0.86290339631957 0.83397187453559 0.11230752451954 30.974 > 17 19 P 0.28251604573004 0.69328176004744 0.10879255012148 30.974 > 19 20 P 0.78251604573004 0.69328176004744 0.10879255012148 30.974 > 19 21 P 0.47113390742923 0.74366878387473 0.57962227589813 30.974 > 21 22 P 0.97113390742923 0.74366878387473 0.57962227589813 30.974 > 21 23 P 0.28251604573004 0.80671823995256 0.60879255012148 30.974 > 23 24 P 0.78251604573004 0.80671823995256 0.60879255012148 30.974 > 23 25 P 0.33728745635580 0.93293268060602 0.98003035750729 30.974 > 25 26 P 0.83728745635580 0.93293268060602 0.98003035750729 30.974 > 25 27 P 0.47113390742923 0.75633121612527 0.42037772410187 30.974 > 27 28 P 0.97113390742923 0.75633121612527 0.42037772410187 30.974 > 27 29 P 0.28251604573004 0.69328176004744 0.39120744987852 30.974 > 29 30 P 0.78251604573004 0.69328176004744 0.39120744987852 30.974 > 29 31 P 0.02886609257077 0.25633121612527 0.42037772410187 30.974 > 31 32 P 0.52886609257077 0.25633121612527 0.42037772410187 30.974 > 31 33 P 0.02886609257077 0.25633121612527 0.07962227589813 30.974 > 33 34 P 0.52886609257077 0.25633121612527 0.07962227589813 30.974 > 33 35 P 0.13709660368043 0.16602812546441 0.88769247548046 30.974 > 35 36 P 0.63709660368043 0.16602812546441 0.88769247548046 30.974 > 35 37 P 0.16271254364420 0.43293268060602 0.98003035750729 30.974 > 37 38 P 0.66271254364420 0.43293268060602 0.98003035750729 30.974 > 37 39 P 0.36290339631957 0.66602812546441 0.88769247548046 30.974 > 39 40 P 0.86290339631957 0.66602812546441 0.88769247548046 30.974 > 39 41 P 0.36290339631957 0.66602812546441 0.61230752451954 30.974 > 41 42 P 0.86290339631957 0.66602812546441 0.61230752451954 30.974 > 41 43 P 0.13709660368043 0.33397187453559 0.38769247548046 30.974 > 43 44 P 0.63709660368043 0.33397187453559 0.38769247548046 30.974 > 43 45 P 0.21748395426996 0.19328176004744 0.10879255012148 30.974 > 45 46 P 0.71748395426996 0.19328176004744 0.10879255012148 30.974 > 45 47 P 0.33728745635580 0.56706731939398 0.48003035750729 30.974 > 47 48 P 0.83728745635580 0.56706731939398 0.48003035750729 30.974 > 47 49 P 0.16271254364420 0.06706731939398 0.48003035750729 30.974 > 49 50 P 0.66271254364420 0.06706731939398 0.48003035750729 30.974 > 49 51 P 0.28251604573004 0.80671823995256 0.89120744987852 30.974 > 51 52 P 0.78251604573004 0.80671823995256 0.89120744987852 30.974 > 51 53 P 0.02886609257077 0.24366878387473 0.57962227589813 30.974 > 53 54 P 0.52886609257077 0.24366878387473 0.57962227589813 30.974 > 53 55 P 0.02886609257077 0.24366878387473 0.92037772410187 30.974 > 55 56 P 0.52886609257077 0.24366878387473 0.92037772410187 30.974 > 55 57 P 0.13709660368043 0.33397187453559 0.11230752451954 30.974 > 57 58 P 0.63709660368043 0.33397187453559 0.11230752451954 30.974 > 57 59 P 0.21748395426996 0.30671823995256 0.89120744987852 30.974 > 59 60 P 0.71748395426996 0.30671823995256 0.89120744987852 30.974 > 59 61 P 0.16271254364420 0.06706731939398 0.01996964249271 30.974 > 61 62 P 0.66271254364420 0.06706731939398 0.01996964249271 30.974 > 61 63 P 0.33728745635580 0.56706731939398 0.01996964249271 30.974 > 63 64 P 0.83728745635580 0.56706731939398 0.01996964249271 30.974 > 63 65 P 0.33728745635580 0.93293268060602 0.51996964249271 30.974 > 65 66 P 0.83728745635580 0.93293268060602 0.51996964249271 30.974 > 65 67 P 0.13709660368043 0.16602812546441 0.61230752451954 30.974 > 67 68 P 0.63709660368043 0.16602812546441 0.61230752451954 30.974 > 67 69 P 0.21748395426996 0.19328176004744 0.39120744987852 30.974 > 69 70 P 0.71748395426996 0.19328176004744 0.39120744987852 30.974 > 69 71 P 0.47113390742923 0.75633121612527 0.07962227589813 30.974 > 71 72 P 0.97113390742923 0.75633121612527 0.07962227589813 30.974 > 71 73 P 0.16271254364420 0.43293268060602 0.51996964249271 30.974 > 73 74 P 0.66271254364420 0.43293268060602 0.51996964249271 30.974 > 73 75 P 0.21748395426996 0.30671823995256 0.60879255012148 30.974 > 75 76 P 0.71748395426996 0.30671823995256 0.60879255012148 30.974 > 75 77 P 0.47113390742923 0.74366878387473 0.92037772410187 30.974 > 77 78 P 0.97113390742923 0.74366878387473 0.92037772410187 30.974 > 77 79 P 0.36290339631957 0.83397187453559 0.38769247548046 30.974 > 79 80 P 0.86290339631957 0.83397187453559 0.38769247548046 30.974 > 79 81 Se 0.19666923916380 0.75000000000000 0.50000000000000 78.960 > 81 82 Se 0.69666923916380 0.75000000000000 0.50000000000000 78.960 > 81 83 Se 0.44460818761996 0.57753149849567 0.39267514207918 78.960 > 83 84 Se 0.94460818761996 0.57753149849567 0.39267514207918 78.960 > 83 85 Se 0.05539181238004 0.42246850150433 0.60732485792082 78.960 > 85 86 Se 0.55539181238004 0.42246850150433 0.60732485792082 78.960 > 85 87 Se 0.05539181238004 0.07753149849567 0.10732485792082 78.960 > 87 88 Se 0.55539181238004 0.07753149849567 0.10732485792082 78.960 > 87 89 Se 0.05539181238004 0.07753149849567 0.39267514207918 78.960 > 89 90 Se 0.55539181238004 0.07753149849567 0.39267514207918 78.960 > 89 91 Se 0.05539181238004 0.42246850150433 0.89267514207918 78.960 > 91 92 Se 0.55539181238004 0.42246850150433 0.89267514207918 78.960 > 91 93 Se 0.30333076083620 0.25000000000000 0.50000000000000 78.960 > 93 94 Se 0.80333076083620 0.25000000000000 0.50000000000000 78.960 > 93 95 Se 0.44460818761996 0.57753149849567 0.10732485792082 78.960 > 95 96 Se 0.94460818761996 0.57753149849567 0.10732485792082 78.960 > 95 97 Se 0.44460818761996 0.92246850150433 0.60732485792082 78.960 > 97 98 Se 0.94460818761996 0.92246850150433 0.60732485792082 78.960 > 97 99 Se 0.19666923916380 0.75000000000000 0.00000000000000 78.960 > 99 100 Se 0.69666923916380 0.75000000000000 0.00000000000000 78.960 > 99 101 Se 0.44460818761996 0.92246850150433 0.89267514207918 78.960 > 101 102 Se 0.94460818761996 0.92246850150433 0.89267514207918 78.960 > 101 103 Se 0.30333076083620 0.25000000000000 0.00000000000000 78.960 > 103 104 Se 0.80333076083620 0.25000000000000 0.00000000000000 78.960 > 103 105 I 0.39680762489216 0.38176892477789 0.75000000000000 126.904 > 105 106 I 0.89680762489216 0.38176892477789 0.75000000000000 126.904 > 105 107 I 0.19870156398863 0.92389048846678 0.25000000000000 126.904 > 107 108 I 0.69870156398863 0.92389048846678 0.25000000000000 126.904 > 107 109 I 0.30129843601137 0.42389048846678 0.25000000000000 126.904 > 109 110 I 0.80129843601137 0.42389048846678 0.25000000000000 126.904 > 109 111 I 0.19870156398863 0.57610951153322 0.75000000000000 126.904 > 111 112 I 0.69870156398863 0.57610951153322 0.75000000000000 126.904 > 111 113 I 0.10319237510784 0.88176892477789 0.75000000000000 126.904 > 113 114 I 0.60319237510784 0.88176892477789 0.75000000000000 126.904 > 113 115 I 0.39680762489216 0.11823107522211 0.25000000000000 126.904 > 115 116 I 0.89680762489216 0.11823107522211 0.25000000000000 126.904 > 115 117 I 0.30129843601137 0.07610951153322 0.75000000000000 126.904 > 117 118 I 0.80129843601137 0.07610951153322 0.75000000000000 126.904 > 117 119 I 0.10319237510784 0.61823107522211 0.25000000000000 126.904 > 119 120 I 0.60319237510784 0.61823107522211 0.25000000000000 126.904 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2550634 0.0000000 0.0000000 0.0000000 6.9064009 0.0000000 0.0000000 0.0000000 9.2035482 -------------------------- Born effective charges -------------------------- 1 Cu 0.8901517 0.1292930 0.0000000 0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 2 Cu 0.8901517 -0.1292930 0.0000000 -0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 3 Cu 0.7192870 0.2183021 0.0000000 0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 4 Cu 0.8901517 0.1292930 0.0000000 0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 5 Cu 0.8901517 -0.1292930 0.0000000 -0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 6 Cu 0.7192870 -0.2183021 0.0000000 -0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 7 Cu 0.7192870 0.2183021 0.0000000 0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 8 Cu 0.7192870 -0.2183021 0.0000000 -0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 9 P -0.1758950 -0.1075592 0.0149850 -0.1137842 0.1537355 1.0451709 -0.6208985 1.1564508 0.6896303 10 P 0.7029482 -0.0332152 -0.8289219 -0.0377753 0.4841254 -0.3794812 -0.2619624 -0.5117785 0.9215025 11 P 0.1702856 0.1575089 0.5142839 0.4173069 0.1210942 0.5006074 0.0734730 0.2986200 -0.0595723 12 P 0.7029482 0.0332152 -0.8289219 0.0377753 0.4841254 0.3794812 -0.2619624 0.5117785 0.9215025 13 P -0.1785999 -0.3175254 0.1224987 -0.1450306 0.6021984 -0.3436050 0.3481793 -0.3945888 0.1024305 14 P 0.1702856 -0.1575089 -0.5142839 -0.4173069 0.1210942 0.5006074 -0.0734730 0.2986200 -0.0595723 15 P 0.7029482 -0.0332152 0.8289219 -0.0377753 0.4841254 0.3794812 0.2619624 0.5117785 0.9215025 16 P 0.1702856 0.1575089 0.5142839 0.4173069 0.1210942 0.5006074 0.0734730 0.2986200 -0.0595723 17 P 0.1702856 0.1575089 -0.5142839 0.4173069 0.1210942 -0.5006074 -0.0734730 -0.2986200 -0.0595723 18 P -0.1758950 -0.1075592 0.0149850 -0.1137842 0.1537355 1.0451709 -0.6208985 1.1564508 0.6896303 19 P -0.1785999 0.3175254 -0.1224987 0.1450306 0.6021984 -0.3436050 -0.3481793 -0.3945888 0.1024305 20 P -0.1758950 0.1075592 -0.0149850 0.1137842 0.1537355 1.0451709 0.6208985 1.1564508 0.6896303 21 P -0.1758950 0.1075592 0.0149850 0.1137842 0.1537355 -1.0451709 -0.6208985 -1.1564508 0.6896303 22 P -0.1758950 0.1075592 0.0149850 0.1137842 0.1537355 -1.0451709 -0.6208985 -1.1564508 0.6896303 23 P 0.7029482 0.0332152 0.8289219 0.0377753 0.4841254 -0.3794812 0.2619624 -0.5117785 0.9215025 24 P -0.1785999 0.3175254 0.1224987 0.1450306 0.6021984 0.3436050 0.3481793 0.3945888 0.1024305 25 P -0.1785999 -0.3175254 -0.1224987 -0.1450306 0.6021984 0.3436050 -0.3481793 0.3945888 0.1024305 26 P 0.7029482 0.0332152 0.8289219 0.0377753 0.4841254 -0.3794812 0.2619624 -0.5117785 0.9215025 27 P 0.1702856 -0.1575089 -0.5142839 -0.4173069 0.1210942 0.5006074 -0.0734730 0.2986200 -0.0595723 28 P 0.1702856 -0.1575089 0.5142839 -0.4173069 0.1210942 -0.5006074 0.0734730 -0.2986200 -0.0595723 29 P -0.1758950 0.1075592 -0.0149850 0.1137842 0.1537355 1.0451709 0.6208985 1.1564508 0.6896303 30 P 0.7029482 -0.0332152 -0.8289219 -0.0377753 0.4841254 -0.3794812 -0.2619624 -0.5117785 0.9215025 31 P -0.1785999 -0.3175254 0.1224987 -0.1450306 0.6021984 -0.3436050 0.3481793 -0.3945888 0.1024305 32 P -0.1785999 0.3175254 -0.1224987 0.1450306 0.6021984 -0.3436050 -0.3481793 -0.3945888 0.1024305 33 P -0.1785999 -0.3175254 -0.1224987 -0.1450306 0.6021984 0.3436050 -0.3481793 0.3945888 0.1024305 34 P -0.1758950 -0.1075592 -0.0149850 -0.1137842 0.1537355 -1.0451709 0.6208985 -1.1564508 0.6896303 35 P 0.7029482 0.0332152 -0.8289219 0.0377753 0.4841254 0.3794812 -0.2619624 0.5117785 0.9215025 36 P 0.1702856 -0.1575089 0.5142839 -0.4173069 0.1210942 -0.5006074 0.0734730 -0.2986200 -0.0595723 37 P -0.1785999 0.3175254 0.1224987 0.1450306 0.6021984 0.3436050 0.3481793 0.3945888 0.1024305 38 P 0.7029482 -0.0332152 0.8289219 -0.0377753 0.4841254 0.3794812 0.2619624 0.5117785 0.9215025 39 P 0.1702856 0.1575089 -0.5142839 0.4173069 0.1210942 -0.5006074 -0.0734730 -0.2986200 -0.0595723 40 P -0.1758950 -0.1075592 -0.0149850 -0.1137842 0.1537355 -1.0451709 0.6208985 -1.1564508 0.6896303 41 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 -0.2087262 0.0000000 -0.2220031 -0.6931491 42 Se 0.6624226 0.1930519 -0.2652192 -0.0275915 -0.5708924 0.0023870 -0.1950101 -0.2208110 -0.0021528 43 Se 0.6624226 0.1930519 -0.2652192 -0.0275915 -0.5708924 0.0023870 -0.1950101 -0.2208110 -0.0021528 44 Se 0.6624226 -0.1930519 -0.2652192 0.0275915 -0.5708924 -0.0023870 -0.1950101 0.2208110 -0.0021528 45 Se 0.6624226 -0.1930519 0.2652192 0.0275915 -0.5708924 0.0023870 0.1950101 -0.2208110 -0.0021528 46 Se 0.6624226 0.1930519 0.2652192 -0.0275915 -0.5708924 -0.0023870 0.1950101 0.2208110 -0.0021528 47 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 -0.2087262 0.0000000 -0.2220031 -0.6931491 48 Se 0.6624226 0.1930519 0.2652192 -0.0275915 -0.5708924 -0.0023870 0.1950101 0.2208110 -0.0021528 49 Se 0.6624226 -0.1930519 0.2652192 0.0275915 -0.5708924 0.0023870 0.1950101 -0.2208110 -0.0021528 50 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 0.2087262 0.0000000 0.2220031 -0.6931491 51 Se 0.6624226 -0.1930519 -0.2652192 0.0275915 -0.5708924 -0.0023870 -0.1950101 0.2208110 -0.0021528 52 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 0.2087262 0.0000000 0.2220031 -0.6931491 53 I -2.2347232 0.1019036 0.0000000 0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 54 I -1.1381654 0.2116921 0.0000000 0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 55 I -1.1381654 -0.2116921 0.0000000 -0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 56 I -1.1381654 -0.2116921 0.0000000 -0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 57 I -2.2347232 -0.1019036 0.0000000 -0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 58 I -2.2347232 -0.1019036 0.0000000 -0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 59 I -1.1381654 0.2116921 0.0000000 0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 60 I -2.2347232 0.1019036 0.0000000 0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 107, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zyz) -0.00000000 (zyz) -0.00000000 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:05:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:05:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.089633930000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.202651700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.756252520000000 Atomic positions (fractional): 1 Cu 0.49162135559448 0.87813784850071 0.75000000000000 63.546 2 Cu 0.50837864440552 0.37813784850071 0.75000000000000 63.546 3 Cu 0.31377662478238 0.07634590584699 0.75000000000000 63.546 4 Cu 0.50837864440552 0.12186215149929 0.25000000000000 63.546 5 Cu 0.49162135559448 0.62186215149929 0.25000000000000 63.546 6 Cu 0.31377662478238 0.42365409415301 0.25000000000000 63.546 7 Cu 0.68622337521762 0.92365409415301 0.25000000000000 63.546 8 Cu 0.68622337521762 0.57634590584699 0.75000000000000 63.546 9 P 0.72580679263913 0.83397187453559 0.11230752451954 30.974 10 P 0.56503209146008 0.69328176004744 0.10879255012148 30.974 11 P 0.94226781485846 0.74366878387473 0.57962227589813 30.974 12 P 0.56503209146008 0.80671823995256 0.60879255012148 30.974 13 P 0.67457491271159 0.93293268060602 0.98003035750729 30.974 14 P 0.94226781485846 0.75633121612527 0.42037772410187 30.974 15 P 0.56503209146008 0.69328176004744 0.39120744987852 30.974 16 P 0.05773218514154 0.25633121612527 0.42037772410187 30.974 17 P 0.05773218514154 0.25633121612527 0.07962227589813 30.974 18 P 0.27419320736086 0.16602812546441 0.88769247548046 30.974 19 P 0.32542508728841 0.43293268060602 0.98003035750729 30.974 20 P 0.72580679263913 0.66602812546441 0.88769247548046 30.974 21 P 0.72580679263913 0.66602812546441 0.61230752451954 30.974 22 P 0.27419320736086 0.33397187453559 0.38769247548046 30.974 23 P 0.43496790853992 0.19328176004744 0.10879255012148 30.974 24 P 0.67457491271159 0.56706731939398 0.48003035750729 30.974 25 P 0.32542508728841 0.06706731939398 0.48003035750729 30.974 26 P 0.56503209146008 0.80671823995256 0.89120744987852 30.974 27 P 0.05773218514154 0.24366878387473 0.57962227589813 30.974 28 P 0.05773218514154 0.24366878387473 0.92037772410187 30.974 29 P 0.27419320736086 0.33397187453559 0.11230752451954 30.974 30 P 0.43496790853992 0.30671823995256 0.89120744987852 30.974 31 P 0.32542508728841 0.06706731939398 0.01996964249271 30.974 32 P 0.67457491271159 0.56706731939398 0.01996964249271 30.974 33 P 0.67457491271159 0.93293268060602 0.51996964249271 30.974 34 P 0.27419320736086 0.16602812546441 0.61230752451954 30.974 35 P 0.43496790853992 0.19328176004744 0.39120744987852 30.974 36 P 0.94226781485846 0.75633121612527 0.07962227589813 30.974 37 P 0.32542508728841 0.43293268060602 0.51996964249271 30.974 38 P 0.43496790853992 0.30671823995256 0.60879255012148 30.974 39 P 0.94226781485846 0.74366878387473 0.92037772410187 30.974 40 P 0.72580679263913 0.83397187453559 0.38769247548046 30.974 41 Se 0.39333847832760 0.75000000000000 0.50000000000000 78.960 42 Se 0.88921637523991 0.57753149849567 0.39267514207918 78.960 43 Se 0.11078362476009 0.42246850150433 0.60732485792082 78.960 44 Se 0.11078362476009 0.07753149849567 0.10732485792082 78.960 45 Se 0.11078362476009 0.07753149849567 0.39267514207918 78.960 46 Se 0.11078362476009 0.42246850150433 0.89267514207918 78.960 47 Se 0.60666152167240 0.25000000000000 0.50000000000000 78.960 48 Se 0.88921637523991 0.57753149849567 0.10732485792082 78.960 49 Se 0.88921637523991 0.92246850150433 0.60732485792082 78.960 50 Se 0.39333847832760 0.75000000000000 0.00000000000000 78.960 51 Se 0.88921637523991 0.92246850150433 0.89267514207918 78.960 52 Se 0.60666152167240 0.25000000000000 0.00000000000000 78.960 53 I 0.79361524978432 0.38176892477789 0.75000000000000 126.904 54 I 0.39740312797727 0.92389048846678 0.25000000000000 126.904 55 I 0.60259687202273 0.42389048846678 0.25000000000000 126.904 56 I 0.39740312797727 0.57610951153322 0.75000000000000 126.904 57 I 0.20638475021568 0.88176892477789 0.75000000000000 126.904 58 I 0.79361524978432 0.11823107522211 0.25000000000000 126.904 59 I 0.60259687202273 0.07610951153322 0.75000000000000 126.904 60 I 0.20638475021568 0.61823107522211 0.25000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.179267860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.202651700000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.756252520000000 Atomic positions (fractional): 1 Cu 0.24581067779724 0.87813784850071 0.75000000000000 63.546 > 1 2 Cu 0.74581067779724 0.87813784850071 0.75000000000000 63.546 > 1 3 Cu 0.25418932220276 0.37813784850071 0.75000000000000 63.546 > 3 4 Cu 0.75418932220276 0.37813784850071 0.75000000000000 63.546 > 3 5 Cu 0.15688831239119 0.07634590584699 0.75000000000000 63.546 > 5 6 Cu 0.65688831239119 0.07634590584699 0.75000000000000 63.546 > 5 7 Cu 0.25418932220276 0.12186215149929 0.25000000000000 63.546 > 7 8 Cu 0.75418932220276 0.12186215149929 0.25000000000000 63.546 > 7 9 Cu 0.24581067779724 0.62186215149929 0.25000000000000 63.546 > 9 10 Cu 0.74581067779724 0.62186215149929 0.25000000000000 63.546 > 9 11 Cu 0.15688831239119 0.42365409415301 0.25000000000000 63.546 > 11 12 Cu 0.65688831239119 0.42365409415301 0.25000000000000 63.546 > 11 13 Cu 0.34311168760881 0.92365409415301 0.25000000000000 63.546 > 13 14 Cu 0.84311168760881 0.92365409415301 0.25000000000000 63.546 > 13 15 Cu 0.34311168760881 0.57634590584699 0.75000000000000 63.546 > 15 16 Cu 0.84311168760881 0.57634590584699 0.75000000000000 63.546 > 15 17 P 0.36290339631957 0.83397187453559 0.11230752451954 30.974 > 17 18 P 0.86290339631957 0.83397187453559 0.11230752451954 30.974 > 17 19 P 0.28251604573004 0.69328176004744 0.10879255012148 30.974 > 19 20 P 0.78251604573004 0.69328176004744 0.10879255012148 30.974 > 19 21 P 0.47113390742923 0.74366878387473 0.57962227589813 30.974 > 21 22 P 0.97113390742923 0.74366878387473 0.57962227589813 30.974 > 21 23 P 0.28251604573004 0.80671823995256 0.60879255012148 30.974 > 23 24 P 0.78251604573004 0.80671823995256 0.60879255012148 30.974 > 23 25 P 0.33728745635580 0.93293268060602 0.98003035750729 30.974 > 25 26 P 0.83728745635580 0.93293268060602 0.98003035750729 30.974 > 25 27 P 0.47113390742923 0.75633121612527 0.42037772410187 30.974 > 27 28 P 0.97113390742923 0.75633121612527 0.42037772410187 30.974 > 27 29 P 0.28251604573004 0.69328176004744 0.39120744987852 30.974 > 29 30 P 0.78251604573004 0.69328176004744 0.39120744987852 30.974 > 29 31 P 0.02886609257077 0.25633121612527 0.42037772410187 30.974 > 31 32 P 0.52886609257077 0.25633121612527 0.42037772410187 30.974 > 31 33 P 0.02886609257077 0.25633121612527 0.07962227589813 30.974 > 33 34 P 0.52886609257077 0.25633121612527 0.07962227589813 30.974 > 33 35 P 0.13709660368043 0.16602812546441 0.88769247548046 30.974 > 35 36 P 0.63709660368043 0.16602812546441 0.88769247548046 30.974 > 35 37 P 0.16271254364420 0.43293268060602 0.98003035750729 30.974 > 37 38 P 0.66271254364420 0.43293268060602 0.98003035750729 30.974 > 37 39 P 0.36290339631957 0.66602812546441 0.88769247548046 30.974 > 39 40 P 0.86290339631957 0.66602812546441 0.88769247548046 30.974 > 39 41 P 0.36290339631957 0.66602812546441 0.61230752451954 30.974 > 41 42 P 0.86290339631957 0.66602812546441 0.61230752451954 30.974 > 41 43 P 0.13709660368043 0.33397187453559 0.38769247548046 30.974 > 43 44 P 0.63709660368043 0.33397187453559 0.38769247548046 30.974 > 43 45 P 0.21748395426996 0.19328176004744 0.10879255012148 30.974 > 45 46 P 0.71748395426996 0.19328176004744 0.10879255012148 30.974 > 45 47 P 0.33728745635580 0.56706731939398 0.48003035750729 30.974 > 47 48 P 0.83728745635580 0.56706731939398 0.48003035750729 30.974 > 47 49 P 0.16271254364420 0.06706731939398 0.48003035750729 30.974 > 49 50 P 0.66271254364420 0.06706731939398 0.48003035750729 30.974 > 49 51 P 0.28251604573004 0.80671823995256 0.89120744987852 30.974 > 51 52 P 0.78251604573004 0.80671823995256 0.89120744987852 30.974 > 51 53 P 0.02886609257077 0.24366878387473 0.57962227589813 30.974 > 53 54 P 0.52886609257077 0.24366878387473 0.57962227589813 30.974 > 53 55 P 0.02886609257077 0.24366878387473 0.92037772410187 30.974 > 55 56 P 0.52886609257077 0.24366878387473 0.92037772410187 30.974 > 55 57 P 0.13709660368043 0.33397187453559 0.11230752451954 30.974 > 57 58 P 0.63709660368043 0.33397187453559 0.11230752451954 30.974 > 57 59 P 0.21748395426996 0.30671823995256 0.89120744987852 30.974 > 59 60 P 0.71748395426996 0.30671823995256 0.89120744987852 30.974 > 59 61 P 0.16271254364420 0.06706731939398 0.01996964249271 30.974 > 61 62 P 0.66271254364420 0.06706731939398 0.01996964249271 30.974 > 61 63 P 0.33728745635580 0.56706731939398 0.01996964249271 30.974 > 63 64 P 0.83728745635580 0.56706731939398 0.01996964249271 30.974 > 63 65 P 0.33728745635580 0.93293268060602 0.51996964249271 30.974 > 65 66 P 0.83728745635580 0.93293268060602 0.51996964249271 30.974 > 65 67 P 0.13709660368043 0.16602812546441 0.61230752451954 30.974 > 67 68 P 0.63709660368043 0.16602812546441 0.61230752451954 30.974 > 67 69 P 0.21748395426996 0.19328176004744 0.39120744987852 30.974 > 69 70 P 0.71748395426996 0.19328176004744 0.39120744987852 30.974 > 69 71 P 0.47113390742923 0.75633121612527 0.07962227589813 30.974 > 71 72 P 0.97113390742923 0.75633121612527 0.07962227589813 30.974 > 71 73 P 0.16271254364420 0.43293268060602 0.51996964249271 30.974 > 73 74 P 0.66271254364420 0.43293268060602 0.51996964249271 30.974 > 73 75 P 0.21748395426996 0.30671823995256 0.60879255012148 30.974 > 75 76 P 0.71748395426996 0.30671823995256 0.60879255012148 30.974 > 75 77 P 0.47113390742923 0.74366878387473 0.92037772410187 30.974 > 77 78 P 0.97113390742923 0.74366878387473 0.92037772410187 30.974 > 77 79 P 0.36290339631957 0.83397187453559 0.38769247548046 30.974 > 79 80 P 0.86290339631957 0.83397187453559 0.38769247548046 30.974 > 79 81 Se 0.19666923916380 0.75000000000000 0.50000000000000 78.960 > 81 82 Se 0.69666923916380 0.75000000000000 0.50000000000000 78.960 > 81 83 Se 0.44460818761996 0.57753149849567 0.39267514207918 78.960 > 83 84 Se 0.94460818761996 0.57753149849567 0.39267514207918 78.960 > 83 85 Se 0.05539181238004 0.42246850150433 0.60732485792082 78.960 > 85 86 Se 0.55539181238004 0.42246850150433 0.60732485792082 78.960 > 85 87 Se 0.05539181238004 0.07753149849567 0.10732485792082 78.960 > 87 88 Se 0.55539181238004 0.07753149849567 0.10732485792082 78.960 > 87 89 Se 0.05539181238004 0.07753149849567 0.39267514207918 78.960 > 89 90 Se 0.55539181238004 0.07753149849567 0.39267514207918 78.960 > 89 91 Se 0.05539181238004 0.42246850150433 0.89267514207918 78.960 > 91 92 Se 0.55539181238004 0.42246850150433 0.89267514207918 78.960 > 91 93 Se 0.30333076083620 0.25000000000000 0.50000000000000 78.960 > 93 94 Se 0.80333076083620 0.25000000000000 0.50000000000000 78.960 > 93 95 Se 0.44460818761996 0.57753149849567 0.10732485792082 78.960 > 95 96 Se 0.94460818761996 0.57753149849567 0.10732485792082 78.960 > 95 97 Se 0.44460818761996 0.92246850150433 0.60732485792082 78.960 > 97 98 Se 0.94460818761996 0.92246850150433 0.60732485792082 78.960 > 97 99 Se 0.19666923916380 0.75000000000000 0.00000000000000 78.960 > 99 100 Se 0.69666923916380 0.75000000000000 0.00000000000000 78.960 > 99 101 Se 0.44460818761996 0.92246850150433 0.89267514207918 78.960 > 101 102 Se 0.94460818761996 0.92246850150433 0.89267514207918 78.960 > 101 103 Se 0.30333076083620 0.25000000000000 0.00000000000000 78.960 > 103 104 Se 0.80333076083620 0.25000000000000 0.00000000000000 78.960 > 103 105 I 0.39680762489216 0.38176892477789 0.75000000000000 126.904 > 105 106 I 0.89680762489216 0.38176892477789 0.75000000000000 126.904 > 105 107 I 0.19870156398863 0.92389048846678 0.25000000000000 126.904 > 107 108 I 0.69870156398863 0.92389048846678 0.25000000000000 126.904 > 107 109 I 0.30129843601137 0.42389048846678 0.25000000000000 126.904 > 109 110 I 0.80129843601137 0.42389048846678 0.25000000000000 126.904 > 109 111 I 0.19870156398863 0.57610951153322 0.75000000000000 126.904 > 111 112 I 0.69870156398863 0.57610951153322 0.75000000000000 126.904 > 111 113 I 0.10319237510784 0.88176892477789 0.75000000000000 126.904 > 113 114 I 0.60319237510784 0.88176892477789 0.75000000000000 126.904 > 113 115 I 0.39680762489216 0.11823107522211 0.25000000000000 126.904 > 115 116 I 0.89680762489216 0.11823107522211 0.25000000000000 126.904 > 115 117 I 0.30129843601137 0.07610951153322 0.75000000000000 126.904 > 117 118 I 0.80129843601137 0.07610951153322 0.75000000000000 126.904 > 117 119 I 0.10319237510784 0.61823107522211 0.25000000000000 126.904 > 119 120 I 0.60319237510784 0.61823107522211 0.25000000000000 126.904 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2550634 0.0000000 0.0000000 0.0000000 6.9064009 0.0000000 0.0000000 0.0000000 9.2035482 -------------------------- Born effective charges -------------------------- 1 Cu 0.8901517 0.1292930 0.0000000 0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 2 Cu 0.8901517 -0.1292930 0.0000000 -0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 3 Cu 0.7192870 0.2183021 0.0000000 0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 4 Cu 0.8901517 0.1292930 0.0000000 0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 5 Cu 0.8901517 -0.1292930 0.0000000 -0.2812297 0.8945043 0.0000000 0.0000000 -0.0000000 -0.5387735 6 Cu 0.7192870 -0.2183021 0.0000000 -0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 7 Cu 0.7192870 0.2183021 0.0000000 0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 8 Cu 0.7192870 -0.2183021 0.0000000 -0.0263761 0.6726501 0.0000000 0.0000000 -0.0000000 -0.0738231 9 P -0.1758950 -0.1075592 0.0149850 -0.1137842 0.1537355 1.0451709 -0.6208985 1.1564508 0.6896303 10 P 0.7029482 -0.0332152 -0.8289219 -0.0377753 0.4841254 -0.3794812 -0.2619624 -0.5117785 0.9215025 11 P 0.1702856 0.1575089 0.5142839 0.4173069 0.1210942 0.5006074 0.0734730 0.2986200 -0.0595723 12 P 0.7029482 0.0332152 -0.8289219 0.0377753 0.4841254 0.3794812 -0.2619624 0.5117785 0.9215025 13 P -0.1785999 -0.3175254 0.1224987 -0.1450306 0.6021984 -0.3436050 0.3481793 -0.3945888 0.1024305 14 P 0.1702856 -0.1575089 -0.5142839 -0.4173069 0.1210942 0.5006074 -0.0734730 0.2986200 -0.0595723 15 P 0.7029482 -0.0332152 0.8289219 -0.0377753 0.4841254 0.3794812 0.2619624 0.5117785 0.9215025 16 P 0.1702856 0.1575089 0.5142839 0.4173069 0.1210942 0.5006074 0.0734730 0.2986200 -0.0595723 17 P 0.1702856 0.1575089 -0.5142839 0.4173069 0.1210942 -0.5006074 -0.0734730 -0.2986200 -0.0595723 18 P -0.1758950 -0.1075592 0.0149850 -0.1137842 0.1537355 1.0451709 -0.6208985 1.1564508 0.6896303 19 P -0.1785999 0.3175254 -0.1224987 0.1450306 0.6021984 -0.3436050 -0.3481793 -0.3945888 0.1024305 20 P -0.1758950 0.1075592 -0.0149850 0.1137842 0.1537355 1.0451709 0.6208985 1.1564508 0.6896303 21 P -0.1758950 0.1075592 0.0149850 0.1137842 0.1537355 -1.0451709 -0.6208985 -1.1564508 0.6896303 22 P -0.1758950 0.1075592 0.0149850 0.1137842 0.1537355 -1.0451709 -0.6208985 -1.1564508 0.6896303 23 P 0.7029482 0.0332152 0.8289219 0.0377753 0.4841254 -0.3794812 0.2619624 -0.5117785 0.9215025 24 P -0.1785999 0.3175254 0.1224987 0.1450306 0.6021984 0.3436050 0.3481793 0.3945888 0.1024305 25 P -0.1785999 -0.3175254 -0.1224987 -0.1450306 0.6021984 0.3436050 -0.3481793 0.3945888 0.1024305 26 P 0.7029482 0.0332152 0.8289219 0.0377753 0.4841254 -0.3794812 0.2619624 -0.5117785 0.9215025 27 P 0.1702856 -0.1575089 -0.5142839 -0.4173069 0.1210942 0.5006074 -0.0734730 0.2986200 -0.0595723 28 P 0.1702856 -0.1575089 0.5142839 -0.4173069 0.1210942 -0.5006074 0.0734730 -0.2986200 -0.0595723 29 P -0.1758950 0.1075592 -0.0149850 0.1137842 0.1537355 1.0451709 0.6208985 1.1564508 0.6896303 30 P 0.7029482 -0.0332152 -0.8289219 -0.0377753 0.4841254 -0.3794812 -0.2619624 -0.5117785 0.9215025 31 P -0.1785999 -0.3175254 0.1224987 -0.1450306 0.6021984 -0.3436050 0.3481793 -0.3945888 0.1024305 32 P -0.1785999 0.3175254 -0.1224987 0.1450306 0.6021984 -0.3436050 -0.3481793 -0.3945888 0.1024305 33 P -0.1785999 -0.3175254 -0.1224987 -0.1450306 0.6021984 0.3436050 -0.3481793 0.3945888 0.1024305 34 P -0.1758950 -0.1075592 -0.0149850 -0.1137842 0.1537355 -1.0451709 0.6208985 -1.1564508 0.6896303 35 P 0.7029482 0.0332152 -0.8289219 0.0377753 0.4841254 0.3794812 -0.2619624 0.5117785 0.9215025 36 P 0.1702856 -0.1575089 0.5142839 -0.4173069 0.1210942 -0.5006074 0.0734730 -0.2986200 -0.0595723 37 P -0.1785999 0.3175254 0.1224987 0.1450306 0.6021984 0.3436050 0.3481793 0.3945888 0.1024305 38 P 0.7029482 -0.0332152 0.8289219 -0.0377753 0.4841254 0.3794812 0.2619624 0.5117785 0.9215025 39 P 0.1702856 0.1575089 -0.5142839 0.4173069 0.1210942 -0.5006074 -0.0734730 -0.2986200 -0.0595723 40 P -0.1758950 -0.1075592 -0.0149850 -0.1137842 0.1537355 -1.0451709 0.6208985 -1.1564508 0.6896303 41 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 -0.2087262 0.0000000 -0.2220031 -0.6931491 42 Se 0.6624226 0.1930519 -0.2652192 -0.0275915 -0.5708924 0.0023870 -0.1950101 -0.2208110 -0.0021528 43 Se 0.6624226 0.1930519 -0.2652192 -0.0275915 -0.5708924 0.0023870 -0.1950101 -0.2208110 -0.0021528 44 Se 0.6624226 -0.1930519 -0.2652192 0.0275915 -0.5708924 -0.0023870 -0.1950101 0.2208110 -0.0021528 45 Se 0.6624226 -0.1930519 0.2652192 0.0275915 -0.5708924 0.0023870 0.1950101 -0.2208110 -0.0021528 46 Se 0.6624226 0.1930519 0.2652192 -0.0275915 -0.5708924 -0.0023870 0.1950101 0.2208110 -0.0021528 47 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 -0.2087262 0.0000000 -0.2220031 -0.6931491 48 Se 0.6624226 0.1930519 0.2652192 -0.0275915 -0.5708924 -0.0023870 0.1950101 0.2208110 -0.0021528 49 Se 0.6624226 -0.1930519 0.2652192 0.0275915 -0.5708924 0.0023870 0.1950101 -0.2208110 -0.0021528 50 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 0.2087262 0.0000000 0.2220031 -0.6931491 51 Se 0.6624226 -0.1930519 -0.2652192 0.0275915 -0.5708924 -0.0023870 -0.1950101 0.2208110 -0.0021528 52 Se -0.5988730 0.0000000 0.0000000 0.0000000 -0.4969257 0.2087262 0.0000000 0.2220031 -0.6931491 53 I -2.2347232 0.1019036 0.0000000 0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 54 I -1.1381654 0.2116921 0.0000000 0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 55 I -1.1381654 -0.2116921 0.0000000 -0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 56 I -1.1381654 -0.2116921 0.0000000 -0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 57 I -2.2347232 -0.1019036 0.0000000 -0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 58 I -2.2347232 -0.1019036 0.0000000 -0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 59 I -1.1381654 0.2116921 0.0000000 0.4725778 -1.6080276 0.0000000 0.0000000 -0.0000000 -1.1179420 60 I -2.2347232 0.1019036 0.0000000 0.3207127 -1.0427233 0.0000000 0.0000000 -0.0000000 -0.8799886 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyz) -0.00000000 (zyz) -0.00000000 (zzy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 4 4 ] 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: 0.36, Number of G-points: 311, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.658 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.993 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.098 ( 0.000 0.000 0.000) 0.000 5.168 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.465 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.144 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.246 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 7.346 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 7.620 ( 0.000 0.000 0.000) 0.000 8.960 ( 0.000 0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 9.077 ( 0.000 0.000 0.000) 0.000 9.163 ( 0.000 0.000 0.000) 0.000 9.564 ( 0.000 0.000 0.000) 0.000 9.603 ( 0.000 0.000 0.000) 0.000 9.618 ( 0.000 0.000 0.000) 0.000 9.640 ( 0.000 0.000 0.000) 0.000 9.677 ( 0.000 0.000 0.000) 0.000 9.679 ( 0.000 0.000 0.000) 0.000 9.698 ( 0.000 0.000 0.000) 0.000 9.716 ( 0.000 0.000 0.000) 0.000 10.011 ( 0.000 0.000 0.000) 0.000 10.028 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.254 ( 0.000 0.000 0.000) 0.000 10.650 ( 0.000 0.000 0.000) 0.000 10.654 ( 0.000 0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 10.785 ( 0.000 0.000 0.000) 0.000 10.816 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 0.000 0.000) 0.000 10.956 ( 0.000 0.000 0.000) 0.000 11.022 ( 0.000 0.000 0.000) 0.000 11.088 ( 0.000 0.000 0.000) 0.000 11.161 ( 0.000 0.000 0.000) 0.000 11.200 ( 0.000 0.000 0.000) 0.000 11.226 ( 0.000 0.000 0.000) 0.000 11.801 ( 0.000 0.000 0.000) 0.000 11.828 ( 0.000 0.000 0.000) 0.000 11.828 ( 0.000 0.000 0.000) 0.000 11.833 ( 0.000 0.000 0.000) 0.000 11.938 ( 0.000 0.000 0.000) 0.000 11.976 ( 0.000 0.000 0.000) 0.000 11.983 ( 0.000 0.000 0.000) 0.000 12.011 ( 0.000 0.000 0.000) 0.000 12.023 ( 0.000 0.000 0.000) 0.000 12.028 ( 0.000 0.000 0.000) 0.000 12.243 ( 0.000 0.000 0.000) 0.000 12.247 ( 0.000 0.000 0.000) 0.000 12.247 ( 0.000 0.000 0.000) 0.000 12.263 ( 0.000 0.000 0.000) 0.000 12.269 ( 0.000 0.000 0.000) 0.000 12.279 ( 0.000 0.000 0.000) 0.000 12.402 ( 0.000 0.000 0.000) 0.000 12.416 ( 0.000 0.000 0.000) 0.000 12.540 ( 0.000 0.000 0.000) 0.000 12.551 ( 0.000 0.000 0.000) 0.000 12.575 ( 0.000 0.000 0.000) 0.000 12.613 ( 0.000 0.000 0.000) 0.000 12.656 ( 0.000 0.000 0.000) 0.000 12.664 ( 0.000 0.000 0.000) 0.000 12.767 ( 0.000 0.000 0.000) 0.000 12.782 ( 0.000 0.000 0.000) 0.000 12.877 ( 0.000 0.000 0.000) 0.000 12.898 ( 0.000 0.000 0.000) 0.000 13.134 ( 0.000 0.000 0.000) 0.000 13.139 ( 0.000 0.000 0.000) 0.000 13.151 ( 0.000 0.000 0.000) 0.000 13.166 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.218 ( 0.000 0.000 0.000) 0.000 13.220 ( 0.000 0.000 0.000) 0.000 13.231 ( 0.000 0.000 0.000) 0.000 13.394 ( 0.000 0.000 0.000) 0.000 13.399 ( 0.000 0.000 0.000) 0.000 13.565 ( 0.000 0.000 0.000) 0.000 13.593 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.153 ( 8.074 0.000 0.000) 8.074 0.194 ( 10.270 0.000 0.000) 10.270 0.389 ( 20.051 0.000 0.000) 20.051 0.685 ( 1.891 0.000 0.000) 1.891 0.712 ( -1.812 0.000 0.000) 1.812 0.873 ( -0.873 0.000 0.000) 0.873 0.879 ( -12.613 0.000 0.000) 12.613 0.914 ( -3.605 0.000 0.000) 3.605 0.964 ( 7.740 0.000 0.000) 7.740 0.991 ( -9.849 0.000 0.000) 9.849 1.001 ( -1.873 0.000 0.000) 1.873 1.062 ( -2.364 0.000 0.000) 2.364 1.141 ( 3.328 0.000 0.000) 3.328 1.195 ( -0.426 0.000 0.000) 0.426 1.280 ( -2.943 0.000 0.000) 2.943 1.340 ( 4.652 0.000 0.000) 4.652 1.359 ( 3.024 0.000 0.000) 3.024 1.364 ( 0.971 0.000 0.000) 0.971 1.372 ( 0.866 0.000 0.000) 0.866 1.441 ( 2.625 0.000 0.000) 2.625 1.441 ( 4.811 0.000 0.000) 4.811 1.483 ( 3.176 0.000 0.000) 3.176 1.561 ( -0.764 0.000 0.000) 0.764 1.569 ( 1.874 0.000 0.000) 1.874 1.612 ( -2.510 0.000 0.000) 2.510 1.612 ( -2.113 0.000 0.000) 2.113 1.661 ( 1.350 0.000 0.000) 1.350 1.693 ( 1.085 0.000 0.000) 1.085 1.696 ( 0.979 0.000 0.000) 0.979 1.717 ( 2.613 0.000 0.000) 2.613 1.743 ( 1.507 0.000 0.000) 1.507 1.770 ( 4.266 0.000 0.000) 4.266 1.774 ( 0.087 0.000 0.000) 0.087 1.851 ( -3.114 0.000 0.000) 3.114 1.943 ( -3.144 0.000 0.000) 3.144 1.980 ( -1.843 0.000 0.000) 1.843 2.023 ( 0.772 0.000 0.000) 0.772 2.032 ( -0.103 0.000 0.000) 0.103 2.184 ( 0.098 0.000 0.000) 0.098 2.273 ( 0.024 0.000 0.000) 0.024 2.280 ( -1.638 0.000 0.000) 1.638 2.317 ( -0.289 0.000 0.000) 0.289 2.397 ( -0.999 0.000 0.000) 0.999 2.436 ( 0.418 0.000 0.000) 0.418 2.550 ( -4.270 0.000 0.000) 4.270 2.577 ( -4.302 0.000 0.000) 4.302 2.681 ( 0.689 0.000 0.000) 0.689 2.695 ( 1.069 0.000 0.000) 1.069 2.762 ( -0.051 0.000 0.000) 0.051 2.838 ( 0.778 0.000 0.000) 0.778 3.481 ( -0.165 0.000 0.000) 0.165 3.485 ( -0.039 0.000 0.000) 0.039 3.493 ( -1.038 0.000 0.000) 1.038 3.505 ( -0.740 0.000 0.000) 0.740 3.616 ( -0.048 0.000 0.000) 0.048 3.618 ( -0.069 0.000 0.000) 0.069 3.635 ( 0.124 0.000 0.000) 0.124 3.660 ( 0.240 0.000 0.000) 0.240 3.685 ( 0.254 0.000 0.000) 0.254 3.688 ( -0.912 0.000 0.000) 0.912 3.701 ( -0.881 0.000 0.000) 0.881 3.719 ( -0.164 0.000 0.000) 0.164 3.758 ( 0.655 0.000 0.000) 0.655 3.784 ( 0.024 0.000 0.000) 0.024 3.794 ( -0.600 0.000 0.000) 0.600 3.812 ( -0.187 0.000 0.000) 0.187 3.827 ( -0.044 0.000 0.000) 0.044 3.834 ( -0.030 0.000 0.000) 0.030 3.879 ( 1.096 0.000 0.000) 1.096 3.886 ( 1.139 0.000 0.000) 1.139 4.078 ( -0.045 0.000 0.000) 0.045 4.084 ( 0.080 0.000 0.000) 0.080 4.110 ( 0.538 0.000 0.000) 0.538 4.214 ( 0.195 0.000 0.000) 0.195 4.229 ( 0.160 0.000 0.000) 0.160 4.241 ( 0.202 0.000 0.000) 0.202 4.403 ( -0.320 0.000 0.000) 0.320 4.410 ( 0.081 0.000 0.000) 0.081 4.431 ( 0.610 0.000 0.000) 0.610 4.433 ( 0.672 0.000 0.000) 0.672 4.492 ( -0.093 0.000 0.000) 0.093 4.508 ( -0.375 0.000 0.000) 0.375 4.518 ( -0.169 0.000 0.000) 0.169 4.560 ( -0.102 0.000 0.000) 0.102 4.678 ( 0.952 0.000 0.000) 0.952 4.751 ( 0.900 0.000 0.000) 0.900 4.999 ( 0.554 0.000 0.000) 0.554 5.068 ( -0.321 0.000 0.000) 0.321 5.084 ( 0.143 0.000 0.000) 0.143 5.101 ( 0.365 0.000 0.000) 0.365 5.205 ( -0.010 0.000 0.000) 0.010 5.236 ( -0.661 0.000 0.000) 0.661 5.282 ( -0.555 0.000 0.000) 0.555 5.297 ( -0.151 0.000 0.000) 0.151 5.316 ( 0.918 0.000 0.000) 0.918 5.342 ( -0.023 0.000 0.000) 0.023 5.382 ( 0.459 0.000 0.000) 0.459 5.388 ( 0.255 0.000 0.000) 0.255 5.411 ( 1.024 0.000 0.000) 1.024 5.453 ( -1.116 0.000 0.000) 1.116 6.071 ( -0.290 0.000 0.000) 0.290 6.137 ( -0.789 0.000 0.000) 0.789 6.216 ( 0.355 0.000 0.000) 0.355 6.291 ( 0.016 0.000 0.000) 0.016 7.247 ( 1.091 0.000 0.000) 1.091 7.248 ( 0.212 0.000 0.000) 0.212 7.310 ( -0.215 0.000 0.000) 0.215 7.346 ( -0.021 0.000 0.000) 0.021 7.439 ( 0.109 0.000 0.000) 0.109 7.565 ( -0.702 0.000 0.000) 0.702 7.569 ( -0.264 0.000 0.000) 0.264 7.621 ( 0.067 0.000 0.000) 0.067 8.960 ( 0.067 0.000 0.000) 0.067 8.967 ( 0.267 0.000 0.000) 0.267 9.080 ( 0.316 0.000 0.000) 0.316 9.164 ( -0.012 0.000 0.000) 0.012 9.563 ( -0.018 0.000 0.000) 0.018 9.603 ( 0.068 0.000 0.000) 0.068 9.619 ( 0.088 0.000 0.000) 0.088 9.641 ( 0.062 0.000 0.000) 0.062 9.675 ( -0.167 0.000 0.000) 0.167 9.687 ( 0.099 0.000 0.000) 0.099 9.698 ( 0.039 0.000 0.000) 0.039 9.716 ( -0.019 0.000 0.000) 0.019 10.012 ( 0.115 0.000 0.000) 0.115 10.026 ( -0.144 0.000 0.000) 0.144 10.221 ( -0.050 0.000 0.000) 0.050 10.275 ( 1.851 0.000 0.000) 1.851 10.650 ( -0.042 0.000 0.000) 0.042 10.653 ( -0.094 0.000 0.000) 0.094 10.743 ( 0.295 0.000 0.000) 0.295 10.783 ( -0.218 0.000 0.000) 0.218 10.814 ( -0.193 0.000 0.000) 0.193 10.852 ( 0.270 0.000 0.000) 0.270 10.961 ( 0.538 0.000 0.000) 0.538 11.028 ( 0.613 0.000 0.000) 0.613 11.084 ( -0.499 0.000 0.000) 0.499 11.157 ( -0.441 0.000 0.000) 0.441 11.188 ( -1.245 0.000 0.000) 1.245 11.210 ( -1.660 0.000 0.000) 1.660 11.799 ( -0.201 0.000 0.000) 0.201 11.828 ( 0.034 0.000 0.000) 0.034 11.828 ( 0.047 0.000 0.000) 0.047 11.835 ( 0.190 0.000 0.000) 0.190 11.937 ( -0.136 0.000 0.000) 0.136 11.976 ( 0.048 0.000 0.000) 0.048 11.987 ( 0.385 0.000 0.000) 0.385 12.014 ( -0.121 0.000 0.000) 0.121 12.025 ( 0.243 0.000 0.000) 0.243 12.033 ( 0.503 0.000 0.000) 0.503 12.242 ( -0.123 0.000 0.000) 0.123 12.247 ( 0.015 0.000 0.000) 0.015 12.249 ( 0.240 0.000 0.000) 0.240 12.265 ( 0.205 0.000 0.000) 0.205 12.269 ( -0.027 0.000 0.000) 0.027 12.279 ( 0.027 0.000 0.000) 0.027 12.412 ( -0.365 0.000 0.000) 0.365 12.432 ( 0.197 0.000 0.000) 0.197 12.535 ( -0.456 0.000 0.000) 0.456 12.547 ( -0.228 0.000 0.000) 0.228 12.581 ( 0.514 0.000 0.000) 0.514 12.604 ( -0.878 0.000 0.000) 0.878 12.657 ( 0.012 0.000 0.000) 0.012 12.665 ( 0.110 0.000 0.000) 0.110 12.770 ( 0.365 0.000 0.000) 0.365 12.784 ( 0.225 0.000 0.000) 0.225 12.886 ( -0.593 0.000 0.000) 0.593 12.896 ( -0.199 0.000 0.000) 0.199 13.135 ( 0.138 0.000 0.000) 0.138 13.140 ( 0.056 0.000 0.000) 0.056 13.149 ( -0.153 0.000 0.000) 0.153 13.171 ( 0.406 0.000 0.000) 0.406 13.207 ( -0.500 0.000 0.000) 0.500 13.218 ( -0.025 0.000 0.000) 0.025 13.220 ( 0.108 0.000 0.000) 0.108 13.239 ( 0.737 0.000 0.000) 0.737 13.393 ( -0.142 0.000 0.000) 0.142 13.398 ( -0.129 0.000 0.000) 0.129 13.574 ( -0.170 0.000 0.000) 0.170 13.595 ( 0.210 0.000 0.000) 0.210 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( 6.967 0.000 0.000) 6.967 0.368 ( 8.335 0.000 0.000) 8.335 0.643 ( -11.607 0.000 0.000) 11.607 0.674 ( -3.522 0.000 0.000) 3.522 0.709 ( 13.946 0.000 0.000) 13.946 0.711 ( 1.956 0.000 0.000) 1.956 0.820 ( -7.707 0.000 0.000) 7.707 0.840 ( -2.796 0.000 0.000) 2.796 0.899 ( 2.166 0.000 0.000) 2.166 0.947 ( -3.593 0.000 0.000) 3.593 1.013 ( -2.473 0.000 0.000) 2.473 1.098 ( 5.112 0.000 0.000) 5.112 1.179 ( -0.976 0.000 0.000) 0.976 1.192 ( 1.207 0.000 0.000) 1.207 1.220 ( -2.251 0.000 0.000) 2.251 1.392 ( 1.188 0.000 0.000) 1.188 1.397 ( 1.771 0.000 0.000) 1.771 1.412 ( 4.342 0.000 0.000) 4.342 1.433 ( 4.193 0.000 0.000) 4.193 1.472 ( 0.574 0.000 0.000) 0.574 1.520 ( 1.130 0.000 0.000) 1.130 1.526 ( 3.491 0.000 0.000) 3.491 1.539 ( -1.068 0.000 0.000) 1.068 1.572 ( -1.675 0.000 0.000) 1.675 1.579 ( -1.245 0.000 0.000) 1.245 1.598 ( 0.616 0.000 0.000) 0.616 1.690 ( 1.457 0.000 0.000) 1.457 1.733 ( 2.515 0.000 0.000) 2.515 1.739 ( 3.790 0.000 0.000) 3.790 1.745 ( -4.213 0.000 0.000) 4.213 1.761 ( 0.467 0.000 0.000) 0.467 1.768 ( 2.376 0.000 0.000) 2.376 1.803 ( -0.382 0.000 0.000) 0.382 1.859 ( 4.050 0.000 0.000) 4.050 1.874 ( -3.908 0.000 0.000) 3.908 1.942 ( -1.379 0.000 0.000) 1.379 2.030 ( -0.154 0.000 0.000) 0.154 2.040 ( 1.412 0.000 0.000) 1.412 2.174 ( -1.477 0.000 0.000) 1.477 2.256 ( -0.894 0.000 0.000) 0.894 2.266 ( -1.068 0.000 0.000) 1.068 2.307 ( -0.577 0.000 0.000) 0.577 2.387 ( -0.196 0.000 0.000) 0.196 2.438 ( -0.159 0.000 0.000) 0.159 2.456 ( -5.147 0.000 0.000) 5.147 2.483 ( -4.760 0.000 0.000) 4.760 2.696 ( 0.844 0.000 0.000) 0.844 2.719 ( 1.455 0.000 0.000) 1.455 2.758 ( -0.420 0.000 0.000) 0.420 2.847 ( 0.164 0.000 0.000) 0.164 3.474 ( -0.914 0.000 0.000) 0.914 3.478 ( -0.119 0.000 0.000) 0.119 3.483 ( -0.093 0.000 0.000) 0.093 3.489 ( -0.816 0.000 0.000) 0.816 3.616 ( 0.001 0.000 0.000) 0.001 3.618 ( 0.023 0.000 0.000) 0.023 3.637 ( 0.042 0.000 0.000) 0.042 3.664 ( 0.181 0.000 0.000) 0.181 3.671 ( -0.797 0.000 0.000) 0.797 3.684 ( -0.737 0.000 0.000) 0.737 3.691 ( 0.238 0.000 0.000) 0.238 3.714 ( -0.350 0.000 0.000) 0.350 3.769 ( 0.477 0.000 0.000) 0.477 3.783 ( -0.510 0.000 0.000) 0.510 3.784 ( -0.007 0.000 0.000) 0.007 3.806 ( -0.456 0.000 0.000) 0.456 3.824 ( -0.161 0.000 0.000) 0.161 3.832 ( -0.125 0.000 0.000) 0.125 3.903 ( 1.220 0.000 0.000) 1.220 3.912 ( 1.347 0.000 0.000) 1.347 4.078 ( 0.039 0.000 0.000) 0.039 4.085 ( 0.018 0.000 0.000) 0.018 4.120 ( 0.456 0.000 0.000) 0.456 4.218 ( 0.206 0.000 0.000) 0.206 4.232 ( 0.194 0.000 0.000) 0.194 4.245 ( 0.201 0.000 0.000) 0.201 4.397 ( -0.240 0.000 0.000) 0.240 4.411 ( 0.004 0.000 0.000) 0.004 4.445 ( 0.774 0.000 0.000) 0.774 4.447 ( 0.683 0.000 0.000) 0.683 4.487 ( -0.445 0.000 0.000) 0.445 4.499 ( -0.570 0.000 0.000) 0.570 4.515 ( -0.071 0.000 0.000) 0.071 4.558 ( -0.031 0.000 0.000) 0.031 4.698 ( 1.028 0.000 0.000) 1.028 4.770 ( 0.908 0.000 0.000) 0.908 5.010 ( 0.603 0.000 0.000) 0.603 5.060 ( -0.503 0.000 0.000) 0.503 5.086 ( 0.128 0.000 0.000) 0.128 5.110 ( 0.472 0.000 0.000) 0.472 5.206 ( 0.127 0.000 0.000) 0.127 5.226 ( -0.400 0.000 0.000) 0.400 5.270 ( -0.685 0.000 0.000) 0.685 5.294 ( -0.120 0.000 0.000) 0.120 5.336 ( 1.121 0.000 0.000) 1.121 5.342 ( 0.009 0.000 0.000) 0.009 5.391 ( 0.420 0.000 0.000) 0.420 5.392 ( 0.127 0.000 0.000) 0.127 5.416 ( -0.791 0.000 0.000) 0.791 5.443 ( 0.414 0.000 0.000) 0.414 6.066 ( -0.178 0.000 0.000) 0.178 6.119 ( -0.920 0.000 0.000) 0.920 6.223 ( 0.364 0.000 0.000) 0.364 6.291 ( 0.007 0.000 0.000) 0.007 7.252 ( 0.236 0.000 0.000) 0.236 7.270 ( 1.206 0.000 0.000) 1.206 7.306 ( -0.242 0.000 0.000) 0.242 7.345 ( -0.135 0.000 0.000) 0.135 7.441 ( 0.165 0.000 0.000) 0.165 7.550 ( -0.772 0.000 0.000) 0.772 7.564 ( -0.249 0.000 0.000) 0.249 7.622 ( 0.048 0.000 0.000) 0.048 8.962 ( 0.154 0.000 0.000) 0.154 8.972 ( 0.217 0.000 0.000) 0.217 9.087 ( 0.329 0.000 0.000) 0.329 9.164 ( -0.002 0.000 0.000) 0.002 9.563 ( -0.007 0.000 0.000) 0.007 9.605 ( 0.077 0.000 0.000) 0.077 9.621 ( 0.062 0.000 0.000) 0.062 9.642 ( 0.064 0.000 0.000) 0.064 9.672 ( -0.154 0.000 0.000) 0.154 9.689 ( 0.105 0.000 0.000) 0.105 9.698 ( 0.009 0.000 0.000) 0.009 9.715 ( -0.029 0.000 0.000) 0.029 10.015 ( 0.158 0.000 0.000) 0.158 10.023 ( -0.204 0.000 0.000) 0.204 10.225 ( 0.295 0.000 0.000) 0.295 10.310 ( 1.653 0.000 0.000) 1.653 10.649 ( -0.040 0.000 0.000) 0.040 10.651 ( -0.094 0.000 0.000) 0.094 10.749 ( 0.390 0.000 0.000) 0.390 10.778 ( -0.315 0.000 0.000) 0.315 10.811 ( -0.127 0.000 0.000) 0.127 10.857 ( 0.202 0.000 0.000) 0.202 10.973 ( 0.645 0.000 0.000) 0.645 11.041 ( 0.719 0.000 0.000) 0.719 11.072 ( -0.611 0.000 0.000) 0.611 11.148 ( -0.423 0.000 0.000) 0.423 11.162 ( -1.267 0.000 0.000) 1.267 11.174 ( -1.893 0.000 0.000) 1.893 11.795 ( -0.193 0.000 0.000) 0.193 11.829 ( 0.034 0.000 0.000) 0.034 11.829 ( 0.034 0.000 0.000) 0.034 11.839 ( 0.168 0.000 0.000) 0.168 11.934 ( -0.136 0.000 0.000) 0.136 11.978 ( 0.116 0.000 0.000) 0.116 11.994 ( 0.305 0.000 0.000) 0.305 12.012 ( -0.147 0.000 0.000) 0.147 12.031 ( 0.337 0.000 0.000) 0.337 12.043 ( 0.424 0.000 0.000) 0.424 12.239 ( -0.126 0.000 0.000) 0.126 12.247 ( 0.055 0.000 0.000) 0.055 12.254 ( 0.240 0.000 0.000) 0.240 12.268 ( -0.043 0.000 0.000) 0.043 12.269 ( 0.210 0.000 0.000) 0.210 12.280 ( 0.030 0.000 0.000) 0.030 12.406 ( -0.286 0.000 0.000) 0.286 12.435 ( 0.078 0.000 0.000) 0.078 12.526 ( -0.451 0.000 0.000) 0.451 12.544 ( -0.096 0.000 0.000) 0.096 12.587 ( -0.872 0.000 0.000) 0.872 12.589 ( 0.349 0.000 0.000) 0.349 12.657 ( 0.026 0.000 0.000) 0.026 12.668 ( 0.100 0.000 0.000) 0.100 12.779 ( 0.513 0.000 0.000) 0.513 12.788 ( 0.111 0.000 0.000) 0.111 12.875 ( -0.508 0.000 0.000) 0.508 12.891 ( -0.294 0.000 0.000) 0.294 13.138 ( 0.166 0.000 0.000) 0.166 13.141 ( 0.034 0.000 0.000) 0.034 13.147 ( -0.071 0.000 0.000) 0.071 13.178 ( 0.324 0.000 0.000) 0.324 13.199 ( -0.368 0.000 0.000) 0.368 13.220 ( 0.111 0.000 0.000) 0.111 13.221 ( 0.006 0.000 0.000) 0.006 13.253 ( 0.615 0.000 0.000) 0.615 13.390 ( -0.132 0.000 0.000) 0.132 13.395 ( -0.141 0.000 0.000) 0.141 13.571 ( -0.129 0.000 0.000) 0.129 13.599 ( 0.171 0.000 0.000) 0.171 ======================= Grid point 3 (4/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 0.000 0.000) 0.000 0.467 ( 0.000 0.000 0.000) 0.000 0.521 ( 0.000 0.000 0.000) 0.000 0.614 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.780 ( -0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.824 ( -0.000 0.000 0.000) 0.000 1.841 ( -0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.243 ( -0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.454 ( 0.000 0.000 0.000) 0.000 4.454 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.263 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.395 ( -0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.291 ( -0.000 0.000 0.000) 0.000 7.255 ( 0.000 0.000 0.000) 0.000 7.283 ( 0.000 0.000 0.000) 0.000 7.303 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 8.974 ( 0.000 0.000 0.000) 0.000 9.090 ( 0.000 0.000 0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 9.563 ( 0.000 0.000 0.000) 0.000 9.606 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 9.643 ( 0.000 0.000 0.000) 0.000 9.670 ( 0.000 0.000 0.000) 0.000 9.690 ( 0.000 0.000 0.000) 0.000 9.698 ( -0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 10.017 ( 0.000 0.000 0.000) 0.000 10.020 ( 0.000 0.000 0.000) 0.000 10.228 ( 0.000 0.000 0.000) 0.000 10.326 ( 0.000 0.000 0.000) 0.000 10.649 ( 0.000 0.000 0.000) 0.000 10.650 ( 0.000 0.000 0.000) 0.000 10.754 ( 0.000 0.000 0.000) 0.000 10.774 ( 0.000 0.000 0.000) 0.000 10.810 ( 0.000 0.000 0.000) 0.000 10.859 ( 0.000 0.000 0.000) 0.000 10.980 ( 0.000 0.000 0.000) 0.000 11.049 ( 0.000 0.000 0.000) 0.000 11.066 ( 0.000 0.000 0.000) 0.000 11.147 ( 0.000 0.000 0.000) 0.000 11.150 ( -0.000 0.000 0.000) 0.000 11.151 ( 0.000 0.000 0.000) 0.000 11.793 ( 0.000 0.000 0.000) 0.000 11.829 ( 0.000 0.000 0.000) 0.000 11.830 ( 0.000 0.000 0.000) 0.000 11.841 ( 0.000 0.000 0.000) 0.000 11.933 ( 0.000 0.000 0.000) 0.000 11.979 ( 0.000 0.000 0.000) 0.000 11.997 ( 0.000 0.000 0.000) 0.000 12.010 ( 0.000 0.000 0.000) 0.000 12.035 ( 0.000 0.000 0.000) 0.000 12.047 ( 0.000 0.000 0.000) 0.000 12.238 ( 0.000 0.000 0.000) 0.000 12.248 ( 0.000 0.000 0.000) 0.000 12.256 ( 0.000 0.000 0.000) 0.000 12.267 ( 0.000 0.000 0.000) 0.000 12.271 ( 0.000 0.000 0.000) 0.000 12.280 ( 0.000 0.000 0.000) 0.000 12.403 ( 0.000 0.000 0.000) 0.000 12.435 ( 0.000 0.000 0.000) 0.000 12.521 ( 0.000 0.000 0.000) 0.000 12.544 ( 0.000 0.000 0.000) 0.000 12.578 ( 0.000 0.000 0.000) 0.000 12.593 ( 0.000 0.000 0.000) 0.000 12.657 ( 0.000 0.000 0.000) 0.000 12.669 ( 0.000 0.000 0.000) 0.000 12.786 ( 0.000 0.000 0.000) 0.000 12.787 ( 0.000 0.000 0.000) 0.000 12.870 ( 0.000 0.000 0.000) 0.000 12.888 ( 0.000 0.000 0.000) 0.000 13.140 ( 0.000 0.000 0.000) 0.000 13.141 ( -0.000 0.000 0.000) 0.000 13.147 ( 0.000 0.000 0.000) 0.000 13.181 ( 0.000 0.000 0.000) 0.000 13.195 ( 0.000 0.000 0.000) 0.000 13.221 ( 0.000 0.000 0.000) 0.000 13.221 ( 0.000 0.000 0.000) 0.000 13.259 ( 0.000 0.000 0.000) 0.000 13.389 ( 0.000 0.000 0.000) 0.000 13.394 ( 0.000 0.000 0.000) 0.000 13.570 ( 0.000 0.000 0.000) 0.000 13.600 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.000 10.963 0.000) 10.963 0.319 ( 0.000 14.574 0.000) 14.574 0.504 ( 0.000 19.755 0.000) 19.755 0.634 ( 0.000 -5.499 0.000) 5.499 0.661 ( 0.000 -0.659 0.000) 0.659 0.916 ( 0.000 2.705 0.000) 2.705 0.996 ( 0.000 2.091 0.000) 2.091 1.018 ( 0.000 9.136 0.000) 9.136 1.026 ( 0.000 -3.126 0.000) 3.126 1.027 ( 0.000 0.632 0.000) 0.632 1.047 ( 0.000 1.148 0.000) 1.148 1.087 ( 0.000 -0.948 0.000) 0.948 1.123 ( 0.000 0.467 0.000) 0.467 1.164 ( 0.000 -5.232 0.000) 5.232 1.260 ( 0.000 -7.607 0.000) 7.607 1.261 ( 0.000 3.599 0.000) 3.599 1.295 ( 0.000 0.062 0.000) 0.062 1.341 ( 0.000 -3.858 0.000) 3.858 1.370 ( 0.000 -0.866 0.000) 0.866 1.415 ( 0.000 3.344 0.000) 3.344 1.439 ( 0.000 4.392 0.000) 4.392 1.449 ( 0.000 1.372 0.000) 1.372 1.521 ( 0.000 -4.034 0.000) 4.034 1.580 ( 0.000 -3.623 0.000) 3.623 1.586 ( 0.000 1.867 0.000) 1.867 1.614 ( 0.000 -3.503 0.000) 3.503 1.642 ( 0.000 -0.331 0.000) 0.331 1.682 ( 0.000 1.968 0.000) 1.968 1.686 ( 0.000 -0.634 0.000) 0.634 1.712 ( 0.000 0.249 0.000) 0.249 1.740 ( 0.000 2.942 0.000) 2.942 1.805 ( 0.000 4.847 0.000) 4.847 1.808 ( 0.000 1.279 0.000) 1.279 1.909 ( 0.000 -3.781 0.000) 3.781 1.913 ( 0.000 2.236 0.000) 2.236 1.973 ( 0.000 -1.546 0.000) 1.546 1.996 ( 0.000 -3.446 0.000) 3.446 2.031 ( 0.000 1.180 0.000) 1.180 2.183 ( 0.000 -0.129 0.000) 0.129 2.210 ( 0.000 -3.722 0.000) 3.722 2.312 ( 0.000 0.367 0.000) 0.367 2.329 ( 0.000 0.957 0.000) 0.957 2.418 ( 0.000 0.101 0.000) 0.101 2.438 ( 0.000 0.540 0.000) 0.540 2.578 ( 0.000 -0.177 0.000) 0.177 2.583 ( 0.000 -0.655 0.000) 0.655 2.695 ( 0.000 0.997 0.000) 0.997 2.722 ( 0.000 1.920 0.000) 1.920 2.750 ( 0.000 -1.099 0.000) 1.099 2.811 ( 0.000 -1.567 0.000) 1.567 3.480 ( 0.000 -0.178 0.000) 0.178 3.482 ( 0.000 -0.225 0.000) 0.225 3.506 ( 0.000 0.129 0.000) 0.129 3.512 ( 0.000 -0.045 0.000) 0.045 3.612 ( 0.000 -0.232 0.000) 0.232 3.621 ( 0.000 0.209 0.000) 0.209 3.632 ( 0.000 -0.171 0.000) 0.171 3.653 ( 0.000 -2.024 0.000) 2.024 3.700 ( 0.000 0.210 0.000) 0.210 3.716 ( 0.000 -0.369 0.000) 0.369 3.720 ( 0.000 0.999 0.000) 0.999 3.736 ( 0.000 0.661 0.000) 0.661 3.760 ( 0.000 0.838 0.000) 0.838 3.786 ( 0.000 0.205 0.000) 0.205 3.805 ( 0.000 0.362 0.000) 0.362 3.821 ( 0.000 -0.053 0.000) 0.053 3.823 ( 0.000 -0.344 0.000) 0.344 3.824 ( 0.000 -0.653 0.000) 0.653 3.871 ( 0.000 -0.107 0.000) 0.107 3.874 ( 0.000 -0.135 0.000) 0.135 4.059 ( 0.000 -0.464 0.000) 0.464 4.073 ( 0.000 -0.811 0.000) 0.811 4.109 ( 0.000 0.491 0.000) 0.491 4.188 ( 0.000 -3.318 0.000) 3.318 4.216 ( 0.000 0.342 0.000) 0.342 4.235 ( 0.000 -0.387 0.000) 0.387 4.409 ( 0.000 0.083 0.000) 0.083 4.409 ( 0.000 0.083 0.000) 0.083 4.427 ( 0.000 0.662 0.000) 0.662 4.468 ( 0.000 1.947 0.000) 1.947 4.472 ( 0.000 -1.174 0.000) 1.174 4.502 ( 0.000 -0.561 0.000) 0.561 4.521 ( 0.000 0.331 0.000) 0.331 4.548 ( 0.000 -0.047 0.000) 0.047 4.692 ( 0.000 1.069 0.000) 1.069 4.736 ( 0.000 -0.643 0.000) 0.643 5.004 ( 0.000 1.015 0.000) 1.015 5.057 ( 0.000 -0.947 0.000) 0.947 5.085 ( 0.000 0.265 0.000) 0.265 5.096 ( 0.000 -0.164 0.000) 0.164 5.171 ( 0.000 0.337 0.000) 0.337 5.202 ( 0.000 -0.567 0.000) 0.567 5.288 ( 0.000 0.062 0.000) 0.062 5.296 ( 0.000 -0.225 0.000) 0.225 5.320 ( 0.000 0.697 0.000) 0.697 5.349 ( 0.000 0.579 0.000) 0.579 5.374 ( 0.000 -0.377 0.000) 0.377 5.380 ( 0.000 -0.699 0.000) 0.699 5.421 ( 0.000 1.524 0.000) 1.524 5.457 ( 0.000 -0.571 0.000) 0.571 6.094 ( 0.000 0.622 0.000) 0.622 6.134 ( 0.000 -0.898 0.000) 0.898 6.223 ( 0.000 0.980 0.000) 0.980 6.278 ( 0.000 -1.137 0.000) 1.137 7.253 ( 0.000 0.680 0.000) 0.680 7.276 ( 0.000 0.911 0.000) 0.911 7.297 ( 0.000 -1.206 0.000) 1.206 7.332 ( 0.000 -1.288 0.000) 1.288 7.464 ( 0.000 2.205 0.000) 2.205 7.556 ( 0.000 -1.499 0.000) 1.499 7.584 ( 0.000 0.985 0.000) 0.985 7.617 ( 0.000 -0.346 0.000) 0.346 8.960 ( 0.000 0.031 0.000) 0.031 8.963 ( 0.000 -0.089 0.000) 0.089 9.091 ( 0.000 1.259 0.000) 1.259 9.151 ( 0.000 -1.071 0.000) 1.071 9.569 ( 0.000 0.489 0.000) 0.489 9.596 ( 0.000 -0.587 0.000) 0.587 9.623 ( 0.000 0.322 0.000) 0.322 9.637 ( 0.000 -0.274 0.000) 0.274 9.681 ( 0.000 0.167 0.000) 0.167 9.682 ( 0.000 0.337 0.000) 0.337 9.695 ( 0.000 -0.157 0.000) 0.157 9.710 ( 0.000 -0.501 0.000) 0.501 10.013 ( 0.000 0.211 0.000) 0.211 10.025 ( 0.000 -0.241 0.000) 0.241 10.231 ( 0.000 0.369 0.000) 0.369 10.250 ( 0.000 -0.371 0.000) 0.371 10.651 ( 0.000 0.045 0.000) 0.045 10.653 ( 0.000 -0.056 0.000) 0.056 10.746 ( 0.000 0.564 0.000) 0.564 10.777 ( 0.000 -0.683 0.000) 0.683 10.819 ( 0.000 0.327 0.000) 0.327 10.842 ( 0.000 -0.611 0.000) 0.611 10.977 ( 0.000 1.927 0.000) 1.927 11.046 ( 0.000 2.135 0.000) 2.135 11.070 ( 0.000 -1.695 0.000) 1.695 11.145 ( 0.000 -1.641 0.000) 1.641 11.210 ( 0.000 0.136 0.000) 0.136 11.222 ( 0.000 -0.358 0.000) 0.358 11.803 ( 0.000 0.176 0.000) 0.176 11.818 ( 0.000 -0.497 0.000) 0.497 11.835 ( 0.000 0.137 0.000) 0.137 11.836 ( 0.000 0.239 0.000) 0.239 11.949 ( 0.000 1.022 0.000) 1.022 11.977 ( 0.000 0.050 0.000) 0.050 11.982 ( 0.000 -0.158 0.000) 0.158 12.001 ( 0.000 -0.949 0.000) 0.949 12.024 ( 0.000 0.073 0.000) 0.073 12.027 ( 0.000 -0.049 0.000) 0.049 12.244 ( 0.000 0.112 0.000) 0.112 12.247 ( 0.000 0.016 0.000) 0.016 12.248 ( 0.000 0.169 0.000) 0.169 12.260 ( 0.000 -0.274 0.000) 0.274 12.271 ( 0.000 0.205 0.000) 0.205 12.278 ( 0.000 -0.062 0.000) 0.062 12.404 ( 0.000 0.200 0.000) 0.200 12.414 ( 0.000 -0.184 0.000) 0.184 12.549 ( 0.000 0.850 0.000) 0.850 12.576 ( 0.000 0.167 0.000) 0.167 12.591 ( 0.000 -0.377 0.000) 0.377 12.599 ( 0.000 -1.176 0.000) 1.176 12.660 ( 0.000 0.244 0.000) 0.244 12.664 ( 0.000 0.000 0.000) 0.000 12.782 ( 0.000 0.024 0.000) 0.024 12.784 ( 0.000 -0.051 0.000) 0.051 12.881 ( 0.000 0.338 0.000) 0.338 12.895 ( 0.000 -0.213 0.000) 0.213 13.135 ( 0.000 0.071 0.000) 0.071 13.138 ( 0.000 -0.077 0.000) 0.077 13.154 ( 0.000 0.212 0.000) 0.212 13.164 ( 0.000 -0.197 0.000) 0.197 13.213 ( 0.000 0.056 0.000) 0.056 13.217 ( 0.000 -0.088 0.000) 0.088 13.222 ( 0.000 0.192 0.000) 0.192 13.232 ( 0.000 -0.194 0.000) 0.194 13.395 ( 0.000 0.061 0.000) 0.061 13.398 ( 0.000 -0.073 0.000) 0.073 13.569 ( 0.000 0.356 0.000) 0.356 13.588 ( 0.000 -0.380 0.000) 0.380 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 9.081 7.081 0.000) 11.516 0.367 ( 4.682 11.984 0.000) 12.866 0.585 ( 8.019 14.694 0.000) 16.739 0.663 ( 2.445 -1.908 0.000) 3.102 0.676 ( 0.935 -1.434 0.000) 1.712 0.893 ( -11.225 0.810 0.000) 11.254 0.895 ( -1.139 3.945 0.000) 4.106 0.951 ( -3.258 3.474 0.000) 4.763 0.967 ( -9.305 -1.985 0.000) 9.514 1.039 ( 0.580 2.536 0.000) 2.601 1.062 ( 5.001 6.925 0.000) 8.542 1.077 ( -1.986 0.130 0.000) 1.990 1.106 ( 3.094 -1.102 0.000) 3.284 1.202 ( -0.528 -3.472 0.000) 3.512 1.262 ( 0.442 -7.908 0.000) 7.921 1.274 ( 0.043 2.457 0.000) 2.457 1.302 ( 1.719 0.108 0.000) 1.723 1.362 ( 2.040 -3.794 0.000) 4.307 1.372 ( 1.855 -1.753 0.000) 2.552 1.443 ( 3.021 2.673 0.000) 4.034 1.467 ( 1.145 1.901 0.000) 2.219 1.483 ( 0.119 -1.130 0.000) 1.136 1.530 ( 2.607 -0.610 0.000) 2.678 1.589 ( -0.556 -0.561 0.000) 0.790 1.602 ( 2.245 -3.372 0.000) 4.051 1.619 ( 2.383 2.255 0.000) 3.281 1.663 ( -1.645 2.919 0.000) 3.351 1.666 ( 1.712 -1.591 0.000) 2.337 1.711 ( 2.430 -0.787 0.000) 2.554 1.730 ( 1.419 0.137 0.000) 1.425 1.755 ( 1.253 1.521 0.000) 1.971 1.791 ( -1.226 -0.402 0.000) 1.290 1.805 ( 0.053 4.348 0.000) 4.348 1.880 ( -2.638 0.379 0.000) 2.665 1.895 ( -2.177 -0.908 0.000) 2.359 1.958 ( -1.474 -1.803 0.000) 2.329 1.994 ( -0.135 -3.499 0.000) 3.502 2.030 ( -0.116 0.217 0.000) 0.246 2.173 ( -0.532 -1.006 0.000) 1.138 2.226 ( 1.204 -1.426 0.000) 1.866 2.312 ( -0.144 0.717 0.000) 0.731 2.324 ( -0.551 0.811 0.000) 0.980 2.404 ( -1.037 0.264 0.000) 1.071 2.434 ( -0.578 -0.412 0.000) 0.710 2.542 ( -3.687 -0.289 0.000) 3.698 2.555 ( -3.515 -1.128 0.000) 3.692 2.704 ( 0.885 0.838 0.000) 1.219 2.720 ( 0.153 2.658 0.000) 2.662 2.751 ( 0.094 -0.970 0.000) 0.975 2.821 ( 0.779 -1.592 0.000) 1.772 3.479 ( -0.100 -0.122 0.000) 0.158 3.481 ( -0.072 -0.230 0.000) 0.241 3.496 ( -0.941 0.195 0.000) 0.961 3.504 ( -0.797 -0.112 0.000) 0.805 3.614 ( 0.219 -0.031 0.000) 0.222 3.620 ( -0.061 0.226 0.000) 0.234 3.633 ( 0.034 -0.247 0.000) 0.250 3.651 ( 0.001 -1.424 0.000) 1.424 3.692 ( -0.744 0.374 0.000) 0.833 3.714 ( -0.264 -0.407 0.000) 0.485 3.714 ( -0.715 1.011 0.000) 1.238 3.725 ( -0.529 2.242 0.000) 2.304 3.766 ( 0.481 0.711 0.000) 0.859 3.780 ( -0.415 -0.159 0.000) 0.444 3.799 ( -0.522 0.450 0.000) 0.689 3.811 ( -0.251 -0.215 0.000) 0.331 3.822 ( -0.124 -0.432 0.000) 0.450 3.828 ( -0.158 -0.629 0.000) 0.649 3.878 ( 0.908 -0.059 0.000) 0.910 3.884 ( 1.040 -0.220 0.000) 1.063 4.065 ( 0.366 -0.731 0.000) 0.817 4.074 ( 0.024 -0.767 0.000) 0.767 4.114 ( 0.478 0.413 0.000) 0.632 4.189 ( 0.205 -3.058 0.000) 3.065 4.218 ( 0.193 0.340 0.000) 0.391 4.237 ( 0.197 -0.391 0.000) 0.438 4.405 ( -0.272 0.182 0.000) 0.327 4.410 ( 0.010 -0.033 0.000) 0.034 4.430 ( 0.422 0.640 0.000) 0.766 4.471 ( 0.396 1.834 0.000) 1.876 4.472 ( -0.163 -1.288 0.000) 1.299 4.503 ( 0.025 -0.419 0.000) 0.420 4.521 ( -0.044 0.451 0.000) 0.453 4.555 ( 0.445 -0.323 0.000) 0.550 4.692 ( 0.360 1.138 0.000) 1.194 4.746 ( 0.598 -0.899 0.000) 1.079 5.009 ( 0.577 1.039 0.000) 1.189 5.058 ( 0.073 -0.840 0.000) 0.843 5.087 ( 0.154 0.276 0.000) 0.316 5.099 ( 0.313 -0.204 0.000) 0.373 5.196 ( 1.539 -1.134 0.000) 1.912 5.206 ( 0.379 -0.199 0.000) 0.428 5.283 ( -0.472 0.123 0.000) 0.488 5.294 ( -0.192 -0.258 0.000) 0.322 5.324 ( 0.483 0.514 0.000) 0.706 5.349 ( 0.008 0.621 0.000) 0.621 5.377 ( 0.357 -0.473 0.000) 0.592 5.382 ( -0.230 -0.826 0.000) 0.857 5.424 ( 0.691 1.088 0.000) 1.289 5.449 ( -0.752 -0.187 0.000) 0.775 6.085 ( -0.669 0.946 0.000) 1.158 6.127 ( -0.715 -0.839 0.000) 1.103 6.226 ( 0.323 0.948 0.000) 1.001 6.279 ( 0.083 -1.078 0.000) 1.081 7.254 ( 0.180 0.650 0.000) 0.674 7.270 ( 0.017 1.446 0.000) 1.446 7.297 ( -0.079 -1.112 0.000) 1.115 7.332 ( -0.036 -1.313 0.000) 1.314 7.463 ( -0.089 2.057 0.000) 2.059 7.550 ( -0.620 -1.422 0.000) 1.551 7.582 ( -0.129 1.087 0.000) 1.095 7.617 ( 0.079 -0.342 0.000) 0.351 8.961 ( 0.093 0.068 0.000) 0.116 8.966 ( 0.233 -0.131 0.000) 0.267 9.093 ( 0.253 1.203 0.000) 1.229 9.152 ( 0.049 -1.071 0.000) 1.072 9.568 ( -0.067 0.445 0.000) 0.450 9.595 ( -0.084 -0.665 0.000) 0.670 9.625 ( 0.227 0.389 0.000) 0.450 9.639 ( 0.150 -0.198 0.000) 0.249 9.676 ( -0.353 0.072 0.000) 0.361 9.685 ( 0.093 -0.064 0.000) 0.113 9.696 ( 0.208 0.044 0.000) 0.212 9.713 ( 0.204 -0.303 0.000) 0.365 10.014 ( 0.085 0.183 0.000) 0.202 10.024 ( -0.097 -0.200 0.000) 0.222 10.230 ( 0.167 0.746 0.000) 0.765 10.267 ( 1.556 -0.711 0.000) 1.710 10.650 ( -0.051 0.037 0.000) 0.063 10.652 ( -0.088 -0.049 0.000) 0.100 10.748 ( 0.236 0.512 0.000) 0.563 10.776 ( -0.109 -0.596 0.000) 0.606 10.818 ( -0.080 0.423 0.000) 0.431 10.845 ( 0.271 -0.638 0.000) 0.693 10.980 ( 0.338 1.759 0.000) 1.791 11.050 ( 0.375 1.978 0.000) 2.013 11.067 ( -0.377 -1.583 0.000) 1.628 11.141 ( -0.309 -1.531 0.000) 1.561 11.193 ( -1.540 0.297 0.000) 1.568 11.205 ( -1.642 -0.339 0.000) 1.676 11.802 ( -0.142 0.230 0.000) 0.270 11.818 ( 0.034 -0.514 0.000) 0.515 11.835 ( 0.049 0.206 0.000) 0.211 11.837 ( 0.125 0.130 0.000) 0.180 11.948 ( -0.129 1.031 0.000) 1.039 11.977 ( 0.084 0.102 0.000) 0.132 11.985 ( 0.306 -0.192 0.000) 0.361 12.002 ( -0.015 -1.064 0.000) 1.064 12.026 ( 0.279 0.122 0.000) 0.304 12.032 ( 0.459 -0.104 0.000) 0.471 12.244 ( -0.087 0.135 0.000) 0.160 12.247 ( 0.009 0.011 0.000) 0.014 12.251 ( 0.262 0.181 0.000) 0.318 12.262 ( 0.192 -0.250 0.000) 0.315 12.271 ( 0.007 0.195 0.000) 0.196 12.278 ( -0.012 -0.087 0.000) 0.088 12.408 ( 0.006 -0.129 0.000) 0.129 12.418 ( 0.436 -0.503 0.000) 0.665 12.544 ( -0.498 0.810 0.000) 0.951 12.569 ( -0.858 0.766 0.000) 1.150 12.583 ( 0.045 0.053 0.000) 0.069 12.592 ( -0.768 -1.095 0.000) 1.337 12.660 ( -0.016 0.239 0.000) 0.239 12.665 ( 0.081 -0.028 0.000) 0.086 12.779 ( -0.076 0.431 0.000) 0.438 12.785 ( 0.208 0.001 0.000) 0.208 12.883 ( -0.146 0.026 0.000) 0.148 12.894 ( -0.179 -0.226 0.000) 0.288 13.136 ( 0.125 0.060 0.000) 0.138 13.139 ( 0.067 -0.068 0.000) 0.095 13.153 ( -0.074 0.300 0.000) 0.309 13.168 ( 0.320 -0.289 0.000) 0.432 13.208 ( -0.399 0.127 0.000) 0.419 13.217 ( 0.017 -0.204 0.000) 0.205 13.223 ( 0.077 0.293 0.000) 0.303 13.237 ( 0.552 -0.246 0.000) 0.604 13.393 ( -0.138 0.065 0.000) 0.153 13.397 ( -0.129 -0.074 0.000) 0.149 13.572 ( 0.146 0.134 0.000) 0.198 13.590 ( 0.175 -0.414 0.000) 0.449 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 5.343 7.708 0.000) 9.379 0.509 ( 7.377 7.393 0.000) 10.444 0.650 ( -6.362 0.278 0.000) 6.368 0.691 ( 1.765 -3.426 0.000) 3.854 0.693 ( -6.487 1.478 0.000) 6.654 0.722 ( 3.418 8.828 0.000) 9.467 0.799 ( -7.647 -2.075 0.000) 7.924 0.901 ( 0.290 7.253 0.000) 7.259 0.932 ( 1.041 3.037 0.000) 3.210 1.030 ( -2.965 0.721 0.000) 3.052 1.042 ( 1.825 6.288 0.000) 6.547 1.145 ( 1.190 -1.360 0.000) 1.807 1.168 ( 3.988 3.942 0.000) 5.608 1.203 ( 0.941 -1.368 0.000) 1.660 1.236 ( -2.493 2.802 0.000) 3.750 1.292 ( 3.181 -6.952 0.000) 7.645 1.358 ( 2.607 -2.414 0.000) 3.553 1.412 ( 3.484 -3.250 0.000) 4.764 1.413 ( 1.758 -2.703 0.000) 3.225 1.457 ( -0.925 -4.038 0.000) 4.142 1.478 ( 0.010 1.754 0.000) 1.754 1.514 ( 4.117 1.653 0.000) 4.436 1.558 ( -0.502 -1.529 0.000) 1.610 1.602 ( 1.990 3.606 0.000) 4.119 1.616 ( -2.631 3.063 0.000) 4.038 1.648 ( 0.110 3.157 0.000) 3.158 1.658 ( 2.359 -2.979 0.000) 3.800 1.714 ( 3.191 -1.100 0.000) 3.375 1.730 ( -3.156 -0.613 0.000) 3.215 1.753 ( 1.465 -0.694 0.000) 1.621 1.764 ( 2.293 -0.465 0.000) 2.339 1.806 ( -0.461 1.099 0.000) 1.192 1.811 ( 0.760 3.374 0.000) 3.459 1.836 ( 0.150 -1.455 0.000) 1.462 1.849 ( -1.516 -1.639 0.000) 2.232 1.920 ( -2.404 -1.558 0.000) 2.865 1.992 ( -0.144 -3.548 0.000) 3.551 2.032 ( 0.073 -2.107 0.000) 2.108 2.172 ( 0.363 1.454 0.000) 1.499 2.241 ( 0.079 0.320 0.000) 0.330 2.304 ( -0.573 1.104 0.000) 1.244 2.311 ( -0.811 0.221 0.000) 0.840 2.390 ( -0.417 0.164 0.000) 0.448 2.416 ( -1.489 -1.402 0.000) 2.045 2.457 ( -5.213 -0.349 0.000) 5.224 2.476 ( -3.358 -0.447 0.000) 3.387 2.724 ( 1.163 0.428 0.000) 1.239 2.728 ( 0.491 2.629 0.000) 2.674 2.751 ( -0.163 -0.616 0.000) 0.637 2.831 ( 0.216 -1.560 0.000) 1.575 3.475 ( -0.703 0.131 0.000) 0.715 3.477 ( -0.085 -0.039 0.000) 0.093 3.482 ( -0.238 -0.073 0.000) 0.249 3.487 ( -0.812 -0.151 0.000) 0.826 3.618 ( 0.210 0.331 0.000) 0.392 3.619 ( -0.053 0.182 0.000) 0.190 3.633 ( 0.009 -0.345 0.000) 0.345 3.654 ( 0.265 -0.954 0.000) 0.990 3.678 ( -0.673 0.606 0.000) 0.905 3.701 ( -0.619 1.313 0.000) 1.452 3.707 ( -0.383 -0.570 0.000) 0.686 3.719 ( -0.180 2.326 0.000) 2.333 3.769 ( -0.089 -0.760 0.000) 0.765 3.778 ( 0.152 0.267 0.000) 0.307 3.789 ( -0.466 0.564 0.000) 0.732 3.807 ( -0.235 -0.007 0.000) 0.235 3.818 ( -0.214 -0.555 0.000) 0.595 3.823 ( -0.300 -0.937 0.000) 0.984 3.900 ( 1.194 -0.185 0.000) 1.208 3.907 ( 1.224 -0.389 0.000) 1.284 4.070 ( 0.159 -0.637 0.000) 0.657 4.074 ( -0.029 -0.753 0.000) 0.754 4.123 ( 0.384 0.334 0.000) 0.509 4.194 ( 0.295 -2.901 0.000) 2.916 4.222 ( 0.205 0.338 0.000) 0.395 4.241 ( 0.200 -0.395 0.000) 0.443 4.400 ( -0.220 0.244 0.000) 0.328 4.410 ( -0.049 -0.138 0.000) 0.146 4.440 ( 0.553 0.360 0.000) 0.660 4.466 ( -0.373 -1.047 0.000) 1.111 4.481 ( 0.600 1.621 0.000) 1.729 4.503 ( -0.019 -0.135 0.000) 0.136 4.519 ( -0.126 0.682 0.000) 0.693 4.560 ( 0.157 -0.078 0.000) 0.175 4.703 ( 0.595 0.517 0.000) 0.788 4.754 ( 0.236 -1.474 0.000) 1.492 5.022 ( 0.736 1.075 0.000) 1.303 5.058 ( -0.078 -0.245 0.000) 0.257 5.090 ( 0.151 0.316 0.000) 0.350 5.106 ( 0.389 -0.320 0.000) 0.504 5.212 ( 0.300 0.387 0.000) 0.490 5.216 ( 0.680 -0.442 0.000) 0.811 5.273 ( -0.566 0.299 0.000) 0.640 5.290 ( -0.175 -0.355 0.000) 0.396 5.336 ( 0.625 -0.050 0.000) 0.627 5.350 ( 0.032 0.685 0.000) 0.686 5.373 ( -0.606 -1.181 0.000) 1.327 5.384 ( 0.325 -0.647 0.000) 0.724 5.433 ( -0.356 0.876 0.000) 0.946 5.442 ( 0.522 0.057 0.000) 0.525 6.075 ( -0.376 0.798 0.000) 0.882 6.112 ( -0.816 -0.686 0.000) 1.066 6.233 ( 0.331 0.881 0.000) 0.941 6.280 ( 0.078 -0.954 0.000) 0.957 7.258 ( 0.198 0.582 0.000) 0.615 7.279 ( 0.711 0.822 0.000) 1.087 7.295 ( -0.101 -0.914 0.000) 0.919 7.330 ( -0.129 -1.273 0.000) 1.280 7.461 ( -0.047 1.736 0.000) 1.737 7.537 ( -0.672 -1.248 0.000) 1.417 7.580 ( -0.110 1.289 0.000) 1.293 7.619 ( 0.071 -0.327 0.000) 0.335 8.963 ( 0.160 0.096 0.000) 0.187 8.970 ( 0.204 -0.170 0.000) 0.266 9.098 ( 0.270 1.094 0.000) 1.127 9.153 ( 0.043 -1.000 0.000) 1.001 9.567 ( -0.048 0.370 0.000) 0.373 9.593 ( -0.072 -0.794 0.000) 0.797 9.629 ( 0.220 0.510 0.000) 0.555 9.641 ( 0.118 -0.078 0.000) 0.141 9.671 ( -0.243 -0.024 0.000) 0.244 9.683 ( -0.165 -0.504 0.000) 0.530 9.702 ( 0.298 0.412 0.000) 0.509 9.716 ( 0.131 -0.030 0.000) 0.135 10.016 ( 0.113 0.115 0.000) 0.161 10.022 ( -0.143 -0.106 0.000) 0.177 10.237 ( 0.453 1.148 0.000) 1.234 10.297 ( 1.428 -1.173 0.000) 1.848 10.649 ( -0.049 0.021 0.000) 0.053 10.651 ( -0.087 -0.036 0.000) 0.094 10.754 ( 0.305 0.379 0.000) 0.486 10.773 ( -0.183 -0.394 0.000) 0.435 10.817 ( -0.029 0.603 0.000) 0.604 10.850 ( 0.213 -0.661 0.000) 0.694 10.988 ( 0.417 1.386 0.000) 1.447 11.058 ( -0.459 -1.324 0.000) 1.402 11.058 ( 0.475 1.586 0.000) 1.656 11.135 ( -0.284 -1.296 0.000) 1.327 11.164 ( -1.401 0.129 0.000) 1.407 11.171 ( -1.823 -0.239 0.000) 1.839 11.799 ( -0.142 0.326 0.000) 0.355 11.818 ( 0.014 -0.547 0.000) 0.547 11.836 ( 0.057 0.237 0.000) 0.243 11.839 ( 0.111 0.029 0.000) 0.114 11.945 ( -0.131 1.044 0.000) 1.052 11.979 ( 0.130 0.150 0.000) 0.199 11.991 ( 0.271 -0.274 0.000) 0.385 12.000 ( -0.111 -1.043 0.000) 1.049 12.033 ( 0.347 0.161 0.000) 0.382 12.041 ( 0.405 -0.156 0.000) 0.434 12.242 ( -0.096 0.193 0.000) 0.215 12.247 ( 0.037 -0.018 0.000) 0.041 12.256 ( 0.253 0.206 0.000) 0.326 12.266 ( 0.211 -0.169 0.000) 0.271 12.271 ( -0.039 0.143 0.000) 0.148 12.278 ( 0.016 -0.136 0.000) 0.136 12.406 ( -0.148 0.100 0.000) 0.178 12.424 ( 0.170 -0.730 0.000) 0.749 12.534 ( -0.496 0.726 0.000) 0.879 12.559 ( -0.303 1.004 0.000) 1.049 12.576 ( -0.778 -0.939 0.000) 1.219 12.586 ( 0.186 -0.308 0.000) 0.360 12.660 ( 0.011 0.231 0.000) 0.231 12.667 ( 0.078 -0.075 0.000) 0.108 12.783 ( 0.336 0.279 0.000) 0.437 12.788 ( 0.140 -0.001 0.000) 0.140 12.877 ( -0.380 0.225 0.000) 0.442 12.889 ( -0.285 -0.214 0.000) 0.356 13.139 ( 0.146 0.031 0.000) 0.149 13.140 ( 0.052 -0.041 0.000) 0.066 13.152 ( -0.016 0.422 0.000) 0.422 13.174 ( 0.263 -0.421 0.000) 0.496 13.201 ( -0.326 0.237 0.000) 0.404 13.217 ( -0.029 -0.369 0.000) 0.370 13.225 ( 0.165 0.471 0.000) 0.499 13.248 ( 0.537 -0.419 0.000) 0.681 13.391 ( -0.131 0.069 0.000) 0.148 13.394 ( -0.138 -0.072 0.000) 0.155 13.573 ( -0.010 0.259 0.000) 0.259 13.593 ( 0.146 -0.466 0.000) 0.488 ======================= Grid point 10 (8/36) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 4.949 0.000) 4.949 0.554 ( 0.000 2.896 0.000) 2.896 0.603 ( 0.000 9.530 0.000) 9.530 0.640 ( 0.000 1.891 0.000) 1.891 0.677 ( 0.000 -5.966 0.000) 5.966 0.722 ( 0.000 -2.226 0.000) 2.226 0.776 ( 0.000 6.614 0.000) 6.614 0.868 ( 0.000 7.636 0.000) 7.636 0.967 ( 0.000 1.778 0.000) 1.778 0.980 ( 0.000 0.433 0.000) 0.433 1.095 ( 0.000 7.790 0.000) 7.790 1.167 ( 0.000 -0.281 0.000) 0.281 1.186 ( 0.000 1.412 0.000) 1.412 1.190 ( 0.000 1.737 0.000) 1.737 1.225 ( 0.000 0.471 0.000) 0.471 1.339 ( 0.000 -3.886 0.000) 3.886 1.378 ( 0.000 -4.587 0.000) 4.587 1.440 ( 0.000 -1.440 0.000) 1.440 1.441 ( -0.000 -3.400 0.000) 3.400 1.468 ( 0.000 -5.542 0.000) 5.542 1.483 ( 0.000 0.402 0.000) 0.402 1.539 ( 0.000 4.835 0.000) 4.835 1.547 ( 0.000 -1.485 0.000) 1.485 1.595 ( 0.000 2.489 0.000) 2.489 1.627 ( -0.000 4.554 0.000) 4.554 1.642 ( 0.000 2.575 0.000) 2.575 1.675 ( -0.000 -1.734 0.000) 1.734 1.691 ( 0.000 -1.310 0.000) 1.310 1.751 ( 0.000 -0.690 0.000) 0.690 1.759 ( 0.000 -0.113 0.000) 0.113 1.790 ( 0.000 -2.648 0.000) 2.648 1.795 ( -0.000 -0.751 0.000) 0.751 1.823 ( 0.000 2.583 0.000) 2.583 1.825 ( 0.000 -1.221 0.000) 1.221 1.856 ( 0.000 2.718 0.000) 2.718 1.905 ( 0.000 -4.509 0.000) 4.509 1.990 ( 0.000 -3.538 0.000) 3.538 2.028 ( 0.000 -4.331 0.000) 4.331 2.178 ( 0.000 3.965 0.000) 3.965 2.235 ( 0.000 0.706 0.000) 0.706 2.296 ( 0.000 1.679 0.000) 1.679 2.300 ( 0.000 -0.239 0.000) 0.239 2.382 ( 0.000 0.334 0.000) 0.334 2.398 ( -0.000 -0.572 0.000) 0.572 2.401 ( 0.000 -1.598 0.000) 1.598 2.449 ( 0.000 -0.441 0.000) 0.441 2.733 ( 0.000 2.419 0.000) 2.419 2.740 ( 0.000 -0.031 0.000) 0.031 2.745 ( 0.000 -0.183 0.000) 0.183 2.832 ( 0.000 -1.494 0.000) 1.494 3.468 ( 0.000 0.252 0.000) 0.252 3.477 ( 0.000 0.013 0.000) 0.013 3.479 ( 0.000 -0.172 0.000) 0.172 3.481 ( 0.000 -0.138 0.000) 0.138 3.619 ( 0.000 0.125 0.000) 0.125 3.621 ( 0.000 0.489 0.000) 0.489 3.633 ( 0.000 -0.370 0.000) 0.370 3.657 ( 0.000 -0.837 0.000) 0.837 3.671 ( 0.000 0.698 0.000) 0.698 3.694 ( 0.000 1.508 0.000) 1.508 3.703 ( 0.000 -0.596 0.000) 0.596 3.717 ( 0.000 2.103 0.000) 2.103 3.768 ( 0.000 -1.276 0.000) 1.276 3.779 ( 0.000 0.414 0.000) 0.414 3.784 ( 0.000 0.603 0.000) 0.603 3.804 ( 0.000 0.147 0.000) 0.147 3.816 ( 0.000 -0.601 0.000) 0.601 3.820 ( 0.000 -1.077 0.000) 1.077 3.912 ( 0.000 -0.199 0.000) 0.199 3.920 ( 0.000 -0.489 0.000) 0.489 4.071 ( 0.000 -0.557 0.000) 0.557 4.073 ( 0.000 -0.824 0.000) 0.824 4.126 ( 0.000 0.309 0.000) 0.309 4.197 ( 0.000 -2.850 0.000) 2.850 4.224 ( 0.000 0.337 0.000) 0.337 4.243 ( 0.000 -0.394 0.000) 0.394 4.398 ( 0.000 0.262 0.000) 0.262 4.409 ( 0.000 -0.183 0.000) 0.183 4.446 ( 0.000 0.203 0.000) 0.203 4.462 ( 0.000 -0.803 0.000) 0.803 4.488 ( 0.000 1.448 0.000) 1.448 4.502 ( 0.000 0.143 0.000) 0.143 4.518 ( 0.000 0.729 0.000) 0.729 4.561 ( 0.000 0.051 0.000) 0.051 4.709 ( 0.000 0.158 0.000) 0.158 4.756 ( 0.000 -1.894 0.000) 1.894 5.030 ( 0.000 1.103 0.000) 1.103 5.057 ( 0.000 0.114 0.000) 0.114 5.091 ( 0.000 0.343 0.000) 0.343 5.110 ( 0.000 -0.399 0.000) 0.399 5.215 ( 0.000 0.562 0.000) 0.562 5.222 ( 0.000 0.093 0.000) 0.093 5.267 ( 0.000 0.411 0.000) 0.411 5.288 ( 0.000 -0.412 0.000) 0.412 5.342 ( 0.000 -0.408 0.000) 0.408 5.350 ( 0.000 0.712 0.000) 0.712 5.366 ( 0.000 -1.418 0.000) 1.418 5.387 ( 0.000 -0.729 0.000) 0.729 5.429 ( 0.000 1.131 0.000) 1.131 5.449 ( 0.000 -0.061 0.000) 0.061 6.072 ( 0.000 0.659 0.000) 0.659 6.103 ( 0.000 -0.578 0.000) 0.578 6.236 ( 0.000 0.846 0.000) 0.846 6.281 ( 0.000 -0.890 0.000) 0.890 7.260 ( 0.000 0.543 0.000) 0.543 7.287 ( 0.000 0.469 0.000) 0.469 7.294 ( 0.000 -0.808 0.000) 0.808 7.328 ( 0.000 -1.211 0.000) 1.211 7.461 ( 0.000 1.560 0.000) 1.560 7.530 ( 0.000 -1.146 0.000) 1.146 7.579 ( 0.000 1.389 0.000) 1.389 7.620 ( 0.000 -0.314 0.000) 0.314 8.965 ( 0.000 0.099 0.000) 0.099 8.972 ( 0.000 -0.179 0.000) 0.179 9.101 ( 0.000 1.041 0.000) 1.041 9.153 ( 0.000 -0.960 0.000) 0.960 9.566 ( 0.000 0.337 0.000) 0.337 9.593 ( 0.000 -0.849 0.000) 0.849 9.632 ( 0.000 0.569 0.000) 0.569 9.642 ( 0.000 -0.031 0.000) 0.031 9.668 ( 0.000 -0.069 0.000) 0.069 9.682 ( 0.000 -0.612 0.000) 0.612 9.705 ( 0.000 0.510 0.000) 0.510 9.717 ( 0.000 0.080 0.000) 0.080 10.018 ( 0.000 0.054 0.000) 0.054 10.020 ( 0.000 -0.032 0.000) 0.032 10.242 ( 0.000 1.302 0.000) 1.302 10.311 ( 0.000 -1.374 0.000) 1.374 10.649 ( 0.000 0.013 0.000) 0.013 10.650 ( 0.000 -0.029 0.000) 0.029 10.757 ( 0.000 0.283 0.000) 0.283 10.771 ( 0.000 -0.263 0.000) 0.263 10.817 ( 0.000 0.685 0.000) 0.685 10.852 ( 0.000 -0.662 0.000) 0.662 10.992 ( 0.000 1.171 0.000) 1.171 11.053 ( 0.000 -1.167 0.000) 1.167 11.063 ( 0.000 1.369 0.000) 1.369 11.133 ( 0.000 -1.307 0.000) 1.307 11.150 ( -0.000 0.019 0.000) 0.019 11.150 ( 0.000 -0.005 0.000) 0.005 11.797 ( 0.000 0.369 0.000) 0.369 11.819 ( 0.000 -0.563 0.000) 0.563 11.837 ( 0.000 0.249 0.000) 0.249 11.840 ( 0.000 -0.014 0.000) 0.014 11.944 ( 0.000 1.048 0.000) 1.048 11.981 ( 0.000 0.160 0.000) 0.160 11.994 ( 0.000 -0.297 0.000) 0.297 11.999 ( 0.000 -1.027 0.000) 1.027 12.036 ( 0.000 0.166 0.000) 0.166 12.045 ( 0.000 -0.168 0.000) 0.168 12.241 ( 0.000 0.221 0.000) 0.221 12.248 ( 0.000 -0.039 0.000) 0.039 12.259 ( 0.000 0.209 0.000) 0.209 12.269 ( -0.000 -0.204 0.000) 0.204 12.269 ( 0.000 0.186 0.000) 0.186 12.278 ( 0.000 -0.145 0.000) 0.145 12.405 ( 0.000 0.192 0.000) 0.192 12.425 ( 0.000 -0.743 0.000) 0.743 12.529 ( 0.000 0.682 0.000) 0.682 12.556 ( 0.000 0.983 0.000) 0.983 12.568 ( 0.000 -0.864 0.000) 0.864 12.588 ( 0.000 -0.427 0.000) 0.427 12.660 ( 0.000 0.228 0.000) 0.228 12.668 ( 0.000 -0.093 0.000) 0.093 12.788 ( 0.000 0.118 0.000) 0.118 12.788 ( -0.000 0.080 0.000) 0.080 12.873 ( 0.000 0.300 0.000) 0.300 12.886 ( 0.000 -0.208 0.000) 0.208 13.140 ( 0.000 0.001 0.000) 0.001 13.141 ( -0.000 -0.012 0.000) 0.012 13.152 ( 0.000 0.470 0.000) 0.470 13.176 ( 0.000 -0.475 0.000) 0.475 13.198 ( 0.000 0.277 0.000) 0.277 13.216 ( 0.000 -0.427 0.000) 0.427 13.227 ( 0.000 0.542 0.000) 0.542 13.254 ( 0.000 -0.485 0.000) 0.485 13.389 ( 0.000 0.068 0.000) 0.068 13.393 ( 0.000 -0.068 0.000) 0.068 13.573 ( 0.000 0.328 0.000) 0.328 13.595 ( 0.000 -0.488 0.000) 0.488 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 -9.340 0.000) 9.340 0.442 ( 0.000 9.340 0.000) 9.340 0.570 ( 0.000 -8.973 0.000) 8.973 0.570 ( 0.000 8.973 0.000) 8.973 0.861 ( 0.000 -10.073 0.000) 10.073 0.861 ( 0.000 10.073 0.000) 10.073 1.009 ( 0.000 -1.675 0.000) 1.675 1.009 ( 0.000 1.675 0.000) 1.675 1.059 ( 0.000 -1.722 0.000) 1.722 1.059 ( 0.000 1.722 0.000) 1.722 1.100 ( 0.000 -6.991 0.000) 6.991 1.100 ( 0.000 6.991 0.000) 6.991 1.121 ( 0.000 -0.435 0.000) 0.435 1.121 ( 0.000 0.435 0.000) 0.435 1.210 ( 0.000 -8.832 0.000) 8.832 1.210 ( 0.000 8.832 0.000) 8.832 1.293 ( 0.000 -0.215 0.000) 0.215 1.293 ( 0.000 0.215 0.000) 0.215 1.420 ( 0.000 -4.844 0.000) 4.844 1.420 ( 0.000 4.844 0.000) 4.844 1.482 ( 0.000 -0.985 0.000) 0.985 1.482 ( 0.000 0.985 0.000) 0.985 1.497 ( 0.000 -4.281 0.000) 4.281 1.497 ( 0.000 4.281 0.000) 4.281 1.585 ( 0.000 -0.944 0.000) 0.944 1.585 ( 0.000 0.944 0.000) 0.944 1.661 ( 0.000 -1.681 0.000) 1.681 1.661 ( 0.000 1.681 0.000) 1.681 1.706 ( 0.000 -0.877 0.000) 0.877 1.706 ( 0.000 0.877 0.000) 0.877 1.805 ( 0.000 -1.587 0.000) 1.587 1.805 ( 0.000 1.587 0.000) 1.587 1.881 ( 0.000 -2.024 0.000) 2.024 1.881 ( 0.000 2.024 0.000) 2.024 1.906 ( 0.000 -4.921 0.000) 4.921 1.906 ( 0.000 4.921 0.000) 4.921 2.021 ( 0.000 -2.539 0.000) 2.539 2.021 ( 0.000 2.539 0.000) 2.539 2.168 ( 0.000 -0.173 0.000) 0.173 2.168 ( 0.000 0.173 0.000) 0.173 2.332 ( 0.000 -0.823 0.000) 0.823 2.332 ( 0.000 0.823 0.000) 0.823 2.429 ( 0.000 -1.012 0.000) 1.012 2.429 ( 0.000 1.012 0.000) 1.012 2.575 ( 0.000 -0.028 0.000) 0.028 2.575 ( 0.000 0.028 0.000) 0.028 2.722 ( 0.000 -1.490 0.000) 1.490 2.722 ( 0.000 1.490 0.000) 1.490 2.769 ( 0.000 -2.400 0.000) 2.400 2.769 ( 0.000 2.400 0.000) 2.400 3.478 ( 0.000 -0.064 0.000) 0.064 3.478 ( 0.000 0.064 0.000) 0.064 3.509 ( 0.000 -0.170 0.000) 0.170 3.509 ( 0.000 0.170 0.000) 0.170 3.619 ( 0.000 -1.045 0.000) 1.045 3.619 ( 0.000 1.045 0.000) 1.045 3.627 ( 0.000 -0.321 0.000) 0.321 3.627 ( 0.000 0.321 0.000) 0.321 3.707 ( 0.000 -0.438 0.000) 0.438 3.707 ( 0.000 0.438 0.000) 0.438 3.737 ( 0.000 -0.509 0.000) 0.509 3.737 ( 0.000 0.509 0.000) 0.509 3.780 ( 0.000 -0.919 0.000) 0.919 3.780 ( 0.000 0.919 0.000) 0.919 3.814 ( 0.000 -0.493 0.000) 0.493 3.814 ( 0.000 0.493 0.000) 0.493 3.818 ( 0.000 -0.146 0.000) 0.146 3.818 ( 0.000 0.146 0.000) 0.146 3.871 ( 0.000 -0.118 0.000) 0.118 3.871 ( 0.000 0.118 0.000) 0.118 4.058 ( 0.000 -0.457 0.000) 0.457 4.058 ( 0.000 0.457 0.000) 0.457 4.131 ( 0.000 -1.917 0.000) 1.917 4.131 ( 0.000 1.917 0.000) 1.917 4.225 ( 0.000 -0.516 0.000) 0.516 4.225 ( 0.000 0.516 0.000) 0.516 4.410 ( 0.000 -0.006 0.000) 0.006 4.410 ( 0.000 0.006 0.000) 0.006 4.447 ( 0.000 -1.177 0.000) 1.177 4.447 ( 0.000 1.177 0.000) 1.177 4.491 ( 0.000 -0.596 0.000) 0.596 4.491 ( 0.000 0.596 0.000) 0.596 4.537 ( 0.000 -0.942 0.000) 0.942 4.537 ( 0.000 0.942 0.000) 0.942 4.717 ( 0.000 -1.168 0.000) 1.168 4.717 ( 0.000 1.168 0.000) 1.168 5.031 ( 0.000 -1.434 0.000) 1.434 5.031 ( 0.000 1.434 0.000) 1.434 5.091 ( 0.000 -0.303 0.000) 0.303 5.091 ( 0.000 0.303 0.000) 0.303 5.184 ( 0.000 -0.904 0.000) 0.904 5.184 ( 0.000 0.904 0.000) 0.904 5.291 ( 0.000 -0.223 0.000) 0.223 5.291 ( 0.000 0.223 0.000) 0.223 5.351 ( 0.000 -1.906 0.000) 1.906 5.351 ( 0.000 1.906 0.000) 1.906 5.363 ( 0.000 -0.654 0.000) 0.654 5.363 ( 0.000 0.654 0.000) 0.654 5.445 ( 0.000 -0.771 0.000) 0.771 5.445 ( 0.000 0.771 0.000) 0.771 6.113 ( 0.000 -1.088 0.000) 1.088 6.113 ( 0.000 1.088 0.000) 1.088 6.249 ( 0.000 -1.492 0.000) 1.492 6.249 ( 0.000 1.492 0.000) 1.492 7.272 ( 0.000 -1.160 0.000) 1.160 7.272 ( 0.000 1.160 0.000) 1.160 7.301 ( 0.000 -1.481 0.000) 1.481 7.301 ( 0.000 1.481 0.000) 1.481 7.514 ( 0.000 -2.443 0.000) 2.443 7.514 ( 0.000 2.443 0.000) 2.443 7.604 ( 0.000 -0.871 0.000) 0.871 7.604 ( 0.000 0.871 0.000) 0.871 8.961 ( 0.000 -0.087 0.000) 0.087 8.961 ( 0.000 0.087 0.000) 0.087 9.122 ( 0.000 -1.644 0.000) 1.644 9.122 ( 0.000 1.644 0.000) 1.644 9.582 ( 0.000 -0.719 0.000) 0.719 9.582 ( 0.000 0.719 0.000) 0.719 9.630 ( 0.000 -0.380 0.000) 0.380 9.630 ( 0.000 0.380 0.000) 0.380 9.685 ( 0.000 -0.162 0.000) 0.162 9.685 ( 0.000 0.162 0.000) 0.162 9.698 ( 0.000 -0.534 0.000) 0.534 9.698 ( 0.000 0.534 0.000) 0.534 10.019 ( 0.000 -0.319 0.000) 0.319 10.019 ( 0.000 0.319 0.000) 0.319 10.240 ( 0.000 -0.520 0.000) 0.520 10.240 ( 0.000 0.520 0.000) 0.520 10.652 ( 0.000 -0.071 0.000) 0.071 10.652 ( 0.000 0.071 0.000) 0.071 10.761 ( 0.000 -0.838 0.000) 0.838 10.761 ( 0.000 0.838 0.000) 0.838 10.829 ( 0.000 -0.590 0.000) 0.590 10.829 ( 0.000 0.590 0.000) 0.590 11.025 ( 0.000 -2.517 0.000) 2.517 11.025 ( 0.000 2.517 0.000) 2.517 11.098 ( 0.000 -2.658 0.000) 2.658 11.098 ( 0.000 2.658 0.000) 2.658 11.215 ( 0.000 -0.290 0.000) 0.290 11.215 ( 0.000 0.290 0.000) 0.290 11.809 ( 0.000 -0.361 0.000) 0.361 11.809 ( 0.000 0.361 0.000) 0.361 11.837 ( 0.000 -0.049 0.000) 0.049 11.837 ( 0.000 0.049 0.000) 0.049 11.975 ( 0.000 -1.320 0.000) 1.320 11.975 ( 0.000 1.320 0.000) 1.320 11.979 ( 0.000 -0.069 0.000) 0.069 11.979 ( 0.000 0.069 0.000) 0.069 12.026 ( 0.000 -0.089 0.000) 0.089 12.026 ( 0.000 0.089 0.000) 0.089 12.246 ( 0.000 -0.072 0.000) 0.072 12.246 ( 0.000 0.072 0.000) 0.072 12.253 ( 0.000 -0.307 0.000) 0.307 12.253 ( 0.000 0.307 0.000) 0.307 12.276 ( 0.000 -0.192 0.000) 0.192 12.276 ( 0.000 0.192 0.000) 0.192 12.410 ( 0.000 -0.268 0.000) 0.268 12.410 ( 0.000 0.268 0.000) 0.268 12.572 ( 0.000 -1.348 0.000) 1.348 12.572 ( 0.000 1.348 0.000) 1.348 12.582 ( 0.000 -0.385 0.000) 0.385 12.582 ( 0.000 0.385 0.000) 0.385 12.664 ( 0.000 -0.089 0.000) 0.089 12.664 ( 0.000 0.089 0.000) 0.089 12.783 ( 0.000 -0.048 0.000) 0.048 12.783 ( 0.000 0.048 0.000) 0.048 12.889 ( 0.000 -0.388 0.000) 0.388 12.889 ( 0.000 0.388 0.000) 0.388 13.137 ( 0.000 -0.106 0.000) 0.106 13.137 ( 0.000 0.106 0.000) 0.106 13.159 ( 0.000 -0.290 0.000) 0.290 13.159 ( 0.000 0.290 0.000) 0.290 13.214 ( 0.000 -0.111 0.000) 0.111 13.214 ( 0.000 0.111 0.000) 0.111 13.227 ( 0.000 -0.267 0.000) 0.267 13.227 ( 0.000 0.267 0.000) 0.267 13.396 ( 0.000 -0.095 0.000) 0.095 13.396 ( 0.000 0.095 0.000) 0.095 13.579 ( 0.000 -0.522 0.000) 0.522 13.579 ( 0.000 0.522 0.000) 0.522 ======================= Grid point 16 (10/36) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 5.176 -7.305 0.000) 8.953 0.504 ( 5.176 7.305 0.000) 8.953 0.585 ( 1.428 -8.040 0.000) 8.166 0.585 ( 1.428 8.040 0.000) 8.166 0.910 ( 4.686 -7.910 0.000) 9.194 0.910 ( 4.686 7.910 0.000) 9.194 0.918 ( -9.232 -2.077 0.000) 9.462 0.918 ( -9.232 2.077 0.000) 9.462 1.038 ( -1.585 -4.025 0.000) 4.326 1.038 ( -1.585 4.025 0.000) 4.326 1.093 ( 0.301 -6.417 0.000) 6.424 1.093 ( 0.301 6.417 0.000) 6.424 1.123 ( 0.756 -2.638 0.000) 2.744 1.123 ( 0.756 2.638 0.000) 2.744 1.232 ( 2.026 -8.333 0.000) 8.576 1.232 ( 2.026 8.333 0.000) 8.576 1.315 ( 1.822 -1.065 0.000) 2.111 1.315 ( 1.822 1.065 0.000) 2.111 1.389 ( -2.185 -4.722 0.000) 5.203 1.389 ( -2.185 4.722 0.000) 5.203 1.518 ( 1.304 -1.694 0.000) 2.137 1.518 ( 1.304 1.694 0.000) 2.137 1.521 ( 2.462 -4.227 0.000) 4.891 1.521 ( 2.462 4.227 0.000) 4.891 1.611 ( 3.156 -2.409 0.000) 3.971 1.611 ( 3.156 2.409 0.000) 3.971 1.681 ( 1.944 -2.063 0.000) 2.834 1.681 ( 1.944 2.063 0.000) 2.834 1.712 ( 0.464 -1.436 0.000) 1.509 1.712 ( 0.464 1.436 0.000) 1.509 1.778 ( -2.202 -0.515 0.000) 2.262 1.778 ( -2.202 0.515 0.000) 2.262 1.877 ( -0.986 -1.872 0.000) 2.116 1.877 ( -0.986 1.872 0.000) 2.116 1.903 ( -0.271 -4.984 0.000) 4.991 1.903 ( -0.271 4.984 0.000) 4.991 1.990 ( -2.546 -3.420 0.000) 4.264 1.990 ( -2.546 3.420 0.000) 4.264 2.189 ( 1.875 -2.268 0.000) 2.942 2.189 ( 1.875 2.268 0.000) 2.942 2.330 ( -0.305 -0.584 0.000) 0.658 2.330 ( -0.305 0.584 0.000) 0.658 2.414 ( -1.313 -1.133 0.000) 1.734 2.414 ( -1.313 1.133 0.000) 1.734 2.541 ( -3.565 -0.239 0.000) 3.573 2.541 ( -3.565 0.239 0.000) 3.573 2.727 ( 0.471 -1.287 0.000) 1.371 2.727 ( 0.471 1.287 0.000) 1.371 2.776 ( 0.636 -2.634 0.000) 2.710 2.776 ( 0.636 2.634 0.000) 2.710 3.478 ( -0.043 -0.074 0.000) 0.085 3.478 ( -0.043 0.074 0.000) 0.085 3.500 ( -0.874 -0.216 0.000) 0.900 3.500 ( -0.874 0.216 0.000) 0.900 3.623 ( 0.445 -1.000 0.000) 1.094 3.623 ( 0.445 1.000 0.000) 1.094 3.626 ( -0.054 -0.337 0.000) 0.342 3.626 ( -0.054 0.337 0.000) 0.342 3.702 ( -0.454 -0.594 0.000) 0.747 3.702 ( -0.454 0.594 0.000) 0.747 3.736 ( -0.192 -0.777 0.000) 0.801 3.736 ( -0.192 0.777 0.000) 0.801 3.781 ( -0.023 -0.308 0.000) 0.309 3.781 ( -0.023 0.308 0.000) 0.309 3.811 ( -0.324 -0.621 0.000) 0.701 3.811 ( -0.324 0.621 0.000) 0.701 3.811 ( -0.536 -0.667 0.000) 0.856 3.811 ( -0.536 0.667 0.000) 0.856 3.879 ( 0.887 -0.212 0.000) 0.911 3.879 ( 0.887 0.212 0.000) 0.911 4.060 ( 0.194 -0.316 0.000) 0.371 4.060 ( 0.194 0.316 0.000) 0.371 4.135 ( 0.373 -1.853 0.000) 1.890 4.135 ( 0.373 1.853 0.000) 1.890 4.227 ( 0.192 -0.517 0.000) 0.552 4.227 ( 0.192 0.517 0.000) 0.552 4.408 ( -0.143 -0.150 0.000) 0.207 4.408 ( -0.143 0.150 0.000) 0.207 4.448 ( 0.118 -1.017 0.000) 1.024 4.448 ( 0.118 1.017 0.000) 1.024 4.493 ( 0.187 -0.525 0.000) 0.557 4.493 ( 0.187 0.525 0.000) 0.557 4.540 ( 0.298 -1.117 0.000) 1.156 4.540 ( 0.298 1.117 0.000) 1.156 4.720 ( 0.208 -1.461 0.000) 1.476 4.720 ( 0.208 1.461 0.000) 1.476 5.036 ( 0.483 -1.337 0.000) 1.422 5.036 ( 0.483 1.337 0.000) 1.422 5.093 ( 0.213 -0.341 0.000) 0.402 5.093 ( 0.213 0.341 0.000) 0.402 5.195 ( 1.036 -0.613 0.000) 1.203 5.195 ( 1.036 0.613 0.000) 1.203 5.288 ( -0.312 -0.286 0.000) 0.424 5.288 ( -0.312 0.286 0.000) 0.424 5.351 ( -0.101 -1.837 0.000) 1.840 5.351 ( -0.101 1.837 0.000) 1.840 5.364 ( 0.148 -0.758 0.000) 0.772 5.364 ( 0.148 0.758 0.000) 0.772 5.443 ( -0.096 -0.570 0.000) 0.578 5.443 ( -0.096 0.570 0.000) 0.578 6.106 ( -0.607 -1.095 0.000) 1.252 6.106 ( -0.607 1.095 0.000) 1.252 6.252 ( 0.221 -1.427 0.000) 1.444 6.252 ( 0.221 1.427 0.000) 1.444 7.273 ( 0.085 -1.099 0.000) 1.102 7.273 ( 0.085 1.099 0.000) 1.102 7.300 ( -0.036 -1.568 0.000) 1.569 7.300 ( -0.036 1.568 0.000) 1.569 7.510 ( -0.394 -2.310 0.000) 2.343 7.510 ( -0.394 2.310 0.000) 2.343 7.605 ( 0.042 -0.922 0.000) 0.923 7.605 ( 0.042 0.922 0.000) 0.923 8.963 ( 0.160 -0.141 0.000) 0.213 8.963 ( 0.160 0.141 0.000) 0.213 9.124 ( 0.130 -1.590 0.000) 1.596 9.124 ( 0.130 1.590 0.000) 1.596 9.580 ( -0.139 -0.703 0.000) 0.717 9.580 ( -0.139 0.703 0.000) 0.717 9.633 ( 0.264 -0.356 0.000) 0.444 9.633 ( 0.264 0.356 0.000) 0.444 9.680 ( -0.376 -0.300 0.000) 0.481 9.680 ( -0.376 0.300 0.000) 0.481 9.704 ( 0.455 -0.507 0.000) 0.681 9.704 ( 0.455 0.507 0.000) 0.681 10.019 ( 0.002 -0.270 0.000) 0.270 10.019 ( 0.002 0.270 0.000) 0.270 10.249 ( 0.859 -0.993 0.000) 1.313 10.249 ( 0.859 0.993 0.000) 1.313 10.651 ( -0.071 -0.061 0.000) 0.093 10.651 ( -0.071 0.061 0.000) 0.093 10.762 ( 0.083 -0.753 0.000) 0.758 10.762 ( 0.083 0.753 0.000) 0.758 10.830 ( 0.140 -0.704 0.000) 0.718 10.830 ( 0.140 0.704 0.000) 0.718 11.024 ( -0.054 -2.333 0.000) 2.334 11.024 ( -0.054 2.333 0.000) 2.334 11.098 ( -0.008 -2.488 0.000) 2.488 11.098 ( -0.008 2.488 0.000) 2.488 11.199 ( -1.572 -0.286 0.000) 1.598 11.199 ( -1.572 0.286 0.000) 1.598 11.808 ( -0.032 -0.411 0.000) 0.412 11.808 ( -0.032 0.411 0.000) 0.412 11.838 ( 0.063 -0.058 0.000) 0.086 11.838 ( 0.063 0.058 0.000) 0.086 11.974 ( -0.096 -1.349 0.000) 1.353 11.974 ( -0.096 1.349 0.000) 1.353 11.981 ( 0.201 -0.172 0.000) 0.265 11.981 ( 0.201 0.172 0.000) 0.265 12.029 ( 0.365 -0.159 0.000) 0.398 12.029 ( 0.365 0.159 0.000) 0.398 12.246 ( -0.027 -0.090 0.000) 0.094 12.246 ( -0.027 0.090 0.000) 0.094 12.256 ( 0.257 -0.285 0.000) 0.384 12.256 ( 0.257 0.285 0.000) 0.384 12.275 ( -0.031 -0.180 0.000) 0.183 12.275 ( -0.031 0.180 0.000) 0.183 12.411 ( 0.082 -0.285 0.000) 0.296 12.411 ( 0.082 0.285 0.000) 0.296 12.566 ( -0.612 -1.281 0.000) 1.419 12.566 ( -0.612 1.281 0.000) 1.419 12.579 ( -0.220 -0.346 0.000) 0.410 12.579 ( -0.220 0.346 0.000) 0.410 12.664 ( 0.017 -0.125 0.000) 0.126 12.664 ( 0.017 0.125 0.000) 0.126 12.784 ( 0.116 -0.089 0.000) 0.146 12.784 ( 0.116 0.089 0.000) 0.146 12.888 ( -0.169 -0.321 0.000) 0.362 12.888 ( -0.169 0.321 0.000) 0.362 13.137 ( 0.095 -0.091 0.000) 0.132 13.137 ( 0.095 0.091 0.000) 0.132 13.160 ( 0.120 -0.416 0.000) 0.433 13.160 ( 0.120 0.416 0.000) 0.433 13.212 ( -0.212 -0.223 0.000) 0.308 13.212 ( -0.212 0.223 0.000) 0.308 13.230 ( 0.322 -0.402 0.000) 0.515 13.230 ( 0.322 0.402 0.000) 0.515 13.395 ( -0.132 -0.099 0.000) 0.165 13.395 ( -0.132 0.099 0.000) 0.165 13.580 ( 0.124 -0.516 0.000) 0.531 13.580 ( 0.124 0.516 0.000) 0.531 ======================= Grid point 18 (11/36) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 3.440 -4.224 0.000) 5.447 0.587 ( 3.440 4.224 0.000) 5.447 0.609 ( 0.707 -4.973 0.000) 5.023 0.609 ( 0.707 4.973 0.000) 5.023 0.740 ( -8.289 -3.162 0.000) 8.872 0.740 ( -8.289 3.162 0.000) 8.872 0.990 ( 3.788 -8.955 0.000) 9.723 0.990 ( 3.788 8.955 0.000) 9.723 1.004 ( -1.715 -3.158 0.000) 3.593 1.004 ( -1.715 3.158 0.000) 3.593 1.111 ( -0.213 -6.510 0.000) 6.514 1.111 ( -0.213 6.510 0.000) 6.514 1.157 ( 2.592 -2.377 0.000) 3.517 1.157 ( 2.592 2.377 0.000) 3.517 1.297 ( 5.379 -5.679 0.000) 7.821 1.297 ( 5.379 5.679 0.000) 7.821 1.309 ( -2.651 -3.539 0.000) 4.422 1.309 ( -2.651 3.539 0.000) 4.422 1.386 ( 1.889 -1.468 0.000) 2.393 1.386 ( 1.889 1.468 0.000) 2.393 1.520 ( -0.534 -2.038 0.000) 2.107 1.520 ( -0.534 2.038 0.000) 2.107 1.580 ( 3.689 -3.761 0.000) 5.268 1.580 ( 3.689 3.761 0.000) 5.268 1.663 ( 1.661 -1.947 0.000) 2.559 1.663 ( 1.661 1.947 0.000) 2.559 1.692 ( -2.828 -3.450 0.000) 4.460 1.692 ( -2.828 3.450 0.000) 4.460 1.725 ( 2.494 -1.979 0.000) 3.183 1.725 ( 2.494 1.979 0.000) 3.183 1.768 ( 1.303 -2.398 0.000) 2.729 1.768 ( 1.303 2.398 0.000) 2.729 1.835 ( -2.986 -0.898 0.000) 3.118 1.835 ( -2.986 0.898 0.000) 3.118 1.899 ( -0.099 -4.928 0.000) 4.929 1.899 ( -0.099 4.928 0.000) 4.929 1.953 ( -1.402 -4.234 0.000) 4.460 1.953 ( -1.402 4.234 0.000) 4.460 2.226 ( 1.981 -2.443 0.000) 3.145 2.226 ( 1.981 2.443 0.000) 3.145 2.314 ( -1.499 -0.435 0.000) 1.561 2.314 ( -1.499 0.435 0.000) 1.561 2.392 ( -0.915 -0.688 0.000) 1.145 2.392 ( -0.915 0.688 0.000) 1.145 2.462 ( -4.205 -0.870 0.000) 4.294 2.462 ( -4.205 0.870 0.000) 4.294 2.736 ( 0.483 -0.748 0.000) 0.890 2.736 ( 0.483 0.748 0.000) 0.890 2.786 ( 0.321 -2.719 0.000) 2.737 2.786 ( 0.321 2.719 0.000) 2.737 3.477 ( -0.094 -0.010 0.000) 0.095 3.477 ( -0.094 0.010 0.000) 0.095 3.483 ( -0.773 -0.202 0.000) 0.799 3.483 ( -0.773 0.202 0.000) 0.799 3.625 ( -0.070 -0.377 0.000) 0.383 3.625 ( -0.070 0.377 0.000) 0.383 3.632 ( 0.449 -0.991 0.000) 1.088 3.632 ( 0.449 0.991 0.000) 1.088 3.693 ( -0.489 -0.790 0.000) 0.929 3.693 ( -0.489 0.790 0.000) 0.929 3.732 ( -0.176 -1.444 0.000) 1.455 3.732 ( -0.176 1.444 0.000) 1.455 3.775 ( -0.494 -1.371 0.000) 1.457 3.775 ( -0.494 1.371 0.000) 1.457 3.804 ( -0.343 -0.797 0.000) 0.868 3.804 ( -0.343 0.797 0.000) 0.868 3.804 ( -0.175 -0.158 0.000) 0.236 3.804 ( -0.175 0.158 0.000) 0.236 3.900 ( 1.126 -0.233 0.000) 1.150 3.900 ( 1.126 0.233 0.000) 1.150 4.063 ( 0.074 -0.141 0.000) 0.159 4.063 ( 0.074 0.141 0.000) 0.159 4.142 ( 0.360 -1.802 0.000) 1.837 4.142 ( 0.360 1.802 0.000) 1.837 4.231 ( 0.202 -0.516 0.000) 0.554 4.231 ( 0.202 0.516 0.000) 0.554 4.405 ( -0.150 -0.265 0.000) 0.305 4.405 ( -0.150 0.265 0.000) 0.305 4.451 ( 0.149 -0.571 0.000) 0.590 4.451 ( 0.149 0.571 0.000) 0.590 4.497 ( 0.218 -0.343 0.000) 0.407 4.497 ( 0.218 0.343 0.000) 0.407 4.546 ( 0.252 -1.358 0.000) 1.382 4.546 ( 0.252 1.358 0.000) 1.382 4.721 ( -0.016 -1.359 0.000) 1.359 4.721 ( -0.016 1.359 0.000) 1.359 5.046 ( 0.533 -0.985 0.000) 1.121 5.046 ( 0.533 0.985 0.000) 1.121 5.098 ( 0.241 -0.450 0.000) 0.510 5.098 ( 0.241 0.450 0.000) 0.510 5.215 ( 0.911 -0.176 0.000) 0.928 5.215 ( 0.911 0.176 0.000) 0.928 5.281 ( -0.339 -0.469 0.000) 0.579 5.281 ( -0.339 0.469 0.000) 0.579 5.347 ( -0.312 -1.157 0.000) 1.198 5.347 ( -0.312 1.157 0.000) 1.198 5.367 ( 0.143 -0.935 0.000) 0.946 5.367 ( 0.143 0.935 0.000) 0.946 5.443 ( 0.090 -0.116 0.000) 0.147 5.443 ( 0.090 0.116 0.000) 0.147 6.094 ( -0.597 -0.966 0.000) 1.136 6.094 ( -0.597 0.966 0.000) 1.136 6.256 ( 0.223 -1.292 0.000) 1.312 6.256 ( 0.223 1.292 0.000) 1.312 7.275 ( 0.086 -0.962 0.000) 0.966 7.275 ( 0.086 0.962 0.000) 0.966 7.302 ( 0.125 -1.338 0.000) 1.344 7.302 ( 0.125 1.338 0.000) 1.344 7.502 ( -0.402 -2.010 0.000) 2.050 7.502 ( -0.402 2.010 0.000) 2.050 7.606 ( 0.047 -1.017 0.000) 1.018 7.606 ( 0.047 1.017 0.000) 1.018 8.966 ( 0.178 -0.187 0.000) 0.258 8.966 ( 0.178 0.187 0.000) 0.258 9.126 ( 0.146 -1.473 0.000) 1.480 9.126 ( 0.146 1.473 0.000) 1.480 9.578 ( -0.109 -0.673 0.000) 0.681 9.578 ( -0.109 0.673 0.000) 0.681 9.638 ( 0.230 -0.289 0.000) 0.369 9.638 ( 0.230 0.289 0.000) 0.369 9.674 ( -0.286 -0.352 0.000) 0.454 9.674 ( -0.286 0.352 0.000) 0.454 9.711 ( 0.327 -0.398 0.000) 0.515 9.711 ( 0.327 0.398 0.000) 0.515 10.019 ( -0.006 -0.156 0.000) 0.156 10.019 ( -0.006 0.156 0.000) 0.156 10.267 ( 0.917 -1.614 0.000) 1.857 10.267 ( 0.917 1.614 0.000) 1.857 10.650 ( -0.068 -0.041 0.000) 0.080 10.650 ( -0.068 0.041 0.000) 0.080 10.763 ( 0.082 -0.539 0.000) 0.545 10.763 ( 0.082 0.539 0.000) 0.545 10.833 ( 0.141 -0.872 0.000) 0.883 10.833 ( 0.141 0.872 0.000) 0.883 11.023 ( -0.057 -1.909 0.000) 1.909 11.023 ( -0.057 1.909 0.000) 1.909 11.098 ( 0.021 -2.100 0.000) 2.100 11.098 ( 0.021 2.100 0.000) 2.100 11.167 ( -1.600 -0.153 0.000) 1.607 11.167 ( -1.600 0.153 0.000) 1.607 11.808 ( -0.044 -0.502 0.000) 0.504 11.808 ( -0.044 0.502 0.000) 0.504 11.839 ( 0.062 -0.061 0.000) 0.087 11.839 ( 0.062 0.061 0.000) 0.087 11.972 ( -0.112 -1.420 0.000) 1.424 11.972 ( -0.112 1.420 0.000) 1.424 11.985 ( 0.192 -0.264 0.000) 0.326 11.985 ( 0.192 0.264 0.000) 0.326 12.037 ( 0.372 -0.218 0.000) 0.431 12.037 ( 0.372 0.218 0.000) 0.431 12.246 ( -0.023 -0.156 0.000) 0.157 12.246 ( -0.023 0.156 0.000) 0.157 12.261 ( 0.262 -0.249 0.000) 0.362 12.261 ( 0.262 0.249 0.000) 0.362 12.275 ( -0.041 -0.184 0.000) 0.189 12.275 ( -0.041 0.184 0.000) 0.189 12.412 ( 0.027 -0.447 0.000) 0.448 12.412 ( 0.027 0.447 0.000) 0.448 12.553 ( -0.618 -1.136 0.000) 1.294 12.553 ( -0.618 1.136 0.000) 1.294 12.576 ( -0.102 -0.676 0.000) 0.684 12.576 ( -0.102 0.676 0.000) 0.684 12.664 ( 0.032 -0.175 0.000) 0.178 12.664 ( 0.032 0.175 0.000) 0.178 12.787 ( 0.197 -0.130 0.000) 0.236 12.787 ( 0.197 0.130 0.000) 0.236 12.883 ( -0.281 -0.326 0.000) 0.430 12.883 ( -0.281 0.326 0.000) 0.430 13.139 ( 0.098 -0.052 0.000) 0.111 13.139 ( 0.098 0.052 0.000) 0.111 13.163 ( 0.120 -0.595 0.000) 0.607 13.163 ( 0.120 0.595 0.000) 0.607 13.208 ( -0.193 -0.415 0.000) 0.458 13.208 ( -0.193 0.415 0.000) 0.458 13.237 ( 0.355 -0.629 0.000) 0.722 13.237 ( 0.355 0.629 0.000) 0.722 13.392 ( -0.133 -0.100 0.000) 0.166 13.392 ( -0.133 0.100 0.000) 0.166 13.582 ( 0.089 -0.562 0.000) 0.569 13.582 ( 0.089 0.562 0.000) 0.569 ======================= Grid point 20 (12/36) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 -0.278 0.000) 0.278 0.602 ( 0.000 0.278 0.000) 0.278 0.620 ( 0.000 -0.208 0.000) 0.208 0.620 ( 0.000 0.208 0.000) 0.208 0.668 ( 0.000 -1.816 0.000) 1.816 0.668 ( 0.000 1.816 0.000) 1.816 0.987 ( 0.000 -0.147 0.000) 0.147 0.987 ( 0.000 0.147 0.000) 0.147 1.060 ( 0.000 -2.793 0.000) 2.793 1.060 ( -0.000 2.793 0.000) 2.793 1.068 ( -0.000 -4.651 0.000) 4.651 1.068 ( 0.000 4.651 0.000) 4.651 1.192 ( 0.000 -1.995 0.000) 1.995 1.192 ( 0.000 1.995 0.000) 1.995 1.272 ( 0.000 -4.675 0.000) 4.675 1.272 ( -0.000 4.675 0.000) 4.675 1.367 ( 0.000 -3.604 0.000) 3.604 1.367 ( 0.000 3.604 0.000) 3.604 1.410 ( 0.000 -0.640 0.000) 0.640 1.410 ( 0.000 0.640 0.000) 0.640 1.512 ( 0.000 -1.795 0.000) 1.795 1.512 ( 0.000 1.795 0.000) 1.795 1.635 ( 0.000 -1.625 0.000) 1.625 1.635 ( 0.000 1.625 0.000) 1.625 1.646 ( -0.000 -4.159 0.000) 4.159 1.646 ( 0.000 4.159 0.000) 4.159 1.676 ( -0.000 -0.232 0.000) 0.232 1.676 ( 0.000 0.232 0.000) 0.232 1.751 ( 0.000 -0.645 0.000) 0.645 1.751 ( 0.000 0.645 0.000) 0.645 1.773 ( 0.000 -1.790 0.000) 1.790 1.773 ( 0.000 1.790 0.000) 1.790 1.814 ( 0.000 -1.293 0.000) 1.293 1.814 ( 0.000 1.293 0.000) 1.293 1.899 ( 0.000 -4.709 0.000) 4.709 1.899 ( 0.000 4.709 0.000) 4.709 1.937 ( 0.000 -4.213 0.000) 4.213 1.937 ( 0.000 4.213 0.000) 4.213 2.248 ( -0.000 -1.149 0.000) 1.149 2.248 ( 0.000 1.149 0.000) 1.149 2.293 ( 0.000 -0.399 0.000) 0.399 2.293 ( 0.000 0.399 0.000) 0.399 2.384 ( 0.000 -0.093 0.000) 0.093 2.384 ( 0.000 0.093 0.000) 0.093 2.419 ( 0.000 -2.179 0.000) 2.179 2.419 ( 0.000 2.179 0.000) 2.179 2.741 ( 0.000 -0.133 0.000) 0.133 2.741 ( 0.000 0.133 0.000) 0.133 2.788 ( 0.000 -2.625 0.000) 2.625 2.788 ( 0.000 2.625 0.000) 2.625 3.474 ( 0.000 -0.310 0.000) 0.310 3.474 ( 0.000 0.310 0.000) 0.310 3.478 ( 0.000 -0.113 0.000) 0.113 3.478 ( 0.000 0.113 0.000) 0.113 3.624 ( 0.000 -0.417 0.000) 0.417 3.624 ( 0.000 0.417 0.000) 0.417 3.637 ( 0.000 -1.028 0.000) 1.028 3.637 ( 0.000 1.028 0.000) 1.028 3.688 ( 0.000 -0.853 0.000) 0.853 3.688 ( 0.000 0.853 0.000) 0.853 3.730 ( 0.000 -1.756 0.000) 1.756 3.730 ( 0.000 1.756 0.000) 1.756 3.770 ( 0.000 -1.893 0.000) 1.893 3.770 ( 0.000 1.893 0.000) 1.893 3.800 ( 0.000 -0.861 0.000) 0.861 3.800 ( 0.000 0.861 0.000) 0.861 3.803 ( 0.000 -0.064 0.000) 0.064 3.803 ( 0.000 0.064 0.000) 0.064 3.911 ( 0.000 -0.222 0.000) 0.222 3.911 ( 0.000 0.222 0.000) 0.222 4.063 ( 0.000 -0.032 0.000) 0.032 4.063 ( 0.000 0.032 0.000) 0.032 4.146 ( 0.000 -1.797 0.000) 1.797 4.146 ( 0.000 1.797 0.000) 1.797 4.233 ( 0.000 -0.514 0.000) 0.514 4.233 ( 0.000 0.514 0.000) 0.514 4.404 ( 0.000 -0.308 0.000) 0.308 4.404 ( 0.000 0.308 0.000) 0.308 4.452 ( 0.000 -0.287 0.000) 0.287 4.452 ( 0.000 0.287 0.000) 0.287 4.500 ( 0.000 -0.208 0.000) 0.208 4.500 ( 0.000 0.208 0.000) 0.208 4.548 ( 0.000 -1.439 0.000) 1.439 4.548 ( 0.000 1.439 0.000) 1.439 4.721 ( 0.000 -1.173 0.000) 1.173 4.721 ( 0.000 1.173 0.000) 1.173 5.051 ( 0.000 -0.729 0.000) 0.729 5.051 ( 0.000 0.729 0.000) 0.729 5.100 ( 0.000 -0.519 0.000) 0.519 5.100 ( 0.000 0.519 0.000) 0.519 5.223 ( 0.000 -0.088 0.000) 0.088 5.223 ( 0.000 0.088 0.000) 0.088 5.278 ( 0.000 -0.580 0.000) 0.580 5.278 ( 0.000 0.580 0.000) 0.580 5.343 ( -0.000 -0.648 0.000) 0.648 5.343 ( 0.000 0.648 0.000) 0.648 5.369 ( 0.000 -1.013 0.000) 1.013 5.369 ( 0.000 1.013 0.000) 1.013 5.445 ( 0.000 -0.410 0.000) 0.410 5.445 ( 0.000 0.410 0.000) 0.410 6.088 ( 0.000 -0.832 0.000) 0.832 6.088 ( 0.000 0.832 0.000) 0.832 6.258 ( 0.000 -1.222 0.000) 1.222 6.258 ( 0.000 1.222 0.000) 1.222 7.275 ( 0.000 -0.884 0.000) 0.884 7.275 ( 0.000 0.884 0.000) 0.884 7.303 ( 0.000 -1.085 0.000) 1.085 7.303 ( 0.000 1.085 0.000) 1.085 7.498 ( 0.000 -1.837 0.000) 1.837 7.498 ( 0.000 1.837 0.000) 1.837 7.606 ( 0.000 -1.059 0.000) 1.059 7.606 ( 0.000 1.059 0.000) 1.059 8.968 ( 0.000 -0.194 0.000) 0.194 8.968 ( 0.000 0.194 0.000) 0.194 9.128 ( 0.000 -1.411 0.000) 1.411 9.128 ( 0.000 1.411 0.000) 1.411 9.577 ( 0.000 -0.657 0.000) 0.657 9.577 ( 0.000 0.657 0.000) 0.657 9.640 ( 0.000 -0.242 0.000) 0.242 9.640 ( 0.000 0.242 0.000) 0.242 9.671 ( 0.000 -0.355 0.000) 0.355 9.671 ( 0.000 0.355 0.000) 0.355 9.715 ( 0.000 -0.335 0.000) 0.335 9.715 ( 0.000 0.335 0.000) 0.335 10.019 ( 0.000 -0.061 0.000) 0.061 10.019 ( 0.000 0.061 0.000) 0.061 10.276 ( 0.000 -1.872 0.000) 1.872 10.276 ( 0.000 1.872 0.000) 1.872 10.649 ( 0.000 -0.030 0.000) 0.030 10.649 ( 0.000 0.030 0.000) 0.030 10.764 ( 0.000 -0.385 0.000) 0.385 10.764 ( 0.000 0.385 0.000) 0.385 10.835 ( 0.000 -0.933 0.000) 0.933 10.835 ( 0.000 0.933 0.000) 0.933 11.023 ( 0.000 -1.654 0.000) 1.654 11.023 ( 0.000 1.654 0.000) 1.654 11.099 ( 0.000 -1.894 0.000) 1.894 11.099 ( 0.000 1.894 0.000) 1.894 11.150 ( 0.000 -0.009 0.000) 0.009 11.150 ( 0.000 0.009 0.000) 0.009 11.807 ( 0.000 -0.543 0.000) 0.543 11.807 ( 0.000 0.543 0.000) 0.543 11.840 ( 0.000 -0.061 0.000) 0.061 11.840 ( 0.000 0.061 0.000) 0.061 11.971 ( 0.000 -1.437 0.000) 1.437 11.971 ( 0.000 1.437 0.000) 1.437 11.987 ( 0.000 -0.300 0.000) 0.300 11.987 ( 0.000 0.300 0.000) 0.300 12.041 ( 0.000 -0.227 0.000) 0.227 12.041 ( 0.000 0.227 0.000) 0.227 12.245 ( 0.000 -0.195 0.000) 0.195 12.245 ( 0.000 0.195 0.000) 0.195 12.264 ( 0.000 -0.275 0.000) 0.275 12.264 ( 0.000 0.275 0.000) 0.275 12.274 ( 0.000 -0.250 0.000) 0.250 12.274 ( 0.000 0.250 0.000) 0.250 12.412 ( 0.000 -0.523 0.000) 0.523 12.412 ( 0.000 0.523 0.000) 0.523 12.547 ( 0.000 -1.061 0.000) 1.061 12.547 ( 0.000 1.061 0.000) 1.061 12.575 ( 0.000 -0.806 0.000) 0.806 12.575 ( 0.000 0.806 0.000) 0.806 12.665 ( 0.000 -0.195 0.000) 0.195 12.665 ( 0.000 0.195 0.000) 0.195 12.789 ( 0.000 -0.027 0.000) 0.027 12.789 ( 0.000 0.027 0.000) 0.027 12.880 ( 0.000 -0.340 0.000) 0.340 12.880 ( 0.000 0.340 0.000) 0.340 13.140 ( 0.000 -0.010 0.000) 0.010 13.140 ( 0.000 0.010 0.000) 0.010 13.164 ( 0.000 -0.667 0.000) 0.667 13.164 ( 0.000 0.667 0.000) 0.667 13.206 ( 0.000 -0.494 0.000) 0.494 13.206 ( 0.000 0.494 0.000) 0.494 13.241 ( 0.000 -0.724 0.000) 0.724 13.241 ( 0.000 0.724 0.000) 0.724 13.391 ( 0.000 -0.097 0.000) 0.097 13.391 ( 0.000 0.097 0.000) 0.097 13.583 ( 0.000 -0.598 0.000) 0.598 13.583 ( 0.000 0.598 0.000) 0.598 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( 0.000 0.000 14.196) 14.196 0.287 ( 0.000 0.000 17.462) 17.462 0.702 ( 0.000 0.000 27.481) 27.481 0.751 ( 0.000 0.000 -11.606) 11.606 0.819 ( 0.000 0.000 7.724) 7.724 0.823 ( 0.000 0.000 9.009) 9.009 0.878 ( 0.000 0.000 0.971) 0.971 0.953 ( 0.000 0.000 -3.478) 3.478 0.954 ( 0.000 0.000 -6.914) 6.914 1.018 ( 0.000 0.000 -1.896) 1.896 1.114 ( 0.000 0.000 -0.716) 0.716 1.128 ( 0.000 0.000 -0.318) 0.318 1.168 ( 0.000 0.000 -6.198) 6.198 1.208 ( 0.000 0.000 -4.100) 4.100 1.275 ( 0.000 0.000 -2.672) 2.672 1.291 ( 0.000 0.000 22.298) 22.298 1.301 ( 0.000 0.000 8.134) 8.134 1.346 ( 0.000 0.000 -2.716) 2.716 1.387 ( 0.000 0.000 0.931) 0.931 1.398 ( 0.000 0.000 0.230) 0.230 1.485 ( 0.000 0.000 6.703) 6.703 1.488 ( 0.000 0.000 4.979) 4.979 1.537 ( 0.000 0.000 -6.447) 6.447 1.540 ( 0.000 0.000 -0.801) 0.801 1.633 ( 0.000 0.000 -3.294) 3.294 1.667 ( 0.000 0.000 0.966) 0.966 1.677 ( 0.000 0.000 -1.923) 1.923 1.683 ( 0.000 0.000 3.823) 3.823 1.686 ( 0.000 0.000 -2.551) 2.551 1.701 ( 0.000 0.000 1.566) 1.566 1.723 ( 0.000 0.000 1.288) 1.288 1.782 ( 0.000 0.000 0.163) 0.163 1.824 ( 0.000 0.000 8.891) 8.891 1.884 ( 0.000 0.000 0.768) 0.768 1.983 ( 0.000 0.000 1.188) 1.188 2.032 ( 0.000 0.000 2.607) 2.607 2.033 ( 0.000 0.000 4.057) 4.057 2.065 ( 0.000 0.000 4.613) 4.613 2.180 ( 0.000 0.000 0.915) 0.915 2.268 ( 0.000 0.000 -0.039) 0.039 2.284 ( 0.000 0.000 -2.962) 2.962 2.293 ( 0.000 0.000 -1.219) 1.219 2.411 ( 0.000 0.000 -1.217) 1.217 2.412 ( 0.000 0.000 -1.754) 1.754 2.534 ( 0.000 0.000 -3.559) 3.559 2.562 ( 0.000 0.000 -1.417) 1.417 2.597 ( 0.000 0.000 -7.951) 7.951 2.735 ( 0.000 0.000 -9.883) 9.883 2.834 ( 0.000 0.000 11.590) 11.590 2.850 ( 0.000 0.000 9.311) 9.311 3.420 ( 0.000 0.000 -16.879) 16.879 3.491 ( 0.000 0.000 -15.385) 15.385 3.535 ( 0.000 0.000 2.939) 2.939 3.543 ( 0.000 0.000 3.053) 3.053 3.548 ( 0.000 0.000 4.752) 4.752 3.559 ( 0.000 0.000 5.725) 5.725 3.644 ( 0.000 0.000 -1.106) 1.106 3.663 ( 0.000 0.000 -1.253) 1.253 3.681 ( 0.000 0.000 -0.168) 0.168 3.686 ( 0.000 0.000 -1.094) 1.094 3.698 ( 0.000 0.000 -3.901) 3.901 3.718 ( 0.000 0.000 0.995) 0.995 3.730 ( 0.000 0.000 0.748) 0.748 3.763 ( 0.000 0.000 -0.011) 0.011 3.765 ( 0.000 0.000 -1.650) 1.650 3.787 ( 0.000 0.000 1.253) 1.253 3.808 ( 0.000 0.000 -1.289) 1.289 3.819 ( 0.000 0.000 -0.400) 0.400 3.864 ( 0.000 0.000 -1.192) 1.192 3.872 ( 0.000 0.000 -1.304) 1.304 4.027 ( 0.000 0.000 -4.264) 4.264 4.032 ( 0.000 0.000 -5.302) 5.302 4.120 ( 0.000 0.000 2.573) 2.573 4.202 ( 0.000 0.000 0.601) 0.601 4.207 ( 0.000 0.000 -0.825) 0.825 4.245 ( 0.000 0.000 0.208) 0.208 4.391 ( 0.000 0.000 -0.175) 0.175 4.412 ( 0.000 0.000 -1.171) 1.171 4.444 ( 0.000 0.000 2.379) 2.379 4.482 ( 0.000 0.000 -0.424) 0.424 4.495 ( 0.000 0.000 2.501) 2.501 4.516 ( 0.000 0.000 0.486) 0.486 4.518 ( 0.000 0.000 -0.090) 0.090 4.539 ( 0.000 0.000 -0.551) 0.551 4.741 ( 0.000 0.000 6.968) 6.968 4.782 ( 0.000 0.000 4.184) 4.184 4.959 ( 0.000 0.000 -3.612) 3.612 5.011 ( 0.000 0.000 -5.958) 5.958 5.098 ( 0.000 0.000 1.708) 1.708 5.107 ( 0.000 0.000 0.908) 0.908 5.145 ( 0.000 0.000 -1.422) 1.422 5.186 ( 0.000 0.000 -2.027) 2.027 5.295 ( 0.000 0.000 0.457) 0.457 5.297 ( 0.000 0.000 0.890) 0.890 5.319 ( 0.000 0.000 1.302) 1.302 5.335 ( 0.000 0.000 -0.918) 0.918 5.368 ( 0.000 0.000 -1.628) 1.628 5.384 ( 0.000 0.000 -1.466) 1.466 5.425 ( 0.000 0.000 3.117) 3.117 5.470 ( 0.000 0.000 0.505) 0.505 6.098 ( 0.000 0.000 2.463) 2.463 6.171 ( 0.000 0.000 2.669) 2.669 6.196 ( 0.000 0.000 -1.816) 1.816 6.274 ( 0.000 0.000 -1.771) 1.771 7.236 ( 0.000 0.000 0.061) 0.061 7.246 ( 0.000 0.000 -0.338) 0.338 7.313 ( 0.000 0.000 0.048) 0.048 7.332 ( 0.000 0.000 -1.092) 1.092 7.464 ( 0.000 0.000 2.414) 2.414 7.555 ( 0.000 0.000 -1.799) 1.799 7.580 ( 0.000 0.000 0.842) 0.842 7.614 ( 0.000 0.000 -0.639) 0.639 8.971 ( 0.000 0.000 1.243) 1.243 8.985 ( 0.000 0.000 2.225) 2.225 9.051 ( 0.000 0.000 -2.442) 2.442 9.120 ( 0.000 0.000 -4.018) 4.018 9.598 ( 0.000 0.000 1.583) 1.583 9.620 ( 0.000 0.000 1.328) 1.328 9.623 ( 0.000 0.000 0.453) 0.453 9.638 ( 0.000 0.000 -0.276) 0.276 9.677 ( 0.000 0.000 0.112) 0.112 9.677 ( 0.000 0.000 0.040) 0.040 9.693 ( 0.000 0.000 -0.490) 0.490 9.708 ( 0.000 0.000 -0.808) 0.808 10.051 ( 0.000 0.000 3.084) 3.084 10.063 ( 0.000 0.000 3.582) 3.582 10.194 ( 0.000 0.000 -3.146) 3.146 10.221 ( 0.000 0.000 -3.400) 3.400 10.726 ( 0.000 0.000 7.114) 7.114 10.737 ( 0.000 0.000 7.472) 7.472 10.749 ( 0.000 0.000 0.991) 0.991 10.793 ( 0.000 0.000 0.854) 0.854 10.808 ( 0.000 0.000 -0.370) 0.370 10.838 ( 0.000 0.000 -1.054) 1.054 10.968 ( 0.000 0.000 1.193) 1.193 11.013 ( 0.000 0.000 -0.999) 0.999 11.102 ( 0.000 0.000 1.362) 1.362 11.112 ( 0.000 0.000 -8.799) 8.799 11.115 ( 0.000 0.000 -7.818) 7.818 11.168 ( 0.000 0.000 -2.680) 2.680 11.831 ( 0.000 0.000 2.732) 2.732 11.846 ( 0.000 0.000 1.843) 1.843 11.866 ( 0.000 0.000 3.434) 3.434 11.886 ( 0.000 0.000 0.889) 0.889 11.925 ( 0.000 0.000 -1.370) 1.370 11.941 ( 0.000 0.000 -2.477) 2.477 11.948 ( 0.000 0.000 -2.154) 2.154 11.991 ( 0.000 0.000 -2.125) 2.125 12.074 ( 0.000 0.000 4.003) 4.003 12.081 ( 0.000 0.000 3.971) 3.971 12.203 ( 0.000 0.000 -2.531) 2.531 12.206 ( 0.000 0.000 -2.646) 2.646 12.286 ( 0.000 0.000 1.839) 1.839 12.291 ( 0.000 0.000 1.336) 1.336 12.304 ( 0.000 0.000 3.741) 3.741 12.310 ( 0.000 0.000 3.572) 3.572 12.379 ( 0.000 0.000 -2.298) 2.298 12.391 ( 0.000 0.000 -2.521) 2.521 12.474 ( 0.000 0.000 -4.485) 4.485 12.481 ( 0.000 0.000 -5.064) 5.064 12.647 ( 0.000 0.000 4.833) 4.833 12.676 ( 0.000 0.000 1.213) 1.213 12.682 ( 0.000 0.000 4.489) 4.489 12.694 ( 0.000 0.000 0.856) 0.856 12.761 ( 0.000 0.000 -0.170) 0.170 12.770 ( 0.000 0.000 -0.974) 0.974 12.851 ( 0.000 0.000 -2.821) 2.821 12.872 ( 0.000 0.000 -2.746) 2.746 13.144 ( 0.000 0.000 1.092) 1.092 13.149 ( 0.000 0.000 1.024) 1.024 13.161 ( 0.000 0.000 0.998) 0.998 13.179 ( 0.000 0.000 0.374) 0.374 13.199 ( 0.000 0.000 -1.319) 1.319 13.207 ( 0.000 0.000 -1.013) 1.013 13.208 ( 0.000 0.000 -1.145) 1.145 13.218 ( 0.000 0.000 -1.054) 1.054 13.428 ( 0.000 0.000 2.874) 2.874 13.431 ( 0.000 0.000 3.580) 3.580 13.544 ( 0.000 0.000 -2.270) 2.270 13.568 ( 0.000 0.000 -2.584) 2.584 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 3.746 0.000 15.462) 15.909 0.361 ( 9.704 0.000 4.553) 10.719 0.673 ( -6.181 0.000 -8.728) 10.695 0.735 ( 2.988 0.000 19.238) 19.468 0.831 ( -1.245 0.000 4.637) 4.801 0.853 ( 4.153 0.000 10.545) 11.333 0.907 ( 0.680 0.000 -1.262) 1.433 0.908 ( -6.890 0.000 -1.361) 7.023 0.942 ( -2.850 0.000 0.294) 2.865 0.985 ( 3.459 0.000 -1.220) 3.668 1.069 ( -4.686 0.000 2.564) 5.342 1.108 ( 0.549 0.000 0.806) 0.975 1.152 ( -1.630 0.000 -1.173) 2.008 1.220 ( 0.686 0.000 -0.285) 0.743 1.230 ( -3.115 0.000 -6.175) 6.916 1.307 ( 0.272 0.000 14.432) 14.434 1.342 ( 2.886 0.000 -0.307) 2.903 1.357 ( 1.963 0.000 0.827) 2.130 1.416 ( 1.447 0.000 1.306) 1.949 1.451 ( 4.690 0.000 0.896) 4.775 1.484 ( 0.362 0.000 3.602) 3.620 1.495 ( 0.310 0.000 1.795) 1.822 1.554 ( 1.065 0.000 -1.069) 1.509 1.555 ( 1.663 0.000 -1.128) 2.009 1.618 ( -0.797 0.000 -2.258) 2.394 1.668 ( -1.061 0.000 5.141) 5.250 1.681 ( 1.394 0.000 0.793) 1.604 1.697 ( 2.153 0.000 -0.731) 2.273 1.699 ( 1.443 0.000 0.526) 1.536 1.718 ( 1.765 0.000 1.077) 2.068 1.741 ( 2.085 0.000 -0.404) 2.123 1.787 ( 0.601 0.000 0.228) 0.643 1.836 ( 1.351 0.000 7.129) 7.256 1.855 ( -3.116 0.000 1.195) 3.337 1.954 ( -2.999 0.000 1.537) 3.370 2.009 ( -2.030 0.000 4.601) 5.029 2.036 ( -0.193 0.000 0.471) 0.509 2.068 ( 0.105 0.000 4.790) 4.792 2.182 ( 0.109 0.000 0.746) 0.754 2.264 ( -1.531 0.000 -1.927) 2.461 2.267 ( -0.202 0.000 -0.239) 0.313 2.294 ( -0.385 0.000 -2.197) 2.231 2.385 ( -1.712 0.000 -1.797) 2.482 2.410 ( -0.560 0.000 -3.332) 3.379 2.514 ( -2.089 0.000 -2.180) 3.020 2.544 ( -2.511 0.000 -1.351) 2.851 2.613 ( 1.388 0.000 -6.925) 7.063 2.747 ( 1.045 0.000 -9.545) 9.602 2.819 ( -0.603 0.000 11.188) 11.204 2.856 ( 0.158 0.000 10.114) 10.116 3.416 ( -0.373 0.000 -17.225) 17.229 3.499 ( 0.693 0.000 -14.671) 14.688 3.526 ( -0.899 0.000 3.184) 3.308 3.534 ( -0.885 0.000 2.927) 3.058 3.547 ( -0.192 0.000 4.642) 4.646 3.560 ( 0.037 0.000 5.606) 5.606 3.638 ( -0.514 0.000 -1.408) 1.499 3.667 ( 0.364 0.000 -1.264) 1.316 3.679 ( -0.599 0.000 -0.944) 1.118 3.684 ( 0.177 0.000 -0.218) 0.281 3.699 ( 0.062 0.000 -4.088) 4.089 3.713 ( -0.509 0.000 1.343) 1.436 3.729 ( -0.067 0.000 0.718) 0.721 3.762 ( -0.149 0.000 -0.190) 0.242 3.767 ( 0.125 0.000 -1.479) 1.484 3.787 ( 0.074 0.000 1.227) 1.229 3.813 ( -0.531 0.000 -0.762) 0.929 3.815 ( 0.354 0.000 -1.614) 1.652 3.876 ( 1.129 0.000 -1.234) 1.672 3.883 ( 1.074 0.000 -0.979) 1.453 4.031 ( 0.147 0.000 -4.853) 4.855 4.034 ( 0.264 0.000 -4.943) 4.950 4.126 ( 0.637 0.000 2.586) 2.663 4.202 ( -0.076 0.000 0.470) 0.476 4.209 ( 0.288 0.000 -0.734) 0.788 4.246 ( 0.055 0.000 0.090) 0.106 4.394 ( 0.360 0.000 -0.073) 0.367 4.418 ( 0.595 0.000 -1.198) 1.338 4.443 ( -0.051 0.000 2.329) 2.329 4.484 ( 0.003 0.000 -0.659) 0.659 4.495 ( 0.031 0.000 2.437) 2.437 4.514 ( -0.191 0.000 0.632) 0.660 4.517 ( -0.128 0.000 -0.032) 0.132 4.545 ( 0.334 0.000 -0.990) 1.045 4.746 ( 0.498 0.000 6.587) 6.606 4.790 ( 0.816 0.000 4.108) 4.189 4.964 ( 0.470 0.000 -3.685) 3.714 5.013 ( -0.122 0.000 -5.929) 5.930 5.100 ( 0.240 0.000 1.752) 1.768 5.113 ( 0.524 0.000 1.119) 1.236 5.169 ( 1.430 0.000 -3.044) 3.363 5.189 ( 0.359 0.000 -2.044) 2.075 5.286 ( -0.713 0.000 0.602) 0.933 5.304 ( 0.475 0.000 1.028) 1.132 5.325 ( 0.712 0.000 1.140) 1.344 5.338 ( 0.299 0.000 -0.605) 0.675 5.364 ( -0.511 0.000 -2.151) 2.210 5.397 ( 1.206 0.000 -1.703) 2.086 5.422 ( -0.262 0.000 2.776) 2.788 5.461 ( -0.913 0.000 0.731) 1.170 6.097 ( -0.132 0.000 2.618) 2.621 6.165 ( -0.551 0.000 2.888) 2.940 6.199 ( 0.290 0.000 -1.845) 1.868 6.274 ( -0.006 0.000 -1.805) 1.805 7.245 ( 0.921 0.000 -0.107) 0.927 7.248 ( 0.224 0.000 -0.111) 0.250 7.311 ( -0.173 0.000 0.092) 0.196 7.332 ( -0.008 0.000 -1.106) 1.106 7.464 ( 0.008 0.000 2.337) 2.337 7.552 ( -0.224 0.000 -1.766) 1.780 7.575 ( -0.547 0.000 0.989) 1.130 7.614 ( -0.013 0.000 -0.731) 0.731 8.973 ( 0.241 0.000 1.323) 1.345 8.986 ( 0.090 0.000 2.140) 2.142 9.054 ( 0.287 0.000 -2.458) 2.474 9.121 ( 0.038 0.000 -4.030) 4.031 9.591 ( -0.405 0.000 2.115) 2.154 9.621 ( 0.079 0.000 1.327) 1.329 9.624 ( 0.096 0.000 0.456) 0.466 9.639 ( 0.027 0.000 -0.319) 0.320 9.675 ( -0.161 0.000 0.116) 0.199 9.682 ( 0.286 0.000 -0.172) 0.334 9.693 ( -0.011 0.000 -0.513) 0.513 9.709 ( 0.033 0.000 -0.743) 0.744 10.047 ( -0.151 0.000 3.305) 3.308 10.064 ( 0.042 0.000 3.875) 3.875 10.191 ( -0.065 0.000 -3.110) 3.111 10.238 ( 1.528 0.000 -3.785) 4.082 10.723 ( -0.283 0.000 7.006) 7.012 10.729 ( -0.572 0.000 7.728) 7.749 10.752 ( 0.263 0.000 0.957) 0.993 10.791 ( -0.195 0.000 0.875) 0.896 10.806 ( -0.194 0.000 -0.507) 0.543 10.841 ( 0.274 0.000 -0.990) 1.027 10.973 ( 0.533 0.000 1.211) 1.324 11.018 ( 0.607 0.000 -1.013) 1.181 11.097 ( -0.495 0.000 1.364) 1.451 11.101 ( -1.062 0.000 -8.617) 8.682 11.104 ( -1.082 0.000 -8.110) 8.182 11.160 ( -0.726 0.000 -2.117) 2.238 11.828 ( -0.264 0.000 2.685) 2.698 11.847 ( 0.119 0.000 1.870) 1.874 11.866 ( -0.022 0.000 3.401) 3.401 11.868 ( -1.010 0.000 2.145) 2.371 11.923 ( -0.172 0.000 -1.428) 1.438 11.942 ( 0.167 0.000 -2.514) 2.520 11.949 ( 0.026 0.000 -2.331) 2.331 11.991 ( -0.063 0.000 -2.293) 2.294 12.077 ( 0.357 0.000 3.876) 3.892 12.085 ( 0.424 0.000 4.061) 4.083 12.205 ( 0.184 0.000 -2.506) 2.513 12.208 ( 0.193 0.000 -2.471) 2.478 12.286 ( 0.031 0.000 1.901) 1.901 12.291 ( 0.064 0.000 1.374) 1.375 12.303 ( -0.122 0.000 3.582) 3.584 12.311 ( 0.050 0.000 3.612) 3.612 12.382 ( 0.021 0.000 -2.654) 2.654 12.400 ( 0.608 0.000 -2.820) 2.885 12.471 ( -0.208 0.000 -4.520) 4.525 12.480 ( -0.127 0.000 -4.909) 4.911 12.647 ( -0.025 0.000 4.721) 4.721 12.674 ( -0.257 0.000 1.297) 1.322 12.675 ( -0.686 0.000 4.537) 4.589 12.683 ( -0.401 0.000 1.555) 1.606 12.763 ( 0.210 0.000 -0.426) 0.475 12.772 ( 0.211 0.000 -0.929) 0.953 12.854 ( -0.115 0.000 -3.141) 3.143 12.869 ( -0.278 0.000 -2.819) 2.833 13.145 ( 0.065 0.000 0.998) 1.000 13.150 ( 0.057 0.000 1.044) 1.046 13.160 ( -0.127 0.000 1.020) 1.028 13.180 ( 0.200 0.000 0.612) 0.644 13.195 ( -0.384 0.000 -1.179) 1.240 13.206 ( -0.074 0.000 -1.149) 1.152 13.208 ( 0.165 0.000 -1.064) 1.077 13.226 ( 0.621 0.000 -1.178) 1.331 13.426 ( -0.178 0.000 3.034) 3.039 13.433 ( 0.090 0.000 3.562) 3.563 13.547 ( 0.114 0.000 -2.561) 2.563 13.570 ( 0.197 0.000 -2.601) 2.608 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 3.995 0.000 11.418) 12.097 0.531 ( 7.655 0.000 -3.533) 8.431 0.545 ( -7.317 0.000 -6.840) 10.016 0.752 ( -5.266 0.000 -0.005) 5.266 0.791 ( 2.383 0.000 6.143) 6.589 0.822 ( -1.730 0.000 6.757) 6.975 0.900 ( -0.373 0.000 5.285) 5.298 0.909 ( -0.597 0.000 3.074) 3.131 0.940 ( 2.969 0.000 9.396) 9.854 0.998 ( -3.709 0.000 5.350) 6.510 1.025 ( 1.628 0.000 3.452) 3.816 1.120 ( -1.277 0.000 -6.106) 6.238 1.170 ( 4.134 0.000 5.163) 6.614 1.189 ( -0.572 0.000 -2.753) 2.811 1.218 ( -0.567 0.000 2.645) 2.705 1.297 ( -1.070 0.000 3.336) 3.504 1.386 ( 2.032 0.000 -2.703) 3.381 1.410 ( 2.968 0.000 0.748) 3.060 1.423 ( -0.666 0.000 -1.618) 1.750 1.495 ( 1.018 0.000 -1.522) 1.831 1.514 ( 2.624 0.000 5.343) 5.953 1.537 ( 3.528 0.000 1.240) 3.739 1.566 ( 0.329 0.000 1.750) 1.780 1.581 ( 0.865 0.000 -2.207) 2.371 1.613 ( -0.044 0.000 0.806) 0.807 1.647 ( -1.376 0.000 4.054) 4.281 1.709 ( 1.341 0.000 0.454) 1.416 1.728 ( -0.700 0.000 0.320) 0.770 1.732 ( 2.203 0.000 1.724) 2.797 1.760 ( 2.470 0.000 0.087) 2.471 1.785 ( -2.479 0.000 1.183) 2.747 1.795 ( 3.039 0.000 1.061) 3.219 1.805 ( 0.965 0.000 1.518) 1.799 1.866 ( 1.249 0.000 1.369) 1.853 1.885 ( -3.979 0.000 2.017) 4.461 1.967 ( -1.507 0.000 4.069) 4.339 2.028 ( -0.601 0.000 -0.075) 0.605 2.068 ( -0.086 0.000 3.336) 3.337 2.179 ( -0.472 0.000 1.788) 1.849 2.240 ( -0.925 0.000 -1.666) 1.905 2.256 ( -1.075 0.000 -0.692) 1.278 2.281 ( -0.770 0.000 -2.810) 2.913 2.362 ( -0.725 0.000 -3.087) 3.170 2.399 ( -0.576 0.000 -4.497) 4.533 2.468 ( -2.610 0.000 1.495) 3.008 2.482 ( -3.323 0.000 1.156) 3.518 2.638 ( 1.140 0.000 -6.022) 6.129 2.761 ( 0.347 0.000 -9.110) 9.117 2.819 ( 0.459 0.000 10.002) 10.012 2.856 ( -0.155 0.000 10.718) 10.719 3.411 ( -0.151 0.000 -17.634) 17.634 3.508 ( -0.814 0.000 3.532) 3.625 3.511 ( 0.514 0.000 -13.335) 13.345 3.516 ( -0.864 0.000 2.777) 2.908 3.542 ( -0.221 0.000 4.649) 4.654 3.561 ( 0.064 0.000 5.025) 5.025 3.629 ( -0.392 0.000 -1.785) 1.828 3.666 ( -0.670 0.000 -0.893) 1.117 3.673 ( 0.227 0.000 -1.756) 1.771 3.688 ( 0.241 0.000 -0.193) 0.309 3.699 ( -0.059 0.000 -4.272) 4.272 3.703 ( -0.485 0.000 2.179) 2.233 3.728 ( -0.097 0.000 0.909) 0.914 3.759 ( -0.115 0.000 -0.155) 0.194 3.768 ( 0.045 0.000 -1.242) 1.243 3.789 ( 0.064 0.000 1.045) 1.047 3.802 ( -0.653 0.000 -0.821) 1.049 3.817 ( -0.019 0.000 -1.487) 1.487 3.899 ( 1.148 0.000 -1.623) 1.988 3.904 ( 1.077 0.000 -0.968) 1.449 4.033 ( 0.054 0.000 -4.823) 4.824 4.038 ( 0.117 0.000 -4.776) 4.777 4.139 ( 0.653 0.000 2.730) 2.807 4.199 ( -0.143 0.000 0.139) 0.199 4.216 ( 0.342 0.000 -0.502) 0.607 4.246 ( -0.001 0.000 -0.208) 0.208 4.402 ( 0.402 0.000 0.246) 0.472 4.431 ( 0.722 0.000 -1.268) 1.459 4.442 ( -0.086 0.000 2.151) 2.153 4.480 ( -0.334 0.000 -0.607) 0.693 4.497 ( 0.143 0.000 2.195) 2.200 4.509 ( -0.403 0.000 1.063) 1.137 4.515 ( -0.069 0.000 0.048) 0.084 4.549 ( 0.116 0.000 -0.932) 0.939 4.757 ( 0.633 0.000 5.943) 5.977 4.806 ( 0.714 0.000 3.736) 3.803 4.974 ( 0.575 0.000 -3.827) 3.870 5.006 ( -0.536 0.000 -5.486) 5.512 5.105 ( 0.270 0.000 1.972) 1.991 5.124 ( 0.596 0.000 1.408) 1.529 5.186 ( 0.649 0.000 -2.059) 2.159 5.196 ( 0.258 0.000 -2.159) 2.174 5.272 ( -0.756 0.000 0.494) 0.903 5.312 ( 0.301 0.000 1.767) 1.793 5.342 ( 1.012 0.000 0.743) 1.256 5.344 ( 0.323 0.000 -0.376) 0.496 5.353 ( -0.560 0.000 -2.539) 2.600 5.416 ( -0.404 0.000 2.041) 2.081 5.418 ( 0.895 0.000 -2.093) 2.276 5.443 ( -0.838 0.000 1.015) 1.316 6.095 ( -0.061 0.000 2.887) 2.888 6.153 ( -0.641 0.000 3.365) 3.425 6.205 ( 0.314 0.000 -1.954) 1.979 6.274 ( -0.024 0.000 -1.886) 1.886 7.253 ( 0.312 0.000 0.115) 0.333 7.265 ( 1.000 0.000 -0.472) 1.106 7.307 ( -0.200 0.000 0.182) 0.270 7.332 ( -0.075 0.000 -1.099) 1.101 7.464 ( 0.021 0.000 2.147) 2.147 7.548 ( -0.225 0.000 -1.701) 1.716 7.563 ( -0.577 0.000 1.324) 1.444 7.613 ( -0.020 0.000 -0.897) 0.898 8.979 ( 0.364 0.000 1.510) 1.553 8.987 ( 0.009 0.000 1.953) 1.953 9.060 ( 0.330 0.000 -2.479) 2.501 9.121 ( 0.034 0.000 -3.999) 3.999 9.587 ( -0.108 0.000 2.109) 2.112 9.622 ( 0.080 0.000 1.350) 1.353 9.626 ( 0.078 0.000 0.479) 0.485 9.639 ( 0.015 0.000 -0.416) 0.417 9.672 ( -0.129 0.000 0.160) 0.206 9.686 ( 0.148 0.000 -0.145) 0.207 9.692 ( -0.029 0.000 -0.593) 0.594 9.709 ( 0.006 0.000 -0.653) 0.653 10.047 ( 0.051 0.000 3.224) 3.224 10.064 ( 0.023 0.000 4.377) 4.377 10.194 ( 0.227 0.000 -3.208) 3.216 10.267 ( 1.350 0.000 -4.428) 4.630 10.717 ( -0.290 0.000 6.712) 6.718 10.721 ( -0.320 0.000 7.342) 7.349 10.758 ( 0.340 0.000 0.872) 0.935 10.787 ( -0.281 0.000 0.923) 0.964 10.803 ( -0.132 0.000 -0.690) 0.702 10.846 ( 0.220 0.000 -0.906) 0.933 10.985 ( 0.658 0.000 1.230) 1.395 11.032 ( 0.701 0.000 -1.079) 1.287 11.079 ( -1.082 0.000 -8.265) 8.336 11.081 ( -1.206 0.000 -8.167) 8.255 11.086 ( -0.622 0.000 1.360) 1.495 11.145 ( -0.770 0.000 -1.405) 1.602 11.823 ( -0.252 0.000 2.595) 2.607 11.849 ( 0.104 0.000 1.996) 1.999 11.858 ( -0.207 0.000 1.813) 1.825 11.865 ( -0.035 0.000 3.344) 3.344 11.920 ( -0.142 0.000 -1.457) 1.464 11.946 ( 0.186 0.000 -2.551) 2.558 11.949 ( 0.047 0.000 -2.652) 2.652 11.989 ( -0.142 0.000 -2.328) 2.332 12.085 ( 0.371 0.000 3.639) 3.658 12.093 ( 0.404 0.000 4.213) 4.232 12.208 ( 0.124 0.000 -2.476) 2.479 12.213 ( 0.261 0.000 -2.211) 2.226 12.287 ( 0.019 0.000 2.035) 2.035 12.293 ( 0.064 0.000 1.434) 1.435 12.301 ( -0.044 0.000 3.388) 3.388 12.311 ( 0.026 0.000 3.543) 3.543 12.380 ( -0.092 0.000 -2.401) 2.402 12.407 ( 0.181 0.000 -2.785) 2.791 12.468 ( -0.065 0.000 -4.504) 4.505 12.476 ( -0.349 0.000 -4.670) 4.683 12.647 ( 0.070 0.000 4.536) 4.537 12.661 ( -0.725 0.000 4.592) 4.649 12.671 ( -0.097 0.000 1.322) 1.326 12.682 ( 0.033 0.000 1.379) 1.380 12.768 ( 0.331 0.000 -0.900) 0.959 12.776 ( 0.105 0.000 -0.909) 0.915 12.847 ( -0.418 0.000 -2.936) 2.966 12.863 ( -0.295 0.000 -2.913) 2.928 13.146 ( 0.053 0.000 0.784) 0.786 13.151 ( 0.071 0.000 1.101) 1.103 13.158 ( -0.114 0.000 1.034) 1.040 13.185 ( 0.235 0.000 0.363) 0.433 13.189 ( -0.270 0.000 -0.859) 0.900 13.206 ( 0.043 0.000 -1.240) 1.241 13.211 ( 0.113 0.000 -0.875) 0.882 13.237 ( 0.501 0.000 -1.348) 1.438 13.423 ( -0.124 0.000 3.150) 3.152 13.434 ( 0.051 0.000 3.733) 3.733 13.547 ( -0.034 0.000 -2.492) 2.492 13.574 ( 0.172 0.000 -2.620) 2.625 ======================= Grid point 38 (16/36) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -0.000 0.000 8.756) 8.756 0.455 ( 0.000 0.000 -4.531) 4.531 0.609 ( 0.000 0.000 -8.330) 8.330 0.702 ( 0.000 0.000 1.390) 1.390 0.806 ( 0.000 0.000 7.855) 7.855 0.814 ( 0.000 0.000 4.534) 4.534 0.907 ( 0.000 0.000 4.958) 4.958 0.930 ( 0.000 0.000 10.426) 10.426 0.930 ( -0.000 0.000 2.694) 2.694 0.950 ( 0.000 0.000 4.278) 4.278 1.045 ( 0.000 0.000 3.868) 3.868 1.117 ( 0.000 0.000 -7.405) 7.405 1.194 ( -0.000 0.000 12.327) 12.327 1.204 ( 0.000 0.000 3.267) 3.267 1.211 ( 0.000 0.000 3.536) 3.536 1.288 ( 0.000 0.000 -6.403) 6.403 1.408 ( -0.000 0.000 -0.575) 0.575 1.413 ( 0.000 0.000 -2.748) 2.748 1.435 ( 0.000 0.000 -5.277) 5.277 1.540 ( 0.000 0.000 1.016) 1.016 1.551 ( 0.000 0.000 5.899) 5.899 1.556 ( -0.000 0.000 1.913) 1.913 1.565 ( 0.000 0.000 1.975) 1.975 1.583 ( 0.000 0.000 -2.222) 2.222 1.613 ( 0.000 0.000 2.832) 2.832 1.626 ( 0.000 0.000 3.152) 3.152 1.689 ( 0.000 0.000 -0.813) 0.813 1.725 ( 0.000 0.000 0.414) 0.414 1.765 ( 0.000 0.000 1.260) 1.260 1.779 ( 0.000 0.000 2.164) 2.164 1.786 ( 0.000 0.000 -0.278) 0.278 1.819 ( 0.000 0.000 0.694) 0.694 1.838 ( 0.000 0.000 2.624) 2.624 1.840 ( 0.000 0.000 1.375) 1.375 1.843 ( -0.000 0.000 -0.129) 0.129 1.980 ( 0.000 0.000 3.954) 3.954 2.015 ( 0.000 0.000 -2.249) 2.249 2.066 ( 0.000 0.000 0.984) 0.984 2.171 ( 0.000 0.000 4.375) 4.375 2.231 ( 0.000 0.000 -1.554) 1.554 2.239 ( 0.000 0.000 -0.424) 0.424 2.273 ( 0.000 0.000 -3.293) 3.293 2.356 ( 0.000 0.000 -3.539) 3.539 2.393 ( 0.000 0.000 -4.724) 4.724 2.438 ( 0.000 0.000 3.991) 3.991 2.451 ( 0.000 0.000 2.165) 2.165 2.649 ( 0.000 0.000 -5.847) 5.847 2.763 ( 0.000 0.000 -8.952) 8.952 2.826 ( 0.000 0.000 9.089) 9.089 2.853 ( 0.000 0.000 11.287) 11.287 3.410 ( 0.000 0.000 -17.769) 17.769 3.500 ( 0.000 0.000 3.682) 3.682 3.508 ( 0.000 0.000 2.743) 2.743 3.516 ( 0.000 0.000 -12.726) 12.726 3.540 ( 0.000 0.000 4.858) 4.858 3.561 ( 0.000 0.000 4.560) 4.560 3.625 ( 0.000 0.000 -1.956) 1.956 3.659 ( 0.000 0.000 -0.881) 0.881 3.675 ( 0.000 0.000 -2.229) 2.229 3.691 ( 0.000 0.000 -0.201) 0.201 3.698 ( 0.000 0.000 -4.180) 4.180 3.698 ( 0.000 0.000 2.548) 2.548 3.727 ( 0.000 0.000 1.087) 1.087 3.758 ( 0.000 0.000 -0.057) 0.057 3.769 ( 0.000 0.000 -1.150) 1.150 3.790 ( 0.000 0.000 1.050) 1.050 3.794 ( 0.000 0.000 -0.784) 0.784 3.817 ( 0.000 0.000 -1.436) 1.436 3.910 ( 0.000 0.000 -1.952) 1.952 3.915 ( 0.000 0.000 -1.098) 1.098 4.034 ( 0.000 0.000 -4.758) 4.758 4.039 ( 0.000 0.000 -4.767) 4.767 4.146 ( 0.000 0.000 2.898) 2.898 4.198 ( 0.000 0.000 -0.099) 0.099 4.219 ( 0.000 0.000 -0.341) 0.341 4.246 ( 0.000 0.000 -0.410) 0.410 4.406 ( 0.000 0.000 0.481) 0.481 4.439 ( 0.000 0.000 -1.358) 1.358 4.441 ( 0.000 0.000 2.007) 2.007 4.476 ( 0.000 0.000 -0.471) 0.471 4.501 ( -0.000 0.000 2.289) 2.289 4.502 ( 0.000 0.000 1.077) 1.077 4.514 ( 0.000 0.000 0.065) 0.065 4.550 ( 0.000 0.000 -0.888) 0.888 4.764 ( 0.000 0.000 5.645) 5.645 4.813 ( 0.000 0.000 3.492) 3.492 4.981 ( 0.000 0.000 -3.823) 3.823 4.999 ( 0.000 0.000 -5.387) 5.387 5.108 ( 0.000 0.000 2.115) 2.115 5.130 ( 0.000 0.000 1.529) 1.529 5.194 ( -0.000 0.000 -1.394) 1.394 5.196 ( 0.000 0.000 -2.198) 2.198 5.264 ( 0.000 0.000 0.399) 0.399 5.314 ( 0.000 0.000 2.121) 2.121 5.345 ( 0.000 0.000 -3.388) 3.388 5.350 ( 0.000 0.000 0.478) 0.478 5.354 ( 0.000 0.000 0.604) 0.604 5.411 ( 0.000 0.000 1.632) 1.632 5.427 ( 0.000 0.000 -2.262) 2.262 5.435 ( 0.000 0.000 1.022) 1.022 6.095 ( 0.000 0.000 2.987) 2.987 6.146 ( 0.000 0.000 3.638) 3.638 6.208 ( 0.000 0.000 -2.009) 2.009 6.274 ( 0.000 0.000 -1.935) 1.935 7.257 ( 0.000 0.000 0.220) 0.220 7.275 ( 0.000 0.000 -0.687) 0.687 7.305 ( 0.000 0.000 0.226) 0.226 7.330 ( 0.000 0.000 -1.061) 1.061 7.465 ( 0.000 0.000 2.028) 2.028 7.546 ( 0.000 0.000 -1.676) 1.676 7.557 ( 0.000 0.000 1.518) 1.518 7.613 ( 0.000 0.000 -0.973) 0.973 8.985 ( -0.031 0.000 1.191) 1.192 8.985 ( 0.031 0.000 2.273) 2.273 9.063 ( 0.000 0.000 -2.474) 2.474 9.122 ( 0.000 0.000 -3.983) 3.983 9.586 ( 0.000 0.000 2.072) 2.072 9.623 ( 0.000 0.000 1.359) 1.359 9.626 ( 0.000 0.000 0.499) 0.499 9.639 ( 0.000 0.000 -0.472) 0.472 9.671 ( 0.000 0.000 0.193) 0.193 9.687 ( 0.000 0.000 -0.107) 0.107 9.692 ( -0.000 0.000 -0.654) 0.654 9.709 ( 0.000 0.000 -0.621) 0.621 10.047 ( 0.000 0.000 3.181) 3.181 10.064 ( 0.000 0.000 4.626) 4.626 10.196 ( 0.000 0.000 -3.284) 3.284 10.281 ( 0.000 0.000 -4.748) 4.748 10.714 ( 0.000 0.000 6.526) 6.526 10.718 ( 0.000 0.000 7.132) 7.132 10.762 ( 0.000 0.000 0.807) 0.807 10.783 ( 0.000 0.000 0.960) 0.960 10.802 ( 0.000 0.000 -0.748) 0.748 10.848 ( 0.000 0.000 -0.875) 0.875 10.992 ( 0.000 0.000 1.246) 1.246 11.039 ( 0.000 0.000 -1.267) 1.267 11.068 ( 0.000 0.000 -8.177) 8.177 11.069 ( 0.000 0.000 -7.773) 7.773 11.079 ( 0.000 0.000 1.349) 1.349 11.137 ( 0.000 0.000 -1.191) 1.191 11.820 ( 0.000 0.000 2.553) 2.553 11.850 ( 0.000 0.000 2.105) 2.105 11.857 ( 0.000 0.000 1.548) 1.548 11.865 ( 0.000 0.000 3.320) 3.320 11.919 ( 0.000 0.000 -1.447) 1.447 11.948 ( 0.000 0.000 -2.506) 2.506 11.950 ( 0.000 0.000 -2.845) 2.845 11.987 ( 0.000 0.000 -2.332) 2.332 12.088 ( 0.000 0.000 3.516) 3.516 12.097 ( 0.000 0.000 4.291) 4.291 12.209 ( 0.000 0.000 -2.407) 2.407 12.215 ( 0.000 0.000 -2.134) 2.134 12.287 ( 0.000 0.000 2.106) 2.106 12.293 ( 0.000 0.000 1.463) 1.463 12.301 ( 0.000 0.000 3.314) 3.314 12.312 ( 0.000 0.000 3.489) 3.489 12.379 ( 0.000 0.000 -2.282) 2.282 12.408 ( 0.000 0.000 -2.750) 2.750 12.470 ( 0.000 0.000 -4.922) 4.922 12.470 ( -0.000 0.000 -4.123) 4.123 12.650 ( 0.000 0.000 4.437) 4.437 12.651 ( -0.000 0.000 4.620) 4.620 12.670 ( 0.000 0.000 1.277) 1.277 12.682 ( 0.000 0.000 1.346) 1.346 12.772 ( 0.000 0.000 -1.330) 1.330 12.776 ( 0.000 0.000 -0.715) 0.715 12.843 ( 0.000 0.000 -2.879) 2.879 12.860 ( 0.000 0.000 -2.920) 2.920 13.147 ( 0.000 0.000 0.678) 0.678 13.152 ( 0.000 0.000 1.126) 1.126 13.157 ( 0.000 0.000 1.003) 1.003 13.186 ( 0.000 0.000 -0.950) 0.950 13.188 ( 0.000 0.000 0.446) 0.446 13.207 ( 0.000 0.000 -1.295) 1.295 13.212 ( 0.000 0.000 -0.727) 0.727 13.242 ( 0.000 0.000 -1.426) 1.426 13.422 ( 0.000 0.000 3.204) 3.204 13.434 ( 0.000 0.000 3.824) 3.824 13.547 ( 0.000 0.000 -2.443) 2.443 13.576 ( 0.000 0.000 -2.622) 2.622 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.000 7.232 10.084) 12.409 0.497 ( 0.000 13.291 8.242) 15.639 0.683 ( 0.000 -7.256 5.518) 9.115 0.790 ( 0.000 3.302 -10.987) 11.473 0.805 ( 0.000 7.998 22.200) 23.596 0.839 ( 0.000 1.278 8.251) 8.350 0.933 ( 0.000 -2.372 -4.041) 4.685 0.946 ( 0.000 1.537 -7.672) 7.824 1.005 ( 0.000 -0.994 -6.113) 6.193 1.057 ( 0.000 7.184 1.195) 7.283 1.075 ( 0.000 -2.897 0.768) 2.997 1.118 ( 0.000 -0.437 1.115) 1.198 1.135 ( 0.000 0.257 -0.586) 0.640 1.219 ( 0.000 -2.801 0.953) 2.959 1.266 ( 0.000 -2.157 17.542) 17.674 1.312 ( 0.000 6.541 -5.698) 8.675 1.348 ( 0.000 2.439 6.886) 7.305 1.362 ( 0.000 -2.261 2.560) 3.416 1.362 ( 0.000 0.731 2.021) 2.149 1.396 ( 0.000 0.970 3.228) 3.371 1.482 ( 0.000 -0.257 3.312) 3.322 1.492 ( 0.000 0.153 4.055) 4.058 1.531 ( 0.000 -0.522 -3.634) 3.671 1.588 ( 0.000 -5.273 4.006) 6.622 1.598 ( 0.000 2.509 -1.015) 2.707 1.609 ( 0.000 0.418 -0.759) 0.866 1.668 ( 0.000 -1.471 0.974) 1.764 1.671 ( 0.000 0.449 -1.234) 1.313 1.699 ( 0.000 -1.775 4.797) 5.115 1.719 ( 0.000 -0.668 -0.354) 0.756 1.728 ( 0.000 2.859 -1.607) 3.280 1.789 ( 0.000 1.184 -0.069) 1.186 1.872 ( 0.000 2.136 4.764) 5.220 1.902 ( 0.000 2.111 -0.783) 2.251 1.930 ( 0.000 -3.775 2.591) 4.579 1.992 ( 0.000 -2.089 4.014) 4.525 2.002 ( 0.000 -2.872 1.169) 3.101 2.063 ( 0.000 -0.748 3.270) 3.354 2.183 ( 0.000 0.286 0.766) 0.817 2.223 ( 0.000 -2.631 1.888) 3.238 2.290 ( 0.000 0.623 -2.108) 2.198 2.308 ( 0.000 0.456 -2.321) 2.366 2.411 ( 0.000 0.129 -1.232) 1.238 2.425 ( 0.000 0.554 -1.936) 2.014 2.538 ( 0.000 0.352 -2.891) 2.912 2.558 ( 0.000 -0.399 -1.605) 1.653 2.629 ( 0.000 2.257 -8.958) 9.238 2.718 ( 0.000 -1.528 -9.808) 9.926 2.823 ( 0.000 -0.375 11.604) 11.610 2.842 ( 0.000 -0.743 9.586) 9.615 3.423 ( 0.000 0.303 -16.997) 17.000 3.475 ( 0.000 -1.689 -17.184) 17.267 3.534 ( 0.000 -0.117 3.173) 3.175 3.536 ( 0.000 -0.416 3.850) 3.872 3.550 ( 0.000 0.147 4.957) 4.959 3.558 ( 0.000 -0.116 5.801) 5.802 3.643 ( 0.000 -0.028 -0.905) 0.905 3.650 ( 0.000 -0.560 -0.917) 1.074 3.692 ( 0.000 0.531 -1.583) 1.670 3.710 ( 0.000 0.666 -3.777) 3.835 3.717 ( 0.000 -0.038 0.952) 0.952 3.718 ( 0.000 0.448 -0.696) 0.828 3.734 ( 0.000 1.150 0.461) 1.239 3.766 ( 0.000 0.115 -0.500) 0.513 3.771 ( 0.000 0.665 -1.809) 1.927 3.786 ( 0.000 -0.073 0.896) 0.899 3.809 ( 0.000 0.088 -0.900) 0.905 3.818 ( 0.000 -0.206 -0.330) 0.389 3.866 ( 0.000 0.149 -1.377) 1.385 3.871 ( 0.000 -0.061 -1.548) 1.549 4.021 ( 0.000 -0.443 -4.196) 4.219 4.026 ( 0.000 -0.484 -5.011) 5.034 4.127 ( 0.000 0.649 2.769) 2.844 4.182 ( 0.000 -1.692 1.620) 2.343 4.212 ( 0.000 0.532 -0.631) 0.825 4.239 ( 0.000 -0.514 0.108) 0.525 4.400 ( 0.000 0.827 -0.222) 0.856 4.425 ( 0.000 1.025 -1.142) 1.535 4.439 ( 0.000 -0.511 1.892) 1.959 4.468 ( 0.000 -1.108 -0.379) 1.171 4.496 ( 0.000 0.088 1.775) 1.777 4.508 ( 0.000 -0.485 0.626) 0.792 4.522 ( 0.000 0.346 -0.030) 0.348 4.540 ( 0.000 -0.143 -0.786) 0.799 4.753 ( 0.000 0.819 6.054) 6.109 4.779 ( 0.000 -0.328 4.422) 4.434 4.966 ( 0.000 0.663 -3.970) 4.025 5.003 ( 0.000 -0.727 -5.637) 5.683 5.101 ( 0.000 0.198 1.602) 1.614 5.107 ( 0.000 -0.059 1.007) 1.009 5.149 ( 0.000 0.376 -1.470) 1.518 5.179 ( 0.000 -0.688 -2.018) 2.132 5.295 ( 0.000 -0.027 0.432) 0.433 5.300 ( 0.000 -0.371 0.746) 0.834 5.315 ( 0.000 0.940 -0.301) 0.987 5.356 ( 0.000 1.341 0.856) 1.591 5.363 ( 0.000 -0.590 -1.622) 1.726 5.407 ( 0.000 1.806 -1.286) 2.217 5.416 ( 0.000 -0.977 2.856) 3.018 5.461 ( 0.000 -0.743 0.349) 0.820 6.112 ( 0.000 1.040 2.162) 2.399 6.160 ( 0.000 -0.946 2.620) 2.785 6.207 ( 0.000 0.989 -1.761) 2.020 6.262 ( 0.000 -1.130 -1.751) 2.084 7.251 ( 0.000 0.857 -0.155) 0.871 7.260 ( 0.000 1.309 -0.876) 1.575 7.298 ( 0.000 -1.193 0.095) 1.197 7.319 ( 0.000 -1.195 -1.043) 1.587 7.486 ( 0.000 1.912 2.123) 2.857 7.567 ( 0.000 -1.282 1.055) 1.660 7.568 ( 0.000 1.132 -1.632) 1.986 7.609 ( 0.000 -0.508 -0.818) 0.963 8.974 ( 0.000 0.211 1.446) 1.461 8.983 ( 0.000 -0.168 2.125) 2.132 9.062 ( 0.000 1.031 -2.667) 2.859 9.111 ( 0.000 -0.849 -3.796) 3.890 9.596 ( 0.000 0.080 2.056) 2.057 9.614 ( 0.000 -0.452 1.471) 1.539 9.627 ( 0.000 0.252 0.419) 0.490 9.637 ( 0.000 -0.149 -0.115) 0.188 9.678 ( 0.000 0.094 -0.090) 0.130 9.680 ( 0.000 0.212 -0.121) 0.244 9.690 ( 0.000 -0.152 -0.481) 0.504 9.703 ( 0.000 -0.456 -0.754) 0.881 10.048 ( 0.000 0.007 3.423) 3.423 10.060 ( 0.000 -0.287 3.541) 3.552 10.199 ( 0.000 0.376 -3.269) 3.291 10.217 ( 0.000 -0.358 -3.388) 3.407 10.726 ( 0.000 0.040 7.291) 7.291 10.731 ( 0.000 -0.299 7.912) 7.918 10.755 ( 0.000 0.545 0.994) 1.134 10.786 ( 0.000 -0.665 0.874) 1.099 10.811 ( 0.000 0.268 -0.538) 0.601 10.831 ( 0.000 -0.573 -1.000) 1.153 10.989 ( 0.000 1.925 1.231) 2.285 11.036 ( 0.000 2.063 -1.162) 2.368 11.083 ( 0.000 -1.713 1.330) 2.169 11.111 ( 0.000 -0.505 -6.792) 6.810 11.117 ( 0.000 0.320 -9.033) 9.038 11.151 ( 0.000 -1.450 -3.655) 3.932 11.835 ( 0.000 0.301 2.850) 2.866 11.844 ( 0.000 -0.183 2.177) 2.185 11.864 ( 0.000 -0.147 3.010) 3.014 11.866 ( 0.000 -0.863 2.218) 2.380 11.934 ( 0.000 0.821 -1.626) 1.821 11.941 ( 0.000 0.038 -2.483) 2.483 11.948 ( 0.000 -0.052 -2.185) 2.186 11.982 ( 0.000 -0.840 -2.001) 2.170 12.075 ( 0.000 0.096 3.997) 3.998 12.080 ( 0.000 -0.101 3.970) 3.972 12.203 ( 0.000 0.048 -2.540) 2.541 12.206 ( 0.000 -0.028 -2.648) 2.648 12.285 ( 0.000 -0.048 1.830) 1.831 12.289 ( 0.000 -0.178 1.494) 1.505 12.308 ( 0.000 0.263 3.740) 3.750 12.311 ( 0.000 0.089 3.550) 3.551 12.380 ( 0.000 0.155 -2.353) 2.358 12.389 ( 0.000 -0.191 -2.538) 2.545 12.479 ( 0.000 0.491 -4.655) 4.680 12.495 ( 0.000 0.391 -5.899) 5.912 12.647 ( 0.000 0.047 4.426) 4.427 12.663 ( 0.000 -0.936 3.599) 3.719 12.679 ( 0.000 0.221 1.501) 1.517 12.691 ( 0.000 -0.291 2.204) 2.223 12.770 ( 0.000 0.312 -0.654) 0.725 12.771 ( 0.000 0.052 -0.902) 0.904 12.855 ( 0.000 0.337 -2.816) 2.836 12.870 ( 0.000 -0.237 -2.755) 2.765 13.145 ( 0.000 0.077 1.096) 1.099 13.149 ( 0.000 -0.054 1.038) 1.039 13.163 ( 0.000 0.207 0.990) 1.011 13.174 ( 0.000 -0.306 0.745) 0.805 13.200 ( 0.000 0.071 -1.304) 1.306 13.205 ( 0.000 -0.130 -1.081) 1.089 13.210 ( 0.000 0.181 -1.148) 1.162 13.219 ( 0.000 -0.096 -1.145) 1.149 13.428 ( 0.000 0.040 2.980) 2.981 13.431 ( 0.000 -0.042 3.483) 3.483 13.547 ( 0.000 0.321 -2.313) 2.335 13.565 ( 0.000 -0.338 -2.532) 2.555 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.17 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 6.306 5.158 5.170) 9.649 0.537 ( 3.924 12.390 6.959) 14.742 0.683 ( -0.852 -1.341 0.024) 1.589 0.744 ( -3.038 -0.372 -5.138) 5.980 0.815 ( 0.049 3.402 11.880) 12.358 0.879 ( 1.182 3.196 8.681) 9.326 0.905 ( -1.184 -1.510 0.325) 1.946 0.950 ( -1.594 1.138 -1.950) 2.764 0.965 ( -1.261 2.312 -0.516) 2.684 1.015 ( -2.091 1.205 -0.412) 2.449 1.083 ( -1.268 0.044 2.216) 2.553 1.111 ( 3.060 1.836 -1.538) 3.886 1.158 ( -0.922 0.829 1.069) 1.636 1.193 ( -0.090 -1.325 -0.303) 1.362 1.239 ( -1.808 -0.058 7.917) 8.122 1.311 ( -0.025 2.448 4.548) 5.165 1.348 ( -0.358 -0.346 1.060) 1.171 1.373 ( 1.410 -0.128 2.898) 3.226 1.404 ( 1.822 -1.517 3.090) 3.895 1.433 ( 3.960 1.194 2.624) 4.898 1.488 ( -0.539 -0.327 0.708) 0.948 1.502 ( 1.221 0.874 3.313) 3.637 1.542 ( 2.029 -0.786 0.435) 2.219 1.611 ( 2.382 -0.114 2.292) 3.308 1.613 ( 1.508 2.118 -1.759) 3.139 1.623 ( 0.842 -1.496 1.224) 2.108 1.673 ( 0.491 -0.076 0.601) 0.780 1.690 ( 1.695 -1.648 1.630) 2.872 1.700 ( 0.646 -0.905 1.692) 2.025 1.736 ( 1.185 0.918 -2.056) 2.545 1.739 ( 2.013 0.160 -0.098) 2.022 1.781 ( -0.656 0.456 0.377) 0.884 1.864 ( -1.565 1.528 3.232) 3.902 1.880 ( -1.723 2.157 0.818) 2.879 1.906 ( -2.461 -3.297 2.291) 4.709 1.978 ( -1.412 -2.014 4.201) 4.868 2.002 ( -0.160 -2.987 0.716) 3.076 2.054 ( -0.978 -1.872 2.699) 3.427 2.181 ( -0.041 0.323 1.574) 1.607 2.229 ( 0.593 -1.172 0.717) 1.496 2.293 ( 0.152 0.686 -2.028) 2.146 2.304 ( -0.575 0.777 -2.006) 2.227 2.389 ( -1.785 0.142 -2.095) 2.756 2.411 ( -1.337 -0.110 -2.939) 3.231 2.516 ( -2.183 0.222 -1.727) 2.792 2.534 ( -2.659 -0.650 -0.968) 2.903 2.641 ( 1.023 2.197 -7.883) 8.247 2.731 ( 1.014 -1.547 -9.338) 9.519 2.819 ( -0.104 0.171 10.842) 10.843 2.846 ( 0.262 -0.817 10.059) 10.096 3.421 ( -0.135 0.540 -17.264) 17.273 3.481 ( 0.528 -1.748 -16.592) 16.692 3.526 ( -0.742 0.022 3.195) 3.280 3.531 ( -0.651 -0.229 3.201) 3.275 3.547 ( -0.220 0.076 5.117) 5.122 3.555 ( -0.191 -0.289 6.225) 6.235 3.638 ( -0.395 0.095 -1.168) 1.237 3.654 ( 0.262 -0.665 -0.969) 1.205 3.687 ( -0.484 0.641 -1.492) 1.695 3.709 ( -0.111 0.423 -3.472) 3.499 3.714 ( -0.251 0.198 0.784) 0.847 3.715 ( -0.226 0.901 -0.086) 0.932 3.731 ( -0.188 0.989 0.637) 1.192 3.764 ( -0.163 0.139 -0.579) 0.618 3.768 ( -0.225 0.259 -1.498) 1.537 3.787 ( 0.092 -0.075 0.722) 0.732 3.810 ( -0.114 -0.203 -0.525) 0.574 3.815 ( -0.303 -0.197 -1.089) 1.147 3.877 ( 1.073 0.074 -1.295) 1.683 3.881 ( 1.007 -0.119 -1.155) 1.537 4.025 ( 0.277 -0.506 -4.389) 4.427 4.027 ( 0.140 -0.484 -4.905) 4.931 4.131 ( 0.451 0.500 2.757) 2.838 4.182 ( -0.011 -1.631 1.501) 2.217 4.215 ( 0.252 0.497 -0.572) 0.798 4.240 ( 0.091 -0.484 0.010) 0.493 4.402 ( 0.188 0.721 -0.050) 0.746 4.430 ( 0.421 0.867 -1.057) 1.430 4.439 ( -0.041 -0.487 1.809) 1.874 4.468 ( -0.134 -1.157 -0.401) 1.232 4.497 ( 0.100 0.131 1.716) 1.724 4.508 ( -0.001 -0.359 0.622) 0.718 4.522 ( 0.047 0.427 0.034) 0.431 4.544 ( 0.339 -0.215 -0.984) 1.062 4.754 ( 0.192 0.681 5.997) 6.038 4.786 ( 0.568 -0.530 4.224) 4.295 4.971 ( 0.492 0.672 -4.017) 4.102 5.005 ( 0.111 -0.690 -5.612) 5.655 5.103 ( 0.219 0.207 1.642) 1.669 5.111 ( 0.430 -0.133 1.175) 1.258 5.164 ( 1.261 -0.110 -2.128) 2.476 5.183 ( 0.393 -0.522 -2.001) 2.105 5.288 ( -0.527 0.176 0.503) 0.749 5.304 ( 0.267 -0.484 0.974) 1.120 5.321 ( 0.584 0.675 -0.280) 0.936 5.358 ( 0.085 0.931 0.405) 1.019 5.361 ( -0.219 -0.169 -1.385) 1.412 5.410 ( 0.195 0.703 0.081) 0.734 5.416 ( 0.192 -0.263 1.173) 1.217 5.455 ( -0.653 -0.524 0.442) 0.947 6.109 ( -0.292 0.994 2.480) 2.688 6.155 ( -0.488 -0.894 2.828) 3.005 6.209 ( 0.271 0.966 -1.817) 2.076 6.263 ( 0.052 -1.078 -1.793) 2.093 7.254 ( 0.281 0.702 -0.058) 0.758 7.262 ( 0.351 1.208 -0.592) 1.390 7.297 ( -0.058 -1.110 0.114) 1.118 7.319 ( -0.013 -1.190 -1.048) 1.586 7.485 ( -0.112 1.813 2.111) 2.785 7.562 ( -0.502 -1.223 1.185) 1.776 7.567 ( -0.128 1.204 -1.624) 2.025 7.609 ( 0.006 -0.499 -0.902) 1.031 8.976 ( 0.180 0.185 1.503) 1.525 8.984 ( 0.103 -0.160 2.059) 2.068 9.065 ( 0.234 0.989 -2.684) 2.870 9.112 ( 0.060 -0.832 -3.795) 3.885 9.593 ( -0.240 0.212 2.047) 2.072 9.613 ( -0.128 -0.550 1.439) 1.546 9.629 ( 0.236 0.296 0.407) 0.556 9.638 ( 0.075 -0.088 -0.218) 0.247 9.676 ( -0.211 0.027 0.092) 0.231 9.682 ( 0.108 -0.058 -0.179) 0.217 9.691 ( 0.156 0.053 -0.525) 0.551 9.706 ( 0.229 -0.279 -0.717) 0.803 10.048 ( 0.012 0.139 3.398) 3.401 10.060 ( 0.057 -0.291 3.764) 3.775 10.199 ( 0.145 0.644 -3.265) 3.331 10.232 ( 1.281 -0.640 -3.709) 3.976 10.723 ( -0.283 0.039 7.158) 7.163 10.727 ( -0.377 -0.147 7.703) 7.714 10.757 ( 0.212 0.500 0.961) 1.104 10.785 ( -0.090 -0.584 0.890) 1.068 10.810 ( -0.081 0.368 -0.630) 0.734 10.834 ( 0.273 -0.592 -0.946) 1.149 10.993 ( 0.338 1.761 1.230) 2.175 11.040 ( 0.377 1.878 -1.185) 2.252 11.080 ( -0.378 -1.607 1.322) 2.115 11.101 ( -0.972 -0.295 -7.551) 7.619 11.105 ( -1.157 0.255 -8.624) 8.705 11.143 ( -0.708 -1.509 -2.673) 3.150 11.832 ( -0.267 0.320 2.787) 2.818 11.844 ( 0.057 -0.243 2.223) 2.237 11.861 ( -0.311 -0.306 2.145) 2.189 11.864 ( -0.020 -0.155 2.943) 2.948 11.933 ( -0.168 0.826 -1.664) 1.865 11.943 ( 0.149 0.024 -2.520) 2.524 11.948 ( 0.045 -0.019 -2.305) 2.306 11.982 ( -0.074 -0.883 -2.082) 2.263 12.078 ( 0.361 0.101 3.909) 3.927 12.084 ( 0.407 -0.116 4.033) 4.055 12.206 ( 0.220 0.066 -2.520) 2.531 12.208 ( 0.199 -0.017 -2.522) 2.530 12.285 ( 0.059 -0.028 1.853) 1.854 12.289 ( 0.085 -0.166 1.507) 1.519 12.306 ( -0.109 0.277 3.588) 3.600 12.312 ( 0.007 0.047 3.607) 3.608 12.382 ( 0.030 0.062 -2.487) 2.488 12.392 ( 0.348 -0.432 -2.558) 2.617 12.477 ( -0.158 0.500 -4.595) 4.625 12.490 ( -0.425 0.394 -5.399) 5.430 12.647 ( -0.065 0.020 4.463) 4.463 12.660 ( -0.301 -0.707 3.565) 3.647 12.679 ( -0.016 0.147 1.668) 1.675 12.685 ( -0.492 -0.043 2.117) 2.174 12.768 ( 0.009 0.315 -0.707) 0.774 12.773 ( 0.174 0.027 -0.853) 0.871 12.855 ( -0.140 0.180 -2.964) 2.973 12.867 ( -0.271 -0.216 -2.830) 2.851 13.146 ( 0.064 0.073 1.022) 1.026 13.149 ( 0.049 -0.055 1.039) 1.042 13.163 ( -0.044 0.255 1.021) 1.054 13.177 ( 0.239 -0.280 0.738) 0.825 13.196 ( -0.318 0.128 -1.204) 1.251 13.205 ( 0.032 -0.197 -1.076) 1.094 13.210 ( 0.030 0.267 -1.180) 1.210 13.224 ( 0.467 -0.227 -1.197) 1.305 13.427 ( -0.139 0.090 3.110) 3.114 13.432 ( 0.046 -0.092 3.492) 3.493 13.549 ( 0.103 0.254 -2.431) 2.446 13.566 ( 0.162 -0.369 -2.548) 2.580 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 3.882 1.401 -1.413) 4.362 0.583 ( -2.600 8.096 -1.078) 8.572 0.628 ( 0.505 5.672 1.060) 5.792 0.721 ( -4.074 -0.443 0.553) 4.136 0.781 ( 1.566 0.030 0.594) 1.675 0.866 ( -1.254 0.185 6.973) 7.087 0.889 ( -0.538 4.077 6.725) 7.883 0.945 ( 0.028 2.892 5.645) 6.342 0.974 ( 1.575 1.276 7.475) 7.745 1.037 ( 1.860 2.071 -2.011) 3.433 1.062 ( -0.087 0.794 4.062) 4.140 1.108 ( -1.551 0.389 -3.074) 3.466 1.166 ( -0.937 -0.294 5.054) 5.149 1.202 ( 0.234 -0.395 -3.223) 3.255 1.247 ( 3.722 2.341 2.978) 5.311 1.293 ( -1.212 2.363 3.079) 4.066 1.367 ( 1.725 -0.962 -0.202) 1.985 1.390 ( 0.226 -1.841 -1.168) 2.192 1.435 ( 2.205 -0.743 3.966) 4.598 1.482 ( 0.708 0.616 2.662) 2.823 1.499 ( 1.836 -1.443 3.726) 4.397 1.538 ( 2.732 1.036 2.232) 3.677 1.587 ( 2.423 0.522 0.665) 2.566 1.621 ( -0.642 0.180 2.572) 2.657 1.632 ( -0.617 0.809 1.343) 1.685 1.636 ( 0.323 2.015 -0.866) 2.217 1.692 ( 1.496 -1.213 1.426) 2.396 1.719 ( 0.522 -0.728 0.252) 0.930 1.734 ( 2.250 -1.327 -0.973) 2.788 1.752 ( 0.062 -0.643 2.009) 2.110 1.781 ( 2.298 -0.966 0.503) 2.543 1.796 ( 1.630 0.310 -1.898) 2.521 1.801 ( -2.020 1.650 -0.012) 2.609 1.847 ( -3.407 -2.453 1.532) 4.469 1.865 ( -0.980 -0.312 1.884) 2.146 1.950 ( -1.236 -1.166 5.272) 5.539 1.993 ( -0.930 -3.297 -0.626) 3.483 2.034 ( -1.046 -3.338 1.962) 4.011 2.190 ( 1.044 1.823 2.295) 3.111 2.238 ( 0.238 0.334 -0.029) 0.411 2.286 ( -1.154 1.317 -1.933) 2.608 2.290 ( -0.482 0.940 -2.172) 2.415 2.364 ( -0.784 -0.000 -3.164) 3.260 2.386 ( -1.246 -1.108 -3.606) 3.973 2.468 ( -3.377 -0.273 1.702) 3.791 2.473 ( -2.581 -0.490 0.694) 2.717 2.658 ( 0.769 1.851 -6.966) 7.249 2.744 ( 0.361 -1.557 -8.706) 8.851 2.823 ( 0.463 0.402 9.692) 9.711 2.849 ( 0.024 -0.606 10.453) 10.471 3.419 ( -0.009 0.879 -17.573) 17.595 3.490 ( 0.365 -1.778 -14.632) 14.744 3.512 ( -0.646 0.110 2.166) 2.263 3.516 ( -0.783 -0.059 2.786) 2.895 3.543 ( -0.186 0.086 5.205) 5.209 3.553 ( -0.009 -0.473 6.485) 6.503 3.631 ( -0.303 0.289 -1.565) 1.620 3.658 ( 0.173 -0.837 -1.444) 1.678 3.677 ( -0.502 0.896 -1.400) 1.736 3.706 ( -0.256 0.295 0.799) 0.889 3.710 ( -0.150 0.479 -2.288) 2.342 3.712 ( -0.115 0.961 0.052) 0.969 3.728 ( -0.171 0.775 0.714) 1.068 3.760 ( -0.205 0.081 -0.515) 0.560 3.765 ( -0.088 -0.237 -1.184) 1.210 3.789 ( 0.057 -0.122 0.445) 0.465 3.803 ( -0.500 0.062 -0.549) 0.745 3.811 ( -0.178 -0.584 -1.086) 1.245 3.899 ( 1.114 0.003 -1.553) 1.912 3.902 ( 1.082 -0.169 -1.064) 1.527 4.028 ( 0.079 -0.408 -4.627) 4.646 4.030 ( 0.114 -0.557 -4.608) 4.643 4.140 ( 0.443 0.180 2.828) 2.869 4.181 ( -0.051 -1.499 1.161) 1.897 4.220 ( 0.272 0.407 -0.446) 0.663 4.242 ( 0.043 -0.416 -0.236) 0.480 4.406 ( 0.228 0.461 0.314) 0.603 4.436 ( -0.068 -0.482 1.538) 1.613 4.440 ( 0.440 0.500 -0.860) 1.088 4.464 ( -0.234 -0.922 -0.263) 0.987 4.500 ( 0.176 0.165 1.450) 1.470 4.508 ( 0.004 -0.098 0.622) 0.630 4.523 ( -0.018 0.641 0.187) 0.668 4.549 ( 0.164 -0.133 -1.096) 1.116 4.760 ( 0.372 0.312 5.710) 5.731 4.794 ( 0.278 -1.024 4.172) 4.305 4.982 ( 0.643 0.687 -4.232) 4.335 5.005 ( -0.144 -0.175 -5.474) 5.479 5.107 ( 0.234 0.194 1.781) 1.807 5.120 ( 0.465 -0.312 1.390) 1.498 5.184 ( 0.816 -0.154 -2.311) 2.455 5.190 ( 0.366 -0.338 -1.990) 2.052 5.278 ( -0.533 0.544 0.616) 0.980 5.308 ( 0.164 -0.557 1.489) 1.598 5.333 ( 0.698 0.071 -0.231) 0.738 5.350 ( -0.619 -0.242 -1.985) 2.093 5.364 ( 0.295 1.033 1.090) 1.530 5.409 ( -0.134 -0.595 1.904) 1.999 5.425 ( 0.543 0.481 -1.564) 1.724 5.442 ( -0.622 -0.078 0.492) 0.797 6.104 ( -0.189 0.834 2.900) 3.023 6.145 ( -0.559 -0.767 3.277) 3.412 6.215 ( 0.280 0.903 -1.935) 2.153 6.264 ( 0.039 -0.968 -1.889) 2.123 7.259 ( 0.266 0.562 0.100) 0.629 7.272 ( 0.646 0.718 -0.581) 1.127 7.296 ( -0.083 -0.933 0.153) 0.949 7.318 ( -0.071 -1.142 -1.003) 1.521 7.483 ( -0.101 1.612 2.061) 2.618 7.552 ( -0.513 -1.107 1.478) 1.916 7.564 ( -0.121 1.357 -1.639) 2.131 7.609 ( 0.002 -0.475 -1.065) 1.166 8.980 ( 0.294 0.100 1.617) 1.647 8.986 ( 0.053 -0.113 1.919) 1.923 9.070 ( 0.271 0.889 -2.698) 2.854 9.113 ( 0.066 -0.778 -3.773) 3.853 9.589 ( -0.117 0.236 1.971) 1.989 9.610 ( -0.109 -0.697 1.399) 1.567 9.634 ( 0.202 0.329 0.316) 0.499 9.639 ( 0.029 -0.024 -0.412) 0.414 9.672 ( -0.153 0.019 0.298) 0.336 9.682 ( -0.061 -0.388 0.041) 0.395 9.696 ( 0.258 0.415 -0.637) 0.803 9.709 ( 0.142 -0.047 -0.688) 0.704 10.049 ( 0.073 0.211 3.371) 3.378 10.061 ( 0.047 -0.259 4.178) 4.187 10.204 ( 0.366 0.976 -3.406) 3.562 10.256 ( 1.167 -1.021 -4.259) 4.533 10.718 ( -0.289 0.040 6.817) 6.823 10.720 ( -0.293 -0.060 7.258) 7.264 10.762 ( 0.269 0.388 0.889) 1.007 10.782 ( -0.157 -0.396 0.924) 1.018 10.809 ( -0.030 0.555 -0.743) 0.928 10.839 ( 0.224 -0.620 -0.882) 1.101 11.000 ( 0.424 1.383 1.232) 1.900 11.048 ( 0.436 1.449 -1.387) 2.053 11.071 ( -0.501 -1.322 1.029) 1.749 11.080 ( -1.128 -0.062 -8.035) 8.114 11.082 ( -1.116 0.135 -7.773) 7.854 11.130 ( -0.643 -1.412 -1.479) 2.143 11.827 ( -0.226 0.381 2.656) 2.693 11.845 ( 0.038 -0.360 2.330) 2.358 11.858 ( -0.080 0.035 1.819) 1.821 11.864 ( -0.016 -0.121 2.861) 2.863 11.929 ( -0.150 0.829 -1.701) 1.898 11.946 ( 0.147 -0.037 -2.583) 2.588 11.949 ( 0.083 0.037 -2.552) 2.554 11.979 ( -0.121 -0.871 -2.139) 2.312 12.086 ( 0.373 0.107 3.741) 3.761 12.092 ( 0.395 -0.138 4.140) 4.161 12.209 ( 0.151 0.104 -2.465) 2.472 12.212 ( 0.250 -0.025 -2.284) 2.297 12.286 ( 0.062 0.024 1.894) 1.896 12.291 ( 0.092 -0.133 1.511) 1.520 12.305 ( -0.058 0.280 3.481) 3.493 12.312 ( -0.012 -0.014 3.592) 3.592 12.381 ( -0.060 0.101 -2.396) 2.399 12.397 ( 0.150 -0.659 -2.638) 2.723 12.475 ( -0.108 0.470 -4.447) 4.473 12.482 ( -0.414 0.371 -4.899) 4.930 12.646 ( -0.034 -0.090 4.444) 4.445 12.653 ( -0.390 -0.462 4.171) 4.215 12.676 ( -0.215 0.265 1.706) 1.740 12.681 ( 0.010 -0.044 1.441) 1.442 12.771 ( 0.223 0.208 -0.976) 1.023 12.776 ( 0.111 -0.007 -0.928) 0.935 12.849 ( -0.362 0.215 -2.939) 2.969 12.861 ( -0.301 -0.219 -2.920) 2.944 13.147 ( 0.055 0.073 0.849) 0.854 13.150 ( 0.068 -0.060 1.060) 1.064 13.162 ( -0.033 0.403 1.043) 1.118 13.182 ( 0.232 -0.335 0.658) 0.774 13.191 ( -0.265 0.214 -1.052) 1.106 13.206 ( 0.048 -0.367 -0.949) 1.019 13.211 ( 0.079 0.400 -1.272) 1.336 13.233 ( 0.421 -0.399 -1.352) 1.471 13.424 ( -0.098 0.149 3.234) 3.239 13.432 ( 0.025 -0.149 3.648) 3.651 13.550 ( 0.018 0.297 -2.450) 2.468 13.569 ( 0.144 -0.423 -2.566) 2.605 ======================= Grid point 45 (20/36) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 2.651 -4.179) 4.949 0.601 ( 0.000 1.667 -4.863) 5.140 0.635 ( 0.000 7.283 6.067) 9.479 0.665 ( 0.000 -0.161 0.134) 0.210 0.824 ( -0.000 2.155 -0.580) 2.231 0.837 ( 0.000 2.578 2.648) 3.695 0.908 ( 0.000 2.882 17.332) 17.570 0.938 ( 0.000 2.673 6.916) 7.415 0.974 ( 0.000 2.264 3.909) 4.518 1.047 ( 0.000 3.366 1.298) 3.607 1.085 ( 0.000 2.528 4.665) 5.306 1.087 ( 0.000 -2.544 -5.162) 5.755 1.151 ( 0.000 -2.001 4.751) 5.155 1.199 ( 0.000 0.811 -1.278) 1.513 1.272 ( 0.000 -0.472 -2.797) 2.837 1.307 ( 0.000 5.420 4.188) 6.849 1.379 ( 0.000 -2.478 -1.727) 3.020 1.398 ( 0.000 -0.689 -1.882) 2.005 1.457 ( 0.000 2.637 4.392) 5.123 1.502 ( 0.000 -3.373 2.356) 4.115 1.524 ( 0.000 -2.557 4.984) 5.602 1.560 ( -0.000 1.935 2.108) 2.862 1.608 ( 0.000 -1.461 4.367) 4.605 1.612 ( 0.000 1.624 0.513) 1.703 1.628 ( 0.000 3.071 -0.568) 3.123 1.635 ( 0.000 1.551 -0.149) 1.558 1.687 ( -0.000 -0.100 0.938) 0.943 1.710 ( 0.000 -1.279 0.220) 1.298 1.760 ( 0.000 -1.677 -0.203) 1.689 1.763 ( -0.000 -1.119 0.704) 1.322 1.785 ( 0.000 2.278 -2.144) 3.128 1.799 ( 0.000 -2.939 2.269) 3.713 1.807 ( 0.000 -0.883 0.957) 1.302 1.836 ( 0.000 -0.870 0.479) 0.994 1.852 ( -0.000 0.150 -1.509) 1.516 1.946 ( 0.000 -2.030 6.448) 6.760 1.972 ( 0.000 -3.874 -3.066) 4.941 2.022 ( 0.000 -3.297 2.478) 4.124 2.206 ( 0.000 2.742 2.875) 3.973 2.238 ( 0.000 0.780 0.465) 0.908 2.271 ( 0.000 1.861 -2.657) 3.244 2.282 ( 0.000 0.906 -2.308) 2.480 2.358 ( 0.000 0.176 -3.368) 3.373 2.374 ( 0.000 -1.636 -3.509) 3.872 2.428 ( 0.000 -0.702 3.989) 4.050 2.450 ( 0.000 -0.399 1.305) 1.365 2.666 ( 0.000 1.587 -6.773) 6.957 2.746 ( 0.000 -1.521 -8.548) 8.683 2.829 ( 0.000 0.328 9.022) 9.028 2.849 ( 0.000 -0.420 10.808) 10.816 3.419 ( 0.000 1.001 -17.676) 17.704 3.492 ( 0.000 -1.458 -10.408) 10.509 3.506 ( 0.000 -0.212 -1.788) 1.800 3.508 ( 0.000 -0.008 2.854) 2.854 3.541 ( 0.000 0.126 5.281) 5.283 3.553 ( 0.000 -0.516 6.464) 6.484 3.628 ( 0.000 0.365 -1.748) 1.786 3.660 ( 0.000 -0.977 -2.015) 2.239 3.672 ( 0.000 1.123 -1.101) 1.573 3.703 ( 0.000 0.413 2.198) 2.236 3.708 ( 0.000 0.506 -3.175) 3.215 3.711 ( 0.000 0.804 0.227) 0.836 3.726 ( 0.000 0.687 0.682) 0.968 3.758 ( 0.000 -0.007 -0.374) 0.374 3.764 ( 0.000 -0.353 -1.165) 1.217 3.790 ( 0.000 -0.237 0.447) 0.505 3.797 ( 0.000 0.241 -0.618) 0.663 3.809 ( 0.000 -0.667 -0.940) 1.153 3.910 ( 0.000 -0.017 -1.828) 1.828 3.913 ( 0.000 -0.157 -1.181) 1.192 4.028 ( 0.000 -0.393 -4.638) 4.655 4.031 ( 0.000 -0.574 -4.560) 4.596 4.145 ( 0.000 0.006 2.939) 2.939 4.180 ( 0.000 -1.422 0.929) 1.699 4.223 ( 0.000 0.341 -0.359) 0.495 4.242 ( 0.000 -0.374 -0.399) 0.547 4.409 ( 0.000 0.314 0.550) 0.633 4.435 ( 0.000 -0.635 1.657) 1.775 4.445 ( 0.000 0.430 -1.105) 1.186 4.461 ( 0.000 -0.709 -0.148) 0.724 4.502 ( 0.000 0.101 1.196) 1.201 4.508 ( 0.000 0.119 0.700) 0.710 4.522 ( 0.000 0.770 0.287) 0.821 4.551 ( 0.000 -0.081 -1.102) 1.105 4.764 ( 0.000 0.095 5.567) 5.567 4.797 ( 0.000 -1.305 4.174) 4.374 4.990 ( 0.000 0.680 -4.302) 4.355 5.002 ( 0.000 0.165 -5.477) 5.480 5.110 ( 0.000 0.179 1.856) 1.865 5.125 ( 0.000 -0.427 1.463) 1.524 5.193 ( -0.000 -0.236 -2.379) 2.391 5.193 ( 0.000 -0.138 -1.856) 1.861 5.272 ( 0.000 0.774 0.665) 1.021 5.310 ( 0.000 -0.581 1.757) 1.851 5.342 ( -0.000 -0.254 0.087) 0.268 5.342 ( 0.000 -0.166 -2.289) 2.295 5.368 ( 0.000 0.889 1.321) 1.592 5.408 ( 0.000 -0.520 1.630) 1.711 5.431 ( 0.000 0.330 -1.773) 1.803 5.435 ( 0.000 0.118 0.379) 0.397 6.103 ( 0.000 0.732 3.052) 3.138 6.139 ( 0.000 -0.685 3.527) 3.593 6.218 ( 0.000 0.867 -1.994) 2.174 6.264 ( 0.000 -0.909 -1.943) 2.145 7.262 ( 0.000 0.503 0.177) 0.534 7.280 ( 0.000 0.452 -0.689) 0.824 7.295 ( 0.000 -0.842 0.172) 0.860 7.317 ( 0.000 -1.092 -0.954) 1.450 7.482 ( 0.000 1.509 2.017) 2.519 7.546 ( 0.000 -1.040 1.643) 1.944 7.563 ( 0.000 1.433 -1.652) 2.187 7.609 ( 0.000 -0.461 -1.142) 1.232 8.985 ( -0.022 -0.014 1.383) 1.383 8.985 ( 0.022 -0.015 2.145) 2.145 9.073 ( 0.000 0.837 -2.694) 2.821 9.114 ( 0.000 -0.746 -3.761) 3.834 9.588 ( 0.000 0.217 1.938) 1.950 9.609 ( 0.000 -0.756 1.381) 1.575 9.636 ( 0.000 0.320 0.248) 0.405 9.639 ( 0.000 -0.012 -0.502) 0.502 9.671 ( 0.000 0.031 0.385) 0.386 9.681 ( 0.000 -0.427 0.181) 0.464 9.698 ( 0.000 0.509 -0.684) 0.853 9.711 ( 0.000 0.047 -0.679) 0.681 10.050 ( 0.000 0.219 3.370) 3.377 10.062 ( 0.000 -0.241 4.388) 4.394 10.208 ( 0.000 1.107 -3.505) 3.676 10.268 ( 0.000 -1.184 -4.534) 4.686 10.715 ( 0.000 0.043 6.617) 6.618 10.717 ( 0.000 -0.051 7.046) 7.046 10.765 ( 0.000 0.309 0.841) 0.896 10.780 ( 0.000 -0.278 0.951) 0.990 10.809 ( 0.000 0.638 -0.778) 1.006 10.841 ( 0.000 -0.626 -0.859) 1.063 11.005 ( 0.000 1.161 1.232) 1.692 11.052 ( 0.000 1.142 -2.031) 2.330 11.065 ( 0.000 -0.884 -1.880) 2.078 11.069 ( 0.000 -0.324 -4.957) 4.968 11.071 ( -0.000 0.204 -7.063) 7.066 11.123 ( 0.000 -1.273 -1.180) 1.736 11.825 ( 0.000 0.416 2.599) 2.632 11.846 ( 0.000 -0.415 2.388) 2.424 11.857 ( 0.000 0.091 1.670) 1.673 11.864 ( 0.000 -0.104 2.817) 2.818 11.928 ( 0.000 0.827 -1.702) 1.892 11.947 ( 0.000 -0.080 -2.606) 2.607 11.950 ( 0.000 0.067 -2.669) 2.670 11.978 ( 0.000 -0.850 -2.147) 2.309 12.090 ( 0.000 0.108 3.651) 3.653 12.096 ( 0.000 -0.144 4.196) 4.199 12.211 ( 0.000 0.130 -2.395) 2.399 12.215 ( 0.000 -0.042 -2.204) 2.204 12.287 ( 0.000 0.058 1.917) 1.917 12.292 ( 0.000 -0.114 1.498) 1.502 12.304 ( 0.000 0.270 3.479) 3.489 12.311 ( 0.000 -0.042 3.571) 3.571 12.380 ( 0.000 0.127 -2.342) 2.345 12.398 ( 0.000 -0.703 -2.666) 2.757 12.474 ( 0.000 0.365 -4.248) 4.263 12.477 ( 0.000 0.447 -4.868) 4.889 12.646 ( 0.000 -0.242 4.344) 4.351 12.648 ( 0.000 -0.251 4.528) 4.535 12.674 ( 0.000 0.277 1.433) 1.460 12.681 ( 0.000 -0.070 1.409) 1.411 12.774 ( 0.000 0.119 -1.278) 1.283 12.776 ( 0.000 0.022 -0.839) 0.839 12.846 ( 0.000 0.253 -2.926) 2.937 12.858 ( 0.000 -0.224 -2.936) 2.945 13.148 ( 0.000 0.076 0.762) 0.766 13.151 ( 0.000 -0.064 1.070) 1.072 13.162 ( 0.000 0.472 1.032) 1.135 13.184 ( 0.000 -0.371 0.622) 0.724 13.188 ( 0.000 0.251 -1.004) 1.035 13.207 ( 0.000 -0.472 -0.828) 0.953 13.212 ( 0.000 0.481 -1.349) 1.432 13.237 ( 0.000 -0.464 -1.433) 1.506 13.423 ( 0.000 0.172 3.293) 3.298 13.432 ( 0.000 -0.171 3.732) 3.736 13.550 ( 0.000 0.336 -2.434) 2.457 13.571 ( 0.000 -0.446 -2.569) 2.608 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 -8.285 6.584) 10.582 0.501 ( 0.000 8.285 6.584) 10.582 0.749 ( 0.000 -8.551 4.744) 9.779 0.749 ( 0.000 8.551 4.744) 9.779 0.893 ( 0.000 -2.516 0.153) 2.520 0.893 ( 0.000 2.516 0.153) 2.520 0.928 ( 0.000 -3.064 -8.291) 8.839 0.928 ( 0.000 3.064 -8.291) 8.839 0.999 ( 0.000 -4.304 0.745) 4.368 0.999 ( 0.000 4.304 0.745) 4.368 1.129 ( 0.000 -1.303 -0.194) 1.317 1.129 ( 0.000 1.303 -0.194) 1.317 1.209 ( 0.000 -2.688 11.617) 11.924 1.209 ( 0.000 2.688 11.617) 11.924 1.254 ( 0.000 -7.892 4.363) 9.018 1.254 ( 0.000 7.892 4.363) 9.018 1.365 ( 0.000 -0.117 4.786) 4.788 1.365 ( 0.000 0.117 4.786) 4.788 1.443 ( 0.000 -2.465 -2.339) 3.398 1.443 ( 0.000 2.465 -2.339) 3.398 1.487 ( 0.000 -0.735 1.278) 1.475 1.487 ( 0.000 0.735 1.278) 1.475 1.492 ( 0.000 -1.492 4.738) 4.967 1.492 ( 0.000 1.492 4.738) 4.967 1.632 ( 0.000 -2.230 3.656) 4.282 1.632 ( 0.000 2.230 3.656) 4.282 1.651 ( 0.000 -1.922 0.298) 1.945 1.651 ( 0.000 1.922 0.298) 1.945 1.699 ( 0.000 -1.715 -1.217) 2.103 1.699 ( 0.000 1.715 -1.217) 2.103 1.783 ( 0.000 -1.773 -1.948) 2.635 1.783 ( 0.000 1.773 -1.948) 2.635 1.892 ( 0.000 -0.755 2.557) 2.666 1.892 ( 0.000 0.755 2.557) 2.666 1.933 ( 0.000 -3.271 1.527) 3.610 1.933 ( 0.000 3.271 1.527) 3.610 2.019 ( 0.000 -3.238 1.134) 3.431 2.019 ( 0.000 3.238 1.134) 3.431 2.191 ( 0.000 -0.596 2.840) 2.902 2.191 ( 0.000 0.596 2.840) 2.902 2.306 ( 0.000 -0.652 -2.693) 2.770 2.306 ( 0.000 0.652 -2.693) 2.770 2.421 ( 0.000 -0.708 -1.434) 1.599 2.421 ( 0.000 0.708 -1.434) 1.599 2.548 ( 0.000 -0.548 -2.056) 2.127 2.548 ( 0.000 0.548 -2.056) 2.127 2.677 ( 0.000 -2.308 -9.482) 9.759 2.677 ( 0.000 2.308 -9.482) 9.759 2.826 ( 0.000 -0.602 10.444) 10.461 2.826 ( 0.000 0.602 10.444) 10.461 3.439 ( 0.000 -1.405 -17.299) 17.356 3.439 ( 0.000 1.405 -17.299) 17.356 3.532 ( 0.000 -0.019 3.693) 3.694 3.532 ( 0.000 0.019 3.693) 3.694 3.554 ( 0.000 -0.241 5.374) 5.379 3.554 ( 0.000 0.241 5.374) 5.379 3.644 ( 0.000 -0.099 -0.682) 0.689 3.644 ( 0.000 0.099 -0.682) 0.689 3.705 ( 0.000 -0.658 -2.637) 2.717 3.705 ( 0.000 0.658 -2.637) 2.717 3.718 ( 0.000 -0.116 0.854) 0.861 3.718 ( 0.000 0.116 0.854) 0.861 3.760 ( 0.000 -0.853 -0.860) 1.211 3.760 ( 0.000 0.853 -0.860) 1.211 3.783 ( 0.000 -0.322 -0.754) 0.820 3.783 ( 0.000 0.322 -0.754) 0.820 3.812 ( 0.000 -0.248 -0.064) 0.256 3.812 ( 0.000 0.248 -0.064) 0.256 3.869 ( 0.000 -0.154 -1.608) 1.616 3.869 ( 0.000 0.154 -1.608) 1.616 4.017 ( 0.000 -0.188 -4.439) 4.443 4.017 ( 0.000 0.188 -4.439) 4.443 4.147 ( 0.000 -1.420 2.795) 3.135 4.147 ( 0.000 1.420 2.795) 3.135 4.226 ( 0.000 -0.733 -0.222) 0.766 4.226 ( 0.000 0.733 -0.222) 0.766 4.421 ( 0.000 -1.107 0.518) 1.222 4.421 ( 0.000 1.107 0.518) 1.222 4.447 ( 0.000 -0.988 -0.515) 1.114 4.447 ( 0.000 0.988 -0.515) 1.114 4.500 ( 0.000 -0.281 0.983) 1.022 4.500 ( 0.000 0.281 0.983) 1.022 4.532 ( 0.000 -0.558 -0.540) 0.776 4.532 ( 0.000 0.558 -0.540) 0.776 4.769 ( 0.000 -0.641 5.095) 5.136 4.769 ( 0.000 0.641 5.095) 5.136 4.984 ( 0.000 -1.002 -4.822) 4.925 4.984 ( 0.000 1.002 -4.822) 4.925 5.105 ( 0.000 -0.159 1.299) 1.308 5.105 ( 0.000 0.159 1.299) 1.308 5.161 ( 0.000 -0.826 -1.720) 1.908 5.161 ( 0.000 0.826 -1.720) 1.908 5.295 ( 0.000 -0.075 0.407) 0.414 5.295 ( 0.000 0.075 0.407) 0.414 5.343 ( 0.000 -1.347 -1.235) 1.827 5.343 ( 0.000 1.347 -1.235) 1.827 5.387 ( 0.000 -1.621 2.286) 2.802 5.387 ( 0.000 1.621 2.286) 2.802 5.441 ( 0.000 -1.315 -0.437) 1.385 5.441 ( 0.000 1.315 -0.437) 1.385 6.136 ( 0.000 -1.253 2.436) 2.739 6.136 ( 0.000 1.253 2.436) 2.739 6.233 ( 0.000 -1.504 -1.732) 2.295 6.233 ( 0.000 1.504 -1.732) 2.295 7.272 ( 0.000 -1.217 0.036) 1.218 7.272 ( 0.000 1.217 0.036) 1.218 7.290 ( 0.000 -1.534 -0.971) 1.815 7.290 ( 0.000 1.534 -0.971) 1.815 7.530 ( 0.000 -2.159 1.578) 2.675 7.530 ( 0.000 2.159 1.578) 2.675 7.592 ( 0.000 -1.080 -1.235) 1.641 7.592 ( 0.000 1.080 -1.235) 1.641 8.979 ( 0.000 -0.226 1.845) 1.859 8.979 ( 0.000 0.226 1.845) 1.859 9.088 ( 0.000 -1.320 -3.238) 3.496 9.088 ( 0.000 1.320 -3.238) 3.496 9.603 ( 0.000 -0.536 1.837) 1.913 9.603 ( 0.000 0.536 1.837) 1.913 9.632 ( 0.000 -0.271 0.185) 0.328 9.632 ( 0.000 0.271 0.185) 0.328 9.681 ( 0.000 -0.133 -0.275) 0.305 9.681 ( 0.000 0.133 -0.275) 0.305 9.693 ( 0.000 -0.449 -0.578) 0.732 9.693 ( 0.000 0.449 -0.578) 0.732 10.053 ( 0.000 -0.339 3.463) 3.479 10.053 ( 0.000 0.339 3.463) 3.479 10.208 ( 0.000 -0.498 -3.348) 3.385 10.208 ( 0.000 0.498 -3.348) 3.385 10.727 ( 0.000 -0.086 7.676) 7.677 10.727 ( 0.000 0.086 7.676) 7.677 10.770 ( 0.000 -0.806 0.940) 1.238 10.770 ( 0.000 0.806 0.940) 1.238 10.819 ( 0.000 -0.535 -0.831) 0.988 10.819 ( 0.000 0.535 -0.831) 0.988 11.038 ( 0.000 -2.538 1.283) 2.844 11.038 ( 0.000 2.538 1.283) 2.844 11.084 ( 0.000 -2.207 -2.285) 3.177 11.084 ( 0.000 2.207 -2.285) 3.177 11.125 ( 0.000 -0.703 -8.064) 8.095 11.125 ( 0.000 0.703 -8.064) 8.095 11.840 ( 0.000 -0.178 2.760) 2.766 11.840 ( 0.000 0.178 2.760) 2.766 11.861 ( 0.000 -0.130 2.324) 2.327 11.861 ( 0.000 0.130 2.324) 2.327 11.942 ( 0.000 -0.070 -2.475) 2.476 11.942 ( 0.000 0.070 -2.475) 2.476 11.960 ( 0.000 -1.180 -1.712) 2.079 11.960 ( 0.000 1.180 -1.712) 2.079 12.077 ( 0.000 -0.130 3.981) 3.983 12.077 ( 0.000 0.130 3.981) 3.983 12.205 ( 0.000 -0.082 -2.621) 2.622 12.205 ( 0.000 0.082 -2.621) 2.622 12.285 ( 0.000 -0.113 1.702) 1.705 12.285 ( 0.000 0.113 1.702) 1.705 12.312 ( 0.000 -0.080 3.650) 3.651 12.312 ( 0.000 0.080 3.650) 3.651 12.384 ( 0.000 -0.213 -2.474) 2.483 12.384 ( 0.000 0.213 -2.474) 2.483 12.491 ( 0.000 -0.554 -5.183) 5.213 12.491 ( 0.000 0.554 -5.183) 5.213 12.651 ( 0.000 -0.332 3.731) 3.745 12.651 ( 0.000 0.332 3.731) 3.745 12.684 ( 0.000 -0.323 1.978) 2.005 12.684 ( 0.000 0.323 1.978) 2.005 12.772 ( 0.000 -0.035 -0.739) 0.739 12.772 ( 0.000 0.035 -0.739) 0.739 12.863 ( 0.000 -0.399 -2.793) 2.821 12.863 ( 0.000 0.399 -2.793) 2.821 13.147 ( 0.000 -0.098 1.081) 1.085 13.147 ( 0.000 0.098 1.081) 1.085 13.169 ( 0.000 -0.278 0.915) 0.957 13.169 ( 0.000 0.278 0.915) 0.957 13.202 ( 0.000 -0.156 -1.222) 1.231 13.202 ( 0.000 0.156 -1.222) 1.231 13.215 ( 0.000 -0.247 -1.138) 1.164 13.215 ( 0.000 0.247 -1.138) 1.164 13.430 ( 0.000 -0.068 3.238) 3.239 13.430 ( 0.000 0.068 3.238) 3.239 13.556 ( 0.000 -0.468 -2.418) 2.463 13.556 ( 0.000 0.468 -2.418) 2.463 ======================= Grid point 51 (22/36) ======================= q-point: ( 0.17 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 3.025 -6.783 4.183) 8.524 0.536 ( 3.025 6.783 4.183) 8.524 0.775 ( 1.831 -4.705 0.716) 5.100 0.775 ( 1.831 4.705 0.716) 5.100 0.833 ( -4.143 -1.871 0.246) 4.552 0.833 ( -4.143 1.871 0.246) 4.552 0.951 ( 0.790 -1.056 -2.184) 2.551 0.951 ( 0.790 1.056 -2.184) 2.551 0.997 ( 0.080 -3.081 -0.003) 3.082 0.997 ( 0.080 3.081 -0.003) 3.082 1.111 ( -1.093 -2.219 0.744) 2.583 1.111 ( -1.093 2.219 0.744) 2.583 1.199 ( -0.695 -2.907 9.807) 10.252 1.199 ( -0.695 2.907 9.807) 10.252 1.271 ( 2.088 -6.578 4.229) 8.094 1.271 ( 2.088 6.578 4.229) 8.094 1.371 ( -0.176 -0.871 3.507) 3.618 1.371 ( -0.176 0.871 3.507) 3.618 1.410 ( -1.158 -4.698 0.725) 4.893 1.410 ( -1.158 4.698 0.725) 4.893 1.511 ( 2.481 -1.468 3.020) 4.175 1.511 ( 2.481 1.468 3.020) 4.175 1.546 ( 3.053 -3.414 1.853) 4.940 1.546 ( 3.053 3.414 1.853) 4.940 1.645 ( 1.448 -2.549 3.448) 4.525 1.645 ( 1.448 2.549 3.448) 4.525 1.664 ( 1.394 -1.400 -0.502) 2.038 1.664 ( 1.394 1.400 -0.502) 2.038 1.706 ( 0.604 -2.184 -1.587) 2.766 1.706 ( 0.604 2.184 -1.587) 2.766 1.774 ( -0.621 -0.991 -0.666) 1.345 1.774 ( -0.621 0.991 -0.666) 1.345 1.878 ( -1.733 -1.010 0.745) 2.139 1.878 ( -1.733 1.010 0.745) 2.139 1.927 ( -0.640 -3.653 1.851) 4.145 1.927 ( -0.640 3.653 1.851) 4.145 1.994 ( -2.230 -3.060 2.006) 4.285 1.994 ( -2.230 3.060 2.006) 4.285 2.204 ( 1.288 -1.450 1.917) 2.727 2.204 ( 1.288 1.450 1.917) 2.727 2.307 ( 0.089 -0.536 -2.282) 2.346 2.307 ( 0.089 0.536 -2.282) 2.346 2.398 ( -2.013 -0.909 -2.223) 3.133 2.398 ( -2.013 0.909 -2.223) 3.133 2.523 ( -2.582 -0.435 -1.139) 2.855 2.523 ( -2.582 0.435 -1.139) 2.855 2.689 ( 0.981 -2.358 -8.841) 9.202 2.689 ( 0.981 2.358 -8.841) 9.202 2.829 ( 0.264 -0.769 10.269) 10.302 2.829 ( 0.264 0.769 10.269) 10.302 3.442 ( 0.312 -1.612 -17.264) 17.342 3.442 ( 0.312 1.612 -17.264) 17.342 3.527 ( -0.553 -0.119 3.286) 3.334 3.527 ( -0.553 0.119 3.286) 3.334 3.550 ( -0.309 -0.198 5.818) 5.829 3.550 ( -0.309 0.198 5.818) 5.829 3.643 ( -0.068 -0.388 -0.897) 0.980 3.643 ( -0.068 0.388 -0.897) 0.980 3.703 ( -0.203 -0.758 -2.282) 2.413 3.703 ( -0.203 0.758 -2.282) 2.413 3.717 ( -0.120 -0.149 0.848) 0.869 3.717 ( -0.120 0.149 0.848) 0.869 3.759 ( -0.085 -0.816 -0.744) 1.107 3.759 ( -0.085 0.816 -0.744) 1.107 3.780 ( -0.313 -0.697 -1.040) 1.291 3.780 ( -0.313 0.697 -1.040) 1.291 3.809 ( -0.299 -0.215 -0.046) 0.371 3.809 ( -0.299 0.215 -0.046) 0.371 3.878 ( 0.969 -0.122 -1.327) 1.648 3.878 ( 0.969 0.122 -1.327) 1.648 4.020 ( 0.201 -0.115 -4.456) 4.462 4.020 ( 0.201 0.115 -4.456) 4.462 4.149 ( 0.161 -1.306 2.711) 3.013 4.149 ( 0.161 1.306 2.711) 3.013 4.228 ( 0.168 -0.693 -0.247) 0.755 4.228 ( 0.168 0.693 -0.247) 0.755 4.421 ( -0.033 -1.044 0.597) 1.203 4.421 ( -0.033 1.044 0.597) 1.203 4.448 ( 0.135 -0.828 -0.492) 0.973 4.448 ( 0.135 0.828 -0.492) 0.973 4.501 ( 0.129 -0.268 0.945) 0.991 4.501 ( 0.129 0.268 0.945) 0.991 4.534 ( 0.249 -0.661 -0.596) 0.924 4.534 ( 0.249 0.661 -0.596) 0.924 4.770 ( 0.151 -0.890 5.045) 5.125 4.770 ( 0.151 0.890 5.045) 5.125 4.988 ( 0.409 -0.923 -4.891) 4.994 4.988 ( 0.409 0.923 -4.891) 4.994 5.107 ( 0.279 -0.219 1.374) 1.419 5.107 ( 0.279 0.219 1.374) 1.419 5.170 ( 0.794 -0.591 -1.925) 2.164 5.170 ( 0.794 0.591 -1.925) 2.164 5.294 ( -0.081 -0.378 0.567) 0.687 5.294 ( -0.081 0.378 0.567) 0.687 5.343 ( -0.024 -1.143 -1.173) 1.638 5.343 ( -0.024 1.143 -1.173) 1.638 5.387 ( 0.047 -1.506 2.148) 2.623 5.387 ( 0.047 1.506 2.148) 2.623 5.439 ( -0.163 -1.077 -0.457) 1.182 5.439 ( -0.163 1.077 -0.457) 1.182 6.133 ( -0.377 -1.221 2.651) 2.943 6.133 ( -0.377 1.221 2.651) 2.943 6.235 ( 0.177 -1.444 -1.787) 2.305 6.235 ( 0.177 1.444 -1.787) 2.305 7.273 ( 0.106 -1.137 0.057) 1.143 7.273 ( 0.106 1.137 0.057) 1.143 7.290 ( 0.079 -1.481 -0.873) 1.720 7.290 ( 0.079 1.481 -0.873) 1.720 7.527 ( -0.330 -2.054 1.652) 2.657 7.527 ( -0.330 2.054 1.652) 2.657 7.592 ( -0.007 -1.113 -1.291) 1.705 7.592 ( -0.007 1.113 -1.291) 1.705 8.980 ( 0.134 -0.216 1.829) 1.846 8.980 ( 0.134 0.216 1.829) 1.846 9.089 ( 0.131 -1.275 -3.239) 3.484 9.089 ( 0.131 1.275 -3.239) 3.484 9.601 ( -0.211 -0.543 1.771) 1.865 9.601 ( -0.211 0.543 1.771) 1.865 9.635 ( 0.203 -0.213 0.091) 0.308 9.635 ( 0.203 0.213 0.091) 0.308 9.678 ( -0.230 -0.215 -0.080) 0.325 9.678 ( -0.230 0.215 -0.080) 0.325 9.698 ( 0.425 -0.459 -0.625) 0.884 9.698 ( 0.425 0.459 -0.625) 0.884 10.053 ( 0.074 -0.341 3.553) 3.571 10.053 ( 0.074 0.341 3.553) 3.571 10.215 ( 0.703 -0.884 -3.508) 3.685 10.215 ( 0.703 0.884 -3.508) 3.685 10.724 ( -0.291 -0.069 7.468) 7.474 10.724 ( -0.291 0.069 7.468) 7.474 10.771 ( 0.083 -0.734 0.931) 1.188 10.771 ( 0.083 0.734 0.931) 1.188 10.821 ( 0.145 -0.649 -0.828) 1.062 10.821 ( 0.145 0.649 -0.828) 1.062 11.037 ( -0.056 -2.354 1.276) 2.678 11.037 ( -0.056 2.354 1.276) 2.678 11.083 ( -0.168 -1.845 -2.909) 3.449 11.083 ( -0.168 1.845 -2.909) 3.449 11.114 ( -1.114 -0.856 -7.153) 7.290 11.114 ( -1.114 0.856 -7.153) 7.290 11.839 ( -0.115 -0.292 2.714) 2.732 11.839 ( -0.115 0.292 2.714) 2.732 11.861 ( -0.014 -0.164 2.262) 2.268 11.861 ( -0.014 0.164 2.262) 2.268 11.943 ( 0.048 -0.065 -2.549) 2.550 11.943 ( 0.048 0.065 -2.549) 2.550 11.959 ( -0.072 -1.155 -1.748) 2.097 11.959 ( -0.072 1.155 -1.748) 2.097 12.081 ( 0.379 -0.144 3.974) 3.994 12.081 ( 0.379 0.144 3.974) 3.994 12.207 ( 0.220 -0.064 -2.551) 2.561 12.207 ( 0.220 0.064 -2.551) 2.561 12.286 ( 0.093 -0.121 1.696) 1.703 12.286 ( 0.093 0.121 1.696) 1.703 12.311 ( -0.066 -0.133 3.620) 3.623 12.311 ( -0.066 0.133 3.620) 3.623 12.385 ( 0.069 -0.273 -2.465) 2.481 12.385 ( 0.069 0.273 -2.465) 2.481 12.488 ( -0.256 -0.446 -5.008) 5.035 12.488 ( -0.256 0.446 -5.008) 5.035 12.650 ( -0.142 -0.293 3.928) 3.942 12.650 ( -0.142 0.293 3.928) 3.942 12.682 ( -0.189 -0.163 1.844) 1.860 12.682 ( -0.189 0.163 1.844) 1.860 12.772 ( 0.083 -0.090 -0.811) 0.821 12.772 ( 0.083 0.090 -0.811) 0.821 12.861 ( -0.233 -0.336 -2.860) 2.889 12.861 ( -0.233 0.336 -2.860) 2.889 13.148 ( 0.055 -0.091 1.043) 1.048 13.148 ( 0.055 0.091 1.043) 1.048 13.170 ( 0.123 -0.367 0.925) 1.003 13.170 ( 0.123 0.367 0.925) 1.003 13.200 ( -0.160 -0.249 -1.167) 1.204 13.200 ( -0.160 0.249 -1.167) 1.204 13.217 ( 0.235 -0.378 -1.200) 1.280 13.217 ( 0.235 0.378 -1.200) 1.280 13.429 ( -0.045 -0.134 3.304) 3.307 13.429 ( -0.045 0.134 3.304) 3.307 13.557 ( 0.105 -0.482 -2.444) 2.493 13.557 ( 0.105 0.482 -2.444) 2.493 ======================= Grid point 53 (23/36) ======================= q-point: ( 0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.188 -4.438 0.400) 4.460 0.574 ( 0.188 4.438 0.400) 4.460 0.712 ( -4.297 -4.187 -1.499) 6.184 0.712 ( -4.297 4.187 -1.499) 6.184 0.868 ( 4.060 -3.877 3.393) 6.559 0.868 ( 4.060 3.877 3.393) 6.559 0.946 ( 0.091 -2.476 5.008) 5.587 0.946 ( 0.091 2.476 5.008) 5.587 1.022 ( 1.902 -1.045 -3.050) 3.743 1.022 ( 1.902 1.045 -3.050) 3.743 1.086 ( -2.036 -3.623 4.662) 6.245 1.086 ( -2.036 3.623 4.662) 6.245 1.190 ( -0.569 -1.067 1.942) 2.288 1.190 ( -0.569 1.067 1.942) 2.288 1.321 ( 0.972 -4.769 1.966) 5.249 1.321 ( 0.972 4.769 1.966) 5.249 1.354 ( 1.486 -2.024 3.420) 4.243 1.354 ( 1.486 2.024 3.420) 4.243 1.428 ( 1.820 -4.208 3.804) 5.957 1.428 ( 1.820 4.208 3.804) 5.957 1.553 ( 0.788 -2.261 5.799) 6.274 1.553 ( 0.788 2.261 5.799) 6.274 1.581 ( 2.222 -1.097 0.172) 2.484 1.581 ( 2.222 1.097 0.172) 2.484 1.666 ( 0.287 -0.751 -0.798) 1.132 1.666 ( 0.287 0.751 -0.798) 1.132 1.687 ( -0.454 -1.853 1.069) 2.187 1.687 ( -0.454 1.853 1.069) 2.187 1.725 ( 2.538 -1.333 -0.488) 2.908 1.725 ( 2.538 1.333 -0.488) 2.908 1.781 ( 1.229 -1.098 0.607) 1.756 1.781 ( 1.229 1.098 0.607) 1.756 1.826 ( -3.200 -0.468 -1.215) 3.455 1.826 ( -3.200 0.468 -1.215) 3.455 1.906 ( -1.703 -4.433 -0.262) 4.757 1.906 ( -1.703 4.433 -0.262) 4.757 1.963 ( -0.843 -2.620 3.940) 4.806 1.963 ( -0.843 2.620 3.940) 4.806 2.231 ( 1.384 -1.385 0.348) 1.988 2.231 ( 1.384 1.385 0.348) 1.988 2.305 ( -0.380 -0.478 -0.927) 1.110 2.305 ( -0.380 0.478 -0.927) 1.110 2.364 ( -1.445 -0.814 -3.295) 3.689 2.364 ( -1.445 0.814 -3.295) 3.689 2.465 ( -3.183 -0.309 1.062) 3.370 2.465 ( -3.183 0.309 1.062) 3.370 2.703 ( 0.453 -2.281 -8.162) 8.487 2.703 ( 0.453 2.281 -8.162) 8.487 2.835 ( 0.330 -0.695 9.903) 9.933 2.835 ( 0.330 0.695 9.903) 9.933 3.448 ( 0.295 -1.918 -17.133) 17.243 3.448 ( 0.295 1.918 -17.133) 17.243 3.514 ( -0.701 -0.122 2.956) 3.040 3.514 ( -0.701 0.122 2.956) 3.040 3.546 ( -0.107 -0.226 6.201) 6.206 3.546 ( -0.107 0.226 6.201) 6.206 3.641 ( -0.081 -0.689 -1.390) 1.553 3.641 ( -0.081 0.689 -1.390) 1.553 3.699 ( -0.149 -1.034 -1.621) 1.929 3.699 ( -0.149 1.034 -1.621) 1.929 3.714 ( -0.194 -0.225 0.933) 0.979 3.714 ( -0.194 0.225 0.933) 0.979 3.758 ( -0.045 -0.607 -0.619) 0.868 3.758 ( -0.045 0.607 -0.619) 0.868 3.772 ( -0.491 -1.364 -1.019) 1.772 3.772 ( -0.491 1.364 -1.019) 1.772 3.803 ( -0.238 -0.057 -0.108) 0.268 3.803 ( -0.238 0.057 -0.108) 0.268 3.899 ( 1.082 -0.095 -1.311) 1.702 3.899 ( 1.082 0.095 -1.311) 1.702 4.023 ( 0.097 -0.045 -4.459) 4.461 4.023 ( 0.097 0.045 -4.459) 4.461 4.152 ( 0.132 -1.073 2.529) 2.750 4.152 ( 0.132 1.073 2.529) 2.750 4.231 ( 0.146 -0.592 -0.327) 0.692 4.231 ( 0.146 0.592 -0.327) 0.692 4.420 ( -0.062 -0.834 0.786) 1.148 4.420 ( -0.062 0.834 0.786) 1.148 4.451 ( 0.162 -0.491 -0.470) 0.698 4.451 ( 0.162 0.491 -0.470) 0.698 4.504 ( 0.151 -0.238 0.835) 0.882 4.504 ( 0.151 0.238 0.835) 0.882 4.539 ( 0.201 -0.800 -0.700) 1.082 4.539 ( 0.201 0.800 -0.700) 1.082 4.772 ( 0.043 -0.926 5.101) 5.185 4.772 ( 0.043 0.926 5.101) 5.185 4.997 ( 0.437 -0.620 -5.061) 5.117 4.997 ( 0.437 0.620 -5.061) 5.117 5.113 ( 0.282 -0.338 1.483) 1.547 5.113 ( 0.282 0.338 1.483) 1.547 5.184 ( 0.642 -0.206 -2.282) 2.380 5.184 ( 0.642 0.206 -2.282) 2.380 5.292 ( -0.064 -0.812 0.922) 1.230 5.292 ( -0.064 0.812 0.922) 1.230 5.341 ( -0.121 -0.509 -0.875) 1.020 5.341 ( -0.121 0.509 -0.875) 1.020 5.388 ( 0.078 -1.257 1.886) 2.268 5.388 ( 0.078 1.257 1.886) 2.268 5.437 ( -0.064 -0.478 -0.631) 0.795 5.437 ( -0.064 0.478 -0.631) 0.795 6.125 ( -0.379 -1.083 3.067) 3.275 6.125 ( -0.379 1.083 3.067) 3.275 6.239 ( 0.174 -1.317 -1.903) 2.321 6.239 ( 0.174 1.317 -1.903) 2.321 7.275 ( 0.109 -0.967 0.103) 0.978 7.275 ( 0.109 0.967 0.103) 0.978 7.293 ( 0.158 -1.203 -0.781) 1.443 7.293 ( 0.158 1.203 -0.781) 1.443 7.520 ( -0.328 -1.838 1.806) 2.598 7.520 ( -0.328 1.838 1.806) 2.598 7.592 ( -0.006 -1.174 -1.408) 1.833 7.592 ( -0.006 1.174 -1.408) 1.833 8.983 ( 0.164 -0.143 1.804) 1.817 8.983 ( 0.164 0.143 1.804) 1.817 9.092 ( 0.155 -1.172 -3.234) 3.443 9.092 ( 0.155 1.172 -3.234) 3.443 9.597 ( -0.154 -0.533 1.693) 1.781 9.597 ( -0.154 0.533 1.693) 1.781 9.638 ( 0.109 -0.090 -0.182) 0.231 9.638 ( 0.109 0.090 -0.182) 0.231 9.675 ( -0.108 -0.254 0.317) 0.421 9.675 ( -0.108 0.254 0.317) 0.421 9.705 ( 0.304 -0.390 -0.688) 0.847 9.705 ( 0.304 0.390 -0.688) 0.847 10.055 ( 0.077 -0.330 3.749) 3.765 10.055 ( 0.077 0.330 3.749) 3.765 10.230 ( 0.749 -1.395 -3.843) 4.157 10.230 ( 0.749 1.395 -3.843) 4.157 10.719 ( -0.282 -0.062 7.047) 7.053 10.719 ( -0.282 0.062 7.047) 7.053 10.772 ( 0.079 -0.547 0.915) 1.069 10.772 ( 0.079 0.547 0.915) 1.069 10.824 ( 0.145 -0.821 -0.826) 1.173 10.824 ( 0.145 0.821 -0.826) 1.173 11.036 ( -0.066 -1.920 1.232) 2.282 11.036 ( -0.066 1.920 1.232) 2.282 11.075 ( -0.672 -0.589 -6.305) 6.368 11.075 ( -0.672 0.589 -6.305) 6.368 11.095 ( -0.616 -1.581 -3.171) 3.596 11.095 ( -0.616 1.581 -3.171) 3.596 11.836 ( -0.105 -0.469 2.640) 2.683 11.836 ( -0.105 0.469 2.640) 2.683 11.860 ( 0.003 -0.193 2.149) 2.158 11.860 ( 0.003 0.193 2.149) 2.158 11.944 ( 0.016 -0.253 -2.648) 2.660 11.944 ( 0.016 0.253 -2.648) 2.660 11.958 ( -0.033 -1.004 -1.835) 2.092 11.958 ( -0.033 1.004 -1.835) 2.092 12.089 ( 0.380 -0.163 3.955) 3.977 12.089 ( 0.380 0.163 3.955) 3.977 12.211 ( 0.206 -0.085 -2.404) 2.415 12.211 ( 0.206 0.085 -2.404) 2.415 12.288 ( 0.107 -0.137 1.667) 1.676 12.288 ( 0.107 0.137 1.667) 1.676 12.310 ( -0.055 -0.171 3.612) 3.617 12.310 ( -0.055 0.171 3.612) 3.617 12.386 ( 0.015 -0.399 -2.470) 2.502 12.386 ( 0.015 0.399 -2.470) 2.502 12.483 ( -0.259 -0.258 -4.719) 4.733 12.483 ( -0.259 0.258 -4.719) 4.733 12.646 ( -0.193 -0.187 4.286) 4.295 12.646 ( -0.193 0.187 4.286) 4.295 12.680 ( -0.088 -0.132 1.567) 1.575 12.680 ( -0.088 0.132 1.567) 1.575 12.775 ( 0.134 -0.118 -0.995) 1.011 12.775 ( 0.134 0.118 -0.995) 1.011 12.855 ( -0.313 -0.323 -2.936) 2.971 12.855 ( -0.313 0.323 -2.936) 2.971 13.149 ( 0.060 -0.089 0.967) 0.973 13.149 ( 0.060 0.089 0.967) 0.973 13.172 ( 0.125 -0.524 0.944) 1.087 13.172 ( 0.125 0.524 0.944) 1.087 13.197 ( -0.146 -0.430 -1.067) 1.160 13.197 ( -0.146 0.430 -1.067) 1.160 13.222 ( 0.251 -0.585 -1.343) 1.486 13.222 ( 0.251 0.585 -1.343) 1.486 13.428 ( -0.035 -0.213 3.440) 3.447 13.428 ( -0.035 0.213 3.440) 3.447 13.559 ( 0.086 -0.533 -2.469) 2.528 13.559 ( 0.086 0.533 -2.469) 2.528 ======================= Grid point 55 (24/36) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 -4.253 -1.087) 4.390 0.559 ( 0.000 4.253 -1.087) 4.390 0.679 ( 0.000 -3.845 1.667) 4.191 0.679 ( 0.000 3.845 1.667) 4.191 0.903 ( 0.000 -1.935 -3.756) 4.225 0.903 ( 0.000 1.935 -3.756) 4.225 0.970 ( 0.000 -2.485 13.607) 13.833 0.970 ( 0.000 2.485 13.607) 13.833 1.037 ( -0.000 -0.898 -0.226) 0.926 1.037 ( 0.000 0.898 -0.226) 0.926 1.058 ( -0.000 -3.713 2.413) 4.428 1.058 ( 0.000 3.713 2.413) 4.428 1.179 ( 0.000 -2.083 -0.963) 2.295 1.179 ( 0.000 2.083 -0.963) 2.295 1.312 ( 0.000 -4.190 1.172) 4.351 1.312 ( 0.000 4.190 1.172) 4.351 1.398 ( 0.000 -3.281 3.048) 4.478 1.398 ( 0.000 3.281 3.048) 4.478 1.447 ( 0.000 -4.132 3.891) 5.676 1.447 ( 0.000 4.132 3.891) 5.676 1.550 ( 0.000 -2.926 5.409) 6.149 1.550 ( 0.000 2.926 5.409) 6.149 1.624 ( 0.000 -2.172 -0.884) 2.345 1.624 ( 0.000 2.172 -0.884) 2.345 1.648 ( -0.000 -0.499 0.163) 0.524 1.648 ( 0.000 0.499 0.163) 0.524 1.685 ( 0.000 -0.336 1.824) 1.855 1.685 ( 0.000 0.336 1.824) 1.855 1.752 ( 0.000 -0.079 -1.143) 1.146 1.752 ( 0.000 0.079 -1.143) 1.146 1.777 ( 0.000 -0.995 0.961) 1.383 1.777 ( 0.000 0.995 0.961) 1.383 1.818 ( 0.000 -0.116 -1.053) 1.059 1.818 ( 0.000 0.116 -1.053) 1.059 1.880 ( 0.000 -4.401 -2.647) 5.136 1.880 ( 0.000 4.401 -2.647) 5.136 1.957 ( 0.000 -2.624 5.062) 5.701 1.957 ( 0.000 2.624 5.062) 5.701 2.244 ( 0.000 -0.601 -0.490) 0.775 2.244 ( 0.000 0.601 -0.490) 0.775 2.300 ( 0.000 -0.428 0.237) 0.489 2.300 ( 0.000 0.428 0.237) 0.489 2.350 ( 0.000 -0.405 -3.698) 3.720 2.350 ( 0.000 0.405 -3.698) 3.720 2.431 ( 0.000 -1.084 2.271) 2.516 2.431 ( 0.000 1.084 2.271) 2.516 2.707 ( 0.000 -2.171 -7.980) 8.270 2.707 ( 0.000 2.171 -7.980) 8.270 2.838 ( 0.000 -0.528 9.733) 9.748 2.838 ( 0.000 0.528 9.733) 9.748 3.451 ( 0.000 -2.034 -17.038) 17.159 3.451 ( 0.000 2.034 -17.038) 17.159 3.507 ( 0.000 -0.085 2.895) 2.897 3.507 ( 0.000 0.085 2.895) 2.897 3.545 ( 0.000 -0.278 6.271) 6.277 3.545 ( 0.000 0.278 6.271) 6.277 3.641 ( 0.000 -0.820 -1.673) 1.863 3.641 ( 0.000 0.820 -1.673) 1.863 3.698 ( 0.000 -1.194 -1.250) 1.729 3.698 ( 0.000 1.194 -1.250) 1.729 3.712 ( 0.000 -0.304 0.968) 1.014 3.712 ( 0.000 0.304 0.968) 1.014 3.758 ( 0.000 -0.187 -0.709) 0.733 3.758 ( 0.000 0.187 -0.709) 0.733 3.766 ( 0.000 -1.753 -0.733) 1.900 3.766 ( 0.000 1.753 -0.733) 1.900 3.801 ( 0.000 -0.144 -0.150) 0.208 3.801 ( 0.000 0.144 -0.150) 0.208 3.910 ( 0.000 -0.089 -1.469) 1.472 3.910 ( 0.000 0.089 -1.469) 1.472 4.023 ( 0.000 -0.038 -4.453) 4.453 4.023 ( 0.000 0.038 -4.453) 4.453 4.153 ( 0.000 -0.953 2.436) 2.616 4.153 ( 0.000 0.953 2.436) 2.616 4.232 ( 0.000 -0.523 -0.381) 0.647 4.232 ( 0.000 0.523 -0.381) 0.647 4.419 ( 0.000 -0.696 0.889) 1.129 4.419 ( 0.000 0.696 0.889) 1.129 4.453 ( 0.000 -0.278 -0.469) 0.546 4.453 ( 0.000 0.278 -0.469) 0.546 4.506 ( 0.000 -0.215 0.770) 0.799 4.506 ( 0.000 0.215 0.770) 0.799 4.541 ( 0.000 -0.844 -0.751) 1.130 4.541 ( 0.000 0.844 -0.751) 1.130 4.773 ( 0.000 -0.844 5.187) 5.255 4.773 ( 0.000 0.844 5.187) 5.255 5.001 ( 0.000 -0.336 -5.157) 5.168 5.001 ( 0.000 0.336 -5.157) 5.168 5.116 ( 0.000 -0.401 1.514) 1.567 5.116 ( 0.000 0.401 1.514) 1.567 5.190 ( 0.000 -0.040 -2.444) 2.444 5.190 ( 0.000 0.040 -2.444) 2.444 5.292 ( 0.000 -1.019 1.112) 1.508 5.292 ( 0.000 1.019 1.112) 1.508 5.340 ( 0.000 -0.032 -0.666) 0.667 5.340 ( 0.000 0.032 -0.666) 0.667 5.389 ( 0.000 -1.129 1.761) 2.092 5.389 ( 0.000 1.129 1.761) 2.092 5.436 ( 0.000 -0.127 -0.765) 0.776 5.436 ( 0.000 0.127 -0.765) 0.776 6.121 ( 0.000 -0.974 3.270) 3.412 6.121 ( 0.000 0.974 3.270) 3.412 6.241 ( 0.000 -1.250 -1.965) 2.328 6.241 ( 0.000 1.250 -1.965) 2.328 7.276 ( 0.000 -0.876 0.128) 0.885 7.276 ( 0.000 0.876 0.128) 0.885 7.294 ( 0.000 -0.994 -0.770) 1.258 7.294 ( 0.000 0.994 -0.770) 1.258 7.517 ( 0.000 -1.725 1.885) 2.555 7.517 ( 0.000 1.725 1.885) 2.555 7.592 ( 0.000 -1.202 -1.467) 1.896 7.592 ( 0.000 1.202 -1.467) 1.896 8.985 ( 0.000 -0.000 1.796) 1.796 8.985 ( 0.000 0.000 1.796) 1.796 9.094 ( 0.000 -1.115 -3.227) 3.414 9.094 ( 0.000 1.115 -3.227) 3.414 9.596 ( 0.000 -0.520 1.664) 1.743 9.596 ( 0.000 0.520 1.664) 1.743 9.639 ( 0.000 -0.029 -0.336) 0.337 9.639 ( 0.000 0.029 -0.336) 0.337 9.674 ( 0.000 -0.273 0.518) 0.585 9.674 ( 0.000 0.273 0.518) 0.585 9.708 ( 0.000 -0.342 -0.713) 0.791 9.708 ( 0.000 0.342 -0.713) 0.791 10.056 ( 0.000 -0.321 3.854) 3.868 10.056 ( 0.000 0.321 3.854) 3.868 10.237 ( 0.000 -1.606 -4.022) 4.330 10.237 ( 0.000 1.606 -4.022) 4.330 10.716 ( 0.000 -0.066 6.834) 6.835 10.716 ( 0.000 0.066 6.834) 6.835 10.773 ( 0.000 -0.415 0.907) 0.998 10.773 ( 0.000 0.415 0.907) 0.998 10.825 ( 0.000 -0.885 -0.825) 1.210 10.825 ( 0.000 0.885 -0.825) 1.210 11.035 ( 0.000 -1.652 1.163) 2.020 11.035 ( 0.000 1.652 1.163) 2.020 11.067 ( 0.000 -0.173 -7.651) 7.653 11.067 ( 0.000 0.173 -7.651) 7.653 11.091 ( 0.000 -1.701 -1.484) 2.257 11.091 ( 0.000 1.701 -1.484) 2.257 11.835 ( 0.000 -0.542 2.609) 2.665 11.835 ( 0.000 0.542 2.609) 2.665 11.861 ( 0.000 -0.195 2.099) 2.108 11.861 ( 0.000 0.195 2.099) 2.108 11.944 ( 0.000 -0.385 -2.659) 2.687 11.944 ( 0.000 0.385 -2.659) 2.687 11.958 ( 0.000 -0.884 -1.898) 2.094 11.958 ( 0.000 0.884 -1.898) 2.094 12.092 ( 0.000 -0.166 3.944) 3.948 12.092 ( 0.000 0.166 3.944) 3.948 12.213 ( 0.000 -0.116 -2.328) 2.331 12.213 ( 0.000 0.116 -2.328) 2.331 12.289 ( 0.000 -0.145 1.644) 1.650 12.289 ( 0.000 0.145 1.644) 1.650 12.309 ( 0.000 -0.180 3.635) 3.640 12.309 ( 0.000 0.180 3.635) 3.640 12.386 ( 0.000 -0.448 -2.487) 2.527 12.386 ( 0.000 0.448 -2.487) 2.527 12.481 ( 0.000 -0.136 -4.594) 4.596 12.481 ( 0.000 0.136 -4.594) 4.596 12.644 ( 0.000 -0.088 4.414) 4.415 12.644 ( 0.000 0.088 4.414) 4.415 12.679 ( 0.000 -0.193 1.460) 1.473 12.679 ( 0.000 0.193 1.460) 1.473 12.776 ( 0.000 -0.068 -1.096) 1.099 12.776 ( 0.000 0.068 -1.096) 1.099 12.852 ( 0.000 -0.336 -2.960) 2.979 12.852 ( 0.000 0.336 -2.960) 2.979 13.149 ( 0.000 -0.093 0.930) 0.934 13.149 ( 0.000 0.093 0.930) 0.934 13.174 ( 0.000 -0.594 0.954) 1.124 13.174 ( 0.000 0.594 0.954) 1.124 13.196 ( 0.000 -0.510 -1.019) 1.140 13.196 ( 0.000 0.510 -1.019) 1.140 13.224 ( 0.000 -0.671 -1.420) 1.571 13.224 ( 0.000 0.671 -1.420) 1.571 13.428 ( 0.000 -0.245 3.511) 3.520 13.428 ( 0.000 0.245 3.511) 3.520 13.560 ( 0.000 -0.565 -2.472) 2.536 13.560 ( 0.000 0.565 -2.472) 2.536 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 0.000 -14.310) 14.310 0.510 ( 0.000 0.000 14.310) 14.310 0.628 ( 0.000 0.000 -19.135) 19.135 0.628 ( 0.000 0.000 19.135) 19.135 0.915 ( 0.000 0.000 -2.014) 2.014 0.915 ( 0.000 0.000 2.014) 2.014 0.922 ( 0.000 0.000 -1.754) 1.754 0.922 ( 0.000 0.000 1.754) 1.754 0.988 ( 0.000 0.000 -0.930) 0.930 0.988 ( 0.000 0.000 0.930) 0.930 1.110 ( 0.000 0.000 -0.799) 0.799 1.110 ( 0.000 0.000 0.799) 0.799 1.133 ( 0.000 0.000 -3.151) 3.151 1.133 ( 0.000 0.000 3.151) 3.151 1.281 ( 0.000 0.000 -3.422) 3.422 1.281 ( 0.000 0.000 3.422) 3.422 1.391 ( 0.000 0.000 -1.211) 1.211 1.391 ( 0.000 0.000 1.211) 1.211 1.440 ( 0.000 0.000 -4.495) 4.495 1.440 ( 0.000 0.000 4.495) 4.495 1.542 ( 0.000 0.000 -1.817) 1.817 1.542 ( 0.000 0.000 1.817) 1.817 1.590 ( 0.000 0.000 -2.121) 2.121 1.590 ( 0.000 0.000 2.121) 2.121 1.612 ( 0.000 0.000 -5.491) 5.491 1.612 ( 0.000 0.000 5.491) 5.491 1.636 ( 0.000 0.000 -2.975) 2.975 1.636 ( 0.000 0.000 2.975) 2.975 1.728 ( 0.000 0.000 -0.618) 0.618 1.728 ( 0.000 0.000 0.618) 0.618 1.755 ( 0.000 0.000 -2.922) 2.922 1.755 ( 0.000 0.000 2.922) 2.922 1.905 ( 0.000 0.000 -0.378) 0.378 1.905 ( 0.000 0.000 0.378) 0.378 2.020 ( 0.000 0.000 -2.436) 2.436 2.020 ( 0.000 0.000 2.436) 2.436 2.217 ( 0.000 0.000 -4.319) 4.319 2.217 ( 0.000 0.000 4.319) 4.319 2.230 ( 0.000 0.000 -11.773) 11.773 2.230 ( 0.000 0.000 11.773) 11.773 2.292 ( 0.000 0.000 -13.988) 13.988 2.292 ( 0.000 0.000 13.988) 13.988 2.295 ( 0.000 0.000 -5.744) 5.744 2.295 ( 0.000 0.000 5.744) 5.744 2.497 ( 0.000 0.000 -0.313) 0.313 2.497 ( 0.000 0.000 0.313) 0.313 2.565 ( 0.000 0.000 -3.930) 3.930 2.565 ( 0.000 0.000 3.930) 3.930 3.089 ( 0.000 0.000 -16.735) 16.735 3.089 ( 0.000 0.000 16.735) 16.735 3.120 ( 0.000 0.000 -19.967) 19.967 3.120 ( 0.000 0.000 19.967) 19.967 3.587 ( 0.000 0.000 -1.965) 1.965 3.587 ( 0.000 0.000 1.965) 1.965 3.608 ( 0.000 0.000 -3.558) 3.558 3.608 ( 0.000 0.000 3.558) 3.558 3.653 ( 0.000 0.000 -2.600) 2.600 3.653 ( 0.000 0.000 2.600) 2.600 3.669 ( 0.000 0.000 -2.698) 2.698 3.669 ( 0.000 0.000 2.698) 2.698 3.698 ( 0.000 0.000 -2.681) 2.681 3.698 ( 0.000 0.000 2.681) 2.681 3.750 ( 0.000 0.000 -2.333) 2.333 3.750 ( 0.000 0.000 2.333) 2.333 3.778 ( 0.000 0.000 -2.735) 2.735 3.778 ( 0.000 0.000 2.735) 2.735 3.784 ( 0.000 0.000 -0.737) 0.737 3.784 ( 0.000 0.000 0.737) 0.737 3.917 ( 0.000 0.000 -5.923) 5.923 3.917 ( 0.000 0.000 5.923) 5.923 3.923 ( 0.000 0.000 -6.303) 6.303 3.923 ( 0.000 0.000 6.303) 6.303 4.175 ( 0.000 0.000 -2.702) 2.702 4.175 ( 0.000 0.000 2.702) 2.702 4.233 ( 0.000 0.000 -1.631) 1.631 4.233 ( 0.000 0.000 1.631) 1.631 4.394 ( 0.000 0.000 -0.612) 0.612 4.394 ( 0.000 0.000 0.612) 0.612 4.471 ( 0.000 0.000 -0.833) 0.833 4.471 ( 0.000 0.000 0.833) 0.833 4.515 ( 0.000 0.000 -0.340) 0.340 4.515 ( 0.000 0.000 0.340) 0.340 4.527 ( 0.000 0.000 -0.691) 0.691 4.527 ( 0.000 0.000 0.691) 0.691 4.868 ( 0.000 0.000 -6.270) 6.270 4.868 ( 0.000 0.000 6.270) 6.270 4.885 ( 0.000 0.000 -6.867) 6.867 4.885 ( 0.000 0.000 6.867) 6.867 5.125 ( 0.000 0.000 -0.978) 0.978 5.125 ( 0.000 0.000 0.978) 0.978 5.140 ( 0.000 0.000 -2.713) 2.713 5.140 ( 0.000 0.000 2.713) 2.713 5.316 ( 0.000 0.000 -1.090) 1.090 5.316 ( 0.000 0.000 1.090) 1.090 5.325 ( 0.000 0.000 -2.554) 2.554 5.325 ( 0.000 0.000 2.554) 2.554 5.351 ( 0.000 0.000 -2.031) 2.031 5.351 ( 0.000 0.000 2.031) 2.031 5.467 ( 0.000 0.000 -1.199) 1.199 5.467 ( 0.000 0.000 1.199) 1.199 6.151 ( 0.000 0.000 -2.972) 2.972 6.151 ( 0.000 0.000 2.972) 2.972 6.228 ( 0.000 0.000 -3.191) 3.191 6.228 ( 0.000 0.000 3.191) 3.191 7.240 ( 0.000 0.000 -0.312) 0.312 7.240 ( 0.000 0.000 0.312) 0.312 7.317 ( 0.000 0.000 -0.516) 0.516 7.317 ( 0.000 0.000 0.516) 0.516 7.512 ( 0.000 0.000 -2.680) 2.680 7.512 ( 0.000 0.000 2.680) 2.680 7.598 ( 0.000 0.000 -1.025) 1.025 7.598 ( 0.000 0.000 1.025) 1.025 9.004 ( 0.000 0.000 -2.374) 2.374 9.004 ( 0.000 0.000 2.374) 2.374 9.043 ( 0.000 0.000 -4.020) 4.020 9.043 ( 0.000 0.000 4.020) 4.020 9.626 ( 0.000 0.000 -1.182) 1.182 9.626 ( 0.000 0.000 1.182) 1.182 9.631 ( 0.000 0.000 -0.187) 0.187 9.631 ( 0.000 0.000 0.187) 0.187 9.683 ( 0.000 0.000 -0.501) 0.501 9.683 ( 0.000 0.000 0.501) 0.501 9.689 ( 0.000 0.000 -1.137) 1.137 9.689 ( 0.000 0.000 1.137) 1.137 10.122 ( 0.000 0.000 -4.367) 4.367 10.122 ( 0.000 0.000 4.367) 4.367 10.143 ( 0.000 0.000 -4.798) 4.798 10.143 ( 0.000 0.000 4.798) 4.798 10.771 ( 0.000 0.000 -1.189) 1.189 10.771 ( 0.000 0.000 1.189) 1.189 10.813 ( 0.000 0.000 -1.228) 1.228 10.813 ( 0.000 0.000 1.228) 1.228 10.916 ( 0.000 0.000 -10.912) 10.912 10.916 ( 0.000 0.000 10.912) 10.912 10.923 ( 0.000 0.000 -11.302) 11.302 10.923 ( 0.000 0.000 11.302) 11.302 10.994 ( 0.000 0.000 -1.604) 1.604 10.994 ( 0.000 0.000 1.604) 1.604 11.132 ( 0.000 0.000 -1.831) 1.831 11.132 ( 0.000 0.000 1.831) 1.831 11.881 ( 0.000 0.000 -2.369) 2.369 11.881 ( 0.000 0.000 2.369) 2.369 11.887 ( 0.000 0.000 -2.313) 2.313 11.887 ( 0.000 0.000 2.313) 2.313 11.916 ( 0.000 0.000 -1.317) 1.317 11.916 ( 0.000 0.000 1.317) 1.317 11.939 ( 0.000 0.000 -3.228) 3.228 11.939 ( 0.000 0.000 3.228) 3.228 12.148 ( 0.000 0.000 -3.817) 3.817 12.148 ( 0.000 0.000 3.817) 3.817 12.150 ( 0.000 0.000 -3.420) 3.420 12.150 ( 0.000 0.000 3.420) 3.420 12.327 ( 0.000 0.000 -2.459) 2.459 12.327 ( 0.000 0.000 2.459) 2.459 12.332 ( 0.000 0.000 -2.986) 2.986 12.332 ( 0.000 0.000 2.986) 2.986 12.388 ( 0.000 0.000 -4.789) 4.789 12.388 ( 0.000 0.000 4.789) 4.789 12.390 ( 0.000 0.000 -4.492) 4.492 12.390 ( 0.000 0.000 4.492) 4.492 12.698 ( 0.000 0.000 -0.328) 0.328 12.698 ( 0.000 0.000 0.328) 0.328 12.712 ( 0.000 0.000 -0.778) 0.778 12.712 ( 0.000 0.000 0.778) 0.778 12.785 ( 0.000 0.000 -3.517) 3.517 12.785 ( 0.000 0.000 3.517) 3.517 12.804 ( 0.000 0.000 -4.328) 4.328 12.804 ( 0.000 0.000 4.328) 4.328 13.170 ( 0.000 0.000 -1.658) 1.658 13.170 ( 0.000 0.000 1.658) 1.658 13.172 ( 0.000 0.000 -1.310) 1.310 13.172 ( 0.000 0.000 1.310) 1.310 13.184 ( 0.000 0.000 -1.396) 1.396 13.184 ( 0.000 0.000 1.396) 1.396 13.201 ( 0.000 0.000 -0.681) 0.681 13.201 ( 0.000 0.000 0.681) 0.681 13.489 ( 0.000 0.000 -3.492) 3.492 13.489 ( 0.000 0.000 3.492) 3.492 13.505 ( 0.000 0.000 -4.112) 4.112 13.505 ( 0.000 0.000 4.112) 4.112 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -1.601 0.000 -9.489) 9.623 0.490 ( -1.601 0.000 9.489) 9.623 0.648 ( 1.909 0.000 -18.747) 18.844 0.648 ( 1.909 0.000 18.747) 18.844 0.834 ( -4.272 0.000 -2.468) 4.933 0.834 ( -4.272 0.000 2.468) 4.933 0.968 ( 0.847 0.000 -2.659) 2.790 0.968 ( 0.847 0.000 2.659) 2.790 1.015 ( 1.942 0.000 -7.279) 7.533 1.015 ( 1.942 0.000 7.279) 7.533 1.072 ( -2.737 0.000 -1.736) 3.241 1.072 ( -2.737 0.000 1.736) 3.241 1.169 ( 2.877 0.000 -3.810) 4.774 1.169 ( 2.877 0.000 3.810) 4.774 1.255 ( -0.363 0.000 -6.629) 6.639 1.255 ( -0.363 0.000 6.629) 6.639 1.419 ( 1.014 0.000 -0.585) 1.170 1.419 ( 1.014 0.000 0.585) 1.170 1.472 ( 3.109 0.000 -2.082) 3.741 1.472 ( 3.109 0.000 2.082) 3.741 1.520 ( -2.031 0.000 -0.129) 2.035 1.520 ( -2.031 0.000 0.129) 2.035 1.563 ( -1.156 0.000 -1.380) 1.800 1.563 ( -1.156 0.000 1.380) 1.800 1.638 ( 1.593 0.000 -5.991) 6.199 1.638 ( 1.593 0.000 5.991) 6.199 1.681 ( 4.192 0.000 -0.025) 4.192 1.681 ( 4.192 0.000 0.025) 4.192 1.740 ( 0.693 0.000 -0.315) 0.761 1.740 ( 0.693 0.000 0.315) 0.761 1.756 ( 0.395 0.000 -3.263) 3.287 1.756 ( 0.395 0.000 3.263) 3.287 1.893 ( -1.346 0.000 -1.505) 2.019 1.893 ( -1.346 0.000 1.505) 2.019 2.004 ( -1.779 0.000 -3.326) 3.772 2.004 ( -1.779 0.000 3.326) 3.772 2.190 ( -2.174 0.000 -8.884) 9.146 2.190 ( -2.174 0.000 8.884) 9.146 2.234 ( -0.218 0.000 -6.921) 6.924 2.234 ( -0.218 0.000 6.921) 6.924 2.271 ( -1.737 0.000 -11.860) 11.987 2.271 ( -1.737 0.000 11.860) 11.987 2.290 ( -0.469 0.000 -5.259) 5.280 2.290 ( -0.469 0.000 5.259) 5.280 2.508 ( 0.895 0.000 -2.336) 2.501 2.508 ( 0.895 0.000 2.336) 2.501 2.569 ( 0.221 0.000 -5.868) 5.873 2.569 ( 0.221 0.000 5.868) 5.873 3.077 ( -0.800 0.000 -17.274) 17.292 3.077 ( -0.800 0.000 17.274) 17.292 3.131 ( 0.791 0.000 -19.910) 19.926 3.131 ( 0.791 0.000 19.910) 19.926 3.583 ( -0.461 0.000 -2.311) 2.357 3.583 ( -0.461 0.000 2.311) 2.357 3.600 ( -0.718 0.000 -3.749) 3.817 3.600 ( -0.718 0.000 3.749) 3.817 3.647 ( -0.577 0.000 -2.461) 2.528 3.647 ( -0.577 0.000 2.461) 2.528 3.672 ( 0.265 0.000 -2.712) 2.725 3.672 ( 0.265 0.000 2.712) 2.725 3.698 ( 0.006 0.000 -2.534) 2.534 3.698 ( 0.006 0.000 2.534) 2.534 3.752 ( 0.135 0.000 -2.275) 2.279 3.752 ( 0.135 0.000 2.275) 2.279 3.778 ( 0.002 0.000 -2.205) 2.205 3.778 ( 0.002 0.000 2.205) 2.205 3.788 ( 0.254 0.000 -0.649) 0.697 3.788 ( 0.254 0.000 0.649) 0.697 3.921 ( 0.414 0.000 -5.560) 5.575 3.921 ( 0.414 0.000 5.560) 5.575 3.928 ( 0.396 0.000 -6.056) 6.069 3.928 ( 0.396 0.000 6.056) 6.069 4.180 ( 0.514 0.000 -2.574) 2.625 4.180 ( 0.514 0.000 2.574) 2.625 4.232 ( -0.142 0.000 -1.683) 1.689 4.232 ( -0.142 0.000 1.683) 1.689 4.399 ( 0.513 0.000 -0.676) 0.849 4.399 ( 0.513 0.000 0.676) 0.849 4.471 ( -0.094 0.000 -0.879) 0.884 4.471 ( -0.094 0.000 0.879) 0.884 4.516 ( 0.025 0.000 -0.250) 0.251 4.516 ( 0.025 0.000 0.250) 0.251 4.528 ( 0.026 0.000 -0.901) 0.901 4.528 ( 0.026 0.000 0.901) 0.901 4.871 ( 0.340 0.000 -6.447) 6.456 4.871 ( 0.340 0.000 6.447) 6.456 4.889 ( 0.319 0.000 -6.548) 6.556 4.889 ( 0.319 0.000 6.548) 6.556 5.133 ( 0.767 0.000 -1.442) 1.633 5.133 ( 0.767 0.000 1.442) 1.633 5.145 ( 0.486 0.000 -2.583) 2.628 5.145 ( 0.486 0.000 2.583) 2.628 5.315 ( -0.667 0.000 -2.319) 2.413 5.315 ( -0.667 0.000 2.319) 2.413 5.324 ( 0.565 0.000 -1.214) 1.340 5.324 ( 0.565 0.000 1.214) 1.340 5.358 ( 0.708 0.000 -2.263) 2.371 5.358 ( 0.708 0.000 2.263) 2.371 5.460 ( -0.689 0.000 -1.067) 1.270 5.460 ( -0.689 0.000 1.067) 1.270 6.152 ( 0.137 0.000 -3.100) 3.103 6.152 ( 0.137 0.000 3.100) 3.103 6.226 ( -0.171 0.000 -3.347) 3.352 6.226 ( -0.171 0.000 3.347) 3.352 7.245 ( 0.561 0.000 -0.099) 0.570 7.245 ( 0.561 0.000 0.099) 0.570 7.316 ( -0.075 0.000 -0.573) 0.577 7.316 ( -0.075 0.000 0.573) 0.577 7.511 ( -0.131 0.000 -2.613) 2.617 7.511 ( -0.131 0.000 2.613) 2.617 7.596 ( -0.244 0.000 -1.187) 1.211 7.596 ( -0.244 0.000 1.187) 1.211 9.007 ( 0.280 0.000 -2.369) 2.386 9.007 ( 0.280 0.000 2.369) 2.386 9.043 ( 0.043 0.000 -4.016) 4.017 9.043 ( 0.043 0.000 4.016) 4.017 9.624 ( -0.128 0.000 -1.322) 1.328 9.624 ( -0.128 0.000 1.322) 1.328 9.632 ( 0.105 0.000 -0.156) 0.188 9.632 ( 0.105 0.000 0.156) 0.188 9.681 ( -0.113 0.000 -0.457) 0.471 9.681 ( -0.113 0.000 0.457) 0.471 9.691 ( 0.172 0.000 -0.935) 0.950 9.691 ( 0.172 0.000 0.935) 0.950 10.120 ( -0.102 0.000 -4.361) 4.362 10.120 ( -0.102 0.000 4.361) 4.362 10.151 ( 0.757 0.000 -5.310) 5.363 10.151 ( 0.757 0.000 5.310) 5.363 10.773 ( 0.168 0.000 -1.120) 1.132 10.773 ( 0.168 0.000 1.120) 1.132 10.811 ( -0.225 0.000 -1.091) 1.114 10.811 ( -0.225 0.000 1.091) 1.114 10.909 ( -0.675 0.000 -10.870) 10.891 10.909 ( -0.675 0.000 10.870) 10.891 10.916 ( -0.647 0.000 -10.826) 10.846 10.916 ( -0.647 0.000 10.826) 10.846 10.999 ( 0.526 0.000 -1.524) 1.612 10.999 ( 0.526 0.000 1.524) 1.612 11.127 ( -0.505 0.000 -1.809) 1.879 11.127 ( -0.505 0.000 1.809) 1.879 11.877 ( -0.373 0.000 -1.991) 2.025 11.877 ( -0.373 0.000 1.991) 2.025 11.889 ( 0.225 0.000 -2.113) 2.125 11.889 ( 0.225 0.000 2.113) 2.125 11.912 ( -0.326 0.000 -1.541) 1.575 11.912 ( -0.326 0.000 1.541) 1.575 11.938 ( -0.144 0.000 -3.236) 3.239 11.938 ( -0.144 0.000 3.236) 3.239 12.149 ( 0.171 0.000 -3.689) 3.693 12.149 ( 0.171 0.000 3.689) 3.693 12.155 ( 0.452 0.000 -3.425) 3.454 12.155 ( 0.452 0.000 3.425) 3.454 12.327 ( 0.086 0.000 -2.471) 2.473 12.327 ( 0.086 0.000 2.471) 2.473 12.334 ( 0.161 0.000 -2.951) 2.955 12.334 ( 0.161 0.000 2.951) 2.955 12.386 ( -0.144 0.000 -4.351) 4.354 12.386 ( -0.144 0.000 4.351) 4.354 12.392 ( 0.057 0.000 -4.630) 4.630 12.392 ( 0.057 0.000 4.630) 4.630 12.696 ( -0.163 0.000 -0.323) 0.361 12.696 ( -0.163 0.000 0.323) 0.361 12.709 ( -0.235 0.000 -0.873) 0.904 12.709 ( -0.235 0.000 0.873) 0.904 12.785 ( -0.127 0.000 -3.577) 3.579 12.785 ( -0.127 0.000 3.577) 3.579 12.801 ( -0.231 0.000 -4.106) 4.112 12.801 ( -0.231 0.000 4.106) 4.112 13.168 ( -0.174 0.000 -1.457) 1.467 13.168 ( -0.174 0.000 1.457) 1.467 13.174 ( 0.122 0.000 -1.422) 1.427 13.174 ( 0.122 0.000 1.422) 1.427 13.183 ( -0.089 0.000 -1.322) 1.325 13.183 ( -0.089 0.000 1.322) 1.325 13.205 ( 0.414 0.000 -0.907) 0.997 13.205 ( 0.414 0.000 0.907) 0.997 13.489 ( -0.027 0.000 -3.598) 3.598 13.489 ( -0.027 0.000 3.598) 3.598 13.507 ( 0.162 0.000 -4.134) 4.138 13.507 ( 0.162 0.000 4.134) 4.138 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -1.069 0.000 -0.337) 1.121 0.465 ( -1.069 0.000 0.337) 1.121 0.668 ( -0.602 0.000 -14.390) 14.403 0.668 ( -0.602 0.000 14.390) 14.403 0.797 ( 0.856 0.000 -5.795) 5.858 0.797 ( 0.856 0.000 5.795) 5.858 0.962 ( -2.188 0.000 -7.208) 7.533 0.962 ( -2.188 0.000 7.208) 7.533 0.977 ( -1.581 0.000 -4.174) 4.463 0.977 ( -1.581 0.000 4.174) 4.463 1.097 ( 2.411 0.000 -5.395) 5.909 1.097 ( 2.411 0.000 5.395) 5.909 1.219 ( 1.994 0.000 -3.674) 4.180 1.219 ( 1.994 0.000 3.674) 4.180 1.277 ( 2.151 0.000 -8.700) 8.962 1.277 ( 2.151 0.000 8.700) 8.962 1.416 ( -1.240 0.000 -0.618) 1.385 1.416 ( -1.240 0.000 0.618) 1.385 1.486 ( -0.961 0.000 -7.031) 7.097 1.486 ( -0.961 0.000 7.031) 7.097 1.527 ( 2.854 0.000 -3.033) 4.165 1.527 ( 2.854 0.000 3.033) 4.165 1.571 ( 1.689 0.000 -1.292) 2.126 1.571 ( 1.689 0.000 1.292) 2.126 1.670 ( 1.544 0.000 -5.008) 5.241 1.670 ( 1.544 0.000 5.008) 5.241 1.712 ( -2.530 0.000 -2.376) 3.471 1.712 ( -2.530 0.000 2.376) 3.471 1.759 ( 2.219 0.000 -0.421) 2.258 1.759 ( 2.219 0.000 0.421) 2.258 1.791 ( 3.356 0.000 -0.328) 3.372 1.791 ( 3.356 0.000 0.328) 3.372 1.857 ( -2.400 0.000 -2.759) 3.657 1.857 ( -2.400 0.000 2.759) 3.657 1.959 ( -2.748 0.000 -4.994) 5.700 1.959 ( -2.748 0.000 4.994) 5.700 2.157 ( -1.001 0.000 -10.213) 10.262 2.157 ( -1.001 0.000 10.213) 10.262 2.209 ( -2.090 0.000 -6.977) 7.283 2.209 ( -2.090 0.000 6.977) 7.283 2.255 ( -0.058 0.000 -6.699) 6.700 2.255 ( -0.058 0.000 6.699) 6.700 2.281 ( -0.457 0.000 -5.848) 5.866 2.281 ( -0.457 0.000 5.848) 5.866 2.522 ( 0.544 0.000 -5.105) 5.133 2.522 ( 0.544 0.000 5.105) 5.133 2.569 ( -0.276 0.000 -9.033) 9.038 2.569 ( -0.276 0.000 9.033) 9.038 3.067 ( -0.253 0.000 -17.315) 17.317 3.067 ( -0.253 0.000 17.315) 17.317 3.143 ( 0.496 0.000 -20.411) 20.417 3.143 ( 0.496 0.000 20.411) 20.417 3.573 ( -0.556 0.000 -2.970) 3.022 3.573 ( -0.556 0.000 2.970) 3.022 3.588 ( -0.447 0.000 -4.449) 4.472 3.588 ( -0.447 0.000 4.449) 4.472 3.634 ( -0.743 0.000 -2.567) 2.672 3.634 ( -0.743 0.000 2.567) 2.672 3.677 ( 0.256 0.000 -2.925) 2.937 3.677 ( 0.256 0.000 2.925) 2.937 3.698 ( 0.002 0.000 -2.234) 2.234 3.698 ( 0.002 0.000 2.234) 2.234 3.754 ( 0.093 0.000 -2.425) 2.426 3.754 ( 0.093 0.000 2.425) 2.426 3.779 ( 0.165 0.000 -1.578) 1.587 3.779 ( 0.165 0.000 1.578) 1.587 3.790 ( -0.024 0.000 -0.720) 0.720 3.790 ( -0.024 0.000 0.720) 0.720 3.929 ( 0.382 0.000 -4.844) 4.859 3.929 ( 0.382 0.000 4.844) 4.859 3.934 ( 0.255 0.000 -5.477) 5.483 3.934 ( 0.255 0.000 5.477) 5.483 4.191 ( 0.627 0.000 -2.306) 2.390 4.191 ( 0.627 0.000 2.306) 2.390 4.228 ( -0.265 0.000 -1.804) 1.824 4.228 ( -0.265 0.000 1.804) 1.824 4.410 ( 0.612 0.000 -0.810) 1.015 4.410 ( 0.612 0.000 0.810) 1.015 4.467 ( -0.224 0.000 -0.849) 0.878 4.467 ( -0.224 0.000 0.849) 0.878 4.516 ( 0.028 0.000 -0.082) 0.086 4.516 ( 0.028 0.000 0.082) 0.086 4.528 ( -0.022 0.000 -1.286) 1.286 4.528 ( -0.022 0.000 1.286) 1.286 4.879 ( 0.399 0.000 -6.688) 6.700 4.879 ( 0.399 0.000 6.688) 6.700 4.893 ( 0.114 0.000 -5.697) 5.698 4.893 ( 0.114 0.000 5.697) 5.698 5.147 ( 0.631 0.000 -2.238) 2.325 5.147 ( 0.631 0.000 2.238) 2.325 5.156 ( 0.645 0.000 -2.139) 2.235 5.156 ( 0.645 0.000 2.139) 2.235 5.298 ( -0.947 0.000 -2.457) 2.633 5.298 ( -0.947 0.000 2.457) 2.633 5.339 ( 0.870 0.000 -0.878) 1.236 5.339 ( 0.870 0.000 0.878) 1.236 5.372 ( 0.657 0.000 -2.526) 2.610 5.372 ( 0.657 0.000 2.526) 2.610 5.445 ( -0.840 0.000 -0.859) 1.201 5.445 ( -0.840 0.000 0.859) 1.201 6.155 ( 0.161 0.000 -3.342) 3.346 6.155 ( 0.161 0.000 3.342) 3.346 6.222 ( -0.214 0.000 -3.685) 3.691 6.222 ( -0.214 0.000 3.685) 3.691 7.257 ( 0.610 0.000 -0.317) 0.687 7.257 ( 0.610 0.000 0.317) 0.687 7.314 ( -0.107 0.000 -0.678) 0.686 7.314 ( -0.107 0.000 0.678) 0.686 7.508 ( -0.142 0.000 -2.478) 2.483 7.508 ( -0.142 0.000 2.478) 2.483 7.591 ( -0.241 0.000 -1.515) 1.534 7.591 ( -0.241 0.000 1.515) 1.534 9.013 ( 0.348 0.000 -2.347) 2.373 9.013 ( 0.348 0.000 2.347) 2.373 9.044 ( 0.027 0.000 -4.033) 4.034 9.044 ( 0.027 0.000 4.033) 4.034 9.622 ( -0.079 0.000 -1.494) 1.496 9.622 ( -0.079 0.000 1.494) 1.496 9.634 ( 0.093 0.000 -0.159) 0.184 9.634 ( 0.093 0.000 0.159) 0.184 9.679 ( -0.055 0.000 -0.589) 0.592 9.679 ( -0.055 0.000 0.589) 0.592 9.694 ( 0.072 0.000 -0.862) 0.865 9.694 ( 0.072 0.000 0.862) 0.865 10.120 ( 0.087 0.000 -4.461) 4.461 10.120 ( 0.087 0.000 4.461) 4.461 10.165 ( 0.646 0.000 -6.183) 6.216 10.165 ( 0.646 0.000 6.183) 6.216 10.777 ( 0.242 0.000 -1.016) 1.045 10.777 ( 0.242 0.000 1.016) 1.045 10.805 ( -0.371 0.000 -0.623) 0.725 10.805 ( -0.371 0.000 0.623) 0.725 10.896 ( -0.642 0.000 -10.587) 10.606 10.896 ( -0.642 0.000 10.587) 10.606 10.904 ( -0.619 0.000 -9.641) 9.661 10.904 ( -0.619 0.000 9.641) 9.661 11.011 ( 0.674 0.000 -1.469) 1.617 11.011 ( 0.674 0.000 1.469) 1.617 11.116 ( -0.637 0.000 -1.776) 1.887 11.116 ( -0.637 0.000 1.776) 1.887 11.870 ( -0.317 0.000 -1.881) 1.908 11.870 ( -0.317 0.000 1.881) 1.908 11.894 ( 0.217 0.000 -2.339) 2.349 11.894 ( 0.217 0.000 2.339) 2.349 11.907 ( -0.128 0.000 -1.646) 1.651 11.907 ( -0.128 0.000 1.646) 1.651 11.935 ( -0.171 0.000 -3.272) 3.277 11.935 ( -0.171 0.000 3.272) 3.277 12.153 ( 0.212 0.000 -3.574) 3.581 12.153 ( 0.212 0.000 3.574) 3.581 12.164 ( 0.395 0.000 -3.297) 3.321 12.164 ( 0.395 0.000 3.297) 3.321 12.330 ( 0.117 0.000 -2.464) 2.466 12.330 ( 0.117 0.000 2.464) 2.466 12.337 ( 0.105 0.000 -2.816) 2.818 12.337 ( 0.105 0.000 2.816) 2.818 12.384 ( -0.082 0.000 -4.034) 4.035 12.384 ( -0.082 0.000 4.034) 4.035 12.391 ( -0.131 0.000 -4.475) 4.477 12.391 ( -0.131 0.000 4.475) 4.477 12.693 ( -0.118 0.000 -0.411) 0.427 12.693 ( -0.118 0.000 0.411) 0.427 12.706 ( -0.076 0.000 -0.538) 0.544 12.706 ( -0.076 0.000 0.538) 0.544 12.780 ( -0.288 0.000 -3.441) 3.453 12.780 ( -0.288 0.000 3.441) 3.453 12.797 ( -0.181 0.000 -3.620) 3.625 12.797 ( -0.181 0.000 3.620) 3.625 13.165 ( -0.163 0.000 -1.168) 1.179 13.165 ( -0.163 0.000 1.168) 1.179 13.176 ( 0.079 0.000 -1.431) 1.433 13.176 ( 0.079 0.000 1.431) 1.433 13.182 ( -0.021 0.000 -1.299) 1.299 13.182 ( -0.021 0.000 1.299) 1.299 13.213 ( 0.384 0.000 -1.092) 1.158 13.213 ( 0.384 0.000 1.092) 1.158 13.488 ( -0.027 0.000 -3.709) 3.709 13.488 ( -0.027 0.000 3.709) 3.709 13.510 ( 0.146 0.000 -4.189) 4.191 13.510 ( 0.146 0.000 4.189) 4.191 ======================= Grid point 76 (28/36) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 0.000 0.000 -5.590) 5.590 0.454 ( 0.000 0.000 5.590) 5.590 0.653 ( 0.000 0.000 -11.886) 11.886 0.653 ( 0.000 0.000 11.886) 11.886 0.819 ( 0.000 0.000 -10.995) 10.995 0.819 ( 0.000 0.000 10.995) 10.995 0.932 ( 0.000 0.000 -8.018) 8.018 0.932 ( 0.000 0.000 8.018) 8.018 0.973 ( 0.000 0.000 -1.380) 1.380 0.973 ( 0.000 0.000 1.380) 1.380 1.117 ( 0.000 0.000 -9.363) 9.363 1.117 ( 0.000 0.000 9.363) 9.363 1.235 ( 0.000 0.000 -3.895) 3.895 1.235 ( 0.000 0.000 3.895) 3.895 1.306 ( 0.000 0.000 -7.434) 7.434 1.306 ( 0.000 0.000 7.434) 7.434 1.396 ( 0.000 0.000 -0.432) 0.432 1.396 ( 0.000 0.000 0.432) 0.432 1.482 ( 0.000 0.000 -10.255) 10.255 1.482 ( 0.000 0.000 10.255) 10.255 1.569 ( 0.000 0.000 -1.639) 1.639 1.569 ( 0.000 0.000 1.639) 1.639 1.596 ( 0.000 0.000 -1.686) 1.686 1.596 ( 0.000 0.000 1.686) 1.686 1.662 ( 0.000 0.000 -1.876) 1.876 1.662 ( 0.000 0.000 1.876) 1.876 1.685 ( 0.000 0.000 -4.538) 4.538 1.685 ( 0.000 0.000 4.538) 4.538 1.784 ( 0.000 0.000 -0.256) 0.256 1.784 ( 0.000 0.000 0.256) 0.256 1.823 ( -0.000 0.000 -2.062) 2.062 1.823 ( -0.000 0.000 2.062) 2.062 1.836 ( 0.000 0.000 -1.143) 1.143 1.836 ( 0.000 0.000 1.143) 1.143 1.926 ( 0.000 0.000 -5.986) 5.986 1.926 ( 0.000 0.000 5.986) 5.986 2.152 ( 0.000 0.000 -10.989) 10.989 2.152 ( 0.000 0.000 10.989) 10.989 2.184 ( 0.000 0.000 -6.268) 6.268 2.184 ( 0.000 0.000 6.268) 6.268 2.256 ( 0.000 0.000 -4.704) 4.704 2.256 ( 0.000 0.000 4.704) 4.704 2.276 ( 0.000 0.000 -6.844) 6.844 2.276 ( 0.000 0.000 6.844) 6.844 2.527 ( 0.000 0.000 -6.219) 6.219 2.527 ( 0.000 0.000 6.219) 6.219 2.564 ( 0.000 0.000 -10.392) 10.392 2.564 ( 0.000 0.000 10.392) 10.392 3.065 ( 0.000 0.000 -17.212) 17.212 3.065 ( 0.000 0.000 17.212) 17.212 3.148 ( 0.000 0.000 -20.664) 20.664 3.148 ( 0.000 0.000 20.664) 20.664 3.567 ( 0.000 0.000 -3.266) 3.266 3.567 ( 0.000 0.000 3.266) 3.266 3.584 ( 0.000 0.000 -5.087) 5.087 3.584 ( 0.000 0.000 5.087) 5.087 3.626 ( 0.000 0.000 -2.939) 2.939 3.626 ( 0.000 0.000 2.939) 2.939 3.680 ( 0.000 0.000 -3.107) 3.107 3.680 ( 0.000 0.000 3.107) 3.107 3.698 ( 0.000 0.000 -2.037) 2.037 3.698 ( 0.000 0.000 2.037) 2.037 3.755 ( 0.000 0.000 -2.556) 2.556 3.755 ( 0.000 0.000 2.556) 2.556 3.782 ( 0.000 0.000 -1.399) 1.399 3.782 ( 0.000 0.000 1.399) 1.399 3.789 ( 0.000 0.000 -0.820) 0.820 3.789 ( 0.000 0.000 0.820) 0.820 3.933 ( 0.000 0.000 -4.486) 4.486 3.933 ( 0.000 0.000 4.486) 4.486 3.937 ( 0.000 0.000 -5.173) 5.173 3.937 ( 0.000 0.000 5.173) 5.173 4.198 ( 0.000 0.000 -2.161) 2.161 4.198 ( 0.000 0.000 2.161) 2.161 4.225 ( 0.000 0.000 -1.885) 1.885 4.225 ( 0.000 0.000 1.885) 1.885 4.417 ( 0.000 0.000 -0.886) 0.886 4.417 ( 0.000 0.000 0.886) 0.886 4.465 ( 0.000 0.000 -0.783) 0.783 4.465 ( 0.000 0.000 0.783) 0.783 4.517 ( 0.000 0.000 -0.005) 0.005 4.517 ( 0.000 0.000 0.005) 0.005 4.527 ( 0.000 0.000 -1.497) 1.497 4.527 ( 0.000 0.000 1.497) 1.497 4.883 ( 0.000 0.000 -6.899) 6.899 4.883 ( 0.000 0.000 6.899) 6.899 4.894 ( 0.000 0.000 -5.107) 5.107 4.894 ( 0.000 0.000 5.107) 5.107 5.153 ( 0.000 0.000 -2.535) 2.535 5.153 ( 0.000 0.000 2.535) 2.535 5.163 ( 0.000 0.000 -1.920) 1.920 5.163 ( 0.000 0.000 1.920) 1.920 5.288 ( 0.000 0.000 -2.417) 2.417 5.288 ( 0.000 0.000 2.417) 2.417 5.349 ( 0.000 0.000 -0.886) 0.886 5.349 ( 0.000 0.000 0.886) 0.886 5.379 ( 0.000 0.000 -2.482) 2.482 5.379 ( 0.000 0.000 2.482) 2.482 5.436 ( 0.000 0.000 -0.819) 0.819 5.436 ( 0.000 0.000 0.819) 0.819 6.157 ( 0.000 0.000 -3.450) 3.450 6.157 ( 0.000 0.000 3.450) 3.450 6.220 ( 0.000 0.000 -3.870) 3.870 6.220 ( 0.000 0.000 3.870) 3.870 7.263 ( 0.000 0.000 -0.531) 0.531 7.263 ( 0.000 0.000 0.531) 0.531 7.313 ( 0.000 0.000 -0.721) 0.721 7.313 ( 0.000 0.000 0.721) 0.721 7.507 ( 0.000 0.000 -2.412) 2.412 7.507 ( 0.000 0.000 2.412) 2.412 7.588 ( 0.000 0.000 -1.681) 1.681 7.588 ( 0.000 0.000 1.681) 1.681 9.017 ( 0.000 0.000 -2.313) 2.313 9.017 ( 0.000 0.000 2.313) 2.313 9.044 ( 0.000 0.000 -4.067) 4.067 9.044 ( 0.000 0.000 4.067) 4.067 9.621 ( 0.000 0.000 -1.539) 1.539 9.621 ( 0.000 0.000 1.539) 1.539 9.635 ( 0.000 0.000 -0.171) 0.171 9.635 ( 0.000 0.000 0.171) 0.171 9.679 ( 0.000 0.000 -0.641) 0.641 9.679 ( 0.000 0.000 0.641) 0.641 9.694 ( 0.000 0.000 -0.844) 0.844 9.694 ( 0.000 0.000 0.844) 0.844 10.121 ( 0.000 0.000 -4.537) 4.537 10.121 ( 0.000 0.000 4.537) 4.537 10.172 ( 0.000 0.000 -6.596) 6.596 10.172 ( 0.000 0.000 6.596) 6.596 10.780 ( 0.000 0.000 -1.044) 1.044 10.780 ( 0.000 0.000 1.044) 1.044 10.801 ( 0.000 0.000 -0.221) 0.221 10.801 ( 0.000 0.000 0.221) 0.221 10.889 ( 0.000 0.000 -10.421) 10.421 10.889 ( 0.000 0.000 10.421) 10.421 10.897 ( 0.000 0.000 -8.898) 8.898 10.897 ( 0.000 0.000 8.898) 8.898 11.018 ( 0.000 0.000 -1.470) 1.470 11.018 ( 0.000 0.000 1.470) 1.470 11.109 ( 0.000 0.000 -1.762) 1.762 11.109 ( 0.000 0.000 1.762) 1.762 11.867 ( 0.000 0.000 -1.875) 1.875 11.867 ( 0.000 0.000 1.875) 1.875 11.896 ( 0.000 0.000 -2.535) 2.535 11.896 ( 0.000 0.000 2.535) 2.535 11.906 ( 0.000 0.000 -1.578) 1.578 11.906 ( 0.000 0.000 1.578) 1.578 11.933 ( 0.000 0.000 -3.300) 3.300 11.933 ( 0.000 0.000 3.300) 3.300 12.155 ( 0.000 0.000 -3.508) 3.508 12.155 ( 0.000 0.000 3.508) 3.508 12.168 ( 0.000 0.000 -3.243) 3.243 12.168 ( 0.000 0.000 3.243) 3.243 12.331 ( 0.000 0.000 -2.503) 2.503 12.331 ( 0.000 0.000 2.503) 2.503 12.338 ( 0.000 0.000 -2.741) 2.741 12.338 ( 0.000 0.000 2.741) 2.741 12.383 ( 0.000 0.000 -3.840) 3.840 12.383 ( 0.000 0.000 3.840) 3.840 12.389 ( 0.000 0.000 -4.520) 4.520 12.389 ( 0.000 0.000 4.520) 4.520 12.692 ( 0.000 0.000 -0.409) 0.409 12.692 ( 0.000 0.000 0.409) 0.409 12.705 ( 0.000 0.000 -0.288) 0.288 12.705 ( 0.000 0.000 0.288) 0.288 12.777 ( 0.000 0.000 -3.266) 3.266 12.777 ( 0.000 0.000 3.266) 3.266 12.796 ( 0.000 0.000 -3.383) 3.383 12.796 ( 0.000 0.000 3.383) 3.383 13.163 ( 0.000 0.000 -1.018) 1.018 13.163 ( 0.000 0.000 1.018) 1.018 13.177 ( 0.000 0.000 -1.433) 1.433 13.177 ( 0.000 0.000 1.433) 1.433 13.182 ( 0.000 0.000 -1.304) 1.304 13.182 ( 0.000 0.000 1.304) 1.304 13.217 ( 0.000 0.000 -1.146) 1.146 13.217 ( 0.000 0.000 1.146) 1.146 13.488 ( 0.000 0.000 -3.739) 3.739 13.488 ( 0.000 0.000 3.739) 3.739 13.511 ( 0.000 0.000 -4.215) 4.215 13.511 ( 0.000 0.000 4.215) 4.215 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 4.332 -13.391) 14.074 0.556 ( 0.000 4.332 13.391) 14.074 0.702 ( 0.000 5.168 -13.044) 14.030 0.702 ( 0.000 5.168 13.044) 14.030 0.834 ( 0.000 -5.435 -8.390) 9.996 0.834 ( 0.000 -5.435 8.390) 9.996 0.902 ( 0.000 -1.497 -0.565) 1.600 0.902 ( 0.000 -1.497 0.565) 1.600 1.044 ( 0.000 2.640 -4.342) 5.082 1.044 ( 0.000 2.640 4.342) 5.082 1.102 ( 0.000 -0.699 -2.367) 2.468 1.102 ( 0.000 -0.699 2.367) 2.468 1.198 ( 0.000 6.387 -6.334) 8.995 1.198 ( 0.000 6.387 6.334) 8.995 1.313 ( 0.000 2.685 -5.813) 6.403 1.313 ( 0.000 2.685 5.813) 6.403 1.393 ( 0.000 -0.531 -0.399) 0.664 1.393 ( 0.000 -0.531 0.399) 0.664 1.441 ( 0.000 -1.616 -2.009) 2.579 1.441 ( 0.000 -1.616 2.009) 2.579 1.508 ( 0.000 0.547 -3.992) 4.029 1.508 ( 0.000 0.547 3.992) 4.029 1.590 ( 0.000 -2.032 -3.992) 4.479 1.590 ( 0.000 -2.032 3.992) 4.479 1.631 ( 0.000 0.969 -2.883) 3.042 1.631 ( 0.000 0.969 2.883) 3.042 1.665 ( 0.000 3.304 -6.112) 6.948 1.665 ( 0.000 3.304 6.112) 6.948 1.696 ( 0.000 -1.627 -1.747) 2.387 1.696 ( 0.000 -1.627 1.747) 2.387 1.771 ( 0.000 -0.347 -2.493) 2.517 1.771 ( 0.000 -0.347 2.493) 2.517 1.903 ( 0.000 0.296 -0.824) 0.875 1.903 ( 0.000 0.296 0.824) 0.875 1.986 ( 0.000 -2.863 -2.889) 4.067 1.986 ( 0.000 -2.863 2.889) 4.067 2.204 ( 0.000 -0.990 -2.552) 2.738 2.204 ( 0.000 -0.990 2.552) 2.738 2.212 ( 0.000 -1.406 -12.775) 12.853 2.212 ( 0.000 -1.406 12.775) 12.853 2.298 ( 0.000 0.320 -8.433) 8.439 2.298 ( 0.000 0.320 8.433) 8.439 2.299 ( 0.000 0.480 -10.169) 10.180 2.299 ( 0.000 0.480 10.169) 10.180 2.512 ( 0.000 1.154 -1.130) 1.615 2.512 ( 0.000 1.154 1.130) 1.615 2.556 ( 0.000 -0.837 -3.455) 3.555 2.556 ( 0.000 -0.837 3.455) 3.555 3.086 ( 0.000 -0.179 -17.082) 17.082 3.086 ( 0.000 -0.179 17.082) 17.082 3.105 ( 0.000 -1.134 -19.496) 19.529 3.105 ( 0.000 -1.134 19.496) 19.529 3.590 ( 0.000 0.255 -2.259) 2.273 3.590 ( 0.000 0.255 2.259) 2.273 3.604 ( 0.000 -0.321 -3.458) 3.473 3.604 ( 0.000 -0.321 3.458) 3.473 3.653 ( 0.000 0.095 -2.807) 2.808 3.653 ( 0.000 0.095 2.807) 2.808 3.665 ( 0.000 -0.352 -3.511) 3.528 3.665 ( 0.000 -0.352 3.511) 3.528 3.721 ( 0.000 1.736 -1.510) 2.301 3.721 ( 0.000 1.736 1.510) 2.301 3.752 ( 0.000 0.117 -2.483) 2.485 3.752 ( 0.000 0.117 2.483) 2.485 3.777 ( 0.000 -0.131 -2.804) 2.807 3.777 ( 0.000 -0.131 2.804) 2.807 3.782 ( 0.000 -0.247 -1.298) 1.321 3.782 ( 0.000 -0.247 1.298) 1.321 3.916 ( 0.000 -0.102 -5.811) 5.812 3.916 ( 0.000 -0.102 5.811) 5.812 3.919 ( 0.000 -0.307 -6.035) 6.043 3.919 ( 0.000 -0.307 6.035) 6.043 4.183 ( 0.000 0.778 -2.658) 2.770 4.183 ( 0.000 0.778 2.658) 2.770 4.224 ( 0.000 -0.817 -1.969) 2.132 4.224 ( 0.000 -0.817 1.969) 2.132 4.405 ( 0.000 0.985 -0.757) 1.243 4.405 ( 0.000 0.985 0.757) 1.243 4.460 ( 0.000 -1.092 -0.615) 1.253 4.460 ( 0.000 -1.092 0.615) 1.253 4.516 ( 0.000 0.061 -0.619) 0.622 4.516 ( 0.000 0.061 0.619) 0.622 4.523 ( 0.000 -0.290 -0.964) 1.007 4.523 ( 0.000 -0.290 0.964) 1.007 4.871 ( 0.000 0.241 -6.207) 6.211 4.871 ( 0.000 0.241 6.207) 6.211 4.883 ( 0.000 -0.222 -6.699) 6.703 4.883 ( 0.000 -0.222 6.699) 6.703 5.127 ( 0.000 0.168 -1.105) 1.118 5.127 ( 0.000 0.168 1.105) 1.118 5.138 ( 0.000 -0.218 -2.315) 2.325 5.138 ( 0.000 -0.218 2.315) 2.325 5.309 ( 0.000 -0.153 -0.381) 0.410 5.309 ( 0.000 -0.153 0.381) 0.410 5.321 ( 0.000 -0.319 -2.334) 2.356 5.321 ( 0.000 -0.319 2.334) 2.356 5.380 ( 0.000 2.169 -1.565) 2.674 5.380 ( 0.000 2.169 1.565) 2.674 5.456 ( 0.000 -1.074 -1.247) 1.646 5.456 ( 0.000 -1.074 1.247) 1.646 6.162 ( 0.000 1.033 -2.907) 3.086 6.162 ( 0.000 1.033 2.907) 3.086 6.216 ( 0.000 -1.059 -3.125) 3.299 6.216 ( 0.000 -1.059 3.125) 3.299 7.251 ( 0.000 0.989 -0.209) 1.010 7.251 ( 0.000 0.989 0.209) 1.010 7.303 ( 0.000 -1.175 -0.576) 1.309 7.303 ( 0.000 -1.175 0.576) 1.309 7.530 ( 0.000 1.486 -2.434) 2.852 7.530 ( 0.000 1.486 2.434) 2.852 7.589 ( 0.000 -0.877 -1.259) 1.534 7.589 ( 0.000 -0.877 1.259) 1.534 9.011 ( 0.000 0.606 -2.609) 2.678 9.011 ( 0.000 0.606 2.609) 2.678 9.038 ( 0.000 -0.448 -3.804) 3.831 9.038 ( 0.000 -0.448 3.804) 3.831 9.627 ( 0.000 0.109 -1.157) 1.162 9.627 ( 0.000 0.109 1.157) 1.162 9.631 ( 0.000 -0.010 -0.272) 0.272 9.631 ( 0.000 -0.010 0.272) 0.272 9.681 ( 0.000 -0.083 -0.373) 0.382 9.681 ( 0.000 -0.083 0.373) 0.382 9.686 ( 0.000 -0.251 -0.940) 0.973 9.686 ( 0.000 -0.251 0.940) 0.973 10.124 ( 0.000 0.212 -4.544) 4.549 10.124 ( 0.000 0.212 4.544) 4.549 10.139 ( 0.000 -0.335 -4.783) 4.795 10.139 ( 0.000 -0.335 4.783) 4.795 10.777 ( 0.000 0.499 -1.188) 1.289 10.777 ( 0.000 0.499 1.188) 1.289 10.806 ( 0.000 -0.661 -1.215) 1.383 10.806 ( 0.000 -0.661 1.215) 1.383 10.917 ( 0.000 0.054 -11.169) 11.169 10.917 ( 0.000 0.054 11.169) 11.169 10.922 ( 0.000 -0.126 -11.323) 11.324 10.922 ( 0.000 -0.126 11.323) 11.324 11.016 ( 0.000 2.000 -1.622) 2.575 11.016 ( 0.000 2.000 1.622) 2.575 11.113 ( 0.000 -1.767 -1.795) 2.519 11.113 ( 0.000 -1.767 1.795) 2.519 11.885 ( 0.000 0.261 -1.911) 1.929 11.885 ( 0.000 0.261 1.911) 1.929 11.887 ( 0.000 -0.006 -2.237) 2.237 11.887 ( 0.000 -0.006 2.237) 2.237 11.913 ( 0.000 -0.057 -1.255) 1.256 11.913 ( 0.000 -0.057 1.255) 1.256 11.934 ( 0.000 -0.537 -2.940) 2.989 11.934 ( 0.000 -0.537 2.940) 2.989 12.148 ( 0.000 0.031 -3.762) 3.762 12.148 ( 0.000 0.031 3.762) 3.762 12.149 ( 0.000 -0.038 -3.466) 3.466 12.149 ( 0.000 -0.038 3.466) 3.466 12.327 ( 0.000 0.013 -2.578) 2.578 12.327 ( 0.000 0.013 2.578) 2.578 12.330 ( 0.000 -0.156 -2.952) 2.956 12.330 ( 0.000 -0.156 2.952) 2.956 12.392 ( 0.000 0.212 -4.615) 4.620 12.392 ( 0.000 0.212 4.615) 4.620 12.394 ( 0.000 0.326 -5.044) 5.054 12.394 ( 0.000 0.326 5.044) 5.054 12.697 ( 0.000 -0.033 -0.910) 0.911 12.697 ( 0.000 -0.033 0.910) 0.911 12.705 ( 0.000 -0.491 -1.202) 1.299 12.705 ( 0.000 -0.491 1.202) 1.299 12.789 ( 0.000 0.344 -3.583) 3.599 12.789 ( 0.000 0.344 3.583) 3.599 12.803 ( 0.000 -0.137 -4.013) 4.016 12.803 ( 0.000 -0.137 4.013) 4.016 13.171 ( 0.000 0.047 -1.621) 1.622 13.171 ( 0.000 0.047 1.621) 1.622 13.172 ( 0.000 -0.024 -1.297) 1.297 13.172 ( 0.000 -0.024 1.297) 1.297 13.186 ( 0.000 0.225 -1.353) 1.371 13.186 ( 0.000 0.225 1.353) 1.371 13.199 ( 0.000 -0.218 -0.831) 0.859 13.199 ( 0.000 -0.218 0.831) 0.859 13.491 ( 0.000 0.212 -3.580) 3.586 13.491 ( 0.000 0.212 3.580) 3.586 13.503 ( 0.000 -0.212 -4.010) 4.015 13.503 ( 0.000 -0.212 4.010) 4.015 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.17 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -1.574 4.457 -9.193) 10.338 0.539 ( -1.574 4.457 9.193) 10.338 0.725 ( 2.282 4.359 -11.444) 12.457 0.725 ( 2.282 4.359 11.444) 12.457 0.800 ( -2.498 -2.333 -3.987) 5.252 0.800 ( -2.498 -2.333 3.987) 5.252 0.928 ( 1.792 -2.353 -2.392) 3.804 0.928 ( 1.792 -2.353 2.392) 3.804 1.042 ( -2.213 1.342 -5.088) 5.708 1.042 ( -2.213 1.342 5.088) 5.708 1.078 ( -0.062 0.675 -3.109) 3.182 1.078 ( -0.062 0.675 3.109) 3.182 1.224 ( 2.306 4.992 -4.802) 7.300 1.224 ( 2.306 4.992 4.802) 7.300 1.293 ( -0.595 3.018 -6.349) 7.055 1.293 ( -0.595 3.018 6.349) 7.055 1.396 ( -1.495 -1.632 -2.137) 3.076 1.396 ( -1.495 -1.632 2.137) 3.076 1.459 ( 2.531 -2.405 -3.327) 4.823 1.459 ( 2.531 -2.405 3.327) 4.823 1.524 ( 1.829 2.310 -4.611) 5.472 1.524 ( 1.829 2.310 4.611) 5.472 1.600 ( 0.314 0.495 -3.004) 3.061 1.600 ( 0.314 0.495 3.004) 3.061 1.651 ( 0.435 1.681 -4.263) 4.603 1.651 ( 0.435 1.681 4.263) 4.603 1.668 ( 2.400 -0.225 -0.769) 2.530 1.668 ( 2.400 -0.225 0.769) 2.530 1.717 ( 2.048 -1.297 -1.537) 2.870 1.717 ( 2.048 -1.297 1.537) 2.870 1.766 ( -0.601 -0.293 -2.788) 2.867 1.766 ( -0.601 -0.293 2.788) 2.867 1.887 ( -1.765 -0.163 -1.794) 2.522 1.887 ( -1.765 -0.163 1.794) 2.522 1.968 ( -1.934 -3.038 -3.791) 5.229 1.968 ( -1.934 -3.038 3.791) 5.229 2.181 ( -1.783 -0.563 -6.765) 7.019 2.181 ( -1.783 -0.563 6.765) 7.019 2.208 ( -0.785 -1.774 -0.618) 2.035 2.208 ( -0.785 -1.774 0.618) 2.035 2.287 ( -0.818 0.950 -4.585) 4.754 2.287 ( -0.818 0.950 4.585) 4.754 2.296 ( -0.279 0.480 -4.253) 4.290 2.296 ( -0.279 0.480 4.253) 4.290 2.518 ( 0.455 0.834 -2.943) 3.092 2.518 ( 0.455 0.834 2.943) 3.092 2.559 ( 0.173 -0.888 -5.440) 5.515 2.559 ( 0.173 -0.888 5.440) 5.515 3.078 ( -0.476 0.202 -17.482) 17.489 3.078 ( -0.476 0.202 17.482) 17.489 3.115 ( 0.718 -1.307 -19.275) 19.333 3.115 ( 0.718 -1.307 19.275) 19.333 3.586 ( -0.458 0.259 -2.551) 2.605 3.586 ( -0.458 0.259 2.551) 2.605 3.598 ( -0.589 -0.207 -3.681) 3.734 3.598 ( -0.589 -0.207 3.681) 3.734 3.649 ( -0.450 0.204 -2.852) 2.894 3.649 ( -0.450 0.204 2.852) 2.894 3.667 ( 0.159 -0.472 -3.642) 3.676 3.667 ( 0.159 -0.472 3.642) 3.676 3.719 ( -0.188 1.644 -1.320) 2.116 3.719 ( -0.188 1.644 1.320) 2.116 3.752 ( 0.065 0.040 -2.319) 2.320 3.752 ( 0.065 0.040 2.319) 2.320 3.777 ( 0.032 -0.072 -2.446) 2.447 3.777 ( 0.032 -0.072 2.446) 2.447 3.785 ( 0.186 -0.340 -1.224) 1.284 3.785 ( 0.186 -0.340 1.224) 1.284 3.920 ( 0.386 -0.121 -5.483) 5.498 3.920 ( 0.386 -0.121 5.483) 5.498 3.924 ( 0.398 -0.313 -5.764) 5.787 3.924 ( 0.398 -0.313 5.764) 5.787 4.187 ( 0.378 0.666 -2.583) 2.694 4.187 ( 0.378 0.666 2.583) 2.694 4.224 ( -0.074 -0.753 -2.012) 2.149 4.224 ( -0.074 -0.753 2.012) 2.149 4.408 ( 0.379 0.868 -0.825) 1.256 4.408 ( 0.379 0.868 0.825) 1.256 4.459 ( -0.084 -1.066 -0.594) 1.224 4.459 ( -0.084 -1.066 0.594) 1.224 4.517 ( 0.066 0.100 -0.609) 0.620 4.517 ( 0.066 0.100 0.609) 0.620 4.525 ( 0.109 -0.243 -1.077) 1.109 4.525 ( 0.109 -0.243 1.077) 1.109 4.873 ( 0.250 0.185 -5.845) 5.854 4.873 ( 0.250 0.185 5.845) 5.854 4.887 ( 0.308 -0.261 -5.831) 5.845 4.887 ( 0.308 -0.261 5.831) 5.845 5.134 ( 0.643 0.066 -1.432) 1.571 5.134 ( 0.643 0.066 1.432) 1.571 5.142 ( 0.443 -0.228 -2.265) 2.319 5.142 ( 0.443 -0.228 2.265) 2.319 5.310 ( -0.094 -0.110 -1.283) 1.291 5.310 ( -0.094 -0.110 1.283) 1.291 5.322 ( 0.202 -0.297 -1.495) 1.538 5.322 ( 0.202 -0.297 1.495) 1.538 5.383 ( 0.311 1.918 -1.637) 2.541 5.383 ( 0.311 1.918 1.637) 2.541 5.451 ( -0.530 -0.936 -1.134) 1.562 5.451 ( -0.530 -0.936 1.134) 1.562 6.163 ( 0.087 0.993 -3.065) 3.223 6.163 ( 0.087 0.993 3.065) 3.223 6.215 ( -0.121 -1.016 -3.280) 3.436 6.215 ( -0.121 -1.016 3.280) 3.436 7.254 ( 0.398 0.858 -0.203) 0.967 7.254 ( 0.398 0.858 0.203) 0.967 7.303 ( -0.022 -1.125 -0.595) 1.272 7.303 ( -0.022 -1.125 0.595) 1.272 7.528 ( -0.128 1.484 -2.431) 2.851 7.528 ( -0.128 1.484 2.431) 2.851 7.587 ( -0.217 -0.851 -1.416) 1.666 7.587 ( -0.217 -0.851 1.416) 1.666 9.013 ( 0.218 0.559 -2.619) 2.687 9.013 ( 0.218 0.559 2.619) 2.687 9.039 ( 0.066 -0.429 -3.801) 3.826 9.039 ( 0.066 -0.429 3.801) 3.826 9.625 ( -0.158 0.085 -1.275) 1.288 9.625 ( -0.158 0.085 1.275) 1.288 9.631 ( 0.013 -0.091 -0.466) 0.475 9.631 ( 0.013 -0.091 0.466) 0.475 9.681 ( 0.012 0.037 -0.425) 0.427 9.681 ( 0.012 0.037 0.425) 0.427 9.689 ( 0.247 -0.207 -0.937) 0.991 9.689 ( 0.247 -0.207 0.937) 0.991 10.124 ( 0.048 0.378 -4.556) 4.572 10.124 ( 0.048 0.378 4.556) 4.572 10.146 ( 0.635 -0.477 -5.206) 5.266 10.146 ( 0.635 -0.477 5.206) 5.266 10.778 ( 0.147 0.479 -1.130) 1.237 10.778 ( 0.147 0.479 1.130) 1.237 10.805 ( -0.106 -0.573 -1.121) 1.263 10.805 ( -0.106 -0.573 1.121) 1.263 10.910 ( -0.673 0.058 -10.980) 11.000 10.910 ( -0.673 0.058 10.980) 11.000 10.915 ( -0.665 -0.138 -10.896) 10.917 10.915 ( -0.665 -0.138 10.896) 10.917 11.019 ( 0.334 1.840 -1.569) 2.441 11.019 ( 0.334 1.840 1.569) 2.441 11.110 ( -0.384 -1.656 -1.774) 2.457 11.110 ( -0.384 -1.656 1.774) 2.457 11.881 ( -0.340 0.304 -1.618) 1.681 11.881 ( -0.340 0.304 1.618) 1.681 11.889 ( 0.143 -0.075 -1.987) 1.994 11.889 ( 0.143 -0.075 1.987) 1.994 11.911 ( -0.143 0.086 -1.295) 1.306 11.911 ( -0.143 0.086 1.295) 1.306 11.932 ( -0.131 -0.530 -2.926) 2.976 11.932 ( -0.131 -0.530 2.926) 2.976 12.150 ( 0.216 0.091 -3.652) 3.659 12.150 ( 0.216 0.091 3.652) 3.659 12.154 ( 0.419 -0.092 -3.461) 3.488 12.154 ( 0.419 -0.092 3.461) 3.488 12.327 ( 0.074 0.003 -2.552) 2.553 12.327 ( 0.074 0.003 2.552) 2.553 12.331 ( 0.117 -0.201 -2.913) 2.923 12.331 ( 0.117 -0.201 2.913) 2.923 12.391 ( -0.127 0.316 -4.562) 4.575 12.391 ( -0.127 0.316 4.562) 4.575 12.394 ( 0.001 0.203 -4.786) 4.790 12.394 ( 0.001 0.203 4.786) 4.790 12.696 ( -0.126 -0.002 -0.493) 0.509 12.696 ( -0.126 -0.002 0.493) 0.509 12.704 ( -0.088 -0.372 -0.848) 0.930 12.704 ( -0.088 -0.372 0.848) 0.930 12.788 ( -0.183 0.276 -3.445) 3.461 12.788 ( -0.183 0.276 3.445) 3.461 12.800 ( -0.257 -0.138 -3.763) 3.774 12.800 ( -0.257 -0.138 3.763) 3.774 13.170 ( -0.119 0.102 -1.458) 1.467 13.170 ( -0.119 0.102 1.458) 1.467 13.173 ( 0.083 -0.072 -1.398) 1.402 13.173 ( 0.083 -0.072 1.398) 1.402 13.186 ( -0.034 0.284 -1.352) 1.382 13.186 ( -0.034 0.284 1.352) 1.382 13.202 ( 0.315 -0.305 -0.990) 1.082 13.202 ( 0.315 -0.305 0.990) 1.082 13.491 ( -0.007 0.230 -3.654) 3.662 13.491 ( -0.007 0.230 3.654) 3.662 13.504 ( 0.125 -0.246 -4.037) 4.046 13.504 ( 0.125 -0.246 4.037) 4.046 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -1.516 4.273 -3.013) 5.443 0.508 ( -1.516 4.273 3.013) 5.443 0.745 ( -1.838 -1.687 -2.586) 3.593 0.745 ( -1.838 -1.687 2.586) 3.593 0.787 ( 2.377 5.294 -12.786) 14.041 0.787 ( 2.377 5.294 12.786) 14.041 0.937 ( -1.221 -0.919 -3.208) 3.554 0.937 ( -1.221 -0.919 3.208) 3.554 1.015 ( 1.385 2.181 -4.036) 4.792 1.015 ( 1.385 2.181 4.036) 4.792 1.099 ( 0.939 0.077 -1.903) 2.123 1.099 ( 0.939 0.077 1.903) 2.123 1.240 ( -0.442 2.283 -3.588) 4.276 1.240 ( -0.442 2.283 3.588) 4.276 1.325 ( 2.988 2.488 -3.601) 5.300 1.325 ( 2.988 2.488 3.601) 5.300 1.356 ( -1.859 -1.448 -2.722) 3.600 1.356 ( -1.859 -1.448 2.722) 3.600 1.512 ( 2.925 -2.536 -2.734) 4.739 1.512 ( 2.925 -2.536 2.734) 4.739 1.559 ( 1.228 4.006 -5.241) 6.710 1.559 ( 1.228 4.006 5.241) 6.710 1.595 ( -0.030 2.520 -2.499) 3.549 1.595 ( -0.030 2.520 2.499) 3.549 1.662 ( 0.918 -0.094 -4.661) 4.752 1.662 ( 0.918 -0.094 4.661) 4.752 1.714 ( 0.143 -0.497 -1.543) 1.627 1.714 ( 0.143 -0.497 1.543) 1.627 1.748 ( -0.414 -1.040 -2.922) 3.129 1.748 ( -0.414 -1.040 2.922) 3.129 1.770 ( 3.457 -1.141 -0.931) 3.758 1.770 ( 3.457 -1.141 0.931) 3.758 1.843 ( -2.564 -1.067 -3.416) 4.403 1.843 ( -2.564 -1.067 3.416) 4.403 1.920 ( -2.919 -3.369 -5.313) 6.935 1.920 ( -2.919 -3.369 5.313) 6.935 2.155 ( -0.827 -0.131 -9.477) 9.514 2.155 ( -0.827 -0.131 9.477) 9.514 2.186 ( -1.310 -1.606 -6.880) 7.185 2.186 ( -1.310 -1.606 6.880) 7.185 2.276 ( -0.337 1.426 -2.574) 2.962 2.276 ( -0.337 1.426 2.574) 2.962 2.291 ( -0.228 0.772 -3.719) 3.805 2.291 ( -0.228 0.772 3.719) 3.805 2.523 ( 0.165 0.243 -5.682) 5.689 2.523 ( 0.165 0.243 5.682) 5.689 2.558 ( -0.315 -0.970 -8.620) 8.680 2.558 ( -0.315 -0.970 8.620) 8.680 3.073 ( -0.088 0.624 -17.547) 17.559 3.073 ( -0.088 0.624 17.547) 17.559 3.127 ( 0.464 -1.459 -19.653) 19.712 3.127 ( 0.464 -1.459 19.653) 19.712 3.576 ( -0.538 0.275 -3.164) 3.221 3.576 ( -0.538 0.275 3.164) 3.221 3.587 ( -0.454 -0.121 -4.354) 4.379 3.587 ( -0.454 -0.121 4.354) 4.379 3.639 ( -0.499 0.532 -3.072) 3.157 3.639 ( -0.499 0.532 3.072) 3.157 3.670 ( 0.165 -0.643 -3.880) 3.936 3.670 ( 0.165 -0.643 3.880) 3.936 3.716 ( -0.109 1.476 -0.977) 1.773 3.716 ( -0.109 1.476 0.977) 1.773 3.753 ( 0.023 -0.109 -2.203) 2.206 3.753 ( 0.023 -0.109 2.203) 2.206 3.778 ( 0.129 -0.063 -1.946) 1.951 3.778 ( 0.129 -0.063 1.946) 1.951 3.787 ( 0.010 -0.351 -1.205) 1.256 3.787 ( 0.010 -0.351 1.205) 1.256 3.927 ( 0.356 -0.164 -4.765) 4.781 3.927 ( 0.356 -0.164 4.765) 4.781 3.930 ( 0.262 -0.309 -5.170) 5.186 3.930 ( 0.262 -0.309 5.170) 5.186 4.195 ( 0.443 0.393 -2.427) 2.498 4.195 ( 0.443 0.393 2.427) 2.498 4.221 ( -0.178 -0.606 -2.114) 2.206 4.221 ( -0.178 -0.606 2.114) 2.206 4.417 ( 0.459 0.608 -0.971) 1.234 4.417 ( 0.459 0.608 0.971) 1.234 4.456 ( -0.176 -0.959 -0.600) 1.145 4.456 ( -0.176 -0.959 0.600) 1.145 4.518 ( 0.062 0.168 -0.623) 0.648 4.518 ( 0.062 0.168 0.623) 0.648 4.526 ( 0.071 -0.133 -1.249) 1.258 4.526 ( 0.071 -0.133 1.249) 1.258 4.879 ( 0.366 0.091 -6.078) 6.090 4.879 ( 0.366 0.091 6.078) 6.090 4.891 ( 0.120 -0.256 -5.318) 5.325 4.891 ( 0.120 -0.256 5.318) 5.325 5.145 ( 0.494 -0.128 -1.992) 2.056 5.145 ( 0.494 -0.128 1.992) 2.056 5.152 ( 0.528 -0.326 -1.935) 2.032 5.152 ( 0.528 -0.326 1.935) 2.032 5.303 ( -0.487 0.463 -2.139) 2.242 5.303 ( -0.487 0.463 2.139) 2.242 5.330 ( 0.560 -0.665 -0.802) 1.183 5.330 ( 0.560 -0.665 0.802) 1.183 5.390 ( 0.426 1.433 -1.789) 2.331 5.390 ( 0.426 1.433 1.789) 2.331 5.439 ( -0.639 -0.608 -0.927) 1.279 5.439 ( -0.639 -0.608 0.927) 1.279 6.165 ( 0.105 0.901 -3.357) 3.477 6.165 ( 0.105 0.901 3.357) 3.477 6.212 ( -0.156 -0.917 -3.613) 3.731 6.212 ( -0.156 -0.917 3.613) 3.731 7.263 ( 0.453 0.591 -0.374) 0.834 7.263 ( 0.453 0.591 0.374) 0.834 7.303 ( -0.049 -1.011 -0.623) 1.188 7.303 ( -0.049 -1.011 0.623) 1.188 7.526 ( -0.133 1.484 -2.428) 2.848 7.526 ( -0.133 1.484 2.428) 2.848 7.583 ( -0.212 -0.799 -1.728) 1.916 7.583 ( -0.212 -0.799 1.728) 1.916 9.018 ( 0.280 0.455 -2.616) 2.670 9.018 ( 0.280 0.455 2.616) 2.670 9.040 ( 0.063 -0.375 -3.812) 3.831 9.040 ( 0.063 -0.375 3.812) 3.831 9.622 ( -0.103 0.042 -1.424) 1.428 9.622 ( -0.103 0.042 1.424) 1.428 9.631 ( -0.035 -0.265 -0.741) 0.788 9.631 ( -0.035 -0.265 0.741) 0.788 9.682 ( 0.092 0.254 -0.742) 0.790 9.682 ( 0.092 0.254 0.742) 0.790 9.693 ( 0.136 -0.107 -1.013) 1.027 9.693 ( 0.136 -0.107 1.013) 1.027 10.126 ( 0.173 0.577 -4.720) 4.759 10.126 ( 0.173 0.577 4.720) 4.759 10.158 ( 0.568 -0.653 -5.935) 5.998 10.158 ( 0.568 -0.653 5.935) 5.998 10.782 ( 0.201 0.416 -1.034) 1.133 10.782 ( 0.201 0.416 1.034) 1.133 10.802 ( -0.221 -0.356 -0.778) 0.883 10.802 ( -0.221 -0.356 0.778) 0.883 10.896 ( -0.654 0.047 -10.530) 10.550 10.896 ( -0.654 0.047 10.530) 10.550 10.902 ( -0.641 -0.166 -9.861) 9.883 10.902 ( -0.641 -0.166 9.861) 9.883 11.027 ( 0.437 1.462 -1.523) 2.156 11.027 ( 0.437 1.462 1.523) 2.156 11.101 ( -0.477 -1.390 -1.740) 2.277 11.101 ( -0.477 -1.390 1.740) 2.277 11.875 ( -0.279 0.415 -1.758) 1.828 11.875 ( -0.279 0.415 1.758) 1.828 11.891 ( 0.123 -0.245 -2.270) 2.287 11.891 ( 0.123 -0.245 2.270) 2.287 11.909 ( -0.043 0.235 -1.375) 1.396 11.909 ( -0.043 0.235 1.375) 1.396 11.930 ( -0.140 -0.482 -2.907) 2.950 11.930 ( -0.140 -0.482 2.907) 2.950 12.154 ( 0.243 0.158 -3.549) 3.561 12.154 ( 0.243 0.158 3.549) 3.561 12.162 ( 0.376 -0.143 -3.355) 3.379 12.162 ( 0.376 -0.143 3.355) 3.379 12.329 ( 0.108 -0.013 -2.518) 2.520 12.329 ( 0.108 -0.013 2.518) 2.520 12.334 ( 0.101 -0.235 -2.862) 2.873 12.334 ( 0.101 -0.235 2.862) 2.873 12.389 ( -0.086 0.338 -4.418) 4.432 12.389 ( -0.086 0.338 4.418) 4.432 12.393 ( -0.152 0.150 -4.556) 4.561 12.393 ( -0.152 0.150 4.556) 4.561 12.694 ( -0.078 0.074 -0.542) 0.553 12.694 ( -0.078 0.074 0.542) 0.553 12.703 ( -0.032 -0.273 -0.551) 0.616 12.703 ( -0.032 -0.273 0.551) 0.616 12.783 ( -0.271 0.252 -3.317) 3.338 12.783 ( -0.271 0.252 3.317) 3.338 12.796 ( -0.231 -0.188 -3.450) 3.463 12.796 ( -0.231 -0.188 3.450) 3.463 13.167 ( -0.110 0.192 -1.297) 1.316 13.167 ( -0.110 0.192 1.297) 1.316 13.175 ( 0.056 -0.131 -1.405) 1.412 13.175 ( 0.056 -0.131 1.405) 1.412 13.185 ( 0.013 0.375 -1.411) 1.460 13.185 ( 0.013 0.375 1.411) 1.460 13.208 ( 0.302 -0.461 -1.163) 1.287 13.208 ( 0.302 -0.461 1.163) 1.287 13.491 ( -0.002 0.274 -3.753) 3.763 13.491 ( -0.002 0.274 3.753) 3.763 13.507 ( 0.118 -0.303 -4.097) 4.109 13.507 ( 0.118 -0.303 4.097) 4.109 ======================= Grid point 90 (32/36) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 0.000 4.058 -4.359) 5.956 0.492 ( 0.000 4.058 4.359) 5.956 0.721 ( 0.000 -0.561 -5.280) 5.310 0.721 ( 0.000 -0.561 5.280) 5.310 0.816 ( 0.000 4.351 -11.866) 12.639 0.816 ( 0.000 4.351 11.866) 12.639 0.920 ( 0.000 0.264 -5.619) 5.625 0.920 ( 0.000 0.264 5.619) 5.625 1.051 ( 0.000 4.411 -1.658) 4.712 1.051 ( 0.000 4.411 1.658) 4.712 1.096 ( 0.000 -1.323 -7.230) 7.350 1.096 ( 0.000 -1.323 7.230) 7.350 1.233 ( 0.000 1.133 -5.019) 5.145 1.233 ( 0.000 1.133 5.019) 5.145 1.329 ( 0.000 -3.509 -4.894) 6.022 1.329 ( 0.000 -3.509 4.894) 6.022 1.368 ( 0.000 4.300 -1.961) 4.726 1.368 ( 0.000 4.300 1.961) 4.726 1.549 ( 0.000 -1.034 -2.034) 2.281 1.549 ( 0.000 -1.034 2.034) 2.281 1.572 ( 0.000 1.874 -4.847) 5.196 1.572 ( 0.000 1.874 4.847) 5.196 1.595 ( -0.000 1.982 -2.308) 3.042 1.595 ( -0.000 1.982 2.308) 3.042 1.675 ( 0.000 -0.318 -3.215) 3.230 1.675 ( 0.000 -0.318 3.215) 3.230 1.683 ( -0.000 2.085 -2.023) 2.905 1.683 ( -0.000 2.085 2.023) 2.905 1.760 ( 0.000 -2.182 -0.855) 2.344 1.760 ( 0.000 -2.182 0.855) 2.344 1.806 ( -0.000 -1.500 -3.217) 3.550 1.806 ( 0.000 -1.500 3.217) 3.550 1.820 ( 0.000 -1.044 -1.135) 1.542 1.820 ( 0.000 -1.044 1.135) 1.542 1.883 ( 0.000 -3.756 -5.732) 6.853 1.883 ( 0.000 -3.756 5.732) 6.853 2.150 ( 0.000 -0.178 -11.898) 11.900 2.150 ( 0.000 -0.178 11.898) 11.900 2.171 ( 0.000 -1.106 -9.844) 9.906 2.171 ( 0.000 -1.106 9.844) 9.906 2.274 ( 0.000 1.431 -3.858) 4.115 2.274 ( 0.000 1.431 3.858) 4.115 2.289 ( 0.000 0.955 -4.450) 4.551 2.289 ( 0.000 0.955 4.450) 4.551 2.525 ( 0.000 -0.068 -6.957) 6.957 2.525 ( 0.000 -0.068 6.957) 6.957 2.553 ( 0.000 -0.990 -10.109) 10.157 2.553 ( 0.000 -0.990 10.109) 10.157 3.073 ( 0.000 0.751 -17.494) 17.510 3.073 ( 0.000 0.751 17.494) 17.510 3.131 ( 0.000 -1.500 -19.857) 19.914 3.131 ( 0.000 -1.500 19.857) 19.914 3.570 ( 0.000 0.300 -3.454) 3.467 3.570 ( 0.000 0.300 3.454) 3.467 3.583 ( 0.000 -0.159 -4.791) 4.794 3.583 ( 0.000 -0.159 4.791) 4.794 3.634 ( 0.000 0.760 -3.265) 3.353 3.634 ( 0.000 0.760 3.265) 3.353 3.672 ( 0.000 -0.712 -3.997) 4.059 3.672 ( 0.000 -0.712 3.997) 4.059 3.715 ( 0.000 1.403 -0.837) 1.633 3.715 ( 0.000 1.403 0.837) 1.633 3.753 ( 0.000 -0.173 -2.244) 2.250 3.753 ( 0.000 -0.173 2.244) 2.250 3.780 ( 0.000 -0.107 -1.788) 1.791 3.780 ( 0.000 -0.107 1.788) 1.791 3.786 ( 0.000 -0.296 -1.272) 1.306 3.786 ( 0.000 -0.296 1.272) 1.306 3.931 ( 0.000 -0.189 -4.406) 4.410 3.931 ( 0.000 -0.189 4.406) 4.410 3.933 ( 0.000 -0.302 -4.886) 4.896 3.933 ( 0.000 -0.302 4.886) 4.896 4.200 ( 0.000 0.210 -2.340) 2.350 4.200 ( 0.000 0.210 2.340) 2.350 4.219 ( 0.000 -0.504 -2.183) 2.241 4.219 ( 0.000 -0.504 2.183) 2.241 4.422 ( 0.000 0.458 -1.052) 1.148 4.422 ( 0.000 0.458 1.052) 1.148 4.454 ( 0.000 -0.872 -0.631) 1.076 4.454 ( 0.000 -0.872 0.631) 1.076 4.519 ( 0.000 0.197 -0.641) 0.670 4.519 ( 0.000 0.197 0.641) 0.670 4.527 ( 0.000 -0.076 -1.325) 1.327 4.527 ( 0.000 -0.076 1.325) 1.327 4.883 ( 0.000 0.051 -7.018) 7.018 4.883 ( 0.000 0.051 7.018) 7.018 4.892 ( 0.000 -0.230 -5.831) 5.836 4.892 ( 0.000 -0.230 5.831) 5.836 5.150 ( 0.000 -0.216 -2.341) 2.351 5.150 ( 0.000 -0.216 2.341) 2.351 5.158 ( 0.000 -0.449 -1.976) 2.026 5.158 ( 0.000 -0.449 1.976) 2.026 5.298 ( 0.000 0.829 -2.157) 2.311 5.298 ( 0.000 0.829 2.157) 2.311 5.336 ( 0.000 -0.891 -0.910) 1.274 5.336 ( 0.000 -0.891 0.910) 1.274 5.395 ( 0.000 1.197 -1.837) 2.192 5.395 ( 0.000 1.197 1.837) 2.192 5.432 ( 0.000 -0.399 -0.839) 0.929 5.432 ( 0.000 -0.399 0.839) 0.929 6.166 ( 0.000 0.847 -3.490) 3.591 6.166 ( 0.000 0.847 3.490) 3.591 6.211 ( 0.000 -0.860 -3.793) 3.890 6.211 ( 0.000 -0.860 3.793) 3.890 7.268 ( 0.000 0.453 -0.507) 0.680 7.268 ( 0.000 0.453 0.507) 0.680 7.302 ( 0.000 -0.945 -0.632) 1.136 7.302 ( 0.000 -0.945 0.632) 1.136 7.524 ( 0.000 1.487 -2.427) 2.846 7.524 ( 0.000 1.487 2.427) 2.846 7.580 ( 0.000 -0.774 -1.884) 2.036 7.580 ( 0.000 -0.774 1.884) 2.036 9.021 ( 0.000 0.395 -2.595) 2.625 9.021 ( 0.000 0.395 2.595) 2.625 9.040 ( 0.000 -0.336 -3.835) 3.850 9.040 ( 0.000 -0.336 3.835) 3.850 9.621 ( 0.000 0.020 -1.467) 1.467 9.621 ( 0.000 0.020 1.467) 1.467 9.631 ( 0.000 -0.351 -0.847) 0.917 9.631 ( 0.000 -0.351 0.847) 0.917 9.683 ( 0.000 0.352 -0.882) 0.950 9.683 ( 0.000 0.352 0.882) 0.950 9.694 ( 0.000 -0.056 -1.042) 1.044 9.694 ( 0.000 -0.056 1.042) 1.044 10.128 ( 0.000 0.651 -4.831) 4.875 10.128 ( 0.000 0.651 4.831) 4.875 10.164 ( 0.000 -0.724 -6.285) 6.326 10.164 ( 0.000 -0.724 6.285) 6.326 10.784 ( 0.000 0.358 -1.042) 1.102 10.784 ( 0.000 0.358 1.042) 1.102 10.799 ( 0.000 -0.212 -0.463) 0.510 10.799 ( 0.000 -0.212 0.463) 0.510 10.890 ( 0.000 0.036 -10.316) 10.316 10.890 ( 0.000 0.036 10.316) 10.316 10.895 ( 0.000 -0.187 -9.237) 9.239 10.895 ( 0.000 -0.187 9.237) 9.239 11.032 ( 0.000 1.237 -1.519) 1.959 11.032 ( 0.000 1.237 1.519) 1.959 11.096 ( 0.000 -1.223 -1.725) 2.115 11.096 ( 0.000 -1.223 1.725) 2.115 11.872 ( 0.000 0.463 -1.810) 1.868 11.872 ( 0.000 0.463 1.810) 1.868 11.893 ( 0.000 -0.332 -2.394) 2.416 11.893 ( 0.000 -0.332 2.394) 2.416 11.909 ( 0.000 0.273 -1.429) 1.455 11.909 ( 0.000 0.273 1.429) 1.455 11.928 ( 0.000 -0.446 -2.903) 2.937 11.928 ( 0.000 -0.446 2.903) 2.937 12.157 ( 0.000 0.185 -3.489) 3.494 12.157 ( 0.000 0.185 3.489) 3.494 12.166 ( 0.000 -0.162 -3.306) 3.310 12.166 ( 0.000 -0.162 3.306) 3.310 12.330 ( 0.000 -0.020 -2.555) 2.555 12.330 ( 0.000 -0.020 2.555) 2.555 12.335 ( 0.000 -0.235 -2.870) 2.880 12.335 ( 0.000 -0.235 2.870) 2.880 12.388 ( 0.000 0.329 -4.467) 4.479 12.388 ( 0.000 0.329 4.467) 4.479 12.391 ( 0.000 0.149 -4.649) 4.651 12.391 ( 0.000 0.149 4.649) 4.651 12.693 ( 0.000 0.104 -0.694) 0.702 12.693 ( 0.000 0.104 0.694) 0.702 12.703 ( 0.000 -0.249 -0.638) 0.685 12.703 ( 0.000 -0.249 0.638) 0.685 12.780 ( 0.000 0.263 -3.223) 3.233 12.780 ( 0.000 0.263 3.223) 3.233 12.793 ( 0.000 -0.221 -3.317) 3.324 12.793 ( 0.000 -0.221 3.317) 3.324 13.166 ( 0.000 0.237 -1.201) 1.224 13.166 ( 0.000 0.237 1.201) 1.224 13.175 ( 0.000 -0.154 -1.396) 1.404 13.175 ( 0.000 -0.154 1.396) 1.404 13.186 ( 0.000 0.410 -1.434) 1.491 13.186 ( 0.000 0.410 1.434) 1.491 13.211 ( 0.000 -0.530 -1.223) 1.333 13.211 ( 0.000 -0.530 1.223) 1.333 13.491 ( 0.000 0.297 -3.785) 3.797 13.491 ( 0.000 0.297 3.785) 3.797 13.508 ( 0.000 -0.328 -4.124) 4.137 13.508 ( 0.000 -0.328 4.124) 4.137 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 -6.268 -11.216) 12.849 0.671 ( 0.000 6.268 -11.216) 12.849 0.671 ( 0.000 -6.268 11.216) 12.849 0.671 ( 0.000 6.268 11.216) 12.849 0.843 ( 0.000 -4.188 -4.630) 6.243 0.843 ( 0.000 4.188 -4.630) 6.243 0.843 ( 0.000 -4.188 4.630) 6.243 0.843 ( 0.000 4.188 4.630) 6.243 1.083 ( 0.000 -1.259 -4.351) 4.530 1.083 ( 0.000 1.259 -4.351) 4.530 1.083 ( 0.000 -1.259 4.351) 4.530 1.083 ( 0.000 1.259 4.351) 4.530 1.340 ( 0.000 -5.365 -5.083) 7.390 1.340 ( 0.000 5.365 -5.083) 7.390 1.340 ( 0.000 -5.365 5.083) 7.390 1.340 ( 0.000 5.365 5.083) 7.390 1.377 ( 0.000 -3.584 -5.289) 6.389 1.377 ( 0.000 3.584 -5.289) 6.389 1.377 ( 0.000 -3.584 5.289) 6.389 1.377 ( 0.000 3.584 5.289) 6.389 1.544 ( 0.000 -2.097 -2.039) 2.925 1.544 ( 0.000 2.097 -2.039) 2.925 1.544 ( 0.000 -2.097 2.039) 2.925 1.544 ( 0.000 2.097 2.039) 2.925 1.662 ( 0.000 -1.904 -1.876) 2.672 1.662 ( 0.000 1.904 -1.876) 2.672 1.662 ( 0.000 -1.904 1.876) 2.672 1.662 ( 0.000 1.904 1.876) 2.672 1.730 ( 0.000 -2.938 -4.084) 5.031 1.730 ( 0.000 2.938 -4.084) 5.031 1.730 ( 0.000 -2.938 4.084) 5.031 1.730 ( 0.000 2.938 4.084) 5.031 1.930 ( 0.000 -2.191 -1.795) 2.832 1.930 ( 0.000 2.191 -1.795) 2.832 1.930 ( 0.000 -2.191 1.795) 2.832 1.930 ( 0.000 2.191 1.795) 2.832 2.192 ( 0.000 -0.185 -10.734) 10.736 2.192 ( 0.000 0.185 -10.734) 10.736 2.192 ( 0.000 -0.185 10.734) 10.736 2.192 ( 0.000 0.185 10.734) 10.736 2.304 ( 0.000 -0.060 -9.092) 9.093 2.304 ( 0.000 0.060 -9.092) 9.093 2.304 ( 0.000 -0.060 9.092) 9.093 2.304 ( 0.000 0.060 9.092) 9.093 2.536 ( 0.000 -1.099 -2.310) 2.558 2.536 ( 0.000 1.099 -2.310) 2.558 2.536 ( 0.000 -1.099 2.310) 2.558 2.536 ( 0.000 1.099 2.310) 2.558 3.087 ( 0.000 -0.467 -18.148) 18.154 3.087 ( 0.000 0.467 -18.148) 18.154 3.087 ( 0.000 -0.467 18.148) 18.154 3.087 ( 0.000 0.467 18.148) 18.154 3.597 ( 0.000 -0.369 -2.974) 2.997 3.597 ( 0.000 0.369 -2.974) 2.997 3.597 ( 0.000 -0.369 2.974) 2.997 3.597 ( 0.000 0.369 2.974) 2.997 3.658 ( 0.000 -0.319 -3.347) 3.362 3.658 ( 0.000 0.319 -3.347) 3.362 3.658 ( 0.000 -0.319 3.347) 3.362 3.658 ( 0.000 0.319 3.347) 3.362 3.749 ( 0.000 -0.687 -2.258) 2.361 3.749 ( 0.000 0.687 -2.258) 2.361 3.749 ( 0.000 -0.687 2.258) 2.361 3.749 ( 0.000 0.687 2.258) 2.361 3.776 ( 0.000 -0.175 -2.516) 2.522 3.776 ( 0.000 0.175 -2.516) 2.522 3.776 ( 0.000 -0.175 2.516) 2.522 3.776 ( 0.000 0.175 2.516) 2.522 3.915 ( 0.000 -0.071 -5.734) 5.735 3.915 ( 0.000 0.071 -5.734) 5.735 3.915 ( 0.000 -0.071 5.734) 5.735 3.915 ( 0.000 0.071 5.734) 5.735 4.204 ( 0.000 -1.093 -2.452) 2.684 4.204 ( 0.000 1.093 -2.452) 2.684 4.204 ( 0.000 -1.093 2.452) 2.684 4.204 ( 0.000 1.093 2.452) 2.684 4.431 ( 0.000 -1.496 -0.784) 1.689 4.431 ( 0.000 -1.496 0.784) 1.689 4.431 ( 0.000 1.496 -0.784) 1.689 4.431 ( 0.000 1.496 0.784) 1.689 4.518 ( 0.000 -0.172 -0.911) 0.927 4.518 ( 0.000 0.172 -0.911) 0.927 4.518 ( 0.000 -0.172 0.911) 0.927 4.518 ( 0.000 0.172 0.911) 0.927 4.877 ( 0.000 -0.319 -6.370) 6.378 4.877 ( 0.000 0.319 -6.370) 6.378 4.877 ( 0.000 -0.319 6.370) 6.378 4.877 ( 0.000 0.319 6.370) 6.378 5.132 ( 0.000 -0.316 -1.579) 1.610 5.132 ( 0.000 0.316 -1.579) 1.610 5.132 ( 0.000 -0.316 1.579) 1.610 5.132 ( 0.000 0.316 1.579) 1.610 5.313 ( 0.000 -0.425 -1.619) 1.674 5.313 ( 0.000 0.425 -1.619) 1.674 5.313 ( 0.000 -0.425 1.619) 1.674 5.313 ( 0.000 0.425 1.619) 1.674 5.424 ( 0.000 -1.967 -1.531) 2.492 5.424 ( 0.000 1.967 -1.531) 2.492 5.424 ( 0.000 -1.967 1.531) 2.492 5.424 ( 0.000 1.967 1.531) 2.492 6.189 ( 0.000 -1.447 -2.974) 3.308 6.189 ( 0.000 1.447 -2.974) 3.308 6.189 ( 0.000 -1.447 2.974) 3.308 6.189 ( 0.000 1.447 2.974) 3.308 7.276 ( 0.000 -1.386 -0.463) 1.461 7.276 ( 0.000 -1.386 0.463) 1.461 7.276 ( 0.000 1.386 -0.463) 1.461 7.276 ( 0.000 1.386 0.463) 1.461 7.563 ( 0.000 -1.590 -1.851) 2.440 7.563 ( 0.000 1.590 -1.851) 2.440 7.563 ( 0.000 -1.590 1.851) 2.440 7.563 ( 0.000 1.590 1.851) 2.440 9.026 ( 0.000 -0.706 -3.231) 3.307 9.026 ( 0.000 0.706 -3.231) 3.307 9.026 ( 0.000 -0.706 3.231) 3.307 9.026 ( 0.000 0.706 3.231) 3.307 9.629 ( 0.000 -0.133 -0.768) 0.780 9.629 ( 0.000 0.133 -0.768) 0.780 9.629 ( 0.000 -0.133 0.768) 0.780 9.629 ( 0.000 0.133 0.768) 0.780 9.681 ( 0.000 -0.116 -0.437) 0.452 9.681 ( 0.000 0.116 -0.437) 0.452 9.681 ( 0.000 -0.116 0.437) 0.452 9.681 ( 0.000 0.116 0.437) 0.452 10.131 ( 0.000 -0.420 -4.720) 4.738 10.131 ( 0.000 0.420 -4.720) 4.738 10.131 ( 0.000 -0.420 4.720) 4.738 10.131 ( 0.000 0.420 4.720) 4.738 10.790 ( 0.000 -0.772 -1.195) 1.423 10.790 ( 0.000 0.772 -1.195) 1.423 10.790 ( 0.000 -0.772 1.195) 1.423 10.790 ( 0.000 0.772 1.195) 1.423 10.919 ( 0.000 -0.138 -11.339) 11.340 10.919 ( 0.000 0.138 -11.339) 11.340 10.919 ( 0.000 -0.138 11.339) 11.340 10.919 ( 0.000 0.138 11.339) 11.340 11.066 ( 0.000 -2.622 -1.707) 3.129 11.066 ( 0.000 -2.622 1.707) 3.129 11.066 ( 0.000 2.622 -1.707) 3.129 11.066 ( 0.000 2.622 1.707) 3.129 11.887 ( 0.000 -0.041 -1.813) 1.814 11.887 ( 0.000 0.041 -1.813) 1.814 11.887 ( 0.000 -0.041 1.813) 1.814 11.887 ( 0.000 0.041 1.813) 1.814 11.920 ( 0.000 -0.674 -2.003) 2.113 11.920 ( 0.000 0.674 -2.003) 2.113 11.920 ( 0.000 -0.674 2.003) 2.113 11.920 ( 0.000 0.674 2.003) 2.113 12.149 ( 0.000 -0.029 -3.618) 3.618 12.149 ( 0.000 0.029 -3.618) 3.618 12.149 ( 0.000 -0.029 3.618) 3.618 12.149 ( 0.000 0.029 3.618) 3.618 12.328 ( 0.000 -0.083 -2.810) 2.811 12.328 ( 0.000 0.083 -2.810) 2.811 12.328 ( 0.000 -0.083 2.810) 2.811 12.328 ( 0.000 0.083 2.810) 2.811 12.396 ( 0.000 -0.084 -4.930) 4.931 12.396 ( 0.000 0.084 -4.930) 4.931 12.396 ( 0.000 -0.084 4.930) 4.931 12.396 ( 0.000 0.084 4.930) 4.931 12.698 ( 0.000 -0.177 -1.348) 1.359 12.698 ( 0.000 0.177 -1.348) 1.359 12.698 ( 0.000 -0.177 1.348) 1.359 12.698 ( 0.000 0.177 1.348) 1.359 12.797 ( 0.000 -0.391 -3.730) 3.750 12.797 ( 0.000 0.391 -3.730) 3.750 12.797 ( 0.000 -0.391 3.730) 3.750 12.797 ( 0.000 0.391 3.730) 3.750 13.172 ( 0.000 -0.018 -1.409) 1.409 13.172 ( 0.000 0.018 -1.409) 1.409 13.172 ( 0.000 -0.018 1.409) 1.409 13.172 ( 0.000 0.018 1.409) 1.409 13.193 ( 0.000 -0.361 -1.091) 1.149 13.193 ( 0.000 0.361 -1.091) 1.149 13.193 ( 0.000 -0.361 1.091) 1.149 13.193 ( 0.000 0.361 1.091) 1.149 13.497 ( 0.000 -0.308 -3.791) 3.803 13.497 ( 0.000 0.308 -3.791) 3.803 13.497 ( 0.000 -0.308 3.791) 3.803 13.497 ( 0.000 0.308 3.791) 3.803 ======================= Grid point 102 (34/36) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -1.372 -6.392 -8.352) 10.607 0.656 ( -1.372 6.317 -8.327) 10.541 0.656 ( -1.372 -6.317 8.327) 10.541 0.656 ( -1.372 6.392 8.352) 10.607 0.865 ( 2.089 -4.202 -3.737) 5.999 0.865 ( 2.089 2.701 -3.060) 4.585 0.865 ( 2.089 -2.701 3.060) 4.585 0.865 ( 2.089 4.202 3.737) 5.999 1.071 ( -0.895 -1.136 -3.812) 4.077 1.071 ( -0.895 0.951 -3.789) 4.008 1.071 ( -0.895 -0.951 3.789) 4.008 1.071 ( -0.895 1.136 3.812) 4.077 1.332 ( -1.197 -1.269 -1.904) 2.582 1.332 ( -1.197 -0.864 -1.800) 2.328 1.332 ( -1.197 0.864 1.800) 2.328 1.332 ( -1.197 1.269 1.904) 2.582 1.383 ( 1.368 -2.251 -1.903) 3.250 1.383 ( 1.368 -1.314 -1.462) 2.395 1.383 ( 1.368 1.314 1.462) 2.395 1.383 ( 1.368 2.251 1.903) 3.250 1.576 ( 2.825 -2.159 -2.423) 4.303 1.576 ( 2.825 1.572 -2.213) 3.917 1.576 ( 2.825 -1.572 2.213) 3.917 1.576 ( 2.825 2.159 2.423) 4.303 1.673 ( 0.891 -1.796 -1.493) 2.499 1.673 ( 0.891 1.789 -1.489) 2.492 1.673 ( 0.891 -1.789 1.489) 2.492 1.673 ( 0.891 1.796 1.493) 2.499 1.729 ( 0.136 -2.868 -4.339) 5.203 1.729 ( 0.136 2.830 -4.328) 5.173 1.729 ( 0.136 -2.830 4.328) 5.173 1.729 ( 0.136 2.868 4.339) 5.203 1.908 ( -2.350 -2.247 -2.623) 4.178 1.908 ( -2.350 2.122 -2.577) 4.083 1.908 ( -2.350 -2.122 2.577) 4.083 1.908 ( -2.350 2.247 2.623) 4.178 2.180 ( -1.150 -0.242 -11.247) 11.309 2.180 ( -1.150 0.194 -11.247) 11.307 2.180 ( -1.150 -0.194 11.247) 11.307 2.180 ( -1.150 0.242 11.247) 11.309 2.300 ( -0.246 -0.160 -5.658) 5.666 2.300 ( -0.246 0.155 -5.658) 5.666 2.300 ( -0.246 -0.155 5.658) 5.666 2.300 ( -0.246 0.160 5.658) 5.666 2.538 ( 0.100 -1.080 -4.272) 4.407 2.538 ( 0.100 1.074 -4.271) 4.405 2.538 ( 0.100 -1.074 4.271) 4.405 2.538 ( 0.100 1.080 4.272) 4.407 3.090 ( 0.229 -0.971 -18.238) 18.266 3.090 ( 0.229 0.970 -18.238) 18.266 3.090 ( 0.229 -0.970 18.238) 18.266 3.090 ( 0.229 0.971 18.238) 18.266 3.592 ( -0.468 -0.327 -3.243) 3.293 3.592 ( -0.468 0.326 -3.243) 3.293 3.592 ( -0.468 -0.326 3.243) 3.293 3.592 ( -0.468 0.327 3.243) 3.293 3.656 ( -0.127 -0.474 -3.522) 3.556 3.656 ( -0.127 0.473 -3.522) 3.556 3.656 ( -0.127 -0.473 3.522) 3.556 3.656 ( -0.127 0.474 3.522) 3.556 3.747 ( -0.164 -0.814 -2.062) 2.223 3.747 ( -0.164 0.814 -2.062) 2.223 3.747 ( -0.164 -0.814 2.062) 2.223 3.747 ( -0.164 0.814 2.062) 2.223 3.777 ( 0.115 -0.220 -2.429) 2.442 3.777 ( 0.115 0.220 -2.429) 2.442 3.777 ( 0.115 -0.220 2.429) 2.442 3.777 ( 0.115 0.220 2.429) 2.442 3.919 ( 0.375 -0.098 -5.444) 5.457 3.919 ( 0.375 0.098 -5.444) 5.457 3.919 ( 0.375 -0.098 5.444) 5.457 3.919 ( 0.375 0.098 5.444) 5.457 4.205 ( 0.118 -0.976 -2.465) 2.654 4.205 ( 0.118 0.973 -2.464) 2.652 4.205 ( 0.118 -0.973 2.464) 2.652 4.205 ( 0.118 0.976 2.465) 2.654 4.432 ( 0.098 -1.369 -0.838) 1.608 4.432 ( 0.098 -0.870 0.454) 0.986 4.432 ( 0.098 0.870 -0.454) 0.986 4.432 ( 0.098 1.369 0.838) 1.608 4.520 ( 0.140 -0.195 -0.968) 0.997 4.520 ( 0.140 0.193 -0.968) 0.997 4.520 ( 0.140 -0.193 0.968) 0.997 4.520 ( 0.140 0.195 0.968) 0.997 4.879 ( 0.233 -0.333 -6.460) 6.473 4.879 ( 0.233 0.323 -6.460) 6.472 4.879 ( 0.233 -0.323 6.460) 6.472 4.879 ( 0.233 0.333 6.460) 6.473 5.137 ( 0.472 -0.240 -1.738) 1.817 5.137 ( 0.472 0.237 -1.738) 1.817 5.137 ( 0.472 -0.237 1.738) 1.817 5.137 ( 0.472 0.240 1.738) 1.817 5.314 ( 0.084 -0.401 -1.628) 1.678 5.314 ( 0.084 0.394 -1.627) 1.676 5.314 ( 0.084 -0.394 1.627) 1.676 5.314 ( 0.084 0.401 1.628) 1.678 5.423 ( -0.158 -1.766 -1.463) 2.299 5.423 ( -0.158 1.712 -1.434) 2.239 5.423 ( -0.158 -1.712 1.434) 2.239 5.423 ( -0.158 1.766 1.463) 2.299 6.189 ( -0.013 -1.396 -3.136) 3.433 6.189 ( -0.013 1.395 -3.136) 3.433 6.189 ( -0.013 -1.395 3.136) 3.433 6.189 ( -0.013 1.396 3.136) 3.433 7.277 ( 0.140 -1.284 -0.461) 1.371 7.277 ( 0.140 -1.275 0.451) 1.360 7.277 ( 0.140 1.275 -0.451) 1.360 7.277 ( 0.140 1.284 0.461) 1.371 7.562 ( -0.157 -1.562 -1.954) 2.506 7.562 ( -0.157 1.561 -1.953) 2.505 7.562 ( -0.157 -1.561 1.953) 2.505 7.562 ( -0.157 1.562 1.954) 2.506 9.027 ( 0.127 -0.671 -3.235) 3.306 9.027 ( 0.127 0.671 -3.235) 3.306 9.027 ( 0.127 -0.671 3.235) 3.306 9.027 ( 0.127 0.671 3.235) 3.306 9.628 ( -0.149 -0.208 -0.987) 1.019 9.628 ( -0.149 0.208 -0.987) 1.019 9.628 ( -0.149 -0.208 0.987) 1.019 9.628 ( -0.149 0.208 0.987) 1.019 9.684 ( 0.239 -0.247 -0.731) 0.808 9.684 ( 0.239 0.247 -0.731) 0.808 9.684 ( 0.239 -0.247 0.731) 0.808 9.684 ( 0.239 0.247 0.731) 0.808 10.134 ( 0.352 -0.606 -4.918) 4.968 10.134 ( 0.352 0.606 -4.918) 4.968 10.134 ( 0.352 -0.606 4.918) 4.968 10.134 ( 0.352 0.606 4.918) 4.968 10.791 ( 0.063 -0.716 -1.144) 1.351 10.791 ( 0.063 0.716 -1.144) 1.351 10.791 ( 0.063 -0.716 1.144) 1.351 10.791 ( 0.063 0.716 1.144) 1.351 10.912 ( -0.676 -0.138 -11.020) 11.042 10.912 ( -0.676 0.138 -11.020) 11.042 10.912 ( -0.676 -0.138 11.020) 11.042 10.912 ( -0.676 0.138 11.020) 11.042 11.066 ( -0.058 -2.438 -1.680) 2.961 11.066 ( -0.058 1.860 -1.311) 2.276 11.066 ( -0.058 -1.860 1.311) 2.276 11.066 ( -0.058 2.438 1.680) 2.961 11.886 ( -0.095 -0.159 -1.854) 1.863 11.886 ( -0.095 0.156 -1.854) 1.863 11.886 ( -0.095 -0.156 1.854) 1.863 11.886 ( -0.095 0.159 1.854) 1.863 11.919 ( -0.082 -0.650 -1.960) 2.067 11.919 ( -0.082 0.646 -1.960) 2.065 11.919 ( -0.082 -0.646 1.960) 2.065 11.919 ( -0.082 0.650 1.960) 2.067 12.152 ( 0.321 -0.112 -3.573) 3.589 12.152 ( 0.321 0.112 -3.573) 3.589 12.152 ( 0.321 -0.112 3.573) 3.589 12.152 ( 0.321 0.112 3.573) 3.589 12.328 ( 0.070 -0.096 -2.759) 2.762 12.328 ( 0.070 0.096 -2.759) 2.762 12.328 ( 0.070 -0.096 2.759) 2.762 12.328 ( 0.070 0.096 2.759) 2.762 12.396 ( -0.069 -0.117 -4.861) 4.863 12.396 ( -0.069 0.117 -4.861) 4.863 12.396 ( -0.069 -0.117 4.861) 4.863 12.396 ( -0.069 0.117 4.861) 4.863 12.697 ( -0.039 -0.123 -1.235) 1.242 12.697 ( -0.039 0.089 -1.234) 1.237 12.697 ( -0.039 -0.089 1.234) 1.237 12.697 ( -0.039 0.123 1.235) 1.242 12.795 ( -0.249 -0.346 -3.648) 3.673 12.795 ( -0.249 0.342 -3.648) 3.672 12.795 ( -0.249 -0.342 3.648) 3.672 12.795 ( -0.249 0.346 3.648) 3.673 13.172 ( -0.012 -0.092 -1.411) 1.414 13.172 ( -0.012 0.092 -1.411) 1.414 13.172 ( -0.012 -0.092 1.411) 1.414 13.172 ( -0.012 0.092 1.411) 1.414 13.194 ( 0.124 -0.456 -1.186) 1.277 13.194 ( 0.124 0.452 -1.186) 1.275 13.194 ( 0.124 -0.452 1.186) 1.275 13.194 ( 0.124 0.456 1.186) 1.277 13.498 ( 0.052 -0.346 -3.833) 3.849 13.498 ( 0.052 0.346 -3.833) 3.849 13.498 ( 0.052 -0.346 3.833) 3.849 13.498 ( 0.052 0.346 3.833) 3.849 ======================= Grid point 106 (35/36) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -1.472 -6.778 -5.433) 8.811 0.628 ( -1.472 5.779 -4.893) 7.714 0.628 ( -1.472 -5.779 4.893) 7.714 0.628 ( -1.472 6.778 5.433) 8.811 0.903 ( 1.576 -3.305 -4.290) 5.640 0.903 ( 1.576 3.299 -4.289) 5.636 0.903 ( 1.576 -3.299 4.289) 5.636 0.903 ( 1.576 3.305 4.290) 5.640 1.071 ( 1.126 -2.324 -3.516) 4.363 1.071 ( 1.126 0.389 -3.167) 3.384 1.071 ( 1.126 -0.389 3.167) 3.384 1.071 ( 1.126 2.324 3.516) 4.363 1.298 ( -2.001 -2.517 -4.742) 5.729 1.298 ( -2.001 2.243 -4.681) 5.563 1.298 ( -2.001 -2.243 4.681) 5.563 1.298 ( -2.001 2.517 4.742) 5.729 1.428 ( 2.755 -4.744 -3.482) 6.498 1.428 ( 2.755 -0.021 -1.458) 3.117 1.428 ( 2.755 0.021 1.458) 3.117 1.428 ( 2.755 4.744 3.482) 6.498 1.619 ( 1.166 -0.793 -3.277) 3.568 1.619 ( 1.166 0.530 -3.254) 3.497 1.619 ( 1.166 -0.530 3.254) 3.497 1.619 ( 1.166 0.793 3.277) 3.568 1.683 ( 0.409 -1.237 -3.014) 3.284 1.683 ( 0.409 1.148 -2.998) 3.236 1.683 ( 0.409 -1.148 2.998) 3.236 1.683 ( 0.409 1.237 3.014) 3.284 1.746 ( 1.479 -1.222 -3.223) 3.751 1.746 ( 1.479 1.075 -3.200) 3.685 1.746 ( 1.479 -1.075 3.200) 3.685 1.746 ( 1.479 1.222 3.223) 3.751 1.851 ( -3.310 -2.455 -3.950) 5.708 1.851 ( -3.310 2.341 -3.919) 5.639 1.851 ( -3.310 -2.341 3.919) 5.639 1.851 ( -3.310 2.455 3.950) 5.708 2.160 ( -0.870 -0.565 -12.002) 12.047 2.160 ( -0.870 0.531 -12.001) 12.045 2.160 ( -0.870 -0.531 12.001) 12.045 2.160 ( -0.870 0.565 12.002) 12.047 2.297 ( -0.077 -0.392 -1.581) 1.631 2.297 ( -0.077 0.389 -1.581) 1.630 2.297 ( -0.077 -0.389 1.581) 1.630 2.297 ( -0.077 0.392 1.581) 1.631 2.536 ( -0.292 -0.949 -7.510) 7.576 2.536 ( -0.292 0.940 -7.510) 7.574 2.536 ( -0.292 -0.940 7.510) 7.574 2.536 ( -0.292 0.949 7.510) 7.576 3.094 ( 0.250 -1.433 -18.374) 18.432 3.094 ( 0.250 1.432 -18.374) 18.431 3.094 ( 0.250 -1.432 18.374) 18.431 3.094 ( 0.250 1.433 18.374) 18.432 3.582 ( -0.490 -0.335 -3.795) 3.841 3.582 ( -0.490 0.334 -3.795) 3.841 3.582 ( -0.490 -0.334 3.795) 3.841 3.582 ( -0.490 0.335 3.795) 3.841 3.654 ( -0.082 -0.824 -3.792) 3.881 3.654 ( -0.082 0.822 -3.792) 3.881 3.654 ( -0.082 -0.822 3.792) 3.881 3.654 ( -0.082 0.824 3.792) 3.881 3.744 ( -0.140 -0.967 -1.729) 1.986 3.744 ( -0.140 0.952 -1.726) 1.976 3.744 ( -0.140 -0.952 1.726) 1.976 3.744 ( -0.140 0.967 1.729) 1.986 3.779 ( 0.088 -0.223 -2.294) 2.306 3.779 ( 0.088 0.222 -2.294) 2.306 3.779 ( 0.088 -0.222 2.294) 2.306 3.779 ( 0.088 0.223 2.294) 2.306 3.926 ( 0.296 -0.076 -4.810) 4.820 3.926 ( 0.296 0.076 -4.810) 4.820 3.926 ( 0.296 -0.076 4.810) 4.820 3.926 ( 0.296 0.076 4.810) 4.820 4.207 ( 0.084 -0.695 -2.489) 2.585 4.207 ( 0.084 0.694 -2.489) 2.585 4.207 ( 0.084 -0.694 2.489) 2.585 4.207 ( 0.084 0.695 2.489) 2.585 4.434 ( 0.106 -1.055 -0.967) 1.435 4.434 ( 0.106 1.021 -0.951) 1.399 4.434 ( 0.106 -1.021 0.951) 1.399 4.434 ( 0.106 1.055 0.967) 1.435 4.522 ( 0.117 -0.228 -1.044) 1.075 4.522 ( 0.117 0.227 -1.044) 1.075 4.522 ( 0.117 -0.227 1.044) 1.075 4.522 ( 0.117 0.228 1.044) 1.075 4.884 ( 0.228 -0.285 -6.687) 6.697 4.884 ( 0.228 0.277 -6.687) 6.696 4.884 ( 0.228 -0.277 6.687) 6.696 4.884 ( 0.228 0.285 6.687) 6.697 5.146 ( 0.401 -0.199 -1.987) 2.037 5.146 ( 0.401 0.194 -1.987) 2.037 5.146 ( 0.401 -0.194 1.987) 2.037 5.146 ( 0.401 0.199 1.987) 2.037 5.316 ( 0.112 -0.722 -1.615) 1.773 5.316 ( 0.112 0.722 -1.615) 1.773 5.316 ( 0.112 -0.722 1.615) 1.773 5.316 ( 0.112 0.722 1.615) 1.773 5.420 ( -0.139 -1.278 -1.343) 1.859 5.420 ( -0.139 1.249 -1.331) 1.831 5.420 ( -0.139 -1.249 1.331) 1.831 5.420 ( -0.139 1.278 1.343) 1.859 6.189 ( -0.022 -1.271 -3.461) 3.687 6.189 ( -0.022 1.270 -3.461) 3.687 6.189 ( -0.022 -1.270 3.461) 3.687 6.189 ( -0.022 1.271 3.461) 3.687 7.280 ( 0.157 -1.039 -0.488) 1.159 7.280 ( 0.157 -0.989 0.439) 1.094 7.280 ( 0.157 0.989 -0.439) 1.094 7.280 ( 0.157 1.039 0.488) 1.159 7.558 ( -0.155 -1.511 -2.156) 2.637 7.558 ( -0.155 1.511 -2.156) 2.637 7.558 ( -0.155 -1.511 2.156) 2.637 7.558 ( -0.155 1.511 2.156) 2.637 9.030 ( 0.158 -0.576 -3.239) 3.294 9.030 ( 0.158 0.576 -3.239) 3.294 9.030 ( 0.158 -0.576 3.239) 3.294 9.030 ( 0.158 0.576 3.239) 3.294 9.625 ( -0.134 -0.252 -1.206) 1.239 9.625 ( -0.134 0.252 -1.206) 1.239 9.625 ( -0.134 -0.252 1.206) 1.239 9.625 ( -0.134 0.252 1.206) 1.239 9.688 ( 0.206 -0.304 -1.017) 1.082 9.688 ( 0.206 0.303 -1.017) 1.081 9.688 ( 0.206 -0.303 1.017) 1.081 9.688 ( 0.206 0.304 1.017) 1.082 10.142 ( 0.373 -0.861 -5.332) 5.414 10.142 ( 0.373 0.861 -5.332) 5.414 10.142 ( 0.373 -0.861 5.332) 5.414 10.142 ( 0.373 0.861 5.332) 5.414 10.792 ( 0.043 -0.549 -0.991) 1.134 10.792 ( 0.043 0.548 -0.991) 1.134 10.792 ( 0.043 -0.548 0.991) 1.134 10.792 ( 0.043 0.549 0.991) 1.134 10.898 ( -0.666 -0.137 -10.306) 10.328 10.898 ( -0.666 0.137 -10.306) 10.328 10.898 ( -0.666 -0.137 10.306) 10.328 10.898 ( -0.666 0.137 10.306) 10.328 11.064 ( -0.056 -2.001 -1.641) 2.589 11.064 ( -0.056 1.983 -1.631) 2.568 11.064 ( -0.056 -1.983 1.631) 2.568 11.064 ( -0.056 2.001 1.641) 2.589 11.884 ( -0.094 -0.419 -1.927) 1.974 11.884 ( -0.094 0.416 -1.927) 1.973 11.884 ( -0.094 -0.416 1.927) 1.973 11.884 ( -0.094 0.419 1.927) 1.974 11.918 ( -0.049 -0.575 -1.893) 1.979 11.918 ( -0.049 0.570 -1.892) 1.977 11.918 ( -0.049 -0.570 1.892) 1.977 11.918 ( -0.049 0.575 1.893) 1.979 12.158 ( 0.314 -0.200 -3.473) 3.493 12.158 ( 0.314 0.200 -3.473) 3.493 12.158 ( 0.314 -0.200 3.473) 3.493 12.158 ( 0.314 0.200 3.473) 3.493 12.330 ( 0.096 -0.102 -2.713) 2.716 12.330 ( 0.096 0.102 -2.713) 2.716 12.330 ( 0.096 -0.102 2.713) 2.716 12.330 ( 0.096 0.102 2.713) 2.716 12.394 ( -0.123 -0.110 -4.788) 4.791 12.394 ( -0.123 0.110 -4.788) 4.791 12.394 ( -0.123 -0.110 4.788) 4.791 12.394 ( -0.123 0.110 4.788) 4.791 12.697 ( -0.017 -0.186 -0.994) 1.012 12.697 ( -0.017 0.134 -0.991) 1.000 12.697 ( -0.017 -0.134 0.991) 1.000 12.697 ( -0.017 0.186 0.994) 1.012 12.790 ( -0.267 -0.338 -3.391) 3.418 12.790 ( -0.267 0.335 -3.391) 3.418 12.790 ( -0.267 -0.335 3.391) 3.418 12.790 ( -0.267 0.338 3.391) 3.418 13.171 ( -0.016 -0.186 -1.371) 1.384 13.171 ( -0.016 0.186 -1.371) 1.384 13.171 ( -0.016 -0.186 1.371) 1.384 13.171 ( -0.016 0.186 1.371) 1.384 13.196 ( 0.137 -0.632 -1.336) 1.484 13.196 ( 0.137 0.628 -1.335) 1.482 13.196 ( 0.137 -0.628 1.335) 1.482 13.196 ( 0.137 0.632 1.336) 1.484 13.499 ( 0.056 -0.413 -3.904) 3.926 13.499 ( 0.056 0.413 -3.904) 3.926 13.499 ( 0.056 -0.413 3.904) 3.926 13.499 ( 0.056 0.413 3.904) 3.926 ======================= Grid point 110 (36/36) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 -6.864 -6.124) 9.199 0.612 ( 0.000 6.864 -6.124) 9.199 0.612 ( 0.000 -6.864 6.124) 9.199 0.612 ( 0.000 6.864 6.124) 9.199 0.917 ( 0.000 -1.957 -5.564) 5.898 0.917 ( 0.000 1.957 -5.564) 5.898 0.917 ( 0.000 -1.957 5.564) 5.898 0.917 ( 0.000 1.957 5.564) 5.898 1.090 ( 0.000 -0.325 -2.803) 2.822 1.090 ( 0.000 0.325 -2.803) 2.822 1.090 ( 0.000 -0.325 2.803) 2.822 1.090 ( 0.000 0.325 2.803) 2.822 1.276 ( 0.000 -2.269 -5.852) 6.276 1.276 ( 0.000 2.269 -5.852) 6.276 1.276 ( 0.000 -2.269 5.852) 6.276 1.276 ( 0.000 2.269 5.852) 6.276 1.458 ( 0.000 -4.752 -2.904) 5.569 1.458 ( 0.000 -4.752 2.904) 5.569 1.458 ( 0.000 4.752 -2.904) 5.569 1.458 ( 0.000 4.752 2.904) 5.569 1.622 ( 0.000 -0.297 -1.837) 1.861 1.622 ( 0.000 0.297 -1.837) 1.861 1.622 ( 0.000 -0.297 1.837) 1.861 1.622 ( 0.000 0.297 1.837) 1.861 1.693 ( 0.000 -1.716 -3.821) 4.188 1.693 ( 0.000 1.716 -3.821) 4.188 1.693 ( 0.000 -1.716 3.821) 4.188 1.693 ( 0.000 1.716 3.821) 4.188 1.762 ( 0.000 -2.883 -3.851) 4.810 1.762 ( 0.000 2.883 -3.851) 4.810 1.762 ( -0.000 -2.883 3.851) 4.810 1.762 ( 0.000 2.883 3.851) 4.810 1.814 ( 0.000 -1.408 -3.326) 3.612 1.814 ( 0.000 1.408 -3.326) 3.612 1.814 ( 0.000 -1.408 3.326) 3.612 1.814 ( 0.000 1.408 3.326) 3.612 2.151 ( 0.000 -0.533 -12.136) 12.147 2.151 ( 0.000 0.533 -12.136) 12.147 2.151 ( 0.000 -0.533 12.136) 12.147 2.151 ( 0.000 0.533 12.136) 12.147 2.297 ( 0.000 -0.449 -0.749) 0.873 2.297 ( 0.000 0.449 -0.749) 0.873 2.297 ( 0.000 -0.449 0.749) 0.873 2.297 ( 0.000 0.449 0.749) 0.873 2.532 ( 0.000 -0.834 -8.939) 8.978 2.532 ( 0.000 0.834 -8.939) 8.978 2.532 ( 0.000 -0.834 8.939) 8.978 2.532 ( 0.000 0.834 8.939) 8.978 3.097 ( 0.000 -1.569 -18.421) 18.488 3.097 ( 0.000 1.569 -18.421) 18.488 3.097 ( 0.000 -1.569 18.421) 18.488 3.097 ( 0.000 1.569 18.421) 18.488 3.577 ( 0.000 -0.369 -4.059) 4.075 3.577 ( 0.000 0.369 -4.059) 4.075 3.577 ( 0.000 -0.369 4.059) 4.075 3.577 ( 0.000 0.369 4.059) 4.075 3.653 ( 0.000 -1.000 -3.902) 4.028 3.653 ( 0.000 1.000 -3.902) 4.028 3.653 ( 0.000 -1.000 3.902) 4.028 3.653 ( 0.000 1.000 3.902) 4.028 3.743 ( 0.000 -1.019 -1.579) 1.880 3.743 ( 0.000 1.019 -1.579) 1.880 3.743 ( 0.000 -1.019 1.579) 1.880 3.743 ( 0.000 1.019 1.579) 1.880 3.780 ( 0.000 -0.172 -2.245) 2.251 3.780 ( 0.000 0.172 -2.245) 2.251 3.780 ( 0.000 -0.172 2.245) 2.251 3.780 ( 0.000 0.172 2.245) 2.251 3.929 ( 0.000 -0.038 -4.460) 4.460 3.929 ( 0.000 0.038 -4.460) 4.460 3.929 ( 0.000 -0.038 4.460) 4.460 3.929 ( 0.000 0.038 4.460) 4.460 4.208 ( 0.000 -0.503 -2.498) 2.548 4.208 ( 0.000 0.503 -2.498) 2.548 4.208 ( 0.000 -0.503 2.498) 2.548 4.208 ( 0.000 0.503 2.498) 2.548 4.435 ( 0.000 -0.854 -1.039) 1.345 4.435 ( 0.000 0.854 -1.039) 1.345 4.435 ( 0.000 -0.854 1.039) 1.345 4.435 ( 0.000 0.854 1.039) 1.345 4.524 ( 0.000 -0.240 -1.066) 1.092 4.524 ( 0.000 0.240 -1.066) 1.092 4.524 ( 0.000 -0.240 1.066) 1.092 4.524 ( 0.000 0.240 1.066) 1.092 4.886 ( 0.000 -0.235 -6.820) 6.824 4.886 ( 0.000 0.235 -6.820) 6.824 4.886 ( 0.000 -0.235 6.820) 6.824 4.886 ( 0.000 0.235 6.820) 6.824 5.150 ( 0.000 -0.228 -2.074) 2.086 5.150 ( 0.000 0.228 -2.074) 2.086 5.150 ( 0.000 -0.228 2.074) 2.086 5.150 ( 0.000 0.228 2.074) 2.086 5.317 ( 0.000 -0.986 -1.589) 1.870 5.317 ( 0.000 0.986 -1.589) 1.870 5.317 ( 0.000 -0.986 1.589) 1.870 5.317 ( 0.000 0.986 1.589) 1.870 5.418 ( 0.000 -0.955 -1.284) 1.600 5.418 ( 0.000 0.955 -1.284) 1.600 5.418 ( 0.000 -0.955 1.284) 1.600 5.418 ( 0.000 0.955 1.284) 1.600 6.188 ( 0.000 -1.196 -3.624) 3.817 6.188 ( 0.000 1.196 -3.624) 3.817 6.188 ( 0.000 -1.196 3.624) 3.817 6.188 ( 0.000 1.196 3.624) 3.817 7.282 ( 0.000 -0.895 -0.513) 1.032 7.282 ( 0.000 -0.895 0.513) 1.032 7.282 ( 0.000 0.895 -0.513) 1.032 7.282 ( 0.000 0.895 0.513) 1.032 7.557 ( 0.000 -1.488 -2.256) 2.703 7.557 ( 0.000 1.488 -2.256) 2.703 7.557 ( 0.000 -1.488 2.256) 2.703 7.557 ( 0.000 1.488 2.256) 2.703 9.031 ( 0.000 -0.513 -3.240) 3.280 9.031 ( 0.000 0.513 -3.240) 3.280 9.031 ( 0.000 -0.513 3.240) 3.280 9.031 ( 0.000 0.513 3.240) 3.280 9.624 ( 0.000 -0.254 -1.266) 1.291 9.624 ( 0.000 0.254 -1.266) 1.291 9.624 ( 0.000 -0.254 1.266) 1.291 9.624 ( 0.000 0.254 1.266) 1.291 9.690 ( 0.000 -0.298 -1.107) 1.146 9.690 ( 0.000 0.298 -1.107) 1.146 9.690 ( 0.000 -0.298 1.107) 1.146 9.690 ( 0.000 0.298 1.107) 1.146 10.146 ( 0.000 -0.964 -5.549) 5.632 10.146 ( 0.000 0.964 -5.549) 5.632 10.146 ( 0.000 -0.964 5.549) 5.632 10.146 ( 0.000 0.964 5.549) 5.632 10.792 ( 0.000 -0.411 -0.878) 0.969 10.792 ( 0.000 0.411 -0.878) 0.969 10.792 ( 0.000 -0.411 0.878) 0.969 10.792 ( 0.000 0.411 0.878) 0.969 10.891 ( 0.000 -0.143 -9.901) 9.902 10.891 ( 0.000 0.143 -9.901) 9.902 10.891 ( 0.000 -0.143 9.901) 9.902 10.891 ( 0.000 0.143 9.901) 9.902 11.064 ( 0.000 -1.734 -1.629) 2.379 11.064 ( 0.000 1.734 -1.629) 2.379 11.064 ( 0.000 -1.734 1.629) 2.379 11.064 ( 0.000 1.734 1.629) 2.379 11.883 ( 0.000 -0.536 -1.962) 2.034 11.883 ( 0.000 0.536 -1.962) 2.034 11.883 ( 0.000 -0.536 1.962) 2.034 11.883 ( 0.000 0.536 1.962) 2.034 11.917 ( 0.000 -0.531 -1.871) 1.945 11.917 ( 0.000 0.531 -1.871) 1.945 11.917 ( 0.000 -0.531 1.871) 1.945 11.917 ( 0.000 0.531 1.871) 1.945 12.162 ( 0.000 -0.236 -3.420) 3.428 12.162 ( 0.000 0.236 -3.420) 3.428 12.162 ( 0.000 -0.236 3.420) 3.428 12.162 ( 0.000 0.236 3.420) 3.428 12.331 ( 0.000 -0.099 -2.727) 2.729 12.331 ( 0.000 0.099 -2.727) 2.729 12.331 ( 0.000 -0.099 2.727) 2.729 12.331 ( 0.000 0.099 2.727) 2.729 12.392 ( 0.000 -0.054 -4.793) 4.793 12.392 ( 0.000 0.054 -4.793) 4.793 12.392 ( 0.000 -0.054 4.793) 4.793 12.392 ( 0.000 0.054 4.793) 4.793 12.697 ( 0.000 -0.268 -0.879) 0.919 12.697 ( 0.000 0.268 -0.879) 0.919 12.697 ( 0.000 -0.268 0.879) 0.919 12.697 ( 0.000 0.268 0.879) 0.919 12.787 ( 0.000 -0.355 -3.218) 3.237 12.787 ( 0.000 0.355 -3.218) 3.237 12.787 ( 0.000 -0.355 3.218) 3.237 12.787 ( 0.000 0.355 3.218) 3.237 13.171 ( 0.000 -0.230 -1.337) 1.356 13.171 ( 0.000 0.230 -1.337) 1.356 13.171 ( 0.000 -0.230 1.337) 1.356 13.171 ( 0.000 0.230 1.337) 1.356 13.198 ( 0.000 -0.710 -1.397) 1.567 13.198 ( 0.000 0.710 -1.397) 1.567 13.198 ( 0.000 -0.710 1.397) 1.567 13.198 ( 0.000 0.710 1.397) 1.567 13.499 ( 0.000 -0.445 -3.933) 3.958 13.499 ( 0.000 0.445 -3.933) 3.958 13.499 ( 0.000 -0.445 3.933) 3.958 13.499 ( 0.000 0.445 3.933) 3.958 =================== 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 3/17280 10.0 2.100 4.442 7.097 0.000 0.000 0.000 3/17280 20.0 0.719 1.481 2.879 0.000 0.000 0.000 3/17280 30.0 0.441 0.892 2.014 0.000 0.000 0.000 3/17280 40.0 0.323 0.647 1.701 0.000 0.000 0.000 3/17280 50.0 0.256 0.510 1.510 0.000 0.000 0.000 3/17280 60.0 0.212 0.423 1.359 0.000 0.000 0.000 3/17280 70.0 0.182 0.362 1.233 0.000 0.000 0.000 3/17280 80.0 0.159 0.317 1.126 0.000 0.000 0.000 3/17280 90.0 0.141 0.282 1.036 0.000 0.000 0.000 3/17280 100.0 0.127 0.254 0.960 0.000 0.000 0.000 3/17280 110.0 0.116 0.232 0.894 0.000 0.000 0.000 3/17280 120.0 0.106 0.213 0.837 0.000 0.000 0.000 3/17280 130.0 0.098 0.197 0.787 0.000 0.000 0.000 3/17280 140.0 0.091 0.184 0.744 0.000 0.000 0.000 3/17280 150.0 0.085 0.172 0.704 0.000 0.000 0.000 3/17280 160.0 0.080 0.161 0.669 0.000 0.000 0.000 3/17280 170.0 0.075 0.152 0.637 0.000 0.000 0.000 3/17280 180.0 0.071 0.144 0.608 0.000 0.000 0.000 3/17280 190.0 0.067 0.137 0.582 0.000 0.000 0.000 3/17280 200.0 0.064 0.130 0.558 0.000 0.000 0.000 3/17280 210.0 0.061 0.124 0.535 0.000 0.000 0.000 3/17280 220.0 0.058 0.119 0.515 0.000 0.000 0.000 3/17280 230.0 0.056 0.114 0.495 0.000 0.000 0.000 3/17280 240.0 0.054 0.109 0.478 0.000 0.000 0.000 3/17280 250.0 0.051 0.105 0.461 0.000 0.000 0.000 3/17280 260.0 0.049 0.101 0.445 0.000 0.000 0.000 3/17280 270.0 0.048 0.097 0.431 0.000 0.000 0.000 3/17280 280.0 0.046 0.094 0.417 0.000 0.000 0.000 3/17280 290.0 0.044 0.091 0.404 0.000 0.000 0.000 3/17280 300.0 0.043 0.088 0.392 0.000 0.000 0.000 3/17280 310.0 0.042 0.085 0.381 0.000 0.000 0.000 3/17280 320.0 0.040 0.082 0.370 0.000 0.000 0.000 3/17280 330.0 0.039 0.080 0.360 0.000 0.000 0.000 3/17280 340.0 0.038 0.078 0.350 0.000 0.000 0.000 3/17280 350.0 0.037 0.075 0.341 0.000 0.000 0.000 3/17280 360.0 0.036 0.073 0.332 0.000 0.000 0.000 3/17280 370.0 0.035 0.071 0.324 0.000 0.000 0.000 3/17280 380.0 0.034 0.070 0.316 0.000 0.000 0.000 3/17280 390.0 0.033 0.068 0.308 0.000 0.000 0.000 3/17280 400.0 0.032 0.066 0.301 0.000 0.000 0.000 3/17280 410.0 0.031 0.065 0.294 0.000 0.000 0.000 3/17280 420.0 0.031 0.063 0.288 0.000 0.000 0.000 3/17280 430.0 0.030 0.062 0.281 0.000 0.000 0.000 3/17280 440.0 0.029 0.060 0.275 0.000 0.000 0.000 3/17280 450.0 0.029 0.059 0.269 0.000 0.000 0.000 3/17280 460.0 0.028 0.058 0.264 0.000 0.000 0.000 3/17280 470.0 0.027 0.056 0.259 0.000 0.000 0.000 3/17280 480.0 0.027 0.055 0.253 0.000 0.000 0.000 3/17280 490.0 0.026 0.054 0.249 0.000 0.000 0.000 3/17280 500.0 0.026 0.053 0.244 0.000 0.000 0.000 3/17280 510.0 0.025 0.052 0.239 0.000 0.000 0.000 3/17280 520.0 0.025 0.051 0.235 0.000 0.000 0.000 3/17280 530.0 0.024 0.050 0.231 0.000 0.000 0.000 3/17280 540.0 0.024 0.049 0.226 0.000 0.000 0.000 3/17280 550.0 0.024 0.048 0.223 0.000 0.000 0.000 3/17280 560.0 0.023 0.047 0.219 0.000 0.000 0.000 3/17280 570.0 0.023 0.047 0.215 0.000 0.000 0.000 3/17280 580.0 0.022 0.046 0.211 0.000 0.000 0.000 3/17280 590.0 0.022 0.045 0.208 0.000 0.000 0.000 3/17280 600.0 0.022 0.044 0.205 0.000 0.000 0.000 3/17280 610.0 0.021 0.044 0.201 0.000 0.000 0.000 3/17280 620.0 0.021 0.043 0.198 0.000 0.000 0.000 3/17280 630.0 0.021 0.042 0.195 0.000 0.000 0.000 3/17280 640.0 0.020 0.042 0.192 0.000 0.000 0.000 3/17280 650.0 0.020 0.041 0.189 0.000 0.000 0.000 3/17280 660.0 0.020 0.040 0.187 0.000 0.000 0.000 3/17280 670.0 0.019 0.040 0.184 0.000 0.000 0.000 3/17280 680.0 0.019 0.039 0.181 0.000 0.000 0.000 3/17280 690.0 0.019 0.039 0.179 0.000 0.000 0.000 3/17280 700.0 0.018 0.038 0.176 0.000 0.000 0.000 3/17280 710.0 0.018 0.038 0.174 0.000 0.000 0.000 3/17280 720.0 0.018 0.037 0.171 0.000 0.000 0.000 3/17280 730.0 0.018 0.037 0.169 0.000 0.000 0.000 3/17280 740.0 0.017 0.036 0.167 0.000 0.000 0.000 3/17280 750.0 0.017 0.036 0.165 0.000 0.000 0.000 3/17280 760.0 0.017 0.035 0.163 0.000 0.000 0.000 3/17280 770.0 0.017 0.035 0.160 0.000 0.000 0.000 3/17280 780.0 0.017 0.034 0.158 0.000 0.000 0.000 3/17280 790.0 0.016 0.034 0.157 0.000 0.000 0.000 3/17280 800.0 0.016 0.033 0.155 0.000 0.000 0.000 3/17280 810.0 0.016 0.033 0.153 0.000 0.000 0.000 3/17280 820.0 0.016 0.033 0.151 0.000 0.000 0.000 3/17280 830.0 0.016 0.032 0.149 0.000 0.000 0.000 3/17280 840.0 0.015 0.032 0.147 0.000 0.000 0.000 3/17280 850.0 0.015 0.031 0.146 0.000 0.000 0.000 3/17280 860.0 0.015 0.031 0.144 0.000 0.000 0.000 3/17280 870.0 0.015 0.031 0.142 0.000 0.000 0.000 3/17280 880.0 0.015 0.030 0.141 0.000 0.000 0.000 3/17280 890.0 0.015 0.030 0.139 0.000 0.000 0.000 3/17280 900.0 0.014 0.030 0.138 0.000 0.000 0.000 3/17280 910.0 0.014 0.029 0.136 0.000 0.000 0.000 3/17280 920.0 0.014 0.029 0.135 0.000 0.000 0.000 3/17280 930.0 0.014 0.029 0.133 0.000 0.000 0.000 3/17280 940.0 0.014 0.028 0.132 0.000 0.000 0.000 3/17280 950.0 0.014 0.028 0.131 0.000 0.000 0.000 3/17280 960.0 0.013 0.028 0.129 0.000 0.000 0.000 3/17280 970.0 0.013 0.028 0.128 0.000 0.000 0.000 3/17280 980.0 0.013 0.027 0.127 0.000 0.000 0.000 3/17280 990.0 0.013 0.027 0.125 0.000 0.000 0.000 3/17280 1000.0 0.013 0.027 0.124 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m644.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:15:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|