----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.571988455000000 5.571988455000000 4.747308205000000 b 5.571988455000000 -5.571988455000000 4.747308205000000 c 5.571988455000000 5.571988455000000 -4.747308205000000 Atomic positions (fractional): *1 Sr 0.51999383475479 0.85158564392842 0.83058300121090 87.620 2 Sr 0.31058916645611 0.48000616524521 0.33159180917363 87.620 3 Sr 0.68941083354389 0.51999383475479 0.66840819082637 87.620 4 Sr 0.02100264271752 0.68941083354389 0.16941699878910 87.620 5 Sr 0.85158564392842 0.02100264271752 0.33159180917364 87.620 6 Sr 0.14841435607158 0.97899735728248 0.66840819082637 87.620 7 Sr 0.48000616524521 0.14841435607158 0.16941699878910 87.620 8 Sr 0.97899735728248 0.31058916645611 0.83058300121090 87.620 *9 Si 0.31649508702120 0.40297718357587 0.71947227059707 28.085 10 Si 0.40297718357587 0.68350491297880 0.08648209655467 28.085 11 Si 0.59702281642413 0.31649508702120 0.91351790344533 28.085 12 Si 0.68350491297880 0.59702281642413 0.28052772940293 28.085 *13 Cl 0.74942600187455 0.89981114918338 0.64923715105793 35.453 *14 Cl 0.20618758230820 0.20618758230820 0.00000000000000 35.453 15 Cl 0.89981114918338 0.25057399812545 0.15038514730883 35.453 16 Cl 0.79381241769180 0.79381241769180 0.00000000000000 35.453 17 Cl 0.10018885081662 0.74942600187455 0.84961485269117 35.453 *18 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 19 Cl 0.25057399812545 0.10018885081662 0.35076284894207 35.453 20 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 *21 O 0.33424381419216 0.55112433499854 0.88536814919070 15.999 *22 O 0.89470999672491 0.77747355961538 0.37567932906859 15.999 23 O 0.40179423054679 0.51903066765632 0.62432067093141 15.999 24 O 0.66575618580784 0.44887566500146 0.11463185080930 15.999 25 O 0.22252644038462 0.59820576945321 0.11723643710953 15.999 26 O 0.10529000327509 0.22252644038462 0.62432067093141 15.999 27 O 0.77747355961538 0.40179423054679 0.88276356289047 15.999 28 O 0.48096933234368 0.10529000327509 0.88276356289047 15.999 29 O 0.51903066765632 0.89470999672491 0.11723643710953 15.999 30 O 0.55112433499854 0.66575618580784 0.21688052080638 15.999 31 O 0.44887566500146 0.33424381419216 0.78311947919362 15.999 32 O 0.59820576945321 0.48096933234368 0.37567932906859 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.143976909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.143976909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.494616410000001 Atomic positions (fractional): *1 Sr 0.08108740519226 0.74949559601863 0.77049823873615 87.620 > 1 2 Sr 0.75050440398137 0.58108740519226 0.72950176126385 87.620 > 2 3 Sr 0.74949559601863 0.91891259480774 0.77049823873615 87.620 > 3 4 Sr 0.91891259480774 0.25050440398137 0.77049823873615 87.620 > 4 5 Sr 0.25050440398137 0.08108740519226 0.77049823873615 87.620 > 5 6 Sr 0.24949559601863 0.41891259480774 0.72950176126385 87.620 > 6 7 Sr 0.41891259480774 0.75050440398137 0.72950176126385 87.620 > 7 8 Sr 0.58108740519226 0.24949559601863 0.72950176126385 87.620 > 8 9 Sr 0.58108740519226 0.24949559601863 0.27049823873615 87.620 > 1 10 Sr 0.25050440398137 0.08108740519226 0.22950176126384 87.620 > 2 11 Sr 0.24949559601863 0.41891259480774 0.27049823873615 87.620 > 3 12 Sr 0.41891259480774 0.75050440398137 0.27049823873615 87.620 > 4 13 Sr 0.75050440398137 0.58108740519226 0.27049823873615 87.620 > 5 14 Sr 0.74949559601863 0.91891259480774 0.22950176126384 87.620 > 6 15 Sr 0.91891259480774 0.25050440398137 0.22950176126384 87.620 > 7 16 Sr 0.08108740519226 0.74949559601863 0.22950176126384 87.620 > 8 *17 Si 0.40297718357587 0.31649508702120 0.00000000000000 28.085 > 9 18 Si 0.18350491297880 0.90297718357587 0.50000000000000 28.085 > 10 19 Si 0.31649508702120 0.59702281642413 0.00000000000000 28.085 > 11 20 Si 0.09702281642413 0.18350491297880 0.50000000000000 28.085 > 12 21 Si 0.90297718357587 0.81649508702120 0.50000000000000 28.085 > 9 22 Si 0.68350491297880 0.40297718357587 0.00000000000000 28.085 > 10 23 Si 0.81649508702120 0.09702281642413 0.50000000000000 28.085 > 11 24 Si 0.59702281642413 0.68350491297880 0.00000000000000 28.085 > 12 *25 Cl 0.39981114918338 0.24942600187455 0.50000000000000 35.453 > 13 *26 Cl 0.00000000000000 0.00000000000000 0.20618758230820 35.453 > 14 27 Cl 0.75057399812545 0.39981114918338 0.50000000000000 35.453 > 15 28 Cl 0.00000000000000 0.00000000000000 0.79381241769180 35.453 > 16 29 Cl 0.74942600187455 0.10018885081662 0.00000000000000 35.453 > 17 *30 Cl 0.00000000000000 0.50000000000000 0.75000000000000 35.453 > 18 31 Cl 0.10018885081662 0.25057399812545 0.00000000000000 35.453 > 19 32 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 20 33 Cl 0.89981114918338 0.74942600187455 0.00000000000000 35.453 > 13 34 Cl 0.50000000000000 0.50000000000000 0.70618758230820 35.453 > 14 35 Cl 0.25057399812545 0.89981114918338 0.00000000000000 35.453 > 15 36 Cl 0.50000000000000 0.50000000000000 0.29381241769180 35.453 > 16 37 Cl 0.24942600187455 0.60018885081662 0.50000000000000 35.453 > 17 38 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 18 39 Cl 0.60018885081662 0.75057399812545 0.50000000000000 35.453 > 19 40 Cl 0.00000000000000 0.50000000000000 0.25000000000000 35.453 > 20 *41 O 0.55112433499854 0.33424381419216 0.00000000000000 15.999 > 21 *42 O 0.12922144597953 0.24645788308906 0.64825211363585 15.999 > 22 43 O 0.37077855402047 0.25354211691094 0.14825211363585 15.999 > 23 44 O 0.94887566500146 0.16575618580784 0.50000000000000 15.999 > 24 45 O 0.24645788308906 0.87077855402047 0.35174788636415 15.999 > 25 46 O 0.37077855402047 0.25354211691094 0.85174788636415 15.999 > 26 47 O 0.25354211691094 0.62922144597953 0.14825211363585 15.999 > 27 48 O 0.25354211691094 0.62922144597953 0.85174788636415 15.999 > 28 49 O 0.24645788308906 0.87077855402047 0.64825211363585 15.999 > 29 50 O 0.16575618580784 0.05112433499854 0.50000000000000 15.999 > 30 51 O 0.33424381419216 0.44887566500146 0.00000000000000 15.999 > 31 52 O 0.12922144597953 0.24645788308906 0.35174788636415 15.999 > 32 53 O 0.05112433499854 0.83424381419216 0.50000000000000 15.999 > 21 54 O 0.62922144597953 0.74645788308906 0.14825211363585 15.999 > 22 55 O 0.87077855402047 0.75354211691094 0.64825211363585 15.999 > 23 56 O 0.44887566500146 0.66575618580784 0.00000000000000 15.999 > 24 57 O 0.74645788308906 0.37077855402047 0.85174788636415 15.999 > 25 58 O 0.87077855402047 0.75354211691094 0.35174788636415 15.999 > 26 59 O 0.75354211691094 0.12922144597953 0.64825211363585 15.999 > 27 60 O 0.75354211691094 0.12922144597953 0.35174788636415 15.999 > 28 61 O 0.74645788308906 0.37077855402047 0.14825211363585 15.999 > 29 62 O 0.66575618580784 0.55112433499854 0.00000000000000 15.999 > 30 63 O 0.83424381419216 0.94887566500146 0.50000000000000 15.999 > 31 64 O 0.62922144597953 0.74645788308906 0.85174788636415 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.143976909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.143976909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.989232820000002 Atomic positions (fractional): *1 Sr 0.08108740519226 0.74949559601863 0.38524911936808 87.620 > 1 2 Sr 0.08108740519226 0.74949559601863 0.88524911936808 87.620 > 1 3 Sr 0.75050440398137 0.58108740519226 0.36475088063192 87.620 > 2 4 Sr 0.75050440398137 0.58108740519226 0.86475088063192 87.620 > 2 5 Sr 0.74949559601863 0.91891259480774 0.38524911936808 87.620 > 3 6 Sr 0.74949559601863 0.91891259480774 0.88524911936808 87.620 > 3 7 Sr 0.91891259480774 0.25050440398137 0.38524911936808 87.620 > 4 8 Sr 0.91891259480774 0.25050440398137 0.88524911936808 87.620 > 4 9 Sr 0.25050440398137 0.08108740519226 0.38524911936808 87.620 > 5 10 Sr 0.25050440398137 0.08108740519226 0.88524911936808 87.620 > 5 11 Sr 0.24949559601863 0.41891259480774 0.36475088063192 87.620 > 6 12 Sr 0.24949559601863 0.41891259480774 0.86475088063192 87.620 > 6 13 Sr 0.41891259480774 0.75050440398137 0.36475088063192 87.620 > 7 14 Sr 0.41891259480774 0.75050440398137 0.86475088063192 87.620 > 7 15 Sr 0.58108740519226 0.24949559601863 0.36475088063192 87.620 > 8 16 Sr 0.58108740519226 0.24949559601863 0.86475088063192 87.620 > 8 17 Sr 0.58108740519226 0.24949559601863 0.13524911936808 87.620 > 1 18 Sr 0.58108740519226 0.24949559601863 0.63524911936808 87.620 > 1 19 Sr 0.25050440398137 0.08108740519226 0.11475088063192 87.620 > 2 20 Sr 0.25050440398137 0.08108740519226 0.61475088063192 87.620 > 2 21 Sr 0.24949559601863 0.41891259480774 0.13524911936808 87.620 > 3 22 Sr 0.24949559601863 0.41891259480774 0.63524911936808 87.620 > 3 23 Sr 0.41891259480774 0.75050440398137 0.13524911936808 87.620 > 4 24 Sr 0.41891259480774 0.75050440398137 0.63524911936808 87.620 > 4 25 Sr 0.75050440398137 0.58108740519226 0.13524911936808 87.620 > 5 26 Sr 0.75050440398137 0.58108740519226 0.63524911936808 87.620 > 5 27 Sr 0.74949559601863 0.91891259480774 0.11475088063192 87.620 > 6 28 Sr 0.74949559601863 0.91891259480774 0.61475088063192 87.620 > 6 29 Sr 0.91891259480774 0.25050440398137 0.11475088063192 87.620 > 7 30 Sr 0.91891259480774 0.25050440398137 0.61475088063192 87.620 > 7 31 Sr 0.08108740519226 0.74949559601863 0.11475088063192 87.620 > 8 32 Sr 0.08108740519226 0.74949559601863 0.61475088063192 87.620 > 8 *33 Si 0.40297718357587 0.31649508702120 0.00000000000000 28.085 > 9 34 Si 0.40297718357587 0.31649508702120 0.50000000000000 28.085 > 9 35 Si 0.18350491297880 0.90297718357587 0.25000000000000 28.085 > 10 36 Si 0.18350491297880 0.90297718357587 0.75000000000000 28.085 > 10 37 Si 0.31649508702120 0.59702281642413 0.00000000000000 28.085 > 11 38 Si 0.31649508702120 0.59702281642413 0.50000000000000 28.085 > 11 39 Si 0.09702281642413 0.18350491297880 0.25000000000000 28.085 > 12 40 Si 0.09702281642413 0.18350491297880 0.75000000000000 28.085 > 12 41 Si 0.90297718357587 0.81649508702120 0.25000000000000 28.085 > 9 42 Si 0.90297718357587 0.81649508702120 0.75000000000000 28.085 > 9 43 Si 0.68350491297880 0.40297718357587 0.00000000000000 28.085 > 10 44 Si 0.68350491297880 0.40297718357587 0.50000000000000 28.085 > 10 45 Si 0.81649508702120 0.09702281642413 0.25000000000000 28.085 > 11 46 Si 0.81649508702120 0.09702281642413 0.75000000000000 28.085 > 11 47 Si 0.59702281642413 0.68350491297880 0.00000000000000 28.085 > 12 48 Si 0.59702281642413 0.68350491297880 0.50000000000000 28.085 > 12 *49 Cl 0.39981114918338 0.24942600187455 0.25000000000000 35.453 > 13 50 Cl 0.39981114918338 0.24942600187455 0.75000000000000 35.453 > 13 *51 Cl 0.00000000000000 0.00000000000000 0.10309379115410 35.453 > 14 52 Cl 0.00000000000000 0.00000000000000 0.60309379115410 35.453 > 14 53 Cl 0.75057399812545 0.39981114918338 0.25000000000000 35.453 > 15 54 Cl 0.75057399812545 0.39981114918338 0.75000000000000 35.453 > 15 55 Cl 0.00000000000000 0.00000000000000 0.39690620884590 35.453 > 16 56 Cl 0.00000000000000 0.00000000000000 0.89690620884590 35.453 > 16 57 Cl 0.74942600187455 0.10018885081662 0.00000000000000 35.453 > 17 58 Cl 0.74942600187455 0.10018885081662 0.50000000000000 35.453 > 17 *59 Cl 0.00000000000000 0.50000000000000 0.37500000000000 35.453 > 18 60 Cl 0.00000000000000 0.50000000000000 0.87500000000000 35.453 > 18 61 Cl 0.10018885081662 0.25057399812545 0.00000000000000 35.453 > 19 62 Cl 0.10018885081662 0.25057399812545 0.50000000000000 35.453 > 19 63 Cl 0.50000000000000 0.00000000000000 0.37500000000000 35.453 > 20 64 Cl 0.50000000000000 0.00000000000000 0.87500000000000 35.453 > 20 65 Cl 0.89981114918338 0.74942600187455 0.00000000000000 35.453 > 13 66 Cl 0.89981114918338 0.74942600187455 0.50000000000000 35.453 > 13 67 Cl 0.50000000000000 0.50000000000000 0.35309379115410 35.453 > 14 68 Cl 0.50000000000000 0.50000000000000 0.85309379115410 35.453 > 14 69 Cl 0.25057399812545 0.89981114918338 0.00000000000000 35.453 > 15 70 Cl 0.25057399812545 0.89981114918338 0.50000000000000 35.453 > 15 71 Cl 0.50000000000000 0.50000000000000 0.14690620884590 35.453 > 16 72 Cl 0.50000000000000 0.50000000000000 0.64690620884590 35.453 > 16 73 Cl 0.24942600187455 0.60018885081662 0.25000000000000 35.453 > 17 74 Cl 0.24942600187455 0.60018885081662 0.75000000000000 35.453 > 17 75 Cl 0.50000000000000 0.00000000000000 0.12500000000000 35.453 > 18 76 Cl 0.50000000000000 0.00000000000000 0.62500000000000 35.453 > 18 77 Cl 0.60018885081662 0.75057399812545 0.25000000000000 35.453 > 19 78 Cl 0.60018885081662 0.75057399812545 0.75000000000000 35.453 > 19 79 Cl 0.00000000000000 0.50000000000000 0.12500000000000 35.453 > 20 80 Cl 0.00000000000000 0.50000000000000 0.62500000000000 35.453 > 20 *81 O 0.55112433499854 0.33424381419216 0.00000000000000 15.999 > 21 82 O 0.55112433499854 0.33424381419216 0.50000000000000 15.999 > 21 *83 O 0.12922144597953 0.24645788308906 0.32412605681793 15.999 > 22 84 O 0.12922144597953 0.24645788308906 0.82412605681793 15.999 > 22 85 O 0.37077855402047 0.25354211691094 0.07412605681793 15.999 > 23 86 O 0.37077855402047 0.25354211691094 0.57412605681793 15.999 > 23 87 O 0.94887566500146 0.16575618580784 0.25000000000000 15.999 > 24 88 O 0.94887566500146 0.16575618580784 0.75000000000000 15.999 > 24 89 O 0.24645788308906 0.87077855402047 0.17587394318207 15.999 > 25 90 O 0.24645788308906 0.87077855402047 0.67587394318207 15.999 > 25 91 O 0.37077855402047 0.25354211691094 0.42587394318207 15.999 > 26 92 O 0.37077855402047 0.25354211691094 0.92587394318207 15.999 > 26 93 O 0.25354211691094 0.62922144597953 0.07412605681793 15.999 > 27 94 O 0.25354211691094 0.62922144597953 0.57412605681793 15.999 > 27 95 O 0.25354211691094 0.62922144597953 0.42587394318207 15.999 > 28 96 O 0.25354211691094 0.62922144597953 0.92587394318207 15.999 > 28 97 O 0.24645788308906 0.87077855402047 0.32412605681793 15.999 > 29 98 O 0.24645788308906 0.87077855402047 0.82412605681793 15.999 > 29 99 O 0.16575618580784 0.05112433499854 0.25000000000000 15.999 > 30 100 O 0.16575618580784 0.05112433499854 0.75000000000000 15.999 > 30 101 O 0.33424381419216 0.44887566500146 0.00000000000000 15.999 > 31 102 O 0.33424381419216 0.44887566500146 0.50000000000000 15.999 > 31 103 O 0.12922144597953 0.24645788308906 0.17587394318207 15.999 > 32 104 O 0.12922144597953 0.24645788308906 0.67587394318207 15.999 > 32 105 O 0.05112433499854 0.83424381419216 0.25000000000000 15.999 > 21 106 O 0.05112433499854 0.83424381419216 0.75000000000000 15.999 > 21 107 O 0.62922144597953 0.74645788308906 0.07412605681793 15.999 > 22 108 O 0.62922144597953 0.74645788308906 0.57412605681793 15.999 > 22 109 O 0.87077855402047 0.75354211691094 0.32412605681793 15.999 > 23 110 O 0.87077855402047 0.75354211691094 0.82412605681793 15.999 > 23 111 O 0.44887566500146 0.66575618580784 0.00000000000000 15.999 > 24 112 O 0.44887566500146 0.66575618580784 0.50000000000000 15.999 > 24 113 O 0.74645788308906 0.37077855402047 0.42587394318207 15.999 > 25 114 O 0.74645788308906 0.37077855402047 0.92587394318207 15.999 > 25 115 O 0.87077855402047 0.75354211691094 0.17587394318207 15.999 > 26 116 O 0.87077855402047 0.75354211691094 0.67587394318207 15.999 > 26 117 O 0.75354211691094 0.12922144597953 0.32412605681793 15.999 > 27 118 O 0.75354211691094 0.12922144597953 0.82412605681793 15.999 > 27 119 O 0.75354211691094 0.12922144597953 0.17587394318207 15.999 > 28 120 O 0.75354211691094 0.12922144597953 0.67587394318207 15.999 > 28 121 O 0.74645788308906 0.37077855402047 0.07412605681793 15.999 > 29 122 O 0.74645788308906 0.37077855402047 0.57412605681793 15.999 > 29 123 O 0.66575618580784 0.55112433499854 0.00000000000000 15.999 > 30 124 O 0.66575618580784 0.55112433499854 0.50000000000000 15.999 > 30 125 O 0.83424381419216 0.94887566500146 0.25000000000000 15.999 > 31 126 O 0.83424381419216 0.94887566500146 0.75000000000000 15.999 > 31 127 O 0.62922144597953 0.74645788308906 0.42587394318207 15.999 > 32 128 O 0.62922144597953 0.74645788308906 0.92587394318207 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1164927 0.0000004 0.0000000 -0.0000004 3.1164927 0.0000000 0.0000000 0.0000000 3.0181519 -------------------------- Born effective charges -------------------------- 1 Sr 2.6480998 -0.1325564 0.0186442 -0.1276221 2.5933312 -0.0959735 0.0347088 -0.1439872 2.3164824 2 Sr 2.5933312 0.1276221 -0.0959735 0.1325564 2.6480998 -0.0186442 -0.1439872 -0.0347088 2.3164824 3 Sr 2.5933312 0.1276221 -0.0959735 0.1325564 2.6480998 -0.0186442 -0.1439872 -0.0347088 2.3164824 4 Sr 2.6480998 -0.1325564 -0.0186442 -0.1276221 2.5933312 0.0959735 -0.0347088 0.1439872 2.3164824 5 Sr 2.5933312 0.1276221 0.0959735 0.1325564 2.6480998 0.0186442 0.1439872 0.0347088 2.3164824 6 Sr 2.5933312 0.1276221 0.0959735 0.1325564 2.6480998 0.0186442 0.1439872 0.0347088 2.3164824 7 Sr 2.6480998 -0.1325564 0.0186442 -0.1276221 2.5933312 -0.0959735 0.0347088 -0.1439872 2.3164824 8 Sr 2.6480998 -0.1325564 -0.0186442 -0.1276221 2.5933312 0.0959735 -0.0347088 0.1439872 2.3164824 9 Si 3.2964879 0.1183231 -0.0000000 0.0500245 2.9288113 0.0000000 0.0000000 -0.0000000 3.2989993 10 Si 2.9288113 -0.0500245 -0.0000000 -0.1183231 3.2964879 0.0000000 0.0000000 -0.0000000 3.2989993 11 Si 2.9288113 -0.0500245 -0.0000000 -0.1183231 3.2964879 0.0000000 0.0000000 -0.0000000 3.2989993 12 Si 3.2964879 0.1183231 -0.0000000 0.0500245 2.9288113 0.0000000 0.0000000 -0.0000000 3.2989993 13 Cl -1.3051814 0.0386645 -0.0000000 0.0104653 -0.9651739 0.0000000 0.0000000 -0.0000000 -1.4347750 14 Cl -1.3999881 -0.0132184 -0.0000000 0.0132184 -1.3999881 0.0000000 0.0000000 -0.0000000 -0.7312281 15 Cl -0.9651739 -0.0104653 -0.0000000 -0.0386645 -1.3051814 0.0000000 0.0000000 -0.0000000 -1.4347750 16 Cl -1.3999881 -0.0132184 -0.0000000 0.0132184 -1.3999881 0.0000000 0.0000000 -0.0000000 -0.7312281 17 Cl -0.9651739 -0.0104653 -0.0000000 -0.0386645 -1.3051814 0.0000000 0.0000000 -0.0000000 -1.4347750 18 Cl -1.4968235 0.0003414 -0.0000000 -0.0003414 -1.4968235 0.0000000 0.0000000 -0.0000000 -0.6501516 19 Cl -1.3051814 0.0386645 -0.0000000 0.0104653 -0.9651739 0.0000000 0.0000000 -0.0000000 -1.4347750 20 Cl -1.4968235 0.0003414 -0.0000000 -0.0003414 -1.4968235 0.0000000 0.0000000 -0.0000000 -0.6501516 21 O -2.9109440 -0.4835318 -0.0000000 -0.4308185 -1.3184118 0.0000000 0.0000000 -0.0000000 -1.6142610 22 O -1.8105839 -0.1940671 -0.1276000 -0.1835476 -1.8452353 -0.3517047 -0.1224648 -0.3040692 -2.0961191 23 O -1.8105839 -0.1940671 0.1276000 -0.1835476 -1.8452353 0.3517047 0.1224648 0.3040692 -2.0961191 24 O -2.9109440 -0.4835318 -0.0000000 -0.4308185 -1.3184118 0.0000000 0.0000000 -0.0000000 -1.6142610 25 O -1.8452353 0.1835476 0.3517047 0.1940671 -1.8105839 -0.1276000 0.3040692 -0.1224648 -2.0961191 26 O -1.8105839 -0.1940671 -0.1276000 -0.1835476 -1.8452353 -0.3517047 -0.1224648 -0.3040692 -2.0961191 27 O -1.8452353 0.1835476 0.3517047 0.1940671 -1.8105839 -0.1276000 0.3040692 -0.1224648 -2.0961191 28 O -1.8452353 0.1835476 -0.3517047 0.1940671 -1.8105839 0.1276000 -0.3040692 0.1224648 -2.0961191 29 O -1.8452353 0.1835476 -0.3517047 0.1940671 -1.8105839 0.1276000 -0.3040692 0.1224648 -2.0961191 30 O -1.3184118 0.4308185 -0.0000000 0.4835318 -2.9109440 0.0000000 0.0000000 -0.0000000 -1.6142610 31 O -1.3184118 0.4308185 -0.0000000 0.4835318 -2.9109440 0.0000000 0.0000000 -0.0000000 -1.6142610 32 O -1.8105839 -0.1940671 0.1276000 -0.1835476 -1.8452353 0.3517047 0.1224648 0.3040692 -2.0961191 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 21120/21120 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2398 Number of blocks in projector: 2398 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 936 Use submatrix version of eigh solver. (1) Block: 500 / 936 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 936 / 936 (1) 428 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 604 Use submatrix version of eigh solver. (1) Block: 500 / 604 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 604 / 604 (1) 94 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 550 Use submatrix version of eigh solver. (1) Block: 550 / 550 (2) Block: 250 / 550 (2) 239 eigenvectors found. (2) Block: 500 / 550 (2) 240 eigenvectors found. (2) Block: 550 / 550 (2) 43 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 539 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 308 Use standard eigh solver. Tree of FC basis block matrices: - (2398, 2360), data: False |-- (308, 301), data: True |-- (550, 539), data: False |-- (550, 539), data: False |-- (550, 17), data: (550, 28) @ (28, 17) |-- (50, 43), data: True |-- (250, 240), data: True |-- (250, 239), data: True |-- (604, 592), data: False |-- (604, 10), data: (604, 22) @ (22, 10) |-- (104, 94), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (936, 928), data: False |-- (936, 8), data: (936, 16) @ (16, 8) |-- (436, 428), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.877 Solver_block: 200 / 480 - Time: 0.800 Solver_block: 300 / 480 - Time: 0.789 Solver_block: 400 / 480 - Time: 0.781 Solver_block: 480 / 480 - Time: 0.657 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.993 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 21120/21120 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2398 Number of blocks in projector: 2398 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 936 Use submatrix version of eigh solver. (1) Block: 500 / 936 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 936 / 936 (1) 428 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 604 Use submatrix version of eigh solver. (1) Block: 500 / 604 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 604 / 604 (1) 94 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 550 Use submatrix version of eigh solver. (1) Block: 550 / 550 (2) Block: 250 / 550 (2) 239 eigenvectors found. (2) Block: 500 / 550 (2) 240 eigenvectors found. (2) Block: 550 / 550 (2) 43 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 539 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 308 Use standard eigh solver. Tree of FC basis block matrices: - (2398, 2360), data: False |-- (308, 301), data: True |-- (550, 539), data: False |-- (550, 539), data: False |-- (550, 17), data: (550, 28) @ (28, 17) |-- (50, 43), data: True |-- (250, 240), data: True |-- (250, 239), data: True |-- (604, 592), data: False |-- (604, 10), data: (604, 22) @ (22, 10) |-- (104, 94), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (936, 928), data: False |-- (936, 8), data: (936, 16) @ (16, 8) |-- (436, 428), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:24:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:24:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.571988455000000 5.571988455000000 4.747308205000000 b 5.571988455000000 -5.571988455000000 4.747308205000000 c 5.571988455000000 5.571988455000000 -4.747308205000000 Atomic positions (fractional): 1 Sr 0.51999383475479 0.85158564392842 0.83058300121090 87.620 2 Sr 0.31058916645611 0.48000616524521 0.33159180917363 87.620 3 Sr 0.68941083354389 0.51999383475479 0.66840819082637 87.620 4 Sr 0.02100264271752 0.68941083354389 0.16941699878910 87.620 5 Sr 0.85158564392842 0.02100264271752 0.33159180917364 87.620 6 Sr 0.14841435607158 0.97899735728248 0.66840819082637 87.620 7 Sr 0.48000616524521 0.14841435607158 0.16941699878910 87.620 8 Sr 0.97899735728248 0.31058916645611 0.83058300121090 87.620 9 Si 0.31649508702120 0.40297718357587 0.71947227059707 28.085 10 Si 0.40297718357587 0.68350491297880 0.08648209655467 28.085 11 Si 0.59702281642413 0.31649508702120 0.91351790344533 28.085 12 Si 0.68350491297880 0.59702281642413 0.28052772940293 28.085 13 Cl 0.74942600187455 0.89981114918338 0.64923715105793 35.453 14 Cl 0.20618758230820 0.20618758230820 0.00000000000000 35.453 15 Cl 0.89981114918338 0.25057399812545 0.15038514730883 35.453 16 Cl 0.79381241769180 0.79381241769180 0.00000000000000 35.453 17 Cl 0.10018885081662 0.74942600187455 0.84961485269117 35.453 18 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 19 Cl 0.25057399812545 0.10018885081662 0.35076284894207 35.453 20 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 21 O 0.33424381419216 0.55112433499854 0.88536814919070 15.999 22 O 0.89470999672491 0.77747355961538 0.37567932906859 15.999 23 O 0.40179423054679 0.51903066765632 0.62432067093141 15.999 24 O 0.66575618580784 0.44887566500146 0.11463185080930 15.999 25 O 0.22252644038462 0.59820576945321 0.11723643710953 15.999 26 O 0.10529000327509 0.22252644038462 0.62432067093141 15.999 27 O 0.77747355961538 0.40179423054679 0.88276356289047 15.999 28 O 0.48096933234368 0.10529000327509 0.88276356289047 15.999 29 O 0.51903066765632 0.89470999672491 0.11723643710953 15.999 30 O 0.55112433499854 0.66575618580784 0.21688052080638 15.999 31 O 0.44887566500146 0.33424381419216 0.78311947919362 15.999 32 O 0.59820576945321 0.48096933234368 0.37567932906859 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.143976909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.143976909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.989232820000002 Atomic positions (fractional): 1 Sr 0.08108740519226 0.74949559601863 0.38524911936808 87.620 > 1 2 Sr 0.08108740519226 0.74949559601863 0.88524911936808 87.620 > 1 3 Sr 0.75050440398137 0.58108740519226 0.36475088063192 87.620 > 3 4 Sr 0.75050440398137 0.58108740519226 0.86475088063192 87.620 > 3 5 Sr 0.74949559601863 0.91891259480774 0.38524911936808 87.620 > 5 6 Sr 0.74949559601863 0.91891259480774 0.88524911936808 87.620 > 5 7 Sr 0.91891259480774 0.25050440398137 0.38524911936808 87.620 > 7 8 Sr 0.91891259480774 0.25050440398137 0.88524911936808 87.620 > 7 9 Sr 0.25050440398137 0.08108740519226 0.38524911936808 87.620 > 9 10 Sr 0.25050440398137 0.08108740519226 0.88524911936808 87.620 > 9 11 Sr 0.24949559601863 0.41891259480774 0.36475088063192 87.620 > 11 12 Sr 0.24949559601863 0.41891259480774 0.86475088063192 87.620 > 11 13 Sr 0.41891259480774 0.75050440398137 0.36475088063192 87.620 > 13 14 Sr 0.41891259480774 0.75050440398137 0.86475088063192 87.620 > 13 15 Sr 0.58108740519226 0.24949559601863 0.36475088063192 87.620 > 15 16 Sr 0.58108740519226 0.24949559601863 0.86475088063192 87.620 > 15 17 Sr 0.58108740519226 0.24949559601863 0.13524911936808 87.620 > 1 18 Sr 0.58108740519226 0.24949559601863 0.63524911936808 87.620 > 1 19 Sr 0.25050440398137 0.08108740519226 0.11475088063192 87.620 > 3 20 Sr 0.25050440398137 0.08108740519226 0.61475088063192 87.620 > 3 21 Sr 0.24949559601863 0.41891259480774 0.13524911936808 87.620 > 5 22 Sr 0.24949559601863 0.41891259480774 0.63524911936808 87.620 > 5 23 Sr 0.41891259480774 0.75050440398137 0.13524911936808 87.620 > 7 24 Sr 0.41891259480774 0.75050440398137 0.63524911936808 87.620 > 7 25 Sr 0.75050440398137 0.58108740519226 0.13524911936808 87.620 > 9 26 Sr 0.75050440398137 0.58108740519226 0.63524911936808 87.620 > 9 27 Sr 0.74949559601863 0.91891259480774 0.11475088063192 87.620 > 11 28 Sr 0.74949559601863 0.91891259480774 0.61475088063192 87.620 > 11 29 Sr 0.91891259480774 0.25050440398137 0.11475088063192 87.620 > 13 30 Sr 0.91891259480774 0.25050440398137 0.61475088063192 87.620 > 13 31 Sr 0.08108740519226 0.74949559601863 0.11475088063192 87.620 > 15 32 Sr 0.08108740519226 0.74949559601863 0.61475088063192 87.620 > 15 33 Si 0.40297718357587 0.31649508702120 0.00000000000000 28.085 > 33 34 Si 0.40297718357587 0.31649508702120 0.50000000000000 28.085 > 33 35 Si 0.18350491297880 0.90297718357587 0.25000000000000 28.085 > 35 36 Si 0.18350491297880 0.90297718357587 0.75000000000000 28.085 > 35 37 Si 0.31649508702120 0.59702281642413 0.00000000000000 28.085 > 37 38 Si 0.31649508702120 0.59702281642413 0.50000000000000 28.085 > 37 39 Si 0.09702281642413 0.18350491297880 0.25000000000000 28.085 > 39 40 Si 0.09702281642413 0.18350491297880 0.75000000000000 28.085 > 39 41 Si 0.90297718357587 0.81649508702120 0.25000000000000 28.085 > 33 42 Si 0.90297718357587 0.81649508702120 0.75000000000000 28.085 > 33 43 Si 0.68350491297880 0.40297718357587 0.00000000000000 28.085 > 35 44 Si 0.68350491297880 0.40297718357587 0.50000000000000 28.085 > 35 45 Si 0.81649508702120 0.09702281642413 0.25000000000000 28.085 > 37 46 Si 0.81649508702120 0.09702281642413 0.75000000000000 28.085 > 37 47 Si 0.59702281642413 0.68350491297880 0.00000000000000 28.085 > 39 48 Si 0.59702281642413 0.68350491297880 0.50000000000000 28.085 > 39 49 Cl 0.39981114918338 0.24942600187455 0.25000000000000 35.453 > 49 50 Cl 0.39981114918338 0.24942600187455 0.75000000000000 35.453 > 49 51 Cl 0.00000000000000 0.00000000000000 0.10309379115410 35.453 > 51 52 Cl 0.00000000000000 0.00000000000000 0.60309379115410 35.453 > 51 53 Cl 0.75057399812545 0.39981114918338 0.25000000000000 35.453 > 53 54 Cl 0.75057399812545 0.39981114918338 0.75000000000000 35.453 > 53 55 Cl 0.00000000000000 0.00000000000000 0.39690620884590 35.453 > 55 56 Cl 0.00000000000000 0.00000000000000 0.89690620884590 35.453 > 55 57 Cl 0.74942600187455 0.10018885081662 0.00000000000000 35.453 > 57 58 Cl 0.74942600187455 0.10018885081662 0.50000000000000 35.453 > 57 59 Cl 0.00000000000000 0.50000000000000 0.37500000000000 35.453 > 59 60 Cl 0.00000000000000 0.50000000000000 0.87500000000000 35.453 > 59 61 Cl 0.10018885081662 0.25057399812545 0.00000000000000 35.453 > 61 62 Cl 0.10018885081662 0.25057399812545 0.50000000000000 35.453 > 61 63 Cl 0.50000000000000 0.00000000000000 0.37500000000000 35.453 > 63 64 Cl 0.50000000000000 0.00000000000000 0.87500000000000 35.453 > 63 65 Cl 0.89981114918338 0.74942600187455 0.00000000000000 35.453 > 49 66 Cl 0.89981114918338 0.74942600187455 0.50000000000000 35.453 > 49 67 Cl 0.50000000000000 0.50000000000000 0.35309379115410 35.453 > 51 68 Cl 0.50000000000000 0.50000000000000 0.85309379115410 35.453 > 51 69 Cl 0.25057399812545 0.89981114918338 0.00000000000000 35.453 > 53 70 Cl 0.25057399812545 0.89981114918338 0.50000000000000 35.453 > 53 71 Cl 0.50000000000000 0.50000000000000 0.14690620884590 35.453 > 55 72 Cl 0.50000000000000 0.50000000000000 0.64690620884590 35.453 > 55 73 Cl 0.24942600187455 0.60018885081662 0.25000000000000 35.453 > 57 74 Cl 0.24942600187455 0.60018885081662 0.75000000000000 35.453 > 57 75 Cl 0.50000000000000 0.00000000000000 0.12500000000000 35.453 > 59 76 Cl 0.50000000000000 0.00000000000000 0.62500000000000 35.453 > 59 77 Cl 0.60018885081662 0.75057399812545 0.25000000000000 35.453 > 61 78 Cl 0.60018885081662 0.75057399812545 0.75000000000000 35.453 > 61 79 Cl 0.00000000000000 0.50000000000000 0.12500000000000 35.453 > 63 80 Cl 0.00000000000000 0.50000000000000 0.62500000000000 35.453 > 63 81 O 0.55112433499854 0.33424381419216 0.00000000000000 15.999 > 81 82 O 0.55112433499854 0.33424381419216 0.50000000000000 15.999 > 81 83 O 0.12922144597953 0.24645788308906 0.32412605681793 15.999 > 83 84 O 0.12922144597953 0.24645788308906 0.82412605681793 15.999 > 83 85 O 0.37077855402047 0.25354211691094 0.07412605681793 15.999 > 85 86 O 0.37077855402047 0.25354211691094 0.57412605681793 15.999 > 85 87 O 0.94887566500146 0.16575618580784 0.25000000000000 15.999 > 87 88 O 0.94887566500146 0.16575618580784 0.75000000000000 15.999 > 87 89 O 0.24645788308906 0.87077855402047 0.17587394318207 15.999 > 89 90 O 0.24645788308906 0.87077855402047 0.67587394318207 15.999 > 89 91 O 0.37077855402047 0.25354211691094 0.42587394318207 15.999 > 91 92 O 0.37077855402047 0.25354211691094 0.92587394318207 15.999 > 91 93 O 0.25354211691094 0.62922144597953 0.07412605681793 15.999 > 93 94 O 0.25354211691094 0.62922144597953 0.57412605681793 15.999 > 93 95 O 0.25354211691094 0.62922144597953 0.42587394318207 15.999 > 95 96 O 0.25354211691094 0.62922144597953 0.92587394318207 15.999 > 95 97 O 0.24645788308906 0.87077855402047 0.32412605681793 15.999 > 97 98 O 0.24645788308906 0.87077855402047 0.82412605681793 15.999 > 97 99 O 0.16575618580784 0.05112433499854 0.25000000000000 15.999 > 99 100 O 0.16575618580784 0.05112433499854 0.75000000000000 15.999 > 99 101 O 0.33424381419216 0.44887566500146 0.00000000000000 15.999 > 101 102 O 0.33424381419216 0.44887566500146 0.50000000000000 15.999 > 101 103 O 0.12922144597953 0.24645788308906 0.17587394318207 15.999 > 103 104 O 0.12922144597953 0.24645788308906 0.67587394318207 15.999 > 103 105 O 0.05112433499854 0.83424381419216 0.25000000000000 15.999 > 81 106 O 0.05112433499854 0.83424381419216 0.75000000000000 15.999 > 81 107 O 0.62922144597953 0.74645788308906 0.07412605681793 15.999 > 83 108 O 0.62922144597953 0.74645788308906 0.57412605681793 15.999 > 83 109 O 0.87077855402047 0.75354211691094 0.32412605681793 15.999 > 85 110 O 0.87077855402047 0.75354211691094 0.82412605681793 15.999 > 85 111 O 0.44887566500146 0.66575618580784 0.00000000000000 15.999 > 87 112 O 0.44887566500146 0.66575618580784 0.50000000000000 15.999 > 87 113 O 0.74645788308906 0.37077855402047 0.42587394318207 15.999 > 89 114 O 0.74645788308906 0.37077855402047 0.92587394318207 15.999 > 89 115 O 0.87077855402047 0.75354211691094 0.17587394318207 15.999 > 91 116 O 0.87077855402047 0.75354211691094 0.67587394318207 15.999 > 91 117 O 0.75354211691094 0.12922144597953 0.32412605681793 15.999 > 93 118 O 0.75354211691094 0.12922144597953 0.82412605681793 15.999 > 93 119 O 0.75354211691094 0.12922144597953 0.17587394318207 15.999 > 95 120 O 0.75354211691094 0.12922144597953 0.67587394318207 15.999 > 95 121 O 0.74645788308906 0.37077855402047 0.07412605681793 15.999 > 97 122 O 0.74645788308906 0.37077855402047 0.57412605681793 15.999 > 97 123 O 0.66575618580784 0.55112433499854 0.00000000000000 15.999 > 99 124 O 0.66575618580784 0.55112433499854 0.50000000000000 15.999 > 99 125 O 0.83424381419216 0.94887566500146 0.25000000000000 15.999 > 101 126 O 0.83424381419216 0.94887566500146 0.75000000000000 15.999 > 101 127 O 0.62922144597953 0.74645788308906 0.42587394318207 15.999 > 103 128 O 0.62922144597953 0.74645788308906 0.92587394318207 15.999 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1164927 0.0000004 0.0000000 -0.0000004 3.1164927 0.0000000 0.0000000 0.0000000 3.0181519 -------------------------- Born effective charges -------------------------- 1 Sr 2.6480998 -0.1325564 0.0186442 -0.1276221 2.5933312 -0.0959735 0.0347088 -0.1439872 2.3164824 2 Sr 2.5933312 0.1276221 -0.0959735 0.1325564 2.6480998 -0.0186442 -0.1439872 -0.0347088 2.3164824 3 Sr 2.5933312 0.1276221 -0.0959735 0.1325564 2.6480998 -0.0186442 -0.1439872 -0.0347088 2.3164824 4 Sr 2.6480998 -0.1325564 -0.0186442 -0.1276221 2.5933312 0.0959735 -0.0347088 0.1439872 2.3164824 5 Sr 2.5933312 0.1276221 0.0959735 0.1325564 2.6480998 0.0186442 0.1439872 0.0347088 2.3164824 6 Sr 2.5933312 0.1276221 0.0959735 0.1325564 2.6480998 0.0186442 0.1439872 0.0347088 2.3164824 7 Sr 2.6480998 -0.1325564 0.0186442 -0.1276221 2.5933312 -0.0959735 0.0347088 -0.1439872 2.3164824 8 Sr 2.6480998 -0.1325564 -0.0186442 -0.1276221 2.5933312 0.0959735 -0.0347088 0.1439872 2.3164824 9 Si 3.2964879 0.1183231 -0.0000000 0.0500245 2.9288113 0.0000000 0.0000000 -0.0000000 3.2989993 10 Si 2.9288113 -0.0500245 -0.0000000 -0.1183231 3.2964879 0.0000000 0.0000000 -0.0000000 3.2989993 11 Si 2.9288113 -0.0500245 -0.0000000 -0.1183231 3.2964879 0.0000000 0.0000000 -0.0000000 3.2989993 12 Si 3.2964879 0.1183231 -0.0000000 0.0500245 2.9288113 0.0000000 0.0000000 -0.0000000 3.2989993 13 Cl -1.3051814 0.0386645 -0.0000000 0.0104653 -0.9651739 0.0000000 0.0000000 -0.0000000 -1.4347750 14 Cl -1.3999881 -0.0132184 -0.0000000 0.0132184 -1.3999881 0.0000000 0.0000000 -0.0000000 -0.7312281 15 Cl -0.9651739 -0.0104653 -0.0000000 -0.0386645 -1.3051814 0.0000000 0.0000000 -0.0000000 -1.4347750 16 Cl -1.3999881 -0.0132184 -0.0000000 0.0132184 -1.3999881 0.0000000 0.0000000 -0.0000000 -0.7312281 17 Cl -0.9651739 -0.0104653 -0.0000000 -0.0386645 -1.3051814 0.0000000 0.0000000 -0.0000000 -1.4347750 18 Cl -1.4968235 0.0003414 -0.0000000 -0.0003414 -1.4968235 0.0000000 0.0000000 -0.0000000 -0.6501516 19 Cl -1.3051814 0.0386645 -0.0000000 0.0104653 -0.9651739 0.0000000 0.0000000 -0.0000000 -1.4347750 20 Cl -1.4968235 0.0003414 -0.0000000 -0.0003414 -1.4968235 0.0000000 0.0000000 -0.0000000 -0.6501516 21 O -2.9109440 -0.4835318 -0.0000000 -0.4308185 -1.3184118 0.0000000 0.0000000 -0.0000000 -1.6142610 22 O -1.8105839 -0.1940671 -0.1276000 -0.1835476 -1.8452353 -0.3517047 -0.1224648 -0.3040692 -2.0961191 23 O -1.8105839 -0.1940671 0.1276000 -0.1835476 -1.8452353 0.3517047 0.1224648 0.3040692 -2.0961191 24 O -2.9109440 -0.4835318 -0.0000000 -0.4308185 -1.3184118 0.0000000 0.0000000 -0.0000000 -1.6142610 25 O -1.8452353 0.1835476 0.3517047 0.1940671 -1.8105839 -0.1276000 0.3040692 -0.1224648 -2.0961191 26 O -1.8105839 -0.1940671 -0.1276000 -0.1835476 -1.8452353 -0.3517047 -0.1224648 -0.3040692 -2.0961191 27 O -1.8452353 0.1835476 0.3517047 0.1940671 -1.8105839 -0.1276000 0.3040692 -0.1224648 -2.0961191 28 O -1.8452353 0.1835476 -0.3517047 0.1940671 -1.8105839 0.1276000 -0.3040692 0.1224648 -2.0961191 29 O -1.8452353 0.1835476 -0.3517047 0.1940671 -1.8105839 0.1276000 -0.3040692 0.1224648 -2.0961191 30 O -1.3184118 0.4308185 -0.0000000 0.4835318 -2.9109440 0.0000000 0.0000000 -0.0000000 -1.6142610 31 O -1.3184118 0.4308185 -0.0000000 0.4835318 -2.9109440 0.0000000 0.0000000 -0.0000000 -1.6142610 32 O -1.8105839 -0.1940671 0.1276000 -0.1835476 -1.8452353 0.3517047 0.1224648 0.3040692 -2.0961191 ---------------------------------------------------------------------------- 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[ 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[ 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[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 13:24:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:24:49]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/m (87) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.571988455000000 5.571988455000000 4.747308205000000 b 5.571988455000000 -5.571988455000000 4.747308205000000 c 5.571988455000000 5.571988455000000 -4.747308205000000 Atomic positions (fractional): 1 Sr 0.51999383475479 0.85158564392842 0.83058300121090 87.620 2 Sr 0.31058916645611 0.48000616524521 0.33159180917363 87.620 3 Sr 0.68941083354389 0.51999383475479 0.66840819082637 87.620 4 Sr 0.02100264271752 0.68941083354389 0.16941699878910 87.620 5 Sr 0.85158564392842 0.02100264271752 0.33159180917364 87.620 6 Sr 0.14841435607158 0.97899735728248 0.66840819082637 87.620 7 Sr 0.48000616524521 0.14841435607158 0.16941699878910 87.620 8 Sr 0.97899735728248 0.31058916645611 0.83058300121090 87.620 9 Si 0.31649508702120 0.40297718357587 0.71947227059707 28.085 10 Si 0.40297718357587 0.68350491297880 0.08648209655467 28.085 11 Si 0.59702281642413 0.31649508702120 0.91351790344533 28.085 12 Si 0.68350491297880 0.59702281642413 0.28052772940293 28.085 13 Cl 0.74942600187455 0.89981114918338 0.64923715105793 35.453 14 Cl 0.20618758230820 0.20618758230820 0.00000000000000 35.453 15 Cl 0.89981114918338 0.25057399812545 0.15038514730883 35.453 16 Cl 0.79381241769180 0.79381241769180 0.00000000000000 35.453 17 Cl 0.10018885081662 0.74942600187455 0.84961485269117 35.453 18 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 19 Cl 0.25057399812545 0.10018885081662 0.35076284894207 35.453 20 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 21 O 0.33424381419216 0.55112433499854 0.88536814919070 15.999 22 O 0.89470999672491 0.77747355961538 0.37567932906859 15.999 23 O 0.40179423054679 0.51903066765632 0.62432067093141 15.999 24 O 0.66575618580784 0.44887566500146 0.11463185080930 15.999 25 O 0.22252644038462 0.59820576945321 0.11723643710953 15.999 26 O 0.10529000327509 0.22252644038462 0.62432067093141 15.999 27 O 0.77747355961538 0.40179423054679 0.88276356289047 15.999 28 O 0.48096933234368 0.10529000327509 0.88276356289047 15.999 29 O 0.51903066765632 0.89470999672491 0.11723643710953 15.999 30 O 0.55112433499854 0.66575618580784 0.21688052080638 15.999 31 O 0.44887566500146 0.33424381419216 0.78311947919362 15.999 32 O 0.59820576945321 0.48096933234368 0.37567932906859 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.143976909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.143976909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.989232820000002 Atomic positions (fractional): 1 Sr 0.08108740519226 0.74949559601863 0.38524911936808 87.620 > 1 2 Sr 0.08108740519226 0.74949559601863 0.88524911936808 87.620 > 1 3 Sr 0.75050440398137 0.58108740519226 0.36475088063192 87.620 > 3 4 Sr 0.75050440398137 0.58108740519226 0.86475088063192 87.620 > 3 5 Sr 0.74949559601863 0.91891259480774 0.38524911936808 87.620 > 5 6 Sr 0.74949559601863 0.91891259480774 0.88524911936808 87.620 > 5 7 Sr 0.91891259480774 0.25050440398137 0.38524911936808 87.620 > 7 8 Sr 0.91891259480774 0.25050440398137 0.88524911936808 87.620 > 7 9 Sr 0.25050440398137 0.08108740519226 0.38524911936808 87.620 > 9 10 Sr 0.25050440398137 0.08108740519226 0.88524911936808 87.620 > 9 11 Sr 0.24949559601863 0.41891259480774 0.36475088063192 87.620 > 11 12 Sr 0.24949559601863 0.41891259480774 0.86475088063192 87.620 > 11 13 Sr 0.41891259480774 0.75050440398137 0.36475088063192 87.620 > 13 14 Sr 0.41891259480774 0.75050440398137 0.86475088063192 87.620 > 13 15 Sr 0.58108740519226 0.24949559601863 0.36475088063192 87.620 > 15 16 Sr 0.58108740519226 0.24949559601863 0.86475088063192 87.620 > 15 17 Sr 0.58108740519226 0.24949559601863 0.13524911936808 87.620 > 1 18 Sr 0.58108740519226 0.24949559601863 0.63524911936808 87.620 > 1 19 Sr 0.25050440398137 0.08108740519226 0.11475088063192 87.620 > 3 20 Sr 0.25050440398137 0.08108740519226 0.61475088063192 87.620 > 3 21 Sr 0.24949559601863 0.41891259480774 0.13524911936808 87.620 > 5 22 Sr 0.24949559601863 0.41891259480774 0.63524911936808 87.620 > 5 23 Sr 0.41891259480774 0.75050440398137 0.13524911936808 87.620 > 7 24 Sr 0.41891259480774 0.75050440398137 0.63524911936808 87.620 > 7 25 Sr 0.75050440398137 0.58108740519226 0.13524911936808 87.620 > 9 26 Sr 0.75050440398137 0.58108740519226 0.63524911936808 87.620 > 9 27 Sr 0.74949559601863 0.91891259480774 0.11475088063192 87.620 > 11 28 Sr 0.74949559601863 0.91891259480774 0.61475088063192 87.620 > 11 29 Sr 0.91891259480774 0.25050440398137 0.11475088063192 87.620 > 13 30 Sr 0.91891259480774 0.25050440398137 0.61475088063192 87.620 > 13 31 Sr 0.08108740519226 0.74949559601863 0.11475088063192 87.620 > 15 32 Sr 0.08108740519226 0.74949559601863 0.61475088063192 87.620 > 15 33 Si 0.40297718357587 0.31649508702120 0.00000000000000 28.085 > 33 34 Si 0.40297718357587 0.31649508702120 0.50000000000000 28.085 > 33 35 Si 0.18350491297880 0.90297718357587 0.25000000000000 28.085 > 35 36 Si 0.18350491297880 0.90297718357587 0.75000000000000 28.085 > 35 37 Si 0.31649508702120 0.59702281642413 0.00000000000000 28.085 > 37 38 Si 0.31649508702120 0.59702281642413 0.50000000000000 28.085 > 37 39 Si 0.09702281642413 0.18350491297880 0.25000000000000 28.085 > 39 40 Si 0.09702281642413 0.18350491297880 0.75000000000000 28.085 > 39 41 Si 0.90297718357587 0.81649508702120 0.25000000000000 28.085 > 33 42 Si 0.90297718357587 0.81649508702120 0.75000000000000 28.085 > 33 43 Si 0.68350491297880 0.40297718357587 0.00000000000000 28.085 > 35 44 Si 0.68350491297880 0.40297718357587 0.50000000000000 28.085 > 35 45 Si 0.81649508702120 0.09702281642413 0.25000000000000 28.085 > 37 46 Si 0.81649508702120 0.09702281642413 0.75000000000000 28.085 > 37 47 Si 0.59702281642413 0.68350491297880 0.00000000000000 28.085 > 39 48 Si 0.59702281642413 0.68350491297880 0.50000000000000 28.085 > 39 49 Cl 0.39981114918338 0.24942600187455 0.25000000000000 35.453 > 49 50 Cl 0.39981114918338 0.24942600187455 0.75000000000000 35.453 > 49 51 Cl 0.00000000000000 0.00000000000000 0.10309379115410 35.453 > 51 52 Cl 0.00000000000000 0.00000000000000 0.60309379115410 35.453 > 51 53 Cl 0.75057399812545 0.39981114918338 0.25000000000000 35.453 > 53 54 Cl 0.75057399812545 0.39981114918338 0.75000000000000 35.453 > 53 55 Cl 0.00000000000000 0.00000000000000 0.39690620884590 35.453 > 55 56 Cl 0.00000000000000 0.00000000000000 0.89690620884590 35.453 > 55 57 Cl 0.74942600187455 0.10018885081662 0.00000000000000 35.453 > 57 58 Cl 0.74942600187455 0.10018885081662 0.50000000000000 35.453 > 57 59 Cl 0.00000000000000 0.50000000000000 0.37500000000000 35.453 > 59 60 Cl 0.00000000000000 0.50000000000000 0.87500000000000 35.453 > 59 61 Cl 0.10018885081662 0.25057399812545 0.00000000000000 35.453 > 61 62 Cl 0.10018885081662 0.25057399812545 0.50000000000000 35.453 > 61 63 Cl 0.50000000000000 0.00000000000000 0.37500000000000 35.453 > 63 64 Cl 0.50000000000000 0.00000000000000 0.87500000000000 35.453 > 63 65 Cl 0.89981114918338 0.74942600187455 0.00000000000000 35.453 > 49 66 Cl 0.89981114918338 0.74942600187455 0.50000000000000 35.453 > 49 67 Cl 0.50000000000000 0.50000000000000 0.35309379115410 35.453 > 51 68 Cl 0.50000000000000 0.50000000000000 0.85309379115410 35.453 > 51 69 Cl 0.25057399812545 0.89981114918338 0.00000000000000 35.453 > 53 70 Cl 0.25057399812545 0.89981114918338 0.50000000000000 35.453 > 53 71 Cl 0.50000000000000 0.50000000000000 0.14690620884590 35.453 > 55 72 Cl 0.50000000000000 0.50000000000000 0.64690620884590 35.453 > 55 73 Cl 0.24942600187455 0.60018885081662 0.25000000000000 35.453 > 57 74 Cl 0.24942600187455 0.60018885081662 0.75000000000000 35.453 > 57 75 Cl 0.50000000000000 0.00000000000000 0.12500000000000 35.453 > 59 76 Cl 0.50000000000000 0.00000000000000 0.62500000000000 35.453 > 59 77 Cl 0.60018885081662 0.75057399812545 0.25000000000000 35.453 > 61 78 Cl 0.60018885081662 0.75057399812545 0.75000000000000 35.453 > 61 79 Cl 0.00000000000000 0.50000000000000 0.12500000000000 35.453 > 63 80 Cl 0.00000000000000 0.50000000000000 0.62500000000000 35.453 > 63 81 O 0.55112433499854 0.33424381419216 0.00000000000000 15.999 > 81 82 O 0.55112433499854 0.33424381419216 0.50000000000000 15.999 > 81 83 O 0.12922144597953 0.24645788308906 0.32412605681793 15.999 > 83 84 O 0.12922144597953 0.24645788308906 0.82412605681793 15.999 > 83 85 O 0.37077855402047 0.25354211691094 0.07412605681793 15.999 > 85 86 O 0.37077855402047 0.25354211691094 0.57412605681793 15.999 > 85 87 O 0.94887566500146 0.16575618580784 0.25000000000000 15.999 > 87 88 O 0.94887566500146 0.16575618580784 0.75000000000000 15.999 > 87 89 O 0.24645788308906 0.87077855402047 0.17587394318207 15.999 > 89 90 O 0.24645788308906 0.87077855402047 0.67587394318207 15.999 > 89 91 O 0.37077855402047 0.25354211691094 0.42587394318207 15.999 > 91 92 O 0.37077855402047 0.25354211691094 0.92587394318207 15.999 > 91 93 O 0.25354211691094 0.62922144597953 0.07412605681793 15.999 > 93 94 O 0.25354211691094 0.62922144597953 0.57412605681793 15.999 > 93 95 O 0.25354211691094 0.62922144597953 0.42587394318207 15.999 > 95 96 O 0.25354211691094 0.62922144597953 0.92587394318207 15.999 > 95 97 O 0.24645788308906 0.87077855402047 0.32412605681793 15.999 > 97 98 O 0.24645788308906 0.87077855402047 0.82412605681793 15.999 > 97 99 O 0.16575618580784 0.05112433499854 0.25000000000000 15.999 > 99 100 O 0.16575618580784 0.05112433499854 0.75000000000000 15.999 > 99 101 O 0.33424381419216 0.44887566500146 0.00000000000000 15.999 > 101 102 O 0.33424381419216 0.44887566500146 0.50000000000000 15.999 > 101 103 O 0.12922144597953 0.24645788308906 0.17587394318207 15.999 > 103 104 O 0.12922144597953 0.24645788308906 0.67587394318207 15.999 > 103 105 O 0.05112433499854 0.83424381419216 0.25000000000000 15.999 > 81 106 O 0.05112433499854 0.83424381419216 0.75000000000000 15.999 > 81 107 O 0.62922144597953 0.74645788308906 0.07412605681793 15.999 > 83 108 O 0.62922144597953 0.74645788308906 0.57412605681793 15.999 > 83 109 O 0.87077855402047 0.75354211691094 0.32412605681793 15.999 > 85 110 O 0.87077855402047 0.75354211691094 0.82412605681793 15.999 > 85 111 O 0.44887566500146 0.66575618580784 0.00000000000000 15.999 > 87 112 O 0.44887566500146 0.66575618580784 0.50000000000000 15.999 > 87 113 O 0.74645788308906 0.37077855402047 0.42587394318207 15.999 > 89 114 O 0.74645788308906 0.37077855402047 0.92587394318207 15.999 > 89 115 O 0.87077855402047 0.75354211691094 0.17587394318207 15.999 > 91 116 O 0.87077855402047 0.75354211691094 0.67587394318207 15.999 > 91 117 O 0.75354211691094 0.12922144597953 0.32412605681793 15.999 > 93 118 O 0.75354211691094 0.12922144597953 0.82412605681793 15.999 > 93 119 O 0.75354211691094 0.12922144597953 0.17587394318207 15.999 > 95 120 O 0.75354211691094 0.12922144597953 0.67587394318207 15.999 > 95 121 O 0.74645788308906 0.37077855402047 0.07412605681793 15.999 > 97 122 O 0.74645788308906 0.37077855402047 0.57412605681793 15.999 > 97 123 O 0.66575618580784 0.55112433499854 0.00000000000000 15.999 > 99 124 O 0.66575618580784 0.55112433499854 0.50000000000000 15.999 > 99 125 O 0.83424381419216 0.94887566500146 0.25000000000000 15.999 > 101 126 O 0.83424381419216 0.94887566500146 0.75000000000000 15.999 > 101 127 O 0.62922144597953 0.74645788308906 0.42587394318207 15.999 > 103 128 O 0.62922144597953 0.74645788308906 0.92587394318207 15.999 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1164927 0.0000004 0.0000000 -0.0000004 3.1164927 0.0000000 0.0000000 0.0000000 3.0181519 -------------------------- Born effective charges -------------------------- 1 Sr 2.6480998 -0.1325564 0.0186442 -0.1276221 2.5933312 -0.0959735 0.0347088 -0.1439872 2.3164824 2 Sr 2.5933312 0.1276221 -0.0959735 0.1325564 2.6480998 -0.0186442 -0.1439872 -0.0347088 2.3164824 3 Sr 2.5933312 0.1276221 -0.0959735 0.1325564 2.6480998 -0.0186442 -0.1439872 -0.0347088 2.3164824 4 Sr 2.6480998 -0.1325564 -0.0186442 -0.1276221 2.5933312 0.0959735 -0.0347088 0.1439872 2.3164824 5 Sr 2.5933312 0.1276221 0.0959735 0.1325564 2.6480998 0.0186442 0.1439872 0.0347088 2.3164824 6 Sr 2.5933312 0.1276221 0.0959735 0.1325564 2.6480998 0.0186442 0.1439872 0.0347088 2.3164824 7 Sr 2.6480998 -0.1325564 0.0186442 -0.1276221 2.5933312 -0.0959735 0.0347088 -0.1439872 2.3164824 8 Sr 2.6480998 -0.1325564 -0.0186442 -0.1276221 2.5933312 0.0959735 -0.0347088 0.1439872 2.3164824 9 Si 3.2964879 0.1183231 -0.0000000 0.0500245 2.9288113 0.0000000 0.0000000 -0.0000000 3.2989993 10 Si 2.9288113 -0.0500245 -0.0000000 -0.1183231 3.2964879 0.0000000 0.0000000 -0.0000000 3.2989993 11 Si 2.9288113 -0.0500245 -0.0000000 -0.1183231 3.2964879 0.0000000 0.0000000 -0.0000000 3.2989993 12 Si 3.2964879 0.1183231 -0.0000000 0.0500245 2.9288113 0.0000000 0.0000000 -0.0000000 3.2989993 13 Cl -1.3051814 0.0386645 -0.0000000 0.0104653 -0.9651739 0.0000000 0.0000000 -0.0000000 -1.4347750 14 Cl -1.3999881 -0.0132184 -0.0000000 0.0132184 -1.3999881 0.0000000 0.0000000 -0.0000000 -0.7312281 15 Cl -0.9651739 -0.0104653 -0.0000000 -0.0386645 -1.3051814 0.0000000 0.0000000 -0.0000000 -1.4347750 16 Cl -1.3999881 -0.0132184 -0.0000000 0.0132184 -1.3999881 0.0000000 0.0000000 -0.0000000 -0.7312281 17 Cl -0.9651739 -0.0104653 -0.0000000 -0.0386645 -1.3051814 0.0000000 0.0000000 -0.0000000 -1.4347750 18 Cl -1.4968235 0.0003414 -0.0000000 -0.0003414 -1.4968235 0.0000000 0.0000000 -0.0000000 -0.6501516 19 Cl -1.3051814 0.0386645 -0.0000000 0.0104653 -0.9651739 0.0000000 0.0000000 -0.0000000 -1.4347750 20 Cl -1.4968235 0.0003414 -0.0000000 -0.0003414 -1.4968235 0.0000000 0.0000000 -0.0000000 -0.6501516 21 O -2.9109440 -0.4835318 -0.0000000 -0.4308185 -1.3184118 0.0000000 0.0000000 -0.0000000 -1.6142610 22 O -1.8105839 -0.1940671 -0.1276000 -0.1835476 -1.8452353 -0.3517047 -0.1224648 -0.3040692 -2.0961191 23 O -1.8105839 -0.1940671 0.1276000 -0.1835476 -1.8452353 0.3517047 0.1224648 0.3040692 -2.0961191 24 O -2.9109440 -0.4835318 -0.0000000 -0.4308185 -1.3184118 0.0000000 0.0000000 -0.0000000 -1.6142610 25 O -1.8452353 0.1835476 0.3517047 0.1940671 -1.8105839 -0.1276000 0.3040692 -0.1224648 -2.0961191 26 O -1.8105839 -0.1940671 -0.1276000 -0.1835476 -1.8452353 -0.3517047 -0.1224648 -0.3040692 -2.0961191 27 O -1.8452353 0.1835476 0.3517047 0.1940671 -1.8105839 -0.1276000 0.3040692 -0.1224648 -2.0961191 28 O -1.8452353 0.1835476 -0.3517047 0.1940671 -1.8105839 0.1276000 -0.3040692 0.1224648 -2.0961191 29 O -1.8452353 0.1835476 -0.3517047 0.1940671 -1.8105839 0.1276000 -0.3040692 0.1224648 -2.0961191 30 O -1.3184118 0.4308185 -0.0000000 0.4835318 -2.9109440 0.0000000 0.0000000 -0.0000000 -1.6142610 31 O -1.3184118 0.4308185 -0.0000000 0.4835318 -2.9109440 0.0000000 0.0000000 -0.0000000 -1.6142610 32 O -1.8105839 -0.1940671 0.1276000 -0.1835476 -1.8452353 0.3517047 0.1224648 0.3040692 -2.0961191 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 40 ] Grid generation matrix: [ 0 4 4 ] [ 4 0 4 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 313, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 5.792 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 6.028 ( 0.000 0.000 0.000) 0.000 6.028 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.745 ( 0.000 0.000 0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 7.035 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 8.765 ( 0.000 0.000 0.000) 0.000 8.765 ( 0.000 0.000 0.000) 0.000 9.479 ( 0.000 0.000 0.000) 0.000 10.067 ( 0.000 0.000 0.000) 0.000 10.383 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 10.544 ( 0.000 0.000 0.000) 0.000 10.587 ( 0.000 0.000 0.000) 0.000 10.587 ( 0.000 0.000 0.000) 0.000 11.657 ( 0.000 0.000 0.000) 0.000 11.926 ( 0.000 0.000 0.000) 0.000 12.485 ( 0.000 0.000 0.000) 0.000 12.564 ( 0.000 0.000 0.000) 0.000 13.108 ( 0.000 0.000 0.000) 0.000 13.174 ( 0.000 0.000 0.000) 0.000 13.174 ( 0.000 0.000 0.000) 0.000 13.952 ( 0.000 0.000 0.000) 0.000 13.952 ( 0.000 0.000 0.000) 0.000 15.269 ( 0.000 0.000 0.000) 0.000 15.650 ( 0.000 0.000 0.000) 0.000 18.177 ( 0.000 0.000 0.000) 0.000 18.177 ( 0.000 0.000 0.000) 0.000 21.064 ( 0.000 0.000 0.000) 0.000 25.952 ( 0.000 0.000 0.000) 0.000 26.597 ( 0.000 0.000 0.000) 0.000 26.597 ( 0.000 0.000 0.000) 0.000 27.930 ( 0.000 0.000 0.000) 0.000 29.131 ( 0.000 0.000 0.000) 0.000 29.756 ( 0.000 0.000 0.000) 0.000 29.889 ( 0.000 0.000 0.000) 0.000 30.240 ( 0.000 0.000 0.000) 0.000 30.240 ( 0.000 0.000 0.000) 0.000 30.736 ( 0.000 0.000 0.000) 0.000 30.736 ( 0.000 0.000 0.000) 0.000 30.962 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.00 0.00 0.25) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 8.941 10.309 -0.000) 13.647 1.013 ( 11.872 29.542 -0.000) 31.838 1.177 ( 10.311 -5.670 0.000) 11.767 1.522 ( -1.378 -4.260 0.000) 4.477 1.623 ( -0.944 1.290 -0.000) 1.599 1.745 ( -0.352 1.316 -0.000) 1.363 1.757 ( 26.202 23.322 0.000) 35.078 2.010 ( -3.432 -5.333 0.000) 6.341 2.065 ( -0.907 -1.638 0.000) 1.872 2.266 ( -0.281 5.732 -0.000) 5.739 2.562 ( -2.286 -1.191 -0.000) 2.578 2.815 ( -2.017 -3.293 0.000) 3.862 2.817 ( -5.706 -9.557 0.000) 11.131 2.852 ( -0.673 4.877 -0.000) 4.923 2.982 ( 1.114 -0.226 0.000) 1.137 3.023 ( -1.101 -0.521 -0.000) 1.218 3.057 ( 3.125 -1.472 0.000) 3.454 3.134 ( -1.963 -1.017 -0.000) 2.211 3.168 ( -1.444 3.778 -0.000) 4.045 3.206 ( 4.881 -0.536 0.000) 4.911 3.287 ( -1.140 -0.314 -0.000) 1.182 3.305 ( -2.521 -0.598 -0.000) 2.591 3.306 ( -5.359 -8.239 0.000) 9.828 3.653 ( -2.672 -0.682 -0.000) 2.757 3.780 ( -6.978 1.407 -0.000) 7.119 3.781 ( 2.008 0.915 0.000) 2.207 3.928 ( 0.001 -0.442 0.000) 0.442 3.959 ( 5.892 1.366 0.000) 6.049 4.081 ( 1.602 -3.367 0.000) 3.729 4.083 ( 4.885 7.481 -0.000) 8.934 4.192 ( -0.604 -0.043 -0.000) 0.606 4.324 ( -0.887 4.644 -0.000) 4.728 4.389 ( 4.452 -3.300 0.000) 5.541 4.410 ( 0.889 1.055 -0.000) 1.380 4.529 ( -1.615 -0.099 -0.000) 1.618 4.642 ( 2.403 0.834 0.000) 2.543 4.657 ( 7.178 0.189 0.000) 7.180 4.741 ( 0.737 6.703 -0.000) 6.744 4.859 ( 4.011 8.363 -0.000) 9.275 4.951 ( -1.734 -2.813 0.000) 3.305 5.314 ( -0.864 -3.389 0.000) 3.497 5.326 ( -11.966 -4.672 -0.000) 12.846 5.474 ( 2.434 5.198 -0.000) 5.740 5.524 ( -2.888 -0.557 -0.000) 2.941 5.613 ( -4.940 -3.177 -0.000) 5.873 5.736 ( 7.681 -5.684 0.000) 9.555 5.771 ( 1.490 -3.902 0.000) 4.177 5.823 ( -0.372 1.580 -0.000) 1.623 5.879 ( 0.370 -1.348 0.000) 1.398 5.984 ( -8.864 -0.087 -0.000) 8.865 5.990 ( 0.307 -3.592 0.000) 3.605 6.027 ( -2.369 2.698 -0.000) 3.590 6.098 ( 1.798 -5.487 0.000) 5.775 6.197 ( 8.839 7.532 0.000) 11.613 6.247 ( 0.684 0.342 0.000) 0.765 6.602 ( -3.322 -2.350 -0.000) 4.069 6.666 ( -8.216 -8.854 0.000) 12.079 6.790 ( 1.113 -1.025 0.000) 1.513 6.935 ( 2.250 3.783 -0.000) 4.402 7.171 ( -0.835 -1.033 0.000) 1.328 7.327 ( -3.577 3.721 -0.000) 5.161 8.773 ( 0.332 0.200 0.000) 0.387 8.911 ( -1.360 -1.496 0.000) 2.022 9.495 ( 0.573 0.602 -0.000) 0.831 10.063 ( -0.579 0.025 -0.000) 0.579 10.391 ( 2.521 -1.172 0.000) 2.780 10.403 ( -4.701 -4.786 0.000) 6.709 10.562 ( 0.577 0.705 -0.000) 0.911 10.598 ( 6.766 -5.123 0.000) 8.486 10.683 ( -3.497 7.238 -0.000) 8.038 11.668 ( 0.385 0.393 -0.000) 0.550 11.949 ( 0.080 0.029 0.000) 0.085 12.564 ( 2.404 4.275 -0.000) 4.905 12.611 ( 2.257 2.296 -0.000) 3.219 13.083 ( -0.407 -0.338 -0.000) 0.529 13.255 ( 2.254 2.824 -0.000) 3.613 13.895 ( -2.050 -2.197 0.000) 3.005 13.997 ( -6.818 -5.799 -0.000) 8.951 14.079 ( 4.592 4.722 -0.000) 6.587 15.180 ( -3.428 -3.431 0.000) 4.850 15.644 ( -0.074 -0.157 0.000) 0.174 18.169 ( -1.381 0.808 -0.000) 1.600 18.507 ( -0.632 0.714 -0.000) 0.954 21.061 ( 2.194 -2.381 0.000) 3.237 25.980 ( -0.234 2.288 -0.000) 2.300 26.592 ( -0.591 0.188 -0.000) 0.620 27.010 ( -0.581 -4.550 0.000) 4.587 27.968 ( 1.296 1.177 0.000) 1.751 29.130 ( -0.022 -0.022 -0.000) 0.031 29.722 ( -1.294 -0.699 -0.000) 1.471 29.829 ( -1.333 -2.285 0.000) 2.645 30.306 ( -0.665 4.912 -0.000) 4.957 30.327 ( 5.368 0.149 0.000) 5.370 30.757 ( 0.625 0.988 -0.000) 1.169 30.975 ( 0.708 0.414 0.000) 0.820 31.330 ( -2.682 -1.475 -0.000) 3.061 ======================= Grid point 2 (3/30) ======================= 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 -0.000) 0.000 1.447 ( 0.000 -0.000 0.000) 0.000 1.659 ( -0.000 0.000 -0.000) 0.000 1.742 ( 0.000 -0.000 0.000) 0.000 1.867 ( -0.000 -0.000 0.000) 0.000 1.874 ( 0.000 0.000 -0.000) 0.000 1.893 ( 0.000 0.000 -0.000) 0.000 2.089 ( 0.000 0.000 -0.000) 0.000 2.263 ( 0.000 0.000 -0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 -0.000) 0.000 2.913 ( -0.000 0.000 -0.000) 0.000 2.926 ( 0.000 -0.000 0.000) 0.000 2.982 ( 0.000 0.000 -0.000) 0.000 3.056 ( 0.000 0.000 -0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.124 ( -0.000 0.000 -0.000) 0.000 3.258 ( 0.000 0.000 -0.000) 0.000 3.286 ( 0.000 0.000 -0.000) 0.000 3.348 ( 0.000 -0.000 0.000) 0.000 3.371 ( -0.000 -0.000 0.000) 0.000 3.624 ( 0.000 -0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 -0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.075 ( -0.000 0.000 -0.000) 0.000 4.139 ( 0.000 0.000 -0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.193 ( -0.000 -0.000 -0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 -0.000 0.000) 0.000 4.483 ( 0.000 0.000 -0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 -0.000) 0.000 4.851 ( 0.000 0.000 -0.000) 0.000 4.855 ( 0.000 0.000 -0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.275 ( 0.000 0.000 -0.000) 0.000 5.451 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 -0.000) 0.000 5.667 ( 0.000 -0.000 0.000) 0.000 5.688 ( -0.000 -0.000 -0.000) 0.000 5.723 ( 0.000 0.000 -0.000) 0.000 5.735 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 -0.000 0.000) 0.000 5.842 ( -0.000 0.000 -0.000) 0.000 5.978 ( 0.000 -0.000 0.000) 0.000 6.025 ( 0.000 0.000 -0.000) 0.000 6.036 ( -0.000 0.000 -0.000) 0.000 6.244 ( 0.000 0.000 0.000) 0.000 6.455 ( -0.000 -0.000 0.000) 0.000 6.460 ( 0.000 0.000 -0.000) 0.000 6.531 ( 0.000 0.000 -0.000) 0.000 6.793 ( 0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 -0.000) 0.000 7.134 ( -0.000 -0.000 0.000) 0.000 7.285 ( 0.000 0.000 0.000) 0.000 8.780 ( 0.000 0.000 -0.000) 0.000 8.876 ( 0.000 0.000 -0.000) 0.000 9.513 ( 0.000 0.000 0.000) 0.000 10.055 ( 0.000 0.000 -0.000) 0.000 10.271 ( 0.000 -0.000 0.000) 0.000 10.405 ( 0.000 0.000 0.000) 0.000 10.581 ( -0.000 0.000 -0.000) 0.000 10.666 ( 0.000 -0.000 0.000) 0.000 10.688 ( -0.000 0.000 -0.000) 0.000 11.679 ( 0.000 0.000 -0.000) 0.000 11.935 ( 0.000 0.000 -0.000) 0.000 12.680 ( 0.000 0.000 -0.000) 0.000 12.691 ( 0.000 0.000 0.000) 0.000 13.089 ( 0.000 0.000 0.000) 0.000 13.325 ( 0.000 0.000 -0.000) 0.000 13.786 ( 0.000 0.000 0.000) 0.000 13.830 ( 0.000 0.000 0.000) 0.000 14.223 ( 0.000 0.000 -0.000) 0.000 15.069 ( 0.000 0.000 0.000) 0.000 15.643 ( 0.000 0.000 0.000) 0.000 18.160 ( 0.000 0.000 0.000) 0.000 18.508 ( 0.000 0.000 -0.000) 0.000 21.058 ( 0.000 0.000 0.000) 0.000 26.011 ( 0.000 0.000 -0.000) 0.000 26.585 ( 0.000 0.000 -0.000) 0.000 26.938 ( 0.000 0.000 0.000) 0.000 28.001 ( 0.000 0.000 -0.000) 0.000 29.130 ( 0.000 0.000 -0.000) 0.000 29.698 ( 0.000 0.000 -0.000) 0.000 29.782 ( 0.000 0.000 0.000) 0.000 30.363 ( -0.000 0.000 -0.000) 0.000 30.401 ( 0.000 -0.000 0.000) 0.000 30.782 ( 0.000 0.000 -0.000) 0.000 30.996 ( 0.000 0.000 0.000) 0.000 31.264 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/30) ======================= q-point: ( 0.23 -0.03 0.03) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 3.218 14.892 11.930) 19.350 0.972 ( -0.661 14.158 26.327) 29.900 1.287 ( -9.653 13.214 4.094) 16.869 1.409 ( 6.950 21.747 8.809) 24.471 1.570 ( -1.771 -1.821 -3.424) 4.263 1.648 ( 5.150 -4.466 6.342) 9.310 1.836 ( -3.104 7.980 4.397) 9.626 2.102 ( 0.339 0.147 3.482) 3.501 2.176 ( 0.459 -4.048 8.359) 9.299 2.292 ( 1.991 -7.857 4.230) 9.143 2.628 ( -7.379 -0.182 -2.978) 7.959 2.680 ( 6.115 -0.013 1.278) 6.247 2.850 ( -2.984 -1.654 -7.444) 8.188 2.892 ( 1.380 -3.985 -6.456) 7.711 2.939 ( -2.434 2.323 -3.453) 4.822 2.964 ( 3.825 -5.714 -0.083) 6.876 3.035 ( -1.792 1.450 0.574) 2.376 3.117 ( 0.882 4.195 -2.354) 4.890 3.199 ( -0.049 2.604 2.589) 3.672 3.244 ( 0.353 4.797 0.545) 4.841 3.328 ( -0.011 -9.614 8.498) 12.832 3.428 ( 0.173 -7.440 4.749) 8.828 3.475 ( -0.793 -16.274 2.692) 16.514 3.663 ( 0.611 -1.627 -2.964) 3.436 3.778 ( 0.509 -0.033 -4.565) 4.594 3.853 ( 1.077 2.762 -1.817) 3.477 3.881 ( 4.742 -1.950 1.993) 5.501 3.950 ( -3.885 6.468 5.283) 9.211 4.021 ( -4.411 -0.786 -2.351) 5.060 4.089 ( 3.173 6.296 6.028) 9.276 4.171 ( -1.021 2.950 -0.638) 3.186 4.303 ( 0.504 6.706 0.720) 6.763 4.386 ( -1.659 1.894 -1.247) 2.809 4.424 ( 1.744 1.791 -1.845) 3.107 4.504 ( -2.988 6.659 1.319) 7.417 4.588 ( 1.550 0.760 -0.124) 1.730 4.647 ( 2.353 2.893 3.788) 5.315 4.701 ( -1.895 4.352 4.650) 6.645 4.951 ( 1.201 -0.349 6.294) 6.417 4.978 ( -0.478 -3.439 -2.024) 4.019 5.356 ( 0.226 -5.497 -1.671) 5.750 5.391 ( 0.161 -4.937 -1.209) 5.085 5.438 ( 3.511 -3.869 0.083) 5.225 5.539 ( 1.897 -4.600 1.583) 5.221 5.606 ( -6.426 -2.597 -4.965) 8.526 5.717 ( 1.698 -4.614 -0.670) 4.962 5.730 ( -2.232 1.846 -1.084) 3.093 5.829 ( 0.623 4.899 -2.516) 5.542 5.927 ( 3.353 -1.992 -1.358) 4.130 5.953 ( -1.215 -4.208 -0.673) 4.431 6.016 ( -2.211 -0.299 0.993) 2.442 6.051 ( -2.664 4.686 0.271) 5.397 6.104 ( 2.983 -0.556 3.820) 4.879 6.181 ( -1.955 0.409 1.799) 2.688 6.235 ( 0.135 1.366 1.500) 2.033 6.628 ( 0.303 -3.421 -1.932) 3.940 6.798 ( 1.594 -1.060 0.960) 2.141 6.853 ( -6.577 0.596 -2.227) 6.969 6.982 ( 8.005 -0.663 -5.234) 9.587 6.988 ( -3.458 -0.535 -0.344) 3.517 7.282 ( 2.433 -7.572 -0.224) 7.956 8.779 ( -0.135 0.643 0.405) 0.772 8.862 ( 0.009 1.587 -3.653) 3.983 9.485 ( 0.009 0.622 -0.036) 0.623 10.129 ( -0.121 -0.937 5.949) 6.023 10.336 ( -1.813 -2.195 -1.890) 3.417 10.492 ( -1.803 0.451 -4.336) 4.718 10.498 ( 0.363 -1.043 -1.316) 1.718 10.581 ( 1.656 -1.305 1.339) 2.497 10.644 ( 0.332 4.744 -3.434) 5.866 11.663 ( -0.000 0.415 -0.020) 0.416 11.942 ( -0.141 1.545 -0.386) 1.599 12.518 ( 0.988 0.386 0.772) 1.312 12.609 ( 0.006 2.332 2.018) 3.084 13.092 ( 0.132 -0.826 0.277) 0.882 13.201 ( 0.065 1.339 0.764) 1.543 13.664 ( 0.196 16.948 -19.174) 25.592 13.997 ( 3.152 1.411 1.654) 3.829 14.004 ( -3.275 2.083 1.580) 4.191 15.383 ( 0.018 -9.896 5.050) 11.110 15.620 ( -0.015 -0.893 -1.235) 1.524 18.206 ( 1.710 1.940 0.096) 2.588 18.308 ( -0.868 4.100 -7.451) 8.549 21.070 ( -1.174 0.225 0.204) 1.213 25.921 ( 0.648 -0.580 -1.820) 2.017 26.629 ( 0.642 2.203 0.021) 2.295 26.768 ( -1.387 6.494 -11.120) 12.952 27.951 ( -0.016 1.411 0.041) 1.412 29.131 ( -0.000 -0.016 0.002) 0.017 29.890 ( 0.115 -2.100 3.249) 3.870 30.178 ( -2.918 -6.193 3.431) 7.658 30.205 ( 2.791 -13.023 12.548) 18.299 30.339 ( -0.260 4.334 1.333) 4.542 30.770 ( 0.241 0.573 2.156) 2.243 30.960 ( -0.326 0.673 -1.003) 1.251 31.323 ( 0.605 -0.026 -1.794) 1.894 ======================= Grid point 6 (5/30) ======================= q-point: ( 0.23 -0.03 0.28) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 6.134 -5.477 3.591) 8.973 1.198 ( 0.156 5.410 27.578) 28.104 1.397 ( 3.880 -1.867 -0.782) 4.376 1.536 ( 5.112 7.894 0.913) 9.449 1.665 ( 8.775 3.563 2.535) 9.804 1.886 ( -1.191 0.763 1.402) 1.992 1.930 ( 4.563 -11.283 10.730) 16.225 1.979 ( -1.708 -3.425 6.520) 7.560 2.107 ( -2.287 3.118 5.357) 6.607 2.483 ( -3.075 -3.269 -4.996) 6.716 2.541 ( -8.711 -2.241 -4.434) 10.028 2.687 ( 6.569 14.437 -5.462) 16.775 2.770 ( 2.897 6.415 -1.802) 7.265 2.865 ( -0.385 -8.063 -2.087) 8.337 2.914 ( 1.574 -1.962 -0.569) 2.579 2.947 ( -2.693 0.075 -2.137) 3.439 2.987 ( -3.431 3.405 -1.961) 5.216 3.127 ( -0.022 0.844 -3.380) 3.484 3.152 ( -1.704 -3.145 5.948) 6.941 3.264 ( 2.176 2.463 1.034) 3.445 3.313 ( 1.918 0.559 3.981) 4.455 3.348 ( -1.234 1.322 0.785) 1.971 3.392 ( -0.166 3.274 4.222) 5.345 3.607 ( -1.478 -0.348 -5.133) 5.353 3.772 ( -5.420 -0.146 -2.279) 5.882 3.898 ( 6.507 4.327 -2.706) 8.269 3.919 ( -5.669 6.953 0.136) 8.972 3.958 ( 1.308 -2.218 0.272) 2.590 4.078 ( 3.274 0.738 7.229) 7.970 4.167 ( -2.451 -0.680 0.188) 2.551 4.291 ( -0.828 2.683 1.881) 3.380 4.311 ( -1.171 1.832 0.481) 2.227 4.433 ( -0.974 3.402 4.511) 5.734 4.483 ( 2.035 -1.539 2.387) 3.494 4.566 ( 0.742 -0.863 5.384) 5.503 4.621 ( -4.150 -2.796 0.098) 5.005 4.731 ( 0.292 0.969 -0.129) 1.020 4.800 ( -0.615 1.816 -3.726) 4.190 4.873 ( -0.971 3.941 -3.301) 5.232 5.058 ( -1.033 1.242 1.829) 2.441 5.187 ( -3.379 -4.296 -4.013) 6.780 5.300 ( -0.894 -0.961 3.239) 3.495 5.449 ( 10.604 -2.114 -2.406) 11.077 5.533 ( 4.702 -1.559 -2.075) 5.370 5.559 ( 0.050 -5.079 -1.479) 5.291 5.620 ( -1.531 -3.730 -0.777) 4.107 5.638 ( 4.639 -0.486 4.573) 6.532 5.808 ( -4.867 0.723 -3.828) 6.234 5.845 ( -0.526 -4.268 -0.475) 4.326 5.916 ( -2.805 1.800 0.464) 3.365 6.012 ( -2.797 2.519 -0.711) 3.831 6.045 ( -2.404 0.663 1.615) 2.971 6.125 ( -2.770 2.645 2.238) 4.436 6.224 ( 2.490 -0.165 -1.108) 2.730 6.319 ( 3.958 2.710 -0.611) 4.835 6.524 ( -7.398 -3.691 -2.805) 8.731 6.608 ( -1.336 -0.665 3.785) 4.069 6.781 ( 2.713 -2.731 4.476) 5.904 7.030 ( -0.975 2.276 -1.217) 2.759 7.063 ( 3.560 -0.987 -5.213) 6.389 7.250 ( 2.332 -5.624 -1.696) 6.320 8.790 ( -0.484 0.912 0.115) 1.039 8.857 ( -0.004 -0.805 -1.473) 1.678 9.507 ( 0.360 0.438 -0.109) 0.577 10.110 ( -1.749 1.071 2.982) 3.619 10.291 ( 2.659 -3.354 -1.486) 4.531 10.415 ( -2.492 -1.383 4.550) 5.369 10.476 ( 2.878 -1.757 -2.561) 4.234 10.547 ( 2.635 -2.621 1.014) 3.852 10.771 ( -4.972 7.285 -8.337) 12.137 11.675 ( 0.019 0.404 -0.330) 0.522 11.946 ( -0.221 -0.772 0.566) 0.982 12.579 ( 2.752 0.104 -1.806) 3.293 12.711 ( 1.659 2.563 1.328) 3.330 13.085 ( -0.133 0.477 0.085) 0.503 13.327 ( 4.097 2.933 1.300) 5.204 13.739 ( -1.638 -5.842 -7.181) 9.402 13.926 ( -3.983 1.159 3.504) 5.430 14.150 ( 3.963 2.136 -1.526) 4.754 15.149 ( -1.341 -6.121 5.774) 8.521 15.634 ( -1.609 2.674 -2.773) 4.175 18.205 ( -2.817 0.964 0.454) 3.012 18.399 ( 3.768 -1.408 -5.739) 7.008 21.054 ( -1.080 1.832 -0.270) 2.144 25.943 ( 1.737 -1.229 -2.972) 3.655 26.642 ( -4.072 3.163 -0.848) 5.225 26.828 ( 1.991 -0.634 -6.589) 6.913 27.989 ( 0.211 1.090 -0.712) 1.319 29.130 ( -0.021 -0.003 0.009) 0.023 29.836 ( -1.816 -1.142 6.629) 6.967 29.881 ( -0.999 -3.547 10.618) 11.240 30.207 ( 5.712 -4.555 -1.415) 7.441 30.502 ( -4.333 9.185 -2.340) 10.422 30.825 ( 0.905 1.614 3.576) 4.026 30.979 ( 1.877 0.561 -0.719) 2.086 31.240 ( -1.605 -4.670 -1.257) 5.095 ======================= Grid point 7 (6/30) ======================= q-point: ( 0.23 -0.03 -0.47) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 1.107 -7.055 5.954) 9.298 1.240 ( -2.152 -2.302 26.329) 26.517 1.470 ( 0.083 1.461 -1.445) 2.057 1.517 ( 1.991 -7.182 6.882) 10.145 1.598 ( -4.288 -9.700 3.497) 11.167 1.839 ( -4.764 2.314 1.744) 5.576 1.923 ( 7.725 -0.810 3.698) 8.603 2.092 ( 6.264 -3.377 1.582) 7.289 2.184 ( -4.330 3.363 7.526) 9.311 2.442 ( -7.610 4.896 -1.414) 9.159 2.522 ( 3.926 0.433 0.313) 3.962 2.571 ( -3.082 -0.314 -5.557) 6.362 2.809 ( 0.688 -3.248 -3.482) 4.811 2.832 ( -2.109 0.196 -3.202) 3.839 2.891 ( 2.279 -0.967 -4.299) 4.960 2.995 ( 2.172 1.305 0.214) 2.543 3.052 ( -1.409 0.304 -1.708) 2.235 3.114 ( -1.658 4.746 -2.717) 5.715 3.167 ( 0.801 0.651 4.439) 4.558 3.240 ( -4.948 0.555 -1.586) 5.226 3.327 ( -1.915 -0.973 1.099) 2.413 3.377 ( -2.084 -0.857 2.100) 3.080 3.407 ( -1.623 -0.089 5.611) 5.841 3.535 ( 3.775 -0.517 -1.463) 4.082 3.661 ( -0.763 1.691 -0.621) 1.956 3.900 ( -6.080 0.844 -3.604) 7.118 3.952 ( -2.676 -0.729 1.591) 3.197 4.037 ( -0.182 -2.457 1.496) 2.883 4.109 ( -3.751 1.693 0.688) 4.172 4.147 ( 1.985 -0.439 1.908) 2.788 4.301 ( -6.772 0.266 4.380) 8.070 4.378 ( 1.534 5.201 -2.812) 6.108 4.423 ( -4.215 1.243 3.141) 5.401 4.445 ( 1.223 -2.361 3.676) 4.537 4.536 ( 7.983 5.680 -0.557) 9.813 4.610 ( 0.065 -0.117 5.104) 5.106 4.776 ( -1.882 -4.277 2.020) 5.091 4.808 ( -3.046 1.949 -6.561) 7.491 4.870 ( -4.207 -0.286 1.487) 4.471 5.045 ( 0.004 1.470 1.796) 2.320 5.092 ( 3.094 0.013 -3.873) 4.956 5.335 ( -0.790 -1.648 0.680) 1.950 5.418 ( 3.160 -3.091 -1.058) 4.545 5.477 ( 4.326 -2.634 0.350) 5.076 5.532 ( 1.946 -2.088 1.423) 3.189 5.665 ( 4.052 -2.348 -6.101) 7.692 5.737 ( 2.681 -3.468 1.075) 4.513 5.817 ( -1.372 4.973 -3.915) 6.476 5.911 ( 3.433 4.243 -1.060) 5.560 5.920 ( -0.717 1.505 1.855) 2.494 5.956 ( -1.989 1.149 0.745) 2.415 6.039 ( 0.043 3.233 3.365) 4.666 6.167 ( -3.080 4.460 1.357) 5.587 6.259 ( 1.177 -0.387 1.246) 1.757 6.280 ( -3.094 -6.054 -3.536) 7.663 6.503 ( 3.151 4.845 -4.226) 7.160 6.611 ( 0.217 4.383 3.338) 5.514 6.813 ( 3.032 -1.297 5.139) 6.107 6.976 ( -1.389 -2.548 -3.828) 4.804 7.112 ( -1.635 -3.169 -2.312) 4.250 7.178 ( 6.259 -3.609 -0.550) 7.246 8.792 ( -0.908 0.622 0.222) 1.123 8.857 ( 0.832 -0.025 -1.680) 1.874 9.506 ( -0.432 -0.382 -0.097) 0.584 10.109 ( -0.813 1.517 3.993) 4.348 10.341 ( 4.456 -0.177 -0.251) 4.467 10.373 ( 1.516 -0.089 1.015) 1.826 10.522 ( 3.860 -3.564 -2.857) 5.980 10.558 ( 1.071 -0.325 0.585) 1.263 10.736 ( -8.775 4.911 -7.235) 12.388 11.675 ( -0.401 -0.022 -0.317) 0.511 11.948 ( 0.872 0.264 0.607) 1.095 12.565 ( -0.275 -3.594 -1.488) 3.899 12.709 ( -2.750 -1.560 1.302) 3.419 13.087 ( -0.632 0.122 -0.072) 0.648 13.328 ( -3.182 -4.107 1.549) 5.421 13.721 ( 5.759 1.433 -6.789) 9.017 13.930 ( -0.960 3.711 3.396) 5.121 14.149 ( -2.003 -3.861 -1.448) 4.585 15.148 ( 6.102 1.324 5.757) 8.493 15.635 ( -2.675 1.659 -2.783) 4.202 18.180 ( -1.154 1.409 0.611) 1.921 18.401 ( 1.224 -3.236 -4.892) 5.992 21.086 ( -1.326 2.291 -1.514) 3.050 25.926 ( 0.925 -2.307 -2.242) 3.348 26.628 ( -2.796 2.905 -0.388) 4.050 26.861 ( 0.615 -0.136 -7.983) 8.008 27.990 ( -1.094 -0.168 -0.771) 1.349 29.130 ( 0.003 0.021 0.009) 0.023 29.819 ( 1.538 1.026 7.532) 7.756 29.907 ( 3.298 2.303 9.773) 10.568 30.203 ( 4.457 -6.014 -0.880) 7.537 30.497 ( -9.060 4.106 -2.976) 10.382 30.813 ( -1.184 -1.387 2.772) 3.318 31.015 ( -2.173 -0.793 1.459) 2.735 31.209 ( 5.583 0.721 -2.189) 6.040 ======================= Grid point 9 (7/30) ======================= q-point: ( 0.45 -0.05 0.05) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 2.721 0.356 8.024) 8.480 1.304 ( -2.832 1.104 -7.606) 8.191 1.472 ( -1.780 3.975 1.267) 4.536 1.525 ( 1.491 -3.523 1.377) 4.066 1.794 ( -2.220 5.650 13.930) 15.195 2.008 ( 2.377 -0.556 0.819) 2.575 2.039 ( 0.199 1.791 7.868) 8.072 2.106 ( 4.072 -3.653 7.654) 9.408 2.248 ( -2.387 -3.654 3.041) 5.320 2.387 ( -2.882 -14.593 -1.662) 14.967 2.498 ( 1.744 14.170 -3.784) 14.770 2.613 ( -3.361 0.620 -4.475) 5.631 2.681 ( -1.977 4.676 -2.207) 5.536 2.719 ( 5.337 -4.171 -3.741) 7.738 2.897 ( 0.368 1.430 -2.527) 2.927 2.961 ( 1.293 0.913 0.431) 1.641 2.988 ( -0.370 0.809 -2.024) 2.211 3.193 ( -3.869 -0.032 -0.901) 3.973 3.235 ( -0.179 -0.528 1.068) 1.205 3.284 ( 3.662 -1.172 4.522) 5.936 3.348 ( -1.387 1.922 2.946) 3.781 3.397 ( -0.434 2.057 2.212) 3.051 3.487 ( 0.079 -2.876 2.282) 3.672 3.528 ( 0.588 -0.762 -2.610) 2.781 3.704 ( 3.204 -1.009 -5.129) 6.131 3.810 ( -0.893 5.120 -2.666) 5.841 3.904 ( -0.838 -1.499 3.606) 3.994 3.984 ( -1.892 1.626 -1.710) 3.025 4.213 ( 1.727 0.205 4.949) 5.245 4.223 ( -0.353 0.841 4.618) 4.707 4.363 ( -1.833 2.301 -2.649) 3.959 4.403 ( 1.675 0.376 -1.000) 1.987 4.466 ( -4.072 8.811 6.262) 11.551 4.500 ( 0.704 4.129 -1.413) 4.420 4.553 ( 1.139 -1.634 -0.918) 2.193 4.652 ( 0.832 -4.914 -8.094) 9.505 4.710 ( 0.629 0.607 1.965) 2.151 4.785 ( -0.719 2.512 4.806) 5.470 4.862 ( -0.219 -0.218 0.612) 0.686 5.046 ( 1.953 -6.049 -5.003) 8.089 5.169 ( 0.422 0.743 2.151) 2.315 5.296 ( 2.332 0.798 3.669) 4.420 5.370 ( -3.906 -0.979 -1.986) 4.490 5.428 ( 0.639 -0.775 0.189) 1.022 5.485 ( -0.755 -8.383 -4.927) 9.753 5.644 ( 3.737 -2.208 5.426) 6.948 5.749 ( -1.353 -1.742 0.869) 2.370 5.799 ( -2.442 2.382 -3.820) 5.121 5.852 ( -1.262 -0.160 -1.498) 1.965 5.888 ( 1.539 1.660 -0.987) 2.470 6.038 ( -1.058 0.446 0.388) 1.212 6.107 ( -1.733 1.699 -1.116) 2.671 6.143 ( 1.384 0.397 -0.216) 1.456 6.263 ( -0.745 1.215 1.347) 1.961 6.325 ( 0.444 0.752 3.538) 3.645 6.562 ( 5.813 -0.845 0.877) 5.940 6.634 ( -5.839 -2.733 -5.309) 8.351 6.872 ( 2.950 -0.539 -0.963) 3.150 6.930 ( -2.290 -0.798 8.049) 8.406 7.031 ( -0.800 0.848 0.101) 1.170 7.098 ( 2.103 -2.140 -6.101) 6.798 8.797 ( -0.187 0.412 -0.103) 0.464 8.831 ( 0.145 -0.115 -0.684) 0.708 9.499 ( 0.012 0.278 -0.054) 0.283 10.221 ( -1.063 0.279 2.308) 2.556 10.286 ( -1.561 -2.896 3.167) 4.567 10.375 ( 2.061 -1.683 -0.331) 2.682 10.500 ( 0.444 0.726 -0.145) 0.864 10.581 ( 0.342 2.007 -4.379) 4.829 10.625 ( -0.727 0.444 -2.547) 2.686 11.669 ( -0.003 0.196 -0.161) 0.253 11.957 ( -0.042 -0.485 0.229) 0.538 12.526 ( 0.401 0.363 -0.161) 0.565 12.692 ( -0.015 1.716 0.064) 1.717 13.091 ( 0.036 0.188 0.098) 0.215 13.248 ( -0.129 1.082 0.071) 1.092 13.622 ( 0.229 -0.692 -3.713) 3.784 14.045 ( 0.434 0.646 0.601) 0.984 14.067 ( -0.452 0.904 0.338) 1.066 15.287 ( 0.017 -5.161 3.749) 6.379 15.595 ( -0.040 2.762 -2.338) 3.619 18.225 ( 1.929 0.369 -1.142) 2.271 18.261 ( -1.650 0.237 -1.206) 2.058 21.079 ( -0.423 0.806 -0.413) 0.999 25.876 ( 0.192 -0.320 -0.880) 0.956 26.663 ( 0.995 1.123 -0.985) 1.795 26.690 ( -1.207 0.782 -3.267) 3.569 27.973 ( -0.015 0.565 -0.401) 0.693 29.130 ( -0.000 -0.001 0.003) 0.003 29.952 ( 0.072 -0.196 4.421) 4.426 30.083 ( 0.279 -1.561 -2.503) 2.963 30.206 ( -0.996 -9.231 10.166) 13.768 30.454 ( 0.715 9.636 -5.631) 11.184 30.826 ( 0.696 0.589 1.297) 1.586 30.946 ( -1.385 0.263 -1.257) 1.888 31.285 ( 0.700 -2.431 1.204) 2.802 ======================= Grid point 10 (8/30) ======================= q-point: (-0.55 -0.05 0.30) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 0.526 -2.834 7.104) 7.667 1.295 ( 5.225 1.189 -5.370) 7.586 1.509 ( 2.152 -7.564 -0.911) 7.917 1.609 ( 5.494 -11.482 -2.360) 12.946 1.810 ( 4.754 -3.470 12.252) 13.593 1.878 ( 10.378 -2.981 8.385) 13.671 2.039 ( -0.307 -4.142 14.685) 15.261 2.085 ( -5.380 4.677 4.756) 8.569 2.191 ( 4.825 -0.885 -4.825) 6.881 2.322 ( 2.039 8.521 -5.622) 10.410 2.525 ( -4.417 -4.961 -3.096) 7.329 2.616 ( -3.058 3.631 -0.207) 4.752 2.707 ( -1.823 -0.446 -0.448) 1.930 2.849 ( -4.718 -1.474 0.037) 4.943 2.890 ( -2.368 1.960 -4.703) 5.619 2.940 ( 0.012 2.254 -3.796) 4.415 2.998 ( 1.241 0.348 -5.314) 5.468 3.180 ( -3.039 5.900 -0.481) 6.654 3.226 ( 0.668 -1.670 5.055) 5.366 3.324 ( -2.734 2.140 4.284) 5.514 3.379 ( 1.314 2.011 -1.420) 2.791 3.430 ( -2.301 3.468 0.958) 4.271 3.489 ( -5.374 0.229 1.256) 5.524 3.510 ( 0.570 1.277 0.178) 1.410 3.691 ( -2.085 0.278 -3.426) 4.020 3.868 ( 1.463 -1.836 -1.366) 2.717 3.956 ( -1.202 3.924 -9.288) 10.155 4.079 ( 7.594 -4.766 5.157) 10.343 4.142 ( -4.938 1.736 -2.216) 5.684 4.228 ( -2.651 2.088 2.730) 4.341 4.352 ( 2.543 3.555 -2.197) 4.892 4.434 ( -2.975 -1.661 -4.175) 5.389 4.474 ( -1.428 -4.259 0.072) 4.492 4.521 ( 2.954 -1.977 -2.213) 4.187 4.568 ( -1.335 2.713 1.016) 3.190 4.590 ( -2.090 4.721 -5.086) 7.248 4.635 ( -0.126 0.674 4.681) 4.731 4.825 ( -0.421 -3.906 -2.464) 4.637 4.886 ( 4.804 2.074 -0.107) 5.234 5.020 ( -1.651 -0.451 2.796) 3.278 5.139 ( -0.731 -0.811 1.023) 1.496 5.307 ( 1.308 -5.233 1.417) 5.577 5.360 ( 0.587 -0.509 2.593) 2.707 5.387 ( 6.314 -2.928 3.072) 7.608 5.501 ( 4.600 -3.991 2.648) 6.641 5.606 ( -3.487 3.283 -0.813) 4.858 5.709 ( 0.870 0.932 0.547) 1.387 5.755 ( 2.295 -3.863 2.350) 5.071 5.874 ( -4.839 6.263 -2.508) 8.302 5.991 ( -2.436 2.285 0.350) 3.358 6.025 ( -2.486 3.089 -1.294) 4.171 6.100 ( -0.980 -0.221 1.160) 1.534 6.195 ( 0.755 3.472 -2.347) 4.258 6.281 ( -2.040 1.331 0.137) 2.439 6.307 ( -2.074 -2.885 -1.953) 4.055 6.420 ( -2.595 3.036 1.891) 4.419 6.694 ( 3.274 -2.392 4.556) 6.099 6.840 ( -0.026 -0.394 -1.158) 1.223 6.939 ( 0.598 0.576 6.729) 6.780 7.053 ( 0.811 0.312 -3.105) 3.224 7.096 ( 2.544 -4.829 -0.987) 5.547 8.811 ( -0.109 0.592 0.101) 0.611 8.817 ( -0.110 -0.343 -1.292) 1.342 9.503 ( 0.166 -0.182 -0.447) 0.510 10.222 ( 1.225 0.407 3.863) 4.073 10.269 ( 1.944 0.661 4.604) 5.041 10.354 ( -1.363 -4.345 -2.002) 4.975 10.489 ( -0.246 -0.169 3.678) 3.690 10.556 ( 1.684 0.960 1.339) 2.356 10.653 ( -3.301 3.005 -12.734) 13.494 11.671 ( -0.074 0.074 -0.436) 0.448 11.936 ( 1.216 -1.411 0.658) 1.976 12.543 ( -0.050 -0.134 -0.565) 0.583 12.741 ( -0.080 0.164 -1.729) 1.738 13.097 ( -0.611 0.652 -0.353) 0.961 13.400 ( 3.627 -2.402 1.850) 4.727 13.444 ( 4.737 -6.021 -5.123) 9.216 14.036 ( -1.709 1.554 2.225) 3.207 14.105 ( 0.509 -0.503 -3.456) 3.529 15.196 ( 1.964 -1.983 7.889) 8.368 15.654 ( -4.240 4.302 -3.303) 6.884 18.222 ( -0.865 -0.475 0.776) 1.255 18.269 ( 2.024 -0.903 -3.627) 4.251 21.089 ( -1.831 2.157 -1.374) 3.145 25.876 ( 0.411 -0.568 -0.684) 0.979 26.665 ( -1.595 0.991 -1.006) 2.130 26.707 ( 0.631 0.149 -4.981) 5.023 27.981 ( -0.042 0.057 -1.142) 1.144 29.130 ( -0.014 0.014 0.005) 0.021 29.985 ( 1.501 0.335 3.429) 3.758 29.999 ( -0.659 -2.060 8.812) 9.073 30.106 ( 3.964 -2.561 1.515) 4.957 30.592 ( -7.692 6.855 -5.509) 11.684 30.887 ( -1.245 -2.407 1.127) 2.935 31.003 ( 6.305 1.415 -3.415) 7.309 31.146 ( -2.225 -1.593 4.753) 5.485 ======================= Grid point 12 (9/30) ======================= q-point: ( 0.45 -0.05 -0.20) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -9.954 -2.577 6.591) 12.213 1.245 ( -2.726 7.711 -5.367) 9.782 1.370 ( 0.785 13.588 8.377) 15.983 1.594 ( -7.966 5.848 -1.241) 9.959 1.782 ( 2.150 4.959 16.576) 17.435 1.882 ( -11.588 -1.204 7.708) 13.970 2.030 ( -3.145 7.371 0.677) 8.042 2.175 ( -6.981 2.526 1.259) 7.530 2.220 ( -1.335 -9.928 0.425) 10.027 2.355 ( 4.091 -1.407 1.321) 4.523 2.534 ( 5.492 -2.725 -4.679) 7.712 2.624 ( 8.117 5.578 1.816) 10.015 2.727 ( 8.220 -5.588 -5.619) 11.418 2.785 ( -3.851 0.740 -3.993) 5.597 2.826 ( -2.645 -1.478 2.983) 4.251 2.919 ( 0.598 -2.169 -0.714) 2.360 3.018 ( -2.200 2.834 -4.882) 6.058 3.159 ( 4.793 -1.475 1.237) 5.165 3.251 ( 0.300 -2.575 3.776) 4.580 3.320 ( -2.780 -1.449 2.954) 4.308 3.373 ( 4.333 -6.564 0.811) 7.907 3.397 ( 4.433 -0.619 1.344) 4.674 3.519 ( 1.474 -1.553 2.952) 3.646 3.528 ( 1.979 -2.349 -2.245) 3.804 3.692 ( -0.257 -2.526 -3.793) 4.565 3.805 ( -2.343 1.383 3.010) 4.057 3.853 ( 1.438 1.443 0.627) 2.131 4.069 ( 1.795 -2.749 2.831) 4.336 4.162 ( -2.221 8.361 -1.056) 8.715 4.211 ( -3.479 1.253 8.441) 9.215 4.263 ( -1.292 0.430 0.665) 1.515 4.311 ( 0.137 3.220 4.115) 5.227 4.390 ( -3.722 0.214 4.767) 6.052 4.478 ( -1.571 3.962 -1.392) 4.484 4.563 ( -5.546 2.417 0.138) 6.051 4.633 ( 1.895 0.424 1.015) 2.191 4.720 ( 0.150 -1.947 -3.147) 3.704 4.797 ( 3.737 -0.886 -0.869) 3.938 4.839 ( -4.988 0.881 3.370) 6.084 5.110 ( -1.935 3.376 3.475) 5.217 5.152 ( 3.902 -6.879 -7.316) 10.773 5.351 ( 2.542 -1.523 -0.326) 2.981 5.416 ( 1.343 3.736 -3.782) 5.483 5.503 ( -4.179 -4.003 -5.874) 8.246 5.554 ( 5.005 0.487 -0.213) 5.033 5.628 ( -3.920 1.219 -5.684) 7.012 5.723 ( 0.866 -2.289 -0.641) 2.530 5.771 ( 1.810 -0.672 1.273) 2.313 5.855 ( 0.469 -0.141 -1.432) 1.513 5.976 ( 2.608 -2.532 2.891) 4.644 5.982 ( 4.260 -2.629 1.189) 5.145 6.102 ( 0.772 2.627 1.375) 3.064 6.162 ( -1.556 -1.839 0.090) 2.411 6.222 ( 2.691 1.271 3.486) 4.584 6.293 ( -1.642 0.705 0.849) 1.978 6.505 ( 3.449 -6.064 -5.121) 8.654 6.702 ( 0.633 1.461 3.051) 3.441 6.873 ( 0.075 -2.046 -2.764) 3.440 6.960 ( 0.592 1.120 1.475) 1.944 7.007 ( -1.601 0.951 1.315) 2.280 7.190 ( -1.371 -0.351 -7.453) 7.586 8.792 ( 0.071 0.269 0.944) 0.984 8.824 ( -0.405 0.135 -1.325) 1.392 9.495 ( -0.493 0.484 0.266) 0.740 10.250 ( 1.089 -1.709 4.549) 4.981 10.317 ( 2.412 1.685 -0.211) 2.950 10.419 ( -0.980 0.765 -7.045) 7.154 10.462 ( -2.740 1.815 -0.022) 3.287 10.542 ( 1.605 -2.916 1.193) 3.536 10.578 ( 0.295 -0.794 -1.789) 1.980 11.666 ( -0.119 0.125 0.092) 0.196 11.949 ( -0.937 1.302 -0.476) 1.673 12.533 ( -0.551 0.037 0.211) 0.591 12.699 ( -2.032 1.834 2.222) 3.526 13.091 ( 0.447 -0.522 0.273) 0.740 13.342 ( -3.877 4.028 4.250) 7.023 13.492 ( -6.268 5.884 -7.506) 11.412 14.019 ( 0.649 -0.680 4.454) 4.552 14.072 ( -1.118 1.374 -1.104) 2.087 15.329 ( 1.797 -1.781 -3.427) 4.260 15.593 ( 3.380 -3.393 1.702) 5.083 18.207 ( -1.090 -0.409 2.124) 2.422 18.266 ( -1.315 2.459 -3.679) 4.616 21.066 ( 1.554 -1.008 0.798) 2.017 25.886 ( -0.323 0.080 -1.707) 1.739 26.628 ( -0.037 -0.337 2.426) 2.450 26.687 ( -0.971 1.609 -3.486) 3.960 27.965 ( -0.522 0.537 0.366) 0.833 29.130 ( 0.015 -0.015 0.003) 0.021 29.960 ( 0.078 -0.273 4.007) 4.017 30.158 ( 2.611 4.005 -4.831) 6.796 30.175 ( -3.780 -3.084 -3.631) 6.081 30.442 ( 6.598 -5.796 8.590) 12.284 30.871 ( -1.773 1.872 3.327) 4.209 30.958 ( -1.213 1.169 -0.143) 1.691 31.242 ( 1.205 -1.718 -3.851) 4.386 ======================= Grid point 13 (10/30) ======================= q-point: (-0.32 -0.08 0.08) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -2.481 -5.525 -13.948) 15.206 1.193 ( 1.425 -12.083 -1.290) 12.235 1.357 ( 6.550 -1.411 0.213) 6.704 1.484 ( -4.515 -14.440 -1.739) 15.229 1.700 ( 1.351 5.148 -5.985) 8.010 1.865 ( -2.873 -6.656 -8.292) 11.014 1.964 ( 1.026 -2.110 -12.500) 12.718 2.136 ( -1.083 -5.735 1.023) 5.925 2.298 ( -4.681 6.246 0.225) 7.808 2.403 ( 0.816 3.703 -2.237) 4.402 2.594 ( 7.345 0.744 6.294) 9.701 2.608 ( 0.215 3.535 3.098) 4.705 2.734 ( -1.561 -3.234 2.883) 4.605 2.778 ( 0.032 4.935 0.203) 4.939 2.860 ( 0.063 -1.134 -1.394) 1.799 2.965 ( 1.156 3.996 1.881) 4.565 2.997 ( -3.597 -2.231 1.799) 4.599 3.105 ( 1.775 -3.620 -0.213) 4.037 3.282 ( 0.338 0.994 -4.389) 4.513 3.322 ( -1.976 -2.082 -6.756) 7.341 3.423 ( -0.448 9.128 1.222) 9.221 3.475 ( 2.446 11.733 2.132) 12.173 3.555 ( -0.848 4.078 -5.683) 7.045 3.584 ( -0.592 2.752 3.704) 4.653 3.723 ( -2.338 -0.144 4.904) 5.435 3.754 ( 1.744 0.199 -1.355) 2.218 3.910 ( -3.561 -0.855 1.093) 3.822 3.972 ( 4.145 0.720 -0.442) 4.230 4.161 ( -0.362 -4.549 -9.330) 10.386 4.176 ( 1.408 -5.643 -3.114) 6.597 4.225 ( -0.840 -4.709 -6.092) 7.745 4.336 ( 1.407 -4.210 -3.571) 5.697 4.389 ( -2.418 -1.949 -0.919) 3.239 4.411 ( 2.869 -2.566 -1.723) 4.217 4.506 ( -1.875 -4.840 0.608) 5.226 4.642 ( 0.893 -0.683 -3.790) 3.953 4.710 ( -0.838 -0.144 -1.607) 1.818 4.768 ( -0.117 -2.869 -0.616) 2.936 4.884 ( -0.689 5.321 2.849) 6.075 5.068 ( 0.397 -5.340 -3.330) 6.306 5.228 ( -2.018 8.541 8.942) 12.529 5.385 ( 4.410 -0.047 6.093) 7.522 5.394 ( 1.298 4.071 0.979) 4.383 5.458 ( -3.504 1.347 3.320) 5.011 5.554 ( -0.610 -6.887 10.574) 12.633 5.641 ( -0.400 2.856 -2.693) 3.946 5.733 ( 0.429 0.016 -0.117) 0.445 5.769 ( -0.117 -2.887 2.780) 4.010 5.922 ( 3.336 4.728 -0.838) 5.847 5.969 ( -3.621 8.831 -1.420) 9.650 6.037 ( -0.702 0.151 -0.366) 0.806 6.092 ( 2.799 0.060 -3.448) 4.442 6.161 ( -1.445 1.829 -2.020) 3.084 6.243 ( 1.215 -0.920 -2.712) 3.111 6.271 ( 0.204 -3.892 -2.292) 4.521 6.566 ( -1.224 -0.615 3.298) 3.571 6.723 ( 2.183 5.845 5.324) 8.202 6.888 ( -3.192 0.983 0.486) 3.375 6.944 ( 2.758 -0.052 -3.760) 4.663 6.992 ( -0.794 -2.650 -0.946) 2.924 7.175 ( -0.882 5.125 9.002) 10.396 8.791 ( 0.195 -0.129 -0.720) 0.758 8.819 ( -0.160 -1.383 0.644) 1.534 9.489 ( -0.004 -0.435 -0.413) 0.600 10.254 ( -0.402 3.039 -1.374) 3.359 10.340 ( 3.592 1.065 1.177) 3.927 10.378 ( -2.157 -1.139 0.941) 2.615 10.450 ( -0.018 -3.726 -0.105) 3.727 10.557 ( 0.087 1.326 1.618) 2.094 10.609 ( -0.890 -1.761 1.742) 2.632 11.664 ( 0.003 -0.184 -0.201) 0.273 11.930 ( 0.212 -2.323 0.691) 2.432 12.537 ( -0.318 1.210 -0.860) 1.518 12.666 ( -0.081 -0.684 -3.282) 3.353 13.098 ( -0.068 0.660 -0.323) 0.738 13.227 ( 0.058 -0.662 -1.767) 1.888 13.448 ( -0.054 -14.068 3.436) 14.482 14.040 ( -0.619 -0.169 -2.039) 2.137 14.047 ( 0.707 -0.778 -2.097) 2.346 15.348 ( 0.011 0.489 6.423) 6.441 15.646 ( -0.014 5.905 -2.891) 6.575 18.209 ( -1.575 -0.914 -0.221) 1.834 18.231 ( 1.434 -2.196 0.620) 2.695 21.086 ( 0.220 1.150 -1.202) 1.677 25.882 ( -0.098 0.212 1.483) 1.501 26.641 ( -0.505 -0.772 -1.252) 1.554 26.660 ( 0.611 -1.830 0.767) 2.077 27.958 ( 0.005 -0.655 -0.685) 0.948 29.131 ( 0.000 0.016 -0.001) 0.016 29.965 ( -0.106 0.929 -3.196) 3.330 30.109 ( 0.588 0.738 4.658) 4.753 30.200 ( -0.691 -6.526 6.135) 8.983 30.558 ( 0.502 15.591 -9.698) 18.368 30.825 ( 0.184 0.351 -2.577) 2.608 30.936 ( -0.409 -0.493 0.879) 1.088 31.267 ( -0.108 -4.306 3.624) 5.629 ======================= Grid point 15 (11/30) ======================= q-point: (-0.32 -0.08 0.57) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -1.507 5.238 -6.533) 8.509 1.331 ( 2.008 -0.677 6.660) 6.989 1.599 ( 3.908 7.084 -1.472) 8.223 1.664 ( -7.611 12.016 0.483) 14.232 1.855 ( 2.181 1.020 -19.140) 19.291 1.892 ( 6.845 -1.941 -6.685) 9.763 2.028 ( -1.649 -1.454 -4.577) 5.078 2.160 ( -5.535 5.993 -4.453) 9.294 2.352 ( 0.806 6.518 -5.360) 8.477 2.397 ( 10.110 -7.096 3.902) 12.953 2.431 ( -0.170 -2.067 8.125) 8.386 2.553 ( -10.560 -4.263 -2.824) 11.733 2.603 ( -3.157 -1.541 8.304) 9.016 2.794 ( 0.760 1.619 2.282) 2.899 2.838 ( 2.717 0.200 -0.688) 2.810 2.934 ( 2.522 -1.910 3.549) 4.754 3.028 ( -1.628 3.630 2.635) 4.772 3.088 ( -0.092 -8.647 1.676) 8.809 3.245 ( 2.990 -4.763 -3.128) 6.436 3.277 ( -0.132 0.768 -3.783) 3.863 3.350 ( 2.889 1.075 -2.099) 3.729 3.427 ( -0.088 -1.592 -0.696) 1.740 3.455 ( -3.599 1.677 0.580) 4.013 3.504 ( 0.328 -0.144 0.458) 0.581 3.655 ( 0.304 0.096 -0.129) 0.344 3.831 ( 3.034 2.105 2.697) 4.573 3.989 ( -3.160 -1.561 -0.031) 3.525 4.001 ( 7.161 -0.968 1.968) 7.489 4.184 ( -0.643 -3.005 -4.656) 5.579 4.212 ( -2.711 3.666 -3.364) 5.667 4.354 ( 3.118 0.133 0.533) 3.166 4.391 ( 3.828 -0.706 -3.905) 5.514 4.462 ( 2.191 -2.546 1.489) 3.674 4.504 ( -0.018 0.571 -0.762) 0.953 4.531 ( -3.147 -0.365 -1.701) 3.596 4.623 ( -1.134 0.599 5.846) 5.985 4.693 ( -0.469 -2.496 0.022) 2.540 4.821 ( 0.661 1.745 -2.025) 2.754 4.922 ( 4.014 3.365 -3.407) 6.249 5.014 ( -2.357 0.786 3.430) 4.236 5.101 ( -2.984 -4.253 -2.244) 5.659 5.347 ( -0.860 5.971 -1.065) 6.126 5.404 ( -1.378 -1.534 -0.100) 2.064 5.493 ( 0.554 3.395 0.904) 3.557 5.522 ( -3.475 2.543 3.247) 5.393 5.574 ( -2.227 -1.309 -1.114) 2.813 5.696 ( 3.011 -5.129 3.571) 6.937 5.788 ( -0.827 2.079 0.567) 2.308 5.891 ( 0.102 -1.503 0.083) 1.508 5.932 ( -1.094 -1.988 0.119) 2.272 5.964 ( 0.613 -1.076 -0.009) 1.239 6.113 ( -0.716 -0.717 -2.690) 2.874 6.179 ( 3.392 1.713 2.849) 4.749 6.221 ( -0.763 -3.537 0.126) 3.620 6.291 ( 0.048 -1.632 -2.080) 2.644 6.421 ( -1.344 -4.387 2.161) 5.072 6.717 ( 0.026 0.613 -6.049) 6.080 6.860 ( -0.365 2.738 6.336) 6.912 6.944 ( -0.858 -0.731 -6.412) 6.510 7.046 ( 1.518 -0.066 4.541) 4.789 7.158 ( -2.428 5.489 0.495) 6.022 8.800 ( 0.447 -0.112 -0.441) 0.638 8.823 ( -0.256 -0.305 1.232) 1.295 9.504 ( 0.185 0.394 0.045) 0.437 10.231 ( 0.080 -0.660 -5.588) 5.628 10.326 ( -1.116 0.638 -1.747) 2.170 10.363 ( -3.957 1.732 4.529) 6.259 10.495 ( -0.268 -0.050 -0.804) 0.849 10.543 ( 3.553 -2.189 2.597) 4.915 10.591 ( 1.164 -2.464 3.895) 4.754 11.669 ( 0.136 -0.001 0.172) 0.219 11.959 ( -0.535 -0.119 -0.285) 0.617 12.543 ( 0.355 2.078 0.425) 2.150 12.730 ( 0.887 2.290 -0.558) 2.518 13.086 ( 0.224 -0.304 0.030) 0.379 13.374 ( 1.195 7.730 -2.223) 8.132 13.585 ( -1.232 -1.818 4.675) 5.165 14.015 ( 0.196 -1.201 -4.315) 4.484 14.099 ( 0.927 1.437 3.287) 3.706 15.264 ( -3.655 -1.604 -3.906) 5.584 15.569 ( 2.043 -1.922 2.604) 3.827 18.208 ( 0.394 0.253 -2.193) 2.242 18.296 ( -0.023 1.225 4.380) 4.548 21.059 ( 0.563 -1.845 0.851) 2.108 25.884 ( -0.265 0.731 1.224) 1.450 26.635 ( 0.936 -1.049 -1.418) 1.997 26.711 ( 0.379 0.321 5.373) 5.396 27.977 ( 0.395 0.234 0.399) 0.608 29.130 ( -0.001 -0.013 -0.006) 0.014 29.964 ( 0.752 1.324 -5.461) 5.669 30.077 ( -4.717 -1.399 -2.956) 5.740 30.193 ( -2.610 -0.592 -0.881) 2.818 30.427 ( 5.413 -1.031 2.720) 6.145 30.879 ( -0.320 3.798 -3.282) 5.030 31.009 ( 3.205 3.736 2.798) 5.662 31.187 ( -3.609 -6.733 -0.681) 7.670 ======================= Grid point 16 (12/30) ======================= q-point: (-0.32 -0.08 -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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -3.467 4.078 -5.654) 7.786 1.278 ( -1.558 -0.395 7.470) 7.641 1.544 ( -8.358 -6.347 -6.262) 12.221 1.654 ( -6.013 -4.178 1.481) 7.471 1.803 ( -4.609 -2.162 -16.038) 16.826 1.998 ( -1.062 -1.098 -4.278) 4.543 2.137 ( -3.636 -0.825 -4.401) 5.768 2.158 ( 1.763 15.522 -8.542) 17.805 2.229 ( 2.434 -3.113 -7.542) 8.514 2.326 ( 1.540 11.786 7.674) 14.148 2.445 ( 0.456 -1.576 4.056) 4.375 2.564 ( -0.937 -4.081 3.884) 5.711 2.678 ( 0.969 -15.477 6.720) 16.901 2.801 ( 3.653 3.820 2.523) 5.857 2.884 ( -0.699 0.324 2.046) 2.186 2.907 ( -0.514 -3.211 1.702) 3.670 2.984 ( 3.726 4.715 -1.127) 6.114 3.062 ( 2.905 -0.816 0.513) 3.061 3.273 ( 1.308 0.423 -1.482) 2.021 3.294 ( 2.265 0.310 -2.596) 3.459 3.362 ( -0.425 -1.136 -1.512) 1.938 3.398 ( -1.845 -0.021 -2.962) 3.489 3.479 ( 0.018 0.855 3.066) 3.183 3.491 ( 1.441 0.645 -0.701) 1.727 3.696 ( 1.837 0.120 3.936) 4.345 3.829 ( -3.361 -3.380 2.696) 5.476 3.950 ( 3.187 -2.201 -2.440) 4.578 3.972 ( -0.965 -0.293 -1.121) 1.508 4.187 ( 1.920 -0.956 -2.289) 3.137 4.247 ( -1.616 2.515 -5.655) 6.397 4.304 ( -1.210 -2.460 -0.917) 2.890 4.379 ( 1.356 -5.749 -4.625) 7.502 4.479 ( -1.951 1.453 2.222) 3.295 4.516 ( 0.100 -4.535 -0.470) 4.560 4.569 ( 0.839 2.562 5.174) 5.834 4.623 ( 0.563 3.717 4.140) 5.592 4.662 ( 3.520 0.458 -3.498) 4.983 4.827 ( -2.581 -3.834 -1.663) 4.911 4.890 ( -1.868 2.402 -5.218) 6.040 5.053 ( 0.124 3.974 5.629) 6.891 5.115 ( 4.162 -1.769 -0.521) 4.553 5.359 ( -1.220 -0.513 -0.611) 1.457 5.427 ( -5.837 -1.789 -0.920) 6.174 5.473 ( -2.613 2.605 1.317) 3.918 5.496 ( -3.454 4.923 4.050) 7.250 5.622 ( 5.782 4.896 -0.863) 7.625 5.684 ( 3.689 -3.520 4.239) 6.631 5.744 ( -1.201 -0.603 -3.027) 3.311 5.871 ( -0.817 3.755 -1.887) 4.281 5.934 ( 1.170 -1.167 -0.475) 1.720 5.975 ( 1.178 -4.222 1.669) 4.690 6.101 ( -0.317 0.285 -3.013) 3.043 6.159 ( 0.464 0.020 0.224) 0.515 6.201 ( 1.958 -2.054 -0.485) 2.879 6.323 ( 0.951 -0.741 -0.058) 1.207 6.445 ( 6.807 2.544 3.889) 8.243 6.712 ( -3.089 -0.407 -5.803) 6.587 6.856 ( -0.362 0.922 2.562) 2.747 6.944 ( -0.440 0.810 -1.561) 1.813 7.037 ( -0.661 -1.010 1.447) 1.885 7.186 ( -3.898 2.271 3.307) 5.593 8.796 ( -0.031 -0.462 -0.514) 0.692 8.826 ( 0.419 0.256 1.215) 1.311 9.505 ( -0.385 -0.188 0.065) 0.433 10.217 ( -0.293 0.665 -6.342) 6.384 10.277 ( -1.325 1.363 -0.539) 1.975 10.416 ( -0.716 0.740 3.083) 3.251 10.504 ( 0.890 -0.063 -2.164) 2.341 10.553 ( 1.768 1.374 0.326) 2.263 10.573 ( 2.282 -3.566 7.636) 8.731 11.669 ( -0.002 -0.139 0.169) 0.219 11.958 ( 0.093 0.295 -0.380) 0.490 12.548 ( -1.738 -0.250 0.914) 1.979 12.731 ( -2.324 -0.744 -0.466) 2.484 13.086 ( 0.337 -0.169 -0.005) 0.377 13.371 ( -7.691 -1.128 -2.359) 8.123 13.592 ( 1.805 1.325 5.258) 5.715 14.014 ( 1.394 -0.313 -4.416) 4.642 14.099 ( -1.617 -1.047 3.298) 3.819 15.264 ( 1.617 3.641 -3.890) 5.568 15.569 ( 1.896 -2.008 2.540) 3.752 18.229 ( 1.111 -0.334 -1.976) 2.292 18.280 ( -2.390 0.029 4.762) 5.328 21.050 ( 1.540 -0.667 -0.017) 1.679 25.888 ( -0.594 0.305 1.646) 1.776 26.642 ( 1.566 -1.025 -1.307) 2.283 26.700 ( -0.990 -0.332 4.788) 4.901 27.976 ( -0.245 -0.395 0.370) 0.594 29.130 ( 0.013 0.001 -0.006) 0.014 29.966 ( -1.334 -0.643 -5.025) 5.238 30.082 ( 1.942 4.000 -4.256) 6.155 30.175 ( -0.423 3.476 -0.411) 3.525 30.438 ( 1.567 -5.971 3.146) 6.929 30.914 ( -4.345 -1.860 -3.857) 6.100 30.949 ( -2.520 0.662 1.534) 3.023 31.213 ( 6.069 2.238 1.303) 6.598 ======================= Grid point 17 (13/30) ======================= q-point: (-0.10 -0.10 0.10) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -0.000 -0.000 -22.534) 22.534 0.464 ( -0.000 -0.000 -22.534) 22.534 1.022 ( -0.000 -0.000 -42.770) 42.770 1.321 ( -0.000 -0.000 -1.418) 1.418 1.660 ( 0.000 0.000 7.086) 7.086 1.702 ( -0.000 -0.000 -5.099) 5.099 1.702 ( -0.000 -0.000 -5.099) 5.099 2.101 ( 0.000 0.000 1.466) 1.466 2.226 ( -0.000 -0.000 -8.200) 8.200 2.437 ( -0.000 -0.000 -6.018) 6.018 2.629 ( -0.000 -0.000 -1.214) 1.214 2.629 ( -0.000 -0.000 -1.214) 1.214 2.863 ( 0.000 0.000 5.811) 5.811 2.926 ( 0.000 0.000 6.747) 6.747 2.926 ( 0.000 0.000 6.747) 6.747 3.023 ( 0.000 0.000 7.279) 7.279 3.069 ( 0.000 0.000 2.920) 2.920 3.119 ( -0.000 -0.000 -6.931) 6.931 3.119 ( -0.000 -0.000 -6.931) 6.931 3.124 ( -0.000 -0.000 -0.011) 0.011 3.436 ( -0.000 -0.000 -4.989) 4.989 3.676 ( 0.000 0.000 2.660) 2.660 3.701 ( 0.000 0.000 2.721) 2.721 3.793 ( 0.000 0.000 2.562) 2.562 3.793 ( 0.000 0.000 2.562) 2.562 3.794 ( -0.000 -0.000 -1.127) 1.127 3.850 ( -0.000 -0.000 -7.940) 7.940 3.929 ( -0.000 -0.000 -5.986) 5.986 3.975 ( -0.000 -0.000 -5.217) 5.217 4.026 ( 0.000 0.000 4.508) 4.508 4.026 ( 0.000 0.000 4.508) 4.508 4.240 ( -0.000 -0.000 -1.790) 1.790 4.340 ( 0.000 0.000 2.053) 2.053 4.340 ( 0.000 0.000 2.053) 2.053 4.428 ( -0.000 -0.000 -2.489) 2.489 4.581 ( -0.000 -0.000 -1.868) 1.868 4.637 ( -0.000 -0.000 -4.592) 4.592 4.637 ( -0.000 -0.000 -4.592) 4.592 5.039 ( 0.000 0.000 2.417) 2.417 5.058 ( 0.000 0.000 1.577) 1.577 5.399 ( -0.000 -0.000 -1.471) 1.471 5.399 ( -0.000 -0.000 -1.471) 1.471 5.555 ( 0.000 0.000 5.920) 5.920 5.583 ( 0.000 0.000 6.176) 6.176 5.583 ( 0.000 0.000 6.176) 6.176 5.747 ( -0.000 -0.000 -0.804) 0.804 5.761 ( 0.000 0.000 1.994) 1.994 5.761 ( 0.000 0.000 1.994) 1.994 5.944 ( -0.000 -0.000 -3.467) 3.467 5.944 ( -0.000 -0.000 -3.467) 3.467 6.025 ( -0.000 -0.000 -0.513) 0.513 6.025 ( -0.000 -0.000 -0.513) 0.513 6.185 ( -0.000 -0.000 -0.507) 0.507 6.187 ( -0.000 -0.000 -1.799) 1.799 6.187 ( -0.000 -0.000 -1.799) 1.799 6.684 ( 0.000 0.000 5.315) 5.315 6.827 ( -0.000 -0.000 -3.344) 3.344 6.827 ( -0.000 -0.000 -3.344) 3.344 6.959 ( 0.000 0.000 3.396) 3.396 7.005 ( 0.000 0.000 2.780) 2.780 7.482 ( 0.000 0.000 6.811) 6.811 8.771 ( -0.000 -0.000 -0.601) 0.601 8.771 ( -0.000 -0.000 -0.601) 0.601 9.480 ( 0.000 0.000 0.068) 0.068 10.159 ( -0.000 -0.000 -8.483) 8.483 10.377 ( 0.000 0.000 0.523) 0.523 10.454 ( 0.000 0.000 6.235) 6.235 10.454 ( 0.000 0.000 6.235) 6.235 10.609 ( -0.000 -0.000 -0.071) 0.071 10.609 ( -0.000 -0.000 -0.071) 0.071 11.658 ( -0.000 -0.000 -0.082) 0.082 11.915 ( 0.000 0.000 0.911) 0.911 12.516 ( -0.000 -0.000 -2.407) 2.407 12.584 ( -0.000 -0.000 -2.068) 2.068 13.108 ( 0.000 0.000 0.013) 0.013 13.184 ( -0.000 -0.000 -1.022) 1.022 13.184 ( -0.000 -0.000 -1.022) 1.022 13.979 ( -0.000 -0.000 -2.314) 2.314 13.979 ( -0.000 -0.000 -2.314) 2.314 15.512 ( 0.000 0.000 5.974) 5.974 15.687 ( -0.000 -0.000 -2.247) 2.247 18.181 ( -0.000 -0.000 -0.425) 0.425 18.181 ( -0.000 -0.000 -0.425) 0.425 21.075 ( -0.000 -0.000 -1.048) 1.048 25.929 ( 0.000 0.000 1.960) 1.960 26.603 ( -0.000 -0.000 -0.652) 0.652 26.603 ( -0.000 -0.000 -0.652) 0.652 27.934 ( -0.000 -0.000 -0.401) 0.401 29.131 ( -0.000 -0.000 -0.002) 0.002 29.920 ( -0.000 -0.000 -2.654) 2.654 30.208 ( 0.000 0.000 2.986) 2.986 30.208 ( 0.000 0.000 2.986) 2.986 30.765 ( -0.000 -0.000 -2.561) 2.561 30.765 ( -0.000 -0.000 -2.561) 2.561 30.951 ( 0.000 0.000 0.940) 0.940 31.217 ( 0.000 0.000 2.094) 2.094 ======================= Grid point 18 (14/30) ======================= q-point: (-0.10 -0.10 0.35) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 1.378 14.152 -15.264) 20.861 1.104 ( 17.207 15.386 -13.762) 26.874 1.235 ( 7.721 -6.416 -10.572) 14.579 1.481 ( 0.973 -1.571 2.294) 2.946 1.641 ( 3.950 6.610 1.217) 7.796 1.749 ( -2.897 9.506 -3.778) 10.632 1.916 ( 19.378 6.513 -10.047) 22.779 2.074 ( -3.067 -0.985 -6.047) 6.852 2.175 ( -1.173 -2.523 -8.739) 9.172 2.238 ( -4.432 4.384 1.561) 6.427 2.543 ( -0.490 -4.477 0.070) 4.504 2.743 ( -5.543 -9.116 6.293) 12.387 2.804 ( 1.696 3.614 1.729) 4.351 2.846 ( -1.376 -2.265 1.267) 2.937 2.922 ( -0.752 1.810 5.604) 5.937 2.974 ( -0.846 -0.560 5.089) 5.189 3.085 ( 5.220 -0.642 0.662) 5.301 3.154 ( -1.334 -5.893 0.693) 6.082 3.164 ( -4.024 5.674 -2.300) 7.327 3.257 ( -2.981 -4.215 -7.274) 8.921 3.295 ( 0.449 2.863 -0.518) 2.944 3.362 ( -4.565 -6.465 -2.963) 8.450 3.375 ( -1.799 -2.524 -6.872) 7.538 3.611 ( -2.576 -0.972 3.546) 4.490 3.767 ( -5.759 0.257 1.933) 6.080 3.819 ( -0.015 -0.411 -2.346) 2.382 3.839 ( 2.377 1.980 4.775) 5.690 4.023 ( 5.461 1.516 -4.965) 7.535 4.061 ( 0.171 -2.067 -0.445) 2.121 4.175 ( 2.492 4.773 -4.296) 6.888 4.183 ( 2.996 2.307 -0.677) 3.841 4.310 ( 2.050 1.941 0.909) 2.966 4.342 ( 1.948 -0.626 1.395) 2.477 4.478 ( -0.629 2.212 -4.407) 4.971 4.545 ( 4.983 0.882 1.587) 5.303 4.631 ( 0.887 1.769 -0.785) 2.129 4.700 ( 4.474 5.078 -1.456) 6.923 4.757 ( 2.888 3.076 -3.914) 5.755 4.879 ( -7.088 -5.403 3.772) 9.678 4.995 ( 3.823 3.486 -6.574) 8.365 5.276 ( -9.626 -4.842 3.682) 11.387 5.341 ( -2.446 -2.338 -0.865) 3.492 5.473 ( 2.318 2.153 1.087) 3.345 5.508 ( -3.987 -0.754 -0.211) 4.063 5.629 ( -1.234 -2.898 1.056) 3.322 5.691 ( 2.891 -4.057 1.741) 5.277 5.763 ( -0.064 -3.057 1.770) 3.533 5.809 ( -0.790 6.503 3.097) 7.246 5.871 ( -1.225 -4.427 1.648) 4.880 5.924 ( -2.509 -2.468 -1.379) 3.780 5.982 ( -0.770 -0.740 1.578) 1.906 6.067 ( 0.613 -3.458 -1.876) 3.982 6.135 ( -0.126 -0.550 -2.881) 2.936 6.188 ( 4.387 3.753 0.468) 5.792 6.266 ( 1.107 1.405 -1.422) 2.285 6.598 ( -4.745 -2.754 2.354) 5.970 6.648 ( -4.770 -5.663 -0.661) 7.433 6.829 ( 0.993 -1.766 -3.286) 3.861 6.953 ( 0.592 3.652 -1.458) 3.977 7.079 ( 1.140 0.587 6.769) 6.890 7.306 ( -3.386 1.166 3.007) 4.677 8.778 ( 0.314 0.100 -0.450) 0.558 8.870 ( -0.049 -0.058 2.851) 2.852 9.493 ( 0.603 0.628 0.049) 0.872 10.112 ( -0.844 -1.056 -5.115) 5.290 10.358 ( 1.781 -1.409 2.478) 3.361 10.466 ( -4.071 -3.727 -4.167) 6.916 10.508 ( 3.813 -0.480 3.953) 5.513 10.591 ( 0.234 0.938 3.000) 3.152 10.619 ( -1.225 2.900 3.822) 4.951 11.666 ( 0.302 0.303 0.106) 0.441 11.952 ( 0.539 0.300 -0.156) 0.636 12.541 ( 1.114 2.389 1.040) 2.833 12.648 ( 2.687 2.970 -2.466) 4.703 13.085 ( -0.455 -0.352 -0.217) 0.615 13.275 ( 2.838 2.996 -2.005) 4.588 13.741 ( 3.765 4.661 15.936) 17.025 13.933 ( -1.671 -1.715 -3.342) 4.111 14.084 ( 3.604 3.276 0.102) 4.872 15.294 ( -6.381 -6.345 -6.193) 10.924 15.610 ( -0.232 -0.296 2.481) 2.510 18.177 ( -1.135 0.816 -0.807) 1.614 18.388 ( 2.944 2.766 7.730) 8.722 21.057 ( 0.803 -1.634 0.043) 1.821 25.940 ( 0.041 1.380 2.969) 3.275 26.598 ( -0.507 0.082 -0.643) 0.823 26.831 ( 3.414 1.267 10.327) 10.950 27.964 ( 1.058 1.008 0.198) 1.475 29.130 ( -0.019 -0.019 -0.005) 0.027 29.866 ( -1.995 -1.545 -4.218) 4.915 30.029 ( -8.012 -9.448 -16.859) 20.921 30.270 ( 1.218 2.543 3.404) 4.420 30.326 ( 2.880 2.238 -0.770) 3.727 30.793 ( 0.895 1.378 -3.198) 3.595 30.971 ( 1.386 0.388 0.509) 1.527 31.305 ( -2.667 -1.308 2.179) 3.684 ======================= Grid point 19 (15/30) ======================= q-point: (-0.10 -0.10 -0.40) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 0.000 0.000 -1.458) 1.458 1.203 ( 0.000 0.000 -30.166) 30.166 1.438 ( 0.000 -0.000 3.383) 3.383 1.703 ( -0.000 0.000 -1.327) 1.327 1.724 ( 0.000 -0.000 -3.938) 3.938 1.886 ( 0.000 0.000 -3.981) 3.981 1.916 ( 0.000 0.000 -5.093) 5.093 2.068 ( 0.000 0.000 -7.565) 7.565 2.164 ( -0.000 0.000 -9.176) 9.176 2.269 ( 0.000 0.000 -0.705) 0.705 2.437 ( 0.000 0.000 4.802) 4.802 2.800 ( -0.000 0.000 -1.286) 1.286 2.845 ( 0.000 -0.000 15.194) 15.194 2.865 ( 0.000 0.000 3.594) 3.594 2.904 ( -0.000 0.000 0.277) 0.277 2.911 ( 0.000 -0.000 1.870) 1.870 2.991 ( 0.000 0.000 8.332) 8.332 3.044 ( 0.000 0.000 -4.359) 4.359 3.155 ( 0.000 0.000 -5.233) 5.233 3.256 ( 0.000 0.000 3.995) 3.995 3.344 ( 0.000 -0.000 -0.023) 0.023 3.376 ( 0.000 0.000 -3.037) 3.037 3.411 ( 0.000 0.000 -5.906) 5.906 3.584 ( 0.000 0.000 4.298) 4.298 3.642 ( 0.000 0.000 -1.068) 1.068 3.833 ( 0.000 0.000 -0.819) 0.819 3.968 ( 0.000 0.000 -0.360) 0.360 4.078 ( 0.000 0.000 6.496) 6.496 4.124 ( 0.000 -0.000 -3.800) 3.800 4.133 ( 0.000 0.000 0.705) 0.705 4.236 ( 0.000 0.000 -5.542) 5.542 4.311 ( 0.000 0.000 -6.481) 6.481 4.405 ( 0.000 0.000 -2.258) 2.258 4.493 ( 0.000 0.000 -0.923) 0.923 4.507 ( 0.000 0.000 -0.495) 0.495 4.606 ( 0.000 0.000 -8.109) 8.109 4.769 ( 0.000 0.000 7.464) 7.464 4.813 ( 0.000 0.000 -2.452) 2.452 4.858 ( 0.000 0.000 0.165) 0.165 5.033 ( 0.000 0.000 -0.645) 0.645 5.126 ( 0.000 0.000 3.679) 3.679 5.305 ( -0.000 0.000 -2.523) 2.523 5.479 ( 0.000 0.000 -2.127) 2.127 5.599 ( 0.000 0.000 5.365) 5.365 5.655 ( -0.000 -0.000 1.202) 1.202 5.672 ( 0.000 0.000 3.750) 3.750 5.692 ( -0.000 0.000 5.038) 5.038 5.708 ( 0.000 0.000 -1.633) 1.633 5.827 ( 0.000 -0.000 -0.343) 0.343 5.852 ( -0.000 0.000 -2.769) 2.769 6.001 ( 0.000 0.000 -0.784) 0.784 6.032 ( 0.000 -0.000 -1.538) 1.538 6.058 ( 0.000 0.000 -1.897) 1.897 6.261 ( 0.000 0.000 -1.279) 1.279 6.381 ( -0.000 -0.000 6.347) 6.347 6.424 ( 0.000 0.000 2.449) 2.449 6.586 ( 0.000 0.000 -4.723) 4.723 6.829 ( 0.000 0.000 -3.351) 3.351 7.004 ( 0.000 0.000 1.751) 1.751 7.120 ( 0.000 -0.000 1.805) 1.805 7.254 ( 0.000 0.000 2.195) 2.195 8.783 ( 0.000 0.000 -0.322) 0.322 8.857 ( 0.000 0.000 1.596) 1.596 9.512 ( 0.000 0.000 0.077) 0.077 10.090 ( 0.000 0.000 -3.709) 3.709 10.332 ( -0.000 0.000 -4.682) 4.682 10.374 ( 0.000 0.000 2.408) 2.408 10.567 ( 0.000 0.000 1.748) 1.748 10.616 ( 0.000 -0.000 4.094) 4.094 10.625 ( -0.000 0.000 5.223) 5.223 11.675 ( 0.000 0.000 0.339) 0.339 11.943 ( 0.000 0.000 -0.624) 0.624 12.618 ( 0.000 0.000 2.766) 2.766 12.740 ( 0.000 0.000 -1.731) 1.731 13.086 ( 0.000 0.000 0.218) 0.218 13.355 ( 0.000 0.000 -2.918) 2.918 13.723 ( 0.000 0.000 5.168) 5.168 13.885 ( 0.000 0.000 -4.496) 4.496 14.197 ( 0.000 0.000 2.471) 2.471 15.130 ( 0.000 0.000 -5.154) 5.154 15.611 ( 0.000 0.000 2.868) 2.868 18.172 ( 0.000 0.000 -1.171) 1.171 18.440 ( 0.000 0.000 5.720) 5.720 21.047 ( 0.000 0.000 0.898) 0.898 25.963 ( 0.000 0.000 3.724) 3.724 26.591 ( 0.000 0.000 -0.643) 0.643 26.854 ( 0.000 0.000 6.725) 6.725 27.992 ( 0.000 0.000 0.686) 0.686 29.130 ( 0.000 0.000 -0.015) 0.015 29.807 ( 0.000 0.000 -9.039) 9.039 29.876 ( 0.000 0.000 -7.378) 7.378 30.319 ( -0.000 0.000 4.010) 4.010 30.408 ( 0.000 -0.000 -0.493) 0.493 30.831 ( 0.000 0.000 -4.328) 4.328 31.011 ( 0.000 0.000 -1.391) 1.391 31.214 ( 0.000 0.000 4.520) 4.520 ======================= Grid point 22 (16/30) ======================= q-point: ( 0.13 -0.12 0.12) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.533 17.447 -0.000) 17.456 0.570 ( 5.014 21.988 -0.000) 22.552 1.271 ( -13.069 42.012 -0.000) 43.998 1.351 ( 9.549 15.334 -0.000) 18.064 1.526 ( -1.131 -8.586 0.000) 8.660 1.611 ( 1.008 -1.589 0.000) 1.882 1.779 ( 0.443 6.218 -0.000) 6.233 2.056 ( -0.575 -6.330 0.000) 6.356 2.081 ( -0.103 -2.272 0.000) 2.275 2.246 ( 1.240 -6.479 0.000) 6.596 2.667 ( 8.297 1.322 0.000) 8.401 2.711 ( -8.125 0.306 -0.000) 8.131 2.911 ( 0.345 -5.138 0.000) 5.150 2.914 ( -1.334 -3.999 0.000) 4.215 2.947 ( -0.245 -1.453 0.000) 1.474 3.011 ( 1.293 -0.097 0.000) 1.296 3.076 ( -0.900 -0.011 -0.000) 0.901 3.088 ( -0.623 1.613 -0.000) 1.729 3.186 ( 1.806 3.857 -0.000) 4.259 3.209 ( -0.672 0.890 -0.000) 1.116 3.236 ( 0.384 6.093 -0.000) 6.105 3.376 ( 0.799 -8.930 0.000) 8.965 3.423 ( -2.173 -18.303 0.000) 18.431 3.697 ( 0.614 -1.239 0.000) 1.383 3.819 ( 5.062 -3.006 0.000) 5.887 3.830 ( 3.987 4.321 -0.000) 5.880 3.890 ( -8.997 8.569 -0.000) 12.425 3.933 ( -1.415 -0.457 -0.000) 1.487 3.988 ( 3.717 8.612 -0.000) 9.380 4.055 ( -1.232 -2.803 0.000) 3.062 4.183 ( -0.143 1.653 -0.000) 1.660 4.307 ( 1.098 4.865 -0.000) 4.987 4.391 ( 0.023 -0.577 0.000) 0.578 4.483 ( 1.216 7.012 -0.000) 7.116 4.509 ( 0.813 -3.299 0.000) 3.398 4.517 ( -4.468 0.855 -0.000) 4.549 4.624 ( -2.715 2.968 -0.000) 4.023 4.708 ( 2.183 7.290 -0.000) 7.610 4.743 ( 1.574 9.758 -0.000) 9.884 5.023 ( 0.372 -3.364 0.000) 3.384 5.351 ( -2.184 -1.914 -0.000) 2.903 5.412 ( 2.244 2.618 -0.000) 3.448 5.437 ( 5.175 -9.739 0.000) 11.029 5.519 ( 1.394 -10.343 0.000) 10.437 5.675 ( 1.613 -3.281 0.000) 3.656 5.698 ( -9.521 -3.199 -0.000) 10.044 5.728 ( -2.110 -4.795 0.000) 5.239 5.852 ( -0.038 3.425 -0.000) 3.426 5.962 ( 1.875 4.029 -0.000) 4.444 5.969 ( 1.624 5.369 -0.000) 5.609 6.022 ( -3.014 -0.636 -0.000) 3.080 6.035 ( 3.003 -6.567 0.000) 7.221 6.055 ( -0.522 6.572 -0.000) 6.593 6.163 ( -3.317 0.009 -0.000) 3.317 6.217 ( 0.677 0.280 0.000) 0.732 6.646 ( 0.578 -4.554 0.000) 4.591 6.772 ( -1.152 -1.991 0.000) 2.300 6.902 ( 0.664 5.729 -0.000) 5.768 6.989 ( -11.016 -3.877 -0.000) 11.678 7.146 ( 14.490 -5.858 0.000) 15.630 7.184 ( -0.043 -0.498 0.000) 0.500 8.774 ( -0.080 0.823 -0.000) 0.826 8.928 ( -0.031 -2.330 0.000) 2.330 9.487 ( 0.010 0.641 -0.000) 0.641 10.073 ( 0.355 0.826 -0.000) 0.899 10.371 ( -3.123 -0.941 -0.000) 3.262 10.492 ( -0.224 -4.202 0.000) 4.208 10.519 ( 0.240 -2.320 0.000) 2.333 10.565 ( -2.555 -2.570 0.000) 3.624 10.698 ( 2.431 8.500 -0.000) 8.841 11.663 ( 0.002 0.520 -0.000) 0.520 11.945 ( -0.019 1.006 -0.000) 1.006 12.509 ( 1.379 1.646 -0.000) 2.147 12.587 ( 0.014 2.473 -0.000) 2.473 13.089 ( 0.134 -0.978 0.000) 0.987 13.193 ( 0.324 1.474 -0.000) 1.509 13.963 ( -0.467 1.027 -0.000) 1.128 13.982 ( 0.461 2.413 -0.000) 2.457 14.100 ( 0.506 -5.615 0.000) 5.638 15.219 ( -0.001 -4.341 0.000) 4.341 15.649 ( -0.030 0.409 -0.000) 0.411 18.205 ( 1.525 2.245 -0.000) 2.714 18.466 ( 0.725 -3.268 0.000) 3.348 21.074 ( -2.909 0.958 -0.000) 3.063 25.943 ( 1.456 -0.715 0.000) 1.622 26.631 ( 0.729 2.806 -0.000) 2.899 27.038 ( -2.645 -3.745 0.000) 4.585 27.953 ( -0.048 1.806 -0.000) 1.807 29.131 ( 0.000 -0.016 0.000) 0.016 29.736 ( 0.226 -1.343 0.000) 1.362 29.857 ( -0.408 -2.141 0.000) 2.180 30.211 ( 0.449 -2.458 0.000) 2.499 30.355 ( -0.266 8.989 -0.000) 8.993 30.746 ( 0.227 0.958 -0.000) 0.985 30.971 ( -0.102 0.695 -0.000) 0.702 31.343 ( 0.697 -3.705 0.000) 3.770 ======================= Grid point 23 (17/30) ======================= q-point: ( 0.13 -0.12 0.38) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.485 7.021 -0.000) 7.038 1.068 ( 6.529 -3.886 0.000) 7.598 1.357 ( 6.553 -9.688 0.000) 11.696 1.573 ( 0.837 -2.573 0.000) 2.706 1.608 ( 13.577 20.119 -0.000) 24.271 1.795 ( 4.311 -13.593 0.000) 14.261 1.909 ( -1.296 -6.160 0.000) 6.294 1.928 ( -7.183 11.312 -0.000) 13.400 2.018 ( -0.989 0.307 -0.000) 1.036 2.546 ( -3.932 -2.269 -0.000) 4.540 2.593 ( -13.191 -4.905 -0.000) 14.073 2.749 ( 8.608 23.671 -0.000) 25.187 2.764 ( -0.390 -0.912 0.000) 0.992 2.876 ( 2.186 -9.607 0.000) 9.853 2.943 ( 2.314 -3.882 0.000) 4.519 2.964 ( 1.672 4.436 -0.000) 4.741 3.025 ( 1.837 1.165 0.000) 2.175 3.053 ( 1.157 -0.014 0.000) 1.157 3.220 ( -1.026 -0.889 -0.000) 1.357 3.222 ( -4.066 0.192 -0.000) 4.070 3.264 ( -0.361 2.097 -0.000) 2.128 3.315 ( 3.740 6.113 -0.000) 7.166 3.371 ( -1.317 2.889 -0.000) 3.175 3.663 ( -1.465 1.450 -0.000) 2.061 3.798 ( -5.012 -1.379 -0.000) 5.198 3.915 ( -3.937 7.645 -0.000) 8.599 3.921 ( 4.561 -0.257 0.000) 4.568 3.971 ( 1.931 -2.248 0.000) 2.963 3.993 ( 0.900 2.888 -0.000) 3.025 4.168 ( -3.803 -1.833 -0.000) 4.222 4.241 ( 0.139 6.238 -0.000) 6.239 4.313 ( -0.206 -3.139 0.000) 3.146 4.412 ( 2.965 -0.962 0.000) 3.117 4.451 ( -3.845 5.136 -0.000) 6.416 4.467 ( 1.670 -4.162 0.000) 4.484 4.637 ( -6.270 -1.906 -0.000) 6.553 4.703 ( 4.134 2.924 0.000) 5.063 4.864 ( -3.578 1.632 -0.000) 3.933 4.905 ( -2.104 6.430 -0.000) 6.765 5.053 ( 0.741 3.209 -0.000) 3.293 5.229 ( -4.534 -4.206 -0.000) 6.184 5.261 ( -0.310 -0.876 0.000) 0.929 5.493 ( 12.226 -5.011 0.000) 13.213 5.530 ( -3.599 -5.207 0.000) 6.330 5.579 ( 4.509 3.867 0.000) 5.940 5.591 ( 6.806 -0.958 0.000) 6.873 5.623 ( 1.811 -5.289 0.000) 5.591 5.823 ( -0.741 -4.361 0.000) 4.424 5.873 ( -3.250 -3.421 0.000) 4.718 5.941 ( -6.094 4.396 -0.000) 7.514 5.975 ( -3.832 -1.035 -0.000) 3.970 6.058 ( -1.665 -1.195 -0.000) 2.050 6.091 ( -3.050 6.005 -0.000) 6.736 6.231 ( 1.097 -1.050 0.000) 1.518 6.339 ( 8.770 4.683 0.000) 9.942 6.555 ( -1.646 -1.876 0.000) 2.496 6.561 ( -9.173 -3.821 -0.000) 9.937 6.729 ( 4.078 -3.939 0.000) 5.670 7.033 ( -0.351 4.230 -0.000) 4.244 7.147 ( -1.267 -0.964 -0.000) 1.592 7.256 ( 4.932 -8.438 0.000) 9.774 8.789 ( -0.659 1.104 -0.000) 1.286 8.875 ( 0.045 -1.399 0.000) 1.400 9.508 ( 0.333 0.494 -0.000) 0.596 10.086 ( -2.539 1.857 -0.000) 3.146 10.306 ( -3.052 -3.517 0.000) 4.657 10.364 ( 4.115 -1.347 0.000) 4.330 10.506 ( 3.080 -2.274 0.000) 3.829 10.529 ( 4.216 -3.617 0.000) 5.555 10.866 ( -5.811 8.359 -0.000) 10.180 11.679 ( 0.029 0.543 -0.000) 0.543 11.939 ( -0.325 -0.801 0.000) 0.864 12.606 ( 4.653 -1.172 0.000) 4.798 12.690 ( 0.124 4.405 -0.000) 4.407 13.084 ( 0.033 0.605 -0.000) 0.606 13.316 ( 3.092 3.763 -0.000) 4.871 13.830 ( -4.127 -10.120 0.000) 10.929 13.885 ( -4.641 1.470 -0.000) 4.869 14.165 ( 4.821 2.522 0.000) 5.441 15.076 ( -0.502 -5.429 0.000) 5.452 15.665 ( -1.587 2.347 -0.000) 2.833 18.202 ( -3.430 1.247 -0.000) 3.650 18.471 ( 3.772 -3.239 0.000) 4.972 21.058 ( -0.794 2.353 -0.000) 2.483 25.980 ( 2.605 -1.993 0.000) 3.280 26.655 ( -5.319 4.374 -0.000) 6.886 26.915 ( 1.390 -2.942 0.000) 3.254 27.998 ( 0.167 1.369 -0.000) 1.379 29.130 ( -0.027 -0.004 -0.000) 0.027 29.716 ( -1.029 0.203 -0.000) 1.049 29.782 ( -0.443 -1.538 0.000) 1.601 30.221 ( 6.173 -5.296 0.000) 8.134 30.528 ( -4.984 9.986 -0.000) 11.161 30.783 ( -0.032 1.381 -0.000) 1.381 30.985 ( 0.585 0.288 0.000) 0.652 31.256 ( 0.960 -4.925 0.000) 5.018 ======================= Grid point 24 (18/30) ======================= q-point: ( 0.13 -0.12 -0.38) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -6.556 -1.666 -0.000) 6.765 1.035 ( 2.155 -9.516 0.000) 9.757 1.383 ( 10.354 -6.293 0.000) 12.117 1.535 ( -12.802 -8.973 -0.000) 15.633 1.562 ( 1.737 -0.741 0.000) 1.889 1.757 ( 7.996 -2.522 0.000) 8.384 1.978 ( -6.205 6.090 -0.000) 8.694 2.005 ( 3.912 -1.396 0.000) 4.154 2.126 ( -3.683 3.887 -0.000) 5.355 2.467 ( -2.941 2.824 -0.000) 4.078 2.523 ( 3.373 3.176 0.000) 4.633 2.642 ( -8.303 -2.762 -0.000) 8.751 2.798 ( 0.592 2.943 -0.000) 3.002 2.863 ( -2.176 -3.592 0.000) 4.199 2.904 ( 5.010 -5.348 0.000) 7.328 3.031 ( -2.482 0.243 -0.000) 2.494 3.089 ( 1.507 -1.011 0.000) 1.814 3.142 ( 4.347 3.600 0.000) 5.645 3.178 ( -2.815 3.451 -0.000) 4.454 3.258 ( -9.893 -1.972 -0.000) 10.087 3.265 ( -2.025 1.321 -0.000) 2.417 3.339 ( -3.622 -3.299 -0.000) 4.899 3.349 ( -3.160 0.247 -0.000) 3.170 3.551 ( 7.022 -0.535 0.000) 7.042 3.673 ( -0.974 2.198 -0.000) 2.405 3.939 ( -8.954 3.959 -0.000) 9.791 3.956 ( -0.896 0.334 -0.000) 0.956 4.008 ( 0.232 0.014 0.000) 0.232 4.070 ( 2.261 -6.715 0.000) 7.085 4.157 ( -1.414 1.997 -0.000) 2.447 4.234 ( -6.910 0.228 -0.000) 6.913 4.393 ( -4.632 2.364 -0.000) 5.201 4.395 ( 1.824 -3.349 0.000) 3.813 4.456 ( 4.807 11.837 -0.000) 12.776 4.490 ( 2.080 -1.188 0.000) 2.395 4.566 ( 3.022 3.350 -0.000) 4.512 4.743 ( -0.176 -4.872 0.000) 4.875 4.851 ( -8.199 2.025 -0.000) 8.446 4.869 ( -2.315 -0.566 -0.000) 2.383 5.043 ( -2.578 -0.996 -0.000) 2.763 5.146 ( 1.828 1.586 0.000) 2.420 5.319 ( -1.172 2.893 -0.000) 3.121 5.443 ( 2.823 -8.625 0.000) 9.075 5.473 ( 6.101 -0.107 0.000) 6.102 5.504 ( 0.644 -4.221 0.000) 4.270 5.702 ( 3.463 -1.374 0.000) 3.725 5.793 ( 5.450 -4.033 0.000) 6.780 5.826 ( 4.081 0.300 0.000) 4.092 5.900 ( -3.297 3.287 -0.000) 4.656 5.908 ( 1.926 4.703 -0.000) 5.082 5.950 ( -1.267 2.578 -0.000) 2.872 6.007 ( -0.912 3.744 -0.000) 3.853 6.153 ( -3.009 4.385 -0.000) 5.318 6.242 ( 0.915 -0.745 0.000) 1.180 6.323 ( -2.738 -7.054 0.000) 7.567 6.538 ( 2.053 0.664 0.000) 2.157 6.595 ( 1.215 11.221 -0.000) 11.286 6.754 ( 4.201 -2.981 0.000) 5.151 7.013 ( -4.293 0.032 -0.000) 4.293 7.156 ( 0.603 1.365 -0.000) 1.492 7.167 ( 7.955 -10.393 0.000) 13.088 8.790 ( -1.094 0.724 -0.000) 1.312 8.878 ( 1.427 0.044 0.000) 1.428 9.507 ( -0.486 -0.360 -0.000) 0.604 10.072 ( -1.543 1.468 -0.000) 2.129 10.307 ( 3.522 3.128 0.000) 4.710 10.399 ( 1.495 -1.315 0.000) 1.991 10.527 ( 3.604 -4.316 0.000) 5.623 10.572 ( 5.269 -3.169 0.000) 6.149 10.821 ( -10.825 5.932 -0.000) 12.343 11.679 ( -0.536 -0.040 -0.000) 0.538 11.940 ( 0.809 0.353 0.000) 0.883 12.588 ( 0.766 -5.501 0.000) 5.554 12.689 ( -4.408 -0.148 -0.000) 4.411 13.088 ( -0.809 0.009 -0.000) 0.809 13.313 ( -4.195 -3.183 -0.000) 5.266 13.810 ( 10.372 3.485 0.000) 10.941 13.887 ( -1.475 4.787 -0.000) 5.009 14.163 ( -2.516 -4.957 0.000) 5.559 15.076 ( 5.426 0.505 0.000) 5.450 15.667 ( -2.342 1.642 -0.000) 2.860 18.175 ( -1.519 2.058 -0.000) 2.558 18.461 ( 2.722 -3.872 0.000) 4.733 21.106 ( -1.351 2.730 -0.000) 3.046 25.954 ( 1.378 -3.476 0.000) 3.739 26.635 ( -3.743 3.646 -0.000) 5.225 26.967 ( 3.080 1.426 0.000) 3.394 28.001 ( -1.369 -0.072 -0.000) 1.371 29.130 ( 0.004 0.026 -0.000) 0.027 29.703 ( 0.027 0.462 -0.000) 0.463 29.801 ( 1.328 1.289 0.000) 1.850 30.212 ( 5.004 -6.417 0.000) 8.137 30.532 ( -9.712 4.949 -0.000) 10.900 30.779 ( -1.408 -0.164 -0.000) 1.418 30.994 ( -0.558 -0.207 -0.000) 0.595 31.238 ( 4.967 -1.726 0.000) 5.259 ======================= Grid point 26 (19/30) ======================= q-point: ( 0.35 -0.15 0.15) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.183 3.552 5.070) 6.961 1.186 ( -0.063 6.778 28.129) 28.934 1.388 ( -3.637 -7.675 4.916) 9.814 1.470 ( 0.712 7.045 -1.038) 7.157 1.553 ( 1.959 -2.055 1.870) 3.400 1.849 ( 0.744 -10.155 9.994) 14.268 1.961 ( 1.059 -6.897 2.074) 7.280 2.003 ( -4.214 5.396 -0.995) 6.918 2.167 ( -3.300 3.834 4.035) 6.471 2.411 ( 4.995 13.966 -1.369) 14.895 2.608 ( 3.335 0.848 -4.525) 5.685 2.691 ( -4.747 4.218 -2.809) 6.944 2.762 ( 2.800 -4.082 -3.281) 5.939 2.812 ( 0.028 -4.188 -3.797) 5.654 2.891 ( 1.062 3.439 0.900) 3.710 2.991 ( -1.059 1.567 -1.032) 2.155 3.065 ( -0.503 -2.160 -1.451) 2.650 3.140 ( -0.670 0.800 1.899) 2.167 3.165 ( -1.052 -2.891 4.818) 5.716 3.242 ( -1.316 2.885 -1.359) 3.450 3.296 ( -0.558 1.107 2.009) 2.360 3.362 ( 0.808 4.168 0.038) 4.246 3.401 ( -0.484 1.772 5.440) 5.742 3.616 ( 2.503 -3.010 -3.556) 5.288 3.739 ( 5.858 -0.990 1.176) 6.056 3.873 ( -2.622 -0.237 -2.650) 3.735 3.895 ( -0.496 2.647 -1.312) 2.995 3.982 ( -0.867 -1.513 1.447) 2.266 4.129 ( -2.384 5.087 -0.934) 5.695 4.193 ( 1.014 3.937 1.038) 4.196 4.308 ( 0.027 10.886 5.450) 12.174 4.387 ( -3.367 -1.081 1.840) 3.986 4.426 ( 1.309 0.808 -0.452) 1.604 4.441 ( 0.165 2.403 5.576) 6.074 4.568 ( -1.571 -1.877 1.150) 2.704 4.639 ( -0.623 4.334 0.862) 4.462 4.705 ( 0.267 2.188 1.816) 2.856 4.840 ( 0.948 1.488 -1.940) 2.622 4.892 ( 1.839 3.095 -6.591) 7.510 5.049 ( 0.843 2.538 3.752) 4.607 5.198 ( 4.900 -6.280 -4.464) 9.131 5.262 ( 0.607 -3.742 -0.919) 3.901 5.372 ( -4.316 -3.290 2.298) 5.894 5.480 ( 0.455 -3.911 -3.310) 5.144 5.534 ( 1.827 -2.742 2.762) 4.299 5.549 ( -1.373 -5.718 -0.877) 5.945 5.707 ( -2.142 -2.724 2.454) 4.246 5.836 ( -2.175 -2.044 2.217) 3.718 5.901 ( -0.920 -3.716 -3.984) 5.525 5.949 ( 1.417 2.463 -3.881) 4.810 6.038 ( -0.711 2.052 -0.641) 2.264 6.126 ( 4.138 2.163 2.749) 5.419 6.147 ( -4.563 3.975 -2.135) 6.417 6.208 ( -0.758 2.434 2.720) 3.728 6.245 ( 0.537 -0.215 2.706) 2.767 6.562 ( 1.634 -2.533 -0.246) 3.024 6.748 ( -1.555 -3.973 1.656) 4.577 6.786 ( -6.890 -6.079 -2.172) 9.441 6.925 ( 8.460 -3.173 -3.158) 9.571 7.028 ( -0.425 2.993 0.195) 3.029 7.177 ( 1.803 -2.755 -1.109) 3.474 8.799 ( -0.169 1.106 -0.090) 1.122 8.857 ( 0.017 -0.992 -1.475) 1.778 9.501 ( 0.030 0.637 -0.121) 0.649 10.138 ( 0.347 1.708 3.090) 3.548 10.280 ( -2.829 -2.767 -2.283) 4.569 10.403 ( 1.893 -5.035 0.005) 5.379 10.489 ( 0.505 -0.871 0.318) 1.056 10.528 ( -2.779 -3.415 4.321) 6.169 10.813 ( 1.266 8.303 -8.705) 12.096 11.674 ( 0.004 0.568 -0.306) 0.645 11.949 ( -0.068 -1.033 0.389) 1.106 12.531 ( 0.950 0.604 -0.270) 1.158 12.690 ( -0.003 4.745 0.167) 4.748 13.088 ( -0.046 0.629 0.178) 0.655 13.246 ( -0.042 2.705 0.083) 2.706 13.762 ( 0.599 -5.753 -8.596) 10.361 14.024 ( 0.717 1.482 1.251) 2.068 14.055 ( -0.678 2.301 0.654) 2.487 15.168 ( 0.017 -8.848 6.404) 10.922 15.657 ( -0.073 3.759 -2.729) 4.646 18.248 ( 2.723 1.428 -0.768) 3.170 18.323 ( -1.531 -1.406 -4.145) 4.637 21.095 ( -1.640 2.005 -1.010) 2.780 25.905 ( 0.818 -0.796 -1.488) 1.875 26.692 ( 1.601 3.166 -1.516) 3.858 26.822 ( -2.577 -0.345 -8.319) 8.716 27.987 ( -0.058 1.555 -0.791) 1.745 29.130 ( -0.000 -0.003 0.003) 0.004 29.843 ( 0.773 -1.829 5.383) 5.738 29.931 ( -1.471 -6.275 13.621) 15.069 30.125 ( 0.434 -3.304 -1.208) 3.544 30.554 ( 0.281 11.015 -3.303) 11.503 30.794 ( 0.604 1.650 1.282) 2.175 30.974 ( -1.587 0.461 -1.028) 1.946 31.247 ( 1.365 -5.775 1.854) 6.217 ======================= Grid point 27 (20/30) ======================= q-point: ( 0.35 -0.15 0.40) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 0.627 -3.165 3.993) 5.134 1.212 ( 4.538 -3.696 17.754) 18.694 1.364 ( 4.761 -3.548 19.521) 20.404 1.506 ( -0.537 -1.867 -2.537) 3.195 1.594 ( 10.450 -10.741 9.655) 17.827 1.710 ( -0.498 -9.169 3.402) 9.793 1.785 ( 12.440 -1.229 2.990) 12.853 2.106 ( -5.521 7.227 -3.286) 9.670 2.270 ( -1.510 10.114 -0.992) 10.274 2.408 ( -5.858 -1.968 -1.747) 6.422 2.589 ( -2.513 3.404 -2.652) 4.994 2.651 ( -0.586 -5.554 -0.537) 5.611 2.758 ( 2.439 1.397 -4.941) 5.685 2.849 ( -0.866 -1.201 -1.371) 2.018 2.993 ( 1.111 2.819 -2.891) 4.188 3.014 ( -6.097 2.940 -2.256) 7.135 3.058 ( -2.667 -0.556 0.514) 2.773 3.145 ( 0.628 -0.908 2.185) 2.448 3.200 ( -2.208 5.910 -2.560) 6.808 3.266 ( 3.159 -0.399 0.192) 3.190 3.322 ( 1.285 0.547 3.668) 3.925 3.398 ( -2.977 2.882 0.288) 4.154 3.471 ( -2.837 3.066 0.820) 4.257 3.547 ( -2.021 -3.746 -0.529) 4.289 3.771 ( -4.656 -0.054 -3.350) 5.736 3.898 ( 4.564 -1.841 -0.823) 4.990 3.959 ( 5.347 -4.763 4.765) 8.601 4.108 ( -11.747 2.112 -0.731) 11.958 4.171 ( -3.262 1.954 -1.775) 4.197 4.198 ( 5.331 15.261 -2.078) 16.299 4.314 ( -3.542 4.923 4.170) 7.360 4.398 ( 1.206 -3.327 6.403) 7.316 4.435 ( -1.168 -1.817 3.972) 4.521 4.477 ( -6.340 8.108 1.608) 10.417 4.528 ( -3.440 -1.643 0.461) 3.840 4.559 ( -0.117 -0.463 -0.636) 0.795 4.812 ( -0.130 2.014 4.443) 4.880 4.860 ( -1.128 2.405 -6.110) 6.662 4.921 ( -2.441 1.704 -9.244) 9.712 5.053 ( -0.060 -3.711 -2.209) 4.319 5.112 ( -1.120 -0.187 -0.564) 1.268 5.295 ( 2.838 -1.820 0.941) 3.500 5.326 ( 6.546 -4.671 0.225) 8.045 5.372 ( 4.962 -5.365 -0.838) 7.356 5.489 ( 5.821 -5.904 -2.396) 8.631 5.607 ( -2.436 -0.810 0.323) 2.587 5.674 ( 3.022 -0.996 2.443) 4.011 5.751 ( 3.670 -0.618 -1.546) 4.030 5.879 ( -2.759 6.614 3.678) 8.055 5.978 ( -2.884 0.945 0.518) 3.078 6.030 ( -1.720 1.249 0.254) 2.141 6.076 ( -4.417 2.292 0.952) 5.067 6.217 ( 0.825 2.223 0.490) 2.422 6.243 ( -1.986 2.170 1.831) 3.465 6.351 ( -0.489 -1.775 -2.027) 2.738 6.446 ( -1.040 -0.220 -3.103) 3.280 6.594 ( 2.118 -0.041 4.248) 4.747 6.718 ( 4.425 -2.660 7.434) 9.051 6.954 ( 4.438 -7.327 -4.026) 9.465 7.094 ( 0.335 0.717 -0.986) 1.264 7.134 ( 0.079 -2.180 -1.164) 2.473 8.813 ( -0.786 0.998 -0.218) 1.289 8.843 ( 0.330 -0.413 -1.027) 1.155 9.512 ( -0.134 0.095 -0.319) 0.359 10.148 ( -2.465 1.842 1.870) 3.601 10.242 ( 3.462 -0.649 -0.895) 3.634 10.369 ( -1.284 -3.816 2.386) 4.680 10.424 ( 4.788 -1.381 0.593) 5.018 10.511 ( 2.527 -0.918 2.335) 3.562 10.911 ( -5.858 4.814 -10.103) 12.632 11.683 ( -0.272 0.264 -0.560) 0.676 11.925 ( 0.929 -0.936 0.345) 1.363 12.552 ( 0.654 -1.200 -0.248) 1.389 12.771 ( -2.350 2.349 -1.072) 3.492 13.104 ( -0.763 1.002 -0.282) 1.291 13.391 ( 0.957 -0.098 -0.569) 1.118 13.540 ( 5.988 -7.459 -3.518) 10.192 13.987 ( -4.030 4.032 2.157) 6.095 14.159 ( 1.367 -1.454 -1.625) 2.574 15.035 ( 3.665 -3.661 6.487) 8.301 15.714 ( -3.556 3.628 -2.105) 5.499 18.220 ( -2.293 0.890 -0.297) 2.477 18.348 ( 3.341 -2.815 -3.371) 5.518 21.119 ( -1.744 2.954 -1.290) 3.665 25.905 ( 0.952 -1.565 -1.630) 2.452 26.709 ( -4.002 2.503 -2.465) 5.325 26.823 ( 2.300 -0.072 -5.303) 5.781 28.008 ( -0.505 0.565 -1.251) 1.463 29.130 ( -0.019 0.019 0.007) 0.028 29.815 ( -1.070 -0.403 7.716) 7.801 29.853 ( 1.818 0.080 6.795) 7.034 30.103 ( 3.980 -4.226 -0.089) 5.805 30.682 ( -6.804 6.606 -3.215) 10.014 30.853 ( -2.241 0.110 2.102) 3.075 31.016 ( 4.260 2.912 2.380) 5.682 31.109 ( 0.921 -6.255 -1.647) 6.534 ======================= Grid point 31 (21/30) ======================= q-point: (-0.42 -0.18 0.18) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.773 1.262 6.067) 6.245 1.255 ( -4.225 -5.460 -4.232) 8.097 1.387 ( 5.454 -4.653 -2.423) 7.568 1.535 ( 0.565 -9.147 -0.558) 9.182 1.715 ( -0.860 -5.018 5.816) 7.730 1.819 ( -1.922 -5.215 9.942) 11.391 2.029 ( 0.411 -0.649 19.365) 19.380 2.122 ( 0.407 -1.385 -0.651) 1.584 2.265 ( 4.833 5.708 -6.983) 10.233 2.301 ( -9.809 7.028 -1.165) 12.123 2.564 ( 7.804 -2.861 -2.831) 8.781 2.613 ( -3.193 -4.215 -1.029) 5.387 2.704 ( -0.440 0.531 -1.132) 1.325 2.848 ( 0.901 4.592 4.331) 6.377 2.913 ( 0.776 2.788 -6.323) 6.954 2.967 ( 0.498 0.316 -6.325) 6.353 3.054 ( 1.314 0.682 -3.844) 4.120 3.108 ( -2.989 -4.896 -0.919) 5.809 3.299 ( -0.800 3.140 6.815) 7.546 3.343 ( 1.147 6.095 2.002) 6.517 3.420 ( -0.901 0.394 0.898) 1.332 3.457 ( -1.144 6.786 0.385) 6.892 3.480 ( 0.781 2.437 2.899) 3.867 3.555 ( 0.945 1.600 1.464) 2.366 3.713 ( 0.680 2.849 -4.528) 5.393 3.860 ( 0.096 -1.946 1.806) 2.657 3.949 ( -0.885 1.282 -5.576) 5.790 3.968 ( -0.214 -1.102 -3.730) 3.895 4.208 ( 0.619 0.864 -1.291) 1.672 4.257 ( -0.433 3.175 0.455) 3.237 4.361 ( -2.384 -0.366 -3.379) 4.152 4.412 ( 1.323 -0.902 0.191) 1.612 4.466 ( 1.265 -3.864 -2.473) 4.758 4.515 ( 0.804 -2.719 -5.517) 6.203 4.572 ( -0.041 -1.184 -15.907) 15.951 4.648 ( -0.519 -1.600 4.718) 5.009 4.713 ( -2.191 8.774 2.771) 9.458 4.758 ( 2.722 0.327 -2.533) 3.732 4.895 ( -2.724 -3.932 -2.972) 5.631 5.014 ( 1.592 5.792 8.521) 10.425 5.125 ( 0.164 -5.203 -0.331) 5.216 5.244 ( 1.066 -4.317 5.550) 7.112 5.337 ( -1.450 -7.236 4.699) 8.749 5.376 ( 1.803 -0.750 3.437) 3.953 5.399 ( -1.569 -1.164 2.923) 3.515 5.665 ( 1.204 2.861 0.857) 3.220 5.691 ( -1.437 -1.360 2.979) 3.576 5.747 ( 0.196 -2.823 0.193) 2.837 5.952 ( 3.021 4.166 -1.821) 5.458 5.994 ( -3.192 9.501 -0.284) 10.027 6.042 ( -1.230 -0.576 -0.621) 1.493 6.161 ( 1.354 2.147 -2.432) 3.515 6.207 ( -2.454 5.119 -2.325) 6.135 6.254 ( 0.956 -2.577 0.829) 2.871 6.322 ( 2.109 -0.999 -0.756) 2.453 6.520 ( 0.969 -3.221 1.167) 3.560 6.609 ( -1.534 1.122 4.241) 4.648 6.858 ( 0.977 -0.825 1.343) 1.854 6.921 ( -1.600 0.371 12.364) 12.472 7.039 ( 0.326 -0.079 -2.621) 2.643 7.057 ( 0.462 -1.728 -4.242) 4.604 8.808 ( -0.058 0.499 -0.857) 0.994 8.822 ( 0.049 -0.543 -0.696) 0.884 9.501 ( 0.007 0.021 -0.644) 0.644 10.226 ( -1.880 -1.678 2.398) 3.478 10.238 ( 0.493 -1.055 4.117) 4.279 10.344 ( 2.065 0.662 0.806) 2.313 10.510 ( 1.693 -0.280 2.433) 2.977 10.536 ( -2.665 -3.304 4.112) 5.910 10.693 ( 0.117 3.449 -14.351) 14.760 11.672 ( 0.000 0.092 -0.546) 0.554 11.917 ( 0.120 -2.283 0.405) 2.321 12.549 ( 0.056 1.541 -0.238) 1.561 12.739 ( -0.058 2.027 -3.351) 3.917 13.106 ( -0.012 0.903 -0.424) 0.998 13.270 ( -0.146 0.794 -2.125) 2.273 13.449 ( 0.154 -11.620 -2.450) 11.876 14.072 ( 0.319 1.349 -0.920) 1.663 14.083 ( -0.254 0.536 -1.277) 1.408 15.176 ( 0.006 -3.806 9.158) 9.918 15.710 ( -0.023 5.544 -2.881) 6.247 18.227 ( 1.167 -0.048 -1.610) 1.989 18.245 ( -1.097 -1.284 -1.456) 2.230 21.117 ( -0.105 2.071 -1.636) 2.641 25.869 ( 0.053 -0.263 -0.306) 0.407 26.687 ( 0.859 0.903 -3.134) 3.373 26.698 ( -0.918 0.051 -3.854) 3.962 27.981 ( -0.006 0.175 -1.466) 1.476 29.131 ( -0.000 0.016 0.003) 0.016 29.959 ( -0.168 0.797 5.592) 5.651 30.028 ( 1.897 -4.064 5.933) 7.437 30.052 ( -1.901 -2.893 2.818) 4.464 30.709 ( 0.205 11.505 -5.092) 12.583 30.856 ( 2.793 2.063 -0.170) 3.476 30.942 ( -3.772 -0.690 -1.543) 4.133 31.176 ( 0.968 -6.786 4.686) 8.303 ======================= Grid point 35 (22/30) ======================= q-point: (-0.20 -0.20 0.20) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -0.000 -0.000 -18.656) 18.656 0.914 ( -0.000 -0.000 -18.656) 18.656 1.329 ( 0.000 0.000 8.215) 8.215 1.379 ( -0.000 -0.000 -3.967) 3.967 1.776 ( -0.000 -0.000 -1.084) 1.084 1.776 ( -0.000 -0.000 -1.084) 1.084 1.936 ( -0.000 -0.000 -26.290) 26.290 2.079 ( 0.000 0.000 0.217) 0.217 2.347 ( -0.000 -0.000 -0.007) 0.007 2.570 ( -0.000 -0.000 -5.943) 5.943 2.591 ( 0.000 0.000 6.559) 6.559 2.591 ( 0.000 0.000 6.559) 6.559 2.660 ( 0.000 0.000 12.460) 12.460 2.847 ( -0.000 -0.000 -2.235) 2.235 2.847 ( -0.000 -0.000 -2.235) 2.235 2.931 ( -0.000 -0.000 -1.451) 1.451 2.984 ( 0.000 0.000 4.857) 4.857 3.107 ( 0.000 0.000 1.518) 1.518 3.294 ( -0.000 -0.000 -8.597) 8.597 3.294 ( -0.000 -0.000 -8.597) 8.597 3.545 ( 0.000 0.000 6.600) 6.600 3.612 ( 0.000 0.000 3.149) 3.149 3.644 ( -0.000 -0.000 -10.467) 10.467 3.704 ( 0.000 0.000 6.291) 6.291 3.704 ( 0.000 0.000 6.291) 6.291 3.804 ( -0.000 -0.000 -0.469) 0.469 3.903 ( 0.000 0.000 5.620) 5.620 3.903 ( 0.000 0.000 5.620) 5.620 4.074 ( -0.000 -0.000 -7.815) 7.815 4.101 ( -0.000 -0.000 -14.425) 14.425 4.163 ( -0.000 -0.000 -10.552) 10.552 4.313 ( -0.000 -0.000 -5.841) 5.841 4.350 ( -0.000 -0.000 -2.040) 2.040 4.350 ( -0.000 -0.000 -2.040) 2.040 4.472 ( -0.000 -0.000 -1.315) 1.315 4.641 ( -0.000 -0.000 -3.004) 3.004 4.708 ( -0.000 -0.000 -2.476) 2.476 4.708 ( -0.000 -0.000 -2.476) 2.476 4.974 ( 0.000 0.000 3.759) 3.759 5.029 ( 0.000 0.000 0.579) 0.579 5.365 ( 0.000 0.000 6.556) 6.556 5.365 ( 0.000 0.000 6.556) 6.556 5.373 ( 0.000 0.000 11.183) 11.183 5.450 ( 0.000 0.000 4.675) 4.675 5.450 ( 0.000 0.000 4.675) 4.675 5.728 ( 0.000 0.000 1.405) 1.405 5.728 ( 0.000 0.000 1.405) 1.405 5.761 ( -0.000 -0.000 -0.250) 0.250 5.987 ( -0.000 -0.000 -1.122) 1.122 5.987 ( -0.000 -0.000 -1.122) 1.122 6.096 ( -0.000 -0.000 -5.383) 5.383 6.096 ( -0.000 -0.000 -5.383) 5.383 6.185 ( 0.000 0.000 0.892) 0.892 6.231 ( -0.000 -0.000 -2.398) 2.398 6.231 ( -0.000 -0.000 -2.398) 2.398 6.553 ( 0.000 0.000 6.105) 6.105 6.843 ( 0.000 0.000 7.705) 7.705 6.920 ( -0.000 -0.000 -5.153) 5.153 6.920 ( -0.000 -0.000 -5.153) 5.153 6.929 ( 0.000 0.000 4.099) 4.099 7.269 ( 0.000 0.000 13.234) 13.234 8.790 ( -0.000 -0.000 -1.083) 1.083 8.790 ( -0.000 -0.000 -1.083) 1.083 9.485 ( -0.000 -0.000 -0.583) 0.583 10.314 ( 0.000 0.000 6.505) 6.505 10.314 ( 0.000 0.000 6.505) 6.505 10.369 ( -0.000 -0.000 -0.011) 0.011 10.406 ( -0.000 -0.000 -14.407) 14.407 10.578 ( 0.000 0.000 2.866) 2.866 10.578 ( 0.000 0.000 2.866) 2.866 11.662 ( -0.000 -0.000 -0.344) 0.344 11.896 ( 0.000 0.000 0.791) 0.791 12.559 ( -0.000 -0.000 -1.437) 1.437 12.659 ( -0.000 -0.000 -4.762) 4.762 13.109 ( -0.000 -0.000 -0.202) 0.202 13.219 ( -0.000 -0.000 -2.373) 2.373 13.219 ( -0.000 -0.000 -2.373) 2.373 14.037 ( -0.000 -0.000 -2.899) 2.899 14.037 ( -0.000 -0.000 -2.899) 2.899 15.350 ( 0.000 0.000 9.267) 9.267 15.735 ( -0.000 -0.000 -2.281) 2.281 18.196 ( -0.000 -0.000 -1.079) 1.079 18.196 ( -0.000 -0.000 -1.079) 1.079 21.105 ( -0.000 -0.000 -1.737) 1.737 25.885 ( 0.000 0.000 1.773) 1.773 26.631 ( -0.000 -0.000 -2.184) 2.184 26.631 ( -0.000 -0.000 -2.184) 2.184 27.949 ( -0.000 -0.000 -1.156) 1.156 29.131 ( -0.000 -0.000 -0.001) 0.001 29.981 ( -0.000 -0.000 -2.688) 2.688 30.116 ( 0.000 0.000 5.618) 5.618 30.116 ( 0.000 0.000 5.618) 5.618 30.831 ( -0.000 -0.000 -3.484) 3.484 30.831 ( -0.000 -0.000 -3.484) 3.484 30.928 ( 0.000 0.000 1.100) 1.100 31.150 ( 0.000 0.000 4.298) 4.298 ======================= Grid point 37 (23/30) ======================= q-point: (-0.20 -0.20 -0.30) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 0.000 -4.729) 4.729 1.318 ( 0.000 0.000 6.486) 6.486 1.680 ( 0.000 0.000 0.322) 0.322 1.752 ( 0.000 0.000 -14.724) 14.724 1.890 ( 0.000 0.000 -9.634) 9.634 2.031 ( -0.000 0.000 0.518) 0.518 2.049 ( 0.000 -0.000 -10.787) 10.787 2.159 ( 0.000 -0.000 -8.491) 8.491 2.278 ( -0.000 0.000 5.370) 5.370 2.325 ( 0.000 0.000 1.393) 1.393 2.385 ( -0.000 -0.000 0.883) 0.883 2.554 ( 0.000 0.000 1.852) 1.852 2.751 ( -0.000 -0.000 10.908) 10.908 2.761 ( 0.000 0.000 4.600) 4.600 2.798 ( 0.000 -0.000 0.775) 0.775 2.907 ( 0.000 0.000 -0.146) 0.146 2.966 ( -0.000 -0.000 -4.304) 4.304 3.111 ( 0.000 -0.000 8.288) 8.288 3.123 ( -0.000 0.000 -2.572) 2.572 3.277 ( -0.000 0.000 -4.217) 4.217 3.372 ( 0.000 0.000 -3.079) 3.079 3.445 ( 0.000 -0.000 -2.963) 2.963 3.474 ( -0.000 0.000 5.651) 5.651 3.480 ( 0.000 0.000 -0.250) 0.250 3.666 ( 0.000 0.000 -0.797) 0.797 3.866 ( 0.000 0.000 -2.810) 2.810 3.937 ( 0.000 0.000 3.255) 3.255 3.951 ( 0.000 0.000 3.987) 3.987 4.128 ( -0.000 0.000 -0.212) 0.212 4.269 ( -0.000 0.000 -8.670) 8.670 4.376 ( 0.000 0.000 -1.862) 1.862 4.430 ( 0.000 0.000 -3.039) 3.039 4.436 ( 0.000 0.000 2.866) 2.866 4.463 ( 0.000 -0.000 -6.558) 6.558 4.560 ( 0.000 0.000 -0.291) 0.291 4.647 ( 0.000 -0.000 6.134) 6.134 4.648 ( -0.000 0.000 1.114) 1.114 4.841 ( 0.000 0.000 0.909) 0.909 4.919 ( 0.000 0.000 -7.796) 7.796 5.049 ( 0.000 0.000 3.972) 3.972 5.056 ( 0.000 0.000 -0.847) 0.847 5.370 ( -0.000 0.000 -3.272) 3.272 5.461 ( 0.000 0.000 6.128) 6.128 5.529 ( 0.000 0.000 -2.492) 2.492 5.571 ( 0.000 0.000 3.037) 3.037 5.596 ( -0.000 -0.000 3.860) 3.860 5.609 ( 0.000 0.000 2.777) 2.777 5.756 ( 0.000 0.000 -2.362) 2.362 5.822 ( 0.000 0.000 0.996) 0.996 5.933 ( 0.000 -0.000 -3.689) 3.689 5.988 ( -0.000 0.000 1.599) 1.599 6.100 ( 0.000 0.000 -1.568) 1.568 6.107 ( 0.000 0.000 -5.179) 5.179 6.237 ( -0.000 -0.000 6.801) 6.801 6.278 ( 0.000 0.000 -0.065) 0.065 6.376 ( 0.000 0.000 1.328) 1.328 6.719 ( 0.000 0.000 -7.410) 7.410 6.909 ( -0.000 0.000 6.887) 6.887 6.926 ( 0.000 0.000 -5.588) 5.588 7.045 ( 0.000 0.000 5.121) 5.121 7.231 ( 0.000 0.000 0.030) 0.030 8.795 ( 0.000 0.000 -0.873) 0.873 8.821 ( 0.000 0.000 1.578) 1.578 9.510 ( 0.000 0.000 0.048) 0.048 10.216 ( 0.000 0.000 -7.957) 7.957 10.332 ( -0.000 0.000 1.067) 1.067 10.380 ( 0.000 0.000 4.505) 4.505 10.495 ( 0.000 0.000 -0.074) 0.074 10.535 ( 0.000 0.000 2.613) 2.613 10.548 ( 0.000 0.000 2.725) 2.725 11.669 ( 0.000 0.000 0.178) 0.178 11.954 ( 0.000 0.000 -0.355) 0.355 12.578 ( 0.000 0.000 0.923) 0.923 12.761 ( 0.000 0.000 -0.395) 0.395 13.082 ( 0.000 0.000 0.096) 0.096 13.448 ( 0.000 0.000 -5.828) 5.828 13.589 ( 0.000 0.000 7.069) 7.069 14.001 ( 0.000 0.000 -5.977) 5.977 14.119 ( 0.000 0.000 4.902) 4.902 15.241 ( 0.000 0.000 -4.038) 4.038 15.541 ( 0.000 0.000 2.847) 2.847 18.216 ( 0.000 0.000 -3.176) 3.176 18.310 ( 0.000 0.000 5.741) 5.741 21.031 ( 0.000 0.000 0.464) 0.464 25.895 ( 0.000 0.000 1.963) 1.963 26.623 ( 0.000 0.000 -2.657) 2.657 26.712 ( 0.000 0.000 5.859) 5.859 27.980 ( 0.000 0.000 0.367) 0.367 29.130 ( 0.000 0.000 -0.009) 0.009 30.011 ( -0.000 -0.000 -3.962) 3.962 30.018 ( 0.000 0.000 -9.901) 9.901 30.200 ( 0.000 0.000 7.217) 7.217 30.414 ( 0.000 0.000 -0.033) 0.033 30.949 ( -0.000 0.000 -6.511) 6.511 31.042 ( 0.000 0.000 -1.066) 1.066 31.091 ( -0.000 -0.000 6.679) 6.679 ======================= Grid point 44 (24/30) ======================= q-point: ( 0.25 -0.25 0.25) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 1.620 10.467 -0.000) 10.592 0.888 ( 2.733 6.022 -0.000) 6.613 1.282 ( -0.974 -12.244 0.000) 12.283 1.470 ( 0.758 8.152 -0.000) 8.188 1.571 ( 0.218 -1.625 0.000) 1.639 1.720 ( 0.784 -17.166 0.000) 17.184 1.956 ( -2.527 -7.409 0.000) 7.828 2.034 ( -1.467 9.508 -0.000) 9.620 2.105 ( -6.250 5.823 -0.000) 8.542 2.438 ( 7.853 28.348 -0.000) 29.416 2.657 ( 5.250 -1.879 0.000) 5.576 2.729 ( -2.866 3.732 -0.000) 4.705 2.799 ( -3.067 -2.899 -0.000) 4.220 2.826 ( 3.956 -6.061 0.000) 7.238 2.881 ( 3.530 -0.077 0.000) 3.531 3.018 ( -0.422 1.137 -0.000) 1.213 3.052 ( -9.995 -6.517 -0.000) 11.932 3.057 ( -1.382 -1.175 -0.000) 1.814 3.239 ( 1.252 6.994 -0.000) 7.105 3.240 ( 1.641 1.350 0.000) 2.126 3.279 ( -1.603 2.857 -0.000) 3.276 3.291 ( -0.555 0.660 -0.000) 0.862 3.371 ( 1.500 5.526 -0.000) 5.726 3.654 ( 4.604 -4.617 0.000) 6.520 3.730 ( 4.276 -1.098 0.000) 4.415 3.878 ( -0.799 0.035 -0.000) 0.800 3.913 ( -4.508 -1.440 -0.000) 4.733 3.989 ( 0.234 -3.123 0.000) 3.132 4.155 ( -1.975 7.405 -0.000) 7.664 4.192 ( 0.946 14.137 -0.000) 14.168 4.213 ( 2.620 2.185 0.000) 3.412 4.361 ( 0.751 -2.317 0.000) 2.435 4.367 ( -4.325 2.144 -0.000) 4.827 4.443 ( -0.975 -1.846 0.000) 2.088 4.544 ( -4.300 0.601 -0.000) 4.342 4.657 ( 2.510 6.440 -0.000) 6.912 4.657 ( -0.888 0.618 -0.000) 1.082 4.893 ( 4.635 1.679 0.000) 4.930 4.907 ( 1.879 8.582 -0.000) 8.785 5.039 ( 0.232 5.470 -0.000) 5.475 5.258 ( 5.533 -5.979 0.000) 8.146 5.304 ( -3.299 -1.963 -0.000) 3.839 5.315 ( -1.454 -7.513 0.000) 7.652 5.473 ( 3.797 3.347 0.000) 5.061 5.532 ( 2.177 -9.019 0.000) 9.278 5.595 ( -8.857 -4.037 -0.000) 9.734 5.659 ( -3.006 -1.472 -0.000) 3.347 5.796 ( 0.561 -5.237 0.000) 5.267 5.946 ( -2.399 -7.028 0.000) 7.427 6.028 ( 3.323 2.308 0.000) 4.046 6.038 ( 0.952 2.764 -0.000) 2.924 6.058 ( 2.864 2.233 0.000) 3.632 6.170 ( -4.166 0.795 -0.000) 4.241 6.190 ( -1.249 5.667 -0.000) 5.803 6.213 ( 0.203 0.589 -0.000) 0.624 6.564 ( 1.301 -2.759 0.000) 3.051 6.691 ( -1.589 -5.104 0.000) 5.345 6.854 ( -15.117 -9.134 -0.000) 17.662 6.984 ( 18.177 -7.053 0.000) 19.497 7.023 ( 0.777 4.865 -0.000) 4.927 7.171 ( -0.309 -0.650 0.000) 0.720 8.800 ( -0.080 1.370 -0.000) 1.372 8.876 ( -0.131 -1.937 0.000) 1.941 9.503 ( 0.037 0.706 -0.000) 0.707 10.112 ( 1.368 2.737 -0.000) 3.060 10.336 ( -3.008 -2.246 -0.000) 3.754 10.381 ( -0.239 -5.093 0.000) 5.099 10.437 ( 0.275 -4.965 0.000) 4.973 10.511 ( -2.201 -1.859 -0.000) 2.881 10.913 ( 1.561 9.595 -0.000) 9.721 11.678 ( 0.014 0.761 -0.000) 0.761 11.944 ( -0.042 -1.097 0.000) 1.098 12.535 ( 1.081 0.442 0.000) 1.168 12.687 ( 0.034 6.098 -0.000) 6.098 13.086 ( -0.161 0.874 -0.000) 0.888 13.245 ( 0.152 3.251 -0.000) 3.255 13.888 ( 0.930 -13.130 0.000) 13.163 14.002 ( -0.648 2.540 -0.000) 2.621 14.046 ( 0.633 2.957 -0.000) 3.024 15.083 ( -0.005 -7.470 0.000) 7.470 15.689 ( -0.079 3.269 -0.000) 3.270 18.257 ( 2.193 1.881 0.000) 2.889 18.380 ( -0.229 -3.856 0.000) 3.862 21.110 ( -2.576 2.218 -0.000) 3.399 25.924 ( 1.283 -0.965 0.000) 1.605 26.711 ( 1.902 4.042 -0.000) 4.467 26.941 ( -3.539 -4.362 0.000) 5.617 27.998 ( -0.124 1.930 -0.000) 1.934 29.130 ( 0.000 -0.004 0.000) 0.004 29.718 ( 0.676 -0.051 0.000) 0.678 29.809 ( -1.030 -2.020 0.000) 2.268 30.136 ( 0.479 -4.007 0.000) 4.036 30.588 ( -0.125 10.827 -0.000) 10.828 30.780 ( 0.256 2.099 -0.000) 2.114 30.984 ( -0.503 0.294 -0.000) 0.583 31.226 ( 1.011 -6.454 0.000) 6.532 ======================= Grid point 45 (25/30) ======================= q-point: ( 0.25 -0.25 -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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -2.772 0.249 -0.000) 2.783 0.981 ( 2.170 -3.757 0.000) 4.339 1.143 ( 9.574 -8.338 0.000) 12.696 1.452 ( 14.366 -13.645 0.000) 19.814 1.552 ( -0.232 -0.255 0.000) 0.345 1.685 ( -2.391 -10.077 0.000) 10.356 1.766 ( 13.573 -1.295 0.000) 13.634 2.165 ( -7.303 8.273 -0.000) 11.035 2.259 ( -1.121 15.541 -0.000) 15.581 2.421 ( -9.286 -5.957 -0.000) 11.033 2.613 ( -4.832 4.007 -0.000) 6.277 2.679 ( 3.389 -4.153 0.000) 5.360 2.786 ( -0.592 2.553 -0.000) 2.620 2.874 ( -0.840 -1.979 0.000) 2.150 3.007 ( -4.713 1.400 -0.000) 4.916 3.033 ( 2.459 3.449 -0.000) 4.235 3.048 ( 1.942 -0.724 0.000) 2.073 3.140 ( -2.564 -0.602 -0.000) 2.634 3.250 ( -3.441 1.861 -0.000) 3.912 3.261 ( 4.046 5.710 -0.000) 6.998 3.310 ( -0.999 1.926 -0.000) 2.169 3.424 ( 0.767 3.466 -0.000) 3.549 3.428 ( -3.390 2.179 -0.000) 4.030 3.534 ( -2.079 -10.108 0.000) 10.320 3.811 ( -5.189 0.977 -0.000) 5.281 3.898 ( 3.200 -2.977 0.000) 4.371 3.903 ( 5.400 -4.346 0.000) 6.932 4.112 ( -9.690 -3.273 -0.000) 10.228 4.180 ( -7.989 7.496 -0.000) 10.955 4.200 ( 9.111 17.804 -0.000) 20.000 4.292 ( -5.276 5.899 -0.000) 7.914 4.311 ( 0.107 -0.718 0.000) 0.726 4.382 ( 1.179 -2.708 0.000) 2.954 4.452 ( -2.507 6.513 -0.000) 6.979 4.555 ( -4.972 2.972 -0.000) 5.792 4.574 ( -6.257 -2.723 -0.000) 6.824 4.743 ( 0.953 -0.781 0.000) 1.232 4.919 ( -2.146 2.707 -0.000) 3.454 5.002 ( -4.836 2.676 -0.000) 5.527 5.060 ( 0.405 -3.020 0.000) 3.047 5.181 ( -1.030 -0.240 -0.000) 1.057 5.278 ( 3.717 1.832 0.000) 4.144 5.335 ( 8.955 -5.793 0.000) 10.665 5.372 ( 2.822 -6.822 0.000) 7.383 5.554 ( -4.632 -1.420 -0.000) 4.844 5.627 ( 4.747 -1.698 0.000) 5.042 5.643 ( 2.994 -0.083 0.000) 2.995 5.764 ( 1.249 1.503 -0.000) 1.954 5.781 ( 5.820 -2.433 0.000) 6.308 5.970 ( -3.303 0.414 -0.000) 3.329 6.029 ( -2.943 -0.106 -0.000) 2.945 6.066 ( -3.724 4.325 -0.000) 5.708 6.204 ( 0.090 2.606 -0.000) 2.607 6.226 ( -0.819 0.580 -0.000) 1.004 6.376 ( -1.210 -2.991 0.000) 3.227 6.513 ( 3.834 3.324 0.000) 5.074 6.517 ( -0.208 -1.267 0.000) 1.284 6.636 ( 5.539 -3.932 0.000) 6.793 7.009 ( 6.994 -12.245 0.000) 14.101 7.100 ( -2.812 1.216 -0.000) 3.064 7.142 ( 0.417 0.875 -0.000) 0.970 8.816 ( -1.027 1.138 -0.000) 1.533 8.854 ( 0.592 -0.524 0.000) 0.791 9.515 ( -0.249 0.202 -0.000) 0.320 10.137 ( -4.112 2.590 -0.000) 4.859 10.260 ( 0.414 -0.345 0.000) 0.539 10.328 ( 4.172 -1.688 0.000) 4.501 10.416 ( 5.704 -5.801 0.000) 8.135 10.488 ( 2.033 -0.401 0.000) 2.072 11.025 ( -6.563 5.359 -0.000) 8.473 11.690 ( -0.390 0.368 -0.000) 0.536 11.921 ( 0.674 -0.639 0.000) 0.928 12.554 ( 1.247 -1.877 0.000) 2.254 12.783 ( -3.344 3.313 -0.000) 4.707 13.108 ( -0.864 1.260 -0.000) 1.527 13.402 ( 0.232 0.803 -0.000) 0.836 13.579 ( 6.255 -8.324 0.000) 10.413 13.961 ( -4.889 5.047 -0.000) 7.027 14.176 ( 1.668 -1.814 0.000) 2.464 14.960 ( 4.240 -4.230 0.000) 5.989 15.737 ( -3.210 3.283 -0.000) 4.591 18.225 ( -2.788 1.394 -0.000) 3.117 18.387 ( 3.991 -3.920 0.000) 5.594 21.134 ( -1.538 3.292 -0.000) 3.634 25.925 ( 1.231 -2.139 0.000) 2.468 26.740 ( -5.127 2.811 -0.000) 5.847 26.888 ( 3.587 -0.140 0.000) 3.590 28.024 ( -0.656 0.772 -0.000) 1.013 29.130 ( -0.022 0.022 -0.000) 0.031 29.724 ( -1.642 0.330 -0.000) 1.675 29.770 ( 1.251 0.366 0.000) 1.303 30.103 ( 4.295 -4.669 0.000) 6.344 30.723 ( -6.587 6.657 -0.000) 9.365 30.818 ( -1.845 1.556 -0.000) 2.413 30.988 ( 1.018 0.018 0.000) 1.018 31.133 ( 3.927 -5.210 0.000) 6.524 ======================= Grid point 49 (26/30) ======================= q-point: ( 0.48 -0.28 0.28) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.881 1.638 4.131) 4.530 1.141 ( -0.308 -7.372 13.864) 15.705 1.268 ( 0.569 -10.910 18.519) 21.502 1.487 ( -0.242 -5.944 16.823) 17.843 1.522 ( -0.474 -0.992 -0.805) 1.362 1.582 ( 1.891 1.179 1.945) 2.958 1.753 ( -1.790 -10.620 3.248) 11.249 2.172 ( -0.453 5.057 -4.165) 6.567 2.318 ( -3.569 8.545 -0.619) 9.282 2.494 ( 5.533 0.952 -8.723) 10.373 2.584 ( -0.760 -3.616 1.698) 4.067 2.681 ( -0.358 3.167 -0.378) 3.209 2.730 ( -1.009 -0.207 -7.708) 7.777 2.846 ( 0.915 1.022 -2.672) 3.004 3.014 ( -2.203 2.065 -2.367) 3.837 3.049 ( 1.171 0.547 2.149) 2.507 3.083 ( 3.592 0.734 0.792) 3.751 3.108 ( -1.148 -1.602 -0.731) 2.102 3.226 ( -2.257 5.914 0.333) 6.339 3.290 ( 1.314 0.224 -0.651) 1.484 3.310 ( -2.391 0.238 3.149) 3.961 3.437 ( -0.161 3.741 0.905) 3.853 3.495 ( -0.048 4.131 0.100) 4.133 3.549 ( 2.450 -1.623 2.149) 3.640 3.794 ( 3.021 1.811 -1.897) 4.001 3.832 ( -2.983 -2.215 0.094) 3.716 3.890 ( 0.132 -5.603 2.490) 6.133 4.112 ( 0.784 16.967 3.213) 17.286 4.207 ( 0.387 2.915 -6.662) 7.282 4.311 ( -0.703 5.051 -0.015) 5.100 4.346 ( -1.462 -1.021 1.685) 2.454 4.367 ( -1.596 -2.359 2.560) 3.829 4.465 ( -1.346 -0.552 4.478) 4.709 4.516 ( -0.517 -0.880 0.311) 1.067 4.597 ( 0.910 9.257 1.048) 9.361 4.698 ( 4.519 3.636 -2.550) 6.336 4.775 ( -0.594 4.096 3.643) 5.514 4.892 ( -1.220 4.455 -5.219) 6.970 4.979 ( -2.679 -2.550 -7.320) 8.202 4.997 ( 4.635 -1.816 -8.932) 10.226 5.098 ( 0.854 -2.867 1.831) 3.508 5.163 ( -2.281 -5.534 1.033) 6.074 5.304 ( -1.689 -3.128 2.933) 4.608 5.335 ( -1.213 -8.732 -0.125) 8.816 5.385 ( 2.452 -6.765 -5.542) 9.082 5.603 ( 1.848 2.270 3.090) 4.256 5.655 ( -0.838 -1.763 1.580) 2.511 5.742 ( -1.411 -3.899 0.111) 4.148 5.945 ( -1.714 9.553 5.674) 11.243 5.990 ( 1.224 1.795 -1.498) 2.639 6.069 ( -1.856 0.188 -1.428) 2.349 6.156 ( 5.566 -0.259 4.941) 7.447 6.202 ( -3.954 0.875 0.295) 4.060 6.269 ( -0.001 1.976 1.340) 2.387 6.291 ( 0.788 5.210 -0.885) 5.343 6.508 ( 3.176 -2.400 -0.496) 4.012 6.583 ( -4.453 -9.607 -0.439) 10.598 6.672 ( -0.667 -3.762 9.444) 10.188 6.844 ( 1.994 -3.922 0.049) 4.400 7.090 ( 0.283 2.148 -1.968) 2.927 7.132 ( 0.035 -1.422 -2.314) 2.716 8.824 ( -0.137 0.946 -0.560) 1.107 8.839 ( 0.093 -0.442 -0.767) 0.890 9.513 ( 0.016 0.478 -0.447) 0.655 10.182 ( 1.295 1.079 0.422) 1.737 10.220 ( -2.715 -2.492 -1.634) 4.032 10.327 ( 2.616 -0.383 1.780) 3.187 10.420 ( -1.228 -3.758 5.852) 7.062 10.475 ( -0.665 -2.279 0.938) 2.552 10.974 ( 0.349 5.555 -10.736) 12.093 11.686 ( 0.004 0.395 -0.664) 0.773 11.913 ( 0.018 -1.617 0.004) 1.618 12.547 ( 0.174 1.070 0.295) 1.123 12.798 ( -0.001 4.171 -2.126) 4.682 13.117 ( -0.126 1.614 -0.521) 1.700 13.309 ( -0.180 2.474 -1.408) 2.852 13.517 ( 0.405 -12.876 -3.276) 13.292 14.078 ( 0.001 2.786 0.200) 2.794 14.099 ( 0.044 1.476 -0.319) 1.511 14.993 ( -0.002 -6.300 7.253) 9.607 15.760 ( -0.025 4.418 -1.728) 4.744 18.264 ( 2.315 0.097 -1.432) 2.724 18.284 ( -2.030 -1.656 -1.957) 3.270 21.150 ( -0.397 2.449 -1.373) 2.835 25.889 ( 0.199 -0.567 -1.206) 1.348 26.758 ( 1.659 2.364 -3.117) 4.249 26.800 ( -1.896 -1.071 -4.935) 5.395 28.014 ( -0.022 0.804 -1.444) 1.653 29.131 ( -0.000 0.018 0.003) 0.018 29.821 ( 0.882 -0.039 6.428) 6.488 29.848 ( -1.067 -2.004 7.398) 7.738 30.049 ( 0.125 -3.063 0.202) 3.072 30.782 ( -0.632 8.529 -1.959) 8.774 30.850 ( 2.588 3.354 0.498) 4.266 30.974 ( -3.700 -0.625 -0.859) 3.849 31.094 ( 1.911 -7.277 2.406) 7.899 ======================= Grid point 53 (27/30) ======================= q-point: (-0.30 -0.30 0.30) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.000 0.000 8.271) 8.271 1.172 ( -0.000 -0.000 -4.000) 4.000 1.172 ( -0.000 -0.000 -4.000) 4.000 1.472 ( -0.000 -0.000 -4.317) 4.317 1.712 ( 0.000 0.000 7.308) 7.308 1.712 ( 0.000 0.000 7.308) 7.308 2.031 ( 0.000 0.000 23.193) 23.193 2.107 ( -0.000 -0.000 -3.150) 3.150 2.356 ( -0.000 -0.000 -9.572) 9.572 2.484 ( 0.000 0.000 3.747) 3.747 2.519 ( -0.000 -0.000 -3.699) 3.699 2.519 ( -0.000 -0.000 -3.699) 3.699 2.660 ( -0.000 -0.000 -1.670) 1.670 2.880 ( 0.000 0.000 4.315) 4.315 2.948 ( -0.000 -0.000 -5.528) 5.528 2.948 ( -0.000 -0.000 -5.528) 5.528 3.060 ( -0.000 -0.000 -6.735) 6.735 3.075 ( 0.000 0.000 1.187) 1.187 3.357 ( 0.000 0.000 7.785) 7.785 3.412 ( 0.000 0.000 0.638) 0.638 3.412 ( 0.000 0.000 0.638) 0.638 3.553 ( 0.000 0.000 2.401) 2.401 3.556 ( 0.000 0.000 4.225) 4.225 3.556 ( 0.000 0.000 4.225) 4.225 3.798 ( 0.000 0.000 0.540) 0.540 3.835 ( 0.000 0.000 1.278) 1.278 3.835 ( 0.000 0.000 1.278) 1.278 3.983 ( -0.000 -0.000 -16.621) 16.621 4.235 ( -0.000 -0.000 -7.505) 7.505 4.340 ( -0.000 -0.000 -6.603) 6.603 4.365 ( 0.000 0.000 1.621) 1.621 4.365 ( 0.000 0.000 1.621) 1.621 4.394 ( -0.000 -0.000 -8.511) 8.511 4.522 ( -0.000 -0.000 -7.508) 7.508 4.574 ( -0.000 -0.000 -19.708) 19.708 4.646 ( 0.000 0.000 3.760) 3.760 4.770 ( -0.000 -0.000 -3.756) 3.756 4.770 ( -0.000 -0.000 -3.756) 3.756 4.888 ( 0.000 0.000 4.045) 4.045 5.044 ( -0.000 -0.000 -1.829) 1.829 5.111 ( 0.000 0.000 12.603) 12.603 5.189 ( 0.000 0.000 8.078) 8.078 5.189 ( 0.000 0.000 8.078) 8.078 5.362 ( 0.000 0.000 4.283) 4.283 5.362 ( 0.000 0.000 4.283) 4.283 5.685 ( 0.000 0.000 2.697) 2.697 5.685 ( 0.000 0.000 2.697) 2.697 5.752 ( 0.000 0.000 1.095) 1.095 6.019 ( -0.000 -0.000 -1.856) 1.856 6.019 ( -0.000 -0.000 -1.856) 1.856 6.138 ( 0.000 0.000 3.667) 3.667 6.190 ( -0.000 -0.000 -2.774) 2.774 6.190 ( -0.000 -0.000 -2.774) 2.774 6.300 ( -0.000 -0.000 -4.143) 4.143 6.300 ( -0.000 -0.000 -4.143) 4.143 6.468 ( 0.000 0.000 1.452) 1.452 6.631 ( 0.000 0.000 12.586) 12.586 6.845 ( 0.000 0.000 3.581) 3.581 6.944 ( 0.000 0.000 16.809) 16.809 7.030 ( -0.000 -0.000 -4.922) 4.922 7.030 ( -0.000 -0.000 -4.922) 4.922 8.814 ( -0.000 -0.000 -1.176) 1.176 8.814 ( -0.000 -0.000 -1.176) 1.176 9.502 ( -0.000 -0.000 -0.942) 0.942 10.204 ( 0.000 0.000 3.389) 3.389 10.204 ( 0.000 0.000 3.389) 3.389 10.382 ( -0.000 -0.000 -1.157) 1.157 10.493 ( 0.000 0.000 5.043) 5.043 10.493 ( 0.000 0.000 5.043) 5.043 10.737 ( -0.000 -0.000 -16.206) 16.206 11.673 ( -0.000 -0.000 -0.712) 0.712 11.887 ( -0.000 -0.000 -0.015) 0.015 12.575 ( -0.000 -0.000 -0.115) 0.115 12.764 ( -0.000 -0.000 -4.835) 4.835 13.119 ( -0.000 -0.000 -0.762) 0.762 13.279 ( -0.000 -0.000 -3.118) 3.118 13.279 ( -0.000 -0.000 -3.118) 3.118 14.089 ( -0.000 -0.000 -1.929) 1.929 14.089 ( -0.000 -0.000 -1.929) 1.929 15.132 ( 0.000 0.000 11.013) 11.013 15.781 ( -0.000 -0.000 -2.030) 2.030 18.226 ( -0.000 -0.000 -1.734) 1.734 18.226 ( -0.000 -0.000 -1.734) 1.734 21.145 ( -0.000 -0.000 -1.944) 1.944 25.866 ( -0.000 -0.000 -0.068) 0.068 26.698 ( -0.000 -0.000 -4.024) 4.024 26.698 ( -0.000 -0.000 -4.024) 4.024 27.983 ( -0.000 -0.000 -1.912) 1.912 29.131 ( 0.000 0.000 0.002) 0.002 29.976 ( 0.000 0.000 7.415) 7.415 29.976 ( 0.000 0.000 7.415) 7.415 30.017 ( -0.000 -0.000 -0.536) 0.536 30.901 ( -0.000 -0.000 -2.945) 2.945 30.901 ( -0.000 -0.000 -2.945) 2.945 30.911 ( 0.000 0.000 0.428) 0.428 31.043 ( 0.000 0.000 5.562) 5.562 ======================= Grid point 67 (28/30) ======================= q-point: ( 0.38 -0.38 0.38) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 1.397 -0.758 0.000) 1.589 0.942 ( 0.786 1.008 -0.000) 1.279 1.020 ( -0.665 -11.079 0.000) 11.099 1.276 ( -0.459 -16.121 0.000) 16.128 1.558 ( 0.090 -0.056 0.000) 0.106 1.571 ( 1.488 1.087 0.000) 1.842 1.724 ( -1.699 -10.938 0.000) 11.069 2.256 ( -0.318 8.226 -0.000) 8.232 2.299 ( -3.825 8.338 -0.000) 9.174 2.505 ( 5.257 -6.958 0.000) 8.721 2.631 ( -0.454 1.195 -0.000) 1.279 2.726 ( 0.199 3.721 -0.000) 3.726 2.809 ( -0.875 3.306 -0.000) 3.420 2.882 ( 1.360 -0.072 0.000) 1.362 3.010 ( -1.910 2.367 -0.000) 3.042 3.024 ( -0.561 -1.986 0.000) 2.064 3.043 ( 1.013 2.845 -0.000) 3.020 3.110 ( -0.360 3.365 -0.000) 3.385 3.287 ( -2.419 2.364 -0.000) 3.382 3.293 ( 1.533 2.973 -0.000) 3.345 3.319 ( -1.479 1.224 -0.000) 1.920 3.417 ( -0.436 2.892 -0.000) 2.924 3.466 ( 0.615 2.760 -0.000) 2.828 3.500 ( 3.366 -6.121 0.000) 6.985 3.802 ( -0.122 0.418 -0.000) 0.436 3.828 ( -0.382 -3.880 0.000) 3.899 3.879 ( 0.862 -5.645 0.000) 5.711 4.066 ( 1.010 20.126 -0.000) 20.152 4.259 ( 0.033 2.057 -0.000) 2.058 4.290 ( -0.212 3.742 -0.000) 3.748 4.300 ( 0.732 -2.258 0.000) 2.374 4.352 ( -0.164 -0.451 0.000) 0.479 4.433 ( -7.372 4.861 -0.000) 8.831 4.568 ( -1.035 2.163 -0.000) 2.398 4.571 ( -2.199 12.042 -0.000) 12.241 4.686 ( 1.086 2.171 -0.000) 2.427 4.736 ( 11.345 2.152 0.000) 11.548 4.956 ( -0.128 3.951 -0.000) 3.954 5.033 ( -7.298 -8.521 0.000) 11.219 5.048 ( 0.805 3.739 -0.000) 3.825 5.118 ( 6.162 -4.326 0.000) 7.529 5.208 ( -3.502 -5.075 0.000) 6.166 5.257 ( -2.152 -2.263 0.000) 3.123 5.327 ( 1.428 -8.060 0.000) 8.186 5.563 ( 2.662 3.285 -0.000) 4.228 5.597 ( 0.103 0.814 -0.000) 0.820 5.624 ( -1.303 -1.898 0.000) 2.302 5.742 ( -1.955 -5.297 0.000) 5.646 5.778 ( -1.329 4.232 -0.000) 4.436 6.008 ( 1.415 -2.555 0.000) 2.921 6.076 ( 2.117 0.111 0.000) 2.120 6.089 ( -0.580 0.717 -0.000) 0.922 6.202 ( -1.401 1.715 -0.000) 2.214 6.242 ( 0.335 0.377 -0.000) 0.505 6.318 ( 0.757 5.900 -0.000) 5.948 6.519 ( 1.350 -1.316 0.000) 1.885 6.567 ( -1.403 -5.073 0.000) 5.263 6.590 ( -4.111 -12.659 0.000) 13.310 6.847 ( 3.635 -5.623 0.000) 6.696 7.112 ( 0.485 2.934 -0.000) 2.973 7.155 ( -0.396 -0.676 0.000) 0.784 8.830 ( -0.081 1.114 -0.000) 1.116 8.848 ( 0.021 -0.590 0.000) 0.590 9.518 ( 0.019 0.660 -0.000) 0.660 10.193 ( 1.450 4.196 -0.000) 4.439 10.283 ( -1.832 -1.977 0.000) 2.695 10.285 ( -0.142 -3.144 0.000) 3.147 10.315 ( 0.150 -5.111 0.000) 5.113 10.471 ( -0.456 -2.200 0.000) 2.247 11.094 ( 0.401 6.092 -0.000) 6.105 11.694 ( 0.011 0.584 -0.000) 0.584 11.914 ( -0.011 -1.224 0.000) 1.224 12.543 ( 0.200 0.737 -0.000) 0.763 12.822 ( 0.011 4.957 -0.000) 4.957 13.123 ( -0.214 2.108 -0.000) 2.118 13.325 ( -0.220 3.230 -0.000) 3.238 13.557 ( 0.634 -14.398 0.000) 14.412 14.074 ( -0.442 3.484 -0.000) 3.512 14.102 ( 0.438 1.843 -0.000) 1.895 14.910 ( -0.004 -7.102 0.000) 7.102 15.779 ( -0.025 3.906 -0.000) 3.906 18.280 ( 1.791 0.276 0.000) 1.812 18.308 ( -1.363 -2.375 0.000) 2.739 21.166 ( -0.571 2.449 -0.000) 2.515 25.904 ( 0.289 -0.649 0.000) 0.711 26.795 ( 2.008 3.031 -0.000) 3.636 26.861 ( -2.370 -2.575 0.000) 3.500 28.031 ( -0.043 0.989 -0.000) 0.990 29.131 ( 0.000 0.019 -0.000) 0.019 29.735 ( 0.680 1.343 -0.000) 1.506 29.771 ( -0.818 -1.263 0.000) 1.504 30.045 ( 0.156 -3.695 0.000) 3.698 30.801 ( -0.018 7.309 -0.000) 7.309 30.841 ( 0.161 3.357 -0.000) 3.361 30.979 ( -0.685 -0.654 -0.000) 0.947 31.074 ( 0.704 -6.501 0.000) 6.539 ======================= Grid point 71 (29/30) ======================= q-point: (-0.40 -0.40 0.40) 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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.000 0.000 4.300) 4.300 1.034 ( 0.000 0.000 14.625) 14.625 1.034 ( 0.000 0.000 14.625) 14.625 1.470 ( 0.000 0.000 25.953) 25.953 1.541 ( -0.000 -0.000 -2.025) 2.025 1.591 ( 0.000 0.000 2.257) 2.257 1.591 ( 0.000 0.000 2.257) 2.257 2.218 ( -0.000 -0.000 -7.181) 7.181 2.368 ( 0.000 0.000 2.872) 2.872 2.572 ( -0.000 -0.000 -6.680) 6.680 2.601 ( 0.000 0.000 6.726) 6.726 2.718 ( -0.000 -0.000 -11.880) 11.880 2.718 ( -0.000 -0.000 -11.880) 11.880 2.843 ( -0.000 -0.000 -0.422) 0.422 3.047 ( -0.000 -0.000 -2.909) 2.909 3.047 ( -0.000 -0.000 -2.909) 2.909 3.063 ( 0.000 0.000 5.402) 5.402 3.067 ( -0.000 -0.000 -0.383) 0.383 3.304 ( 0.000 0.000 3.807) 3.807 3.304 ( 0.000 0.000 3.807) 3.807 3.311 ( -0.000 -0.000 -2.350) 2.350 3.512 ( 0.000 0.000 1.475) 1.475 3.526 ( 0.000 0.000 2.855) 2.855 3.526 ( 0.000 0.000 2.855) 2.855 3.779 ( 0.000 0.000 0.952) 0.952 3.814 ( 0.000 0.000 1.205) 1.205 3.814 ( 0.000 0.000 1.205) 1.205 4.228 ( -0.000 -0.000 -6.036) 6.036 4.302 ( 0.000 0.000 2.970) 2.970 4.302 ( 0.000 0.000 2.970) 2.970 4.359 ( -0.000 -0.000 -2.696) 2.696 4.445 ( 0.000 0.000 2.683) 2.683 4.507 ( -0.000 -0.000 -9.248) 9.248 4.514 ( 0.000 0.000 1.268) 1.268 4.781 ( -0.000 -0.000 -10.975) 10.975 4.792 ( 0.000 0.000 3.485) 3.485 4.839 ( -0.000 -0.000 -1.605) 1.605 4.839 ( -0.000 -0.000 -1.605) 1.605 4.878 ( 0.000 0.000 9.048) 9.048 5.070 ( -0.000 -0.000 -7.376) 7.376 5.077 ( 0.000 0.000 1.665) 1.665 5.077 ( 0.000 0.000 1.665) 1.665 5.117 ( -0.000 -0.000 -20.527) 20.527 5.274 ( 0.000 0.000 3.835) 3.835 5.274 ( 0.000 0.000 3.835) 3.835 5.626 ( 0.000 0.000 2.517) 2.517 5.626 ( 0.000 0.000 2.517) 2.517 5.725 ( 0.000 0.000 0.744) 0.744 6.040 ( 0.000 0.000 4.912) 4.912 6.056 ( -0.000 -0.000 -1.464) 1.464 6.056 ( -0.000 -0.000 -1.464) 1.464 6.221 ( -0.000 -0.000 -0.638) 0.638 6.221 ( -0.000 -0.000 -0.638) 0.638 6.295 ( 0.000 0.000 19.756) 19.756 6.379 ( -0.000 -0.000 -2.800) 2.800 6.379 ( -0.000 -0.000 -2.800) 2.800 6.480 ( -0.000 -0.000 -1.736) 1.736 6.626 ( 0.000 0.000 11.487) 11.487 6.785 ( 0.000 0.000 2.001) 2.001 7.115 ( -0.000 -0.000 -2.912) 2.912 7.115 ( -0.000 -0.000 -2.912) 2.912 8.835 ( -0.000 -0.000 -0.736) 0.736 8.835 ( -0.000 -0.000 -0.736) 0.736 9.520 ( -0.000 -0.000 -0.663) 0.663 10.183 ( -0.000 -0.000 -1.400) 1.400 10.183 ( -0.000 -0.000 -1.400) 1.400 10.375 ( 0.000 0.000 5.992) 5.992 10.375 ( 0.000 0.000 5.992) 5.992 10.412 ( -0.000 -0.000 -1.427) 1.427 11.041 ( -0.000 -0.000 -11.309) 11.309 11.690 ( -0.000 -0.000 -0.845) 0.845 11.893 ( -0.000 -0.000 -0.448) 0.448 12.568 ( 0.000 0.000 0.605) 0.605 12.849 ( -0.000 -0.000 -2.940) 2.940 13.140 ( -0.000 -0.000 -1.139) 1.139 13.339 ( -0.000 -0.000 -2.259) 2.259 13.339 ( -0.000 -0.000 -2.259) 2.259 14.117 ( -0.000 -0.000 -0.700) 0.700 14.117 ( -0.000 -0.000 -0.700) 0.700 14.916 ( 0.000 0.000 8.543) 8.543 15.816 ( -0.000 -0.000 -1.167) 1.167 18.263 ( -0.000 -0.000 -1.505) 1.505 18.263 ( -0.000 -0.000 -1.505) 1.505 21.182 ( -0.000 -0.000 -1.401) 1.401 25.882 ( -0.000 -0.000 -1.111) 1.111 26.786 ( -0.000 -0.000 -3.812) 3.812 26.786 ( -0.000 -0.000 -3.812) 3.812 28.023 ( -0.000 -0.000 -1.657) 1.657 29.131 ( 0.000 0.000 0.001) 0.001 29.826 ( 0.000 0.000 6.054) 6.054 29.826 ( 0.000 0.000 6.054) 6.054 30.009 ( 0.000 0.000 0.895) 0.895 30.909 ( -0.000 -0.000 -0.146) 0.146 30.934 ( 0.000 0.000 4.176) 4.176 30.950 ( -0.000 -0.000 -1.649) 1.649 30.950 ( -0.000 -0.000 -1.649) 1.649 ======================= Grid point 90 (30/30) ======================= q-point: (-0.50 0.50 -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 2.01e-04 2.01e-04 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.000 0.000 0.000) 0.000 0.818 ( 0.000 -0.000 0.000) 0.000 0.961 ( 0.000 0.000 -0.000) 0.000 1.142 ( 0.000 -0.000 0.000) 0.000 1.561 ( 0.000 0.000 -0.000) 0.000 1.576 ( 0.000 0.000 -0.000) 0.000 1.576 ( 0.000 -0.000 0.000) 0.000 2.335 ( 0.000 -0.000 -0.000) 0.000 2.353 ( 0.000 -0.000 -0.000) 0.000 2.467 ( -0.000 0.000 -0.000) 0.000 2.656 ( 0.000 0.000 -0.000) 0.000 2.853 ( 0.000 0.000 -0.000) 0.000 2.880 ( -0.000 0.000 0.000) 0.000 2.880 ( 0.000 -0.000 0.000) 0.000 2.981 ( 0.000 0.000 -0.000) 0.000 3.045 ( 0.000 -0.000 -0.000) 0.000 3.045 ( 0.000 -0.000 -0.000) 0.000 3.075 ( 0.000 0.000 -0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.344 ( -0.000 0.000 -0.000) 0.000 3.430 ( -0.000 -0.000 -0.000) 0.000 3.430 ( 0.000 -0.000 -0.000) 0.000 3.495 ( 0.000 -0.000 -0.000) 0.000 3.767 ( -0.000 -0.000 0.000) 0.000 3.797 ( 0.000 0.000 -0.000) 0.000 3.797 ( 0.000 0.000 -0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 -0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 -0.000 0.000) 0.000 4.645 ( 0.000 0.000 -0.000) 0.000 4.720 ( 0.000 -0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.843 ( 0.000 0.000 -0.000) 0.000 4.843 ( 0.000 0.000 -0.000) 0.000 4.923 ( 0.000 0.000 -0.000) 0.000 5.083 ( -0.000 0.000 -0.000) 0.000 5.083 ( 0.000 0.000 -0.000) 0.000 5.089 ( 0.000 -0.000 0.000) 0.000 5.223 ( 0.000 -0.000 0.000) 0.000 5.223 ( 0.000 -0.000 0.000) 0.000 5.499 ( 0.000 0.000 -0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 -0.000 0.000) 0.000 5.829 ( 0.000 0.000 -0.000) 0.000 5.866 ( 0.000 -0.000 0.000) 0.000 5.977 ( 0.000 -0.000 0.000) 0.000 6.073 ( -0.000 0.000 -0.000) 0.000 6.073 ( 0.000 0.000 -0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 -0.000 0.000) 0.000 6.409 ( 0.000 0.000 0.000) 0.000 6.409 ( 0.000 -0.000 0.000) 0.000 6.502 ( 0.000 -0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 -0.000) 0.000 7.146 ( 0.000 0.000 0.000) 0.000 7.146 ( 0.000 -0.000 0.000) 0.000 8.843 ( -0.000 0.000 0.000) 0.000 8.843 ( 0.000 -0.000 -0.000) 0.000 9.527 ( 0.000 -0.000 0.000) 0.000 10.249 ( 0.000 0.000 0.000) 0.000 10.249 ( 0.000 0.000 0.000) 0.000 10.260 ( 0.000 -0.000 0.000) 0.000 10.260 ( 0.000 0.000 -0.000) 0.000 10.429 ( 0.000 -0.000 -0.000) 0.000 11.167 ( 0.000 -0.000 -0.000) 0.000 11.701 ( 0.000 -0.000 -0.000) 0.000 11.899 ( 0.000 -0.000 0.000) 0.000 12.560 ( 0.000 -0.000 -0.000) 0.000 12.881 ( -0.000 0.000 0.000) 0.000 13.155 ( 0.000 -0.000 -0.000) 0.000 13.364 ( -0.000 0.000 -0.000) 0.000 13.364 ( 0.000 -0.000 -0.000) 0.000 14.123 ( 0.000 0.000 0.000) 0.000 14.123 ( 0.000 -0.000 0.000) 0.000 14.817 ( 0.000 -0.000 0.000) 0.000 15.828 ( 0.000 0.000 -0.000) 0.000 18.280 ( 0.000 -0.000 -0.000) 0.000 18.280 ( 0.000 -0.000 -0.000) 0.000 21.198 ( 0.000 -0.000 -0.000) 0.000 25.897 ( 0.000 -0.000 -0.000) 0.000 26.831 ( 0.000 0.000 0.000) 0.000 26.831 ( 0.000 -0.000 0.000) 0.000 28.042 ( 0.000 -0.000 0.000) 0.000 29.131 ( 0.000 -0.000 0.000) 0.000 29.756 ( 0.000 -0.000 -0.000) 0.000 29.756 ( -0.000 -0.000 -0.000) 0.000 29.997 ( 0.000 0.000 -0.000) 0.000 30.887 ( 0.000 -0.000 -0.000) 0.000 30.911 ( 0.000 0.000 0.000) 0.000 30.968 ( 0.000 0.000 0.000) 0.000 30.968 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/15360 10.0 40.492 40.492 61.996 0.000 0.000 -0.000 3/15360 20.0 10.276 10.276 23.284 0.000 0.000 -0.000 3/15360 30.0 5.692 5.692 12.870 0.000 0.000 -0.000 3/15360 40.0 3.851 3.851 8.387 0.000 0.000 -0.000 3/15360 50.0 2.903 2.903 6.096 0.000 0.000 -0.000 3/15360 60.0 2.338 2.338 4.760 0.000 0.000 -0.000 3/15360 70.0 1.964 1.964 3.901 0.000 0.000 -0.000 3/15360 80.0 1.698 1.698 3.308 0.000 0.000 -0.000 3/15360 90.0 1.499 1.499 2.876 0.000 0.000 -0.000 3/15360 100.0 1.343 1.343 2.547 0.000 0.000 -0.000 3/15360 110.0 1.218 1.218 2.288 0.000 0.000 -0.000 3/15360 120.0 1.115 1.115 2.080 0.000 0.000 -0.000 3/15360 130.0 1.029 1.029 1.907 0.000 0.000 -0.000 3/15360 140.0 0.956 0.956 1.763 0.000 0.000 -0.000 3/15360 150.0 0.893 0.893 1.640 0.000 0.000 -0.000 3/15360 160.0 0.838 0.838 1.533 0.000 0.000 -0.000 3/15360 170.0 0.790 0.790 1.441 0.000 0.000 -0.000 3/15360 180.0 0.747 0.747 1.359 0.000 0.000 -0.000 3/15360 190.0 0.709 0.709 1.287 0.000 0.000 -0.000 3/15360 200.0 0.675 0.675 1.222 0.000 0.000 -0.000 3/15360 210.0 0.644 0.644 1.164 0.000 0.000 -0.000 3/15360 220.0 0.615 0.615 1.111 0.000 0.000 -0.000 3/15360 230.0 0.590 0.590 1.063 0.000 0.000 -0.000 3/15360 240.0 0.566 0.566 1.019 0.000 0.000 -0.000 3/15360 250.0 0.544 0.544 0.979 0.000 0.000 -0.000 3/15360 260.0 0.524 0.524 0.942 0.000 0.000 -0.000 3/15360 270.0 0.506 0.506 0.908 0.000 0.000 -0.000 3/15360 280.0 0.489 0.489 0.876 0.000 0.000 -0.000 3/15360 290.0 0.473 0.473 0.847 0.000 0.000 -0.000 3/15360 300.0 0.458 0.458 0.820 0.000 0.000 -0.000 3/15360 310.0 0.444 0.444 0.794 0.000 0.000 -0.000 3/15360 320.0 0.431 0.431 0.770 0.000 0.000 -0.000 3/15360 330.0 0.418 0.418 0.748 0.000 0.000 -0.000 3/15360 340.0 0.407 0.407 0.726 0.000 0.000 -0.000 3/15360 350.0 0.396 0.396 0.706 0.000 0.000 -0.000 3/15360 360.0 0.386 0.386 0.688 0.000 0.000 -0.000 3/15360 370.0 0.376 0.376 0.670 0.000 0.000 -0.000 3/15360 380.0 0.366 0.366 0.653 0.000 0.000 -0.000 3/15360 390.0 0.358 0.358 0.637 0.000 0.000 -0.000 3/15360 400.0 0.349 0.349 0.621 0.000 0.000 -0.000 3/15360 410.0 0.341 0.341 0.607 0.000 0.000 -0.000 3/15360 420.0 0.334 0.334 0.593 0.000 0.000 -0.000 3/15360 430.0 0.326 0.326 0.580 0.000 0.000 -0.000 3/15360 440.0 0.319 0.319 0.567 0.000 0.000 -0.000 3/15360 450.0 0.313 0.313 0.555 0.000 0.000 -0.000 3/15360 460.0 0.306 0.306 0.544 0.000 0.000 -0.000 3/15360 470.0 0.300 0.300 0.533 0.000 0.000 -0.000 3/15360 480.0 0.294 0.294 0.522 0.000 0.000 -0.000 3/15360 490.0 0.289 0.289 0.512 0.000 0.000 -0.000 3/15360 500.0 0.283 0.283 0.502 0.000 0.000 -0.000 3/15360 510.0 0.278 0.278 0.493 0.000 0.000 -0.000 3/15360 520.0 0.273 0.273 0.484 0.000 0.000 -0.000 3/15360 530.0 0.268 0.268 0.475 0.000 0.000 -0.000 3/15360 540.0 0.263 0.263 0.467 0.000 0.000 -0.000 3/15360 550.0 0.259 0.259 0.458 0.000 0.000 -0.000 3/15360 560.0 0.254 0.254 0.451 0.000 0.000 -0.000 3/15360 570.0 0.250 0.250 0.443 0.000 0.000 -0.000 3/15360 580.0 0.246 0.246 0.436 0.000 0.000 -0.000 3/15360 590.0 0.242 0.242 0.429 0.000 0.000 -0.000 3/15360 600.0 0.238 0.238 0.422 0.000 0.000 -0.000 3/15360 610.0 0.235 0.235 0.415 0.000 0.000 -0.000 3/15360 620.0 0.231 0.231 0.409 0.000 0.000 -0.000 3/15360 630.0 0.228 0.228 0.402 0.000 0.000 -0.000 3/15360 640.0 0.224 0.224 0.396 0.000 0.000 -0.000 3/15360 650.0 0.221 0.221 0.391 0.000 0.000 -0.000 3/15360 660.0 0.218 0.218 0.385 0.000 0.000 -0.000 3/15360 670.0 0.215 0.215 0.379 0.000 0.000 -0.000 3/15360 680.0 0.212 0.212 0.374 0.000 0.000 -0.000 3/15360 690.0 0.209 0.209 0.369 0.000 0.000 -0.000 3/15360 700.0 0.206 0.206 0.364 0.000 0.000 -0.000 3/15360 710.0 0.203 0.203 0.359 0.000 0.000 -0.000 3/15360 720.0 0.200 0.200 0.354 0.000 0.000 -0.000 3/15360 730.0 0.198 0.198 0.349 0.000 0.000 -0.000 3/15360 740.0 0.195 0.195 0.345 0.000 0.000 -0.000 3/15360 750.0 0.193 0.193 0.340 0.000 0.000 -0.000 3/15360 760.0 0.190 0.190 0.336 0.000 0.000 -0.000 3/15360 770.0 0.188 0.188 0.332 0.000 0.000 -0.000 3/15360 780.0 0.186 0.186 0.328 0.000 0.000 -0.000 3/15360 790.0 0.183 0.183 0.324 0.000 0.000 -0.000 3/15360 800.0 0.181 0.181 0.320 0.000 0.000 -0.000 3/15360 810.0 0.179 0.179 0.316 0.000 0.000 -0.000 3/15360 820.0 0.177 0.177 0.312 0.000 0.000 -0.000 3/15360 830.0 0.175 0.175 0.309 0.000 0.000 -0.000 3/15360 840.0 0.173 0.173 0.305 0.000 0.000 -0.000 3/15360 850.0 0.171 0.171 0.302 0.000 0.000 -0.000 3/15360 860.0 0.169 0.169 0.298 0.000 0.000 -0.000 3/15360 870.0 0.167 0.167 0.295 0.000 0.000 -0.000 3/15360 880.0 0.165 0.165 0.292 0.000 0.000 -0.000 3/15360 890.0 0.164 0.164 0.288 0.000 0.000 -0.000 3/15360 900.0 0.162 0.162 0.285 0.000 0.000 -0.000 3/15360 910.0 0.160 0.160 0.282 0.000 0.000 -0.000 3/15360 920.0 0.158 0.158 0.279 0.000 0.000 -0.000 3/15360 930.0 0.157 0.157 0.276 0.000 0.000 -0.000 3/15360 940.0 0.155 0.155 0.274 0.000 0.000 -0.000 3/15360 950.0 0.154 0.154 0.271 0.000 0.000 -0.000 3/15360 960.0 0.152 0.152 0.268 0.000 0.000 -0.000 3/15360 970.0 0.151 0.151 0.265 0.000 0.000 -0.000 3/15360 980.0 0.149 0.149 0.263 0.000 0.000 -0.000 3/15360 990.0 0.148 0.148 0.260 0.000 0.000 -0.000 3/15360 1000.0 0.146 0.146 0.258 0.000 0.000 -0.000 3/15360 Thermal conductivity related properties were written into "kappa-m1440.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:28:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|