----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:12:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.911175949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942016280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.569579650000000 Atomic positions (fractional): *1 Sr 0.11262067134351 0.67221780763955 0.74736133299237 87.620 *2 Sr 0.25440484482543 0.92656271164708 0.24767559600971 87.620 3 Sr 0.61262067134351 0.82778219236045 0.74736133299237 87.620 4 Sr 0.11262067134351 0.67221780763955 0.25263866700763 87.620 5 Sr 0.88737932865649 0.32778219236045 0.25263866700763 87.620 6 Sr 0.61262067134351 0.82778219236045 0.25263866700763 87.620 7 Sr 0.75440484482543 0.57343728835292 0.24767559600971 87.620 8 Sr 0.25440484482543 0.92656271164708 0.75232440399029 87.620 9 Sr 0.38737932865649 0.17221780763955 0.74736133299237 87.620 10 Sr 0.38737932865649 0.17221780763955 0.25263866700763 87.620 11 Sr 0.24559515517457 0.42656271164707 0.24767559600971 87.620 12 Sr 0.75440484482543 0.57343728835292 0.75232440399029 87.620 13 Sr 0.24559515517457 0.42656271164707 0.75232440399029 87.620 14 Sr 0.74559515517457 0.07343728835292 0.75232440399029 87.620 15 Sr 0.74559515517457 0.07343728835292 0.24767559600971 87.620 16 Sr 0.88737932865649 0.32778219236045 0.74736133299237 87.620 *17 Sn 0.91356719434352 0.82531252381385 0.50000000000000 118.710 18 Sn 0.08643280565648 0.17468747618615 0.50000000000000 118.710 19 Sn 0.58643280565648 0.32531252381385 0.50000000000000 118.710 20 Sn 0.41356719434352 0.67468747618615 0.50000000000000 118.710 *21 Sn 0.95003749745090 0.89254718057759 0.00000000000000 118.710 22 Sn 0.45003749745090 0.60745281942241 0.00000000000000 118.710 23 Sn 0.54996250254910 0.39254718057759 0.00000000000000 118.710 24 Sn 0.04996250254910 0.10745281942241 0.00000000000000 118.710 *25 Se 0.74326901112171 0.43334278933900 0.50000000000000 78.960 26 Se 0.75673098887829 0.93334278933900 0.50000000000000 78.960 *27 Se 0.12882786636968 0.24675476280629 0.76068148352773 78.960 28 Se 0.12882786636968 0.24675476280629 0.23931851647228 78.960 *29 Se 0.13707140777355 0.81205647663285 0.00000000000000 78.960 *30 Se 0.00000000000000 0.00000000000000 0.22892389009108 78.960 31 Se 0.50000000000000 0.50000000000000 0.22892389009108 78.960 32 Se 0.00000000000000 0.00000000000000 0.77107610990892 78.960 *33 Se 0.46285567914285 0.92854663658248 0.00000000000000 78.960 34 Se 0.50000000000000 0.50000000000000 0.77107610990892 78.960 *35 Se 0.24126460575147 0.57166955688957 0.00000000000000 78.960 36 Se 0.36292859222645 0.31205647663285 0.00000000000000 78.960 37 Se 0.53714432085715 0.07145336341752 0.00000000000000 78.960 *38 Se 0.54131173591426 0.06994028250788 0.50000000000000 78.960 39 Se 0.25873539424852 0.07166955688958 0.00000000000000 78.960 *40 Se 0.62827680839031 0.68113422748108 0.50000000000000 78.960 41 Se 0.87117213363032 0.75324523719371 0.23931851647228 78.960 42 Se 0.86292859222645 0.18794352336715 0.00000000000000 78.960 43 Se 0.12827680839031 0.81886577251892 0.50000000000000 78.960 44 Se 0.37117213363032 0.74675476280629 0.23931851647228 78.960 45 Se 0.62882786636968 0.25324523719371 0.76068148352773 78.960 46 Se 0.25673098887829 0.56665721066100 0.50000000000000 78.960 47 Se 0.74126460575148 0.92833044311043 0.00000000000000 78.960 48 Se 0.95868826408574 0.56994028250788 0.50000000000000 78.960 49 Se 0.24326901112171 0.06665721066100 0.50000000000000 78.960 50 Se 0.87172319160969 0.18113422748108 0.50000000000000 78.960 51 Se 0.87117213363032 0.75324523719371 0.76068148352773 78.960 52 Se 0.04131173591426 0.43005971749212 0.50000000000000 78.960 53 Se 0.45868826408574 0.93005971749212 0.50000000000000 78.960 54 Se 0.37117213363032 0.74675476280629 0.76068148352773 78.960 55 Se 0.75873539424852 0.42833044311043 0.00000000000000 78.960 56 Se 0.37172319160969 0.31886577251892 0.50000000000000 78.960 57 Se 0.03714432085715 0.42854663658248 0.00000000000000 78.960 58 Se 0.63707140777355 0.68794352336715 0.00000000000000 78.960 59 Se 0.96285567914285 0.57145336341752 0.00000000000000 78.960 60 Se 0.62882786636968 0.25324523719371 0.23931851647228 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.911175949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942016280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.569579650000000 Atomic positions (fractional): *1 Sr 0.11262067134351 0.67221780763955 0.74736133299237 87.620 > 1 *2 Sr 0.25440484482543 0.92656271164708 0.24767559600971 87.620 > 2 3 Sr 0.61262067134351 0.82778219236045 0.74736133299237 87.620 > 3 4 Sr 0.11262067134351 0.67221780763955 0.25263866700763 87.620 > 4 5 Sr 0.88737932865649 0.32778219236045 0.25263866700763 87.620 > 5 6 Sr 0.61262067134351 0.82778219236045 0.25263866700763 87.620 > 6 7 Sr 0.75440484482543 0.57343728835292 0.24767559600971 87.620 > 7 8 Sr 0.25440484482543 0.92656271164708 0.75232440399029 87.620 > 8 9 Sr 0.38737932865649 0.17221780763955 0.74736133299237 87.620 > 9 10 Sr 0.38737932865649 0.17221780763955 0.25263866700763 87.620 > 10 11 Sr 0.24559515517457 0.42656271164707 0.24767559600971 87.620 > 11 12 Sr 0.75440484482543 0.57343728835292 0.75232440399029 87.620 > 12 13 Sr 0.24559515517457 0.42656271164707 0.75232440399029 87.620 > 13 14 Sr 0.74559515517457 0.07343728835292 0.75232440399029 87.620 > 14 15 Sr 0.74559515517457 0.07343728835292 0.24767559600971 87.620 > 15 16 Sr 0.88737932865649 0.32778219236045 0.74736133299237 87.620 > 16 *17 Sn 0.91356719434352 0.82531252381385 0.50000000000000 118.710 > 17 18 Sn 0.08643280565648 0.17468747618615 0.50000000000000 118.710 > 18 19 Sn 0.58643280565648 0.32531252381385 0.50000000000000 118.710 > 19 20 Sn 0.41356719434352 0.67468747618615 0.50000000000000 118.710 > 20 *21 Sn 0.95003749745090 0.89254718057759 0.00000000000000 118.710 > 21 22 Sn 0.45003749745090 0.60745281942241 0.00000000000000 118.710 > 22 23 Sn 0.54996250254910 0.39254718057759 0.00000000000000 118.710 > 23 24 Sn 0.04996250254910 0.10745281942241 0.00000000000000 118.710 > 24 *25 Se 0.74326901112171 0.43334278933900 0.50000000000000 78.960 > 25 26 Se 0.75673098887829 0.93334278933900 0.50000000000000 78.960 > 26 *27 Se 0.12882786636968 0.24675476280629 0.76068148352773 78.960 > 27 28 Se 0.12882786636968 0.24675476280629 0.23931851647228 78.960 > 28 *29 Se 0.13707140777355 0.81205647663285 0.00000000000000 78.960 > 29 *30 Se 0.00000000000000 0.00000000000000 0.22892389009108 78.960 > 30 31 Se 0.50000000000000 0.50000000000000 0.22892389009108 78.960 > 31 32 Se 0.00000000000000 0.00000000000000 0.77107610990892 78.960 > 32 *33 Se 0.46285567914285 0.92854663658248 0.00000000000000 78.960 > 33 34 Se 0.50000000000000 0.50000000000000 0.77107610990892 78.960 > 34 *35 Se 0.24126460575147 0.57166955688957 0.00000000000000 78.960 > 35 36 Se 0.36292859222645 0.31205647663285 0.00000000000000 78.960 > 36 37 Se 0.53714432085715 0.07145336341752 0.00000000000000 78.960 > 37 *38 Se 0.54131173591426 0.06994028250788 0.50000000000000 78.960 > 38 39 Se 0.25873539424852 0.07166955688958 0.00000000000000 78.960 > 39 *40 Se 0.62827680839031 0.68113422748108 0.50000000000000 78.960 > 40 41 Se 0.87117213363032 0.75324523719371 0.23931851647228 78.960 > 41 42 Se 0.86292859222645 0.18794352336715 0.00000000000000 78.960 > 42 43 Se 0.12827680839031 0.81886577251892 0.50000000000000 78.960 > 43 44 Se 0.37117213363032 0.74675476280629 0.23931851647228 78.960 > 44 45 Se 0.62882786636968 0.25324523719371 0.76068148352773 78.960 > 45 46 Se 0.25673098887829 0.56665721066100 0.50000000000000 78.960 > 46 47 Se 0.74126460575148 0.92833044311043 0.00000000000000 78.960 > 47 48 Se 0.95868826408574 0.56994028250788 0.50000000000000 78.960 > 48 49 Se 0.24326901112171 0.06665721066100 0.50000000000000 78.960 > 49 50 Se 0.87172319160969 0.18113422748108 0.50000000000000 78.960 > 50 51 Se 0.87117213363032 0.75324523719371 0.76068148352773 78.960 > 51 52 Se 0.04131173591426 0.43005971749212 0.50000000000000 78.960 > 52 53 Se 0.45868826408574 0.93005971749212 0.50000000000000 78.960 > 53 54 Se 0.37117213363032 0.74675476280629 0.76068148352773 78.960 > 54 55 Se 0.75873539424852 0.42833044311043 0.00000000000000 78.960 > 55 56 Se 0.37172319160969 0.31886577251892 0.50000000000000 78.960 > 56 57 Se 0.03714432085715 0.42854663658248 0.00000000000000 78.960 > 57 58 Se 0.63707140777355 0.68794352336715 0.00000000000000 78.960 > 58 59 Se 0.96285567914285 0.57145336341752 0.00000000000000 78.960 > 59 60 Se 0.62882786636968 0.25324523719371 0.23931851647228 78.960 > 60 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.911175949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942016280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.139159299999999 Atomic positions (fractional): *1 Sr 0.11262067134351 0.67221780763955 0.37368066649618 87.620 > 1 2 Sr 0.11262067134351 0.67221780763955 0.87368066649618 87.620 > 1 *3 Sr 0.25440484482543 0.92656271164708 0.12383779800486 87.620 > 2 4 Sr 0.25440484482543 0.92656271164708 0.62383779800486 87.620 > 2 5 Sr 0.61262067134351 0.82778219236045 0.37368066649618 87.620 > 3 6 Sr 0.61262067134351 0.82778219236045 0.87368066649618 87.620 > 3 7 Sr 0.11262067134351 0.67221780763955 0.12631933350382 87.620 > 4 8 Sr 0.11262067134351 0.67221780763955 0.62631933350382 87.620 > 4 9 Sr 0.88737932865649 0.32778219236045 0.12631933350382 87.620 > 5 10 Sr 0.88737932865649 0.32778219236045 0.62631933350382 87.620 > 5 11 Sr 0.61262067134351 0.82778219236045 0.12631933350382 87.620 > 6 12 Sr 0.61262067134351 0.82778219236045 0.62631933350382 87.620 > 6 13 Sr 0.75440484482543 0.57343728835292 0.12383779800486 87.620 > 7 14 Sr 0.75440484482543 0.57343728835292 0.62383779800486 87.620 > 7 15 Sr 0.25440484482543 0.92656271164708 0.37616220199514 87.620 > 8 16 Sr 0.25440484482543 0.92656271164708 0.87616220199514 87.620 > 8 17 Sr 0.38737932865649 0.17221780763955 0.37368066649618 87.620 > 9 18 Sr 0.38737932865649 0.17221780763955 0.87368066649618 87.620 > 9 19 Sr 0.38737932865649 0.17221780763955 0.12631933350382 87.620 > 10 20 Sr 0.38737932865649 0.17221780763955 0.62631933350382 87.620 > 10 21 Sr 0.24559515517457 0.42656271164707 0.12383779800486 87.620 > 11 22 Sr 0.24559515517457 0.42656271164707 0.62383779800486 87.620 > 11 23 Sr 0.75440484482543 0.57343728835292 0.37616220199514 87.620 > 12 24 Sr 0.75440484482543 0.57343728835292 0.87616220199514 87.620 > 12 25 Sr 0.24559515517457 0.42656271164707 0.37616220199514 87.620 > 13 26 Sr 0.24559515517457 0.42656271164707 0.87616220199514 87.620 > 13 27 Sr 0.74559515517457 0.07343728835292 0.37616220199514 87.620 > 14 28 Sr 0.74559515517457 0.07343728835292 0.87616220199514 87.620 > 14 29 Sr 0.74559515517457 0.07343728835292 0.12383779800486 87.620 > 15 30 Sr 0.74559515517457 0.07343728835292 0.62383779800486 87.620 > 15 31 Sr 0.88737932865649 0.32778219236045 0.37368066649618 87.620 > 16 32 Sr 0.88737932865649 0.32778219236045 0.87368066649618 87.620 > 16 *33 Sn 0.91356719434352 0.82531252381385 0.25000000000000 118.710 > 17 34 Sn 0.91356719434352 0.82531252381385 0.75000000000000 118.710 > 17 35 Sn 0.08643280565648 0.17468747618615 0.25000000000000 118.710 > 18 36 Sn 0.08643280565648 0.17468747618615 0.75000000000000 118.710 > 18 37 Sn 0.58643280565648 0.32531252381385 0.25000000000000 118.710 > 19 38 Sn 0.58643280565648 0.32531252381385 0.75000000000000 118.710 > 19 39 Sn 0.41356719434352 0.67468747618615 0.25000000000000 118.710 > 20 40 Sn 0.41356719434352 0.67468747618615 0.75000000000000 118.710 > 20 *41 Sn 0.95003749745090 0.89254718057759 0.00000000000000 118.710 > 21 42 Sn 0.95003749745090 0.89254718057759 0.50000000000000 118.710 > 21 43 Sn 0.45003749745090 0.60745281942241 0.00000000000000 118.710 > 22 44 Sn 0.45003749745090 0.60745281942241 0.50000000000000 118.710 > 22 45 Sn 0.54996250254910 0.39254718057759 0.00000000000000 118.710 > 23 46 Sn 0.54996250254910 0.39254718057759 0.50000000000000 118.710 > 23 47 Sn 0.04996250254910 0.10745281942241 0.00000000000000 118.710 > 24 48 Sn 0.04996250254910 0.10745281942241 0.50000000000000 118.710 > 24 *49 Se 0.74326901112171 0.43334278933900 0.25000000000000 78.960 > 25 50 Se 0.74326901112171 0.43334278933900 0.75000000000000 78.960 > 25 51 Se 0.75673098887829 0.93334278933900 0.25000000000000 78.960 > 26 52 Se 0.75673098887829 0.93334278933900 0.75000000000000 78.960 > 26 *53 Se 0.12882786636968 0.24675476280629 0.38034074176386 78.960 > 27 54 Se 0.12882786636968 0.24675476280629 0.88034074176386 78.960 > 27 55 Se 0.12882786636968 0.24675476280629 0.11965925823614 78.960 > 28 56 Se 0.12882786636968 0.24675476280629 0.61965925823614 78.960 > 28 *57 Se 0.13707140777355 0.81205647663285 0.00000000000000 78.960 > 29 58 Se 0.13707140777355 0.81205647663285 0.50000000000000 78.960 > 29 *59 Se 0.00000000000000 0.00000000000000 0.11446194504554 78.960 > 30 60 Se 0.00000000000000 0.00000000000000 0.61446194504554 78.960 > 30 61 Se 0.50000000000000 0.50000000000000 0.11446194504554 78.960 > 31 62 Se 0.50000000000000 0.50000000000000 0.61446194504554 78.960 > 31 63 Se 0.00000000000000 0.00000000000000 0.38553805495446 78.960 > 32 64 Se 0.00000000000000 0.00000000000000 0.88553805495446 78.960 > 32 *65 Se 0.46285567914285 0.92854663658248 0.00000000000000 78.960 > 33 66 Se 0.46285567914285 0.92854663658248 0.50000000000000 78.960 > 33 67 Se 0.50000000000000 0.50000000000000 0.38553805495446 78.960 > 34 68 Se 0.50000000000000 0.50000000000000 0.88553805495446 78.960 > 34 *69 Se 0.24126460575147 0.57166955688957 0.00000000000000 78.960 > 35 70 Se 0.24126460575147 0.57166955688957 0.50000000000000 78.960 > 35 71 Se 0.36292859222645 0.31205647663285 0.00000000000000 78.960 > 36 72 Se 0.36292859222645 0.31205647663285 0.50000000000000 78.960 > 36 73 Se 0.53714432085715 0.07145336341752 0.00000000000000 78.960 > 37 74 Se 0.53714432085715 0.07145336341752 0.50000000000000 78.960 > 37 *75 Se 0.54131173591426 0.06994028250788 0.25000000000000 78.960 > 38 76 Se 0.54131173591426 0.06994028250788 0.75000000000000 78.960 > 38 77 Se 0.25873539424852 0.07166955688958 0.00000000000000 78.960 > 39 78 Se 0.25873539424852 0.07166955688958 0.50000000000000 78.960 > 39 *79 Se 0.62827680839031 0.68113422748108 0.25000000000000 78.960 > 40 80 Se 0.62827680839031 0.68113422748108 0.75000000000000 78.960 > 40 81 Se 0.87117213363032 0.75324523719371 0.11965925823614 78.960 > 41 82 Se 0.87117213363032 0.75324523719371 0.61965925823614 78.960 > 41 83 Se 0.86292859222645 0.18794352336715 0.00000000000000 78.960 > 42 84 Se 0.86292859222645 0.18794352336715 0.50000000000000 78.960 > 42 85 Se 0.12827680839031 0.81886577251892 0.25000000000000 78.960 > 43 86 Se 0.12827680839031 0.81886577251892 0.75000000000000 78.960 > 43 87 Se 0.37117213363032 0.74675476280629 0.11965925823614 78.960 > 44 88 Se 0.37117213363032 0.74675476280629 0.61965925823614 78.960 > 44 89 Se 0.62882786636968 0.25324523719371 0.38034074176386 78.960 > 45 90 Se 0.62882786636968 0.25324523719371 0.88034074176386 78.960 > 45 91 Se 0.25673098887829 0.56665721066100 0.25000000000000 78.960 > 46 92 Se 0.25673098887829 0.56665721066100 0.75000000000000 78.960 > 46 93 Se 0.74126460575148 0.92833044311043 0.00000000000000 78.960 > 47 94 Se 0.74126460575148 0.92833044311043 0.50000000000000 78.960 > 47 95 Se 0.95868826408574 0.56994028250788 0.25000000000000 78.960 > 48 96 Se 0.95868826408574 0.56994028250788 0.75000000000000 78.960 > 48 97 Se 0.24326901112171 0.06665721066100 0.25000000000000 78.960 > 49 98 Se 0.24326901112171 0.06665721066100 0.75000000000000 78.960 > 49 99 Se 0.87172319160969 0.18113422748108 0.25000000000000 78.960 > 50 100 Se 0.87172319160969 0.18113422748108 0.75000000000000 78.960 > 50 101 Se 0.87117213363032 0.75324523719371 0.38034074176386 78.960 > 51 102 Se 0.87117213363032 0.75324523719371 0.88034074176386 78.960 > 51 103 Se 0.04131173591426 0.43005971749212 0.25000000000000 78.960 > 52 104 Se 0.04131173591426 0.43005971749212 0.75000000000000 78.960 > 52 105 Se 0.45868826408574 0.93005971749212 0.25000000000000 78.960 > 53 106 Se 0.45868826408574 0.93005971749212 0.75000000000000 78.960 > 53 107 Se 0.37117213363032 0.74675476280629 0.38034074176386 78.960 > 54 108 Se 0.37117213363032 0.74675476280629 0.88034074176386 78.960 > 54 109 Se 0.75873539424852 0.42833044311043 0.00000000000000 78.960 > 55 110 Se 0.75873539424852 0.42833044311043 0.50000000000000 78.960 > 55 111 Se 0.37172319160969 0.31886577251892 0.25000000000000 78.960 > 56 112 Se 0.37172319160969 0.31886577251892 0.75000000000000 78.960 > 56 113 Se 0.03714432085715 0.42854663658248 0.00000000000000 78.960 > 57 114 Se 0.03714432085715 0.42854663658248 0.50000000000000 78.960 > 57 115 Se 0.63707140777355 0.68794352336715 0.00000000000000 78.960 > 58 116 Se 0.63707140777355 0.68794352336715 0.50000000000000 78.960 > 58 117 Se 0.96285567914285 0.57145336341752 0.00000000000000 78.960 > 59 118 Se 0.96285567914285 0.57145336341752 0.50000000000000 78.960 > 59 119 Se 0.62882786636968 0.25324523719371 0.11965925823614 78.960 > 60 120 Se 0.62882786636968 0.25324523719371 0.61965925823614 78.960 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.2183979 0.0000000 0.0000000 0.0000000 8.7377081 0.0000000 0.0000000 0.0000000 8.3578655 -------------------------- Born effective charges -------------------------- 1 Sr 2.5523823 -0.7304481 0.1583444 0.2740070 2.4776522 0.0590880 0.0491964 -0.0677969 2.4908894 2 Sr 2.6425694 0.1990741 -0.1241017 0.0745533 2.6737811 -0.0166081 0.2330455 -0.1620154 2.4776421 3 Sr 2.5523823 0.7304481 0.1583444 -0.2740070 2.4776522 -0.0590880 0.0491964 0.0677969 2.4908894 4 Sr 2.5523823 -0.7304481 -0.1583444 0.2740070 2.4776522 -0.0590880 -0.0491964 0.0677969 2.4908894 5 Sr 2.5523823 -0.7304481 0.1583444 0.2740070 2.4776522 0.0590880 0.0491964 -0.0677969 2.4908894 6 Sr 2.5523823 0.7304481 -0.1583444 -0.2740070 2.4776522 0.0590880 -0.0491964 -0.0677969 2.4908894 7 Sr 2.6425694 -0.1990741 -0.1241017 -0.0745533 2.6737811 0.0166081 0.2330455 0.1620154 2.4776421 8 Sr 2.6425694 0.1990741 0.1241017 0.0745533 2.6737811 0.0166081 -0.2330455 0.1620154 2.4776421 9 Sr 2.5523823 0.7304481 -0.1583444 -0.2740070 2.4776522 0.0590880 -0.0491964 -0.0677969 2.4908894 10 Sr 2.5523823 0.7304481 0.1583444 -0.2740070 2.4776522 -0.0590880 0.0491964 0.0677969 2.4908894 11 Sr 2.6425694 -0.1990741 0.1241017 -0.0745533 2.6737811 -0.0166081 -0.2330455 -0.1620154 2.4776421 12 Sr 2.6425694 -0.1990741 0.1241017 -0.0745533 2.6737811 -0.0166081 -0.2330455 -0.1620154 2.4776421 13 Sr 2.6425694 -0.1990741 -0.1241017 -0.0745533 2.6737811 0.0166081 0.2330455 0.1620154 2.4776421 14 Sr 2.6425694 0.1990741 -0.1241017 0.0745533 2.6737811 -0.0166081 0.2330455 -0.1620154 2.4776421 15 Sr 2.6425694 0.1990741 0.1241017 0.0745533 2.6737811 0.0166081 -0.2330455 0.1620154 2.4776421 16 Sr 2.5523823 -0.7304481 -0.1583444 0.2740070 2.4776522 -0.0590880 -0.0491964 0.0677969 2.4908894 17 Sn 2.5949089 0.3325885 -0.0000000 0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 18 Sn 2.5949089 0.3325885 -0.0000000 0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 19 Sn 2.5949089 -0.3325885 -0.0000000 -0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 20 Sn 2.5949089 -0.3325885 -0.0000000 -0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 21 Sn 3.0155068 1.4479190 -0.0000000 0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 22 Sn 3.0155068 -1.4479190 -0.0000000 -0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 23 Sn 3.0155068 -1.4479190 -0.0000000 -0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 24 Sn 3.0155068 1.4479190 -0.0000000 0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 25 Se -1.3012306 0.6000141 -0.0000000 -0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 26 Se -1.3012306 -0.6000141 -0.0000000 0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 27 Se -1.7174811 -0.3791416 0.0710093 -0.3246658 -2.3148986 -0.2292810 0.1559359 0.1377404 -3.1120813 28 Se -1.7174811 -0.3791416 -0.0710093 -0.3246658 -2.3148986 0.2292810 -0.1559359 -0.1377404 -3.1120813 29 Se -2.1386880 -0.3624033 -0.0000000 -0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 30 Se -1.6257096 -0.9848601 -0.0000000 -0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 31 Se -1.6257096 0.9848601 -0.0000000 0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 32 Se -1.6257096 -0.9848601 -0.0000000 -0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 33 Se -2.1469324 0.4241896 -0.0000000 0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 34 Se -1.6257096 0.9848601 -0.0000000 0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 35 Se -1.0467216 0.5860312 -0.0000000 0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 36 Se -2.1386880 0.3624033 -0.0000000 0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 37 Se -2.1469324 0.4241896 -0.0000000 0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 38 Se -1.8042953 0.5849365 -0.0000000 0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 39 Se -1.0467216 -0.5860312 -0.0000000 -0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 40 Se -2.5017793 0.3568135 -0.0000000 0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 41 Se -1.7174811 -0.3791416 0.0710093 -0.3246658 -2.3148986 -0.2292810 0.1559359 0.1377404 -3.1120813 42 Se -2.1386880 -0.3624033 -0.0000000 -0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 43 Se -2.5017793 -0.3568135 -0.0000000 -0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 44 Se -1.7174811 0.3791416 0.0710093 0.3246658 -2.3148986 0.2292810 0.1559359 -0.1377404 -3.1120813 45 Se -1.7174811 0.3791416 0.0710093 0.3246658 -2.3148986 0.2292810 0.1559359 -0.1377404 -3.1120813 46 Se -1.3012306 0.6000141 -0.0000000 -0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 47 Se -1.0467216 -0.5860312 -0.0000000 -0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 48 Se -1.8042953 -0.5849365 -0.0000000 -0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 49 Se -1.3012306 -0.6000141 -0.0000000 0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 50 Se -2.5017793 -0.3568135 -0.0000000 -0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 51 Se -1.7174811 -0.3791416 -0.0710093 -0.3246658 -2.3148986 0.2292810 -0.1559359 -0.1377404 -3.1120813 52 Se -1.8042953 -0.5849365 -0.0000000 -0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 53 Se -1.8042953 0.5849365 -0.0000000 0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 54 Se -1.7174811 0.3791416 -0.0710093 0.3246658 -2.3148986 -0.2292810 -0.1559359 0.1377404 -3.1120813 55 Se -1.0467216 0.5860312 -0.0000000 0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 56 Se -2.5017793 0.3568135 -0.0000000 0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 57 Se -2.1469324 -0.4241896 -0.0000000 -0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 58 Se -2.1386880 0.3624033 -0.0000000 0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 59 Se -2.1469324 -0.4241896 -0.0000000 -0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 60 Se -1.7174811 0.3791416 -0.0710093 0.3246658 -2.3148986 -0.2292810 -0.1559359 0.1377404 -3.1120813 ---------------------------------------------------------------------------- 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: 4296 Number of blocks in projector: 4296 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: 1032 Use submatrix version of eigh solver. (1) Block: 500 / 1032 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1032 / 1032 (2) Block: 250 / 532 (2) 226 eigenvectors found. (2) Block: 532 / 532 (2) 262 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 768 Use submatrix version of eigh solver. (1) Block: 500 / 768 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 768 / 768 (1) 264 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 768 Use submatrix version of eigh solver. (1) Block: 500 / 768 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 245 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 768 / 768 (1) 262 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4296, 4224), data: False |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True |-- (768, 762), data: False |-- (768, 6), data: (768, 12) @ (12, 6) |-- (268, 262), data: True |-- (500, 494), data: False |-- (500, 5), data: (500, 11) @ (11, 5) |-- (250, 245), data: True |-- (250, 244), data: True |-- (768, 762), data: False |-- (768, 4), data: (768, 10) @ (10, 4) |-- (268, 264), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (1032, 1008), data: False |-- (1032, 24), data: (1032, 48) @ (48, 24) |-- (532, 508), data: False |-- (532, 20), data: (532, 44) @ (44, 20) |-- (282, 262), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.164 Solver_block: 200 / 960 - Time: 1.011 Solver_block: 300 / 960 - Time: 1.007 Solver_block: 400 / 960 - Time: 1.003 Solver_block: 500 / 960 - Time: 1.000 Solver_block: 600 / 960 - Time: 1.005 Solver_block: 700 / 960 - Time: 1.000 Solver_block: 800 / 960 - Time: 1.014 Solver_block: 900 / 960 - Time: 1.009 Solver_block: 960 / 960 - Time: 0.675 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.151 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 4296 Number of blocks in projector: 4296 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: 1032 Use submatrix version of eigh solver. (1) Block: 500 / 1032 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1032 / 1032 (2) Block: 250 / 532 (2) 226 eigenvectors found. (2) Block: 532 / 532 (2) 262 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 768 Use submatrix version of eigh solver. (1) Block: 500 / 768 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 768 / 768 (1) 264 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 768 Use submatrix version of eigh solver. (1) Block: 500 / 768 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 245 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 768 / 768 (1) 262 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4296, 4224), data: False |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True |-- (768, 762), data: False |-- (768, 6), data: (768, 12) @ (12, 6) |-- (268, 262), data: True |-- (500, 494), data: False |-- (500, 5), data: (500, 11) @ (11, 5) |-- (250, 245), data: True |-- (250, 244), data: True |-- (768, 762), data: False |-- (768, 4), data: (768, 10) @ (10, 4) |-- (268, 264), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (1032, 1008), data: False |-- (1032, 24), data: (1032, 48) @ (48, 24) |-- (532, 508), data: False |-- (532, 20), data: (532, 44) @ (44, 20) |-- (282, 262), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:13:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:13:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.911175949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942016280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.569579650000000 Atomic positions (fractional): 1 Sr 0.11262067134351 0.67221780763955 0.74736133299237 87.620 2 Sr 0.25440484482543 0.92656271164708 0.24767559600971 87.620 3 Sr 0.61262067134351 0.82778219236045 0.74736133299237 87.620 4 Sr 0.11262067134351 0.67221780763955 0.25263866700763 87.620 5 Sr 0.88737932865649 0.32778219236045 0.25263866700763 87.620 6 Sr 0.61262067134351 0.82778219236045 0.25263866700763 87.620 7 Sr 0.75440484482543 0.57343728835292 0.24767559600971 87.620 8 Sr 0.25440484482543 0.92656271164708 0.75232440399029 87.620 9 Sr 0.38737932865649 0.17221780763955 0.74736133299237 87.620 10 Sr 0.38737932865649 0.17221780763955 0.25263866700763 87.620 11 Sr 0.24559515517457 0.42656271164707 0.24767559600971 87.620 12 Sr 0.75440484482543 0.57343728835292 0.75232440399029 87.620 13 Sr 0.24559515517457 0.42656271164707 0.75232440399029 87.620 14 Sr 0.74559515517457 0.07343728835292 0.75232440399029 87.620 15 Sr 0.74559515517457 0.07343728835292 0.24767559600971 87.620 16 Sr 0.88737932865649 0.32778219236045 0.74736133299237 87.620 17 Sn 0.91356719434352 0.82531252381385 0.50000000000000 118.710 18 Sn 0.08643280565648 0.17468747618615 0.50000000000000 118.710 19 Sn 0.58643280565648 0.32531252381385 0.50000000000000 118.710 20 Sn 0.41356719434352 0.67468747618615 0.50000000000000 118.710 21 Sn 0.95003749745090 0.89254718057759 0.00000000000000 118.710 22 Sn 0.45003749745090 0.60745281942241 0.00000000000000 118.710 23 Sn 0.54996250254910 0.39254718057759 0.00000000000000 118.710 24 Sn 0.04996250254910 0.10745281942241 0.00000000000000 118.710 25 Se 0.74326901112171 0.43334278933900 0.50000000000000 78.960 26 Se 0.75673098887829 0.93334278933900 0.50000000000000 78.960 27 Se 0.12882786636968 0.24675476280629 0.76068148352773 78.960 28 Se 0.12882786636968 0.24675476280629 0.23931851647228 78.960 29 Se 0.13707140777355 0.81205647663285 0.00000000000000 78.960 30 Se 0.00000000000000 0.00000000000000 0.22892389009108 78.960 31 Se 0.50000000000000 0.50000000000000 0.22892389009108 78.960 32 Se 0.00000000000000 0.00000000000000 0.77107610990892 78.960 33 Se 0.46285567914285 0.92854663658248 0.00000000000000 78.960 34 Se 0.50000000000000 0.50000000000000 0.77107610990892 78.960 35 Se 0.24126460575147 0.57166955688957 0.00000000000000 78.960 36 Se 0.36292859222645 0.31205647663285 0.00000000000000 78.960 37 Se 0.53714432085715 0.07145336341752 0.00000000000000 78.960 38 Se 0.54131173591426 0.06994028250788 0.50000000000000 78.960 39 Se 0.25873539424852 0.07166955688958 0.00000000000000 78.960 40 Se 0.62827680839031 0.68113422748108 0.50000000000000 78.960 41 Se 0.87117213363032 0.75324523719371 0.23931851647228 78.960 42 Se 0.86292859222645 0.18794352336715 0.00000000000000 78.960 43 Se 0.12827680839031 0.81886577251892 0.50000000000000 78.960 44 Se 0.37117213363032 0.74675476280629 0.23931851647228 78.960 45 Se 0.62882786636968 0.25324523719371 0.76068148352773 78.960 46 Se 0.25673098887829 0.56665721066100 0.50000000000000 78.960 47 Se 0.74126460575148 0.92833044311043 0.00000000000000 78.960 48 Se 0.95868826408574 0.56994028250788 0.50000000000000 78.960 49 Se 0.24326901112171 0.06665721066100 0.50000000000000 78.960 50 Se 0.87172319160969 0.18113422748108 0.50000000000000 78.960 51 Se 0.87117213363032 0.75324523719371 0.76068148352773 78.960 52 Se 0.04131173591426 0.43005971749212 0.50000000000000 78.960 53 Se 0.45868826408574 0.93005971749212 0.50000000000000 78.960 54 Se 0.37117213363032 0.74675476280629 0.76068148352773 78.960 55 Se 0.75873539424852 0.42833044311043 0.00000000000000 78.960 56 Se 0.37172319160969 0.31886577251892 0.50000000000000 78.960 57 Se 0.03714432085715 0.42854663658248 0.00000000000000 78.960 58 Se 0.63707140777355 0.68794352336715 0.00000000000000 78.960 59 Se 0.96285567914285 0.57145336341752 0.00000000000000 78.960 60 Se 0.62882786636968 0.25324523719371 0.23931851647228 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.911175949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942016280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.139159299999999 Atomic positions (fractional): 1 Sr 0.11262067134351 0.67221780763955 0.37368066649618 87.620 > 1 2 Sr 0.11262067134351 0.67221780763955 0.87368066649618 87.620 > 1 3 Sr 0.25440484482543 0.92656271164708 0.12383779800486 87.620 > 3 4 Sr 0.25440484482543 0.92656271164708 0.62383779800486 87.620 > 3 5 Sr 0.61262067134351 0.82778219236045 0.37368066649618 87.620 > 5 6 Sr 0.61262067134351 0.82778219236045 0.87368066649618 87.620 > 5 7 Sr 0.11262067134351 0.67221780763955 0.12631933350382 87.620 > 7 8 Sr 0.11262067134351 0.67221780763955 0.62631933350382 87.620 > 7 9 Sr 0.88737932865649 0.32778219236045 0.12631933350382 87.620 > 9 10 Sr 0.88737932865649 0.32778219236045 0.62631933350382 87.620 > 9 11 Sr 0.61262067134351 0.82778219236045 0.12631933350382 87.620 > 11 12 Sr 0.61262067134351 0.82778219236045 0.62631933350382 87.620 > 11 13 Sr 0.75440484482543 0.57343728835292 0.12383779800486 87.620 > 13 14 Sr 0.75440484482543 0.57343728835292 0.62383779800486 87.620 > 13 15 Sr 0.25440484482543 0.92656271164708 0.37616220199514 87.620 > 15 16 Sr 0.25440484482543 0.92656271164708 0.87616220199514 87.620 > 15 17 Sr 0.38737932865649 0.17221780763955 0.37368066649618 87.620 > 17 18 Sr 0.38737932865649 0.17221780763955 0.87368066649618 87.620 > 17 19 Sr 0.38737932865649 0.17221780763955 0.12631933350382 87.620 > 19 20 Sr 0.38737932865649 0.17221780763955 0.62631933350382 87.620 > 19 21 Sr 0.24559515517457 0.42656271164707 0.12383779800486 87.620 > 21 22 Sr 0.24559515517457 0.42656271164707 0.62383779800486 87.620 > 21 23 Sr 0.75440484482543 0.57343728835292 0.37616220199514 87.620 > 23 24 Sr 0.75440484482543 0.57343728835292 0.87616220199514 87.620 > 23 25 Sr 0.24559515517457 0.42656271164707 0.37616220199514 87.620 > 25 26 Sr 0.24559515517457 0.42656271164707 0.87616220199514 87.620 > 25 27 Sr 0.74559515517457 0.07343728835292 0.37616220199514 87.620 > 27 28 Sr 0.74559515517457 0.07343728835292 0.87616220199514 87.620 > 27 29 Sr 0.74559515517457 0.07343728835292 0.12383779800486 87.620 > 29 30 Sr 0.74559515517457 0.07343728835292 0.62383779800486 87.620 > 29 31 Sr 0.88737932865649 0.32778219236045 0.37368066649618 87.620 > 31 32 Sr 0.88737932865649 0.32778219236045 0.87368066649618 87.620 > 31 33 Sn 0.91356719434352 0.82531252381385 0.25000000000000 118.710 > 33 34 Sn 0.91356719434352 0.82531252381385 0.75000000000000 118.710 > 33 35 Sn 0.08643280565648 0.17468747618615 0.25000000000000 118.710 > 35 36 Sn 0.08643280565648 0.17468747618615 0.75000000000000 118.710 > 35 37 Sn 0.58643280565648 0.32531252381385 0.25000000000000 118.710 > 37 38 Sn 0.58643280565648 0.32531252381385 0.75000000000000 118.710 > 37 39 Sn 0.41356719434352 0.67468747618615 0.25000000000000 118.710 > 39 40 Sn 0.41356719434352 0.67468747618615 0.75000000000000 118.710 > 39 41 Sn 0.95003749745090 0.89254718057759 0.00000000000000 118.710 > 41 42 Sn 0.95003749745090 0.89254718057759 0.50000000000000 118.710 > 41 43 Sn 0.45003749745090 0.60745281942241 0.00000000000000 118.710 > 43 44 Sn 0.45003749745090 0.60745281942241 0.50000000000000 118.710 > 43 45 Sn 0.54996250254910 0.39254718057759 0.00000000000000 118.710 > 45 46 Sn 0.54996250254910 0.39254718057759 0.50000000000000 118.710 > 45 47 Sn 0.04996250254910 0.10745281942241 0.00000000000000 118.710 > 47 48 Sn 0.04996250254910 0.10745281942241 0.50000000000000 118.710 > 47 49 Se 0.74326901112171 0.43334278933900 0.25000000000000 78.960 > 49 50 Se 0.74326901112171 0.43334278933900 0.75000000000000 78.960 > 49 51 Se 0.75673098887829 0.93334278933900 0.25000000000000 78.960 > 51 52 Se 0.75673098887829 0.93334278933900 0.75000000000000 78.960 > 51 53 Se 0.12882786636968 0.24675476280629 0.38034074176386 78.960 > 53 54 Se 0.12882786636968 0.24675476280629 0.88034074176386 78.960 > 53 55 Se 0.12882786636968 0.24675476280629 0.11965925823614 78.960 > 55 56 Se 0.12882786636968 0.24675476280629 0.61965925823614 78.960 > 55 57 Se 0.13707140777355 0.81205647663285 0.00000000000000 78.960 > 57 58 Se 0.13707140777355 0.81205647663285 0.50000000000000 78.960 > 57 59 Se 0.00000000000000 0.00000000000000 0.11446194504554 78.960 > 59 60 Se 0.00000000000000 0.00000000000000 0.61446194504554 78.960 > 59 61 Se 0.50000000000000 0.50000000000000 0.11446194504554 78.960 > 61 62 Se 0.50000000000000 0.50000000000000 0.61446194504554 78.960 > 61 63 Se 0.00000000000000 0.00000000000000 0.38553805495446 78.960 > 63 64 Se 0.00000000000000 0.00000000000000 0.88553805495446 78.960 > 63 65 Se 0.46285567914285 0.92854663658248 0.00000000000000 78.960 > 65 66 Se 0.46285567914285 0.92854663658248 0.50000000000000 78.960 > 65 67 Se 0.50000000000000 0.50000000000000 0.38553805495446 78.960 > 67 68 Se 0.50000000000000 0.50000000000000 0.88553805495446 78.960 > 67 69 Se 0.24126460575147 0.57166955688957 0.00000000000000 78.960 > 69 70 Se 0.24126460575147 0.57166955688957 0.50000000000000 78.960 > 69 71 Se 0.36292859222645 0.31205647663285 0.00000000000000 78.960 > 71 72 Se 0.36292859222645 0.31205647663285 0.50000000000000 78.960 > 71 73 Se 0.53714432085715 0.07145336341752 0.00000000000000 78.960 > 73 74 Se 0.53714432085715 0.07145336341752 0.50000000000000 78.960 > 73 75 Se 0.54131173591426 0.06994028250788 0.25000000000000 78.960 > 75 76 Se 0.54131173591426 0.06994028250788 0.75000000000000 78.960 > 75 77 Se 0.25873539424852 0.07166955688958 0.00000000000000 78.960 > 77 78 Se 0.25873539424852 0.07166955688958 0.50000000000000 78.960 > 77 79 Se 0.62827680839031 0.68113422748108 0.25000000000000 78.960 > 79 80 Se 0.62827680839031 0.68113422748108 0.75000000000000 78.960 > 79 81 Se 0.87117213363032 0.75324523719371 0.11965925823614 78.960 > 81 82 Se 0.87117213363032 0.75324523719371 0.61965925823614 78.960 > 81 83 Se 0.86292859222645 0.18794352336715 0.00000000000000 78.960 > 83 84 Se 0.86292859222645 0.18794352336715 0.50000000000000 78.960 > 83 85 Se 0.12827680839031 0.81886577251892 0.25000000000000 78.960 > 85 86 Se 0.12827680839031 0.81886577251892 0.75000000000000 78.960 > 85 87 Se 0.37117213363032 0.74675476280629 0.11965925823614 78.960 > 87 88 Se 0.37117213363032 0.74675476280629 0.61965925823614 78.960 > 87 89 Se 0.62882786636968 0.25324523719371 0.38034074176386 78.960 > 89 90 Se 0.62882786636968 0.25324523719371 0.88034074176386 78.960 > 89 91 Se 0.25673098887829 0.56665721066100 0.25000000000000 78.960 > 91 92 Se 0.25673098887829 0.56665721066100 0.75000000000000 78.960 > 91 93 Se 0.74126460575148 0.92833044311043 0.00000000000000 78.960 > 93 94 Se 0.74126460575148 0.92833044311043 0.50000000000000 78.960 > 93 95 Se 0.95868826408574 0.56994028250788 0.25000000000000 78.960 > 95 96 Se 0.95868826408574 0.56994028250788 0.75000000000000 78.960 > 95 97 Se 0.24326901112171 0.06665721066100 0.25000000000000 78.960 > 97 98 Se 0.24326901112171 0.06665721066100 0.75000000000000 78.960 > 97 99 Se 0.87172319160969 0.18113422748108 0.25000000000000 78.960 > 99 100 Se 0.87172319160969 0.18113422748108 0.75000000000000 78.960 > 99 101 Se 0.87117213363032 0.75324523719371 0.38034074176386 78.960 > 101 102 Se 0.87117213363032 0.75324523719371 0.88034074176386 78.960 > 101 103 Se 0.04131173591426 0.43005971749212 0.25000000000000 78.960 > 103 104 Se 0.04131173591426 0.43005971749212 0.75000000000000 78.960 > 103 105 Se 0.45868826408574 0.93005971749212 0.25000000000000 78.960 > 105 106 Se 0.45868826408574 0.93005971749212 0.75000000000000 78.960 > 105 107 Se 0.37117213363032 0.74675476280629 0.38034074176386 78.960 > 107 108 Se 0.37117213363032 0.74675476280629 0.88034074176386 78.960 > 107 109 Se 0.75873539424852 0.42833044311043 0.00000000000000 78.960 > 109 110 Se 0.75873539424852 0.42833044311043 0.50000000000000 78.960 > 109 111 Se 0.37172319160969 0.31886577251892 0.25000000000000 78.960 > 111 112 Se 0.37172319160969 0.31886577251892 0.75000000000000 78.960 > 111 113 Se 0.03714432085715 0.42854663658248 0.00000000000000 78.960 > 113 114 Se 0.03714432085715 0.42854663658248 0.50000000000000 78.960 > 113 115 Se 0.63707140777355 0.68794352336715 0.00000000000000 78.960 > 115 116 Se 0.63707140777355 0.68794352336715 0.50000000000000 78.960 > 115 117 Se 0.96285567914285 0.57145336341752 0.00000000000000 78.960 > 117 118 Se 0.96285567914285 0.57145336341752 0.50000000000000 78.960 > 117 119 Se 0.62882786636968 0.25324523719371 0.11965925823614 78.960 > 119 120 Se 0.62882786636968 0.25324523719371 0.61965925823614 78.960 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.2183979 0.0000000 0.0000000 0.0000000 8.7377081 0.0000000 0.0000000 0.0000000 8.3578655 -------------------------- Born effective charges -------------------------- 1 Sr 2.5523823 -0.7304481 0.1583444 0.2740070 2.4776522 0.0590880 0.0491964 -0.0677969 2.4908894 2 Sr 2.6425694 0.1990741 -0.1241017 0.0745533 2.6737811 -0.0166081 0.2330455 -0.1620154 2.4776421 3 Sr 2.5523823 0.7304481 0.1583444 -0.2740070 2.4776522 -0.0590880 0.0491964 0.0677969 2.4908894 4 Sr 2.5523823 -0.7304481 -0.1583444 0.2740070 2.4776522 -0.0590880 -0.0491964 0.0677969 2.4908894 5 Sr 2.5523823 -0.7304481 0.1583444 0.2740070 2.4776522 0.0590880 0.0491964 -0.0677969 2.4908894 6 Sr 2.5523823 0.7304481 -0.1583444 -0.2740070 2.4776522 0.0590880 -0.0491964 -0.0677969 2.4908894 7 Sr 2.6425694 -0.1990741 -0.1241017 -0.0745533 2.6737811 0.0166081 0.2330455 0.1620154 2.4776421 8 Sr 2.6425694 0.1990741 0.1241017 0.0745533 2.6737811 0.0166081 -0.2330455 0.1620154 2.4776421 9 Sr 2.5523823 0.7304481 -0.1583444 -0.2740070 2.4776522 0.0590880 -0.0491964 -0.0677969 2.4908894 10 Sr 2.5523823 0.7304481 0.1583444 -0.2740070 2.4776522 -0.0590880 0.0491964 0.0677969 2.4908894 11 Sr 2.6425694 -0.1990741 0.1241017 -0.0745533 2.6737811 -0.0166081 -0.2330455 -0.1620154 2.4776421 12 Sr 2.6425694 -0.1990741 0.1241017 -0.0745533 2.6737811 -0.0166081 -0.2330455 -0.1620154 2.4776421 13 Sr 2.6425694 -0.1990741 -0.1241017 -0.0745533 2.6737811 0.0166081 0.2330455 0.1620154 2.4776421 14 Sr 2.6425694 0.1990741 -0.1241017 0.0745533 2.6737811 -0.0166081 0.2330455 -0.1620154 2.4776421 15 Sr 2.6425694 0.1990741 0.1241017 0.0745533 2.6737811 0.0166081 -0.2330455 0.1620154 2.4776421 16 Sr 2.5523823 -0.7304481 -0.1583444 0.2740070 2.4776522 -0.0590880 -0.0491964 0.0677969 2.4908894 17 Sn 2.5949089 0.3325885 -0.0000000 0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 18 Sn 2.5949089 0.3325885 -0.0000000 0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 19 Sn 2.5949089 -0.3325885 -0.0000000 -0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 20 Sn 2.5949089 -0.3325885 -0.0000000 -0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 21 Sn 3.0155068 1.4479190 -0.0000000 0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 22 Sn 3.0155068 -1.4479190 -0.0000000 -0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 23 Sn 3.0155068 -1.4479190 -0.0000000 -0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 24 Sn 3.0155068 1.4479190 -0.0000000 0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 25 Se -1.3012306 0.6000141 -0.0000000 -0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 26 Se -1.3012306 -0.6000141 -0.0000000 0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 27 Se -1.7174811 -0.3791416 0.0710093 -0.3246658 -2.3148986 -0.2292810 0.1559359 0.1377404 -3.1120813 28 Se -1.7174811 -0.3791416 -0.0710093 -0.3246658 -2.3148986 0.2292810 -0.1559359 -0.1377404 -3.1120813 29 Se -2.1386880 -0.3624033 -0.0000000 -0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 30 Se -1.6257096 -0.9848601 -0.0000000 -0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 31 Se -1.6257096 0.9848601 -0.0000000 0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 32 Se -1.6257096 -0.9848601 -0.0000000 -0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 33 Se -2.1469324 0.4241896 -0.0000000 0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 34 Se -1.6257096 0.9848601 -0.0000000 0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 35 Se -1.0467216 0.5860312 -0.0000000 0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 36 Se -2.1386880 0.3624033 -0.0000000 0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 37 Se -2.1469324 0.4241896 -0.0000000 0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 38 Se -1.8042953 0.5849365 -0.0000000 0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 39 Se -1.0467216 -0.5860312 -0.0000000 -0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 40 Se -2.5017793 0.3568135 -0.0000000 0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 41 Se -1.7174811 -0.3791416 0.0710093 -0.3246658 -2.3148986 -0.2292810 0.1559359 0.1377404 -3.1120813 42 Se -2.1386880 -0.3624033 -0.0000000 -0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 43 Se -2.5017793 -0.3568135 -0.0000000 -0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 44 Se -1.7174811 0.3791416 0.0710093 0.3246658 -2.3148986 0.2292810 0.1559359 -0.1377404 -3.1120813 45 Se -1.7174811 0.3791416 0.0710093 0.3246658 -2.3148986 0.2292810 0.1559359 -0.1377404 -3.1120813 46 Se -1.3012306 0.6000141 -0.0000000 -0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 47 Se -1.0467216 -0.5860312 -0.0000000 -0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 48 Se -1.8042953 -0.5849365 -0.0000000 -0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 49 Se -1.3012306 -0.6000141 -0.0000000 0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 50 Se -2.5017793 -0.3568135 -0.0000000 -0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 51 Se -1.7174811 -0.3791416 -0.0710093 -0.3246658 -2.3148986 0.2292810 -0.1559359 -0.1377404 -3.1120813 52 Se -1.8042953 -0.5849365 -0.0000000 -0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 53 Se -1.8042953 0.5849365 -0.0000000 0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 54 Se -1.7174811 0.3791416 -0.0710093 0.3246658 -2.3148986 -0.2292810 -0.1559359 0.1377404 -3.1120813 55 Se -1.0467216 0.5860312 -0.0000000 0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 56 Se -2.5017793 0.3568135 -0.0000000 0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 57 Se -2.1469324 -0.4241896 -0.0000000 -0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 58 Se -2.1386880 0.3624033 -0.0000000 0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 59 Se -2.1469324 -0.4241896 -0.0000000 -0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 60 Se -1.7174811 0.3791416 -0.0710093 0.3246658 -2.3148986 -0.2292810 -0.1559359 0.1377404 -3.1120813 ---------------------------------------------------------------------------- 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[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 75, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 19:14:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:14:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.911175949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942016280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.569579650000000 Atomic positions (fractional): 1 Sr 0.11262067134351 0.67221780763955 0.74736133299237 87.620 2 Sr 0.25440484482543 0.92656271164708 0.24767559600971 87.620 3 Sr 0.61262067134351 0.82778219236045 0.74736133299237 87.620 4 Sr 0.11262067134351 0.67221780763955 0.25263866700763 87.620 5 Sr 0.88737932865649 0.32778219236045 0.25263866700763 87.620 6 Sr 0.61262067134351 0.82778219236045 0.25263866700763 87.620 7 Sr 0.75440484482543 0.57343728835292 0.24767559600971 87.620 8 Sr 0.25440484482543 0.92656271164708 0.75232440399029 87.620 9 Sr 0.38737932865649 0.17221780763955 0.74736133299237 87.620 10 Sr 0.38737932865649 0.17221780763955 0.25263866700763 87.620 11 Sr 0.24559515517457 0.42656271164707 0.24767559600971 87.620 12 Sr 0.75440484482543 0.57343728835292 0.75232440399029 87.620 13 Sr 0.24559515517457 0.42656271164707 0.75232440399029 87.620 14 Sr 0.74559515517457 0.07343728835292 0.75232440399029 87.620 15 Sr 0.74559515517457 0.07343728835292 0.24767559600971 87.620 16 Sr 0.88737932865649 0.32778219236045 0.74736133299237 87.620 17 Sn 0.91356719434352 0.82531252381385 0.50000000000000 118.710 18 Sn 0.08643280565648 0.17468747618615 0.50000000000000 118.710 19 Sn 0.58643280565648 0.32531252381385 0.50000000000000 118.710 20 Sn 0.41356719434352 0.67468747618615 0.50000000000000 118.710 21 Sn 0.95003749745090 0.89254718057759 0.00000000000000 118.710 22 Sn 0.45003749745090 0.60745281942241 0.00000000000000 118.710 23 Sn 0.54996250254910 0.39254718057759 0.00000000000000 118.710 24 Sn 0.04996250254910 0.10745281942241 0.00000000000000 118.710 25 Se 0.74326901112171 0.43334278933900 0.50000000000000 78.960 26 Se 0.75673098887829 0.93334278933900 0.50000000000000 78.960 27 Se 0.12882786636968 0.24675476280629 0.76068148352773 78.960 28 Se 0.12882786636968 0.24675476280629 0.23931851647228 78.960 29 Se 0.13707140777355 0.81205647663285 0.00000000000000 78.960 30 Se 0.00000000000000 0.00000000000000 0.22892389009108 78.960 31 Se 0.50000000000000 0.50000000000000 0.22892389009108 78.960 32 Se 0.00000000000000 0.00000000000000 0.77107610990892 78.960 33 Se 0.46285567914285 0.92854663658248 0.00000000000000 78.960 34 Se 0.50000000000000 0.50000000000000 0.77107610990892 78.960 35 Se 0.24126460575147 0.57166955688957 0.00000000000000 78.960 36 Se 0.36292859222645 0.31205647663285 0.00000000000000 78.960 37 Se 0.53714432085715 0.07145336341752 0.00000000000000 78.960 38 Se 0.54131173591426 0.06994028250788 0.50000000000000 78.960 39 Se 0.25873539424852 0.07166955688958 0.00000000000000 78.960 40 Se 0.62827680839031 0.68113422748108 0.50000000000000 78.960 41 Se 0.87117213363032 0.75324523719371 0.23931851647228 78.960 42 Se 0.86292859222645 0.18794352336715 0.00000000000000 78.960 43 Se 0.12827680839031 0.81886577251892 0.50000000000000 78.960 44 Se 0.37117213363032 0.74675476280629 0.23931851647228 78.960 45 Se 0.62882786636968 0.25324523719371 0.76068148352773 78.960 46 Se 0.25673098887829 0.56665721066100 0.50000000000000 78.960 47 Se 0.74126460575148 0.92833044311043 0.00000000000000 78.960 48 Se 0.95868826408574 0.56994028250788 0.50000000000000 78.960 49 Se 0.24326901112171 0.06665721066100 0.50000000000000 78.960 50 Se 0.87172319160969 0.18113422748108 0.50000000000000 78.960 51 Se 0.87117213363032 0.75324523719371 0.76068148352773 78.960 52 Se 0.04131173591426 0.43005971749212 0.50000000000000 78.960 53 Se 0.45868826408574 0.93005971749212 0.50000000000000 78.960 54 Se 0.37117213363032 0.74675476280629 0.76068148352773 78.960 55 Se 0.75873539424852 0.42833044311043 0.00000000000000 78.960 56 Se 0.37172319160969 0.31886577251892 0.50000000000000 78.960 57 Se 0.03714432085715 0.42854663658248 0.00000000000000 78.960 58 Se 0.63707140777355 0.68794352336715 0.00000000000000 78.960 59 Se 0.96285567914285 0.57145336341752 0.00000000000000 78.960 60 Se 0.62882786636968 0.25324523719371 0.23931851647228 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.911175949999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.942016280000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.139159299999999 Atomic positions (fractional): 1 Sr 0.11262067134351 0.67221780763955 0.37368066649618 87.620 > 1 2 Sr 0.11262067134351 0.67221780763955 0.87368066649618 87.620 > 1 3 Sr 0.25440484482543 0.92656271164708 0.12383779800486 87.620 > 3 4 Sr 0.25440484482543 0.92656271164708 0.62383779800486 87.620 > 3 5 Sr 0.61262067134351 0.82778219236045 0.37368066649618 87.620 > 5 6 Sr 0.61262067134351 0.82778219236045 0.87368066649618 87.620 > 5 7 Sr 0.11262067134351 0.67221780763955 0.12631933350382 87.620 > 7 8 Sr 0.11262067134351 0.67221780763955 0.62631933350382 87.620 > 7 9 Sr 0.88737932865649 0.32778219236045 0.12631933350382 87.620 > 9 10 Sr 0.88737932865649 0.32778219236045 0.62631933350382 87.620 > 9 11 Sr 0.61262067134351 0.82778219236045 0.12631933350382 87.620 > 11 12 Sr 0.61262067134351 0.82778219236045 0.62631933350382 87.620 > 11 13 Sr 0.75440484482543 0.57343728835292 0.12383779800486 87.620 > 13 14 Sr 0.75440484482543 0.57343728835292 0.62383779800486 87.620 > 13 15 Sr 0.25440484482543 0.92656271164708 0.37616220199514 87.620 > 15 16 Sr 0.25440484482543 0.92656271164708 0.87616220199514 87.620 > 15 17 Sr 0.38737932865649 0.17221780763955 0.37368066649618 87.620 > 17 18 Sr 0.38737932865649 0.17221780763955 0.87368066649618 87.620 > 17 19 Sr 0.38737932865649 0.17221780763955 0.12631933350382 87.620 > 19 20 Sr 0.38737932865649 0.17221780763955 0.62631933350382 87.620 > 19 21 Sr 0.24559515517457 0.42656271164707 0.12383779800486 87.620 > 21 22 Sr 0.24559515517457 0.42656271164707 0.62383779800486 87.620 > 21 23 Sr 0.75440484482543 0.57343728835292 0.37616220199514 87.620 > 23 24 Sr 0.75440484482543 0.57343728835292 0.87616220199514 87.620 > 23 25 Sr 0.24559515517457 0.42656271164707 0.37616220199514 87.620 > 25 26 Sr 0.24559515517457 0.42656271164707 0.87616220199514 87.620 > 25 27 Sr 0.74559515517457 0.07343728835292 0.37616220199514 87.620 > 27 28 Sr 0.74559515517457 0.07343728835292 0.87616220199514 87.620 > 27 29 Sr 0.74559515517457 0.07343728835292 0.12383779800486 87.620 > 29 30 Sr 0.74559515517457 0.07343728835292 0.62383779800486 87.620 > 29 31 Sr 0.88737932865649 0.32778219236045 0.37368066649618 87.620 > 31 32 Sr 0.88737932865649 0.32778219236045 0.87368066649618 87.620 > 31 33 Sn 0.91356719434352 0.82531252381385 0.25000000000000 118.710 > 33 34 Sn 0.91356719434352 0.82531252381385 0.75000000000000 118.710 > 33 35 Sn 0.08643280565648 0.17468747618615 0.25000000000000 118.710 > 35 36 Sn 0.08643280565648 0.17468747618615 0.75000000000000 118.710 > 35 37 Sn 0.58643280565648 0.32531252381385 0.25000000000000 118.710 > 37 38 Sn 0.58643280565648 0.32531252381385 0.75000000000000 118.710 > 37 39 Sn 0.41356719434352 0.67468747618615 0.25000000000000 118.710 > 39 40 Sn 0.41356719434352 0.67468747618615 0.75000000000000 118.710 > 39 41 Sn 0.95003749745090 0.89254718057759 0.00000000000000 118.710 > 41 42 Sn 0.95003749745090 0.89254718057759 0.50000000000000 118.710 > 41 43 Sn 0.45003749745090 0.60745281942241 0.00000000000000 118.710 > 43 44 Sn 0.45003749745090 0.60745281942241 0.50000000000000 118.710 > 43 45 Sn 0.54996250254910 0.39254718057759 0.00000000000000 118.710 > 45 46 Sn 0.54996250254910 0.39254718057759 0.50000000000000 118.710 > 45 47 Sn 0.04996250254910 0.10745281942241 0.00000000000000 118.710 > 47 48 Sn 0.04996250254910 0.10745281942241 0.50000000000000 118.710 > 47 49 Se 0.74326901112171 0.43334278933900 0.25000000000000 78.960 > 49 50 Se 0.74326901112171 0.43334278933900 0.75000000000000 78.960 > 49 51 Se 0.75673098887829 0.93334278933900 0.25000000000000 78.960 > 51 52 Se 0.75673098887829 0.93334278933900 0.75000000000000 78.960 > 51 53 Se 0.12882786636968 0.24675476280629 0.38034074176386 78.960 > 53 54 Se 0.12882786636968 0.24675476280629 0.88034074176386 78.960 > 53 55 Se 0.12882786636968 0.24675476280629 0.11965925823614 78.960 > 55 56 Se 0.12882786636968 0.24675476280629 0.61965925823614 78.960 > 55 57 Se 0.13707140777355 0.81205647663285 0.00000000000000 78.960 > 57 58 Se 0.13707140777355 0.81205647663285 0.50000000000000 78.960 > 57 59 Se 0.00000000000000 0.00000000000000 0.11446194504554 78.960 > 59 60 Se 0.00000000000000 0.00000000000000 0.61446194504554 78.960 > 59 61 Se 0.50000000000000 0.50000000000000 0.11446194504554 78.960 > 61 62 Se 0.50000000000000 0.50000000000000 0.61446194504554 78.960 > 61 63 Se 0.00000000000000 0.00000000000000 0.38553805495446 78.960 > 63 64 Se 0.00000000000000 0.00000000000000 0.88553805495446 78.960 > 63 65 Se 0.46285567914285 0.92854663658248 0.00000000000000 78.960 > 65 66 Se 0.46285567914285 0.92854663658248 0.50000000000000 78.960 > 65 67 Se 0.50000000000000 0.50000000000000 0.38553805495446 78.960 > 67 68 Se 0.50000000000000 0.50000000000000 0.88553805495446 78.960 > 67 69 Se 0.24126460575147 0.57166955688957 0.00000000000000 78.960 > 69 70 Se 0.24126460575147 0.57166955688957 0.50000000000000 78.960 > 69 71 Se 0.36292859222645 0.31205647663285 0.00000000000000 78.960 > 71 72 Se 0.36292859222645 0.31205647663285 0.50000000000000 78.960 > 71 73 Se 0.53714432085715 0.07145336341752 0.00000000000000 78.960 > 73 74 Se 0.53714432085715 0.07145336341752 0.50000000000000 78.960 > 73 75 Se 0.54131173591426 0.06994028250788 0.25000000000000 78.960 > 75 76 Se 0.54131173591426 0.06994028250788 0.75000000000000 78.960 > 75 77 Se 0.25873539424852 0.07166955688958 0.00000000000000 78.960 > 77 78 Se 0.25873539424852 0.07166955688958 0.50000000000000 78.960 > 77 79 Se 0.62827680839031 0.68113422748108 0.25000000000000 78.960 > 79 80 Se 0.62827680839031 0.68113422748108 0.75000000000000 78.960 > 79 81 Se 0.87117213363032 0.75324523719371 0.11965925823614 78.960 > 81 82 Se 0.87117213363032 0.75324523719371 0.61965925823614 78.960 > 81 83 Se 0.86292859222645 0.18794352336715 0.00000000000000 78.960 > 83 84 Se 0.86292859222645 0.18794352336715 0.50000000000000 78.960 > 83 85 Se 0.12827680839031 0.81886577251892 0.25000000000000 78.960 > 85 86 Se 0.12827680839031 0.81886577251892 0.75000000000000 78.960 > 85 87 Se 0.37117213363032 0.74675476280629 0.11965925823614 78.960 > 87 88 Se 0.37117213363032 0.74675476280629 0.61965925823614 78.960 > 87 89 Se 0.62882786636968 0.25324523719371 0.38034074176386 78.960 > 89 90 Se 0.62882786636968 0.25324523719371 0.88034074176386 78.960 > 89 91 Se 0.25673098887829 0.56665721066100 0.25000000000000 78.960 > 91 92 Se 0.25673098887829 0.56665721066100 0.75000000000000 78.960 > 91 93 Se 0.74126460575148 0.92833044311043 0.00000000000000 78.960 > 93 94 Se 0.74126460575148 0.92833044311043 0.50000000000000 78.960 > 93 95 Se 0.95868826408574 0.56994028250788 0.25000000000000 78.960 > 95 96 Se 0.95868826408574 0.56994028250788 0.75000000000000 78.960 > 95 97 Se 0.24326901112171 0.06665721066100 0.25000000000000 78.960 > 97 98 Se 0.24326901112171 0.06665721066100 0.75000000000000 78.960 > 97 99 Se 0.87172319160969 0.18113422748108 0.25000000000000 78.960 > 99 100 Se 0.87172319160969 0.18113422748108 0.75000000000000 78.960 > 99 101 Se 0.87117213363032 0.75324523719371 0.38034074176386 78.960 > 101 102 Se 0.87117213363032 0.75324523719371 0.88034074176386 78.960 > 101 103 Se 0.04131173591426 0.43005971749212 0.25000000000000 78.960 > 103 104 Se 0.04131173591426 0.43005971749212 0.75000000000000 78.960 > 103 105 Se 0.45868826408574 0.93005971749212 0.25000000000000 78.960 > 105 106 Se 0.45868826408574 0.93005971749212 0.75000000000000 78.960 > 105 107 Se 0.37117213363032 0.74675476280629 0.38034074176386 78.960 > 107 108 Se 0.37117213363032 0.74675476280629 0.88034074176386 78.960 > 107 109 Se 0.75873539424852 0.42833044311043 0.00000000000000 78.960 > 109 110 Se 0.75873539424852 0.42833044311043 0.50000000000000 78.960 > 109 111 Se 0.37172319160969 0.31886577251892 0.25000000000000 78.960 > 111 112 Se 0.37172319160969 0.31886577251892 0.75000000000000 78.960 > 111 113 Se 0.03714432085715 0.42854663658248 0.00000000000000 78.960 > 113 114 Se 0.03714432085715 0.42854663658248 0.50000000000000 78.960 > 113 115 Se 0.63707140777355 0.68794352336715 0.00000000000000 78.960 > 115 116 Se 0.63707140777355 0.68794352336715 0.50000000000000 78.960 > 115 117 Se 0.96285567914285 0.57145336341752 0.00000000000000 78.960 > 117 118 Se 0.96285567914285 0.57145336341752 0.50000000000000 78.960 > 117 119 Se 0.62882786636968 0.25324523719371 0.11965925823614 78.960 > 119 120 Se 0.62882786636968 0.25324523719371 0.61965925823614 78.960 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.2183979 0.0000000 0.0000000 0.0000000 8.7377081 0.0000000 0.0000000 0.0000000 8.3578655 -------------------------- Born effective charges -------------------------- 1 Sr 2.5523823 -0.7304481 0.1583444 0.2740070 2.4776522 0.0590880 0.0491964 -0.0677969 2.4908894 2 Sr 2.6425694 0.1990741 -0.1241017 0.0745533 2.6737811 -0.0166081 0.2330455 -0.1620154 2.4776421 3 Sr 2.5523823 0.7304481 0.1583444 -0.2740070 2.4776522 -0.0590880 0.0491964 0.0677969 2.4908894 4 Sr 2.5523823 -0.7304481 -0.1583444 0.2740070 2.4776522 -0.0590880 -0.0491964 0.0677969 2.4908894 5 Sr 2.5523823 -0.7304481 0.1583444 0.2740070 2.4776522 0.0590880 0.0491964 -0.0677969 2.4908894 6 Sr 2.5523823 0.7304481 -0.1583444 -0.2740070 2.4776522 0.0590880 -0.0491964 -0.0677969 2.4908894 7 Sr 2.6425694 -0.1990741 -0.1241017 -0.0745533 2.6737811 0.0166081 0.2330455 0.1620154 2.4776421 8 Sr 2.6425694 0.1990741 0.1241017 0.0745533 2.6737811 0.0166081 -0.2330455 0.1620154 2.4776421 9 Sr 2.5523823 0.7304481 -0.1583444 -0.2740070 2.4776522 0.0590880 -0.0491964 -0.0677969 2.4908894 10 Sr 2.5523823 0.7304481 0.1583444 -0.2740070 2.4776522 -0.0590880 0.0491964 0.0677969 2.4908894 11 Sr 2.6425694 -0.1990741 0.1241017 -0.0745533 2.6737811 -0.0166081 -0.2330455 -0.1620154 2.4776421 12 Sr 2.6425694 -0.1990741 0.1241017 -0.0745533 2.6737811 -0.0166081 -0.2330455 -0.1620154 2.4776421 13 Sr 2.6425694 -0.1990741 -0.1241017 -0.0745533 2.6737811 0.0166081 0.2330455 0.1620154 2.4776421 14 Sr 2.6425694 0.1990741 -0.1241017 0.0745533 2.6737811 -0.0166081 0.2330455 -0.1620154 2.4776421 15 Sr 2.6425694 0.1990741 0.1241017 0.0745533 2.6737811 0.0166081 -0.2330455 0.1620154 2.4776421 16 Sr 2.5523823 -0.7304481 -0.1583444 0.2740070 2.4776522 -0.0590880 -0.0491964 0.0677969 2.4908894 17 Sn 2.5949089 0.3325885 -0.0000000 0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 18 Sn 2.5949089 0.3325885 -0.0000000 0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 19 Sn 2.5949089 -0.3325885 -0.0000000 -0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 20 Sn 2.5949089 -0.3325885 -0.0000000 -0.0128599 2.4635092 0.0000000 -0.0000000 0.0000000 4.1451427 21 Sn 3.0155068 1.4479190 -0.0000000 0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 22 Sn 3.0155068 -1.4479190 -0.0000000 -0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 23 Sn 3.0155068 -1.4479190 -0.0000000 -0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 24 Sn 3.0155068 1.4479190 -0.0000000 0.7844159 4.5030159 0.0000000 -0.0000000 0.0000000 4.2143435 25 Se -1.3012306 0.6000141 -0.0000000 -0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 26 Se -1.3012306 -0.6000141 -0.0000000 0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 27 Se -1.7174811 -0.3791416 0.0710093 -0.3246658 -2.3148986 -0.2292810 0.1559359 0.1377404 -3.1120813 28 Se -1.7174811 -0.3791416 -0.0710093 -0.3246658 -2.3148986 0.2292810 -0.1559359 -0.1377404 -3.1120813 29 Se -2.1386880 -0.3624033 -0.0000000 -0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 30 Se -1.6257096 -0.9848601 -0.0000000 -0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 31 Se -1.6257096 0.9848601 -0.0000000 0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 32 Se -1.6257096 -0.9848601 -0.0000000 -0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 33 Se -2.1469324 0.4241896 -0.0000000 0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 34 Se -1.6257096 0.9848601 -0.0000000 0.2542826 -2.3793321 0.0000000 -0.0000000 0.0000000 -1.8638824 35 Se -1.0467216 0.5860312 -0.0000000 0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 36 Se -2.1386880 0.3624033 -0.0000000 0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 37 Se -2.1469324 0.4241896 -0.0000000 0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 38 Se -1.8042953 0.5849365 -0.0000000 0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 39 Se -1.0467216 -0.5860312 -0.0000000 -0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 40 Se -2.5017793 0.3568135 -0.0000000 0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 41 Se -1.7174811 -0.3791416 0.0710093 -0.3246658 -2.3148986 -0.2292810 0.1559359 0.1377404 -3.1120813 42 Se -2.1386880 -0.3624033 -0.0000000 -0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 43 Se -2.5017793 -0.3568135 -0.0000000 -0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 44 Se -1.7174811 0.3791416 0.0710093 0.3246658 -2.3148986 0.2292810 0.1559359 -0.1377404 -3.1120813 45 Se -1.7174811 0.3791416 0.0710093 0.3246658 -2.3148986 0.2292810 0.1559359 -0.1377404 -3.1120813 46 Se -1.3012306 0.6000141 -0.0000000 -0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 47 Se -1.0467216 -0.5860312 -0.0000000 -0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 48 Se -1.8042953 -0.5849365 -0.0000000 -0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 49 Se -1.3012306 -0.6000141 -0.0000000 0.0094368 -1.7265321 0.0000000 -0.0000000 0.0000000 -2.2530164 50 Se -2.5017793 -0.3568135 -0.0000000 -0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 51 Se -1.7174811 -0.3791416 -0.0710093 -0.3246658 -2.3148986 0.2292810 -0.1559359 -0.1377404 -3.1120813 52 Se -1.8042953 -0.5849365 -0.0000000 -0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 53 Se -1.8042953 0.5849365 -0.0000000 0.6309267 -1.4326763 0.0000000 -0.0000000 0.0000000 -1.0676151 54 Se -1.7174811 0.3791416 -0.0710093 0.3246658 -2.3148986 -0.2292810 -0.1559359 0.1377404 -3.1120813 55 Se -1.0467216 0.5860312 -0.0000000 0.4901170 -1.8191516 0.0000000 -0.0000000 0.0000000 -2.3171854 56 Se -2.5017793 0.3568135 -0.0000000 0.4092746 -1.9266140 0.0000000 -0.0000000 0.0000000 -1.8422147 57 Se -2.1469324 -0.4241896 -0.0000000 -0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 58 Se -2.1386880 0.3624033 -0.0000000 0.0065782 -2.1133916 0.0000000 -0.0000000 0.0000000 -1.6884452 59 Se -2.1469324 -0.4241896 -0.0000000 -0.4365826 -1.2418969 0.0000000 -0.0000000 0.0000000 -1.0400276 60 Se -1.7174811 0.3791416 -0.0710093 0.3246658 -2.3148986 -0.2292810 -0.1559359 0.1377404 -3.1120813 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 3 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.35, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 24 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 0.768 ( 0.000 0.000 0.000) 0.000 0.847 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.699 ( 0.000 0.000 0.000) 0.000 5.774 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.434 ( 0.000 0.000 0.000) 0.000 6.633 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.997 ( 0.000 0.000 0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.066 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.238 ( 0.000 0.000 0.000) 0.000 7.270 ( 0.000 0.000 0.000) 0.000 7.335 ( 0.000 0.000 0.000) 0.000 7.364 ( 0.000 0.000 0.000) 0.000 7.377 ( 0.000 0.000 0.000) 0.000 7.426 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.524 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 19.607 0.000 0.000) 19.607 0.443 ( 20.596 0.000 0.000) 20.596 0.786 ( 34.949 0.000 0.000) 34.949 0.843 ( 5.221 0.000 0.000) 5.221 0.844 ( -0.283 0.000 0.000) 0.283 0.873 ( -2.452 0.000 0.000) 2.452 0.924 ( 5.220 0.000 0.000) 5.220 1.062 ( -3.699 0.000 0.000) 3.699 1.207 ( -11.198 0.000 0.000) 11.198 1.267 ( 5.547 0.000 0.000) 5.547 1.281 ( 0.820 0.000 0.000) 0.820 1.287 ( -1.968 0.000 0.000) 1.968 1.295 ( -6.681 0.000 0.000) 6.681 1.333 ( 1.906 0.000 0.000) 1.906 1.387 ( -1.896 0.000 0.000) 1.896 1.391 ( -1.654 0.000 0.000) 1.654 1.412 ( 3.883 0.000 0.000) 3.883 1.416 ( -0.491 0.000 0.000) 0.491 1.458 ( -3.879 0.000 0.000) 3.879 1.467 ( -1.861 0.000 0.000) 1.861 1.583 ( -7.781 0.000 0.000) 7.781 1.614 ( -7.252 0.000 0.000) 7.252 1.657 ( 2.466 0.000 0.000) 2.466 1.692 ( -0.683 0.000 0.000) 0.683 1.727 ( -7.145 0.000 0.000) 7.145 1.763 ( 1.490 0.000 0.000) 1.490 1.771 ( -1.036 0.000 0.000) 1.036 1.814 ( -2.055 0.000 0.000) 2.055 1.842 ( 2.829 0.000 0.000) 2.829 1.852 ( 2.642 0.000 0.000) 2.642 1.871 ( 3.614 0.000 0.000) 3.614 1.964 ( 5.911 0.000 0.000) 5.911 1.983 ( 1.757 0.000 0.000) 1.757 2.016 ( 2.431 0.000 0.000) 2.431 2.038 ( 8.562 0.000 0.000) 8.562 2.071 ( 3.636 0.000 0.000) 3.636 2.078 ( -0.538 0.000 0.000) 0.538 2.170 ( -1.524 0.000 0.000) 1.524 2.190 ( -3.153 0.000 0.000) 3.153 2.221 ( -3.114 0.000 0.000) 3.114 2.227 ( -8.894 0.000 0.000) 8.894 2.237 ( -6.862 0.000 0.000) 6.862 2.238 ( -2.024 0.000 0.000) 2.024 2.245 ( 1.507 0.000 0.000) 1.507 2.253 ( -7.803 0.000 0.000) 7.803 2.307 ( 2.034 0.000 0.000) 2.034 2.308 ( 0.136 0.000 0.000) 0.136 2.341 ( -2.463 0.000 0.000) 2.463 2.399 ( -5.160 0.000 0.000) 5.160 2.416 ( -4.964 0.000 0.000) 4.964 2.445 ( 0.737 0.000 0.000) 0.737 2.449 ( 6.571 0.000 0.000) 6.571 2.472 ( 0.150 0.000 0.000) 0.150 2.492 ( 4.909 0.000 0.000) 4.909 2.518 ( 1.521 0.000 0.000) 1.521 2.525 ( 3.696 0.000 0.000) 3.696 2.612 ( 1.133 0.000 0.000) 1.133 2.650 ( -1.368 0.000 0.000) 1.368 2.654 ( 2.366 0.000 0.000) 2.366 2.659 ( -4.907 0.000 0.000) 4.907 2.698 ( -0.798 0.000 0.000) 0.798 2.717 ( 0.888 0.000 0.000) 0.888 2.729 ( -2.409 0.000 0.000) 2.409 2.730 ( -3.296 0.000 0.000) 3.296 2.771 ( -0.796 0.000 0.000) 0.796 2.777 ( -0.864 0.000 0.000) 0.864 2.794 ( -0.869 0.000 0.000) 0.869 2.819 ( -0.216 0.000 0.000) 0.216 2.885 ( 5.004 0.000 0.000) 5.004 2.891 ( -3.887 0.000 0.000) 3.887 2.913 ( 2.883 0.000 0.000) 2.883 2.967 ( 3.299 0.000 0.000) 3.299 3.006 ( -0.945 0.000 0.000) 0.945 3.014 ( -0.715 0.000 0.000) 0.715 3.046 ( -4.168 0.000 0.000) 4.168 3.069 ( -0.313 0.000 0.000) 0.313 3.121 ( -0.194 0.000 0.000) 0.194 3.122 ( 1.398 0.000 0.000) 1.398 3.171 ( -2.381 0.000 0.000) 2.381 3.191 ( -3.671 0.000 0.000) 3.671 3.227 ( 0.437 0.000 0.000) 0.437 3.262 ( 4.664 0.000 0.000) 4.664 3.279 ( 0.198 0.000 0.000) 0.198 3.281 ( -1.597 0.000 0.000) 1.597 3.307 ( -1.607 0.000 0.000) 1.607 3.339 ( 0.695 0.000 0.000) 0.695 3.339 ( 1.328 0.000 0.000) 1.328 3.358 ( 2.928 0.000 0.000) 2.928 3.403 ( 1.544 0.000 0.000) 1.544 3.440 ( -0.732 0.000 0.000) 0.732 3.460 ( 3.599 0.000 0.000) 3.599 3.476 ( -3.882 0.000 0.000) 3.882 3.479 ( 0.650 0.000 0.000) 0.650 3.485 ( 1.917 0.000 0.000) 1.917 3.486 ( -0.071 0.000 0.000) 0.071 3.512 ( 0.622 0.000 0.000) 0.622 3.562 ( 0.978 0.000 0.000) 0.978 3.596 ( -1.424 0.000 0.000) 1.424 3.599 ( -4.102 0.000 0.000) 4.102 3.632 ( 0.027 0.000 0.000) 0.027 3.730 ( -4.442 0.000 0.000) 4.442 3.736 ( 5.171 0.000 0.000) 5.171 3.761 ( -2.867 0.000 0.000) 2.867 3.786 ( 2.685 0.000 0.000) 2.685 3.824 ( 0.674 0.000 0.000) 0.674 3.866 ( -0.163 0.000 0.000) 0.163 3.881 ( 4.784 0.000 0.000) 4.784 3.882 ( -0.030 0.000 0.000) 0.030 3.910 ( -0.347 0.000 0.000) 0.347 3.940 ( 1.753 0.000 0.000) 1.753 3.998 ( -0.450 0.000 0.000) 0.450 4.029 ( 6.188 0.000 0.000) 6.188 4.042 ( 2.950 0.000 0.000) 2.950 4.153 ( 1.074 0.000 0.000) 1.074 4.156 ( 0.201 0.000 0.000) 0.201 4.171 ( 1.318 0.000 0.000) 1.318 4.178 ( 1.784 0.000 0.000) 1.784 4.181 ( -3.829 0.000 0.000) 3.829 4.219 ( -0.680 0.000 0.000) 0.680 4.230 ( -0.691 0.000 0.000) 0.691 4.239 ( 0.798 0.000 0.000) 0.798 4.276 ( -4.190 0.000 0.000) 4.190 4.285 ( 1.719 0.000 0.000) 1.719 4.320 ( 2.415 0.000 0.000) 2.415 4.350 ( 1.111 0.000 0.000) 1.111 4.353 ( -1.356 0.000 0.000) 1.356 4.379 ( -1.230 0.000 0.000) 1.230 4.393 ( -3.674 0.000 0.000) 3.674 4.425 ( -1.206 0.000 0.000) 1.206 4.435 ( -0.151 0.000 0.000) 0.151 4.436 ( -2.000 0.000 0.000) 2.000 4.439 ( -0.789 0.000 0.000) 0.789 4.479 ( 0.936 0.000 0.000) 0.936 4.492 ( -0.097 0.000 0.000) 0.097 4.508 ( 2.959 0.000 0.000) 2.959 4.513 ( -0.918 0.000 0.000) 0.918 4.554 ( 2.304 0.000 0.000) 2.304 4.569 ( 0.071 0.000 0.000) 0.071 4.613 ( 2.284 0.000 0.000) 2.284 4.626 ( -3.215 0.000 0.000) 3.215 4.636 ( 2.438 0.000 0.000) 2.438 4.666 ( -2.810 0.000 0.000) 2.810 4.731 ( -1.628 0.000 0.000) 1.628 4.736 ( -3.679 0.000 0.000) 3.679 4.884 ( 1.939 0.000 0.000) 1.939 4.901 ( 3.994 0.000 0.000) 3.994 4.919 ( -0.126 0.000 0.000) 0.126 4.981 ( -0.165 0.000 0.000) 0.165 5.329 ( 0.035 0.000 0.000) 0.035 5.340 ( -1.173 0.000 0.000) 1.173 5.393 ( -1.898 0.000 0.000) 1.898 5.458 ( -4.588 0.000 0.000) 4.588 5.558 ( 0.777 0.000 0.000) 0.777 5.586 ( 0.804 0.000 0.000) 0.804 5.607 ( 0.396 0.000 0.000) 0.396 5.643 ( -0.860 0.000 0.000) 0.860 5.725 ( 1.961 0.000 0.000) 1.961 5.781 ( 0.175 0.000 0.000) 0.175 5.822 ( 0.327 0.000 0.000) 0.327 5.844 ( -0.472 0.000 0.000) 0.472 6.107 ( -0.587 0.000 0.000) 0.587 6.126 ( -1.783 0.000 0.000) 1.783 6.253 ( 2.217 0.000 0.000) 2.217 6.385 ( -3.880 0.000 0.000) 3.880 6.639 ( 0.563 0.000 0.000) 0.563 6.672 ( -0.664 0.000 0.000) 0.664 6.677 ( 0.952 0.000 0.000) 0.952 6.728 ( -0.964 0.000 0.000) 0.964 6.998 ( 0.118 0.000 0.000) 0.118 7.000 ( 0.048 0.000 0.000) 0.048 7.068 ( 0.180 0.000 0.000) 0.180 7.073 ( -0.046 0.000 0.000) 0.046 7.245 ( 0.601 0.000 0.000) 0.601 7.268 ( -0.245 0.000 0.000) 0.245 7.336 ( -0.026 0.000 0.000) 0.026 7.356 ( -0.671 0.000 0.000) 0.671 7.407 ( 2.148 0.000 0.000) 2.148 7.436 ( 0.758 0.000 0.000) 0.758 7.520 ( -0.391 0.000 0.000) 0.391 7.536 ( -1.170 0.000 0.000) 1.170 ======================= Grid point 2 (3/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -15.531 0.000 0.000) 15.531 0.807 ( 15.531 0.000 0.000) 15.531 0.845 ( -15.433 0.000 0.000) 15.433 0.845 ( 15.433 0.000 0.000) 15.433 0.846 ( -2.192 0.000 0.000) 2.192 0.846 ( 2.192 0.000 0.000) 2.192 0.960 ( -0.411 0.000 0.000) 0.411 0.960 ( 0.411 0.000 0.000) 0.411 1.260 ( -1.476 0.000 0.000) 1.476 1.260 ( 1.476 0.000 0.000) 1.476 1.309 ( -1.634 0.000 0.000) 1.634 1.309 ( 1.634 0.000 0.000) 1.634 1.373 ( -6.019 0.000 0.000) 6.019 1.373 ( 6.019 0.000 0.000) 6.019 1.386 ( -1.744 0.000 0.000) 1.744 1.386 ( 1.744 0.000 0.000) 1.744 1.440 ( -0.483 0.000 0.000) 0.483 1.440 ( 0.483 0.000 0.000) 0.483 1.447 ( -1.923 0.000 0.000) 1.923 1.447 ( 1.923 0.000 0.000) 1.923 1.542 ( -8.578 0.000 0.000) 8.578 1.542 ( 8.578 0.000 0.000) 8.578 1.553 ( -19.501 0.000 0.000) 19.501 1.553 ( 19.501 0.000 0.000) 19.501 1.722 ( -3.967 0.000 0.000) 3.967 1.722 ( 3.967 0.000 0.000) 3.967 1.791 ( -2.200 0.000 0.000) 2.200 1.791 ( 2.200 0.000 0.000) 2.200 1.822 ( -3.252 0.000 0.000) 3.252 1.822 ( 3.252 0.000 0.000) 3.252 2.001 ( -3.761 0.000 0.000) 3.761 2.001 ( 3.761 0.000 0.000) 3.761 2.010 ( -2.184 0.000 0.000) 2.184 2.010 ( 2.184 0.000 0.000) 2.184 2.073 ( -3.218 0.000 0.000) 3.218 2.073 ( 3.218 0.000 0.000) 3.218 2.112 ( -0.666 0.000 0.000) 0.666 2.112 ( 0.666 0.000 0.000) 0.666 2.132 ( -0.401 0.000 0.000) 0.401 2.132 ( 0.401 0.000 0.000) 0.401 2.160 ( -2.387 0.000 0.000) 2.387 2.160 ( 2.387 0.000 0.000) 2.387 2.242 ( -6.949 0.000 0.000) 6.949 2.242 ( 6.949 0.000 0.000) 6.949 2.245 ( -0.033 0.000 0.000) 0.033 2.245 ( 0.033 0.000 0.000) 0.033 2.341 ( -1.683 0.000 0.000) 1.683 2.341 ( 1.683 0.000 0.000) 1.683 2.366 ( -0.218 0.000 0.000) 0.218 2.366 ( 0.218 0.000 0.000) 0.218 2.515 ( -7.779 0.000 0.000) 7.779 2.515 ( 7.779 0.000 0.000) 7.779 2.528 ( -3.630 0.000 0.000) 3.630 2.528 ( 3.630 0.000 0.000) 3.630 2.566 ( -0.592 0.000 0.000) 0.592 2.566 ( 0.592 0.000 0.000) 0.592 2.578 ( -3.427 0.000 0.000) 3.427 2.578 ( 3.427 0.000 0.000) 3.427 2.657 ( -2.854 0.000 0.000) 2.854 2.657 ( 2.854 0.000 0.000) 2.854 2.699 ( -0.751 0.000 0.000) 0.751 2.699 ( 0.751 0.000 0.000) 0.751 2.721 ( -2.717 0.000 0.000) 2.717 2.721 ( 2.717 0.000 0.000) 2.717 2.748 ( -1.907 0.000 0.000) 1.907 2.748 ( 1.907 0.000 0.000) 1.907 2.812 ( -1.124 0.000 0.000) 1.124 2.812 ( 1.124 0.000 0.000) 1.124 2.821 ( -1.537 0.000 0.000) 1.537 2.821 ( 1.537 0.000 0.000) 1.537 2.989 ( -2.987 0.000 0.000) 2.987 2.989 ( 2.987 0.000 0.000) 2.987 2.996 ( -0.487 0.000 0.000) 0.487 2.996 ( 0.487 0.000 0.000) 0.487 3.101 ( -3.530 0.000 0.000) 3.530 3.101 ( 3.530 0.000 0.000) 3.530 3.105 ( -3.228 0.000 0.000) 3.228 3.105 ( 3.228 0.000 0.000) 3.228 3.131 ( -0.588 0.000 0.000) 0.588 3.131 ( 0.588 0.000 0.000) 0.588 3.239 ( -1.772 0.000 0.000) 1.772 3.239 ( 1.772 0.000 0.000) 1.772 3.322 ( -1.710 0.000 0.000) 1.710 3.322 ( 1.710 0.000 0.000) 1.710 3.349 ( -2.422 0.000 0.000) 2.422 3.349 ( 2.422 0.000 0.000) 2.422 3.371 ( -3.856 0.000 0.000) 3.856 3.371 ( 3.856 0.000 0.000) 3.856 3.388 ( -4.020 0.000 0.000) 4.020 3.388 ( 4.020 0.000 0.000) 4.020 3.469 ( -1.636 0.000 0.000) 1.636 3.469 ( 1.636 0.000 0.000) 1.636 3.489 ( -1.209 0.000 0.000) 1.209 3.489 ( 1.209 0.000 0.000) 1.209 3.493 ( -1.081 0.000 0.000) 1.081 3.493 ( 1.081 0.000 0.000) 1.081 3.555 ( -1.328 0.000 0.000) 1.328 3.555 ( 1.328 0.000 0.000) 1.328 3.623 ( -1.462 0.000 0.000) 1.462 3.623 ( 1.462 0.000 0.000) 1.462 3.705 ( -1.967 0.000 0.000) 1.967 3.705 ( 1.967 0.000 0.000) 1.967 3.825 ( -0.057 0.000 0.000) 0.057 3.825 ( 0.057 0.000 0.000) 0.057 3.854 ( -1.968 0.000 0.000) 1.968 3.854 ( 1.968 0.000 0.000) 1.968 3.866 ( -2.482 0.000 0.000) 2.482 3.866 ( 2.482 0.000 0.000) 2.482 3.976 ( -1.540 0.000 0.000) 1.540 3.976 ( 1.540 0.000 0.000) 1.540 4.007 ( -5.839 0.000 0.000) 5.839 4.007 ( 5.839 0.000 0.000) 5.839 4.143 ( -3.119 0.000 0.000) 3.119 4.143 ( 3.119 0.000 0.000) 3.119 4.162 ( -0.172 0.000 0.000) 0.172 4.162 ( 0.172 0.000 0.000) 0.172 4.205 ( -0.384 0.000 0.000) 0.384 4.205 ( 0.384 0.000 0.000) 0.384 4.205 ( -1.638 0.000 0.000) 1.638 4.205 ( 1.638 0.000 0.000) 1.638 4.231 ( -1.613 0.000 0.000) 1.613 4.231 ( 1.613 0.000 0.000) 1.613 4.319 ( -1.995 0.000 0.000) 1.995 4.319 ( 1.995 0.000 0.000) 1.995 4.336 ( -2.690 0.000 0.000) 2.690 4.336 ( 2.690 0.000 0.000) 2.690 4.368 ( -1.295 0.000 0.000) 1.295 4.368 ( 1.295 0.000 0.000) 1.295 4.411 ( -1.834 0.000 0.000) 1.834 4.411 ( 1.834 0.000 0.000) 1.834 4.432 ( -0.070 0.000 0.000) 0.070 4.432 ( 0.070 0.000 0.000) 0.070 4.497 ( -0.746 0.000 0.000) 0.746 4.497 ( 0.746 0.000 0.000) 0.746 4.527 ( -2.384 0.000 0.000) 2.384 4.527 ( 2.384 0.000 0.000) 2.384 4.579 ( -1.032 0.000 0.000) 1.032 4.579 ( 1.032 0.000 0.000) 1.032 4.600 ( -1.910 0.000 0.000) 1.910 4.600 ( 1.910 0.000 0.000) 1.910 4.666 ( -2.876 0.000 0.000) 2.876 4.666 ( 2.876 0.000 0.000) 2.876 4.685 ( -2.314 0.000 0.000) 2.314 4.685 ( 2.314 0.000 0.000) 2.314 4.911 ( -0.721 0.000 0.000) 0.721 4.911 ( 0.721 0.000 0.000) 0.721 4.964 ( -1.787 0.000 0.000) 1.787 4.964 ( 1.787 0.000 0.000) 1.787 5.322 ( -0.128 0.000 0.000) 0.128 5.322 ( 0.128 0.000 0.000) 0.128 5.389 ( -1.423 0.000 0.000) 1.423 5.389 ( 1.423 0.000 0.000) 1.423 5.579 ( -1.047 0.000 0.000) 1.047 5.579 ( 1.047 0.000 0.000) 1.047 5.625 ( -0.973 0.000 0.000) 0.973 5.625 ( 0.973 0.000 0.000) 0.973 5.766 ( -1.569 0.000 0.000) 1.569 5.766 ( 1.569 0.000 0.000) 1.569 5.832 ( -0.565 0.000 0.000) 0.565 5.832 ( 0.565 0.000 0.000) 0.565 6.103 ( -0.382 0.000 0.000) 0.382 6.103 ( 0.382 0.000 0.000) 0.382 6.306 ( -3.182 0.000 0.000) 3.182 6.306 ( 3.182 0.000 0.000) 3.182 6.655 ( -0.881 0.000 0.000) 0.881 6.655 ( 0.881 0.000 0.000) 0.881 6.702 ( -1.341 0.000 0.000) 1.341 6.702 ( 1.341 0.000 0.000) 1.341 7.000 ( -0.039 0.000 0.000) 0.039 7.000 ( 0.039 0.000 0.000) 0.039 7.071 ( -0.132 0.000 0.000) 0.132 7.071 ( 0.132 0.000 0.000) 0.132 7.259 ( -0.603 0.000 0.000) 0.603 7.259 ( 0.603 0.000 0.000) 0.603 7.342 ( -0.567 0.000 0.000) 0.567 7.342 ( 0.567 0.000 0.000) 0.567 7.442 ( -0.674 0.000 0.000) 0.674 7.442 ( 0.674 0.000 0.000) 0.674 7.516 ( -0.376 0.000 0.000) 0.376 7.516 ( 0.376 0.000 0.000) 0.376 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 20.515 0.000) 20.515 0.448 ( 0.000 20.627 0.000) 20.627 0.686 ( 0.000 26.212 0.000) 26.212 0.822 ( 0.000 3.850 0.000) 3.850 0.829 ( 0.000 -13.713 0.000) 13.713 0.842 ( 0.000 -16.191 0.000) 16.191 0.897 ( 0.000 3.136 0.000) 3.136 0.928 ( 0.000 0.621 0.000) 0.621 1.070 ( 0.000 -0.946 0.000) 0.946 1.292 ( 0.000 0.139 0.000) 0.139 1.328 ( 0.000 -2.148 0.000) 2.148 1.332 ( 0.000 -0.071 0.000) 0.071 1.345 ( 0.000 -1.138 0.000) 1.138 1.371 ( 0.000 -1.224 0.000) 1.224 1.372 ( 0.000 1.927 0.000) 1.927 1.404 ( 0.000 0.990 0.000) 0.990 1.433 ( 0.000 -21.963 0.000) 21.963 1.448 ( 0.000 -1.744 0.000) 1.744 1.523 ( 0.000 6.445 0.000) 6.445 1.550 ( 0.000 8.229 0.000) 8.229 1.617 ( 0.000 -4.265 0.000) 4.265 1.673 ( 0.000 2.307 0.000) 2.307 1.703 ( 0.000 -1.907 0.000) 1.907 1.707 ( 0.000 0.536 0.000) 0.536 1.731 ( 0.000 -5.199 0.000) 5.199 1.733 ( 0.000 3.221 0.000) 3.221 1.740 ( 0.000 -1.762 0.000) 1.762 1.801 ( 0.000 -1.183 0.000) 1.183 1.828 ( 0.000 3.137 0.000) 3.137 1.842 ( 0.000 4.147 0.000) 4.147 1.847 ( 0.000 -2.251 0.000) 2.251 1.858 ( 0.000 1.421 0.000) 1.421 1.943 ( 0.000 -2.539 0.000) 2.539 1.975 ( 0.000 -3.791 0.000) 3.791 2.013 ( 0.000 2.084 0.000) 2.084 2.039 ( 0.000 -1.213 0.000) 1.213 2.051 ( 0.000 -2.506 0.000) 2.506 2.100 ( 0.000 2.167 0.000) 2.167 2.103 ( 0.000 -4.198 0.000) 4.198 2.189 ( 0.000 -3.177 0.000) 3.177 2.196 ( 0.000 0.070 0.000) 0.070 2.205 ( 0.000 -0.336 0.000) 0.336 2.243 ( 0.000 -0.134 0.000) 0.134 2.259 ( 0.000 0.484 0.000) 0.484 2.316 ( 0.000 -1.251 0.000) 1.251 2.318 ( 0.000 1.478 0.000) 1.478 2.348 ( 0.000 -3.337 0.000) 3.337 2.369 ( 0.000 -3.318 0.000) 3.318 2.393 ( 0.000 2.992 0.000) 2.992 2.450 ( 0.000 3.366 0.000) 3.366 2.452 ( 0.000 2.378 0.000) 2.378 2.478 ( 0.000 -2.347 0.000) 2.347 2.485 ( 0.000 -2.613 0.000) 2.613 2.519 ( 0.000 -3.876 0.000) 3.876 2.566 ( 0.000 3.974 0.000) 3.974 2.618 ( 0.000 -0.669 0.000) 0.669 2.652 ( 0.000 0.919 0.000) 0.919 2.665 ( 0.000 -0.386 0.000) 0.386 2.694 ( 0.000 2.385 0.000) 2.385 2.711 ( 0.000 8.406 0.000) 8.406 2.722 ( 0.000 2.665 0.000) 2.665 2.725 ( 0.000 -4.562 0.000) 4.562 2.761 ( 0.000 4.154 0.000) 4.154 2.793 ( 0.000 0.889 0.000) 0.889 2.802 ( 0.000 -0.895 0.000) 0.895 2.815 ( 0.000 0.444 0.000) 0.444 2.821 ( 0.000 7.223 0.000) 7.223 2.857 ( 0.000 5.115 0.000) 5.115 2.906 ( 0.000 6.994 0.000) 6.994 2.924 ( 0.000 -4.932 0.000) 4.932 2.932 ( 0.000 -0.768 0.000) 0.768 2.955 ( 0.000 6.117 0.000) 6.117 2.960 ( 0.000 -2.719 0.000) 2.719 2.977 ( 0.000 -1.517 0.000) 1.517 2.996 ( 0.000 -2.332 0.000) 2.332 3.093 ( 0.000 -4.898 0.000) 4.898 3.107 ( 0.000 1.337 0.000) 1.337 3.119 ( 0.000 -7.323 0.000) 7.323 3.130 ( 0.000 -8.907 0.000) 8.907 3.136 ( 0.000 -0.252 0.000) 0.252 3.169 ( 0.000 1.505 0.000) 1.505 3.237 ( 0.000 2.281 0.000) 2.281 3.278 ( 0.000 0.784 0.000) 0.784 3.300 ( 0.000 2.640 0.000) 2.640 3.310 ( 0.000 -0.629 0.000) 0.629 3.323 ( 0.000 1.419 0.000) 1.419 3.338 ( 0.000 -2.507 0.000) 2.507 3.341 ( 0.000 -6.314 0.000) 6.314 3.373 ( 0.000 -2.796 0.000) 2.796 3.379 ( 0.000 -6.088 0.000) 6.088 3.402 ( 0.000 2.736 0.000) 2.736 3.402 ( 0.000 2.646 0.000) 2.646 3.533 ( 0.000 3.145 0.000) 3.145 3.556 ( 0.000 2.756 0.000) 2.756 3.590 ( 0.000 0.359 0.000) 0.359 3.603 ( 0.000 8.708 0.000) 8.708 3.614 ( 0.000 -3.157 0.000) 3.157 3.653 ( 0.000 9.251 0.000) 9.251 3.656 ( 0.000 6.206 0.000) 6.206 3.687 ( 0.000 6.526 0.000) 6.526 3.695 ( 0.000 1.915 0.000) 1.915 3.725 ( 0.000 -4.981 0.000) 4.981 3.737 ( 0.000 -2.130 0.000) 2.130 3.814 ( 0.000 4.687 0.000) 4.687 3.815 ( 0.000 -6.029 0.000) 6.029 3.826 ( 0.000 -4.075 0.000) 4.075 3.827 ( 0.000 -6.205 0.000) 6.205 3.874 ( 0.000 0.091 0.000) 0.091 3.881 ( 0.000 -0.817 0.000) 0.817 3.908 ( 0.000 2.722 0.000) 2.722 3.928 ( 0.000 -4.373 0.000) 4.373 3.943 ( 0.000 -2.160 0.000) 2.160 3.978 ( 0.000 -2.361 0.000) 2.361 3.993 ( 0.000 -3.877 0.000) 3.877 4.130 ( 0.000 0.585 0.000) 0.585 4.145 ( 0.000 -0.711 0.000) 0.711 4.146 ( 0.000 0.616 0.000) 0.616 4.191 ( 0.000 -2.611 0.000) 2.611 4.222 ( 0.000 2.136 0.000) 2.136 4.235 ( 0.000 -0.065 0.000) 0.065 4.290 ( 0.000 3.062 0.000) 3.062 4.293 ( 0.000 2.370 0.000) 2.370 4.303 ( 0.000 2.385 0.000) 2.385 4.343 ( 0.000 -0.596 0.000) 0.596 4.357 ( 0.000 -0.861 0.000) 0.861 4.357 ( 0.000 -2.935 0.000) 2.935 4.380 ( 0.000 1.823 0.000) 1.823 4.417 ( 0.000 -1.242 0.000) 1.242 4.419 ( 0.000 0.343 0.000) 0.343 4.437 ( 0.000 -1.271 0.000) 1.271 4.449 ( 0.000 -1.625 0.000) 1.625 4.452 ( 0.000 0.533 0.000) 0.533 4.458 ( 0.000 -2.400 0.000) 2.400 4.469 ( 0.000 -1.710 0.000) 1.710 4.480 ( 0.000 2.174 0.000) 2.174 4.519 ( 0.000 -1.260 0.000) 1.260 4.581 ( 0.000 0.321 0.000) 0.321 4.585 ( 0.000 0.137 0.000) 0.137 4.639 ( 0.000 3.044 0.000) 3.044 4.660 ( 0.000 5.351 0.000) 5.351 4.686 ( 0.000 -1.265 0.000) 1.265 4.739 ( 0.000 1.381 0.000) 1.381 4.747 ( 0.000 0.314 0.000) 0.314 4.756 ( 0.000 -3.487 0.000) 3.487 4.864 ( 0.000 1.750 0.000) 1.750 4.904 ( 0.000 -1.567 0.000) 1.567 4.936 ( 0.000 0.590 0.000) 0.590 4.950 ( 0.000 -0.433 0.000) 0.433 5.329 ( 0.000 0.332 0.000) 0.332 5.341 ( 0.000 -0.800 0.000) 0.800 5.519 ( 0.000 0.580 0.000) 0.580 5.530 ( 0.000 -0.421 0.000) 0.421 5.565 ( 0.000 0.968 0.000) 0.968 5.573 ( 0.000 0.131 0.000) 0.131 5.616 ( 0.000 0.152 0.000) 0.152 5.634 ( 0.000 -1.353 0.000) 1.353 5.717 ( 0.000 1.542 0.000) 1.542 5.754 ( 0.000 -1.671 0.000) 1.671 5.826 ( 0.000 0.635 0.000) 0.635 5.841 ( 0.000 -0.677 0.000) 0.677 6.097 ( 0.000 3.086 0.000) 3.086 6.172 ( 0.000 -3.458 0.000) 3.458 6.423 ( 0.000 0.759 0.000) 0.759 6.433 ( 0.000 -0.153 0.000) 0.153 6.635 ( 0.000 0.255 0.000) 0.255 6.647 ( 0.000 -0.880 0.000) 0.880 6.706 ( 0.000 1.416 0.000) 1.416 6.730 ( 0.000 -0.828 0.000) 0.828 6.997 ( 0.000 0.054 0.000) 0.054 6.999 ( 0.000 -0.052 0.000) 0.052 7.068 ( 0.000 0.207 0.000) 0.207 7.072 ( 0.000 -0.144 0.000) 0.144 7.243 ( 0.000 0.473 0.000) 0.473 7.258 ( 0.000 -0.874 0.000) 0.874 7.347 ( 0.000 0.835 0.000) 0.835 7.362 ( 0.000 -0.567 0.000) 0.567 7.384 ( 0.000 0.652 0.000) 0.652 7.404 ( 0.000 -1.228 0.000) 1.228 7.490 ( 0.000 1.776 0.000) 1.776 7.522 ( 0.000 -1.154 0.000) 1.154 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 12.481 13.414 0.000) 18.323 0.600 ( 12.436 13.958 0.000) 18.694 0.844 ( 3.893 -3.517 0.000) 5.246 0.853 ( 0.619 -5.811 0.000) 5.844 0.890 ( -0.515 3.603 0.000) 3.640 0.927 ( 7.288 -0.314 0.000) 7.295 0.968 ( 11.406 -4.484 0.000) 12.256 0.973 ( 4.035 -5.750 0.000) 7.025 1.119 ( 10.692 12.669 0.000) 16.578 1.211 ( -8.588 -0.288 0.000) 8.593 1.259 ( -9.180 0.973 0.000) 9.232 1.270 ( -5.022 -3.337 0.000) 6.029 1.317 ( 1.549 1.570 0.000) 2.206 1.360 ( -0.012 -0.890 0.000) 0.890 1.384 ( -0.435 -1.305 0.000) 1.375 1.398 ( -6.052 2.354 0.000) 6.494 1.429 ( 1.967 1.491 0.000) 2.469 1.440 ( 1.423 0.717 0.000) 1.594 1.451 ( -4.805 -1.652 0.000) 5.081 1.525 ( -1.501 -7.184 0.000) 7.339 1.555 ( -5.397 4.966 0.000) 7.334 1.616 ( -0.343 1.912 0.000) 1.943 1.667 ( -6.911 -5.202 0.000) 8.651 1.692 ( 0.671 -2.568 0.000) 2.654 1.718 ( 1.990 1.281 0.000) 2.367 1.738 ( 3.954 -4.054 0.000) 5.662 1.757 ( 2.714 0.816 0.000) 2.834 1.797 ( -2.459 0.666 0.000) 2.547 1.800 ( 4.278 -3.091 0.000) 5.278 1.825 ( -1.074 2.067 0.000) 2.329 1.948 ( 3.402 5.024 0.000) 6.068 1.949 ( 2.938 -0.288 0.000) 2.952 2.006 ( 5.369 -1.509 0.000) 5.577 2.009 ( 1.719 0.523 0.000) 1.797 2.043 ( 0.793 -2.570 0.000) 2.689 2.077 ( 5.387 1.144 0.000) 5.507 2.082 ( -4.152 -3.851 0.000) 5.663 2.098 ( 3.433 2.557 0.000) 4.281 2.129 ( 1.385 -2.843 0.000) 3.163 2.194 ( 2.140 -3.738 0.000) 4.307 2.198 ( 1.037 0.478 0.000) 1.142 2.217 ( 1.168 -1.768 0.000) 2.119 2.244 ( -2.442 -0.982 0.000) 2.632 2.246 ( -6.097 1.436 0.000) 6.264 2.286 ( 2.523 -2.578 0.000) 3.607 2.290 ( -4.447 -0.010 0.000) 4.447 2.311 ( -3.731 4.086 0.000) 5.534 2.364 ( -3.728 6.312 0.000) 7.331 2.369 ( -3.547 0.265 0.000) 3.556 2.387 ( 0.949 -1.481 0.000) 1.759 2.408 ( -5.143 -1.274 0.000) 5.298 2.463 ( 0.692 -0.116 0.000) 0.701 2.474 ( 1.671 -1.618 0.000) 2.326 2.499 ( -5.725 -2.738 0.000) 6.346 2.539 ( -5.853 -0.330 0.000) 5.863 2.589 ( -0.594 1.819 0.000) 1.914 2.604 ( -6.614 -3.424 0.000) 7.447 2.604 ( -2.239 -0.850 0.000) 2.395 2.645 ( -0.981 2.456 0.000) 2.644 2.679 ( 1.749 -0.208 0.000) 1.761 2.710 ( 1.662 0.775 0.000) 1.834 2.724 ( -0.490 3.684 0.000) 3.716 2.733 ( -5.140 -3.033 0.000) 5.969 2.771 ( -2.093 1.804 0.000) 2.763 2.804 ( 0.291 -0.147 0.000) 0.325 2.811 ( -0.382 -2.585 0.000) 2.613 2.827 ( -0.742 2.672 0.000) 2.773 2.886 ( -0.850 7.644 0.000) 7.691 2.896 ( 1.463 6.720 0.000) 6.878 2.933 ( 0.397 3.008 0.000) 3.034 2.938 ( 0.218 1.665 0.000) 1.680 2.946 ( 1.893 -4.128 0.000) 4.541 2.964 ( -0.708 1.207 0.000) 1.399 3.007 ( 2.209 -0.597 0.000) 2.288 3.018 ( 1.628 -5.818 0.000) 6.041 3.052 ( -1.479 1.106 0.000) 1.847 3.085 ( -1.772 -8.534 0.000) 8.716 3.091 ( -1.859 -0.951 0.000) 2.088 3.154 ( 2.753 -3.045 0.000) 4.105 3.177 ( 1.354 6.020 0.000) 6.170 3.189 ( 5.609 -4.070 0.000) 6.930 3.199 ( 0.632 1.687 0.000) 1.802 3.242 ( 0.175 -4.486 0.000) 4.490 3.292 ( -1.540 3.587 0.000) 3.903 3.327 ( 0.576 1.563 0.000) 1.666 3.349 ( 0.278 -5.056 0.000) 5.064 3.371 ( -0.864 2.692 0.000) 2.828 3.378 ( 2.793 -1.339 0.000) 3.098 3.393 ( 0.207 -0.231 0.000) 0.310 3.425 ( -1.200 -1.931 0.000) 2.274 3.432 ( 2.618 2.032 0.000) 3.314 3.483 ( 4.704 -0.068 0.000) 4.704 3.525 ( -0.100 2.480 0.000) 2.482 3.528 ( -0.009 2.244 0.000) 2.244 3.575 ( -1.746 1.759 0.000) 2.478 3.587 ( -2.908 3.756 0.000) 4.750 3.594 ( -1.968 -2.042 0.000) 2.836 3.626 ( 1.546 7.862 0.000) 8.012 3.667 ( -1.259 -0.902 0.000) 1.549 3.670 ( 0.981 7.294 0.000) 7.360 3.706 ( -1.156 -0.888 0.000) 1.458 3.712 ( 2.213 6.592 0.000) 6.953 3.727 ( -0.977 -2.365 0.000) 2.559 3.818 ( -0.140 -3.549 0.000) 3.551 3.833 ( 0.261 1.398 0.000) 1.422 3.835 ( 0.954 -7.415 0.000) 7.476 3.845 ( -0.023 -3.380 0.000) 3.380 3.871 ( -2.411 -0.134 0.000) 2.415 3.874 ( 1.002 0.360 0.000) 1.065 3.923 ( -2.159 -4.042 0.000) 4.582 3.925 ( 4.122 2.241 0.000) 4.692 3.990 ( 7.686 -2.588 0.000) 8.110 4.016 ( 2.155 -4.496 0.000) 4.986 4.065 ( 2.264 -6.261 0.000) 6.658 4.142 ( 0.927 0.281 0.000) 0.969 4.157 ( 0.829 -1.031 0.000) 1.323 4.160 ( 1.474 2.144 0.000) 2.602 4.216 ( 1.521 -2.011 0.000) 2.521 4.217 ( -0.086 2.274 0.000) 2.276 4.236 ( -3.988 2.406 0.000) 4.658 4.236 ( -0.079 0.205 0.000) 0.220 4.293 ( -1.880 -1.522 0.000) 2.419 4.323 ( 2.340 2.844 0.000) 3.683 4.330 ( -2.209 2.727 0.000) 3.509 4.351 ( -1.056 -0.390 0.000) 1.126 4.363 ( 0.437 0.694 0.000) 0.821 4.374 ( -1.665 -0.340 0.000) 1.699 4.376 ( 1.330 -1.401 0.000) 1.932 4.395 ( -2.175 -1.543 0.000) 2.667 4.421 ( 0.151 0.452 0.000) 0.476 4.426 ( -1.149 -2.543 0.000) 2.791 4.455 ( -0.169 -1.095 0.000) 1.108 4.468 ( -0.454 1.180 0.000) 1.264 4.501 ( -1.331 -1.217 0.000) 1.803 4.506 ( 2.318 0.483 0.000) 2.368 4.524 ( 3.116 -0.728 0.000) 3.200 4.548 ( -2.209 1.687 0.000) 2.779 4.582 ( -1.331 -1.748 0.000) 2.197 4.624 ( 0.249 2.474 0.000) 2.487 4.650 ( 0.081 0.031 0.000) 0.087 4.662 ( 0.241 3.532 0.000) 3.540 4.721 ( -2.487 -1.702 0.000) 3.014 4.732 ( -1.397 3.309 0.000) 3.592 4.764 ( -1.918 0.672 0.000) 2.033 4.886 ( 1.380 0.563 0.000) 1.490 4.907 ( 0.230 -1.075 0.000) 1.100 4.924 ( 1.170 1.965 0.000) 2.287 4.964 ( 0.095 -1.534 0.000) 1.537 5.331 ( 0.011 0.326 0.000) 0.326 5.340 ( -0.305 -0.400 0.000) 0.503 5.424 ( -5.086 1.971 0.000) 5.455 5.452 ( -5.036 -0.686 0.000) 5.083 5.568 ( 0.447 0.796 0.000) 0.912 5.582 ( 0.414 -0.415 0.000) 0.586 5.613 ( 0.504 0.631 0.000) 0.807 5.632 ( -0.177 -0.955 0.000) 0.971 5.736 ( 1.605 1.050 0.000) 1.917 5.764 ( 0.721 -1.390 0.000) 1.566 5.827 ( 0.116 0.433 0.000) 0.449 5.838 ( -0.286 -0.495 0.000) 0.572 6.100 ( 0.102 1.854 0.000) 1.857 6.150 ( -1.980 -1.800 0.000) 2.676 6.313 ( -3.163 4.475 0.000) 5.480 6.374 ( -4.186 -1.390 0.000) 4.410 6.641 ( 0.520 0.238 0.000) 0.572 6.652 ( 0.358 -0.818 0.000) 0.893 6.702 ( -0.242 1.185 0.000) 1.210 6.721 ( -0.748 -0.641 0.000) 0.985 6.999 ( 0.101 0.042 0.000) 0.109 7.000 ( 0.062 -0.032 0.000) 0.070 7.070 ( 0.128 0.163 0.000) 0.207 7.073 ( 0.004 -0.073 0.000) 0.074 7.248 ( 0.461 0.353 0.000) 0.580 7.260 ( 0.064 -0.626 0.000) 0.629 7.342 ( -0.194 0.494 0.000) 0.530 7.352 ( -0.539 -0.394 0.000) 0.668 7.414 ( 1.950 0.612 0.000) 2.044 7.430 ( 1.180 -0.705 0.000) 1.374 7.511 ( 0.372 -0.135 0.000) 0.396 7.522 ( -0.313 -0.816 0.000) 0.874 ======================= Grid point 7 (6/24) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -8.761 1.505 0.000) 8.889 0.843 ( 8.761 1.505 0.000) 8.889 0.848 ( -3.907 0.825 0.000) 3.993 0.848 ( 3.907 0.825 0.000) 3.993 0.922 ( -9.248 8.664 0.000) 12.673 0.922 ( 9.248 8.664 0.000) 12.673 1.014 ( -8.023 1.624 0.000) 8.186 1.014 ( 8.023 1.624 0.000) 8.186 1.143 ( -5.923 -9.150 0.000) 10.900 1.143 ( 5.923 -9.150 0.000) 10.900 1.207 ( -11.333 -6.116 0.000) 12.878 1.207 ( 11.333 -6.116 0.000) 12.878 1.308 ( -2.877 -1.324 0.000) 3.167 1.308 ( 2.877 -1.324 0.000) 3.167 1.370 ( -0.720 -1.223 0.000) 1.419 1.370 ( 0.720 -1.223 0.000) 1.419 1.473 ( -2.696 2.542 0.000) 3.705 1.473 ( 2.696 2.542 0.000) 3.705 1.522 ( -5.772 -1.814 0.000) 6.050 1.522 ( 5.772 -1.814 0.000) 6.050 1.528 ( -6.722 3.476 0.000) 7.567 1.528 ( 6.722 3.476 0.000) 7.567 1.658 ( -5.411 4.844 0.000) 7.263 1.658 ( 5.411 4.844 0.000) 7.263 1.737 ( -2.093 1.346 0.000) 2.489 1.737 ( 2.093 1.346 0.000) 2.489 1.832 ( -6.207 3.927 0.000) 7.345 1.832 ( 6.207 3.927 0.000) 7.345 1.843 ( -2.880 1.143 0.000) 3.098 1.843 ( 2.880 1.143 0.000) 3.098 1.999 ( -3.577 -0.396 0.000) 3.599 1.999 ( 3.577 -0.396 0.000) 3.599 2.003 ( -2.718 -1.821 0.000) 3.272 2.003 ( 2.718 -1.821 0.000) 3.272 2.044 ( -2.841 0.244 0.000) 2.852 2.044 ( 2.841 0.244 0.000) 2.852 2.111 ( -2.200 0.972 0.000) 2.405 2.111 ( 2.200 0.972 0.000) 2.405 2.134 ( -2.337 -3.036 0.000) 3.831 2.134 ( 2.337 -3.036 0.000) 3.831 2.179 ( -1.949 0.621 0.000) 2.045 2.179 ( 1.949 0.621 0.000) 2.045 2.261 ( -4.231 1.176 0.000) 4.391 2.261 ( 4.231 1.176 0.000) 4.391 2.284 ( -4.774 0.426 0.000) 4.793 2.284 ( 4.774 0.426 0.000) 4.793 2.302 ( -2.089 -2.511 0.000) 3.266 2.302 ( 2.089 -2.511 0.000) 3.266 2.324 ( -6.483 -2.566 0.000) 6.972 2.324 ( 6.483 -2.566 0.000) 6.972 2.390 ( -0.785 -0.930 0.000) 1.217 2.390 ( 0.785 -0.930 0.000) 1.217 2.498 ( -1.823 -1.875 0.000) 2.615 2.498 ( 1.823 -1.875 0.000) 2.615 2.512 ( -5.111 -5.407 0.000) 7.440 2.512 ( 5.111 -5.407 0.000) 7.440 2.562 ( -1.512 0.235 0.000) 1.530 2.562 ( 1.512 0.235 0.000) 1.530 2.660 ( -1.668 -0.591 0.000) 1.769 2.660 ( 1.668 -0.591 0.000) 1.769 2.698 ( -0.741 1.708 0.000) 1.862 2.698 ( 0.741 1.708 0.000) 1.862 2.764 ( -2.073 -0.787 0.000) 2.218 2.764 ( 2.073 -0.787 0.000) 2.218 2.769 ( -2.610 -0.025 0.000) 2.610 2.769 ( 2.610 -0.025 0.000) 2.610 2.848 ( -2.430 7.083 0.000) 7.489 2.848 ( 2.430 7.083 0.000) 7.489 2.915 ( -1.002 0.564 0.000) 1.149 2.915 ( 1.002 0.564 0.000) 1.149 2.973 ( -1.213 -1.093 0.000) 1.632 2.973 ( 1.213 -1.093 0.000) 1.632 2.986 ( -2.569 5.234 0.000) 5.831 2.986 ( 2.569 5.234 0.000) 5.831 3.045 ( -1.468 -8.809 0.000) 8.930 3.045 ( 1.468 -8.809 0.000) 8.930 3.079 ( -1.033 -1.341 0.000) 1.693 3.079 ( 1.033 -1.341 0.000) 1.693 3.214 ( -0.495 5.030 0.000) 5.055 3.214 ( 0.495 5.030 0.000) 5.055 3.222 ( -3.300 2.823 0.000) 4.342 3.222 ( 3.300 2.823 0.000) 4.342 3.307 ( -3.941 -3.560 0.000) 5.311 3.307 ( 3.941 -3.560 0.000) 5.311 3.326 ( -4.085 -3.616 0.000) 5.456 3.326 ( 4.085 -3.616 0.000) 5.456 3.357 ( -1.245 0.371 0.000) 1.299 3.357 ( 1.245 0.371 0.000) 1.299 3.379 ( -1.137 0.342 0.000) 1.188 3.379 ( 1.137 0.342 0.000) 1.188 3.502 ( -3.241 4.521 0.000) 5.563 3.502 ( 3.241 4.521 0.000) 5.563 3.523 ( -0.753 1.623 0.000) 1.789 3.523 ( 0.753 1.623 0.000) 1.789 3.545 ( -1.270 2.731 0.000) 3.012 3.545 ( 1.270 2.731 0.000) 3.012 3.620 ( -2.456 -3.630 0.000) 4.383 3.620 ( 2.456 -3.630 0.000) 4.383 3.666 ( -1.627 8.489 0.000) 8.643 3.666 ( 1.627 8.489 0.000) 8.643 3.703 ( -0.928 0.107 0.000) 0.935 3.703 ( 0.928 0.107 0.000) 0.935 3.791 ( -3.320 0.148 0.000) 3.323 3.791 ( 3.320 0.148 0.000) 3.323 3.827 ( -1.518 -2.593 0.000) 3.005 3.827 ( 1.518 -2.593 0.000) 3.005 3.870 ( -2.317 -7.290 0.000) 7.650 3.870 ( 2.317 -7.290 0.000) 7.650 3.880 ( -0.765 2.096 0.000) 2.231 3.880 ( 0.765 2.096 0.000) 2.231 4.012 ( -2.954 -3.025 0.000) 4.229 4.012 ( 2.954 -3.025 0.000) 4.229 4.089 ( -0.387 -2.750 0.000) 2.777 4.089 ( 0.387 -2.750 0.000) 2.777 4.161 ( -0.570 -0.475 0.000) 0.742 4.161 ( 0.570 -0.475 0.000) 0.742 4.191 ( -1.144 0.525 0.000) 1.259 4.191 ( 1.144 0.525 0.000) 1.259 4.227 ( -0.763 1.299 0.000) 1.506 4.227 ( 0.763 1.299 0.000) 1.506 4.230 ( -1.602 -0.549 0.000) 1.694 4.230 ( 1.602 -0.549 0.000) 1.694 4.318 ( -2.262 1.326 0.000) 2.622 4.318 ( 2.262 1.326 0.000) 2.622 4.366 ( -0.467 -1.182 0.000) 1.271 4.366 ( 0.467 -1.182 0.000) 1.271 4.374 ( -1.969 2.492 0.000) 3.176 4.374 ( 1.969 2.492 0.000) 3.176 4.391 ( -1.525 -1.107 0.000) 1.884 4.391 ( 1.525 -1.107 0.000) 1.884 4.433 ( -1.125 -0.223 0.000) 1.147 4.433 ( 1.125 -0.223 0.000) 1.147 4.478 ( -0.782 -1.309 0.000) 1.525 4.478 ( 0.782 -1.309 0.000) 1.525 4.530 ( -0.825 0.215 0.000) 0.852 4.530 ( 0.825 0.215 0.000) 0.852 4.563 ( -0.679 -0.496 0.000) 0.840 4.563 ( 0.679 -0.496 0.000) 0.840 4.662 ( -1.770 2.953 0.000) 3.442 4.662 ( 1.770 2.953 0.000) 3.442 4.677 ( -1.402 0.681 0.000) 1.558 4.677 ( 1.402 0.681 0.000) 1.558 4.700 ( -1.886 0.709 0.000) 2.015 4.700 ( 1.886 0.709 0.000) 2.015 4.906 ( -0.473 -0.301 0.000) 0.560 4.906 ( 0.473 -0.301 0.000) 0.560 4.955 ( -1.048 -0.558 0.000) 1.187 4.955 ( 1.048 -0.558 0.000) 1.187 5.329 ( -0.331 0.409 0.000) 0.526 5.329 ( 0.331 0.409 0.000) 0.526 5.384 ( -0.880 -0.278 0.000) 0.923 5.384 ( 0.880 -0.278 0.000) 0.923 5.581 ( -0.533 0.091 0.000) 0.541 5.581 ( 0.533 0.091 0.000) 0.541 5.626 ( -0.505 0.012 0.000) 0.505 5.626 ( 0.505 0.012 0.000) 0.505 5.766 ( -0.829 -0.013 0.000) 0.829 5.766 ( 0.829 -0.013 0.000) 0.829 5.831 ( -0.284 -0.040 0.000) 0.287 5.831 ( 0.284 -0.040 0.000) 0.287 6.112 ( -1.263 0.467 0.000) 1.347 6.112 ( 1.263 0.467 0.000) 1.347 6.306 ( -1.795 0.023 0.000) 1.795 6.306 ( 1.795 0.023 0.000) 1.795 6.652 ( -0.392 -0.137 0.000) 0.415 6.652 ( 0.392 -0.137 0.000) 0.415 6.705 ( -0.622 0.120 0.000) 0.633 6.705 ( 0.622 0.120 0.000) 0.633 7.000 ( -0.022 0.003 0.000) 0.022 7.000 ( 0.022 0.003 0.000) 0.022 7.072 ( -0.069 0.042 0.000) 0.081 7.072 ( 0.069 0.042 0.000) 0.081 7.257 ( -0.298 -0.076 0.000) 0.308 7.257 ( 0.298 -0.076 0.000) 0.308 7.342 ( -0.282 0.035 0.000) 0.284 7.342 ( 0.282 0.035 0.000) 0.284 7.442 ( -0.363 0.019 0.000) 0.364 7.442 ( 0.363 0.019 0.000) 0.364 7.512 ( -0.221 -0.211 0.000) 0.305 7.512 ( 0.221 -0.211 0.000) 0.305 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 0.000 19.350) 19.350 0.416 ( 0.000 0.000 20.546) 20.546 0.619 ( 0.000 0.000 28.778) 28.778 0.678 ( 0.000 0.000 -6.132) 6.132 0.693 ( 0.000 0.000 -10.159) 10.159 1.000 ( 0.000 0.000 9.718) 9.718 1.066 ( 0.000 0.000 8.200) 8.200 1.093 ( 0.000 0.000 2.307) 2.307 1.194 ( 0.000 0.000 3.038) 3.038 1.228 ( 0.000 0.000 -1.237) 1.237 1.328 ( 0.000 0.000 1.308) 1.308 1.367 ( 0.000 0.000 -0.431) 0.431 1.396 ( 0.000 0.000 0.480) 0.480 1.398 ( 0.000 0.000 4.998) 4.998 1.425 ( 0.000 0.000 3.149) 3.149 1.445 ( 0.000 0.000 4.817) 4.817 1.494 ( 0.000 0.000 4.499) 4.499 1.566 ( 0.000 0.000 1.362) 1.362 1.581 ( 0.000 0.000 -1.023) 1.023 1.603 ( 0.000 0.000 6.879) 6.879 1.631 ( 0.000 0.000 0.581) 0.581 1.652 ( 0.000 0.000 -1.143) 1.143 1.707 ( 0.000 0.000 0.890) 0.890 1.725 ( 0.000 0.000 -1.911) 1.911 1.742 ( 0.000 0.000 2.457) 2.457 1.753 ( 0.000 0.000 0.396) 0.396 1.755 ( 0.000 0.000 -1.254) 1.254 1.755 ( 0.000 0.000 -1.062) 1.062 1.815 ( 0.000 0.000 -2.823) 2.823 1.843 ( 0.000 0.000 -0.009) 0.009 1.860 ( 0.000 0.000 -3.682) 3.682 1.881 ( 0.000 0.000 2.693) 2.693 1.911 ( 0.000 0.000 1.130) 1.130 1.947 ( 0.000 0.000 -2.396) 2.396 1.984 ( 0.000 0.000 -0.361) 0.361 2.049 ( 0.000 0.000 -3.826) 3.826 2.130 ( 0.000 0.000 2.386) 2.386 2.133 ( 0.000 0.000 -3.795) 3.795 2.145 ( 0.000 0.000 1.064) 1.064 2.179 ( 0.000 0.000 4.398) 4.398 2.239 ( 0.000 0.000 -3.550) 3.550 2.248 ( 0.000 0.000 -3.623) 3.623 2.272 ( 0.000 0.000 -1.752) 1.752 2.279 ( 0.000 0.000 0.714) 0.714 2.313 ( 0.000 0.000 2.518) 2.518 2.344 ( 0.000 0.000 -2.193) 2.193 2.355 ( 0.000 0.000 0.871) 0.871 2.360 ( 0.000 0.000 1.840) 1.840 2.380 ( 0.000 0.000 -3.553) 3.553 2.411 ( 0.000 0.000 -0.463) 0.463 2.448 ( 0.000 0.000 3.496) 3.496 2.449 ( 0.000 0.000 1.350) 1.350 2.501 ( 0.000 0.000 -0.715) 0.715 2.526 ( 0.000 0.000 1.511) 1.511 2.529 ( 0.000 0.000 -3.754) 3.754 2.569 ( 0.000 0.000 -2.593) 2.593 2.596 ( 0.000 0.000 -4.553) 4.553 2.617 ( 0.000 0.000 0.468) 0.468 2.625 ( 0.000 0.000 -0.372) 0.372 2.685 ( 0.000 0.000 4.132) 4.132 2.702 ( 0.000 0.000 4.481) 4.481 2.749 ( 0.000 0.000 -0.259) 0.259 2.751 ( 0.000 0.000 -1.981) 1.981 2.770 ( 0.000 0.000 4.405) 4.405 2.775 ( 0.000 0.000 3.572) 3.572 2.841 ( 0.000 0.000 -0.668) 0.668 2.877 ( 0.000 0.000 5.863) 5.863 2.889 ( 0.000 0.000 3.721) 3.721 2.933 ( 0.000 0.000 10.178) 10.178 2.946 ( 0.000 0.000 7.227) 7.227 2.946 ( 0.000 0.000 2.452) 2.452 2.982 ( 0.000 0.000 -5.739) 5.739 3.000 ( 0.000 0.000 2.894) 2.894 3.041 ( 0.000 0.000 9.893) 9.893 3.065 ( 0.000 0.000 -0.851) 0.851 3.085 ( 0.000 0.000 -2.410) 2.410 3.119 ( 0.000 0.000 1.163) 1.163 3.169 ( 0.000 0.000 -1.185) 1.185 3.181 ( 0.000 0.000 -3.736) 3.736 3.192 ( 0.000 0.000 -1.141) 1.141 3.207 ( 0.000 0.000 -7.895) 7.895 3.210 ( 0.000 0.000 -2.005) 2.005 3.223 ( 0.000 0.000 -0.023) 0.023 3.239 ( 0.000 0.000 -2.832) 2.832 3.276 ( 0.000 0.000 -1.662) 1.662 3.285 ( 0.000 0.000 3.117) 3.117 3.325 ( 0.000 0.000 -1.510) 1.510 3.358 ( 0.000 0.000 -3.099) 3.099 3.359 ( 0.000 0.000 -1.314) 1.314 3.391 ( 0.000 0.000 -0.412) 0.412 3.451 ( 0.000 0.000 2.421) 2.421 3.472 ( 0.000 0.000 3.730) 3.730 3.497 ( 0.000 0.000 -1.351) 1.351 3.508 ( 0.000 0.000 1.788) 1.788 3.528 ( 0.000 0.000 2.514) 2.514 3.552 ( 0.000 0.000 1.767) 1.767 3.572 ( 0.000 0.000 1.939) 1.939 3.601 ( 0.000 0.000 6.670) 6.670 3.642 ( 0.000 0.000 -0.036) 0.036 3.676 ( 0.000 0.000 0.560) 0.560 3.701 ( 0.000 0.000 1.916) 1.916 3.736 ( 0.000 0.000 -0.422) 0.422 3.797 ( 0.000 0.000 -0.548) 0.548 3.809 ( 0.000 0.000 0.177) 0.177 3.820 ( 0.000 0.000 1.249) 1.249 3.828 ( 0.000 0.000 -2.995) 2.995 3.863 ( 0.000 0.000 -1.125) 1.125 3.894 ( 0.000 0.000 3.824) 3.824 3.900 ( 0.000 0.000 -2.114) 2.114 3.925 ( 0.000 0.000 -1.869) 1.869 3.926 ( 0.000 0.000 -3.082) 3.082 3.967 ( 0.000 0.000 -3.240) 3.240 3.993 ( 0.000 0.000 5.354) 5.354 4.022 ( 0.000 0.000 0.147) 0.147 4.079 ( 0.000 0.000 -2.044) 2.044 4.098 ( 0.000 0.000 -3.946) 3.946 4.113 ( 0.000 0.000 -5.120) 5.120 4.141 ( 0.000 0.000 -3.328) 3.328 4.209 ( 0.000 0.000 -1.672) 1.672 4.222 ( 0.000 0.000 1.173) 1.173 4.243 ( 0.000 0.000 -0.765) 0.765 4.245 ( 0.000 0.000 -1.492) 1.492 4.247 ( 0.000 0.000 -0.114) 0.114 4.271 ( 0.000 0.000 0.025) 0.025 4.316 ( 0.000 0.000 -6.524) 6.524 4.338 ( 0.000 0.000 -1.510) 1.510 4.352 ( 0.000 0.000 -1.315) 1.315 4.379 ( 0.000 0.000 -6.212) 6.212 4.397 ( 0.000 0.000 0.863) 0.863 4.414 ( 0.000 0.000 -1.035) 1.035 4.429 ( 0.000 0.000 -0.741) 0.741 4.469 ( 0.000 0.000 1.306) 1.306 4.495 ( 0.000 0.000 2.144) 2.144 4.503 ( 0.000 0.000 2.367) 2.367 4.540 ( 0.000 0.000 1.496) 1.496 4.564 ( 0.000 0.000 -1.335) 1.335 4.571 ( 0.000 0.000 0.312) 0.312 4.581 ( 0.000 0.000 2.507) 2.507 4.601 ( 0.000 0.000 1.259) 1.259 4.626 ( 0.000 0.000 0.812) 0.812 4.684 ( 0.000 0.000 -0.631) 0.631 4.707 ( 0.000 0.000 -2.895) 2.895 4.792 ( 0.000 0.000 1.405) 1.405 4.804 ( 0.000 0.000 -2.556) 2.556 4.852 ( 0.000 0.000 0.386) 0.386 4.906 ( 0.000 0.000 -1.545) 1.545 4.912 ( 0.000 0.000 -3.541) 3.541 5.034 ( 0.000 0.000 -0.254) 0.254 5.323 ( 0.000 0.000 -0.222) 0.222 5.339 ( 0.000 0.000 -1.157) 1.157 5.431 ( 0.000 0.000 0.108) 0.108 5.492 ( 0.000 0.000 -1.796) 1.796 5.543 ( 0.000 0.000 -0.598) 0.598 5.562 ( 0.000 0.000 -0.758) 0.758 5.593 ( 0.000 0.000 -0.879) 0.879 5.636 ( 0.000 0.000 -1.343) 1.343 5.704 ( 0.000 0.000 0.584) 0.584 5.752 ( 0.000 0.000 -1.066) 1.066 5.906 ( 0.000 0.000 4.387) 4.387 6.015 ( 0.000 0.000 -3.615) 3.615 6.036 ( 0.000 0.000 -5.515) 5.515 6.097 ( 0.000 0.000 -1.743) 1.743 6.253 ( 0.000 0.000 2.488) 2.488 6.351 ( 0.000 0.000 -7.251) 7.251 6.692 ( 0.000 0.000 1.132) 1.132 6.697 ( 0.000 0.000 5.153) 5.153 6.746 ( 0.000 0.000 0.253) 0.253 6.968 ( 0.000 0.000 -0.228) 0.228 7.005 ( 0.000 0.000 0.569) 0.569 7.014 ( 0.000 0.000 1.406) 1.406 7.064 ( 0.000 0.000 -0.178) 0.178 7.069 ( 0.000 0.000 -0.452) 0.452 7.236 ( 0.000 0.000 -0.197) 0.197 7.267 ( 0.000 0.000 -0.247) 0.247 7.336 ( 0.000 0.000 0.074) 0.074 7.369 ( 0.000 0.000 0.449) 0.449 7.374 ( 0.000 0.000 -0.237) 0.237 7.421 ( 0.000 0.000 -0.450) 0.450 7.457 ( 0.000 0.000 -0.566) 0.566 7.516 ( 0.000 0.000 -0.774) 0.774 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 14.030 0.000 11.722) 18.282 0.590 ( 13.249 0.000 11.800) 17.742 0.728 ( 3.955 0.000 -6.589) 7.685 0.771 ( 5.827 0.000 -6.857) 8.998 0.971 ( 22.881 0.000 13.723) 26.680 1.002 ( 0.796 0.000 8.903) 8.939 1.023 ( -2.014 0.000 5.252) 5.624 1.093 ( -3.272 0.000 3.424) 4.736 1.213 ( -4.459 0.000 1.031) 4.577 1.285 ( 6.783 0.000 1.604) 6.970 1.308 ( -1.255 0.000 2.064) 2.415 1.318 ( -3.499 0.000 4.406) 5.626 1.362 ( -5.370 0.000 3.737) 6.543 1.368 ( -0.120 0.000 -0.111) 0.163 1.369 ( -1.231 0.000 1.464) 1.913 1.381 ( -4.018 0.000 3.555) 5.365 1.449 ( -6.327 0.000 1.275) 6.454 1.489 ( 0.369 0.000 5.741) 5.753 1.499 ( -1.402 0.000 3.881) 4.126 1.553 ( -2.057 0.000 5.994) 6.337 1.596 ( -7.283 0.000 2.440) 7.681 1.634 ( -5.667 0.000 1.393) 5.835 1.650 ( 2.762 0.000 0.410) 2.792 1.651 ( -3.486 0.000 -2.259) 4.154 1.719 ( -0.986 0.000 0.254) 1.018 1.752 ( 0.953 0.000 -2.556) 2.728 1.760 ( 0.384 0.000 -0.794) 0.882 1.814 ( 0.805 0.000 -2.897) 3.007 1.829 ( -2.832 0.000 -1.261) 3.100 1.854 ( -2.235 0.000 1.703) 2.810 1.888 ( 3.345 0.000 -3.748) 5.024 1.897 ( 4.000 0.000 -0.043) 4.000 1.976 ( 5.186 0.000 0.755) 5.241 2.028 ( 3.682 0.000 -0.511) 3.718 2.045 ( 7.345 0.000 -0.291) 7.351 2.082 ( -2.710 0.000 2.646) 3.788 2.093 ( 3.248 0.000 -3.667) 4.898 2.112 ( -2.743 0.000 -1.947) 3.364 2.133 ( 0.146 0.000 -2.434) 2.438 2.178 ( -3.332 0.000 -2.373) 4.091 2.227 ( 1.932 0.000 -1.530) 2.465 2.246 ( -7.995 0.000 -1.627) 8.159 2.255 ( -1.939 0.000 3.558) 4.052 2.270 ( 3.022 0.000 2.734) 4.075 2.291 ( -1.136 0.000 3.876) 4.039 2.317 ( -4.387 0.000 0.430) 4.408 2.330 ( 0.888 0.000 0.030) 0.888 2.367 ( -3.038 0.000 1.843) 3.553 2.401 ( -0.261 0.000 -0.950) 0.985 2.416 ( 1.491 0.000 0.205) 1.505 2.461 ( -4.667 0.000 3.791) 6.012 2.461 ( 4.010 0.000 -2.196) 4.572 2.480 ( -3.360 0.000 2.135) 3.981 2.485 ( -2.093 0.000 1.654) 2.667 2.536 ( 2.043 0.000 -1.898) 2.789 2.549 ( -1.232 0.000 -5.300) 5.442 2.564 ( 1.359 0.000 -6.292) 6.437 2.590 ( 0.798 0.000 3.517) 3.606 2.628 ( -2.321 0.000 -1.452) 2.738 2.631 ( -0.251 0.000 1.790) 1.807 2.666 ( 0.353 0.000 4.903) 4.916 2.737 ( -0.502 0.000 5.486) 5.509 2.758 ( -1.387 0.000 0.134) 1.393 2.787 ( 0.281 0.000 3.999) 4.009 2.826 ( 1.515 0.000 -0.925) 1.775 2.856 ( -0.889 0.000 4.346) 4.436 2.872 ( 2.367 0.000 4.435) 5.027 2.899 ( -2.848 0.000 6.183) 6.807 2.908 ( 2.960 0.000 2.161) 3.665 2.956 ( 0.651 0.000 5.580) 5.618 2.965 ( -0.852 0.000 3.470) 3.573 2.974 ( -0.292 0.000 2.155) 2.175 3.008 ( 1.391 0.000 -1.082) 1.762 3.019 ( -3.873 0.000 0.784) 3.952 3.035 ( -3.673 0.000 -1.076) 3.827 3.066 ( -0.455 0.000 2.052) 2.102 3.067 ( 2.237 0.000 -3.537) 4.185 3.131 ( -2.483 0.000 -0.926) 2.650 3.135 ( -3.092 0.000 -2.936) 4.264 3.191 ( -0.065 0.000 0.672) 0.675 3.225 ( -0.943 0.000 0.424) 1.034 3.254 ( 4.215 0.000 -0.417) 4.236 3.256 ( 2.598 0.000 -0.848) 2.733 3.274 ( 1.338 0.000 -0.586) 1.461 3.289 ( -0.694 0.000 -1.624) 1.766 3.296 ( 0.736 0.000 -0.424) 0.849 3.366 ( 3.386 0.000 -4.545) 5.667 3.367 ( 0.847 0.000 -2.084) 2.250 3.376 ( 1.710 0.000 -2.359) 2.913 3.404 ( 0.884 0.000 0.783) 1.181 3.418 ( -2.177 0.000 1.278) 2.524 3.468 ( -3.119 0.000 1.065) 3.296 3.489 ( 0.665 0.000 -0.235) 0.706 3.502 ( 2.858 0.000 1.643) 3.296 3.551 ( -0.766 0.000 1.369) 1.569 3.556 ( -1.251 0.000 -0.358) 1.301 3.562 ( -0.955 0.000 3.893) 4.008 3.589 ( -3.647 0.000 -0.220) 3.654 3.639 ( 0.974 0.000 1.423) 1.725 3.643 ( -1.196 0.000 3.636) 3.828 3.697 ( -3.270 0.000 -2.118) 3.896 3.757 ( -1.609 0.000 -0.110) 1.613 3.775 ( 3.997 0.000 2.813) 4.887 3.820 ( 2.802 0.000 1.921) 3.397 3.836 ( 2.349 0.000 -3.206) 3.974 3.840 ( 1.423 0.000 1.434) 2.021 3.894 ( -0.888 0.000 1.607) 1.836 3.900 ( 0.320 0.000 1.017) 1.066 3.927 ( 1.302 0.000 0.490) 1.391 3.937 ( 2.581 0.000 -1.270) 2.877 3.951 ( 2.776 0.000 -8.783) 9.212 4.009 ( -0.549 0.000 0.229) 0.595 4.058 ( 3.631 0.000 3.711) 5.192 4.080 ( 0.863 0.000 -5.286) 5.356 4.086 ( 2.890 0.000 -2.718) 3.967 4.089 ( -1.301 0.000 -6.115) 6.252 4.119 ( 1.850 0.000 -3.524) 3.980 4.164 ( 1.262 0.000 -1.912) 2.291 4.213 ( -0.409 0.000 -2.507) 2.540 4.219 ( -0.041 0.000 -1.720) 1.721 4.233 ( -0.981 0.000 1.475) 1.771 4.233 ( -0.050 0.000 -0.738) 0.740 4.246 ( -0.855 0.000 -2.221) 2.380 4.295 ( 3.470 0.000 -2.683) 4.387 4.334 ( -1.032 0.000 -2.453) 2.661 4.335 ( 1.011 0.000 -4.026) 4.151 4.356 ( -0.484 0.000 -1.524) 1.599 4.361 ( 0.778 0.000 -1.719) 1.887 4.398 ( -0.864 0.000 -1.017) 1.334 4.398 ( -0.766 0.000 0.103) 0.773 4.430 ( 0.487 0.000 -2.778) 2.820 4.457 ( -1.308 0.000 2.579) 2.891 4.474 ( 0.189 0.000 2.381) 2.389 4.528 ( -0.381 0.000 1.618) 1.662 4.531 ( 0.632 0.000 -1.311) 1.455 4.542 ( -2.246 0.000 -0.336) 2.271 4.579 ( 0.515 0.000 1.608) 1.689 4.586 ( -2.277 0.000 -1.825) 2.918 4.599 ( 1.336 0.000 3.562) 3.805 4.628 ( 2.104 0.000 -0.551) 2.175 4.678 ( 0.945 0.000 2.112) 2.314 4.713 ( -0.932 0.000 -1.446) 1.720 4.740 ( -3.493 0.000 0.539) 3.535 4.793 ( -7.678 0.000 4.191) 8.747 4.856 ( 3.197 0.000 -3.489) 4.732 4.911 ( -0.096 0.000 2.213) 2.215 4.912 ( 0.557 0.000 -1.172) 1.298 4.940 ( -1.605 0.000 -2.703) 3.144 5.326 ( 0.051 0.000 -0.221) 0.226 5.333 ( -0.604 0.000 -0.660) 0.894 5.395 ( -1.983 0.000 0.257) 2.000 5.445 ( -3.646 0.000 -1.059) 3.796 5.550 ( 0.659 0.000 -0.737) 0.988 5.576 ( 0.503 0.000 -1.010) 1.128 5.597 ( 0.607 0.000 -0.810) 1.012 5.630 ( -0.418 0.000 -1.016) 1.098 5.726 ( 1.634 0.000 0.312) 1.664 5.761 ( 0.435 0.000 -0.885) 0.986 5.901 ( -0.464 0.000 4.337) 4.361 5.922 ( -3.509 0.000 4.925) 6.047 6.060 ( 0.472 0.000 -4.946) 4.968 6.085 ( -0.922 0.000 -1.997) 2.199 6.218 ( -0.263 0.000 -1.790) 1.809 6.312 ( -3.185 0.000 -6.452) 7.195 6.690 ( -0.135 0.000 1.538) 1.544 6.697 ( -0.157 0.000 4.132) 4.135 6.742 ( -0.334 0.000 0.960) 1.016 6.786 ( -5.559 0.000 7.861) 9.628 7.002 ( 0.043 0.000 0.390) 0.393 7.005 ( -0.039 0.000 0.467) 0.468 7.064 ( 0.164 0.000 -0.377) 0.411 7.069 ( -0.033 0.000 -0.439) 0.440 7.243 ( 0.609 0.000 -0.190) 0.638 7.265 ( -0.224 0.000 -0.222) 0.316 7.338 ( 0.139 0.000 0.237) 0.275 7.361 ( -0.661 0.000 0.469) 0.811 7.404 ( 2.164 0.000 -0.349) 2.192 7.431 ( 0.790 0.000 -0.439) 0.904 7.507 ( 0.445 0.000 -2.296) 2.339 7.511 ( -0.531 0.000 -0.915) 1.058 ======================= Grid point 17 (9/24) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.983 0.000 -5.154) 5.247 0.779 ( 0.983 0.000 -5.154) 5.247 0.873 ( -14.036 0.000 4.964) 14.888 0.873 ( 14.036 0.000 4.964) 14.888 0.953 ( -12.462 0.000 4.688) 13.315 0.953 ( 12.462 0.000 4.688) 13.315 1.014 ( -0.244 0.000 8.524) 8.527 1.014 ( 0.244 0.000 8.524) 8.527 1.265 ( -2.671 0.000 0.344) 2.693 1.265 ( 2.671 0.000 0.344) 2.693 1.323 ( -1.069 0.000 1.512) 1.852 1.323 ( 1.069 0.000 1.512) 1.852 1.353 ( -3.565 0.000 -0.297) 3.577 1.353 ( 3.565 0.000 -0.297) 3.577 1.396 ( -0.695 0.000 0.015) 0.695 1.396 ( 0.695 0.000 0.015) 0.695 1.461 ( -0.383 0.000 1.376) 1.429 1.461 ( 0.383 0.000 1.376) 1.429 1.513 ( -4.824 0.000 0.926) 4.912 1.513 ( 4.824 0.000 0.926) 4.912 1.554 ( -4.039 0.000 7.491) 8.510 1.554 ( 4.039 0.000 7.491) 8.510 1.621 ( -12.264 0.000 5.443) 13.418 1.621 ( 12.264 0.000 5.443) 13.418 1.736 ( -5.519 0.000 1.609) 5.749 1.736 ( 5.519 0.000 1.609) 5.749 1.781 ( -1.325 0.000 -2.055) 2.445 1.781 ( 1.325 0.000 -2.055) 2.445 1.815 ( -5.305 0.000 -0.636) 5.343 1.815 ( 5.305 0.000 -0.636) 5.343 1.925 ( -0.067 0.000 -3.832) 3.832 1.925 ( 0.067 0.000 -3.832) 3.832 2.009 ( -0.843 0.000 0.330) 0.906 2.009 ( 0.843 0.000 0.330) 0.906 2.082 ( -0.219 0.000 -1.979) 1.991 2.082 ( 0.219 0.000 -1.979) 1.991 2.095 ( -4.336 0.000 -0.070) 4.336 2.095 ( 4.336 0.000 -0.070) 4.336 2.164 ( -0.106 0.000 1.312) 1.316 2.164 ( 0.106 0.000 1.312) 1.316 2.201 ( -1.005 0.000 3.394) 3.539 2.201 ( 1.005 0.000 3.394) 3.539 2.246 ( -5.587 0.000 -0.447) 5.605 2.246 ( 5.587 0.000 -0.447) 5.605 2.289 ( -1.659 0.000 0.400) 1.707 2.289 ( 1.659 0.000 0.400) 1.707 2.309 ( -1.775 0.000 2.389) 2.977 2.309 ( 1.775 0.000 2.389) 2.977 2.418 ( -0.566 0.000 4.543) 4.578 2.418 ( 0.566 0.000 4.543) 4.578 2.436 ( -0.800 0.000 -4.234) 4.309 2.436 ( 0.800 0.000 -4.234) 4.309 2.508 ( -2.677 0.000 -2.581) 3.719 2.508 ( 2.677 0.000 -2.581) 3.719 2.550 ( -1.561 0.000 -3.640) 3.961 2.550 ( 1.561 0.000 -3.640) 3.961 2.571 ( -4.530 0.000 0.167) 4.533 2.571 ( 4.530 0.000 0.167) 4.533 2.652 ( -1.637 0.000 -0.717) 1.787 2.652 ( 1.637 0.000 -0.717) 1.787 2.676 ( -0.085 0.000 2.310) 2.312 2.676 ( 0.085 0.000 2.310) 2.312 2.772 ( -1.941 0.000 7.758) 7.997 2.772 ( 1.941 0.000 7.758) 7.997 2.838 ( -1.367 0.000 2.614) 2.950 2.838 ( 1.367 0.000 2.614) 2.950 2.874 ( -1.719 0.000 6.163) 6.398 2.874 ( 1.719 0.000 6.163) 6.398 2.924 ( -0.495 0.000 5.879) 5.899 2.924 ( 0.495 0.000 5.879) 5.899 2.982 ( -0.261 0.000 -1.312) 1.338 2.982 ( 0.261 0.000 -1.312) 1.338 2.990 ( -2.064 0.000 0.472) 2.117 2.990 ( 2.064 0.000 0.472) 2.117 3.051 ( -0.145 0.000 -2.664) 2.668 3.051 ( 0.145 0.000 -2.664) 2.668 3.093 ( -1.684 0.000 -0.270) 1.705 3.093 ( 1.684 0.000 -0.270) 1.705 3.154 ( -3.351 0.000 -0.485) 3.385 3.154 ( 3.351 0.000 -0.485) 3.385 3.226 ( -1.535 0.000 -1.503) 2.148 3.226 ( 1.535 0.000 -1.503) 2.148 3.289 ( -0.010 0.000 0.095) 0.096 3.289 ( 0.010 0.000 0.095) 0.096 3.339 ( -2.022 0.000 -3.236) 3.816 3.339 ( 2.022 0.000 -3.236) 3.816 3.383 ( -0.196 0.000 -1.511) 1.524 3.383 ( 0.196 0.000 -1.511) 1.524 3.401 ( -1.551 0.000 2.323) 2.793 3.401 ( 1.551 0.000 2.323) 2.793 3.420 ( -1.612 0.000 -0.044) 1.612 3.420 ( 1.612 0.000 -0.044) 1.612 3.510 ( -0.646 0.000 -2.881) 2.953 3.510 ( 0.646 0.000 -2.881) 2.953 3.516 ( -1.334 0.000 0.354) 1.381 3.516 ( 1.334 0.000 0.354) 1.381 3.552 ( -1.320 0.000 3.854) 4.074 3.552 ( 1.320 0.000 3.854) 4.074 3.647 ( -0.681 0.000 2.220) 2.322 3.647 ( 0.681 0.000 2.220) 2.322 3.694 ( -2.415 0.000 -0.255) 2.429 3.694 ( 2.415 0.000 -0.255) 2.429 3.855 ( -1.566 0.000 -1.316) 2.046 3.855 ( 1.566 0.000 -1.316) 2.046 3.872 ( -2.053 0.000 1.896) 2.795 3.872 ( 2.053 0.000 1.896) 2.795 3.884 ( -2.589 0.000 3.295) 4.191 3.884 ( 2.589 0.000 3.295) 4.191 3.947 ( -3.409 0.000 -4.618) 5.740 3.947 ( 3.409 0.000 -4.618) 5.740 3.994 ( -1.155 0.000 -3.260) 3.459 3.994 ( 1.155 0.000 -3.260) 3.459 4.071 ( -0.017 0.000 -0.344) 0.345 4.071 ( 0.017 0.000 -0.344) 0.345 4.108 ( -0.811 0.000 -3.793) 3.879 4.108 ( 0.811 0.000 -3.793) 3.879 4.174 ( -1.637 0.000 -1.427) 2.172 4.174 ( 1.637 0.000 -1.427) 2.172 4.204 ( -0.253 0.000 -1.246) 1.272 4.204 ( 0.253 0.000 -1.246) 1.272 4.218 ( -0.045 0.000 -0.906) 0.907 4.218 ( 0.045 0.000 -0.906) 0.907 4.284 ( -2.780 0.000 -2.804) 3.949 4.284 ( 2.780 0.000 -2.804) 3.949 4.333 ( -0.770 0.000 -2.359) 2.482 4.333 ( 0.770 0.000 -2.359) 2.482 4.380 ( -0.193 0.000 -2.364) 2.372 4.380 ( 0.193 0.000 -2.364) 2.372 4.384 ( -0.749 0.000 -1.366) 1.558 4.384 ( 0.749 0.000 -1.366) 1.558 4.442 ( -0.138 0.000 0.994) 1.003 4.442 ( 0.138 0.000 0.994) 1.003 4.486 ( -1.975 0.000 0.159) 1.982 4.486 ( 1.975 0.000 0.159) 1.982 4.551 ( -0.943 0.000 -2.129) 2.328 4.551 ( 0.943 0.000 -2.129) 2.328 4.573 ( -3.687 0.000 3.982) 5.427 4.573 ( 3.687 0.000 3.982) 5.427 4.631 ( -3.768 0.000 2.096) 4.312 4.631 ( 3.768 0.000 2.096) 4.312 4.683 ( -1.025 0.000 0.438) 1.114 4.683 ( 1.025 0.000 0.438) 1.114 4.696 ( -0.922 0.000 1.110) 1.443 4.696 ( 0.922 0.000 1.110) 1.443 4.900 ( -1.016 0.000 -1.680) 1.963 4.900 ( 1.016 0.000 -1.680) 1.963 4.928 ( -0.729 0.000 -2.184) 2.302 4.928 ( 0.729 0.000 -2.184) 2.302 5.322 ( -0.044 0.000 0.003) 0.044 5.322 ( 0.044 0.000 0.003) 0.044 5.388 ( -1.266 0.000 -0.057) 1.267 5.388 ( 1.266 0.000 -0.057) 1.267 5.568 ( -0.898 0.000 -1.077) 1.402 5.568 ( 0.898 0.000 -1.077) 1.402 5.618 ( -0.877 0.000 -0.677) 1.108 5.618 ( 0.877 0.000 -0.677) 1.108 5.756 ( -0.947 0.000 -0.279) 0.987 5.756 ( 0.947 0.000 -0.279) 0.987 5.893 ( -0.003 0.000 4.602) 4.602 5.893 ( 0.003 0.000 4.602) 4.602 6.068 ( -0.536 0.000 -2.978) 3.026 6.068 ( 0.536 0.000 -2.978) 3.026 6.246 ( -2.567 0.000 -5.047) 5.663 6.246 ( 2.567 0.000 -5.047) 5.663 6.691 ( -0.255 0.000 2.828) 2.840 6.691 ( 0.255 0.000 2.828) 2.840 6.739 ( -0.360 0.000 3.133) 3.153 6.739 ( 0.360 0.000 3.133) 3.153 7.003 ( -0.075 0.000 0.333) 0.341 7.003 ( 0.075 0.000 0.333) 0.341 7.067 ( -0.115 0.000 -0.409) 0.425 7.067 ( 0.115 0.000 -0.409) 0.425 7.257 ( -0.594 0.000 -0.188) 0.623 7.257 ( 0.594 0.000 -0.188) 0.623 7.346 ( -0.617 0.000 0.451) 0.764 7.346 ( 0.617 0.000 0.451) 0.764 7.438 ( -0.635 0.000 -0.316) 0.709 7.438 ( 0.635 0.000 -0.316) 0.709 7.501 ( -0.061 0.000 -1.344) 1.345 7.501 ( 0.061 0.000 -1.344) 1.345 ======================= Grid point 20 (10/24) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 13.186 12.165) 17.941 0.577 ( 0.000 13.517 10.895) 17.362 0.760 ( 0.000 6.011 -4.344) 7.416 0.767 ( 0.000 1.553 -4.528) 4.787 0.863 ( 0.000 5.746 8.667) 10.399 0.880 ( 0.000 -13.987 4.416) 14.667 1.028 ( 0.000 -0.473 8.285) 8.298 1.029 ( 0.000 1.400 8.987) 9.095 1.083 ( 0.000 0.360 5.276) 5.289 1.256 ( 0.000 -3.950 -1.767) 4.328 1.322 ( 0.000 0.178 0.660) 0.684 1.352 ( 0.000 -3.128 1.088) 3.312 1.383 ( 0.000 1.150 -0.019) 1.150 1.383 ( 0.000 0.337 3.374) 3.391 1.429 ( 0.000 -3.432 3.623) 4.990 1.432 ( 0.000 2.534 2.736) 3.730 1.512 ( 0.000 -7.081 4.517) 8.399 1.514 ( 0.000 -3.541 4.440) 5.679 1.563 ( 0.000 6.979 3.436) 7.779 1.598 ( 0.000 2.431 4.422) 5.046 1.661 ( 0.000 -4.917 4.421) 6.612 1.670 ( 0.000 -1.689 -1.104) 2.018 1.679 ( 0.000 0.569 0.028) 0.570 1.698 ( 0.000 -2.288 -0.104) 2.291 1.725 ( 0.000 1.476 -0.584) 1.587 1.753 ( 0.000 0.800 2.118) 2.264 1.787 ( 0.000 0.811 0.355) 0.885 1.789 ( 0.000 -1.211 2.522) 2.798 1.818 ( 0.000 3.699 0.460) 3.728 1.834 ( 0.000 0.568 -6.753) 6.777 1.848 ( 0.000 0.141 -0.317) 0.347 1.872 ( 0.000 -3.442 2.768) 4.417 1.924 ( 0.000 2.593 5.536) 6.113 1.995 ( 0.000 2.193 -3.035) 3.744 2.000 ( 0.000 3.573 -0.949) 3.697 2.046 ( 0.000 -1.940 0.973) 2.170 2.073 ( 0.000 -2.746 2.125) 3.472 2.096 ( 0.000 -2.003 -2.726) 3.383 2.147 ( 0.000 -3.560 3.968) 5.331 2.147 ( 0.000 -5.910 1.218) 6.034 2.178 ( 0.000 -0.254 -0.741) 0.784 2.203 ( 0.000 -1.219 -1.197) 1.708 2.246 ( 0.000 0.999 -3.812) 3.941 2.268 ( 0.000 3.095 1.441) 3.414 2.275 ( 0.000 -0.638 0.334) 0.720 2.324 ( 0.000 1.097 -4.602) 4.731 2.362 ( 0.000 -3.576 2.061) 4.127 2.367 ( 0.000 0.027 -0.847) 0.847 2.406 ( 0.000 0.731 -1.566) 1.729 2.410 ( 0.000 -1.389 3.017) 3.322 2.433 ( 0.000 -2.248 -4.593) 5.114 2.468 ( 0.000 2.872 1.373) 3.183 2.469 ( 0.000 -0.945 -1.382) 1.674 2.521 ( 0.000 -3.511 -0.096) 3.512 2.528 ( 0.000 4.751 -2.003) 5.156 2.597 ( 0.000 -0.758 -1.013) 1.266 2.621 ( 0.000 3.139 -3.653) 4.816 2.683 ( 0.000 3.562 -3.414) 4.934 2.703 ( 0.000 -0.472 -1.976) 2.031 2.726 ( 0.000 -0.422 0.144) 0.446 2.734 ( 0.000 -0.210 -1.435) 1.451 2.747 ( 0.000 1.535 2.544) 2.971 2.749 ( 0.000 2.576 1.109) 2.804 2.781 ( 0.000 5.197 5.836) 7.815 2.808 ( 0.000 -2.624 0.782) 2.738 2.839 ( 0.000 0.065 7.135) 7.135 2.878 ( 0.000 -1.329 -4.438) 4.633 2.882 ( 0.000 2.021 3.672) 4.191 2.893 ( 0.000 -0.503 4.106) 4.136 2.899 ( 0.000 -0.038 -0.472) 0.473 2.956 ( 0.000 1.637 -0.139) 1.643 3.005 ( 0.000 -1.481 2.527) 2.929 3.005 ( 0.000 -3.718 4.064) 5.508 3.028 ( 0.000 0.694 2.249) 2.353 3.043 ( 0.000 1.016 7.232) 7.303 3.056 ( 0.000 -3.325 -2.068) 3.916 3.108 ( 0.000 -4.421 -0.654) 4.469 3.114 ( 0.000 0.473 1.035) 1.138 3.129 ( 0.000 -6.108 -1.088) 6.204 3.148 ( 0.000 -0.555 1.103) 1.235 3.211 ( 0.000 1.235 -2.593) 2.872 3.219 ( 0.000 0.220 -3.501) 3.508 3.231 ( 0.000 4.764 5.870) 7.560 3.275 ( 0.000 1.818 -1.132) 2.142 3.293 ( 0.000 0.862 -3.169) 3.284 3.313 ( 0.000 3.891 -0.725) 3.958 3.323 ( 0.000 1.374 1.160) 1.798 3.348 ( 0.000 -1.763 0.120) 1.767 3.415 ( 0.000 0.537 2.190) 2.255 3.416 ( 0.000 -1.118 4.180) 4.327 3.469 ( 0.000 -0.740 2.736) 2.835 3.475 ( 0.000 -3.569 5.804) 6.813 3.506 ( 0.000 5.206 -2.620) 5.829 3.510 ( 0.000 2.569 -1.252) 2.858 3.592 ( 0.000 -2.424 -0.163) 2.430 3.609 ( 0.000 1.344 -1.089) 1.730 3.622 ( 0.000 5.114 0.324) 5.124 3.647 ( 0.000 -0.880 1.477) 1.719 3.659 ( 0.000 6.006 -2.163) 6.384 3.688 ( 0.000 2.894 0.776) 2.997 3.700 ( 0.000 4.806 0.958) 4.901 3.726 ( 0.000 -2.743 -0.148) 2.747 3.744 ( 0.000 -1.553 1.658) 2.272 3.796 ( 0.000 -3.041 -2.209) 3.759 3.809 ( 0.000 -3.562 -0.943) 3.684 3.817 ( 0.000 2.930 -0.302) 2.945 3.850 ( 0.000 -5.974 -1.201) 6.093 3.871 ( 0.000 -1.003 -2.233) 2.448 3.898 ( 0.000 -2.187 3.567) 4.184 3.904 ( 0.000 1.284 -2.729) 3.016 3.909 ( 0.000 -2.135 -2.920) 3.617 3.948 ( 0.000 1.604 -0.226) 1.619 3.948 ( 0.000 -2.512 0.321) 2.533 3.987 ( 0.000 -2.665 0.542) 2.720 4.055 ( 0.000 -0.838 -3.576) 3.672 4.067 ( 0.000 -1.316 -0.923) 1.608 4.142 ( 0.000 0.805 -5.654) 5.711 4.185 ( 0.000 -2.646 -4.440) 5.169 4.191 ( 0.000 -0.531 1.897) 1.970 4.215 ( 0.000 -1.179 0.807) 1.428 4.264 ( 0.000 1.996 -1.504) 2.499 4.275 ( 0.000 2.839 -2.540) 3.809 4.280 ( 0.000 5.395 -3.762) 6.577 4.318 ( 0.000 0.384 -2.840) 2.866 4.320 ( 0.000 1.438 -3.213) 3.520 4.358 ( 0.000 2.693 -1.996) 3.353 4.369 ( 0.000 -0.556 -2.073) 2.146 4.380 ( 0.000 0.695 -0.579) 0.904 4.405 ( 0.000 -0.770 -2.173) 2.306 4.428 ( 0.000 -1.004 0.471) 1.109 4.435 ( 0.000 1.635 -1.230) 2.046 4.441 ( 0.000 -1.180 1.680) 2.053 4.489 ( 0.000 -0.083 2.709) 2.710 4.495 ( 0.000 -0.582 0.889) 1.062 4.540 ( 0.000 0.209 2.418) 2.427 4.562 ( 0.000 -1.385 1.780) 2.255 4.585 ( 0.000 0.415 1.156) 1.228 4.586 ( 0.000 0.552 0.292) 0.625 4.613 ( 0.000 3.196 -0.438) 3.226 4.667 ( 0.000 2.705 -1.464) 3.076 4.677 ( 0.000 -1.483 -2.254) 2.698 4.735 ( 0.000 2.632 -0.171) 2.637 4.744 ( 0.000 -4.229 0.878) 4.319 4.789 ( 0.000 -1.751 1.133) 2.085 4.864 ( 0.000 1.125 -0.253) 1.153 4.895 ( 0.000 -1.317 -0.627) 1.458 4.914 ( 0.000 0.211 -2.852) 2.860 4.938 ( 0.000 -3.558 0.312) 3.572 5.324 ( 0.000 0.161 -0.385) 0.418 5.332 ( 0.000 -0.521 -0.837) 0.986 5.473 ( 0.000 1.765 -2.729) 3.250 5.491 ( 0.000 -0.223 -2.234) 2.245 5.555 ( 0.000 0.854 -0.831) 1.192 5.564 ( 0.000 0.021 -0.863) 0.863 5.600 ( 0.000 0.659 -0.885) 1.103 5.621 ( 0.000 -1.179 -1.038) 1.571 5.716 ( 0.000 1.052 0.339) 1.105 5.740 ( 0.000 -1.034 -0.498) 1.147 5.905 ( 0.000 0.326 4.519) 4.531 5.942 ( 0.000 -3.839 5.104) 6.386 6.039 ( 0.000 1.938 -4.181) 4.608 6.081 ( 0.000 -1.759 -5.533) 5.806 6.306 ( 0.000 2.466 -5.112) 5.676 6.341 ( 0.000 -1.013 -7.133) 7.205 6.714 ( 0.000 1.433 0.919) 1.702 6.724 ( 0.000 2.226 5.431) 5.870 6.741 ( 0.000 -0.008 1.421) 1.421 6.831 ( 0.000 -7.315 8.068) 10.890 7.003 ( 0.000 -0.047 0.609) 0.611 7.004 ( 0.000 -0.098 0.518) 0.527 7.064 ( 0.000 0.152 -0.365) 0.396 7.068 ( 0.000 -0.129 -0.443) 0.462 7.241 ( 0.000 0.484 -0.179) 0.516 7.256 ( 0.000 -0.846 -0.193) 0.867 7.348 ( 0.000 0.882 0.129) 0.892 7.364 ( 0.000 -0.520 0.222) 0.565 7.382 ( 0.000 0.593 -0.253) 0.645 7.400 ( 0.000 -1.177 -0.357) 1.230 7.482 ( 0.000 1.644 -0.736) 1.801 7.511 ( 0.000 -0.874 -0.986) 1.317 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 8.977 9.536 7.036) 14.867 0.684 ( 10.042 8.937 9.059) 16.211 0.790 ( 3.922 3.954 -4.381) 7.086 0.868 ( 5.116 5.430 -4.823) 8.884 0.917 ( 2.544 -8.232 4.538) 9.739 1.006 ( 5.925 -10.216 5.380) 12.977 1.019 ( -0.160 -0.441 8.152) 8.166 1.034 ( 3.467 -2.106 5.478) 6.816 1.143 ( 4.643 4.250 2.079) 6.629 1.209 ( -2.800 -2.884 0.803) 4.099 1.284 ( -7.188 1.315 2.107) 7.605 1.325 ( -2.147 -1.863 1.546) 3.236 1.353 ( -0.242 1.418 3.439) 3.728 1.367 ( -1.122 0.497 0.271) 1.257 1.412 ( -3.231 -0.319 1.178) 3.454 1.444 ( -3.823 -0.632 3.081) 4.950 1.451 ( 0.794 2.535 6.502) 7.023 1.490 ( 0.484 2.723 4.749) 5.496 1.504 ( -7.526 -0.751 4.242) 8.672 1.551 ( -3.593 -0.992 1.855) 4.163 1.588 ( 0.089 -0.337 0.955) 1.017 1.626 ( -4.350 -1.420 0.007) 4.576 1.635 ( -0.849 3.034 1.079) 3.330 1.708 ( -0.553 0.640 1.185) 1.456 1.734 ( -0.617 0.816 1.318) 1.669 1.751 ( 5.029 -3.895 0.921) 6.427 1.768 ( 1.029 1.269 2.159) 2.707 1.803 ( 0.051 1.719 -2.429) 2.976 1.813 ( 1.786 -2.127 1.203) 3.027 1.841 ( -0.524 -1.223 2.046) 2.440 1.894 ( 2.552 1.761 -1.996) 3.688 1.947 ( 4.723 3.489 -0.692) 5.912 1.984 ( 1.328 -2.528 1.586) 3.266 2.009 ( 1.030 -0.550 -2.530) 2.786 2.063 ( -0.236 -2.098 -1.698) 2.709 2.067 ( 1.971 0.106 -1.214) 2.317 2.082 ( 1.272 -1.102 -1.271) 2.109 2.104 ( 1.932 -0.563 3.474) 4.015 2.129 ( 4.525 -0.121 0.840) 4.603 2.170 ( -0.616 -1.544 0.874) 1.878 2.190 ( -0.473 2.309 -1.835) 2.987 2.206 ( -2.013 1.573 -1.740) 3.091 2.228 ( -0.630 -2.454 -0.791) 2.654 2.263 ( -1.297 -0.764 -1.726) 2.290 2.289 ( -3.664 -0.971 0.515) 3.825 2.302 ( 3.288 -1.516 1.945) 4.110 2.331 ( -1.118 -0.606 3.396) 3.626 2.364 ( -0.996 3.627 0.491) 3.794 2.388 ( -2.660 -0.310 -0.743) 2.779 2.400 ( -0.582 -5.040 -1.589) 5.316 2.426 ( -2.188 -0.633 2.008) 3.037 2.447 ( 0.248 0.584 -0.752) 0.984 2.475 ( -0.532 -1.306 0.119) 1.415 2.479 ( 1.213 -1.742 1.373) 2.528 2.547 ( 0.179 1.086 -3.241) 3.423 2.579 ( -7.948 4.374 3.529) 9.734 2.597 ( -3.641 1.000 -1.933) 4.241 2.615 ( -3.471 1.824 -1.165) 4.090 2.647 ( 0.522 0.813 -1.536) 1.814 2.679 ( -2.703 -1.143 3.804) 4.804 2.695 ( -2.524 1.175 1.683) 3.254 2.727 ( -0.914 1.565 -0.021) 1.813 2.750 ( -5.468 -4.523 2.105) 7.402 2.777 ( -1.071 4.617 -0.903) 4.825 2.831 ( 1.577 -3.107 0.190) 3.489 2.834 ( 1.045 -1.523 2.302) 2.951 2.852 ( 0.513 -0.462 5.018) 5.065 2.870 ( 0.236 1.157 2.901) 3.132 2.912 ( 0.507 1.381 -1.359) 2.003 2.934 ( 1.547 -2.292 0.375) 2.790 2.964 ( -0.761 0.497 1.489) 1.745 2.978 ( 2.062 -3.770 -1.639) 4.599 2.989 ( -1.542 -0.189 2.989) 3.368 3.004 ( -2.116 -1.941 0.707) 2.957 3.052 ( 0.919 0.421 0.652) 1.203 3.068 ( -1.869 4.611 5.164) 7.171 3.088 ( -0.134 -3.918 0.251) 3.928 3.112 ( 3.987 -0.238 -0.002) 3.994 3.151 ( -0.195 -1.236 0.002) 1.252 3.156 ( 0.606 1.249 -0.869) 1.638 3.192 ( 3.886 -2.974 0.285) 4.901 3.226 ( -1.819 3.085 1.217) 3.782 3.246 ( 0.309 0.876 -1.296) 1.594 3.258 ( 0.668 0.466 1.119) 1.384 3.294 ( 1.713 0.296 0.278) 1.761 3.357 ( 1.516 4.387 -0.684) 4.691 3.372 ( 2.534 -1.152 -0.056) 2.784 3.411 ( 0.219 -0.602 0.898) 1.103 3.429 ( -1.326 1.822 1.099) 2.507 3.449 ( 2.346 1.744 0.579) 2.980 3.468 ( 2.125 0.801 1.599) 2.777 3.481 ( -0.773 0.828 -1.345) 1.759 3.504 ( 1.103 -0.948 2.337) 2.752 3.514 ( -0.347 2.472 1.699) 3.019 3.567 ( -1.133 4.432 -2.657) 5.290 3.577 ( -3.433 4.313 -0.420) 5.528 3.598 ( -1.080 -0.805 0.854) 1.595 3.632 ( -0.269 0.297 0.506) 0.645 3.665 ( -0.251 -1.480 0.128) 1.507 3.684 ( -0.880 3.164 1.324) 3.541 3.690 ( -0.921 2.056 -0.670) 2.350 3.728 ( -1.343 0.252 0.007) 1.366 3.734 ( 3.592 3.482 1.413) 5.198 3.789 ( 0.575 -6.303 -2.113) 6.673 3.822 ( -0.655 -0.291 -2.726) 2.819 3.843 ( 1.022 -2.579 0.097) 2.776 3.867 ( -0.397 -2.166 -0.486) 2.255 3.872 ( -0.122 -2.290 -1.685) 2.846 3.904 ( 0.823 -1.630 0.981) 2.073 3.922 ( 0.582 -2.925 -0.674) 3.058 3.927 ( 0.641 0.870 0.508) 1.194 3.954 ( 3.216 -1.849 -2.335) 4.384 3.978 ( 3.090 -1.809 -3.718) 5.162 3.998 ( 0.928 -3.882 -1.192) 4.166 4.063 ( -0.003 -0.941 -2.321) 2.505 4.097 ( 1.015 -2.194 -0.358) 2.444 4.155 ( 0.922 1.196 -4.475) 4.722 4.185 ( 0.045 -1.592 -2.091) 2.628 4.199 ( 0.514 0.658 -1.169) 1.437 4.228 ( 1.789 -0.759 0.071) 1.945 4.267 ( -0.444 3.177 -2.475) 4.052 4.276 ( -0.144 4.065 -3.127) 5.131 4.290 ( 0.005 0.565 -1.519) 1.620 4.308 ( 0.920 2.526 -3.215) 4.191 4.336 ( 0.863 0.214 -2.703) 2.846 4.352 ( -1.585 1.658 -1.071) 2.531 4.372 ( 0.413 0.376 -0.103) 0.568 4.383 ( -0.282 0.331 0.609) 0.748 4.388 ( 0.014 -1.140 -0.736) 1.357 4.405 ( -1.283 0.039 1.661) 2.099 4.431 ( 0.720 1.213 -1.571) 2.111 4.444 ( -0.023 0.607 -0.188) 0.636 4.480 ( -0.544 -0.682 1.979) 2.162 4.494 ( -1.193 -2.570 2.007) 3.473 4.538 ( -0.302 0.135 -0.010) 0.331 4.553 ( -1.793 -0.981 0.586) 2.126 4.578 ( 0.876 1.457 1.513) 2.276 4.595 ( 0.911 0.520 0.395) 1.121 4.615 ( -0.749 1.437 0.615) 1.733 4.641 ( 1.148 2.141 -1.477) 2.843 4.678 ( -1.871 -1.922 1.257) 2.962 4.698 ( -0.569 -1.460 -1.961) 2.510 4.745 ( -3.163 0.289 0.881) 3.296 4.759 ( -2.594 -1.033 0.050) 2.793 4.872 ( 1.032 1.297 -1.555) 2.273 4.898 ( 0.103 -1.031 -0.987) 1.431 4.919 ( 0.733 0.481 -0.132) 0.886 4.932 ( 0.023 -0.679 -2.179) 2.283 5.327 ( 0.078 0.201 -0.341) 0.403 5.333 ( -0.042 -0.222 -0.623) 0.663 5.415 ( -3.465 1.428 -0.504) 3.781 5.438 ( -3.846 -0.687 -1.029) 4.040 5.559 ( 0.428 0.692 -0.858) 1.183 5.572 ( 0.344 -0.433 -1.013) 1.154 5.605 ( 0.571 0.664 -0.731) 1.141 5.621 ( 0.027 -0.761 -0.867) 1.154 5.733 ( 1.327 0.680 0.133) 1.497 5.751 ( 0.702 -0.843 -0.480) 1.198 5.896 ( -0.588 -0.069 4.386) 4.426 5.907 ( -1.666 -1.039 5.154) 5.516 6.054 ( 0.776 0.870 -3.686) 3.866 6.082 ( -0.229 -1.145 -4.760) 4.901 6.260 ( -2.342 2.685 -3.991) 5.350 6.301 ( -3.041 -1.173 -6.077) 6.896 6.699 ( -0.882 1.003 2.930) 3.220 6.712 ( -1.138 0.559 3.409) 3.638 6.738 ( -0.231 -0.029 1.896) 1.910 6.761 ( -2.701 -1.798 6.120) 6.927 7.002 ( 0.041 0.058 0.382) 0.388 7.004 ( -0.010 -0.069 0.430) 0.435 7.066 ( 0.115 0.136 -0.413) 0.450 7.068 ( 0.011 -0.071 -0.448) 0.454 7.247 ( 0.482 0.374 -0.157) 0.630 7.258 ( 0.093 -0.592 -0.166) 0.622 7.344 ( -0.106 0.534 0.276) 0.610 7.356 ( -0.504 -0.459 0.391) 0.786 7.410 ( 1.964 0.572 -0.378) 2.080 7.425 ( 1.280 -0.674 -0.473) 1.522 7.498 ( 0.410 0.055 -1.256) 1.322 7.508 ( -0.390 -0.515 -1.170) 1.336 ======================= Grid point 22 (12/24) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -1.500 1.994 -3.229) 4.081 0.823 ( 1.500 1.994 -3.229) 4.081 0.908 ( -3.750 0.817 3.993) 5.538 0.908 ( 3.750 0.817 3.993) 5.538 0.965 ( -7.736 5.264 4.783) 10.509 0.965 ( 7.736 5.264 4.783) 10.509 1.074 ( -5.984 3.559 5.787) 9.053 1.074 ( 5.984 3.559 5.787) 9.053 1.167 ( -4.214 -7.655 2.218) 9.016 1.167 ( 4.214 -7.655 2.218) 9.016 1.227 ( -8.413 -6.011 2.223) 10.575 1.227 ( 8.413 -6.011 2.223) 10.575 1.333 ( -1.046 -0.306 2.405) 2.640 1.333 ( 1.046 -0.306 2.405) 2.640 1.394 ( -1.131 -1.593 1.769) 2.635 1.394 ( 1.131 -1.593 1.769) 2.635 1.445 ( -1.851 -0.435 -1.534) 2.443 1.445 ( 1.851 -0.435 -1.534) 2.443 1.502 ( -2.415 0.773 0.985) 2.720 1.502 ( 2.415 0.773 0.985) 2.720 1.601 ( -2.499 1.443 2.813) 4.030 1.601 ( 2.499 1.443 2.813) 4.030 1.690 ( -2.002 2.518 2.217) 3.906 1.690 ( 2.002 2.518 2.217) 3.906 1.781 ( -2.227 1.633 2.085) 3.460 1.781 ( 2.227 1.633 2.085) 3.460 1.807 ( -3.712 4.270 -0.988) 5.743 1.807 ( 3.712 4.270 -0.988) 5.743 1.835 ( -3.215 1.153 1.045) 3.571 1.835 ( 3.215 1.153 1.045) 3.571 1.952 ( -3.052 2.256 -2.188) 4.381 1.952 ( 3.052 2.256 -2.188) 4.381 2.019 ( -1.395 -0.689 0.419) 1.611 2.019 ( 1.395 -0.689 0.419) 1.611 2.058 ( -1.174 -1.569 -1.454) 2.440 2.058 ( 1.174 -1.569 -1.454) 2.440 2.101 ( -3.897 0.825 2.421) 4.662 2.101 ( 3.897 0.825 2.421) 4.662 2.163 ( -2.022 1.233 -1.350) 2.726 2.163 ( 2.022 1.233 -1.350) 2.726 2.179 ( -1.523 -3.703 2.455) 4.696 2.179 ( 1.523 -3.703 2.455) 4.696 2.226 ( -1.229 0.628 -1.612) 2.122 2.226 ( 1.229 0.628 -1.612) 2.122 2.269 ( -4.060 0.312 -0.278) 4.082 2.269 ( 4.060 0.312 -0.278) 4.082 2.344 ( -0.902 -2.167 2.472) 3.408 2.344 ( 0.902 -2.167 2.472) 3.408 2.373 ( -2.870 -2.068 3.675) 5.101 2.373 ( 2.870 -2.068 3.675) 5.101 2.456 ( -2.549 -0.016 2.672) 3.693 2.456 ( 2.549 -0.016 2.672) 3.693 2.496 ( -1.015 -0.329 -1.068) 1.510 2.496 ( 1.015 -0.329 -1.068) 1.510 2.508 ( -2.766 -0.200 -0.341) 2.794 2.508 ( 2.766 -0.200 -0.341) 2.794 2.555 ( -6.278 -2.051 0.913) 6.668 2.555 ( 6.278 -2.051 0.913) 6.668 2.621 ( -2.068 -2.262 0.192) 3.071 2.621 ( 2.068 -2.262 0.192) 3.071 2.654 ( -0.651 -1.127 0.571) 1.422 2.654 ( 0.651 -1.127 0.571) 1.422 2.750 ( -1.806 2.870 -1.228) 3.607 2.750 ( 1.806 2.870 -1.228) 3.607 2.858 ( -0.582 -2.232 2.820) 3.643 2.858 ( 0.582 -2.232 2.820) 3.643 2.872 ( -0.742 2.012 3.744) 4.315 2.872 ( 0.742 2.012 3.744) 4.315 2.926 ( -1.299 -0.828 -0.491) 1.617 2.926 ( 1.299 -0.828 -0.491) 1.617 2.959 ( -0.566 -1.941 -0.524) 2.088 2.959 ( 0.566 -1.941 -0.524) 2.088 3.010 ( -1.214 -1.809 0.655) 2.275 3.010 ( 1.214 -1.809 0.655) 2.275 3.050 ( -1.075 2.660 2.795) 4.005 3.050 ( 1.075 2.660 2.795) 4.005 3.125 ( -1.948 0.386 0.924) 2.190 3.125 ( 1.948 0.386 0.924) 2.190 3.170 ( -1.563 1.756 -2.816) 3.668 3.170 ( 1.563 1.756 -2.816) 3.668 3.223 ( -3.668 1.610 0.733) 4.073 3.223 ( 3.668 1.610 0.733) 4.073 3.279 ( -2.592 -0.992 -0.131) 2.779 3.279 ( 2.592 -0.992 -0.131) 2.779 3.324 ( -4.635 -0.611 -0.138) 4.677 3.324 ( 4.635 -0.611 -0.138) 4.677 3.392 ( -0.717 -2.242 3.293) 4.047 3.392 ( 0.717 -2.242 3.293) 4.047 3.443 ( -2.948 4.304 1.177) 5.348 3.443 ( 2.948 4.304 1.177) 5.348 3.477 ( -0.478 3.411 -1.292) 3.679 3.477 ( 0.478 3.411 -1.292) 3.679 3.508 ( -1.917 0.895 -0.451) 2.163 3.508 ( 1.917 0.895 -0.451) 2.163 3.553 ( -1.680 2.047 1.340) 2.968 3.553 ( 1.680 2.047 1.340) 2.968 3.615 ( -1.913 2.232 -1.872) 3.485 3.615 ( 1.913 2.232 -1.872) 3.485 3.670 ( -0.632 1.978 0.871) 2.252 3.670 ( 0.632 1.978 0.871) 2.252 3.691 ( -1.516 1.237 0.721) 2.085 3.691 ( 1.516 1.237 0.721) 2.085 3.797 ( -1.013 -4.198 -0.760) 4.384 3.797 ( 1.013 -4.198 -0.760) 4.384 3.830 ( -1.322 -2.881 -2.098) 3.802 3.830 ( 1.322 -2.881 -2.098) 3.802 3.855 ( -0.570 -1.208 -0.345) 1.379 3.855 ( 0.570 -1.208 -0.345) 1.379 3.928 ( -0.669 -2.927 2.264) 3.760 3.928 ( 0.669 -2.927 2.264) 3.760 3.959 ( -2.285 -0.902 -5.257) 5.803 3.959 ( 2.285 -0.902 -5.257) 5.803 4.026 ( -1.668 -3.189 -2.254) 4.246 4.026 ( 1.668 -3.189 -2.254) 4.246 4.075 ( -2.334 -1.142 -1.024) 2.793 4.075 ( 2.334 -1.142 -1.024) 2.793 4.179 ( -1.024 0.065 -3.476) 3.624 4.179 ( 1.024 0.065 -3.476) 3.624 4.232 ( -2.283 2.606 -0.388) 3.486 4.232 ( 2.283 2.606 -0.388) 3.486 4.276 ( -1.153 3.054 -1.284) 3.508 4.276 ( 1.153 3.054 -1.284) 3.508 4.290 ( -1.248 -1.605 -2.636) 3.329 4.290 ( 1.248 -1.605 -2.636) 3.329 4.340 ( -0.720 2.395 -1.334) 2.834 4.340 ( 0.720 2.395 -1.334) 2.834 4.371 ( -0.717 -0.138 1.720) 1.869 4.371 ( 0.717 -0.138 1.720) 1.869 4.406 ( -0.507 -0.105 -0.425) 0.670 4.406 ( 0.507 -0.105 -0.425) 0.670 4.440 ( -0.248 -0.415 0.822) 0.953 4.440 ( 0.248 -0.415 0.822) 0.953 4.474 ( -1.209 -0.476 0.475) 1.383 4.474 ( 1.209 -0.476 0.475) 1.383 4.535 ( -0.260 -0.819 0.755) 1.144 4.535 ( 0.260 -0.819 0.755) 1.144 4.598 ( -0.926 1.800 -0.448) 2.073 4.598 ( 0.926 1.800 -0.448) 2.073 4.632 ( -2.454 -0.702 0.465) 2.594 4.632 ( 2.454 -0.702 0.465) 2.594 4.684 ( -2.328 0.188 -0.486) 2.386 4.684 ( 2.328 0.188 -0.486) 2.386 4.694 ( -1.660 0.091 -0.107) 1.665 4.694 ( 1.660 0.091 -0.107) 1.665 4.894 ( -0.656 -0.363 -1.750) 1.904 4.894 ( 0.656 -0.363 -1.750) 1.904 4.932 ( -0.289 0.205 -1.201) 1.253 4.932 ( 0.289 0.205 -1.201) 1.253 5.328 ( -0.263 0.315 -0.130) 0.431 5.328 ( 0.263 0.315 -0.130) 0.431 5.385 ( -0.740 -0.208 0.037) 0.769 5.385 ( 0.740 -0.208 0.037) 0.769 5.570 ( -0.466 0.133 -1.004) 1.115 5.570 ( 0.466 0.133 -1.004) 1.115 5.618 ( -0.465 0.005 -0.708) 0.847 5.618 ( 0.465 0.005 -0.708) 0.847 5.755 ( -0.495 -0.052 -0.308) 0.585 5.755 ( 0.495 -0.052 -0.308) 0.585 5.890 ( -0.167 -0.142 4.482) 4.487 5.890 ( 0.167 -0.142 4.482) 4.487 6.070 ( -0.777 0.060 -3.530) 3.615 6.070 ( 0.777 0.060 -3.530) 3.615 6.249 ( -1.304 0.175 -4.854) 5.029 6.249 ( 1.304 0.175 -4.854) 5.029 6.692 ( -0.360 0.082 3.219) 3.240 6.692 ( 0.360 0.082 3.219) 3.240 6.737 ( -0.302 -0.079 2.751) 2.769 6.737 ( 0.302 -0.079 2.751) 2.769 7.003 ( -0.040 -0.004 0.324) 0.326 7.003 ( 0.040 -0.004 0.324) 0.326 7.068 ( -0.060 0.028 -0.431) 0.436 7.068 ( 0.060 0.028 -0.431) 0.436 7.256 ( -0.297 -0.041 -0.132) 0.327 7.256 ( 0.297 -0.041 -0.132) 0.327 7.346 ( -0.310 0.004 0.399) 0.506 7.346 ( 0.310 0.004 0.399) 0.506 7.439 ( -0.342 0.026 -0.303) 0.458 7.439 ( 0.342 0.026 -0.303) 0.458 7.498 ( -0.149 -0.173 -1.292) 1.312 7.498 ( 0.149 -0.173 -1.292) 1.312 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 0.000 0.000 -13.382) 13.382 0.476 ( 0.000 0.000 -9.277) 9.277 0.801 ( 0.000 0.000 17.149) 17.149 0.807 ( 0.000 0.000 18.277) 18.277 1.033 ( 0.000 0.000 12.538) 12.538 1.122 ( 0.000 0.000 3.188) 3.188 1.136 ( 0.000 0.000 1.821) 1.821 1.159 ( 0.000 0.000 1.424) 1.424 1.231 ( 0.000 0.000 1.171) 1.171 1.295 ( 0.000 0.000 5.279) 5.279 1.329 ( 0.000 0.000 -1.939) 1.939 1.332 ( 0.000 0.000 -2.696) 2.696 1.457 ( 0.000 0.000 4.680) 4.680 1.488 ( 0.000 0.000 2.896) 2.896 1.525 ( 0.000 0.000 -0.113) 0.113 1.538 ( 0.000 0.000 1.509) 1.509 1.539 ( 0.000 0.000 -1.473) 1.473 1.558 ( 0.000 0.000 -3.106) 3.106 1.611 ( 0.000 0.000 -4.446) 4.446 1.614 ( 0.000 0.000 8.819) 8.819 1.620 ( 0.000 0.000 -2.004) 2.004 1.633 ( 0.000 0.000 1.297) 1.297 1.695 ( 0.000 0.000 0.086) 0.086 1.699 ( 0.000 0.000 -2.109) 2.109 1.738 ( 0.000 0.000 -0.908) 0.908 1.757 ( 0.000 0.000 4.388) 4.388 1.782 ( 0.000 0.000 4.149) 4.149 1.794 ( 0.000 0.000 1.598) 1.598 1.838 ( 0.000 0.000 -4.045) 4.045 1.840 ( 0.000 0.000 0.181) 0.181 1.870 ( 0.000 0.000 12.407) 12.407 1.911 ( 0.000 0.000 4.137) 4.137 1.949 ( 0.000 0.000 1.777) 1.777 1.972 ( 0.000 0.000 0.529) 0.529 1.979 ( 0.000 0.000 4.655) 4.655 2.000 ( 0.000 0.000 0.197) 0.197 2.086 ( 0.000 0.000 -0.290) 0.290 2.160 ( 0.000 0.000 -4.975) 4.975 2.167 ( 0.000 0.000 -2.079) 2.079 2.176 ( 0.000 0.000 -5.810) 5.810 2.190 ( 0.000 0.000 -1.469) 1.469 2.207 ( 0.000 0.000 1.276) 1.276 2.234 ( 0.000 0.000 -4.036) 4.036 2.273 ( 0.000 0.000 -2.249) 2.249 2.283 ( 0.000 0.000 2.012) 2.012 2.308 ( 0.000 0.000 -1.791) 1.791 2.352 ( 0.000 0.000 -3.690) 3.690 2.378 ( 0.000 0.000 0.714) 0.714 2.384 ( 0.000 0.000 -1.041) 1.041 2.417 ( 0.000 0.000 1.746) 1.746 2.428 ( 0.000 0.000 -3.666) 3.666 2.433 ( 0.000 0.000 2.051) 2.051 2.493 ( 0.000 0.000 2.401) 2.401 2.509 ( 0.000 0.000 1.937) 1.937 2.569 ( 0.000 0.000 3.326) 3.326 2.583 ( 0.000 0.000 4.231) 4.231 2.619 ( 0.000 0.000 5.136) 5.136 2.628 ( 0.000 0.000 -0.923) 0.923 2.634 ( 0.000 0.000 1.018) 1.018 2.699 ( 0.000 0.000 -0.352) 0.352 2.735 ( 0.000 0.000 -1.994) 1.994 2.777 ( 0.000 0.000 2.768) 2.768 2.802 ( 0.000 0.000 -8.847) 8.847 2.831 ( 0.000 0.000 -0.221) 0.221 2.831 ( 0.000 0.000 0.596) 0.596 2.831 ( 0.000 0.000 6.639) 6.639 2.838 ( 0.000 0.000 0.214) 0.214 2.914 ( 0.000 0.000 -2.340) 2.340 2.988 ( 0.000 0.000 0.799) 0.799 2.998 ( 0.000 0.000 -1.310) 1.310 3.024 ( 0.000 0.000 -2.518) 2.518 3.028 ( 0.000 0.000 -2.124) 2.124 3.061 ( 0.000 0.000 3.650) 3.650 3.078 ( 0.000 0.000 -3.452) 3.452 3.103 ( 0.000 0.000 4.257) 4.257 3.106 ( 0.000 0.000 3.112) 3.112 3.124 ( 0.000 0.000 7.875) 7.875 3.136 ( 0.000 0.000 -1.515) 1.515 3.153 ( 0.000 0.000 1.335) 1.335 3.171 ( 0.000 0.000 -0.055) 0.055 3.203 ( 0.000 0.000 7.976) 7.976 3.209 ( 0.000 0.000 1.101) 1.101 3.210 ( 0.000 0.000 1.941) 1.941 3.244 ( 0.000 0.000 -4.692) 4.692 3.267 ( 0.000 0.000 4.140) 4.140 3.302 ( 0.000 0.000 -3.418) 3.418 3.311 ( 0.000 0.000 3.412) 3.412 3.315 ( 0.000 0.000 -1.889) 1.889 3.411 ( 0.000 0.000 10.153) 10.153 3.420 ( 0.000 0.000 0.975) 0.975 3.450 ( 0.000 0.000 0.084) 0.084 3.507 ( 0.000 0.000 -5.068) 5.068 3.512 ( 0.000 0.000 1.088) 1.088 3.530 ( 0.000 0.000 2.827) 2.827 3.555 ( 0.000 0.000 0.555) 0.555 3.593 ( 0.000 0.000 0.367) 0.367 3.619 ( 0.000 0.000 4.910) 4.910 3.665 ( 0.000 0.000 1.778) 1.778 3.668 ( 0.000 0.000 1.768) 1.768 3.673 ( 0.000 0.000 -2.189) 2.189 3.687 ( 0.000 0.000 -5.544) 5.544 3.742 ( 0.000 0.000 2.051) 2.051 3.752 ( 0.000 0.000 -3.785) 3.785 3.752 ( 0.000 0.000 -4.190) 4.190 3.755 ( 0.000 0.000 -4.355) 4.355 3.802 ( 0.000 0.000 -1.496) 1.496 3.843 ( 0.000 0.000 -3.067) 3.067 3.857 ( 0.000 0.000 2.646) 2.646 3.894 ( 0.000 0.000 -2.550) 2.550 3.922 ( 0.000 0.000 -4.530) 4.530 3.923 ( 0.000 0.000 3.744) 3.744 3.984 ( 0.000 0.000 -2.743) 2.743 4.009 ( 0.000 0.000 5.052) 5.052 4.022 ( 0.000 0.000 -3.914) 3.914 4.026 ( 0.000 0.000 -3.924) 3.924 4.055 ( 0.000 0.000 -0.265) 0.265 4.088 ( 0.000 0.000 1.337) 1.337 4.114 ( 0.000 0.000 -8.362) 8.362 4.119 ( 0.000 0.000 6.598) 6.598 4.174 ( 0.000 0.000 -3.434) 3.434 4.215 ( 0.000 0.000 -0.948) 0.948 4.233 ( 0.000 0.000 -5.748) 5.748 4.252 ( 0.000 0.000 0.682) 0.682 4.273 ( 0.000 0.000 0.152) 0.152 4.282 ( 0.000 0.000 3.563) 3.563 4.311 ( 0.000 0.000 -0.364) 0.364 4.312 ( 0.000 0.000 3.580) 3.580 4.336 ( 0.000 0.000 -0.176) 0.176 4.363 ( 0.000 0.000 -3.171) 3.171 4.408 ( 0.000 0.000 0.279) 0.279 4.470 ( 0.000 0.000 -2.345) 2.345 4.501 ( 0.000 0.000 0.965) 0.965 4.502 ( 0.000 0.000 4.277) 4.277 4.504 ( 0.000 0.000 -3.984) 3.984 4.532 ( 0.000 0.000 -2.467) 2.467 4.539 ( 0.000 0.000 0.984) 0.984 4.549 ( 0.000 0.000 -6.188) 6.188 4.561 ( 0.000 0.000 -2.798) 2.798 4.595 ( 0.000 0.000 -0.309) 0.309 4.631 ( 0.000 0.000 1.245) 1.245 4.664 ( 0.000 0.000 -1.511) 1.511 4.675 ( 0.000 0.000 -1.245) 1.245 4.781 ( 0.000 0.000 0.579) 0.579 4.840 ( 0.000 0.000 -0.993) 0.993 4.861 ( 0.000 0.000 -2.774) 2.774 4.867 ( 0.000 0.000 -0.922) 0.922 4.867 ( 0.000 0.000 5.434) 5.434 5.018 ( 0.000 0.000 -1.584) 1.584 5.317 ( 0.000 0.000 -0.879) 0.879 5.319 ( 0.000 0.000 -0.215) 0.215 5.435 ( 0.000 0.000 0.211) 0.211 5.457 ( 0.000 0.000 -1.460) 1.460 5.529 ( 0.000 0.000 -0.652) 0.652 5.544 ( 0.000 0.000 -0.965) 0.965 5.573 ( 0.000 0.000 -1.003) 1.003 5.611 ( 0.000 0.000 -1.063) 1.063 5.724 ( 0.000 0.000 1.457) 1.457 5.745 ( 0.000 0.000 0.300) 0.300 5.927 ( 0.000 0.000 -5.098) 5.098 5.956 ( 0.000 0.000 -2.139) 2.139 5.986 ( 0.000 0.000 3.231) 3.231 6.062 ( 0.000 0.000 -1.555) 1.555 6.207 ( 0.000 0.000 -6.328) 6.328 6.291 ( 0.000 0.000 1.361) 1.361 6.714 ( 0.000 0.000 0.944) 0.944 6.741 ( 0.000 0.000 -0.593) 0.593 6.785 ( 0.000 0.000 3.328) 3.328 6.966 ( 0.000 0.000 -0.014) 0.014 7.018 ( 0.000 0.000 0.692) 0.692 7.039 ( 0.000 0.000 0.863) 0.863 7.058 ( 0.000 0.000 -0.599) 0.599 7.062 ( 0.000 0.000 0.079) 0.079 7.232 ( 0.000 0.000 -0.196) 0.196 7.262 ( 0.000 0.000 -0.248) 0.248 7.338 ( 0.000 0.000 0.110) 0.110 7.369 ( 0.000 0.000 -0.227) 0.227 7.380 ( 0.000 0.000 0.585) 0.585 7.411 ( 0.000 0.000 -0.427) 0.427 7.444 ( 0.000 0.000 -0.607) 0.607 7.498 ( 0.000 0.000 -0.910) 0.910 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 6.619 0.000 -10.606) 12.503 0.563 ( 5.550 0.000 -8.563) 10.204 0.825 ( 4.592 0.000 14.335) 15.052 0.892 ( 7.677 0.000 13.261) 15.323 1.090 ( -3.073 0.000 2.379) 3.886 1.112 ( -1.037 0.000 2.854) 3.037 1.148 ( 6.786 0.000 4.697) 8.253 1.161 ( -0.814 0.000 2.433) 2.565 1.231 ( 0.005 0.000 0.262) 0.262 1.300 ( 0.434 0.000 -1.669) 1.725 1.322 ( -1.067 0.000 -1.720) 2.024 1.339 ( -4.668 0.000 -4.163) 6.255 1.376 ( -3.169 0.000 1.545) 3.526 1.443 ( 1.518 0.000 6.375) 6.553 1.460 ( -4.378 0.000 1.363) 4.585 1.489 ( -5.695 0.000 4.357) 7.171 1.521 ( 0.470 0.000 8.270) 8.284 1.542 ( -4.213 0.000 -0.144) 4.215 1.596 ( 0.956 0.000 3.285) 3.422 1.622 ( -1.528 0.000 -1.601) 2.213 1.622 ( -3.820 0.000 -0.204) 3.826 1.659 ( 3.024 0.000 4.109) 5.102 1.667 ( -1.525 0.000 1.258) 1.977 1.682 ( -0.578 0.000 -0.593) 0.828 1.713 ( -0.741 0.000 -2.629) 2.731 1.741 ( -0.832 0.000 1.275) 1.523 1.741 ( 0.689 0.000 2.173) 2.279 1.768 ( -1.173 0.000 1.915) 2.246 1.839 ( -0.424 0.000 11.234) 11.242 1.863 ( 1.298 0.000 -1.542) 2.015 1.892 ( 0.453 0.000 1.207) 1.290 1.917 ( -2.484 0.000 2.274) 3.368 1.969 ( -0.788 0.000 -6.764) 6.809 1.977 ( 5.207 0.000 2.167) 5.639 2.020 ( 2.569 0.000 -0.059) 2.570 2.041 ( 3.955 0.000 -1.559) 4.252 2.089 ( -1.928 0.000 -3.910) 4.360 2.133 ( 1.985 0.000 2.448) 3.152 2.142 ( -2.316 0.000 2.421) 3.350 2.166 ( 1.815 0.000 2.030) 2.723 2.187 ( 1.261 0.000 -1.493) 1.954 2.206 ( -4.358 0.000 -1.660) 4.663 2.234 ( -2.197 0.000 -6.044) 6.431 2.301 ( 4.231 0.000 -3.054) 5.218 2.302 ( 0.988 0.000 -3.044) 3.200 2.329 ( -2.606 0.000 -2.123) 3.361 2.340 ( 4.013 0.000 -3.757) 5.497 2.361 ( -4.758 0.000 -0.226) 4.763 2.367 ( -2.395 0.000 1.339) 2.744 2.422 ( 4.755 0.000 1.589) 5.013 2.456 ( 0.594 0.000 2.065) 2.148 2.457 ( 1.441 0.000 1.080) 1.801 2.487 ( 3.357 0.000 4.234) 5.404 2.521 ( -1.479 0.000 0.699) 1.636 2.560 ( -1.292 0.000 5.656) 5.802 2.569 ( -4.967 0.000 6.137) 7.895 2.589 ( 0.408 0.000 4.317) 4.337 2.658 ( 1.347 0.000 3.855) 4.084 2.671 ( 2.256 0.000 1.019) 2.475 2.701 ( -2.537 0.000 3.639) 4.436 2.756 ( 0.893 0.000 0.170) 0.909 2.781 ( 3.075 0.000 -1.966) 3.650 2.786 ( -1.803 0.000 6.528) 6.773 2.835 ( 1.079 0.000 -0.042) 1.080 2.840 ( -0.258 0.000 0.165) 0.306 2.867 ( 2.118 0.000 -3.485) 4.078 2.883 ( -1.478 0.000 -2.906) 3.260 2.892 ( 3.157 0.000 -0.871) 3.275 2.924 ( -1.044 0.000 -1.553) 1.871 2.957 ( 1.621 0.000 -3.419) 3.784 3.005 ( -0.473 0.000 1.634) 1.701 3.009 ( -2.975 0.000 0.284) 2.989 3.026 ( -2.708 0.000 -0.253) 2.719 3.033 ( -5.719 0.000 4.115) 7.046 3.070 ( -0.773 0.000 -1.899) 2.050 3.070 ( -2.908 0.000 -0.916) 3.049 3.092 ( -2.780 0.000 2.708) 3.881 3.153 ( -1.219 0.000 -0.788) 1.451 3.157 ( 2.524 0.000 7.822) 8.219 3.179 ( -1.193 0.000 2.802) 3.045 3.210 ( -0.383 0.000 -2.720) 2.747 3.234 ( 0.503 0.000 -1.889) 1.955 3.237 ( 2.889 0.000 -5.462) 6.179 3.243 ( 0.537 0.000 2.070) 2.138 3.300 ( 0.348 0.000 1.730) 1.765 3.309 ( -0.437 0.000 -0.926) 1.024 3.335 ( 3.637 0.000 5.400) 6.511 3.355 ( 5.120 0.000 -1.403) 5.309 3.381 ( -2.686 0.000 2.825) 3.898 3.419 ( -2.133 0.000 2.868) 3.574 3.459 ( -0.282 0.000 2.105) 2.124 3.478 ( -3.298 0.000 3.842) 5.063 3.500 ( 1.736 0.000 1.013) 2.010 3.516 ( -2.324 0.000 1.273) 2.650 3.542 ( -1.702 0.000 -1.191) 2.077 3.585 ( 2.212 0.000 1.879) 2.902 3.585 ( -0.128 0.000 -0.579) 0.593 3.623 ( -2.141 0.000 0.207) 2.151 3.645 ( 0.783 0.000 -2.917) 3.021 3.687 ( -1.109 0.000 2.242) 2.502 3.693 ( -1.665 0.000 -0.644) 1.785 3.751 ( -1.064 0.000 -0.326) 1.113 3.753 ( -0.464 0.000 -4.100) 4.126 3.765 ( 2.709 0.000 -4.067) 4.886 3.824 ( 3.985 0.000 -1.374) 4.216 3.831 ( -0.369 0.000 -1.087) 1.148 3.832 ( 0.396 0.000 -5.221) 5.236 3.883 ( 1.262 0.000 1.194) 1.737 3.918 ( 2.500 0.000 1.049) 2.711 3.935 ( 2.190 0.000 1.508) 2.659 3.952 ( 0.395 0.000 -4.000) 4.020 3.965 ( 1.657 0.000 -1.601) 2.304 4.007 ( 0.337 0.000 -1.086) 1.137 4.031 ( -0.355 0.000 1.200) 1.251 4.083 ( 2.639 0.000 -4.978) 5.635 4.089 ( 3.878 0.000 1.078) 4.025 4.100 ( -0.026 0.000 -3.535) 3.535 4.108 ( -0.608 0.000 0.661) 0.898 4.129 ( 1.568 0.000 -2.622) 3.055 4.192 ( 0.937 0.000 1.099) 1.444 4.200 ( -1.139 0.000 -2.646) 2.880 4.218 ( -1.131 0.000 -3.834) 3.997 4.228 ( -2.092 0.000 0.911) 2.282 4.276 ( -1.106 0.000 -0.451) 1.195 4.282 ( 1.669 0.000 0.270) 1.691 4.314 ( 0.663 0.000 1.073) 1.261 4.326 ( 0.824 0.000 2.260) 2.406 4.341 ( 0.437 0.000 -0.559) 0.710 4.371 ( 0.287 0.000 -1.821) 1.844 4.394 ( -1.278 0.000 -0.884) 1.554 4.435 ( -3.577 0.000 -0.094) 3.578 4.471 ( -1.996 0.000 -2.988) 3.593 4.495 ( -0.282 0.000 -0.311) 0.419 4.509 ( 0.089 0.000 -2.201) 2.202 4.518 ( -0.910 0.000 0.670) 1.130 4.523 ( -1.156 0.000 -2.428) 2.689 4.552 ( 3.513 0.000 1.627) 3.871 4.607 ( 1.105 0.000 0.019) 1.105 4.608 ( 1.832 0.000 -1.767) 2.545 4.630 ( 0.473 0.000 -0.176) 0.504 4.672 ( -0.020 0.000 -1.897) 1.897 4.680 ( 0.506 0.000 -2.266) 2.322 4.781 ( -4.557 0.000 2.525) 5.210 4.807 ( -3.707 0.000 -0.496) 3.740 4.814 ( 2.297 0.000 -0.209) 2.306 4.880 ( 1.714 0.000 -1.653) 2.381 4.894 ( -1.008 0.000 -0.004) 1.008 4.963 ( -2.970 0.000 1.194) 3.201 5.320 ( 0.239 0.000 -0.512) 0.565 5.322 ( 0.173 0.000 -0.163) 0.238 5.403 ( -1.990 0.000 0.495) 2.050 5.426 ( -2.356 0.000 -0.771) 2.479 5.534 ( 0.364 0.000 -0.812) 0.890 5.549 ( 0.006 0.000 -1.522) 1.522 5.583 ( 1.033 0.000 -0.604) 1.196 5.611 ( -0.016 0.000 -0.802) 0.802 5.741 ( 1.243 0.000 1.154) 1.696 5.757 ( 0.691 0.000 0.326) 0.764 5.940 ( 0.802 0.000 -2.111) 2.258 5.971 ( 1.557 0.000 -3.380) 3.721 5.977 ( -0.772 0.000 2.837) 2.940 6.045 ( -1.385 0.000 -1.689) 2.184 6.185 ( -1.706 0.000 -5.399) 5.662 6.222 ( -4.646 0.000 1.377) 4.846 6.717 ( 0.462 0.000 0.945) 1.052 6.755 ( 1.240 0.000 0.456) 1.321 6.766 ( -1.498 0.000 2.574) 2.978 6.898 ( -5.713 0.000 3.429) 6.663 7.014 ( -0.609 0.000 0.820) 1.022 7.016 ( -0.195 0.000 0.608) 0.638 7.055 ( 0.091 0.000 -0.519) 0.527 7.058 ( -0.005 0.000 -0.577) 0.577 7.239 ( 0.623 0.000 -0.187) 0.651 7.261 ( -0.183 0.000 -0.224) 0.289 7.345 ( 0.533 0.000 0.419) 0.678 7.373 ( -0.604 0.000 0.655) 0.891 7.395 ( 2.131 0.000 -0.469) 2.182 7.422 ( 0.826 0.000 -0.463) 0.947 7.468 ( 0.780 0.000 -1.499) 1.690 7.490 ( -0.810 0.000 -1.044) 1.321 ======================= Grid point 32 (15/24) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -0.125 0.000 -8.938) 8.939 0.626 ( 0.125 0.000 -8.938) 8.939 0.981 ( -6.839 0.000 6.190) 9.224 0.981 ( 6.839 0.000 6.190) 9.224 1.060 ( -4.794 0.000 5.180) 7.058 1.060 ( 4.794 0.000 5.180) 7.058 1.159 ( -2.346 0.000 3.912) 4.561 1.159 ( 2.346 0.000 3.912) 4.561 1.259 ( -4.178 0.000 -1.453) 4.424 1.259 ( 4.178 0.000 -1.453) 4.424 1.329 ( -1.753 0.000 0.796) 1.925 1.329 ( 1.753 0.000 0.796) 1.925 1.364 ( -4.241 0.000 -0.459) 4.266 1.364 ( 4.241 0.000 -0.459) 4.266 1.437 ( -1.094 0.000 4.595) 4.724 1.437 ( 1.094 0.000 4.595) 4.724 1.481 ( -2.967 0.000 1.443) 3.300 1.481 ( 2.967 0.000 1.443) 3.300 1.554 ( -2.708 0.000 2.744) 3.855 1.554 ( 2.708 0.000 2.744) 3.855 1.673 ( -1.613 0.000 0.500) 1.689 1.673 ( 1.613 0.000 0.500) 1.689 1.691 ( -2.114 0.000 -5.849) 6.220 1.691 ( 2.114 0.000 -5.849) 6.220 1.728 ( -1.057 0.000 4.827) 4.941 1.728 ( 1.057 0.000 4.827) 4.941 1.760 ( -2.620 0.000 3.209) 4.143 1.760 ( 2.620 0.000 3.209) 4.143 1.866 ( -1.106 0.000 1.998) 2.284 1.866 ( 1.106 0.000 1.998) 2.284 1.885 ( -0.093 0.000 1.389) 1.392 1.885 ( 0.093 0.000 1.389) 1.392 2.014 ( -4.594 0.000 -4.466) 6.408 2.014 ( 4.594 0.000 -4.466) 6.408 2.036 ( -1.057 0.000 2.204) 2.445 2.036 ( 1.057 0.000 2.204) 2.445 2.107 ( -0.339 0.000 2.021) 2.049 2.107 ( 0.339 0.000 2.021) 2.049 2.150 ( -4.704 0.000 -3.823) 6.061 2.150 ( 4.704 0.000 -3.823) 6.061 2.227 ( -5.960 0.000 0.136) 5.961 2.227 ( 5.960 0.000 0.136) 5.961 2.254 ( -2.175 0.000 -3.069) 3.762 2.254 ( 2.175 0.000 -3.069) 3.762 2.290 ( -4.497 0.000 5.167) 6.850 2.290 ( 4.497 0.000 5.167) 6.850 2.347 ( -2.615 0.000 -1.618) 3.075 2.347 ( 2.615 0.000 -1.618) 3.075 2.418 ( -4.630 0.000 1.162) 4.774 2.418 ( 4.630 0.000 1.162) 4.774 2.460 ( -2.847 0.000 0.681) 2.927 2.460 ( 2.847 0.000 0.681) 2.927 2.473 ( -2.044 0.000 3.619) 4.156 2.473 ( 2.044 0.000 3.619) 4.156 2.567 ( -1.459 0.000 5.015) 5.223 2.567 ( 1.459 0.000 5.015) 5.223 2.622 ( -6.722 0.000 4.059) 7.852 2.622 ( 6.722 0.000 4.059) 7.852 2.689 ( -0.719 0.000 3.553) 3.625 2.689 ( 0.719 0.000 3.553) 3.625 2.769 ( -0.478 0.000 6.030) 6.049 2.769 ( 0.478 0.000 6.030) 6.049 2.830 ( -1.617 0.000 -2.338) 2.843 2.830 ( 1.617 0.000 -2.338) 2.843 2.874 ( -2.029 0.000 -0.027) 2.029 2.874 ( 2.029 0.000 -0.027) 2.029 2.916 ( -1.937 0.000 -6.592) 6.871 2.916 ( 1.937 0.000 -6.592) 6.871 2.943 ( -1.021 0.000 -0.024) 1.021 2.943 ( 1.021 0.000 -0.024) 1.021 2.959 ( -1.504 0.000 0.781) 1.695 2.959 ( 1.504 0.000 0.781) 1.695 2.986 ( -3.725 0.000 -0.859) 3.823 2.986 ( 3.725 0.000 -0.859) 3.823 3.071 ( -2.940 0.000 -0.220) 2.948 3.071 ( 2.940 0.000 -0.220) 2.948 3.087 ( -2.814 0.000 0.203) 2.822 3.087 ( 2.814 0.000 0.203) 2.822 3.178 ( -1.277 0.000 -1.026) 1.638 3.178 ( 1.277 0.000 -1.026) 1.638 3.204 ( -1.168 0.000 5.258) 5.386 3.204 ( 1.168 0.000 5.258) 5.386 3.273 ( -0.157 0.000 -0.744) 0.760 3.273 ( 0.157 0.000 -0.744) 0.760 3.295 ( -2.171 0.000 -4.634) 5.117 3.295 ( 2.171 0.000 -4.634) 5.117 3.361 ( -4.441 0.000 3.251) 5.504 3.361 ( 4.441 0.000 3.251) 5.504 3.415 ( -2.766 0.000 0.829) 2.887 3.415 ( 2.766 0.000 0.829) 2.887 3.458 ( -2.097 0.000 3.669) 4.226 3.458 ( 2.097 0.000 3.669) 4.226 3.494 ( -2.660 0.000 0.037) 2.661 3.494 ( 2.660 0.000 0.037) 2.661 3.529 ( -0.061 0.000 2.555) 2.556 3.529 ( 0.061 0.000 2.555) 2.556 3.634 ( -0.793 0.000 2.179) 2.319 3.634 ( 0.793 0.000 2.179) 2.319 3.672 ( -1.751 0.000 -0.997) 2.015 3.672 ( 1.751 0.000 -0.997) 2.015 3.697 ( -3.598 0.000 -0.800) 3.686 3.697 ( 3.598 0.000 -0.800) 3.686 3.755 ( -1.557 0.000 -6.165) 6.358 3.755 ( 1.557 0.000 -6.165) 6.358 3.828 ( -0.826 0.000 -1.279) 1.522 3.828 ( 0.826 0.000 -1.279) 1.522 3.886 ( -1.378 0.000 -2.638) 2.976 3.886 ( 1.378 0.000 -2.638) 2.976 3.957 ( -1.124 0.000 1.257) 1.686 3.957 ( 1.124 0.000 1.257) 1.686 3.995 ( -1.029 0.000 -0.093) 1.033 3.995 ( 1.029 0.000 -0.093) 1.033 4.011 ( -1.544 0.000 0.789) 1.734 4.011 ( 1.544 0.000 0.789) 1.734 4.090 ( -0.027 0.000 -4.722) 4.722 4.090 ( 0.027 0.000 -4.722) 4.722 4.134 ( -0.546 0.000 -1.861) 1.939 4.134 ( 0.546 0.000 -1.861) 1.939 4.176 ( -0.741 0.000 -2.541) 2.647 4.176 ( 0.741 0.000 -2.541) 2.647 4.203 ( -3.069 0.000 2.196) 3.773 4.203 ( 3.069 0.000 2.196) 3.773 4.220 ( -1.976 0.000 -2.966) 3.563 4.220 ( 1.976 0.000 -2.966) 3.563 4.298 ( -0.150 0.000 0.842) 0.855 4.298 ( 0.150 0.000 0.842) 0.855 4.352 ( -0.106 0.000 -0.142) 0.177 4.352 ( 0.106 0.000 -0.142) 0.177 4.375 ( -0.215 0.000 -0.904) 0.930 4.375 ( 0.215 0.000 -0.904) 0.930 4.424 ( -1.869 0.000 -1.438) 2.358 4.424 ( 1.869 0.000 -1.438) 2.358 4.493 ( -0.632 0.000 -1.724) 1.836 4.493 ( 0.632 0.000 -1.724) 1.836 4.513 ( -0.170 0.000 0.469) 0.499 4.513 ( 0.170 0.000 0.469) 0.499 4.619 ( -0.691 0.000 -1.921) 2.041 4.619 ( 0.691 0.000 -1.921) 2.041 4.648 ( -0.751 0.000 0.073) 0.754 4.648 ( 0.751 0.000 0.073) 0.754 4.686 ( -3.807 0.000 0.757) 3.882 4.686 ( 3.807 0.000 0.757) 3.882 4.706 ( -3.348 0.000 0.181) 3.353 4.706 ( 3.348 0.000 0.181) 3.353 4.856 ( -1.798 0.000 -1.236) 2.182 4.856 ( 1.798 0.000 -1.236) 2.182 4.922 ( -1.898 0.000 0.632) 2.000 4.922 ( 1.898 0.000 0.632) 2.000 5.323 ( -0.023 0.000 0.053) 0.058 5.323 ( 0.023 0.000 0.053) 0.058 5.388 ( -0.764 0.000 0.034) 0.764 5.388 ( 0.764 0.000 0.034) 0.764 5.543 ( -0.448 0.000 -1.277) 1.354 5.543 ( 0.448 0.000 -1.277) 1.354 5.605 ( -0.728 0.000 -0.555) 0.916 5.605 ( 0.728 0.000 -0.555) 0.916 5.761 ( -0.426 0.000 0.649) 0.777 5.761 ( 0.426 0.000 0.649) 0.777 5.958 ( -0.963 0.000 1.337) 1.647 5.958 ( 0.963 0.000 1.337) 1.647 6.011 ( -1.872 0.000 -2.682) 3.271 6.011 ( 1.872 0.000 -2.682) 3.271 6.163 ( -0.465 0.000 -2.327) 2.373 6.163 ( 0.465 0.000 -2.327) 2.373 6.736 ( -1.246 0.000 1.552) 1.990 6.736 ( 1.246 0.000 1.552) 1.990 6.799 ( -3.274 0.000 2.527) 4.136 6.799 ( 3.274 0.000 2.527) 4.136 7.012 ( -0.132 0.000 0.485) 0.503 7.012 ( 0.132 0.000 0.485) 0.503 7.057 ( -0.087 0.000 -0.540) 0.547 7.057 ( 0.087 0.000 -0.540) 0.547 7.253 ( -0.574 0.000 -0.188) 0.604 7.253 ( 0.574 0.000 -0.188) 0.604 7.358 ( -0.706 0.000 0.684) 0.984 7.358 ( 0.706 0.000 0.684) 0.984 7.432 ( -0.594 0.000 -0.318) 0.674 7.432 ( 0.594 0.000 -0.318) 0.674 7.471 ( -0.392 0.000 -1.486) 1.537 7.471 ( 0.392 0.000 -1.486) 1.537 ======================= Grid point 35 (16/24) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 7.093 -7.474) 10.304 0.602 ( 0.000 7.574 -9.581) 12.213 0.852 ( 0.000 4.477 15.922) 16.539 0.883 ( 0.000 5.589 14.089) 15.157 1.019 ( 0.000 -6.563 9.489) 11.537 1.025 ( 0.000 -1.683 7.763) 7.943 1.141 ( 0.000 0.799 2.210) 2.350 1.143 ( 0.000 -0.366 2.723) 2.747 1.216 ( 0.000 -3.457 3.273) 4.761 1.243 ( 0.000 -2.585 -0.027) 2.585 1.330 ( 0.000 -1.655 -2.746) 3.206 1.346 ( 0.000 -3.569 3.539) 5.026 1.381 ( 0.000 -0.281 -1.048) 1.085 1.424 ( 0.000 0.001 -2.625) 2.625 1.432 ( 0.000 -3.360 3.125) 4.589 1.500 ( 0.000 -0.753 -3.338) 3.422 1.562 ( 0.000 -2.190 1.180) 2.487 1.573 ( 0.000 -1.519 -3.636) 3.940 1.583 ( 0.000 1.639 -3.979) 4.303 1.611 ( 0.000 -0.151 -0.593) 0.612 1.684 ( 0.000 5.382 6.428) 8.383 1.703 ( 0.000 2.753 -1.742) 3.258 1.738 ( 0.000 0.988 1.952) 2.188 1.740 ( 0.000 0.711 2.694) 2.787 1.750 ( 0.000 -0.162 4.862) 4.865 1.777 ( 0.000 3.479 3.923) 5.243 1.821 ( 0.000 1.227 0.649) 1.388 1.828 ( 0.000 1.151 5.572) 5.690 1.833 ( 0.000 1.015 2.966) 3.135 1.841 ( 0.000 -0.931 0.909) 1.301 1.877 ( 0.000 1.125 6.344) 6.443 1.882 ( 0.000 -0.928 -0.459) 1.035 1.995 ( 0.000 1.235 4.100) 4.282 2.004 ( 0.000 2.760 0.996) 2.934 2.026 ( 0.000 0.270 -0.199) 0.336 2.033 ( 0.000 2.406 -1.844) 3.031 2.074 ( 0.000 1.860 5.047) 5.379 2.106 ( 0.000 -4.249 -2.422) 4.891 2.125 ( 0.000 0.241 -2.065) 2.079 2.147 ( 0.000 -2.000 -1.679) 2.612 2.173 ( 0.000 -2.762 -3.000) 4.077 2.188 ( 0.000 -0.482 2.267) 2.318 2.241 ( 0.000 -2.304 -0.547) 2.368 2.255 ( 0.000 -3.609 -1.379) 3.863 2.292 ( 0.000 2.258 2.062) 3.058 2.303 ( 0.000 3.696 -2.006) 4.205 2.330 ( 0.000 -0.280 -0.456) 0.535 2.341 ( 0.000 -5.465 1.897) 5.785 2.381 ( 0.000 1.241 -0.764) 1.457 2.399 ( 0.000 -1.406 -2.640) 2.991 2.417 ( 0.000 -2.008 1.539) 2.530 2.459 ( 0.000 4.871 -0.651) 4.914 2.494 ( 0.000 -2.393 2.342) 3.349 2.503 ( 0.000 1.845 -0.713) 1.977 2.542 ( 0.000 -3.802 0.219) 3.808 2.579 ( 0.000 0.101 0.794) 0.800 2.599 ( 0.000 -1.201 0.991) 1.557 2.610 ( 0.000 -8.231 -7.725) 11.288 2.663 ( 0.000 3.831 0.763) 3.906 2.671 ( 0.000 1.881 -1.681) 2.522 2.718 ( 0.000 2.504 -1.633) 2.990 2.752 ( 0.000 -2.250 0.158) 2.256 2.819 ( 0.000 -0.391 2.786) 2.814 2.828 ( 0.000 0.043 1.080) 1.081 2.861 ( 0.000 6.172 2.237) 6.565 2.885 ( 0.000 4.008 -2.574) 4.763 2.908 ( 0.000 -0.688 -1.996) 2.111 2.920 ( 0.000 3.783 3.821) 5.377 2.939 ( 0.000 0.359 0.699) 0.786 2.967 ( 0.000 -2.734 2.332) 3.593 2.974 ( 0.000 -5.847 3.549) 6.840 3.025 ( 0.000 -6.203 0.065) 6.203 3.043 ( 0.000 -1.471 1.777) 2.307 3.052 ( 0.000 -1.391 1.659) 2.165 3.086 ( 0.000 0.165 1.540) 1.549 3.103 ( 0.000 0.659 1.774) 1.893 3.121 ( 0.000 -0.742 2.811) 2.907 3.127 ( 0.000 0.924 0.294) 0.969 3.161 ( 0.000 0.479 -1.812) 1.875 3.172 ( 0.000 2.217 2.266) 3.170 3.183 ( 0.000 -2.233 2.357) 3.247 3.198 ( 0.000 -4.558 3.887) 5.991 3.248 ( 0.000 5.066 -2.742) 5.761 3.262 ( 0.000 2.039 0.621) 2.131 3.307 ( 0.000 1.636 0.392) 1.682 3.333 ( 0.000 3.756 0.494) 3.789 3.356 ( 0.000 -2.616 4.112) 4.874 3.381 ( 0.000 3.270 5.446) 6.352 3.419 ( 0.000 6.643 -2.783) 7.202 3.443 ( 0.000 1.218 -1.983) 2.327 3.485 ( 0.000 3.856 -0.742) 3.927 3.488 ( 0.000 0.728 0.624) 0.959 3.509 ( 0.000 -0.463 5.302) 5.322 3.561 ( 0.000 -4.784 -4.251) 6.400 3.586 ( 0.000 -4.806 -1.435) 5.016 3.592 ( 0.000 -2.298 1.723) 2.873 3.617 ( 0.000 4.891 -4.965) 6.970 3.629 ( 0.000 4.104 -0.793) 4.180 3.636 ( 0.000 -1.857 -0.216) 1.870 3.687 ( 0.000 -0.215 1.328) 1.346 3.721 ( 0.000 -2.246 -4.143) 4.712 3.733 ( 0.000 3.669 1.479) 3.956 3.747 ( 0.000 -0.907 -0.341) 0.969 3.765 ( 0.000 0.811 -4.536) 4.608 3.782 ( 0.000 -0.756 -0.438) 0.874 3.782 ( 0.000 -1.272 -3.252) 3.492 3.810 ( 0.000 -1.468 -0.373) 1.515 3.814 ( 0.000 -1.475 3.497) 3.795 3.832 ( 0.000 -0.001 1.105) 1.105 3.906 ( 0.000 0.096 0.771) 0.777 3.912 ( 0.000 -4.184 -1.215) 4.357 3.950 ( 0.000 -2.704 -0.478) 2.746 3.994 ( 0.000 2.555 -1.049) 2.762 4.015 ( 0.000 0.446 3.073) 3.105 4.043 ( 0.000 -2.830 -4.137) 5.012 4.053 ( 0.000 -1.958 -0.362) 1.992 4.089 ( 0.000 0.004 1.640) 1.640 4.116 ( 0.000 -2.826 4.266) 5.117 4.172 ( 0.000 6.093 -6.221) 8.708 4.211 ( 0.000 4.916 -4.655) 6.770 4.221 ( 0.000 1.830 -2.250) 2.901 4.230 ( 0.000 -0.103 -2.070) 2.072 4.258 ( 0.000 1.161 1.757) 2.105 4.271 ( 0.000 -1.806 1.641) 2.440 4.279 ( 0.000 0.113 0.202) 0.231 4.312 ( 0.000 -2.703 -2.507) 3.687 4.320 ( 0.000 2.256 -2.911) 3.683 4.348 ( 0.000 -1.488 -2.571) 2.970 4.380 ( 0.000 -1.481 0.019) 1.481 4.395 ( 0.000 4.788 -1.059) 4.904 4.420 ( 0.000 -4.008 -2.243) 4.593 4.477 ( 0.000 -0.413 -1.658) 1.709 4.488 ( 0.000 -0.660 1.727) 1.849 4.488 ( 0.000 -1.042 -1.918) 2.183 4.534 ( 0.000 0.329 -2.984) 3.002 4.553 ( 0.000 -1.959 -2.733) 3.363 4.600 ( 0.000 1.215 -0.152) 1.224 4.600 ( 0.000 2.946 0.545) 2.996 4.622 ( 0.000 -0.374 0.804) 0.887 4.641 ( 0.000 6.249 0.555) 6.274 4.648 ( 0.000 -1.462 -1.068) 1.811 4.745 ( 0.000 5.258 0.544) 5.286 4.754 ( 0.000 -3.344 0.945) 3.475 4.820 ( 0.000 -2.155 1.341) 2.539 4.852 ( 0.000 1.400 -0.477) 1.479 4.874 ( 0.000 0.721 -1.206) 1.405 4.880 ( 0.000 -0.119 0.078) 0.143 4.943 ( 0.000 -5.845 -0.224) 5.849 5.316 ( 0.000 -0.063 -0.650) 0.653 5.317 ( 0.000 -0.128 -0.311) 0.336 5.445 ( 0.000 0.690 -0.532) 0.871 5.455 ( 0.000 -0.224 -1.235) 1.255 5.536 ( 0.000 0.474 -0.986) 1.094 5.543 ( 0.000 -0.144 -1.100) 1.109 5.583 ( 0.000 0.867 -0.768) 1.159 5.602 ( 0.000 -0.770 -0.814) 1.120 5.731 ( 0.000 0.537 1.120) 1.242 5.742 ( 0.000 -0.387 0.509) 0.639 5.924 ( 0.000 -0.124 -3.856) 3.858 5.933 ( 0.000 -1.058 -1.809) 2.096 6.019 ( 0.000 1.950 1.845) 2.685 6.052 ( 0.000 -1.036 -0.106) 1.041 6.213 ( 0.000 0.806 -4.942) 5.007 6.250 ( 0.000 -2.717 -0.701) 2.806 6.725 ( 0.000 0.724 0.228) 0.759 6.737 ( 0.000 -0.356 -0.433) 0.560 6.828 ( 0.000 3.777 3.493) 5.145 6.923 ( 0.000 -4.298 2.269) 4.860 7.016 ( 0.000 -0.107 0.688) 0.696 7.021 ( 0.000 -0.808 1.111) 1.374 7.055 ( 0.000 -0.040 -0.531) 0.532 7.057 ( 0.000 -0.106 -0.605) 0.615 7.237 ( 0.000 0.505 -0.177) 0.535 7.251 ( 0.000 -0.785 -0.193) 0.809 7.351 ( 0.000 1.044 0.209) 1.065 7.370 ( 0.000 -0.412 0.333) 0.530 7.377 ( 0.000 0.221 -0.168) 0.278 7.393 ( 0.000 -1.088 -0.359) 1.146 7.466 ( 0.000 1.416 -0.759) 1.607 7.491 ( 0.000 -0.780 -0.931) 1.215 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 4.031 5.445 -7.406) 10.037 0.660 ( 3.971 5.332 -7.997) 10.399 0.896 ( 4.378 6.068 10.613) 12.986 0.956 ( 6.119 6.131 12.071) 14.858 1.023 ( 0.874 -4.426 5.686) 7.258 1.120 ( 3.283 -2.340 4.182) 5.809 1.126 ( -0.211 -3.744 3.064) 4.843 1.134 ( 0.947 -3.081 4.378) 5.436 1.196 ( 0.155 0.478 3.286) 3.324 1.246 ( -0.992 -3.184 0.847) 3.441 1.314 ( -0.543 -0.625 -1.785) 1.968 1.324 ( -3.092 -0.265 2.440) 3.948 1.351 ( -1.634 0.256 -1.818) 2.458 1.397 ( 0.600 -4.070 2.312) 4.719 1.424 ( -1.993 -1.012 -0.132) 2.239 1.488 ( -6.152 -2.792 0.913) 6.817 1.518 ( -2.531 -0.030 -2.118) 3.300 1.543 ( -2.583 2.211 0.289) 3.412 1.559 ( -3.393 -1.870 0.916) 3.981 1.590 ( -0.352 -1.082 -1.440) 1.835 1.655 ( -4.151 0.394 1.316) 4.372 1.669 ( -0.684 3.793 4.656) 6.044 1.679 ( -3.178 -0.998 4.315) 5.451 1.714 ( -0.132 0.668 -1.995) 2.108 1.730 ( -1.170 -0.941 1.979) 2.484 1.749 ( -2.416 0.267 -1.222) 2.721 1.783 ( 2.118 5.514 4.098) 7.189 1.845 ( 1.071 4.955 0.926) 5.154 1.869 ( 3.038 -2.805 3.625) 5.499 1.896 ( 2.112 2.805 5.680) 6.677 1.900 ( 1.732 2.768 -0.135) 3.268 1.925 ( -0.482 -0.013 -0.905) 1.025 1.962 ( -3.258 0.082 -2.306) 3.992 1.993 ( 0.926 -0.820 -0.243) 1.261 2.046 ( 3.836 2.296 0.880) 4.556 2.055 ( 1.931 2.455 1.123) 3.320 2.086 ( 0.704 -1.161 -1.660) 2.145 2.113 ( 0.369 -0.070 0.334) 0.503 2.134 ( 0.821 -0.417 0.704) 1.160 2.148 ( 1.656 -3.309 -1.403) 3.957 2.194 ( 0.338 -1.288 -2.064) 2.457 2.203 ( 0.391 2.431 2.310) 3.376 2.250 ( -0.654 -3.302 2.309) 4.082 2.256 ( -0.745 -0.709 1.933) 2.189 2.273 ( -1.030 2.162 -1.232) 2.693 2.335 ( -0.905 2.370 -0.606) 2.608 2.358 ( 1.890 -2.481 0.231) 3.127 2.373 ( 2.707 -1.021 0.967) 3.051 2.381 ( 0.757 0.377 -2.176) 2.335 2.395 ( 0.707 -0.652 0.071) 0.965 2.409 ( 2.989 -2.693 2.188) 4.580 2.439 ( -1.451 1.664 0.493) 2.262 2.471 ( -1.078 -3.139 -0.801) 3.414 2.511 ( -0.210 0.282 1.296) 1.343 2.526 ( -0.525 -0.870 -0.688) 1.227 2.555 ( -1.584 -3.542 3.776) 5.414 2.618 ( 0.890 0.978 0.645) 1.471 2.631 ( 1.409 -2.499 0.486) 2.910 2.677 ( 0.392 1.296 0.280) 1.383 2.719 ( -1.045 2.264 -0.006) 2.494 2.729 ( 1.791 0.360 2.159) 2.828 2.756 ( 1.665 -0.668 3.339) 3.791 2.810 ( -1.125 -0.893 1.696) 2.222 2.819 ( -1.353 -0.724 -0.191) 1.547 2.837 ( -2.475 0.491 2.399) 3.482 2.871 ( -3.756 4.070 2.821) 6.216 2.895 ( -1.678 -0.603 3.148) 3.618 2.921 ( -0.135 -1.209 -1.202) 1.710 2.924 ( -1.300 0.688 -1.193) 1.894 2.950 ( 0.806 -1.279 -1.525) 2.147 2.974 ( -0.224 -3.479 4.404) 5.617 2.989 ( -2.101 -1.872 2.006) 3.456 3.024 ( -2.300 1.525 2.828) 3.952 3.039 ( 0.263 -0.026 -0.802) 0.845 3.043 ( -3.063 -1.396 1.989) 3.909 3.061 ( -1.210 -2.827 0.333) 3.093 3.076 ( -0.389 1.491 -2.502) 2.939 3.130 ( 2.583 -1.209 -0.279) 2.865 3.158 ( 0.004 -2.647 0.574) 2.709 3.170 ( -1.513 2.659 0.985) 3.214 3.215 ( -3.251 2.316 0.417) 4.014 3.223 ( 1.751 1.050 -0.830) 2.204 3.233 ( 3.925 2.483 0.784) 4.710 3.299 ( 0.563 -2.056 1.834) 2.813 3.321 ( 5.033 -1.187 -0.581) 5.204 3.361 ( 1.212 -0.017 2.618) 2.885 3.375 ( -1.339 4.018 -1.535) 4.505 3.403 ( -0.413 3.443 -1.711) 3.867 3.428 ( -2.281 0.603 -1.867) 3.009 3.429 ( 3.348 4.315 3.247) 6.353 3.459 ( -2.841 2.120 -1.624) 3.899 3.489 ( 1.325 2.540 1.751) 3.357 3.516 ( 0.818 2.257 -0.693) 2.498 3.547 ( 0.392 -3.198 -1.747) 3.665 3.571 ( -1.959 -3.569 0.039) 4.071 3.587 ( -0.580 1.912 -1.318) 2.394 3.596 ( 0.166 1.273 0.709) 1.467 3.642 ( -2.330 2.482 -1.650) 3.783 3.656 ( -0.405 3.358 0.345) 3.400 3.667 ( -0.206 -2.599 -2.339) 3.502 3.695 ( -0.594 -0.670 -3.305) 3.424 3.729 ( -0.437 0.327 2.252) 2.318 3.740 ( -1.208 -3.783 -2.285) 4.582 3.753 ( -0.202 1.967 -0.224) 1.990 3.756 ( 0.627 -0.502 2.878) 2.988 3.805 ( 2.559 -2.432 -0.350) 3.547 3.823 ( -2.045 -2.220 1.010) 3.183 3.868 ( 3.340 -2.369 -1.473) 4.351 3.874 ( 2.389 -0.649 -2.517) 3.531 3.903 ( 0.356 -1.091 -0.082) 1.150 3.915 ( 0.332 -2.253 0.256) 2.292 3.945 ( 0.001 -4.909 -1.079) 5.026 4.002 ( 0.885 2.965 0.421) 3.123 4.034 ( -0.327 -0.657 -2.645) 2.745 4.049 ( 1.739 -1.982 -0.307) 2.654 4.068 ( 1.432 -2.164 2.996) 3.963 4.114 ( 0.839 1.001 -1.078) 1.693 4.128 ( 0.207 -0.896 1.612) 1.856 4.190 ( 0.122 2.926 -2.972) 4.172 4.193 ( 0.633 1.773 -3.396) 3.883 4.207 ( -0.014 2.858 -2.903) 4.074 4.245 ( 1.567 0.884 -0.596) 1.895 4.263 ( 0.367 1.916 0.049) 1.952 4.266 ( -0.914 -0.573 -1.330) 1.713 4.288 ( -0.296 -0.341 -0.907) 1.013 4.316 ( 1.357 -0.675 -1.965) 2.482 4.337 ( 1.355 1.268 -2.837) 3.390 4.352 ( 0.613 1.104 -0.904) 1.554 4.382 ( 0.198 -0.392 0.211) 0.488 4.393 ( -0.146 2.671 -0.740) 2.775 4.426 ( 0.250 -3.419 -2.135) 4.039 4.460 ( -2.134 -0.203 -2.218) 3.084 4.489 ( 0.365 -0.451 -0.012) 0.581 4.505 ( 0.639 -0.283 0.657) 0.959 4.522 ( -0.320 0.245 -1.635) 1.684 4.545 ( -0.456 0.049 -1.463) 1.533 4.595 ( -1.449 4.146 2.075) 4.858 4.605 ( 0.430 0.344 -0.059) 0.554 4.619 ( 0.156 0.959 -0.889) 1.316 4.629 ( 1.190 0.536 -0.526) 1.407 4.662 ( 0.277 -1.186 -1.259) 1.752 4.691 ( -2.453 0.228 0.609) 2.538 4.751 ( -2.731 -2.467 -0.782) 3.762 4.766 ( -3.791 -1.596 1.012) 4.236 4.852 ( 0.015 1.837 -0.276) 1.858 4.877 ( -0.289 -0.397 -0.203) 0.532 4.900 ( 1.003 0.649 -0.953) 1.528 4.933 ( -0.075 -2.276 0.712) 2.386 5.320 ( 0.330 0.075 -0.320) 0.466 5.322 ( 0.352 -0.056 -0.333) 0.488 5.411 ( -2.326 0.591 0.030) 2.400 5.422 ( -2.452 -0.370 -0.584) 2.547 5.540 ( 0.338 0.459 -0.965) 1.121 5.548 ( 0.214 -0.211 -1.259) 1.294 5.590 ( 0.657 0.649 -0.658) 1.134 5.605 ( 0.178 -0.592 -0.725) 0.953 5.745 ( 1.035 0.343 0.971) 1.460 5.753 ( 0.750 -0.351 0.527) 0.982 5.936 ( 0.926 -0.087 -1.548) 1.806 5.945 ( 1.087 -1.000 -1.315) 1.978 6.007 ( -0.830 1.487 0.331) 1.735 6.034 ( -1.440 -1.004 -0.690) 1.886 6.189 ( -1.800 0.476 -4.218) 4.611 6.206 ( -3.061 -1.096 -0.966) 3.392 6.728 ( 0.452 0.875 0.704) 1.210 6.745 ( 0.728 -0.665 0.556) 1.132 6.798 ( -2.103 2.615 2.875) 4.419 6.862 ( -4.382 -3.003 3.501) 6.362 7.013 ( -0.217 0.004 0.627) 0.663 7.015 ( -0.197 -0.122 0.618) 0.660 7.056 ( 0.088 0.074 -0.563) 0.575 7.057 ( 0.028 -0.072 -0.592) 0.597 7.243 ( 0.521 0.416 -0.154) 0.685 7.254 ( 0.151 -0.521 -0.165) 0.567 7.352 ( 0.126 0.620 0.459) 0.782 7.366 ( -0.410 -0.590 0.584) 0.926 7.401 ( 1.951 0.521 -0.479) 2.075 7.414 ( 1.393 -0.642 -0.507) 1.615 7.472 ( 0.095 0.495 -1.200) 1.302 7.484 ( -0.654 -0.520 -1.096) 1.378 ======================= Grid point 37 (18/24) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -0.739 4.320 -7.617) 8.788 0.701 ( 0.739 4.320 -7.617) 8.788 0.991 ( -3.316 0.851 4.500) 5.654 0.991 ( 3.316 0.851 4.500) 5.654 1.084 ( -4.029 1.134 5.376) 6.813 1.084 ( 4.029 1.134 5.376) 6.813 1.169 ( -4.336 2.162 2.987) 5.692 1.169 ( 4.336 2.162 2.987) 5.692 1.235 ( -3.728 -3.382 3.880) 6.355 1.235 ( 3.728 -3.382 3.880) 6.355 1.271 ( -4.772 -3.570 1.964) 6.275 1.271 ( 4.772 -3.570 1.964) 6.275 1.357 ( -1.812 0.797 0.480) 2.037 1.357 ( 1.812 0.797 0.480) 2.037 1.425 ( -2.478 -0.221 0.892) 2.643 1.425 ( 2.478 -0.221 0.892) 2.643 1.463 ( -3.153 -2.821 3.743) 5.649 1.463 ( 3.153 -2.821 3.743) 5.649 1.541 ( -2.147 0.573 1.327) 2.588 1.541 ( 2.147 0.573 1.327) 2.588 1.619 ( -1.626 -2.698 -0.340) 3.168 1.619 ( 1.626 -2.698 -0.340) 3.168 1.703 ( -0.100 0.191 -0.828) 0.856 1.703 ( 0.100 0.191 -0.828) 0.856 1.737 ( -1.183 0.922 -1.685) 2.256 1.737 ( 1.183 0.922 -1.685) 2.256 1.820 ( -2.258 3.531 -0.314) 4.203 1.820 ( 2.258 3.531 -0.314) 4.203 1.895 ( -1.368 -1.066 -1.922) 2.589 1.895 ( 1.368 -1.066 -1.922) 2.589 1.934 ( -1.029 3.202 1.987) 3.907 1.934 ( 1.029 3.202 1.987) 3.907 1.993 ( -4.167 -0.093 -0.160) 4.171 1.993 ( 4.167 -0.093 -0.160) 4.171 2.066 ( -2.181 2.864 0.325) 3.615 2.066 ( 2.181 2.864 0.325) 3.615 2.129 ( -0.531 0.198 -0.508) 0.761 2.129 ( 0.531 0.198 -0.508) 0.761 2.158 ( -3.563 1.977 -0.021) 4.074 2.158 ( 3.563 1.977 -0.021) 4.074 2.199 ( -2.696 -2.524 0.558) 3.735 2.199 ( 2.696 -2.524 0.558) 3.735 2.234 ( -2.566 -0.359 0.645) 2.671 2.234 ( 2.566 -0.359 0.645) 2.671 2.285 ( -3.701 -0.429 4.503) 5.845 2.285 ( 3.701 -0.429 4.503) 5.845 2.387 ( -0.810 -1.135 -0.767) 1.591 2.387 ( 0.810 -1.135 -0.767) 1.591 2.405 ( -1.049 2.191 0.760) 2.545 2.405 ( 1.049 2.191 0.760) 2.545 2.456 ( -1.473 -1.608 -0.929) 2.371 2.456 ( 1.473 -1.608 -0.929) 2.371 2.479 ( -1.592 -1.186 3.943) 4.414 2.479 ( 1.592 -1.186 3.943) 4.414 2.549 ( -0.633 1.344 3.201) 3.529 2.549 ( 0.633 1.344 3.201) 3.529 2.594 ( -4.132 -1.204 4.990) 6.589 2.594 ( 4.132 -1.204 4.990) 6.589 2.685 ( -2.834 0.544 4.199) 5.095 2.685 ( 2.834 0.544 4.199) 5.095 2.757 ( -3.001 -3.200 -0.062) 4.387 2.757 ( 3.001 -3.200 -0.062) 4.387 2.779 ( -1.642 -1.455 5.940) 6.332 2.779 ( 1.642 -1.455 5.940) 6.332 2.850 ( -2.099 -2.123 1.486) 3.335 2.850 ( 2.099 -2.123 1.486) 3.335 2.881 ( -3.048 -0.987 -2.440) 4.027 2.881 ( 3.048 -0.987 -2.440) 4.027 2.914 ( -1.344 -0.871 -1.814) 2.419 2.914 ( 1.344 -0.871 -1.814) 2.419 2.979 ( -1.016 -0.603 1.171) 1.663 2.979 ( 1.016 -0.603 1.171) 1.663 3.030 ( -1.148 -0.090 0.680) 1.337 3.030 ( 1.148 -0.090 0.680) 1.337 3.055 ( -1.125 1.127 -0.967) 1.863 3.055 ( 1.125 1.127 -0.967) 1.863 3.101 ( -3.695 1.300 -3.729) 5.408 3.101 ( 3.695 1.300 -3.729) 5.408 3.148 ( -0.435 2.059 2.869) 3.558 3.148 ( 0.435 2.059 2.869) 3.558 3.240 ( -3.642 -0.680 -1.701) 4.077 3.240 ( 3.642 -0.680 -1.701) 4.077 3.296 ( -2.785 1.698 0.122) 3.264 3.296 ( 2.785 1.698 0.122) 3.264 3.334 ( -3.477 0.849 -0.884) 3.687 3.334 ( 3.477 0.849 -0.884) 3.687 3.396 ( -1.503 4.086 -0.446) 4.376 3.396 ( 1.503 4.086 -0.446) 4.376 3.423 ( -1.488 -0.842 0.135) 1.715 3.423 ( 1.488 -0.842 0.135) 1.715 3.490 ( -3.360 0.221 2.860) 4.418 3.490 ( 3.360 0.221 2.860) 4.418 3.531 ( -1.625 0.935 0.006) 1.875 3.531 ( 1.625 0.935 0.006) 1.875 3.563 ( -1.619 3.351 -1.781) 4.125 3.563 ( 1.619 3.351 -1.781) 4.125 3.606 ( -2.227 0.436 0.065) 2.270 3.606 ( 2.227 0.436 0.065) 2.270 3.656 ( -1.566 -0.291 -3.378) 3.735 3.656 ( 1.566 -0.291 -3.378) 3.735 3.718 ( -0.589 1.247 0.507) 1.470 3.718 ( 0.589 1.247 0.507) 1.470 3.726 ( -0.316 -1.767 -1.093) 2.102 3.726 ( 0.316 -1.767 -1.093) 2.102 3.774 ( -0.989 -3.067 1.472) 3.543 3.774 ( 0.989 -3.067 1.472) 3.543 3.868 ( -2.738 -3.555 -0.123) 4.489 3.868 ( 2.738 -3.555 -0.123) 4.489 3.917 ( -0.670 -0.539 -0.765) 1.151 3.917 ( 0.670 -0.539 -0.765) 1.151 3.932 ( -1.542 -4.004 -1.400) 4.514 3.932 ( 1.542 -4.004 -1.400) 4.514 4.017 ( -0.903 0.457 -2.579) 2.770 4.017 ( 0.903 0.457 -2.579) 2.770 4.084 ( -1.332 -1.155 3.399) 3.829 4.084 ( 1.332 -1.155 3.399) 3.829 4.123 ( -1.112 -0.020 -1.504) 1.870 4.123 ( 1.112 -0.020 -1.504) 1.870 4.191 ( -0.293 2.317 -1.740) 2.913 4.191 ( 0.293 2.317 -1.740) 2.913 4.238 ( -1.391 -0.166 -2.483) 2.850 4.238 ( 1.391 -0.166 -2.483) 2.850 4.269 ( -0.933 0.861 -0.978) 1.603 4.269 ( 0.933 0.861 -0.978) 1.603 4.305 ( -2.509 3.281 -0.553) 4.167 4.305 ( 2.509 3.281 -0.553) 4.167 4.371 ( -0.570 0.030 -1.971) 2.052 4.371 ( 0.570 0.030 -1.971) 2.052 4.391 ( -0.879 0.335 -1.324) 1.624 4.391 ( 0.879 0.335 -1.324) 1.624 4.418 ( -1.381 1.097 -1.014) 2.034 4.418 ( 1.381 1.097 -1.014) 2.034 4.503 ( -0.898 0.862 -1.398) 1.872 4.503 ( 0.898 0.862 -1.398) 1.872 4.525 ( -1.473 0.049 1.141) 1.864 4.525 ( 1.473 0.049 1.141) 1.864 4.607 ( -1.253 -0.803 0.648) 1.623 4.607 ( 1.253 -0.803 0.648) 1.623 4.634 ( -2.136 -1.350 -0.392) 2.557 4.634 ( 2.136 -1.350 -0.392) 2.557 4.670 ( -1.884 -0.238 -1.004) 2.148 4.670 ( 1.884 -0.238 -1.004) 2.148 4.695 ( -1.742 -0.861 0.138) 1.949 4.695 ( 1.742 -0.861 0.138) 1.949 4.860 ( -0.707 0.202 -0.726) 1.033 4.860 ( 0.707 0.202 -0.726) 1.033 4.926 ( -0.911 0.200 0.124) 0.941 4.926 ( 0.911 0.200 0.124) 0.941 5.325 ( -0.104 0.139 -0.078) 0.190 5.325 ( 0.104 0.139 -0.078) 0.190 5.386 ( -0.405 -0.082 0.118) 0.429 5.386 ( 0.405 -0.082 0.118) 0.429 5.547 ( -0.265 0.258 -1.162) 1.220 5.547 ( 0.265 0.258 -1.162) 1.220 5.603 ( -0.409 -0.074 -0.634) 0.758 5.603 ( 0.409 -0.074 -0.634) 0.758 5.760 ( -0.221 -0.044 0.681) 0.717 5.760 ( 0.221 -0.044 0.681) 0.717 5.955 ( -0.561 -0.164 1.377) 1.496 5.955 ( 0.561 -0.164 1.377) 1.496 6.005 ( -0.974 -0.325 -2.669) 2.859 6.005 ( 0.974 -0.325 -2.669) 2.859 6.166 ( -0.287 0.183 -2.576) 2.598 6.166 ( 0.287 0.183 -2.576) 2.598 6.746 ( -1.092 0.730 1.949) 2.350 6.746 ( 1.092 0.730 1.949) 2.350 6.789 ( -2.094 -0.735 2.121) 3.070 6.789 ( 2.094 -0.735 2.121) 3.070 7.012 ( -0.071 -0.013 0.478) 0.484 7.012 ( 0.071 -0.013 0.478) 0.484 7.057 ( -0.044 0.001 -0.561) 0.562 7.057 ( 0.044 0.001 -0.561) 0.562 7.253 ( -0.294 0.029 -0.131) 0.323 7.253 ( 0.294 0.029 -0.131) 0.323 7.357 ( -0.362 -0.065 0.625) 0.725 7.357 ( 0.362 -0.065 0.625) 0.725 7.432 ( -0.327 0.050 -0.295) 0.444 7.432 ( 0.327 0.050 -0.295) 0.444 7.469 ( -0.248 -0.133 -1.468) 1.495 7.469 ( 0.248 -0.133 -1.468) 1.495 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 0.000 0.000 0.000) 0.000 0.353 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 -0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.246 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 -0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 -0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 -0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 -0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 -0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 -0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 -0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 -0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 -0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 -0.000) 0.000 3.133 ( 0.000 0.000 -0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 -0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 -0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 -0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 -0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 -0.000) 0.000 3.464 ( 0.000 0.000 -0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 -0.000) 0.000 3.615 ( 0.000 0.000 -0.000) 0.000 3.645 ( 0.000 0.000 -0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 -0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 -0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 -0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 -0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 -0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 -0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 -0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.314 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 -0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 -0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 -0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.437 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.562 ( 0.000 0.000 0.000) 0.000 5.600 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 5.935 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.304 ( 0.000 0.000 0.000) 0.000 6.724 ( 0.000 0.000 0.000) 0.000 6.733 ( 0.000 0.000 0.000) 0.000 6.818 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 7.027 ( 0.000 0.000 0.000) 0.000 7.046 ( 0.000 0.000 0.000) 0.000 7.050 ( 0.000 0.000 0.000) 0.000 7.065 ( 0.000 0.000 0.000) 0.000 7.230 ( 0.000 0.000 0.000) 0.000 7.259 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 0.000 0.000) 0.000 7.387 ( 0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 7.437 ( 0.000 0.000 0.000) 0.000 7.488 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 47 (20/24) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 8.794 0.000 0.000) 8.794 0.460 ( 6.337 0.000 0.000) 6.337 1.056 ( 2.480 0.000 0.000) 2.480 1.074 ( -1.248 0.000 0.000) 1.248 1.086 ( -0.108 0.000 -0.000) 0.108 1.117 ( -2.683 0.000 0.000) 2.683 1.182 ( 2.282 0.000 0.000) 2.282 1.186 ( -0.605 0.000 0.000) 0.605 1.222 ( 1.377 0.000 0.000) 1.377 1.256 ( -0.834 0.000 -0.000) 0.834 1.281 ( -0.743 0.000 0.000) 0.743 1.283 ( 0.237 0.000 0.000) 0.237 1.403 ( -3.412 0.000 0.000) 3.412 1.465 ( -2.803 0.000 0.000) 2.803 1.513 ( -1.402 0.000 0.000) 1.402 1.526 ( -6.871 0.000 0.000) 6.871 1.529 ( -1.529 0.000 0.000) 1.529 1.538 ( 9.256 0.000 0.000) 9.256 1.603 ( -3.548 0.000 0.000) 3.548 1.618 ( 1.818 0.000 0.000) 1.818 1.648 ( -4.505 0.000 -0.000) 4.505 1.651 ( -4.060 0.000 0.000) 4.060 1.665 ( -3.614 0.000 0.000) 3.614 1.706 ( -1.707 0.000 0.000) 1.707 1.749 ( 0.483 0.000 0.000) 0.483 1.765 ( 7.403 0.000 0.000) 7.403 1.778 ( 0.816 0.000 0.000) 0.816 1.825 ( -0.652 0.000 0.000) 0.652 1.872 ( -8.595 0.000 0.000) 8.595 1.908 ( 1.723 0.000 0.000) 1.723 1.919 ( -5.056 0.000 0.000) 5.056 1.943 ( 1.532 0.000 0.000) 1.532 1.946 ( 0.712 0.000 -0.000) 0.712 2.006 ( -0.844 0.000 0.000) 0.844 2.007 ( 0.379 0.000 0.000) 0.379 2.044 ( 4.816 0.000 0.000) 4.816 2.061 ( 1.633 0.000 0.000) 1.633 2.081 ( -0.843 0.000 0.000) 0.843 2.169 ( -6.155 0.000 0.000) 6.155 2.177 ( 0.743 0.000 0.000) 0.743 2.189 ( -0.192 0.000 0.000) 0.192 2.207 ( -3.162 0.000 -0.000) 3.162 2.209 ( 3.571 0.000 0.000) 3.571 2.229 ( 5.285 0.000 -0.000) 5.285 2.255 ( 0.395 0.000 0.000) 0.395 2.304 ( 2.225 0.000 0.000) 2.225 2.327 ( 0.154 0.000 0.000) 0.154 2.364 ( -3.665 0.000 -0.000) 3.665 2.375 ( 7.298 0.000 0.000) 7.298 2.412 ( 2.331 0.000 0.000) 2.331 2.467 ( 3.363 0.000 0.000) 3.363 2.488 ( -1.699 0.000 0.000) 1.699 2.541 ( -0.386 0.000 0.000) 0.386 2.581 ( 5.664 0.000 0.000) 5.664 2.639 ( 1.054 0.000 0.000) 1.054 2.647 ( 4.214 0.000 0.000) 4.214 2.656 ( 1.044 0.000 0.000) 1.044 2.678 ( -0.704 0.000 0.000) 0.704 2.709 ( -3.861 0.000 -0.000) 3.861 2.730 ( 1.373 0.000 -0.000) 1.373 2.734 ( 3.666 0.000 -0.000) 3.666 2.738 ( -3.564 0.000 0.000) 3.564 2.770 ( 3.992 0.000 0.000) 3.992 2.772 ( 2.228 0.000 0.000) 2.228 2.847 ( -0.056 0.000 0.000) 0.056 2.857 ( -0.793 0.000 0.000) 0.793 2.860 ( -2.548 0.000 -0.000) 2.548 2.875 ( 5.254 0.000 0.000) 5.254 2.935 ( 1.430 0.000 0.000) 1.430 2.971 ( -5.596 0.000 -0.000) 5.596 2.979 ( -5.038 0.000 0.000) 5.038 3.019 ( -1.467 0.000 0.000) 1.467 3.029 ( 2.101 0.000 -0.000) 2.101 3.056 ( -3.914 0.000 0.000) 3.914 3.076 ( -2.408 0.000 0.000) 2.408 3.109 ( -4.726 0.000 0.000) 4.726 3.119 ( -3.708 0.000 -0.000) 3.708 3.130 ( -9.083 0.000 0.000) 9.083 3.138 ( -2.036 0.000 0.000) 2.036 3.162 ( 0.566 0.000 0.000) 0.566 3.178 ( -2.903 0.000 0.000) 2.903 3.202 ( 4.241 0.000 0.000) 4.241 3.228 ( 3.603 0.000 0.000) 3.603 3.257 ( -3.876 0.000 -0.000) 3.876 3.299 ( 1.816 0.000 0.000) 1.816 3.371 ( 6.306 0.000 0.000) 6.306 3.397 ( 4.639 0.000 0.000) 4.639 3.419 ( 1.051 0.000 0.000) 1.051 3.434 ( 0.978 0.000 0.000) 0.978 3.446 ( 0.149 0.000 -0.000) 0.149 3.498 ( 1.883 0.000 -0.000) 1.883 3.510 ( -2.579 0.000 -0.000) 2.579 3.532 ( 1.957 0.000 -0.000) 1.957 3.533 ( -1.263 0.000 0.000) 1.263 3.549 ( -5.706 0.000 -0.000) 5.706 3.554 ( -1.718 0.000 0.000) 1.718 3.568 ( -2.869 0.000 0.000) 2.869 3.610 ( -1.157 0.000 0.000) 1.157 3.626 ( -0.993 0.000 0.000) 0.993 3.631 ( 0.263 0.000 -0.000) 0.263 3.679 ( 1.887 0.000 -0.000) 1.887 3.735 ( -1.934 0.000 0.000) 1.934 3.758 ( 0.430 0.000 0.000) 0.430 3.759 ( 1.444 0.000 0.000) 1.444 3.762 ( -0.350 0.000 -0.000) 0.350 3.812 ( -3.388 0.000 0.000) 3.388 3.814 ( 4.717 0.000 0.000) 4.717 3.878 ( 5.998 0.000 0.000) 5.998 3.896 ( -0.930 0.000 -0.000) 0.930 3.928 ( 1.513 0.000 0.000) 1.513 3.933 ( 4.838 0.000 -0.000) 4.838 3.972 ( -0.197 0.000 0.000) 0.197 3.989 ( -0.855 0.000 0.000) 0.855 4.002 ( 2.249 0.000 0.000) 2.249 4.013 ( 3.045 0.000 -0.000) 3.045 4.088 ( 0.627 0.000 0.000) 0.627 4.097 ( 0.504 0.000 0.000) 0.504 4.113 ( -1.059 0.000 0.000) 1.059 4.141 ( 4.018 0.000 0.000) 4.018 4.167 ( -3.819 0.000 0.000) 3.819 4.184 ( 0.955 0.000 0.000) 0.955 4.205 ( -4.604 0.000 0.000) 4.604 4.252 ( -0.923 0.000 0.000) 0.923 4.281 ( 0.874 0.000 0.000) 0.874 4.303 ( 1.815 0.000 0.000) 1.815 4.335 ( -0.241 0.000 0.000) 0.241 4.341 ( 1.708 0.000 -0.000) 1.708 4.347 ( -3.326 0.000 -0.000) 3.326 4.355 ( 0.314 0.000 0.000) 0.314 4.388 ( 0.467 0.000 0.000) 0.467 4.400 ( -1.474 0.000 0.000) 1.474 4.431 ( -1.032 0.000 0.000) 1.032 4.463 ( -2.149 0.000 0.000) 2.149 4.478 ( -1.364 0.000 0.000) 1.364 4.498 ( 2.636 0.000 0.000) 2.636 4.536 ( 2.268 0.000 0.000) 2.268 4.571 ( -0.842 0.000 0.000) 0.842 4.593 ( 2.071 0.000 0.000) 2.071 4.615 ( 2.210 0.000 0.000) 2.210 4.621 ( -1.727 0.000 0.000) 1.727 4.637 ( -0.261 0.000 0.000) 0.261 4.655 ( 1.056 0.000 0.000) 1.056 4.797 ( -4.164 0.000 0.000) 4.164 4.810 ( -3.154 0.000 0.000) 3.154 4.820 ( 1.238 0.000 0.000) 1.238 4.861 ( 3.355 0.000 0.000) 3.355 4.905 ( -3.690 0.000 0.000) 3.690 4.971 ( -0.793 0.000 0.000) 0.793 5.315 ( 0.553 0.000 0.000) 0.553 5.320 ( 0.270 0.000 0.000) 0.270 5.410 ( -1.960 0.000 0.000) 1.960 5.418 ( -1.855 0.000 0.000) 1.855 5.525 ( 0.190 0.000 0.000) 0.190 5.531 ( -0.117 0.000 0.000) 0.117 5.577 ( 1.182 0.000 0.000) 1.182 5.603 ( 0.169 0.000 0.000) 0.169 5.758 ( 0.857 0.000 0.000) 0.857 5.763 ( 0.746 0.000 0.000) 0.746 5.900 ( 2.797 0.000 0.000) 2.797 5.944 ( 0.899 0.000 0.000) 0.899 6.000 ( -1.421 0.000 0.000) 1.421 6.028 ( -1.652 0.000 0.000) 1.652 6.133 ( -0.486 0.000 0.000) 0.486 6.239 ( -5.017 0.000 0.000) 5.017 6.725 ( 0.633 0.000 0.000) 0.633 6.760 ( 2.074 0.000 0.000) 2.074 6.791 ( -2.027 0.000 0.000) 2.027 6.929 ( -4.423 0.000 0.000) 4.423 7.023 ( -0.282 0.000 0.000) 0.282 7.025 ( -1.408 0.000 0.000) 1.408 7.048 ( 0.174 0.000 0.000) 0.174 7.051 ( 0.032 0.000 0.000) 0.032 7.237 ( 0.629 0.000 0.000) 0.629 7.258 ( -0.162 0.000 0.000) 0.162 7.350 ( 0.826 0.000 0.000) 0.826 7.381 ( -0.541 0.000 0.000) 0.541 7.389 ( 2.023 0.000 0.000) 2.023 7.416 ( 0.820 0.000 0.000) 0.820 7.452 ( 0.560 0.000 0.000) 0.560 7.478 ( -0.955 0.000 0.000) 0.955 ======================= Grid point 49 (21/24) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -0.947 0.000 0.000) 0.947 0.519 ( 0.947 0.000 0.000) 0.947 1.078 ( -0.130 0.000 0.000) 0.130 1.078 ( 0.130 0.000 0.000) 0.130 1.119 ( -2.643 0.000 0.000) 2.643 1.119 ( 2.643 0.000 0.000) 2.643 1.157 ( -6.222 0.000 -0.000) 6.222 1.157 ( 6.222 0.000 -0.000) 6.222 1.226 ( -0.603 0.000 0.000) 0.603 1.226 ( 0.603 0.000 0.000) 0.603 1.359 ( -5.575 0.000 0.000) 5.575 1.359 ( 5.575 0.000 0.000) 5.575 1.362 ( -6.477 0.000 0.000) 6.477 1.362 ( 6.477 0.000 0.000) 6.477 1.503 ( -1.072 0.000 0.000) 1.072 1.503 ( 1.072 0.000 0.000) 1.072 1.514 ( -7.003 0.000 -0.000) 7.003 1.514 ( 7.003 0.000 0.000) 7.003 1.564 ( -2.031 0.000 0.000) 2.031 1.564 ( 2.031 0.000 0.000) 2.031 1.601 ( -0.944 0.000 0.000) 0.944 1.601 ( 0.944 0.000 0.000) 0.944 1.670 ( -2.164 0.000 0.000) 2.164 1.670 ( 2.164 0.000 0.000) 2.164 1.795 ( -0.552 0.000 0.000) 0.552 1.795 ( 0.552 0.000 0.000) 0.552 1.800 ( -3.585 0.000 -0.000) 3.585 1.800 ( 3.585 0.000 -0.000) 3.585 1.864 ( -4.512 0.000 0.000) 4.512 1.864 ( 4.512 0.000 0.000) 4.512 1.910 ( -3.500 0.000 0.000) 3.500 1.910 ( 3.500 0.000 0.000) 3.500 2.010 ( -1.309 0.000 0.000) 1.309 2.010 ( 1.309 0.000 0.000) 1.309 2.012 ( -4.239 0.000 -0.000) 4.239 2.012 ( 4.239 0.000 -0.000) 4.239 2.100 ( -0.539 0.000 0.000) 0.539 2.100 ( 0.539 0.000 0.000) 0.539 2.154 ( -0.095 0.000 -0.000) 0.095 2.154 ( 0.095 0.000 -0.000) 0.095 2.174 ( -3.207 0.000 0.000) 3.207 2.174 ( 3.207 0.000 0.000) 3.207 2.228 ( -6.579 0.000 0.000) 6.579 2.228 ( 6.579 0.000 0.000) 6.579 2.324 ( -0.706 0.000 0.000) 0.706 2.324 ( 0.706 0.000 0.000) 0.706 2.400 ( -7.030 0.000 0.000) 7.030 2.400 ( 7.030 0.000 0.000) 7.030 2.417 ( -4.617 0.000 0.000) 4.617 2.417 ( 4.617 0.000 0.000) 4.617 2.481 ( -0.802 0.000 0.000) 0.802 2.481 ( 0.802 0.000 0.000) 0.802 2.593 ( -5.886 0.000 -0.000) 5.886 2.593 ( 5.886 0.000 0.000) 5.886 2.630 ( -0.660 0.000 0.000) 0.660 2.630 ( 0.660 0.000 0.000) 0.660 2.678 ( -3.140 0.000 0.000) 3.140 2.678 ( 3.140 0.000 0.000) 3.140 2.729 ( -5.854 0.000 0.000) 5.854 2.729 ( 5.854 0.000 0.000) 5.854 2.770 ( -5.842 0.000 -0.000) 5.842 2.770 ( 5.842 0.000 -0.000) 5.842 2.798 ( -1.248 0.000 0.000) 1.248 2.798 ( 1.248 0.000 -0.000) 1.248 2.801 ( -2.780 0.000 0.000) 2.780 2.801 ( 2.780 0.000 0.000) 2.780 2.870 ( -4.862 0.000 0.000) 4.862 2.870 ( 4.862 0.000 0.000) 4.862 2.947 ( -4.014 0.000 0.000) 4.014 2.947 ( 4.014 0.000 0.000) 4.014 2.984 ( -5.189 0.000 0.000) 5.189 2.984 ( 5.189 0.000 0.000) 5.189 3.002 ( -3.109 0.000 0.000) 3.109 3.002 ( 3.109 0.000 0.000) 3.109 3.049 ( -0.600 0.000 0.000) 0.600 3.049 ( 0.600 0.000 0.000) 0.600 3.051 ( -0.036 0.000 -0.000) 0.036 3.051 ( 0.036 0.000 -0.000) 0.036 3.161 ( -4.386 0.000 0.000) 4.386 3.161 ( 4.386 0.000 0.000) 4.386 3.167 ( -0.267 0.000 -0.000) 0.267 3.167 ( 0.267 0.000 -0.000) 0.267 3.298 ( -1.556 0.000 0.000) 1.556 3.298 ( 1.556 0.000 0.000) 1.556 3.362 ( -3.767 0.000 0.000) 3.767 3.362 ( 3.767 0.000 0.000) 3.767 3.396 ( -2.200 0.000 0.000) 2.200 3.396 ( 2.200 0.000 0.000) 2.200 3.462 ( -1.335 0.000 0.000) 1.335 3.462 ( 1.335 0.000 0.000) 1.335 3.481 ( -2.587 0.000 0.000) 2.587 3.481 ( 2.587 0.000 0.000) 2.587 3.521 ( -0.837 0.000 -0.000) 0.837 3.521 ( 0.837 0.000 -0.000) 0.837 3.564 ( -1.762 0.000 0.000) 1.762 3.564 ( 1.762 0.000 0.000) 1.762 3.577 ( -2.499 0.000 -0.000) 2.499 3.577 ( 2.499 0.000 -0.000) 2.499 3.616 ( -2.270 0.000 -0.000) 2.270 3.616 ( 2.270 0.000 -0.000) 2.270 3.694 ( -1.620 0.000 0.000) 1.620 3.694 ( 1.620 0.000 0.000) 1.620 3.757 ( -2.599 0.000 0.000) 2.599 3.757 ( 2.599 0.000 0.000) 2.599 3.780 ( -1.017 0.000 -0.000) 1.017 3.780 ( 1.017 0.000 -0.000) 1.017 3.887 ( -1.373 0.000 0.000) 1.373 3.887 ( 1.373 0.000 0.000) 1.373 3.954 ( -1.226 0.000 0.000) 1.226 3.954 ( 1.226 0.000 0.000) 1.226 3.957 ( -2.188 0.000 -0.000) 2.188 3.957 ( 2.188 0.000 -0.000) 2.188 4.040 ( -3.017 0.000 0.000) 3.017 4.040 ( 3.017 0.000 0.000) 3.017 4.078 ( -2.472 0.000 0.000) 2.472 4.078 ( 2.472 0.000 0.000) 2.472 4.084 ( -1.509 0.000 0.000) 1.509 4.084 ( 1.509 0.000 0.000) 1.509 4.121 ( -1.459 0.000 -0.000) 1.459 4.121 ( 1.459 0.000 -0.000) 1.459 4.196 ( -0.369 0.000 0.000) 0.369 4.196 ( 0.369 0.000 0.000) 0.369 4.268 ( -3.194 0.000 0.000) 3.194 4.268 ( 3.194 0.000 0.000) 3.194 4.305 ( -1.078 0.000 0.000) 1.078 4.305 ( 1.078 0.000 0.000) 1.078 4.351 ( -0.959 0.000 0.000) 0.959 4.351 ( 0.959 0.000 0.000) 0.959 4.370 ( -1.175 0.000 -0.000) 1.175 4.370 ( 1.175 0.000 -0.000) 1.175 4.407 ( -1.245 0.000 0.000) 1.245 4.407 ( 1.245 0.000 0.000) 1.245 4.449 ( -0.876 0.000 -0.000) 0.876 4.449 ( 0.876 0.000 0.000) 0.876 4.541 ( -1.207 0.000 0.000) 1.207 4.541 ( 1.207 0.000 0.000) 1.207 4.584 ( -1.526 0.000 0.000) 1.526 4.584 ( 1.526 0.000 0.000) 1.526 4.625 ( -1.003 0.000 0.000) 1.003 4.625 ( 1.003 0.000 0.000) 1.003 4.705 ( -5.870 0.000 0.000) 5.870 4.705 ( 5.870 0.000 0.000) 5.870 4.708 ( -3.783 0.000 0.000) 3.783 4.708 ( 3.783 0.000 0.000) 3.783 4.848 ( -1.663 0.000 0.000) 1.663 4.848 ( 1.663 0.000 0.000) 1.663 4.931 ( -2.899 0.000 0.000) 2.899 4.931 ( 2.899 0.000 0.000) 2.899 5.324 ( -0.073 0.000 0.000) 0.073 5.324 ( 0.073 0.000 0.000) 0.073 5.388 ( -0.399 0.000 0.000) 0.399 5.388 ( 0.399 0.000 0.000) 0.399 5.528 ( -0.147 0.000 0.000) 0.147 5.528 ( 0.147 0.000 0.000) 0.147 5.599 ( -0.684 0.000 0.000) 0.684 5.599 ( 0.684 0.000 0.000) 0.684 5.771 ( -0.135 0.000 0.000) 0.135 5.771 ( 0.135 0.000 0.000) 0.135 5.962 ( -2.332 0.000 0.000) 2.332 5.962 ( 2.332 0.000 0.000) 2.332 5.979 ( -2.582 0.000 0.000) 2.582 5.979 ( 2.582 0.000 0.000) 2.582 6.150 ( -2.607 0.000 0.000) 2.607 6.150 ( 2.607 0.000 0.000) 2.607 6.751 ( -1.680 0.000 0.000) 1.680 6.751 ( 1.680 0.000 0.000) 1.680 6.825 ( -4.278 0.000 0.000) 4.278 6.825 ( 4.278 0.000 0.000) 4.278 7.018 ( -0.147 0.000 0.000) 0.147 7.018 ( 0.147 0.000 0.000) 0.147 7.051 ( -0.073 0.000 0.000) 0.073 7.051 ( 0.073 0.000 0.000) 0.073 7.251 ( -0.563 0.000 0.000) 0.563 7.251 ( 0.563 0.000 0.000) 0.563 7.367 ( -0.732 0.000 0.000) 0.732 7.367 ( 0.732 0.000 0.000) 0.732 7.428 ( -0.642 0.000 0.000) 0.642 7.428 ( 0.642 0.000 0.000) 0.642 7.454 ( -0.510 0.000 0.000) 0.510 7.454 ( 0.510 0.000 0.000) 0.510 ======================= Grid point 55 (22/24) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 10.549 0.000) 10.549 0.492 ( 0.000 8.254 0.000) 8.254 1.083 ( 0.000 1.124 0.000) 1.124 1.102 ( 0.000 6.247 0.000) 6.247 1.129 ( 0.000 -1.714 0.000) 1.714 1.129 ( 0.000 -1.445 -0.000) 1.445 1.137 ( 0.000 -1.046 -0.000) 1.046 1.167 ( 0.000 -3.899 0.000) 3.899 1.197 ( 0.000 -3.394 -0.000) 3.394 1.235 ( 0.000 3.227 0.000) 3.227 1.307 ( 0.000 -6.003 0.000) 6.003 1.321 ( 0.000 2.681 -0.000) 2.681 1.369 ( 0.000 0.334 0.000) 0.334 1.409 ( 0.000 -7.269 0.000) 7.269 1.416 ( 0.000 4.943 0.000) 4.943 1.474 ( 0.000 -2.507 0.000) 2.507 1.508 ( 0.000 -5.708 0.000) 5.708 1.555 ( 0.000 -5.045 -0.000) 5.045 1.562 ( 0.000 -2.723 0.000) 2.723 1.581 ( 0.000 -1.964 0.000) 1.964 1.687 ( 0.000 3.934 0.000) 3.934 1.743 ( 0.000 -1.467 0.000) 1.467 1.755 ( 0.000 5.353 0.000) 5.353 1.782 ( 0.000 5.634 0.000) 5.634 1.785 ( 0.000 3.555 0.000) 3.555 1.808 ( 0.000 4.824 -0.000) 4.824 1.808 ( 0.000 3.777 0.000) 3.777 1.890 ( 0.000 -0.937 0.000) 0.937 1.902 ( 0.000 1.280 0.000) 1.280 1.908 ( 0.000 0.014 -0.000) 0.014 1.929 ( 0.000 -7.128 0.000) 7.128 1.942 ( 0.000 -0.073 0.000) 0.073 1.990 ( 0.000 -1.380 0.000) 1.380 1.992 ( 0.000 -2.065 0.000) 2.065 2.012 ( 0.000 4.287 0.000) 4.287 2.052 ( 0.000 1.034 -0.000) 1.034 2.065 ( 0.000 0.922 0.000) 0.922 2.096 ( 0.000 -2.419 0.000) 2.419 2.109 ( 0.000 2.228 0.000) 2.228 2.115 ( 0.000 2.106 0.000) 2.106 2.219 ( 0.000 -0.956 0.000) 0.956 2.219 ( 0.000 -0.876 -0.000) 0.876 2.223 ( 0.000 -2.433 0.000) 2.433 2.235 ( 0.000 -0.122 -0.000) 0.122 2.277 ( 0.000 7.805 0.000) 7.805 2.327 ( 0.000 4.063 0.000) 4.063 2.343 ( 0.000 -0.256 -0.000) 0.256 2.343 ( 0.000 1.709 0.000) 1.709 2.372 ( 0.000 0.237 0.000) 0.237 2.427 ( 0.000 -2.882 0.000) 2.882 2.446 ( 0.000 -5.259 -0.000) 5.259 2.453 ( 0.000 -8.831 0.000) 8.831 2.466 ( 0.000 1.905 0.000) 1.905 2.503 ( 0.000 -3.596 0.000) 3.596 2.509 ( 0.000 -0.165 0.000) 0.165 2.532 ( 0.000 -1.448 -0.000) 1.448 2.620 ( 0.000 -0.359 0.000) 0.359 2.631 ( 0.000 -3.616 0.000) 3.616 2.673 ( 0.000 4.655 0.000) 4.655 2.675 ( 0.000 -1.132 -0.000) 1.132 2.687 ( 0.000 0.905 0.000) 0.905 2.705 ( 0.000 -3.765 -0.000) 3.765 2.781 ( 0.000 3.159 0.000) 3.159 2.840 ( 0.000 -1.314 0.000) 1.314 2.873 ( 0.000 0.256 0.000) 0.256 2.890 ( 0.000 2.290 0.000) 2.290 2.927 ( 0.000 5.629 -0.000) 5.629 2.936 ( 0.000 3.709 0.000) 3.709 2.940 ( 0.000 2.737 0.000) 2.737 2.979 ( 0.000 -3.883 0.000) 3.883 2.990 ( 0.000 -4.136 0.000) 4.136 3.046 ( 0.000 -4.898 0.000) 4.898 3.062 ( 0.000 0.213 -0.000) 0.213 3.063 ( 0.000 1.301 0.000) 1.301 3.105 ( 0.000 -5.430 0.000) 5.430 3.109 ( 0.000 1.192 0.000) 1.192 3.119 ( 0.000 -3.103 0.000) 3.103 3.160 ( 0.000 2.712 0.000) 2.712 3.171 ( 0.000 1.369 0.000) 1.369 3.203 ( 0.000 5.968 0.000) 5.968 3.220 ( 0.000 -0.254 0.000) 0.254 3.227 ( 0.000 -6.117 0.000) 6.117 3.241 ( 0.000 3.084 0.000) 3.084 3.315 ( 0.000 -0.092 0.000) 0.092 3.332 ( 0.000 8.064 0.000) 8.064 3.341 ( 0.000 1.856 0.000) 1.856 3.380 ( 0.000 3.185 -0.000) 3.185 3.399 ( 0.000 -0.126 -0.000) 0.126 3.443 ( 0.000 5.908 0.000) 5.908 3.448 ( 0.000 -0.865 -0.000) 0.865 3.460 ( 0.000 -11.443 0.000) 11.443 3.483 ( 0.000 -1.318 -0.000) 1.318 3.512 ( 0.000 4.232 -0.000) 4.232 3.513 ( 0.000 2.036 -0.000) 2.036 3.532 ( 0.000 -7.038 0.000) 7.038 3.581 ( 0.000 0.400 0.000) 0.400 3.588 ( 0.000 -5.575 0.000) 5.575 3.607 ( 0.000 0.795 0.000) 0.795 3.649 ( 0.000 -0.952 0.000) 0.952 3.673 ( 0.000 -5.653 0.000) 5.653 3.682 ( 0.000 5.181 0.000) 5.181 3.720 ( 0.000 -1.394 0.000) 1.394 3.725 ( 0.000 -0.905 0.000) 0.905 3.734 ( 0.000 1.155 0.000) 1.155 3.781 ( 0.000 3.213 0.000) 3.213 3.803 ( 0.000 1.913 0.000) 1.913 3.820 ( 0.000 5.620 0.000) 5.620 3.872 ( 0.000 -1.669 0.000) 1.669 3.874 ( 0.000 -1.192 -0.000) 1.192 3.897 ( 0.000 -0.169 0.000) 0.169 3.920 ( 0.000 -0.099 -0.000) 0.099 3.939 ( 0.000 -2.158 0.000) 2.158 3.958 ( 0.000 4.480 -0.000) 4.480 3.982 ( 0.000 1.146 0.000) 1.146 4.060 ( 0.000 -4.734 0.000) 4.734 4.062 ( 0.000 -3.520 -0.000) 3.520 4.084 ( 0.000 1.696 -0.000) 1.696 4.120 ( 0.000 1.622 -0.000) 1.622 4.125 ( 0.000 3.360 0.000) 3.360 4.191 ( 0.000 0.040 0.000) 0.040 4.198 ( 0.000 -1.200 0.000) 1.200 4.240 ( 0.000 0.694 0.000) 0.694 4.249 ( 0.000 2.793 -0.000) 2.793 4.263 ( 0.000 -1.812 0.000) 1.812 4.291 ( 0.000 -2.141 -0.000) 2.141 4.292 ( 0.000 -1.365 0.000) 1.365 4.306 ( 0.000 -1.526 0.000) 1.526 4.324 ( 0.000 -2.878 0.000) 2.878 4.356 ( 0.000 -0.392 0.000) 0.392 4.388 ( 0.000 -2.237 0.000) 2.237 4.425 ( 0.000 3.097 0.000) 3.097 4.438 ( 0.000 1.937 0.000) 1.937 4.449 ( 0.000 -0.194 0.000) 0.194 4.497 ( 0.000 0.545 0.000) 0.545 4.508 ( 0.000 -0.222 0.000) 0.222 4.521 ( 0.000 -2.101 0.000) 2.101 4.584 ( 0.000 1.093 0.000) 1.093 4.602 ( 0.000 2.756 0.000) 2.756 4.621 ( 0.000 -1.227 0.000) 1.227 4.640 ( 0.000 -0.851 0.000) 0.851 4.667 ( 0.000 5.501 0.000) 5.501 4.747 ( 0.000 6.745 0.000) 6.745 4.772 ( 0.000 -3.334 0.000) 3.334 4.815 ( 0.000 -0.481 -0.000) 0.481 4.855 ( 0.000 0.865 0.000) 0.865 4.858 ( 0.000 1.622 -0.000) 1.622 4.910 ( 0.000 -3.265 -0.000) 3.265 4.925 ( 0.000 -4.334 0.000) 4.334 5.309 ( 0.000 0.116 0.000) 0.116 5.314 ( 0.000 -0.232 0.000) 0.232 5.441 ( 0.000 0.253 0.000) 0.253 5.443 ( 0.000 0.064 0.000) 0.064 5.525 ( 0.000 0.242 0.000) 0.242 5.530 ( 0.000 -0.233 0.000) 0.233 5.575 ( 0.000 1.017 0.000) 1.017 5.593 ( 0.000 -0.616 0.000) 0.616 5.747 ( 0.000 0.064 0.000) 0.064 5.750 ( 0.000 -0.156 0.000) 0.156 5.879 ( 0.000 1.050 0.000) 1.050 5.910 ( 0.000 -1.772 0.000) 1.772 6.034 ( 0.000 0.956 0.000) 0.956 6.044 ( 0.000 -0.156 0.000) 0.156 6.169 ( 0.000 2.755 0.000) 2.755 6.251 ( 0.000 -4.278 0.000) 4.278 6.726 ( 0.000 0.178 0.000) 0.178 6.730 ( 0.000 -0.193 0.000) 0.193 6.862 ( 0.000 3.757 0.000) 3.757 6.942 ( 0.000 -2.824 0.000) 2.824 7.025 ( 0.000 -0.053 0.000) 0.053 7.036 ( 0.000 -1.500 0.000) 1.500 7.046 ( 0.000 0.089 0.000) 0.089 7.049 ( 0.000 -0.123 0.000) 0.123 7.235 ( 0.000 0.516 0.000) 0.516 7.249 ( 0.000 -0.754 0.000) 0.754 7.354 ( 0.000 1.170 0.000) 1.170 7.372 ( 0.000 0.519 0.000) 0.519 7.377 ( 0.000 -0.881 0.000) 0.881 7.389 ( 0.000 -1.061 0.000) 1.061 7.458 ( 0.000 1.301 0.000) 1.301 7.480 ( 0.000 -0.731 0.000) 0.731 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 4.494 6.964 0.000) 8.288 0.562 ( 4.470 6.620 0.000) 7.988 1.071 ( -1.390 0.639 0.000) 1.530 1.080 ( -0.005 1.112 -0.000) 1.112 1.099 ( -2.756 0.086 0.000) 2.758 1.133 ( 2.245 3.235 0.000) 3.937 1.147 ( 0.889 -3.809 0.000) 3.911 1.213 ( 3.620 -0.015 0.000) 3.620 1.216 ( -1.431 -0.156 -0.000) 1.440 1.247 ( 0.484 -2.318 0.000) 2.368 1.299 ( -0.582 2.408 0.000) 2.477 1.308 ( 1.938 4.163 -0.000) 4.592 1.372 ( 1.807 -3.822 0.000) 4.227 1.380 ( -1.867 -4.107 0.000) 4.512 1.474 ( -1.925 -0.382 0.000) 1.963 1.491 ( 0.546 -1.977 0.000) 2.051 1.499 ( -3.383 -2.535 0.000) 4.227 1.503 ( 4.957 -2.318 -0.000) 5.472 1.520 ( -3.565 -2.131 -0.000) 4.154 1.585 ( -0.677 -4.454 0.000) 4.505 1.636 ( -4.323 -0.033 0.000) 4.323 1.667 ( -5.652 -1.705 0.000) 5.903 1.704 ( -4.092 2.691 0.000) 4.897 1.742 ( -2.560 0.556 0.000) 2.620 1.778 ( -2.317 2.274 0.000) 3.247 1.806 ( 0.913 3.985 0.000) 4.089 1.834 ( -0.049 3.486 -0.000) 3.486 1.857 ( -3.948 0.523 0.000) 3.982 1.873 ( -0.610 -0.181 0.000) 0.636 1.874 ( -5.935 0.943 -0.000) 6.010 1.908 ( -0.624 -2.418 0.000) 2.498 1.949 ( 0.659 0.361 0.000) 0.751 1.963 ( 3.928 -1.251 0.000) 4.123 1.983 ( 0.314 4.520 -0.000) 4.531 2.013 ( 1.634 -1.680 0.000) 2.344 2.064 ( 2.904 -0.173 0.000) 2.909 2.092 ( 0.169 -0.176 0.000) 0.244 2.114 ( 0.453 1.743 0.000) 1.801 2.116 ( 1.770 -0.522 -0.000) 1.846 2.144 ( -1.219 -0.880 0.000) 1.503 2.236 ( -0.327 0.468 0.000) 0.571 2.250 ( 1.209 5.693 0.000) 5.820 2.263 ( -3.272 3.299 0.000) 4.647 2.269 ( -0.221 2.751 0.000) 2.760 2.270 ( 2.952 -0.876 -0.000) 3.079 2.329 ( -0.750 2.245 0.000) 2.367 2.357 ( 5.607 -3.176 0.000) 6.444 2.365 ( 1.410 0.056 -0.000) 1.411 2.380 ( 3.662 4.344 0.000) 5.682 2.395 ( 1.127 -2.172 0.000) 2.447 2.451 ( 1.245 1.729 0.000) 2.130 2.460 ( -3.747 -7.286 -0.000) 8.193 2.474 ( 1.631 -4.348 0.000) 4.644 2.513 ( 2.354 -1.485 0.000) 2.783 2.541 ( 3.893 -3.866 0.000) 5.487 2.589 ( 5.403 -4.433 0.000) 6.989 2.623 ( 0.413 -1.768 0.000) 1.816 2.641 ( 1.061 -3.934 0.000) 4.075 2.691 ( 0.536 3.546 -0.000) 3.586 2.716 ( 1.948 1.146 0.000) 2.260 2.743 ( 3.859 -0.121 -0.000) 3.861 2.772 ( 3.486 -1.512 -0.000) 3.800 2.774 ( 0.487 4.301 0.000) 4.329 2.835 ( -3.708 -0.742 0.000) 3.782 2.857 ( -1.395 0.458 0.000) 1.468 2.863 ( -3.833 3.447 -0.000) 5.155 2.898 ( 2.756 1.919 0.000) 3.359 2.923 ( -3.014 -3.382 0.000) 4.530 2.939 ( -2.235 -1.681 0.000) 2.797 2.957 ( 0.173 4.527 0.000) 4.531 2.979 ( -6.415 4.369 -0.000) 7.761 3.006 ( 0.062 -4.542 0.000) 4.543 3.049 ( 1.274 -3.468 -0.000) 3.695 3.064 ( -6.005 -1.927 0.000) 6.307 3.090 ( 0.270 0.280 0.000) 0.389 3.101 ( -0.473 1.213 0.000) 1.302 3.101 ( -1.100 0.380 -0.000) 1.164 3.118 ( -3.065 1.277 0.000) 3.321 3.147 ( -0.890 -3.519 0.000) 3.629 3.159 ( -0.572 2.371 0.000) 2.439 3.171 ( -2.805 2.210 0.000) 3.571 3.256 ( -0.480 2.138 0.000) 2.191 3.276 ( 1.231 -1.149 0.000) 1.684 3.304 ( 2.877 3.566 0.000) 4.582 3.321 ( -2.665 3.560 -0.000) 4.447 3.330 ( 0.301 3.446 -0.000) 3.460 3.370 ( -0.111 0.507 -0.000) 0.519 3.399 ( 2.230 0.025 0.000) 2.230 3.405 ( -2.554 -4.384 -0.000) 5.073 3.411 ( 0.811 -0.028 0.000) 0.812 3.457 ( -4.427 -5.756 0.000) 7.262 3.485 ( 3.331 -7.764 0.000) 8.448 3.503 ( -0.859 -0.759 -0.000) 1.146 3.553 ( -0.810 4.500 0.000) 4.572 3.556 ( 0.078 2.144 -0.000) 2.146 3.573 ( 1.612 2.318 0.000) 2.823 3.576 ( 1.361 -1.836 -0.000) 2.285 3.631 ( 0.154 0.082 0.000) 0.175 3.642 ( -2.366 -2.091 0.000) 3.158 3.654 ( 0.268 -1.606 0.000) 1.628 3.703 ( 0.846 2.869 0.000) 2.991 3.721 ( 1.294 3.344 0.000) 3.586 3.748 ( 0.416 -0.395 0.000) 0.574 3.775 ( -0.189 0.489 0.000) 0.524 3.788 ( 1.265 -0.818 0.000) 1.506 3.804 ( 0.993 0.174 0.000) 1.008 3.814 ( -2.943 -1.801 0.000) 3.450 3.849 ( 1.568 3.882 0.000) 4.187 3.880 ( 1.167 0.608 0.000) 1.316 3.895 ( -1.458 -4.217 -0.000) 4.462 3.951 ( 1.400 -1.508 0.000) 2.058 3.955 ( 1.079 -0.262 0.000) 1.110 3.976 ( 1.012 1.349 -0.000) 1.686 3.994 ( 1.548 -0.139 0.000) 1.554 4.009 ( -1.228 0.076 -0.000) 1.230 4.058 ( -0.658 -4.290 0.000) 4.340 4.135 ( 2.608 3.119 0.000) 4.066 4.150 ( 2.279 1.410 -0.000) 2.680 4.177 ( 0.106 3.039 0.000) 3.041 4.178 ( 2.811 -0.771 0.000) 2.915 4.202 ( 0.346 -2.781 0.000) 2.802 4.219 ( -1.312 3.766 0.000) 3.988 4.226 ( -0.692 2.550 -0.000) 2.642 4.253 ( -0.337 -3.228 0.000) 3.246 4.290 ( -1.285 -3.198 0.000) 3.447 4.306 ( 0.284 -2.175 0.000) 2.194 4.323 ( 0.939 -0.202 0.000) 0.961 4.336 ( 1.141 -0.935 0.000) 1.475 4.360 ( 1.141 1.458 -0.000) 1.851 4.393 ( 0.279 -1.068 0.000) 1.103 4.412 ( -0.269 2.094 0.000) 2.112 4.426 ( -0.680 0.970 0.000) 1.185 4.485 ( -1.052 0.756 0.000) 1.296 4.491 ( -1.312 0.450 0.000) 1.387 4.503 ( 2.917 0.789 0.000) 3.022 4.538 ( 1.299 -1.316 0.000) 1.849 4.589 ( 0.594 -0.241 0.000) 0.641 4.606 ( -1.165 -0.804 0.000) 1.416 4.617 ( 1.217 1.822 -0.000) 2.191 4.636 ( -2.140 4.282 0.000) 4.787 4.647 ( 0.919 -0.879 0.000) 1.271 4.699 ( -2.725 4.607 0.000) 5.353 4.744 ( -3.148 -4.797 0.000) 5.738 4.774 ( -3.839 -2.228 0.000) 4.439 4.854 ( -0.169 1.624 0.000) 1.633 4.883 ( 2.510 2.126 0.000) 3.289 4.886 ( -1.761 -1.432 0.000) 2.269 4.940 ( 0.368 -2.688 0.000) 2.713 5.317 ( 0.560 0.143 0.000) 0.578 5.319 ( 0.418 -0.097 0.000) 0.429 5.412 ( -2.062 0.207 0.000) 2.072 5.416 ( -2.013 -0.153 0.000) 2.018 5.529 ( 0.307 0.335 0.000) 0.455 5.533 ( 0.180 -0.003 0.000) 0.180 5.583 ( 0.707 0.620 0.000) 0.940 5.597 ( 0.240 -0.546 0.000) 0.597 5.759 ( 0.846 0.059 0.000) 0.848 5.761 ( 0.788 -0.135 0.000) 0.800 5.905 ( 2.350 0.578 0.000) 2.420 5.926 ( 1.453 -1.246 0.000) 1.914 6.013 ( -1.859 0.756 0.000) 2.007 6.024 ( -1.854 -0.345 0.000) 1.886 6.153 ( -1.113 1.877 0.000) 2.182 6.205 ( -3.438 -2.687 0.000) 4.364 6.734 ( 0.958 0.736 0.000) 1.208 6.750 ( 1.590 -0.751 0.000) 1.759 6.826 ( -2.639 2.968 0.000) 3.972 6.895 ( -4.138 -2.994 0.000) 5.108 7.021 ( -0.368 -0.064 0.000) 0.373 7.023 ( -0.466 -0.186 0.000) 0.502 7.048 ( 0.142 0.054 0.000) 0.152 7.050 ( 0.071 -0.080 0.000) 0.107 7.242 ( 0.541 0.437 0.000) 0.695 7.252 ( 0.179 -0.485 0.000) 0.517 7.358 ( 0.302 0.670 0.000) 0.735 7.373 ( -0.350 -0.655 0.000) 0.742 7.395 ( 1.905 0.519 0.000) 1.975 7.408 ( 1.408 -0.656 0.000) 1.554 7.459 ( -0.145 0.593 0.000) 0.610 7.472 ( -0.808 -0.525 0.000) 0.963 ======================= Grid point 59 (24/24) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 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 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 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.331 5.284 0.000) 5.294 0.609 ( 0.331 5.284 0.000) 5.294 1.050 ( -0.625 -1.008 0.000) 1.187 1.050 ( 0.625 -1.008 0.000) 1.187 1.139 ( -3.086 -1.150 0.000) 3.293 1.139 ( 3.086 -1.150 0.000) 3.293 1.186 ( -2.001 3.916 0.000) 4.398 1.186 ( 2.001 3.916 0.000) 4.398 1.252 ( -2.207 1.596 0.000) 2.724 1.252 ( 2.207 1.596 -0.000) 2.724 1.306 ( -4.784 -3.110 0.000) 5.707 1.306 ( 4.784 -3.110 0.000) 5.707 1.395 ( -4.694 0.555 0.000) 4.727 1.395 ( 4.694 0.555 0.000) 4.727 1.439 ( -2.768 -1.803 -0.000) 3.303 1.439 ( 2.768 -1.803 0.000) 3.303 1.523 ( -3.226 -3.078 0.000) 4.459 1.523 ( 3.226 -3.078 0.000) 4.459 1.528 ( -4.601 0.958 -0.000) 4.699 1.528 ( 4.601 0.958 -0.000) 4.699 1.588 ( -0.466 -1.349 0.000) 1.427 1.588 ( 0.466 -1.349 0.000) 1.427 1.691 ( -2.112 0.942 0.000) 2.312 1.691 ( 2.112 0.942 0.000) 2.312 1.760 ( -2.342 -2.399 0.000) 3.352 1.760 ( 2.342 -2.399 0.000) 3.352 1.794 ( -1.702 -0.289 0.000) 1.726 1.794 ( 1.702 -0.289 0.000) 1.726 1.850 ( -3.190 -0.331 0.000) 3.207 1.850 ( 3.190 -0.331 0.000) 3.207 1.951 ( -2.747 3.153 0.000) 4.182 1.951 ( 2.747 3.153 0.000) 4.182 2.025 ( -1.049 -0.666 0.000) 1.243 2.025 ( 1.049 -0.666 0.000) 1.243 2.043 ( -3.760 2.385 0.000) 4.453 2.043 ( 3.760 2.385 0.000) 4.453 2.124 ( -1.353 2.808 0.000) 3.117 2.124 ( 1.353 2.808 0.000) 3.117 2.124 ( -2.068 -2.798 -0.000) 3.479 2.124 ( 2.068 -2.798 -0.000) 3.479 2.205 ( -0.379 3.100 0.000) 3.123 2.205 ( 0.379 3.100 0.000) 3.123 2.251 ( -2.984 0.611 0.000) 3.045 2.251 ( 2.984 0.611 0.000) 3.045 2.356 ( -4.318 -2.563 0.000) 5.021 2.356 ( 4.318 -2.563 0.000) 5.021 2.378 ( -2.473 2.029 0.000) 3.198 2.378 ( 2.473 2.029 0.000) 3.198 2.434 ( -1.168 -3.858 0.000) 4.031 2.434 ( 1.168 -3.858 0.000) 4.031 2.441 ( -1.711 3.841 0.000) 4.205 2.441 ( 1.711 3.841 0.000) 4.205 2.565 ( -5.131 -6.202 0.000) 8.049 2.565 ( 5.131 -6.202 0.000) 8.049 2.589 ( -3.292 -0.010 0.000) 3.293 2.589 ( 3.292 -0.010 0.000) 3.293 2.692 ( -4.912 3.246 0.000) 5.888 2.692 ( 4.912 3.246 0.000) 5.888 2.702 ( -4.571 -3.496 -0.000) 5.754 2.702 ( 4.571 -3.496 0.000) 5.754 2.754 ( -7.717 -2.060 -0.000) 7.988 2.754 ( 7.717 -2.060 0.000) 7.988 2.800 ( -3.750 3.513 0.000) 5.138 2.800 ( 3.750 3.513 0.000) 5.138 2.826 ( -2.837 1.009 0.000) 3.012 2.826 ( 2.837 1.009 0.000) 3.012 2.864 ( -3.726 1.065 0.000) 3.876 2.864 ( 3.726 1.065 0.000) 3.876 2.933 ( -4.658 -3.812 0.000) 6.019 2.933 ( 4.658 -3.812 0.000) 6.019 2.969 ( -2.776 2.925 0.000) 4.033 2.969 ( 2.776 2.925 0.000) 4.033 3.012 ( -2.089 1.064 0.000) 2.345 3.012 ( 2.089 1.064 0.000) 2.345 3.080 ( -0.314 -0.392 0.000) 0.503 3.080 ( 0.314 -0.392 0.000) 0.503 3.122 ( -0.864 2.362 -0.000) 2.515 3.122 ( 0.864 2.362 0.000) 2.515 3.137 ( -0.153 -4.844 0.000) 4.846 3.137 ( 0.153 -4.844 -0.000) 4.846 3.196 ( -3.669 3.511 0.000) 5.078 3.196 ( 3.669 3.511 0.000) 5.078 3.293 ( -0.974 -0.358 0.000) 1.038 3.293 ( 0.974 -0.358 0.000) 1.038 3.343 ( -2.949 -3.373 0.000) 4.480 3.343 ( 2.949 -3.373 0.000) 4.480 3.350 ( -0.950 2.082 -0.000) 2.289 3.350 ( 0.950 2.082 -0.000) 2.289 3.458 ( -2.952 -1.703 -0.000) 3.408 3.458 ( 2.952 -1.703 -0.000) 3.408 3.470 ( -3.743 0.329 0.000) 3.758 3.470 ( 3.743 0.329 0.000) 3.758 3.514 ( -5.233 2.542 0.000) 5.817 3.514 ( 5.233 2.542 0.000) 5.817 3.573 ( -2.412 2.176 -0.000) 3.249 3.573 ( 2.412 2.176 -0.000) 3.249 3.602 ( -1.525 -2.226 0.000) 2.698 3.602 ( 1.525 -2.226 0.000) 2.698 3.635 ( -3.671 -0.367 -0.000) 3.689 3.635 ( 3.671 -0.367 -0.000) 3.689 3.724 ( -2.277 2.162 0.000) 3.140 3.724 ( 2.277 2.162 0.000) 3.140 3.767 ( -2.381 -0.072 0.000) 2.382 3.767 ( 2.381 -0.072 0.000) 2.382 3.770 ( -0.534 -1.652 -0.000) 1.737 3.770 ( 0.534 -1.652 -0.000) 1.737 3.847 ( -2.166 -5.287 0.000) 5.714 3.847 ( 2.166 -5.287 0.000) 5.714 3.890 ( -1.033 2.969 0.000) 3.144 3.890 ( 1.033 2.969 0.000) 3.144 3.965 ( -0.701 -0.697 0.000) 0.988 3.965 ( 0.701 -0.697 0.000) 0.988 3.994 ( -0.655 0.920 0.000) 1.129 3.994 ( 0.655 0.920 0.000) 1.129 4.033 ( -1.651 -2.985 -0.000) 3.411 4.033 ( 1.651 -2.985 -0.000) 3.411 4.175 ( -0.477 2.579 0.000) 2.623 4.175 ( 0.477 2.579 0.000) 2.623 4.194 ( -1.403 0.000 0.000) 1.403 4.194 ( 1.403 0.000 0.000) 1.403 4.213 ( -0.600 1.994 0.000) 2.082 4.213 ( 0.600 1.994 0.000) 2.082 4.243 ( -2.379 -1.178 0.000) 2.654 4.243 ( 2.379 -1.178 0.000) 2.654 4.275 ( -2.921 0.473 0.000) 2.959 4.275 ( 2.921 0.473 0.000) 2.959 4.346 ( -0.747 -1.024 0.000) 1.267 4.346 ( 0.747 -1.024 0.000) 1.267 4.389 ( -0.909 0.981 0.000) 1.337 4.389 ( 0.909 0.981 0.000) 1.337 4.414 ( -0.401 1.510 0.000) 1.563 4.414 ( 0.401 1.510 0.000) 1.563 4.470 ( -0.203 0.867 0.000) 0.891 4.470 ( 0.203 0.867 0.000) 0.891 4.548 ( -1.095 -0.159 0.000) 1.107 4.548 ( 1.095 -0.159 0.000) 1.107 4.589 ( -0.127 0.824 0.000) 0.834 4.589 ( 0.127 0.824 0.000) 0.834 4.646 ( -1.564 1.784 0.000) 2.372 4.646 ( 1.564 1.784 0.000) 2.372 4.655 ( -4.143 -3.446 0.000) 5.388 4.655 ( 4.143 -3.446 -0.000) 5.388 4.697 ( -2.973 -1.087 0.000) 3.166 4.697 ( 2.973 -1.087 0.000) 3.166 4.858 ( -0.713 0.473 0.000) 0.855 4.858 ( 0.713 0.473 0.000) 0.855 4.928 ( -1.506 -0.199 0.000) 1.520 4.928 ( 1.506 -0.199 0.000) 1.520 5.325 ( -0.040 0.055 0.000) 0.068 5.325 ( 0.040 0.055 0.000) 0.068 5.388 ( -0.203 -0.031 0.000) 0.206 5.388 ( 0.203 -0.031 0.000) 0.206 5.534 ( -0.148 0.340 0.000) 0.371 5.534 ( 0.148 0.340 0.000) 0.371 5.597 ( -0.392 -0.129 0.000) 0.413 5.597 ( 0.392 -0.129 0.000) 0.413 5.770 ( -0.068 -0.022 0.000) 0.071 5.770 ( 0.068 -0.022 0.000) 0.071 5.958 ( -1.099 -0.233 0.000) 1.123 5.958 ( 1.099 -0.233 0.000) 1.123 5.977 ( -1.230 -0.124 0.000) 1.236 5.977 ( 1.230 -0.124 0.000) 1.236 6.149 ( -1.274 -0.042 0.000) 1.274 6.149 ( 1.274 -0.042 0.000) 1.274 6.765 ( -1.727 1.087 0.000) 2.040 6.765 ( 1.727 1.087 0.000) 2.040 6.810 ( -3.027 -1.095 0.000) 3.219 6.810 ( 3.027 -1.095 0.000) 3.219 7.018 ( -0.081 -0.017 0.000) 0.083 7.018 ( 0.081 -0.017 0.000) 0.083 7.051 ( -0.037 -0.011 0.000) 0.038 7.051 ( 0.037 -0.011 0.000) 0.038 7.252 ( -0.292 0.066 0.000) 0.300 7.252 ( 0.292 0.066 0.000) 0.300 7.365 ( -0.381 -0.105 0.000) 0.395 7.365 ( 0.381 -0.105 0.000) 0.395 7.429 ( -0.374 0.070 0.000) 0.380 7.429 ( 0.374 0.070 0.000) 0.380 7.452 ( -0.311 -0.129 0.000) 0.337 7.452 ( 0.311 -0.129 0.000) 0.337 =================== 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 3/12960 10.0 15.877 7.939 8.808 0.000 0.000 -0.000 3/12960 20.0 4.189 2.719 3.211 0.000 0.000 -0.000 3/12960 30.0 2.283 1.598 1.892 0.000 0.000 -0.000 3/12960 40.0 1.557 1.135 1.334 0.000 0.000 -0.000 3/12960 50.0 1.184 0.887 1.033 0.000 0.000 -0.000 3/12960 60.0 0.959 0.733 0.846 0.000 0.000 -0.000 3/12960 70.0 0.807 0.626 0.719 0.000 0.000 -0.000 3/12960 80.0 0.699 0.548 0.626 0.000 0.000 -0.000 3/12960 90.0 0.617 0.487 0.555 0.000 0.000 -0.000 3/12960 100.0 0.553 0.439 0.499 0.000 0.000 -0.000 3/12960 110.0 0.501 0.400 0.454 0.000 0.000 -0.000 3/12960 120.0 0.458 0.367 0.416 0.000 0.000 -0.000 3/12960 130.0 0.422 0.339 0.385 0.000 0.000 -0.000 3/12960 140.0 0.392 0.316 0.357 0.000 0.000 -0.000 3/12960 150.0 0.365 0.295 0.334 0.000 0.000 -0.000 3/12960 160.0 0.342 0.277 0.313 0.000 0.000 -0.000 3/12960 170.0 0.322 0.261 0.295 0.000 0.000 -0.000 3/12960 180.0 0.304 0.246 0.279 0.000 0.000 -0.000 3/12960 190.0 0.288 0.234 0.264 0.000 0.000 -0.000 3/12960 200.0 0.274 0.222 0.251 0.000 0.000 -0.000 3/12960 210.0 0.261 0.212 0.239 0.000 0.000 -0.000 3/12960 220.0 0.249 0.202 0.229 0.000 0.000 -0.000 3/12960 230.0 0.238 0.193 0.219 0.000 0.000 -0.000 3/12960 240.0 0.228 0.186 0.210 0.000 0.000 -0.000 3/12960 250.0 0.219 0.178 0.201 0.000 0.000 -0.000 3/12960 260.0 0.210 0.171 0.194 0.000 0.000 -0.000 3/12960 270.0 0.203 0.165 0.187 0.000 0.000 -0.000 3/12960 280.0 0.195 0.159 0.180 0.000 0.000 -0.000 3/12960 290.0 0.189 0.154 0.174 0.000 0.000 -0.000 3/12960 300.0 0.182 0.149 0.168 0.000 0.000 -0.000 3/12960 310.0 0.177 0.144 0.163 0.000 0.000 -0.000 3/12960 320.0 0.171 0.140 0.158 0.000 0.000 -0.000 3/12960 330.0 0.166 0.135 0.153 0.000 0.000 -0.000 3/12960 340.0 0.161 0.131 0.149 0.000 0.000 -0.000 3/12960 350.0 0.156 0.128 0.144 0.000 0.000 -0.000 3/12960 360.0 0.152 0.124 0.140 0.000 0.000 -0.000 3/12960 370.0 0.148 0.121 0.137 0.000 0.000 -0.000 3/12960 380.0 0.144 0.118 0.133 0.000 0.000 -0.000 3/12960 390.0 0.140 0.115 0.130 0.000 0.000 -0.000 3/12960 400.0 0.137 0.112 0.126 0.000 0.000 -0.000 3/12960 410.0 0.134 0.109 0.123 0.000 0.000 -0.000 3/12960 420.0 0.130 0.107 0.120 0.000 0.000 -0.000 3/12960 430.0 0.127 0.104 0.118 0.000 0.000 -0.000 3/12960 440.0 0.125 0.102 0.115 0.000 0.000 -0.000 3/12960 450.0 0.122 0.099 0.113 0.000 0.000 -0.000 3/12960 460.0 0.119 0.097 0.110 0.000 0.000 -0.000 3/12960 470.0 0.117 0.095 0.108 0.000 0.000 -0.000 3/12960 480.0 0.114 0.093 0.106 0.000 0.000 -0.000 3/12960 490.0 0.112 0.091 0.103 0.000 0.000 -0.000 3/12960 500.0 0.110 0.090 0.101 0.000 0.000 -0.000 3/12960 510.0 0.108 0.088 0.099 0.000 0.000 -0.000 3/12960 520.0 0.105 0.086 0.097 0.000 0.000 -0.000 3/12960 530.0 0.103 0.085 0.096 0.000 0.000 -0.000 3/12960 540.0 0.102 0.083 0.094 0.000 0.000 -0.000 3/12960 550.0 0.100 0.081 0.092 0.000 0.000 -0.000 3/12960 560.0 0.098 0.080 0.091 0.000 0.000 -0.000 3/12960 570.0 0.096 0.079 0.089 0.000 0.000 -0.000 3/12960 580.0 0.095 0.077 0.087 0.000 0.000 -0.000 3/12960 590.0 0.093 0.076 0.086 0.000 0.000 -0.000 3/12960 600.0 0.091 0.075 0.085 0.000 0.000 -0.000 3/12960 610.0 0.090 0.074 0.083 0.000 0.000 -0.000 3/12960 620.0 0.089 0.072 0.082 0.000 0.000 -0.000 3/12960 630.0 0.087 0.071 0.081 0.000 0.000 -0.000 3/12960 640.0 0.086 0.070 0.079 0.000 0.000 -0.000 3/12960 650.0 0.084 0.069 0.078 0.000 0.000 -0.000 3/12960 660.0 0.083 0.068 0.077 0.000 0.000 -0.000 3/12960 670.0 0.082 0.067 0.076 0.000 0.000 -0.000 3/12960 680.0 0.081 0.066 0.075 0.000 0.000 -0.000 3/12960 690.0 0.080 0.065 0.074 0.000 0.000 -0.000 3/12960 700.0 0.078 0.064 0.073 0.000 0.000 -0.000 3/12960 710.0 0.077 0.063 0.072 0.000 0.000 -0.000 3/12960 720.0 0.076 0.062 0.071 0.000 0.000 -0.000 3/12960 730.0 0.075 0.061 0.070 0.000 0.000 -0.000 3/12960 740.0 0.074 0.061 0.069 0.000 0.000 -0.000 3/12960 750.0 0.073 0.060 0.068 0.000 0.000 -0.000 3/12960 760.0 0.072 0.059 0.067 0.000 0.000 -0.000 3/12960 770.0 0.071 0.058 0.066 0.000 0.000 -0.000 3/12960 780.0 0.070 0.058 0.065 0.000 0.000 -0.000 3/12960 790.0 0.070 0.057 0.064 0.000 0.000 -0.000 3/12960 800.0 0.069 0.056 0.064 0.000 0.000 -0.000 3/12960 810.0 0.068 0.055 0.063 0.000 0.000 -0.000 3/12960 820.0 0.067 0.055 0.062 0.000 0.000 -0.000 3/12960 830.0 0.066 0.054 0.061 0.000 0.000 -0.000 3/12960 840.0 0.065 0.053 0.060 0.000 0.000 -0.000 3/12960 850.0 0.065 0.053 0.060 0.000 0.000 -0.000 3/12960 860.0 0.064 0.052 0.059 0.000 0.000 -0.000 3/12960 870.0 0.063 0.052 0.058 0.000 0.000 -0.000 3/12960 880.0 0.062 0.051 0.058 0.000 0.000 -0.000 3/12960 890.0 0.062 0.050 0.057 0.000 0.000 -0.000 3/12960 900.0 0.061 0.050 0.056 0.000 0.000 -0.000 3/12960 910.0 0.060 0.049 0.056 0.000 0.000 -0.000 3/12960 920.0 0.060 0.049 0.055 0.000 0.000 -0.000 3/12960 930.0 0.059 0.048 0.055 0.000 0.000 -0.000 3/12960 940.0 0.058 0.048 0.054 0.000 0.000 -0.000 3/12960 950.0 0.058 0.047 0.054 0.000 0.000 -0.000 3/12960 960.0 0.057 0.047 0.053 0.000 0.000 -0.000 3/12960 970.0 0.057 0.046 0.052 0.000 0.000 -0.000 3/12960 980.0 0.056 0.046 0.052 0.000 0.000 -0.000 3/12960 990.0 0.056 0.045 0.051 0.000 0.000 -0.000 3/12960 1000.0 0.055 0.045 0.051 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m436.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:20:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|