----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:30:49]------------------------- 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 2 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.922718280050625 -4.305210439999999 0.000000000000000 b 6.922718280050625 4.305210439999999 0.000000000000000 c -2.007395620575172 0.000000000000000 15.547826593100575 Atomic positions (fractional): *1 Pr 0.34221194154327 0.09059442740007 0.70396951002672 140.908 *2 Pr 0.46256897643038 0.28348724402465 0.06218703512952 140.908 3 Pr 0.65778805845673 0.90940557259993 0.29603048997328 140.908 4 Pr 0.71651275597535 0.53743102356962 0.43781296487048 140.908 *5 Pr 0.28642573421368 0.99621255590877 0.45350805164289 140.908 6 Pr 0.90940557259993 0.65778805845673 0.79603048997328 140.908 7 Pr 0.00378744409123 0.71357426578632 0.04649194835711 140.908 8 Pr 0.53743102356962 0.71651275597535 0.93781296487048 140.908 9 Pr 0.71357426578632 0.00378744409123 0.54649194835711 140.908 10 Pr 0.28348724402465 0.46256897643038 0.56218703512952 140.908 11 Pr 0.09059442740007 0.34221194154327 0.20396951002672 140.908 12 Pr 0.99621255590877 0.28642573421368 0.95350805164289 140.908 *13 C 0.61056442220513 0.84844770490099 0.42963086041355 12.011 14 C 0.15155229509901 0.38943557779487 0.07036913958645 12.011 15 C 0.84844770490099 0.61056442220513 0.92963086041355 12.011 16 C 0.38943557779487 0.15155229509901 0.57036913958645 12.011 *17 Cl 0.34604757633341 0.61603862583798 0.41825293133043 35.453 18 Cl 0.65395242366659 0.38396137416202 0.58174706866957 35.453 *19 Cl 0.28197694947743 0.98386188653910 0.26416255459808 35.453 *20 Cl 0.15024916880870 0.90194640168671 0.59926267810965 35.453 21 Cl 0.84975083119130 0.09805359831329 0.40073732189034 35.453 22 Cl 0.71802305052257 0.01613811346090 0.73583744540192 35.453 *23 Cl 0.28101588774541 0.46427816779286 0.74325790942975 35.453 *24 Cl 0.62225130793932 0.90028350730325 0.09449971395591 35.453 25 Cl 0.38396137416202 0.65395242366659 0.08174706866957 35.453 26 Cl 0.71898411225459 0.53572183220714 0.25674209057025 35.453 27 Cl 0.46427816779286 0.28101588774541 0.24325790942975 35.453 28 Cl 0.98386188653910 0.28197694947742 0.76416255459808 35.453 29 Cl 0.90194640168671 0.15024916880870 0.09926267810966 35.453 30 Cl 0.09805359831329 0.84975083119130 0.90073732189035 35.453 31 Cl 0.09971649269675 0.37774869206068 0.40550028604409 35.453 32 Cl 0.90028350730325 0.62225130793932 0.59449971395591 35.453 33 Cl 0.53572183220714 0.71898411225459 0.75674209057025 35.453 34 Cl 0.01613811346090 0.71802305052257 0.23583744540192 35.453 35 Cl 0.37774869206068 0.09971649269675 0.90550028604409 35.453 36 Cl 0.61603862583798 0.34604757633341 0.91825293133043 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.845436560101250 0.000000000000000 0.000000000000000 b 0.000000000000000 8.610420879999998 0.000000000000000 c -2.007395620575172 0.000000000000000 15.547826593100575 Atomic positions (fractional): *1 Pr 0.21640318447167 0.87419124292840 0.70396951002672 140.908 > 1 *2 Pr 0.37302811022751 0.91045913379713 0.06218703512952 140.908 > 2 3 Pr 0.78359681552833 0.12580875707160 0.29603048997328 140.908 > 3 4 Pr 0.62697188977249 0.91045913379713 0.43781296487048 140.908 > 4 *5 Pr 0.64131914506123 0.35489341084755 0.45350805164289 140.908 > 5 6 Pr 0.78359681552833 0.87419124292840 0.79603048997328 140.908 > 6 7 Pr 0.35868085493877 0.35489341084755 0.04649194835711 140.908 > 7 8 Pr 0.62697188977249 0.08954086620286 0.93781296487048 140.908 > 8 9 Pr 0.35868085493877 0.64510658915245 0.54649194835711 140.908 > 9 10 Pr 0.37302811022751 0.08954086620286 0.56218703512952 140.908 > 10 11 Pr 0.21640318447167 0.12580875707160 0.20396951002672 140.908 > 11 12 Pr 0.64131914506123 0.64510658915245 0.95350805164289 140.908 > 12 13 Pr 0.71640318447167 0.37419124292840 0.70396951002672 140.908 > 1 14 Pr 0.87302811022751 0.41045913379714 0.06218703512952 140.908 > 2 15 Pr 0.28359681552833 0.62580875707160 0.29603048997328 140.908 > 3 16 Pr 0.12697188977249 0.41045913379714 0.43781296487048 140.908 > 4 17 Pr 0.14131914506123 0.85489341084755 0.45350805164289 140.908 > 5 18 Pr 0.28359681552833 0.37419124292840 0.79603048997328 140.908 > 6 19 Pr 0.85868085493877 0.85489341084755 0.04649194835711 140.908 > 7 20 Pr 0.12697188977249 0.58954086620287 0.93781296487048 140.908 > 8 21 Pr 0.85868085493877 0.14510658915245 0.54649194835711 140.908 > 9 22 Pr 0.87302811022751 0.58954086620287 0.56218703512952 140.908 > 10 23 Pr 0.71640318447167 0.62580875707160 0.20396951002672 140.908 > 11 24 Pr 0.14131914506123 0.14510658915245 0.95350805164289 140.908 > 12 *25 C 0.72950606355306 0.11894164134793 0.42963086041355 12.011 > 13 26 C 0.27049393644694 0.11894164134793 0.07036913958645 12.011 > 14 27 C 0.72950606355306 0.88105835865207 0.92963086041355 12.011 > 15 28 C 0.27049393644694 0.88105835865207 0.57036913958645 12.011 > 16 29 C 0.22950606355306 0.61894164134793 0.42963086041355 12.011 > 13 30 C 0.77049393644694 0.61894164134793 0.07036913958645 12.011 > 14 31 C 0.22950606355306 0.38105835865207 0.92963086041355 12.011 > 15 32 C 0.77049393644694 0.38105835865207 0.57036913958645 12.011 > 16 *33 Cl 0.48104310108569 0.13499552475229 0.41825293133043 35.453 > 17 34 Cl 0.51895689891430 0.86500447524771 0.58174706866957 35.453 > 18 *35 Cl 0.63291941800826 0.35094246853083 0.26416255459808 35.453 > 19 *36 Cl 0.52609778524771 0.37584861643900 0.59926267810965 35.453 > 20 37 Cl 0.47390221475229 0.62415138356100 0.40073732189034 35.453 > 21 38 Cl 0.36708058199174 0.64905753146917 0.73583744540192 35.453 > 22 *39 Cl 0.37264702776913 0.09163114002372 0.74325790942975 35.453 > 23 *40 Cl 0.76126740762129 0.13901609968197 0.09449971395591 35.453 > 24 41 Cl 0.51895689891430 0.13499552475229 0.08174706866957 35.453 > 25 42 Cl 0.62735297223086 0.90836885997628 0.25674209057025 35.453 > 26 43 Cl 0.37264702776913 0.90836885997628 0.24325790942975 35.453 > 27 44 Cl 0.63291941800826 0.64905753146917 0.76416255459808 35.453 > 28 45 Cl 0.52609778524771 0.62415138356100 0.09926267810966 35.453 > 29 46 Cl 0.47390221475229 0.37584861643900 0.90073732189035 35.453 > 30 47 Cl 0.23873259237871 0.13901609968197 0.40550028604409 35.453 > 31 48 Cl 0.76126740762129 0.86098390031803 0.59449971395591 35.453 > 32 49 Cl 0.62735297223086 0.09163114002372 0.75674209057025 35.453 > 33 50 Cl 0.36708058199174 0.35094246853083 0.23583744540192 35.453 > 34 51 Cl 0.23873259237871 0.86098390031803 0.90550028604409 35.453 > 35 52 Cl 0.48104310108569 0.86500447524771 0.91825293133043 35.453 > 36 53 Cl 0.98104310108570 0.63499552475229 0.41825293133043 35.453 > 17 54 Cl 0.01895689891430 0.36500447524771 0.58174706866957 35.453 > 18 55 Cl 0.13291941800826 0.85094246853083 0.26416255459808 35.453 > 19 56 Cl 0.02609778524771 0.87584861643900 0.59926267810965 35.453 > 20 57 Cl 0.97390221475229 0.12415138356100 0.40073732189034 35.453 > 21 58 Cl 0.86708058199174 0.14905753146917 0.73583744540192 35.453 > 22 59 Cl 0.87264702776914 0.59163114002372 0.74325790942975 35.453 > 23 60 Cl 0.26126740762128 0.63901609968197 0.09449971395591 35.453 > 24 61 Cl 0.01895689891430 0.63499552475229 0.08174706866957 35.453 > 25 62 Cl 0.12735297223087 0.40836885997628 0.25674209057025 35.453 > 26 63 Cl 0.87264702776914 0.40836885997628 0.24325790942975 35.453 > 27 64 Cl 0.13291941800826 0.14905753146917 0.76416255459808 35.453 > 28 65 Cl 0.02609778524771 0.12415138356100 0.09926267810966 35.453 > 29 66 Cl 0.97390221475229 0.87584861643900 0.90073732189035 35.453 > 30 67 Cl 0.73873259237871 0.63901609968197 0.40550028604409 35.453 > 31 68 Cl 0.26126740762128 0.36098390031803 0.59449971395591 35.453 > 32 69 Cl 0.12735297223087 0.59163114002372 0.75674209057025 35.453 > 33 70 Cl 0.86708058199174 0.85094246853083 0.23583744540192 35.453 > 34 71 Cl 0.73873259237871 0.36098390031803 0.90550028604409 35.453 > 35 72 Cl 0.98104310108570 0.36500447524771 0.91825293133043 35.453 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.845436560101250 0.000000000000000 0.000000000000000 b 0.000000000000000 17.220841759999995 0.000000000000000 c -2.007395620575172 0.000000000000000 15.547826593100575 Atomic positions (fractional): *1 Pr 0.21640318447167 0.43709562146420 0.70396951002672 140.908 > 1 2 Pr 0.21640318447167 0.93709562146420 0.70396951002672 140.908 > 1 *3 Pr 0.37302811022751 0.45522956689857 0.06218703512952 140.908 > 2 4 Pr 0.37302811022751 0.95522956689857 0.06218703512952 140.908 > 2 5 Pr 0.78359681552833 0.06290437853580 0.29603048997328 140.908 > 3 6 Pr 0.78359681552833 0.56290437853580 0.29603048997328 140.908 > 3 7 Pr 0.62697188977249 0.45522956689857 0.43781296487048 140.908 > 4 8 Pr 0.62697188977249 0.95522956689857 0.43781296487048 140.908 > 4 *9 Pr 0.64131914506123 0.17744670542377 0.45350805164289 140.908 > 5 10 Pr 0.64131914506123 0.67744670542377 0.45350805164289 140.908 > 5 11 Pr 0.78359681552833 0.43709562146420 0.79603048997328 140.908 > 6 12 Pr 0.78359681552833 0.93709562146420 0.79603048997328 140.908 > 6 13 Pr 0.35868085493877 0.17744670542377 0.04649194835711 140.908 > 7 14 Pr 0.35868085493877 0.67744670542377 0.04649194835711 140.908 > 7 15 Pr 0.62697188977249 0.04477043310143 0.93781296487048 140.908 > 8 16 Pr 0.62697188977249 0.54477043310143 0.93781296487048 140.908 > 8 17 Pr 0.35868085493877 0.32255329457623 0.54649194835711 140.908 > 9 18 Pr 0.35868085493877 0.82255329457623 0.54649194835711 140.908 > 9 19 Pr 0.37302811022751 0.04477043310143 0.56218703512952 140.908 > 10 20 Pr 0.37302811022751 0.54477043310143 0.56218703512952 140.908 > 10 21 Pr 0.21640318447167 0.06290437853580 0.20396951002672 140.908 > 11 22 Pr 0.21640318447167 0.56290437853580 0.20396951002672 140.908 > 11 23 Pr 0.64131914506123 0.32255329457623 0.95350805164289 140.908 > 12 24 Pr 0.64131914506123 0.82255329457623 0.95350805164289 140.908 > 12 25 Pr 0.71640318447167 0.18709562146420 0.70396951002672 140.908 > 1 26 Pr 0.71640318447167 0.68709562146420 0.70396951002672 140.908 > 1 27 Pr 0.87302811022751 0.20522956689857 0.06218703512952 140.908 > 2 28 Pr 0.87302811022751 0.70522956689857 0.06218703512952 140.908 > 2 29 Pr 0.28359681552833 0.31290437853580 0.29603048997328 140.908 > 3 30 Pr 0.28359681552833 0.81290437853580 0.29603048997328 140.908 > 3 31 Pr 0.12697188977249 0.20522956689857 0.43781296487048 140.908 > 4 32 Pr 0.12697188977249 0.70522956689857 0.43781296487048 140.908 > 4 33 Pr 0.14131914506123 0.42744670542377 0.45350805164289 140.908 > 5 34 Pr 0.14131914506123 0.92744670542377 0.45350805164289 140.908 > 5 35 Pr 0.28359681552833 0.18709562146420 0.79603048997328 140.908 > 6 36 Pr 0.28359681552833 0.68709562146420 0.79603048997328 140.908 > 6 37 Pr 0.85868085493877 0.42744670542377 0.04649194835711 140.908 > 7 38 Pr 0.85868085493877 0.92744670542377 0.04649194835711 140.908 > 7 39 Pr 0.12697188977249 0.29477043310143 0.93781296487048 140.908 > 8 40 Pr 0.12697188977249 0.79477043310143 0.93781296487048 140.908 > 8 41 Pr 0.85868085493877 0.07255329457623 0.54649194835711 140.908 > 9 42 Pr 0.85868085493877 0.57255329457623 0.54649194835711 140.908 > 9 43 Pr 0.87302811022751 0.29477043310143 0.56218703512952 140.908 > 10 44 Pr 0.87302811022751 0.79477043310143 0.56218703512952 140.908 > 10 45 Pr 0.71640318447167 0.31290437853580 0.20396951002672 140.908 > 11 46 Pr 0.71640318447167 0.81290437853580 0.20396951002672 140.908 > 11 47 Pr 0.14131914506123 0.07255329457623 0.95350805164289 140.908 > 12 48 Pr 0.14131914506123 0.57255329457623 0.95350805164289 140.908 > 12 *49 C 0.72950606355306 0.05947082067397 0.42963086041355 12.011 > 13 50 C 0.72950606355306 0.55947082067397 0.42963086041355 12.011 > 13 51 C 0.27049393644694 0.05947082067397 0.07036913958645 12.011 > 14 52 C 0.27049393644694 0.55947082067397 0.07036913958645 12.011 > 14 53 C 0.72950606355306 0.44052917932603 0.92963086041355 12.011 > 15 54 C 0.72950606355306 0.94052917932603 0.92963086041355 12.011 > 15 55 C 0.27049393644694 0.44052917932603 0.57036913958645 12.011 > 16 56 C 0.27049393644694 0.94052917932603 0.57036913958645 12.011 > 16 57 C 0.22950606355306 0.30947082067397 0.42963086041355 12.011 > 13 58 C 0.22950606355306 0.80947082067397 0.42963086041355 12.011 > 13 59 C 0.77049393644694 0.30947082067397 0.07036913958645 12.011 > 14 60 C 0.77049393644694 0.80947082067397 0.07036913958645 12.011 > 14 61 C 0.22950606355306 0.19052917932603 0.92963086041355 12.011 > 15 62 C 0.22950606355306 0.69052917932603 0.92963086041355 12.011 > 15 63 C 0.77049393644694 0.19052917932603 0.57036913958645 12.011 > 16 64 C 0.77049393644694 0.69052917932603 0.57036913958645 12.011 > 16 *65 Cl 0.48104310108569 0.06749776237614 0.41825293133043 35.453 > 17 66 Cl 0.48104310108569 0.56749776237614 0.41825293133043 35.453 > 17 67 Cl 0.51895689891430 0.43250223762386 0.58174706866957 35.453 > 18 68 Cl 0.51895689891430 0.93250223762386 0.58174706866957 35.453 > 18 *69 Cl 0.63291941800826 0.17547123426542 0.26416255459808 35.453 > 19 70 Cl 0.63291941800826 0.67547123426542 0.26416255459808 35.453 > 19 *71 Cl 0.52609778524771 0.18792430821950 0.59926267810965 35.453 > 20 72 Cl 0.52609778524771 0.68792430821950 0.59926267810965 35.453 > 20 73 Cl 0.47390221475229 0.31207569178050 0.40073732189034 35.453 > 21 74 Cl 0.47390221475229 0.81207569178050 0.40073732189034 35.453 > 21 75 Cl 0.36708058199174 0.32452876573458 0.73583744540192 35.453 > 22 76 Cl 0.36708058199174 0.82452876573458 0.73583744540192 35.453 > 22 *77 Cl 0.37264702776913 0.04581557001186 0.74325790942975 35.453 > 23 78 Cl 0.37264702776913 0.54581557001186 0.74325790942975 35.453 > 23 *79 Cl 0.76126740762129 0.06950804984098 0.09449971395591 35.453 > 24 80 Cl 0.76126740762129 0.56950804984098 0.09449971395591 35.453 > 24 81 Cl 0.51895689891430 0.06749776237614 0.08174706866957 35.453 > 25 82 Cl 0.51895689891430 0.56749776237614 0.08174706866957 35.453 > 25 83 Cl 0.62735297223086 0.45418442998814 0.25674209057025 35.453 > 26 84 Cl 0.62735297223086 0.95418442998814 0.25674209057025 35.453 > 26 85 Cl 0.37264702776913 0.45418442998814 0.24325790942975 35.453 > 27 86 Cl 0.37264702776913 0.95418442998814 0.24325790942975 35.453 > 27 87 Cl 0.63291941800826 0.32452876573458 0.76416255459808 35.453 > 28 88 Cl 0.63291941800826 0.82452876573458 0.76416255459808 35.453 > 28 89 Cl 0.52609778524771 0.31207569178050 0.09926267810966 35.453 > 29 90 Cl 0.52609778524771 0.81207569178050 0.09926267810966 35.453 > 29 91 Cl 0.47390221475229 0.18792430821950 0.90073732189035 35.453 > 30 92 Cl 0.47390221475229 0.68792430821950 0.90073732189035 35.453 > 30 93 Cl 0.23873259237871 0.06950804984098 0.40550028604409 35.453 > 31 94 Cl 0.23873259237871 0.56950804984098 0.40550028604409 35.453 > 31 95 Cl 0.76126740762129 0.43049195015902 0.59449971395591 35.453 > 32 96 Cl 0.76126740762129 0.93049195015902 0.59449971395591 35.453 > 32 97 Cl 0.62735297223086 0.04581557001186 0.75674209057025 35.453 > 33 98 Cl 0.62735297223086 0.54581557001186 0.75674209057025 35.453 > 33 99 Cl 0.36708058199174 0.17547123426542 0.23583744540192 35.453 > 34 100 Cl 0.36708058199174 0.67547123426542 0.23583744540192 35.453 > 34 101 Cl 0.23873259237871 0.43049195015902 0.90550028604409 35.453 > 35 102 Cl 0.23873259237871 0.93049195015902 0.90550028604409 35.453 > 35 103 Cl 0.48104310108569 0.43250223762386 0.91825293133043 35.453 > 36 104 Cl 0.48104310108569 0.93250223762386 0.91825293133043 35.453 > 36 105 Cl 0.98104310108570 0.31749776237614 0.41825293133043 35.453 > 17 106 Cl 0.98104310108570 0.81749776237614 0.41825293133043 35.453 > 17 107 Cl 0.01895689891430 0.18250223762386 0.58174706866957 35.453 > 18 108 Cl 0.01895689891430 0.68250223762386 0.58174706866957 35.453 > 18 109 Cl 0.13291941800826 0.42547123426542 0.26416255459808 35.453 > 19 110 Cl 0.13291941800826 0.92547123426542 0.26416255459808 35.453 > 19 111 Cl 0.02609778524771 0.43792430821950 0.59926267810965 35.453 > 20 112 Cl 0.02609778524771 0.93792430821950 0.59926267810965 35.453 > 20 113 Cl 0.97390221475229 0.06207569178050 0.40073732189034 35.453 > 21 114 Cl 0.97390221475229 0.56207569178050 0.40073732189034 35.453 > 21 115 Cl 0.86708058199174 0.07452876573458 0.73583744540192 35.453 > 22 116 Cl 0.86708058199174 0.57452876573458 0.73583744540192 35.453 > 22 117 Cl 0.87264702776914 0.29581557001186 0.74325790942975 35.453 > 23 118 Cl 0.87264702776914 0.79581557001186 0.74325790942975 35.453 > 23 119 Cl 0.26126740762128 0.31950804984098 0.09449971395591 35.453 > 24 120 Cl 0.26126740762128 0.81950804984098 0.09449971395591 35.453 > 24 121 Cl 0.01895689891430 0.31749776237614 0.08174706866957 35.453 > 25 122 Cl 0.01895689891430 0.81749776237614 0.08174706866957 35.453 > 25 123 Cl 0.12735297223087 0.20418442998814 0.25674209057025 35.453 > 26 124 Cl 0.12735297223087 0.70418442998814 0.25674209057025 35.453 > 26 125 Cl 0.87264702776914 0.20418442998814 0.24325790942975 35.453 > 27 126 Cl 0.87264702776914 0.70418442998814 0.24325790942975 35.453 > 27 127 Cl 0.13291941800826 0.07452876573458 0.76416255459808 35.453 > 28 128 Cl 0.13291941800826 0.57452876573458 0.76416255459808 35.453 > 28 129 Cl 0.02609778524771 0.06207569178050 0.09926267810966 35.453 > 29 130 Cl 0.02609778524771 0.56207569178050 0.09926267810966 35.453 > 29 131 Cl 0.97390221475229 0.43792430821950 0.90073732189035 35.453 > 30 132 Cl 0.97390221475229 0.93792430821950 0.90073732189035 35.453 > 30 133 Cl 0.73873259237871 0.31950804984098 0.40550028604409 35.453 > 31 134 Cl 0.73873259237871 0.81950804984098 0.40550028604409 35.453 > 31 135 Cl 0.26126740762128 0.18049195015902 0.59449971395591 35.453 > 32 136 Cl 0.26126740762128 0.68049195015902 0.59449971395591 35.453 > 32 137 Cl 0.12735297223087 0.29581557001186 0.75674209057025 35.453 > 33 138 Cl 0.12735297223087 0.79581557001186 0.75674209057025 35.453 > 33 139 Cl 0.86708058199174 0.42547123426542 0.23583744540192 35.453 > 34 140 Cl 0.86708058199174 0.92547123426542 0.23583744540192 35.453 > 34 141 Cl 0.73873259237871 0.18049195015902 0.90550028604409 35.453 > 35 142 Cl 0.73873259237871 0.68049195015902 0.90550028604409 35.453 > 35 143 Cl 0.98104310108570 0.18250223762386 0.91825293133043 35.453 > 36 144 Cl 0.98104310108570 0.68250223762386 0.91825293133043 35.453 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4811855 0.0000000 -0.2197775 0.0000000 4.7847984 0.0000000 -0.2197830 0.0000000 4.8395345 -------------------------- Born effective charges -------------------------- 1 Pr 2.8607821 0.0477026 -0.5396594 -0.0329241 2.9536849 0.1588886 -0.9386045 -0.0010813 4.4102708 2 Pr 3.5795922 -0.7113815 -0.5674837 -0.6450050 3.8668458 0.4207992 -0.1161073 0.1481449 2.6934956 3 Pr 2.8607821 0.0477026 -0.5396594 -0.0329241 2.9536849 0.1588886 -0.9386045 -0.0010813 4.4102708 4 Pr 3.5795922 0.7113815 -0.5674837 0.6450050 3.8668458 -0.4207992 -0.1161073 -0.1481449 2.6934956 5 Pr 2.9015707 -0.1966869 0.3662399 -0.1947004 3.2798953 0.4086746 0.3401429 0.5959317 2.9970633 6 Pr 2.8607821 -0.0477026 -0.5396594 0.0329241 2.9536849 -0.1588886 -0.9386045 0.0010813 4.4102708 7 Pr 2.9015707 0.1966869 0.3662399 0.1947004 3.2798953 -0.4086746 0.3401429 -0.5959317 2.9970633 8 Pr 3.5795922 -0.7113815 -0.5674837 -0.6450050 3.8668458 0.4207992 -0.1161073 0.1481449 2.6934956 9 Pr 2.9015707 -0.1966869 0.3662399 -0.1947004 3.2798953 0.4086746 0.3401429 0.5959317 2.9970633 10 Pr 3.5795922 0.7113815 -0.5674837 0.6450050 3.8668458 -0.4207992 -0.1161073 -0.1481449 2.6934956 11 Pr 2.8607821 -0.0477026 -0.5396594 0.0329241 2.9536849 -0.1588886 -0.9386045 0.0010813 4.4102708 12 Pr 2.9015707 0.1966869 0.3662399 0.1947004 3.2798953 -0.4086746 0.3401429 -0.5959317 2.9970633 13 C -2.9223133 -0.6331059 0.2414105 -0.5892022 -3.4549798 -0.4082132 0.3389463 -0.4571746 -3.7847607 14 C -2.9223133 0.6331059 0.2414105 0.5892022 -3.4549798 0.4082132 0.3389463 0.4571746 -3.7847607 15 C -2.9223133 0.6331059 0.2414105 0.5892022 -3.4549798 0.4082132 0.3389463 0.4571746 -3.7847607 16 C -2.9223133 -0.6331059 0.2414105 -0.5892022 -3.4549798 -0.4082132 0.3389463 -0.4571746 -3.7847607 17 Cl -1.8309613 -0.0330674 0.4549496 -0.2031553 -1.0257948 0.2265698 0.1521725 -0.1051486 -0.7436675 18 Cl -1.8309613 -0.0330674 0.4549496 -0.2031553 -1.0257948 0.2265698 0.1521725 -0.1051486 -0.7436675 19 Cl -0.8161648 -0.0235845 0.0556866 0.0809556 -1.4683796 0.3872018 0.2573051 0.6770086 -1.4350281 20 Cl -2.0508696 -0.0047435 -0.1699695 0.0213244 -1.1441303 -0.0546808 -0.0469948 0.0300493 -1.0852898 21 Cl -2.0508696 -0.0047435 -0.1699695 0.0213244 -1.1441303 -0.0546808 -0.0469948 0.0300493 -1.0852898 22 Cl -0.8161648 -0.0235845 0.0556866 0.0809556 -1.4683796 0.3872018 0.2573051 0.6770086 -1.4350281 23 Cl -0.8904908 0.0125438 0.1447871 0.0076479 -1.2952114 -0.3739754 0.2163876 -0.6429134 -1.4888332 24 Cl -0.8311452 -0.1386070 0.0140391 -0.2435000 -1.7119302 -0.2642609 -0.2032479 -0.1229249 -1.5632505 25 Cl -1.8309613 0.0330674 0.4549496 0.2031553 -1.0257948 -0.2265698 0.1521725 0.1051486 -0.7436675 26 Cl -0.8904908 0.0125438 0.1447871 0.0076479 -1.2952114 -0.3739754 0.2163876 -0.6429134 -1.4888332 27 Cl -0.8904908 -0.0125438 0.1447871 -0.0076479 -1.2952114 0.3739754 0.2163876 0.6429134 -1.4888332 28 Cl -0.8161648 0.0235845 0.0556866 -0.0809556 -1.4683796 -0.3872018 0.2573051 -0.6770086 -1.4350281 29 Cl -2.0508696 0.0047435 -0.1699695 -0.0213244 -1.1441303 0.0546808 -0.0469948 -0.0300493 -1.0852898 30 Cl -2.0508696 0.0047435 -0.1699695 -0.0213244 -1.1441303 0.0546808 -0.0469948 -0.0300493 -1.0852898 31 Cl -0.8311452 0.1386070 0.0140391 0.2435000 -1.7119302 0.2642609 -0.2032479 0.1229249 -1.5632505 32 Cl -0.8311452 0.1386070 0.0140391 0.2435000 -1.7119302 0.2642609 -0.2032479 0.1229249 -1.5632505 33 Cl -0.8904908 -0.0125438 0.1447871 -0.0076479 -1.2952114 0.3739754 0.2163876 0.6429134 -1.4888332 34 Cl -0.8161648 0.0235845 0.0556866 -0.0809556 -1.4683796 -0.3872018 0.2573051 -0.6770086 -1.4350281 35 Cl -0.8311452 -0.1386070 0.0140391 -0.2435000 -1.7119302 -0.2642609 -0.2032479 -0.1229249 -1.5632505 36 Cl -1.8309613 0.0330674 0.4549496 0.2031553 -1.0257948 -0.2265698 0.1521725 0.1051486 -0.7436675 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 28476/28476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 280), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 13), data: (500, 31) @ (31, 13) |-- (250, 237), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 280), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 13), data: (500, 31) @ (31, 13) |-- (250, 237), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 2.026 Solver_block: 200 / 1120 - Time: 1.852 Solver_block: 300 / 1120 - Time: 1.855 Solver_block: 400 / 1120 - Time: 1.859 Solver_block: 500 / 1120 - Time: 1.847 Solver_block: 600 / 1120 - Time: 1.856 Solver_block: 700 / 1120 - Time: 1.854 Solver_block: 800 / 1120 - Time: 1.856 Solver_block: 900 / 1120 - Time: 1.854 Solver_block: 1000 / 1120 - Time: 1.855 Solver_block: 1100 / 1120 - Time: 1.815 Solver_block: 1120 / 1120 - Time: 0.577 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.622 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 28476/28476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 34 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 280), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 13), data: (500, 31) @ (31, 13) |-- (250, 237), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 34), data: (1296, 52) @ (52, 34) |-- (296, 280), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 13), data: (500, 31) @ (31, 13) |-- (250, 237), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:32:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:32:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.922718280050625 -4.305210439999999 0.000000000000000 b 6.922718280050625 4.305210439999999 0.000000000000000 c -2.007395620575172 0.000000000000000 15.547826593100575 Atomic positions (fractional): 1 Pr 0.34221194154327 0.09059442740007 0.70396951002672 140.908 2 Pr 0.46256897643038 0.28348724402465 0.06218703512952 140.908 3 Pr 0.65778805845673 0.90940557259993 0.29603048997328 140.908 4 Pr 0.71651275597535 0.53743102356962 0.43781296487048 140.908 5 Pr 0.28642573421368 0.99621255590877 0.45350805164289 140.908 6 Pr 0.90940557259993 0.65778805845673 0.79603048997328 140.908 7 Pr 0.00378744409123 0.71357426578632 0.04649194835711 140.908 8 Pr 0.53743102356962 0.71651275597535 0.93781296487048 140.908 9 Pr 0.71357426578632 0.00378744409123 0.54649194835711 140.908 10 Pr 0.28348724402465 0.46256897643038 0.56218703512952 140.908 11 Pr 0.09059442740007 0.34221194154327 0.20396951002672 140.908 12 Pr 0.99621255590877 0.28642573421368 0.95350805164289 140.908 13 C 0.61056442220513 0.84844770490099 0.42963086041355 12.011 14 C 0.15155229509901 0.38943557779487 0.07036913958645 12.011 15 C 0.84844770490099 0.61056442220513 0.92963086041355 12.011 16 C 0.38943557779487 0.15155229509901 0.57036913958645 12.011 17 Cl 0.34604757633341 0.61603862583798 0.41825293133043 35.453 18 Cl 0.65395242366659 0.38396137416202 0.58174706866957 35.453 19 Cl 0.28197694947743 0.98386188653910 0.26416255459808 35.453 20 Cl 0.15024916880870 0.90194640168671 0.59926267810965 35.453 21 Cl 0.84975083119130 0.09805359831329 0.40073732189034 35.453 22 Cl 0.71802305052257 0.01613811346090 0.73583744540192 35.453 23 Cl 0.28101588774541 0.46427816779286 0.74325790942975 35.453 24 Cl 0.62225130793932 0.90028350730325 0.09449971395591 35.453 25 Cl 0.38396137416202 0.65395242366659 0.08174706866957 35.453 26 Cl 0.71898411225459 0.53572183220714 0.25674209057025 35.453 27 Cl 0.46427816779286 0.28101588774541 0.24325790942975 35.453 28 Cl 0.98386188653910 0.28197694947742 0.76416255459808 35.453 29 Cl 0.90194640168671 0.15024916880870 0.09926267810966 35.453 30 Cl 0.09805359831329 0.84975083119130 0.90073732189035 35.453 31 Cl 0.09971649269675 0.37774869206068 0.40550028604409 35.453 32 Cl 0.90028350730325 0.62225130793932 0.59449971395591 35.453 33 Cl 0.53572183220714 0.71898411225459 0.75674209057025 35.453 34 Cl 0.01613811346090 0.71802305052257 0.23583744540192 35.453 35 Cl 0.37774869206068 0.09971649269675 0.90550028604409 35.453 36 Cl 0.61603862583798 0.34604757633341 0.91825293133043 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.845436560101250 0.000000000000000 0.000000000000000 b 0.000000000000000 17.220841759999995 0.000000000000000 c -2.007395620575172 0.000000000000000 15.547826593100575 Atomic positions (fractional): 1 Pr 0.21640318447167 0.43709562146420 0.70396951002672 140.908 > 1 2 Pr 0.21640318447167 0.93709562146420 0.70396951002672 140.908 > 1 3 Pr 0.37302811022751 0.45522956689857 0.06218703512952 140.908 > 3 4 Pr 0.37302811022751 0.95522956689857 0.06218703512952 140.908 > 3 5 Pr 0.78359681552833 0.06290437853580 0.29603048997328 140.908 > 5 6 Pr 0.78359681552833 0.56290437853580 0.29603048997328 140.908 > 5 7 Pr 0.62697188977249 0.45522956689857 0.43781296487048 140.908 > 7 8 Pr 0.62697188977249 0.95522956689857 0.43781296487048 140.908 > 7 9 Pr 0.64131914506123 0.17744670542377 0.45350805164289 140.908 > 9 10 Pr 0.64131914506123 0.67744670542377 0.45350805164289 140.908 > 9 11 Pr 0.78359681552833 0.43709562146420 0.79603048997328 140.908 > 11 12 Pr 0.78359681552833 0.93709562146420 0.79603048997328 140.908 > 11 13 Pr 0.35868085493877 0.17744670542377 0.04649194835711 140.908 > 13 14 Pr 0.35868085493877 0.67744670542377 0.04649194835711 140.908 > 13 15 Pr 0.62697188977249 0.04477043310143 0.93781296487048 140.908 > 15 16 Pr 0.62697188977249 0.54477043310143 0.93781296487048 140.908 > 15 17 Pr 0.35868085493877 0.32255329457623 0.54649194835711 140.908 > 17 18 Pr 0.35868085493877 0.82255329457623 0.54649194835711 140.908 > 17 19 Pr 0.37302811022751 0.04477043310143 0.56218703512952 140.908 > 19 20 Pr 0.37302811022751 0.54477043310143 0.56218703512952 140.908 > 19 21 Pr 0.21640318447167 0.06290437853580 0.20396951002672 140.908 > 21 22 Pr 0.21640318447167 0.56290437853580 0.20396951002672 140.908 > 21 23 Pr 0.64131914506123 0.32255329457623 0.95350805164289 140.908 > 23 24 Pr 0.64131914506123 0.82255329457623 0.95350805164289 140.908 > 23 25 Pr 0.71640318447167 0.18709562146420 0.70396951002672 140.908 > 1 26 Pr 0.71640318447167 0.68709562146420 0.70396951002672 140.908 > 1 27 Pr 0.87302811022751 0.20522956689857 0.06218703512952 140.908 > 3 28 Pr 0.87302811022751 0.70522956689857 0.06218703512952 140.908 > 3 29 Pr 0.28359681552833 0.31290437853580 0.29603048997328 140.908 > 5 30 Pr 0.28359681552833 0.81290437853580 0.29603048997328 140.908 > 5 31 Pr 0.12697188977249 0.20522956689857 0.43781296487048 140.908 > 7 32 Pr 0.12697188977249 0.70522956689857 0.43781296487048 140.908 > 7 33 Pr 0.14131914506123 0.42744670542377 0.45350805164289 140.908 > 9 34 Pr 0.14131914506123 0.92744670542377 0.45350805164289 140.908 > 9 35 Pr 0.28359681552833 0.18709562146420 0.79603048997328 140.908 > 11 36 Pr 0.28359681552833 0.68709562146420 0.79603048997328 140.908 > 11 37 Pr 0.85868085493877 0.42744670542377 0.04649194835711 140.908 > 13 38 Pr 0.85868085493877 0.92744670542377 0.04649194835711 140.908 > 13 39 Pr 0.12697188977249 0.29477043310143 0.93781296487048 140.908 > 15 40 Pr 0.12697188977249 0.79477043310143 0.93781296487048 140.908 > 15 41 Pr 0.85868085493877 0.07255329457623 0.54649194835711 140.908 > 17 42 Pr 0.85868085493877 0.57255329457623 0.54649194835711 140.908 > 17 43 Pr 0.87302811022751 0.29477043310143 0.56218703512952 140.908 > 19 44 Pr 0.87302811022751 0.79477043310143 0.56218703512952 140.908 > 19 45 Pr 0.71640318447167 0.31290437853580 0.20396951002672 140.908 > 21 46 Pr 0.71640318447167 0.81290437853580 0.20396951002672 140.908 > 21 47 Pr 0.14131914506123 0.07255329457623 0.95350805164289 140.908 > 23 48 Pr 0.14131914506123 0.57255329457623 0.95350805164289 140.908 > 23 49 C 0.72950606355306 0.05947082067397 0.42963086041355 12.011 > 49 50 C 0.72950606355306 0.55947082067397 0.42963086041355 12.011 > 49 51 C 0.27049393644694 0.05947082067397 0.07036913958645 12.011 > 51 52 C 0.27049393644694 0.55947082067397 0.07036913958645 12.011 > 51 53 C 0.72950606355306 0.44052917932603 0.92963086041355 12.011 > 53 54 C 0.72950606355306 0.94052917932603 0.92963086041355 12.011 > 53 55 C 0.27049393644694 0.44052917932603 0.57036913958645 12.011 > 55 56 C 0.27049393644694 0.94052917932603 0.57036913958645 12.011 > 55 57 C 0.22950606355306 0.30947082067397 0.42963086041355 12.011 > 49 58 C 0.22950606355306 0.80947082067397 0.42963086041355 12.011 > 49 59 C 0.77049393644694 0.30947082067397 0.07036913958645 12.011 > 51 60 C 0.77049393644694 0.80947082067397 0.07036913958645 12.011 > 51 61 C 0.22950606355306 0.19052917932603 0.92963086041355 12.011 > 53 62 C 0.22950606355306 0.69052917932603 0.92963086041355 12.011 > 53 63 C 0.77049393644694 0.19052917932603 0.57036913958645 12.011 > 55 64 C 0.77049393644694 0.69052917932603 0.57036913958645 12.011 > 55 65 Cl 0.48104310108569 0.06749776237614 0.41825293133043 35.453 > 65 66 Cl 0.48104310108569 0.56749776237614 0.41825293133043 35.453 > 65 67 Cl 0.51895689891430 0.43250223762386 0.58174706866957 35.453 > 67 68 Cl 0.51895689891430 0.93250223762386 0.58174706866957 35.453 > 67 69 Cl 0.63291941800826 0.17547123426542 0.26416255459808 35.453 > 69 70 Cl 0.63291941800826 0.67547123426542 0.26416255459808 35.453 > 69 71 Cl 0.52609778524771 0.18792430821950 0.59926267810965 35.453 > 71 72 Cl 0.52609778524771 0.68792430821950 0.59926267810965 35.453 > 71 73 Cl 0.47390221475229 0.31207569178050 0.40073732189034 35.453 > 73 74 Cl 0.47390221475229 0.81207569178050 0.40073732189034 35.453 > 73 75 Cl 0.36708058199174 0.32452876573458 0.73583744540192 35.453 > 75 76 Cl 0.36708058199174 0.82452876573458 0.73583744540192 35.453 > 75 77 Cl 0.37264702776913 0.04581557001186 0.74325790942975 35.453 > 77 78 Cl 0.37264702776913 0.54581557001186 0.74325790942975 35.453 > 77 79 Cl 0.76126740762129 0.06950804984098 0.09449971395591 35.453 > 79 80 Cl 0.76126740762129 0.56950804984098 0.09449971395591 35.453 > 79 81 Cl 0.51895689891430 0.06749776237614 0.08174706866957 35.453 > 81 82 Cl 0.51895689891430 0.56749776237614 0.08174706866957 35.453 > 81 83 Cl 0.62735297223086 0.45418442998814 0.25674209057025 35.453 > 83 84 Cl 0.62735297223086 0.95418442998814 0.25674209057025 35.453 > 83 85 Cl 0.37264702776913 0.45418442998814 0.24325790942975 35.453 > 85 86 Cl 0.37264702776913 0.95418442998814 0.24325790942975 35.453 > 85 87 Cl 0.63291941800826 0.32452876573458 0.76416255459808 35.453 > 87 88 Cl 0.63291941800826 0.82452876573458 0.76416255459808 35.453 > 87 89 Cl 0.52609778524771 0.31207569178050 0.09926267810966 35.453 > 89 90 Cl 0.52609778524771 0.81207569178050 0.09926267810966 35.453 > 89 91 Cl 0.47390221475229 0.18792430821950 0.90073732189035 35.453 > 91 92 Cl 0.47390221475229 0.68792430821950 0.90073732189035 35.453 > 91 93 Cl 0.23873259237871 0.06950804984098 0.40550028604409 35.453 > 93 94 Cl 0.23873259237871 0.56950804984098 0.40550028604409 35.453 > 93 95 Cl 0.76126740762129 0.43049195015902 0.59449971395591 35.453 > 95 96 Cl 0.76126740762129 0.93049195015902 0.59449971395591 35.453 > 95 97 Cl 0.62735297223086 0.04581557001186 0.75674209057025 35.453 > 97 98 Cl 0.62735297223086 0.54581557001186 0.75674209057025 35.453 > 97 99 Cl 0.36708058199174 0.17547123426542 0.23583744540192 35.453 > 99 100 Cl 0.36708058199174 0.67547123426542 0.23583744540192 35.453 > 99 101 Cl 0.23873259237871 0.43049195015902 0.90550028604409 35.453 > 101 102 Cl 0.23873259237871 0.93049195015902 0.90550028604409 35.453 > 101 103 Cl 0.48104310108569 0.43250223762386 0.91825293133043 35.453 > 103 104 Cl 0.48104310108569 0.93250223762386 0.91825293133043 35.453 > 103 105 Cl 0.98104310108570 0.31749776237614 0.41825293133043 35.453 > 65 106 Cl 0.98104310108570 0.81749776237614 0.41825293133043 35.453 > 65 107 Cl 0.01895689891430 0.18250223762386 0.58174706866957 35.453 > 67 108 Cl 0.01895689891430 0.68250223762386 0.58174706866957 35.453 > 67 109 Cl 0.13291941800826 0.42547123426542 0.26416255459808 35.453 > 69 110 Cl 0.13291941800826 0.92547123426542 0.26416255459808 35.453 > 69 111 Cl 0.02609778524771 0.43792430821950 0.59926267810965 35.453 > 71 112 Cl 0.02609778524771 0.93792430821950 0.59926267810965 35.453 > 71 113 Cl 0.97390221475229 0.06207569178050 0.40073732189034 35.453 > 73 114 Cl 0.97390221475229 0.56207569178050 0.40073732189034 35.453 > 73 115 Cl 0.86708058199174 0.07452876573458 0.73583744540192 35.453 > 75 116 Cl 0.86708058199174 0.57452876573458 0.73583744540192 35.453 > 75 117 Cl 0.87264702776914 0.29581557001186 0.74325790942975 35.453 > 77 118 Cl 0.87264702776914 0.79581557001186 0.74325790942975 35.453 > 77 119 Cl 0.26126740762128 0.31950804984098 0.09449971395591 35.453 > 79 120 Cl 0.26126740762128 0.81950804984098 0.09449971395591 35.453 > 79 121 Cl 0.01895689891430 0.31749776237614 0.08174706866957 35.453 > 81 122 Cl 0.01895689891430 0.81749776237614 0.08174706866957 35.453 > 81 123 Cl 0.12735297223087 0.20418442998814 0.25674209057025 35.453 > 83 124 Cl 0.12735297223087 0.70418442998814 0.25674209057025 35.453 > 83 125 Cl 0.87264702776914 0.20418442998814 0.24325790942975 35.453 > 85 126 Cl 0.87264702776914 0.70418442998814 0.24325790942975 35.453 > 85 127 Cl 0.13291941800826 0.07452876573458 0.76416255459808 35.453 > 87 128 Cl 0.13291941800826 0.57452876573458 0.76416255459808 35.453 > 87 129 Cl 0.02609778524771 0.06207569178050 0.09926267810966 35.453 > 89 130 Cl 0.02609778524771 0.56207569178050 0.09926267810966 35.453 > 89 131 Cl 0.97390221475229 0.43792430821950 0.90073732189035 35.453 > 91 132 Cl 0.97390221475229 0.93792430821950 0.90073732189035 35.453 > 91 133 Cl 0.73873259237871 0.31950804984098 0.40550028604409 35.453 > 93 134 Cl 0.73873259237871 0.81950804984098 0.40550028604409 35.453 > 93 135 Cl 0.26126740762128 0.18049195015902 0.59449971395591 35.453 > 95 136 Cl 0.26126740762128 0.68049195015902 0.59449971395591 35.453 > 95 137 Cl 0.12735297223087 0.29581557001186 0.75674209057025 35.453 > 97 138 Cl 0.12735297223087 0.79581557001186 0.75674209057025 35.453 > 97 139 Cl 0.86708058199174 0.42547123426542 0.23583744540192 35.453 > 99 140 Cl 0.86708058199174 0.92547123426542 0.23583744540192 35.453 > 99 141 Cl 0.73873259237871 0.18049195015902 0.90550028604409 35.453 > 101 142 Cl 0.73873259237871 0.68049195015902 0.90550028604409 35.453 > 101 143 Cl 0.98104310108570 0.18250223762386 0.91825293133043 35.453 > 103 144 Cl 0.98104310108570 0.68250223762386 0.91825293133043 35.453 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4811855 0.0000000 -0.2197775 0.0000000 4.7847984 0.0000000 -0.2197830 0.0000000 4.8395345 -------------------------- Born effective charges -------------------------- 1 Pr 2.8607821 0.0477026 -0.5396594 -0.0329241 2.9536849 0.1588886 -0.9386045 -0.0010813 4.4102708 2 Pr 3.5795922 -0.7113815 -0.5674837 -0.6450050 3.8668458 0.4207992 -0.1161073 0.1481449 2.6934956 3 Pr 2.8607821 0.0477026 -0.5396594 -0.0329241 2.9536849 0.1588886 -0.9386045 -0.0010813 4.4102708 4 Pr 3.5795922 0.7113815 -0.5674837 0.6450050 3.8668458 -0.4207992 -0.1161073 -0.1481449 2.6934956 5 Pr 2.9015707 -0.1966869 0.3662399 -0.1947004 3.2798953 0.4086746 0.3401429 0.5959317 2.9970633 6 Pr 2.8607821 -0.0477026 -0.5396594 0.0329241 2.9536849 -0.1588886 -0.9386045 0.0010813 4.4102708 7 Pr 2.9015707 0.1966869 0.3662399 0.1947004 3.2798953 -0.4086746 0.3401429 -0.5959317 2.9970633 8 Pr 3.5795922 -0.7113815 -0.5674837 -0.6450050 3.8668458 0.4207992 -0.1161073 0.1481449 2.6934956 9 Pr 2.9015707 -0.1966869 0.3662399 -0.1947004 3.2798953 0.4086746 0.3401429 0.5959317 2.9970633 10 Pr 3.5795922 0.7113815 -0.5674837 0.6450050 3.8668458 -0.4207992 -0.1161073 -0.1481449 2.6934956 11 Pr 2.8607821 -0.0477026 -0.5396594 0.0329241 2.9536849 -0.1588886 -0.9386045 0.0010813 4.4102708 12 Pr 2.9015707 0.1966869 0.3662399 0.1947004 3.2798953 -0.4086746 0.3401429 -0.5959317 2.9970633 13 C -2.9223133 -0.6331059 0.2414105 -0.5892022 -3.4549798 -0.4082132 0.3389463 -0.4571746 -3.7847607 14 C -2.9223133 0.6331059 0.2414105 0.5892022 -3.4549798 0.4082132 0.3389463 0.4571746 -3.7847607 15 C -2.9223133 0.6331059 0.2414105 0.5892022 -3.4549798 0.4082132 0.3389463 0.4571746 -3.7847607 16 C -2.9223133 -0.6331059 0.2414105 -0.5892022 -3.4549798 -0.4082132 0.3389463 -0.4571746 -3.7847607 17 Cl -1.8309613 -0.0330674 0.4549496 -0.2031553 -1.0257948 0.2265698 0.1521725 -0.1051486 -0.7436675 18 Cl -1.8309613 -0.0330674 0.4549496 -0.2031553 -1.0257948 0.2265698 0.1521725 -0.1051486 -0.7436675 19 Cl -0.8161648 -0.0235845 0.0556866 0.0809556 -1.4683796 0.3872018 0.2573051 0.6770086 -1.4350281 20 Cl -2.0508696 -0.0047435 -0.1699695 0.0213244 -1.1441303 -0.0546808 -0.0469948 0.0300493 -1.0852898 21 Cl -2.0508696 -0.0047435 -0.1699695 0.0213244 -1.1441303 -0.0546808 -0.0469948 0.0300493 -1.0852898 22 Cl -0.8161648 -0.0235845 0.0556866 0.0809556 -1.4683796 0.3872018 0.2573051 0.6770086 -1.4350281 23 Cl -0.8904908 0.0125438 0.1447871 0.0076479 -1.2952114 -0.3739754 0.2163876 -0.6429134 -1.4888332 24 Cl -0.8311452 -0.1386070 0.0140391 -0.2435000 -1.7119302 -0.2642609 -0.2032479 -0.1229249 -1.5632505 25 Cl -1.8309613 0.0330674 0.4549496 0.2031553 -1.0257948 -0.2265698 0.1521725 0.1051486 -0.7436675 26 Cl -0.8904908 0.0125438 0.1447871 0.0076479 -1.2952114 -0.3739754 0.2163876 -0.6429134 -1.4888332 27 Cl -0.8904908 -0.0125438 0.1447871 -0.0076479 -1.2952114 0.3739754 0.2163876 0.6429134 -1.4888332 28 Cl -0.8161648 0.0235845 0.0556866 -0.0809556 -1.4683796 -0.3872018 0.2573051 -0.6770086 -1.4350281 29 Cl -2.0508696 0.0047435 -0.1699695 -0.0213244 -1.1441303 0.0546808 -0.0469948 -0.0300493 -1.0852898 30 Cl -2.0508696 0.0047435 -0.1699695 -0.0213244 -1.1441303 0.0546808 -0.0469948 -0.0300493 -1.0852898 31 Cl -0.8311452 0.1386070 0.0140391 0.2435000 -1.7119302 0.2642609 -0.2032479 0.1229249 -1.5632505 32 Cl -0.8311452 0.1386070 0.0140391 0.2435000 -1.7119302 0.2642609 -0.2032479 0.1229249 -1.5632505 33 Cl -0.8904908 -0.0125438 0.1447871 -0.0076479 -1.2952114 0.3739754 0.2163876 0.6429134 -1.4888332 34 Cl -0.8161648 0.0235845 0.0556866 -0.0809556 -1.4683796 -0.3872018 0.2573051 -0.6770086 -1.4350281 35 Cl -0.8311452 -0.1386070 0.0140391 -0.2435000 -1.7119302 -0.2642609 -0.2032479 -0.1229249 -1.5632505 36 Cl -1.8309613 0.0330674 0.4549496 0.2031553 -1.0257948 -0.2265698 0.1521725 0.1051486 -0.7436675 ---------------------------------------------------------------------------- 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] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] 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] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0013 0.0000 0.0099] [ 0.0013 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:33:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:33:16]------------------------- 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 2 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.922718280050625 -4.305210439999999 0.000000000000000 b 6.922718280050625 4.305210439999999 0.000000000000000 c -2.007395620575172 0.000000000000000 15.547826593100575 Atomic positions (fractional): 1 Pr 0.34221194154327 0.09059442740007 0.70396951002672 140.908 2 Pr 0.46256897643038 0.28348724402465 0.06218703512952 140.908 3 Pr 0.65778805845673 0.90940557259993 0.29603048997328 140.908 4 Pr 0.71651275597535 0.53743102356962 0.43781296487048 140.908 5 Pr 0.28642573421368 0.99621255590877 0.45350805164289 140.908 6 Pr 0.90940557259993 0.65778805845673 0.79603048997328 140.908 7 Pr 0.00378744409123 0.71357426578632 0.04649194835711 140.908 8 Pr 0.53743102356962 0.71651275597535 0.93781296487048 140.908 9 Pr 0.71357426578632 0.00378744409123 0.54649194835711 140.908 10 Pr 0.28348724402465 0.46256897643038 0.56218703512952 140.908 11 Pr 0.09059442740007 0.34221194154327 0.20396951002672 140.908 12 Pr 0.99621255590877 0.28642573421368 0.95350805164289 140.908 13 C 0.61056442220513 0.84844770490099 0.42963086041355 12.011 14 C 0.15155229509901 0.38943557779487 0.07036913958645 12.011 15 C 0.84844770490099 0.61056442220513 0.92963086041355 12.011 16 C 0.38943557779487 0.15155229509901 0.57036913958645 12.011 17 Cl 0.34604757633341 0.61603862583798 0.41825293133043 35.453 18 Cl 0.65395242366659 0.38396137416202 0.58174706866957 35.453 19 Cl 0.28197694947743 0.98386188653910 0.26416255459808 35.453 20 Cl 0.15024916880870 0.90194640168671 0.59926267810965 35.453 21 Cl 0.84975083119130 0.09805359831329 0.40073732189034 35.453 22 Cl 0.71802305052257 0.01613811346090 0.73583744540192 35.453 23 Cl 0.28101588774541 0.46427816779286 0.74325790942975 35.453 24 Cl 0.62225130793932 0.90028350730325 0.09449971395591 35.453 25 Cl 0.38396137416202 0.65395242366659 0.08174706866957 35.453 26 Cl 0.71898411225459 0.53572183220714 0.25674209057025 35.453 27 Cl 0.46427816779286 0.28101588774541 0.24325790942975 35.453 28 Cl 0.98386188653910 0.28197694947742 0.76416255459808 35.453 29 Cl 0.90194640168671 0.15024916880870 0.09926267810966 35.453 30 Cl 0.09805359831329 0.84975083119130 0.90073732189035 35.453 31 Cl 0.09971649269675 0.37774869206068 0.40550028604409 35.453 32 Cl 0.90028350730325 0.62225130793932 0.59449971395591 35.453 33 Cl 0.53572183220714 0.71898411225459 0.75674209057025 35.453 34 Cl 0.01613811346090 0.71802305052257 0.23583744540192 35.453 35 Cl 0.37774869206068 0.09971649269675 0.90550028604409 35.453 36 Cl 0.61603862583798 0.34604757633341 0.91825293133043 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.845436560101250 0.000000000000000 0.000000000000000 b 0.000000000000000 17.220841759999995 0.000000000000000 c -2.007395620575172 0.000000000000000 15.547826593100575 Atomic positions (fractional): 1 Pr 0.21640318447167 0.43709562146420 0.70396951002672 140.908 > 1 2 Pr 0.21640318447167 0.93709562146420 0.70396951002672 140.908 > 1 3 Pr 0.37302811022751 0.45522956689857 0.06218703512952 140.908 > 3 4 Pr 0.37302811022751 0.95522956689857 0.06218703512952 140.908 > 3 5 Pr 0.78359681552833 0.06290437853580 0.29603048997328 140.908 > 5 6 Pr 0.78359681552833 0.56290437853580 0.29603048997328 140.908 > 5 7 Pr 0.62697188977249 0.45522956689857 0.43781296487048 140.908 > 7 8 Pr 0.62697188977249 0.95522956689857 0.43781296487048 140.908 > 7 9 Pr 0.64131914506123 0.17744670542377 0.45350805164289 140.908 > 9 10 Pr 0.64131914506123 0.67744670542377 0.45350805164289 140.908 > 9 11 Pr 0.78359681552833 0.43709562146420 0.79603048997328 140.908 > 11 12 Pr 0.78359681552833 0.93709562146420 0.79603048997328 140.908 > 11 13 Pr 0.35868085493877 0.17744670542377 0.04649194835711 140.908 > 13 14 Pr 0.35868085493877 0.67744670542377 0.04649194835711 140.908 > 13 15 Pr 0.62697188977249 0.04477043310143 0.93781296487048 140.908 > 15 16 Pr 0.62697188977249 0.54477043310143 0.93781296487048 140.908 > 15 17 Pr 0.35868085493877 0.32255329457623 0.54649194835711 140.908 > 17 18 Pr 0.35868085493877 0.82255329457623 0.54649194835711 140.908 > 17 19 Pr 0.37302811022751 0.04477043310143 0.56218703512952 140.908 > 19 20 Pr 0.37302811022751 0.54477043310143 0.56218703512952 140.908 > 19 21 Pr 0.21640318447167 0.06290437853580 0.20396951002672 140.908 > 21 22 Pr 0.21640318447167 0.56290437853580 0.20396951002672 140.908 > 21 23 Pr 0.64131914506123 0.32255329457623 0.95350805164289 140.908 > 23 24 Pr 0.64131914506123 0.82255329457623 0.95350805164289 140.908 > 23 25 Pr 0.71640318447167 0.18709562146420 0.70396951002672 140.908 > 1 26 Pr 0.71640318447167 0.68709562146420 0.70396951002672 140.908 > 1 27 Pr 0.87302811022751 0.20522956689857 0.06218703512952 140.908 > 3 28 Pr 0.87302811022751 0.70522956689857 0.06218703512952 140.908 > 3 29 Pr 0.28359681552833 0.31290437853580 0.29603048997328 140.908 > 5 30 Pr 0.28359681552833 0.81290437853580 0.29603048997328 140.908 > 5 31 Pr 0.12697188977249 0.20522956689857 0.43781296487048 140.908 > 7 32 Pr 0.12697188977249 0.70522956689857 0.43781296487048 140.908 > 7 33 Pr 0.14131914506123 0.42744670542377 0.45350805164289 140.908 > 9 34 Pr 0.14131914506123 0.92744670542377 0.45350805164289 140.908 > 9 35 Pr 0.28359681552833 0.18709562146420 0.79603048997328 140.908 > 11 36 Pr 0.28359681552833 0.68709562146420 0.79603048997328 140.908 > 11 37 Pr 0.85868085493877 0.42744670542377 0.04649194835711 140.908 > 13 38 Pr 0.85868085493877 0.92744670542377 0.04649194835711 140.908 > 13 39 Pr 0.12697188977249 0.29477043310143 0.93781296487048 140.908 > 15 40 Pr 0.12697188977249 0.79477043310143 0.93781296487048 140.908 > 15 41 Pr 0.85868085493877 0.07255329457623 0.54649194835711 140.908 > 17 42 Pr 0.85868085493877 0.57255329457623 0.54649194835711 140.908 > 17 43 Pr 0.87302811022751 0.29477043310143 0.56218703512952 140.908 > 19 44 Pr 0.87302811022751 0.79477043310143 0.56218703512952 140.908 > 19 45 Pr 0.71640318447167 0.31290437853580 0.20396951002672 140.908 > 21 46 Pr 0.71640318447167 0.81290437853580 0.20396951002672 140.908 > 21 47 Pr 0.14131914506123 0.07255329457623 0.95350805164289 140.908 > 23 48 Pr 0.14131914506123 0.57255329457623 0.95350805164289 140.908 > 23 49 C 0.72950606355306 0.05947082067397 0.42963086041355 12.011 > 49 50 C 0.72950606355306 0.55947082067397 0.42963086041355 12.011 > 49 51 C 0.27049393644694 0.05947082067397 0.07036913958645 12.011 > 51 52 C 0.27049393644694 0.55947082067397 0.07036913958645 12.011 > 51 53 C 0.72950606355306 0.44052917932603 0.92963086041355 12.011 > 53 54 C 0.72950606355306 0.94052917932603 0.92963086041355 12.011 > 53 55 C 0.27049393644694 0.44052917932603 0.57036913958645 12.011 > 55 56 C 0.27049393644694 0.94052917932603 0.57036913958645 12.011 > 55 57 C 0.22950606355306 0.30947082067397 0.42963086041355 12.011 > 49 58 C 0.22950606355306 0.80947082067397 0.42963086041355 12.011 > 49 59 C 0.77049393644694 0.30947082067397 0.07036913958645 12.011 > 51 60 C 0.77049393644694 0.80947082067397 0.07036913958645 12.011 > 51 61 C 0.22950606355306 0.19052917932603 0.92963086041355 12.011 > 53 62 C 0.22950606355306 0.69052917932603 0.92963086041355 12.011 > 53 63 C 0.77049393644694 0.19052917932603 0.57036913958645 12.011 > 55 64 C 0.77049393644694 0.69052917932603 0.57036913958645 12.011 > 55 65 Cl 0.48104310108569 0.06749776237614 0.41825293133043 35.453 > 65 66 Cl 0.48104310108569 0.56749776237614 0.41825293133043 35.453 > 65 67 Cl 0.51895689891430 0.43250223762386 0.58174706866957 35.453 > 67 68 Cl 0.51895689891430 0.93250223762386 0.58174706866957 35.453 > 67 69 Cl 0.63291941800826 0.17547123426542 0.26416255459808 35.453 > 69 70 Cl 0.63291941800826 0.67547123426542 0.26416255459808 35.453 > 69 71 Cl 0.52609778524771 0.18792430821950 0.59926267810965 35.453 > 71 72 Cl 0.52609778524771 0.68792430821950 0.59926267810965 35.453 > 71 73 Cl 0.47390221475229 0.31207569178050 0.40073732189034 35.453 > 73 74 Cl 0.47390221475229 0.81207569178050 0.40073732189034 35.453 > 73 75 Cl 0.36708058199174 0.32452876573458 0.73583744540192 35.453 > 75 76 Cl 0.36708058199174 0.82452876573458 0.73583744540192 35.453 > 75 77 Cl 0.37264702776913 0.04581557001186 0.74325790942975 35.453 > 77 78 Cl 0.37264702776913 0.54581557001186 0.74325790942975 35.453 > 77 79 Cl 0.76126740762129 0.06950804984098 0.09449971395591 35.453 > 79 80 Cl 0.76126740762129 0.56950804984098 0.09449971395591 35.453 > 79 81 Cl 0.51895689891430 0.06749776237614 0.08174706866957 35.453 > 81 82 Cl 0.51895689891430 0.56749776237614 0.08174706866957 35.453 > 81 83 Cl 0.62735297223086 0.45418442998814 0.25674209057025 35.453 > 83 84 Cl 0.62735297223086 0.95418442998814 0.25674209057025 35.453 > 83 85 Cl 0.37264702776913 0.45418442998814 0.24325790942975 35.453 > 85 86 Cl 0.37264702776913 0.95418442998814 0.24325790942975 35.453 > 85 87 Cl 0.63291941800826 0.32452876573458 0.76416255459808 35.453 > 87 88 Cl 0.63291941800826 0.82452876573458 0.76416255459808 35.453 > 87 89 Cl 0.52609778524771 0.31207569178050 0.09926267810966 35.453 > 89 90 Cl 0.52609778524771 0.81207569178050 0.09926267810966 35.453 > 89 91 Cl 0.47390221475229 0.18792430821950 0.90073732189035 35.453 > 91 92 Cl 0.47390221475229 0.68792430821950 0.90073732189035 35.453 > 91 93 Cl 0.23873259237871 0.06950804984098 0.40550028604409 35.453 > 93 94 Cl 0.23873259237871 0.56950804984098 0.40550028604409 35.453 > 93 95 Cl 0.76126740762129 0.43049195015902 0.59449971395591 35.453 > 95 96 Cl 0.76126740762129 0.93049195015902 0.59449971395591 35.453 > 95 97 Cl 0.62735297223086 0.04581557001186 0.75674209057025 35.453 > 97 98 Cl 0.62735297223086 0.54581557001186 0.75674209057025 35.453 > 97 99 Cl 0.36708058199174 0.17547123426542 0.23583744540192 35.453 > 99 100 Cl 0.36708058199174 0.67547123426542 0.23583744540192 35.453 > 99 101 Cl 0.23873259237871 0.43049195015902 0.90550028604409 35.453 > 101 102 Cl 0.23873259237871 0.93049195015902 0.90550028604409 35.453 > 101 103 Cl 0.48104310108569 0.43250223762386 0.91825293133043 35.453 > 103 104 Cl 0.48104310108569 0.93250223762386 0.91825293133043 35.453 > 103 105 Cl 0.98104310108570 0.31749776237614 0.41825293133043 35.453 > 65 106 Cl 0.98104310108570 0.81749776237614 0.41825293133043 35.453 > 65 107 Cl 0.01895689891430 0.18250223762386 0.58174706866957 35.453 > 67 108 Cl 0.01895689891430 0.68250223762386 0.58174706866957 35.453 > 67 109 Cl 0.13291941800826 0.42547123426542 0.26416255459808 35.453 > 69 110 Cl 0.13291941800826 0.92547123426542 0.26416255459808 35.453 > 69 111 Cl 0.02609778524771 0.43792430821950 0.59926267810965 35.453 > 71 112 Cl 0.02609778524771 0.93792430821950 0.59926267810965 35.453 > 71 113 Cl 0.97390221475229 0.06207569178050 0.40073732189034 35.453 > 73 114 Cl 0.97390221475229 0.56207569178050 0.40073732189034 35.453 > 73 115 Cl 0.86708058199174 0.07452876573458 0.73583744540192 35.453 > 75 116 Cl 0.86708058199174 0.57452876573458 0.73583744540192 35.453 > 75 117 Cl 0.87264702776914 0.29581557001186 0.74325790942975 35.453 > 77 118 Cl 0.87264702776914 0.79581557001186 0.74325790942975 35.453 > 77 119 Cl 0.26126740762128 0.31950804984098 0.09449971395591 35.453 > 79 120 Cl 0.26126740762128 0.81950804984098 0.09449971395591 35.453 > 79 121 Cl 0.01895689891430 0.31749776237614 0.08174706866957 35.453 > 81 122 Cl 0.01895689891430 0.81749776237614 0.08174706866957 35.453 > 81 123 Cl 0.12735297223087 0.20418442998814 0.25674209057025 35.453 > 83 124 Cl 0.12735297223087 0.70418442998814 0.25674209057025 35.453 > 83 125 Cl 0.87264702776914 0.20418442998814 0.24325790942975 35.453 > 85 126 Cl 0.87264702776914 0.70418442998814 0.24325790942975 35.453 > 85 127 Cl 0.13291941800826 0.07452876573458 0.76416255459808 35.453 > 87 128 Cl 0.13291941800826 0.57452876573458 0.76416255459808 35.453 > 87 129 Cl 0.02609778524771 0.06207569178050 0.09926267810966 35.453 > 89 130 Cl 0.02609778524771 0.56207569178050 0.09926267810966 35.453 > 89 131 Cl 0.97390221475229 0.43792430821950 0.90073732189035 35.453 > 91 132 Cl 0.97390221475229 0.93792430821950 0.90073732189035 35.453 > 91 133 Cl 0.73873259237871 0.31950804984098 0.40550028604409 35.453 > 93 134 Cl 0.73873259237871 0.81950804984098 0.40550028604409 35.453 > 93 135 Cl 0.26126740762128 0.18049195015902 0.59449971395591 35.453 > 95 136 Cl 0.26126740762128 0.68049195015902 0.59449971395591 35.453 > 95 137 Cl 0.12735297223087 0.29581557001186 0.75674209057025 35.453 > 97 138 Cl 0.12735297223087 0.79581557001186 0.75674209057025 35.453 > 97 139 Cl 0.86708058199174 0.42547123426542 0.23583744540192 35.453 > 99 140 Cl 0.86708058199174 0.92547123426542 0.23583744540192 35.453 > 99 141 Cl 0.73873259237871 0.18049195015902 0.90550028604409 35.453 > 101 142 Cl 0.73873259237871 0.68049195015902 0.90550028604409 35.453 > 101 143 Cl 0.98104310108570 0.18250223762386 0.91825293133043 35.453 > 103 144 Cl 0.98104310108570 0.68250223762386 0.91825293133043 35.453 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4811855 0.0000000 -0.2197775 0.0000000 4.7847984 0.0000000 -0.2197830 0.0000000 4.8395345 -------------------------- Born effective charges -------------------------- 1 Pr 2.8607821 0.0477026 -0.5396594 -0.0329241 2.9536849 0.1588886 -0.9386045 -0.0010813 4.4102708 2 Pr 3.5795922 -0.7113815 -0.5674837 -0.6450050 3.8668458 0.4207992 -0.1161073 0.1481449 2.6934956 3 Pr 2.8607821 0.0477026 -0.5396594 -0.0329241 2.9536849 0.1588886 -0.9386045 -0.0010813 4.4102708 4 Pr 3.5795922 0.7113815 -0.5674837 0.6450050 3.8668458 -0.4207992 -0.1161073 -0.1481449 2.6934956 5 Pr 2.9015707 -0.1966869 0.3662399 -0.1947004 3.2798953 0.4086746 0.3401429 0.5959317 2.9970633 6 Pr 2.8607821 -0.0477026 -0.5396594 0.0329241 2.9536849 -0.1588886 -0.9386045 0.0010813 4.4102708 7 Pr 2.9015707 0.1966869 0.3662399 0.1947004 3.2798953 -0.4086746 0.3401429 -0.5959317 2.9970633 8 Pr 3.5795922 -0.7113815 -0.5674837 -0.6450050 3.8668458 0.4207992 -0.1161073 0.1481449 2.6934956 9 Pr 2.9015707 -0.1966869 0.3662399 -0.1947004 3.2798953 0.4086746 0.3401429 0.5959317 2.9970633 10 Pr 3.5795922 0.7113815 -0.5674837 0.6450050 3.8668458 -0.4207992 -0.1161073 -0.1481449 2.6934956 11 Pr 2.8607821 -0.0477026 -0.5396594 0.0329241 2.9536849 -0.1588886 -0.9386045 0.0010813 4.4102708 12 Pr 2.9015707 0.1966869 0.3662399 0.1947004 3.2798953 -0.4086746 0.3401429 -0.5959317 2.9970633 13 C -2.9223133 -0.6331059 0.2414105 -0.5892022 -3.4549798 -0.4082132 0.3389463 -0.4571746 -3.7847607 14 C -2.9223133 0.6331059 0.2414105 0.5892022 -3.4549798 0.4082132 0.3389463 0.4571746 -3.7847607 15 C -2.9223133 0.6331059 0.2414105 0.5892022 -3.4549798 0.4082132 0.3389463 0.4571746 -3.7847607 16 C -2.9223133 -0.6331059 0.2414105 -0.5892022 -3.4549798 -0.4082132 0.3389463 -0.4571746 -3.7847607 17 Cl -1.8309613 -0.0330674 0.4549496 -0.2031553 -1.0257948 0.2265698 0.1521725 -0.1051486 -0.7436675 18 Cl -1.8309613 -0.0330674 0.4549496 -0.2031553 -1.0257948 0.2265698 0.1521725 -0.1051486 -0.7436675 19 Cl -0.8161648 -0.0235845 0.0556866 0.0809556 -1.4683796 0.3872018 0.2573051 0.6770086 -1.4350281 20 Cl -2.0508696 -0.0047435 -0.1699695 0.0213244 -1.1441303 -0.0546808 -0.0469948 0.0300493 -1.0852898 21 Cl -2.0508696 -0.0047435 -0.1699695 0.0213244 -1.1441303 -0.0546808 -0.0469948 0.0300493 -1.0852898 22 Cl -0.8161648 -0.0235845 0.0556866 0.0809556 -1.4683796 0.3872018 0.2573051 0.6770086 -1.4350281 23 Cl -0.8904908 0.0125438 0.1447871 0.0076479 -1.2952114 -0.3739754 0.2163876 -0.6429134 -1.4888332 24 Cl -0.8311452 -0.1386070 0.0140391 -0.2435000 -1.7119302 -0.2642609 -0.2032479 -0.1229249 -1.5632505 25 Cl -1.8309613 0.0330674 0.4549496 0.2031553 -1.0257948 -0.2265698 0.1521725 0.1051486 -0.7436675 26 Cl -0.8904908 0.0125438 0.1447871 0.0076479 -1.2952114 -0.3739754 0.2163876 -0.6429134 -1.4888332 27 Cl -0.8904908 -0.0125438 0.1447871 -0.0076479 -1.2952114 0.3739754 0.2163876 0.6429134 -1.4888332 28 Cl -0.8161648 0.0235845 0.0556866 -0.0809556 -1.4683796 -0.3872018 0.2573051 -0.6770086 -1.4350281 29 Cl -2.0508696 0.0047435 -0.1699695 -0.0213244 -1.1441303 0.0546808 -0.0469948 -0.0300493 -1.0852898 30 Cl -2.0508696 0.0047435 -0.1699695 -0.0213244 -1.1441303 0.0546808 -0.0469948 -0.0300493 -1.0852898 31 Cl -0.8311452 0.1386070 0.0140391 0.2435000 -1.7119302 0.2642609 -0.2032479 0.1229249 -1.5632505 32 Cl -0.8311452 0.1386070 0.0140391 0.2435000 -1.7119302 0.2642609 -0.2032479 0.1229249 -1.5632505 33 Cl -0.8904908 -0.0125438 0.1447871 -0.0076479 -1.2952114 0.3739754 0.2163876 0.6429134 -1.4888332 34 Cl -0.8161648 0.0235845 0.0556866 -0.0809556 -1.4683796 -0.3872018 0.2573051 -0.6770086 -1.4350281 35 Cl -0.8311452 -0.1386070 0.0140391 -0.2435000 -1.7119302 -0.2642609 -0.2032479 -0.1229249 -1.5632505 36 Cl -1.8309613 0.0330674 0.4549496 0.2031553 -1.0257948 -0.2265698 0.1521725 0.1051486 -0.7436675 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... [ 7 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.405 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 6.187 ( 0.000 0.000 0.000) 0.000 6.187 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.458 ( 0.000 0.000 0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 7.105 ( 0.000 0.000 0.000) 0.000 13.086 ( 0.000 0.000 0.000) 0.000 13.090 ( 0.000 0.000 0.000) 0.000 14.866 ( 0.000 0.000 0.000) 0.000 14.935 ( 0.000 0.000 0.000) 0.000 16.242 ( 0.000 0.000 0.000) 0.000 16.955 ( 0.000 0.000 0.000) 0.000 17.462 ( 0.000 0.000 0.000) 0.000 17.575 ( 0.000 0.000 0.000) 0.000 17.828 ( 0.000 0.000 0.000) 0.000 18.113 ( 0.000 0.000 0.000) 0.000 18.294 ( 0.000 0.000 0.000) 0.000 18.358 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 15.604 -14.165 -6.607) 22.085 0.427 ( 11.150 -18.492 -3.565) 21.886 0.622 ( 10.634 -29.035 5.472) 31.401 0.912 ( 12.374 -2.192 2.243) 12.765 1.217 ( -3.336 0.471 0.780) 3.459 1.347 ( 1.679 -5.633 -3.269) 6.726 1.388 ( 5.595 5.868 0.338) 8.115 1.755 ( -0.226 -5.600 -0.003) 5.605 1.831 ( -0.999 8.473 1.962) 8.754 1.850 ( 1.393 2.410 -3.741) 4.663 1.855 ( -1.101 -1.021 3.711) 4.003 2.040 ( -0.372 -1.630 -0.986) 1.941 2.092 ( -2.348 -1.428 -0.204) 2.756 2.181 ( -3.178 -3.327 2.245) 5.120 2.240 ( 1.655 -5.882 1.132) 6.214 2.357 ( 1.695 -1.587 -5.417) 5.894 2.490 ( -4.867 -0.464 4.859) 6.893 2.611 ( 2.078 4.581 -2.415) 5.580 2.701 ( -3.960 -1.631 -2.561) 4.990 2.764 ( -0.742 -0.262 3.196) 3.292 2.858 ( -2.806 -0.648 0.275) 2.893 2.883 ( -3.288 -0.464 -2.392) 4.093 2.912 ( 0.468 0.688 -0.949) 1.262 2.956 ( 1.490 -3.725 1.347) 4.232 2.973 ( 0.398 -0.728 -0.020) 0.830 3.031 ( -1.558 -3.225 1.008) 3.720 3.115 ( 0.958 -0.932 -1.238) 1.822 3.282 ( -0.758 2.419 0.416) 2.569 3.302 ( -1.615 1.875 -0.125) 2.478 3.339 ( 1.620 1.723 -0.072) 2.366 3.470 ( -0.167 -0.484 0.915) 1.049 3.550 ( -2.037 1.839 -0.996) 2.919 3.734 ( -0.457 -2.580 1.194) 2.879 3.775 ( -2.409 3.653 0.318) 4.388 3.808 ( 2.701 1.394 -2.115) 3.703 3.879 ( 5.194 -0.108 -0.660) 5.237 3.946 ( 2.253 -0.965 -2.793) 3.716 4.019 ( -2.214 -2.146 1.810) 3.575 4.097 ( 1.290 -2.956 0.134) 3.228 4.131 ( -0.630 1.248 -0.107) 1.402 4.245 ( -2.307 0.201 -0.649) 2.405 4.271 ( 0.430 0.882 -0.383) 1.053 4.277 ( -0.130 0.350 1.949) 1.985 4.342 ( 1.242 -0.183 -0.630) 1.404 4.399 ( 1.723 1.680 1.641) 2.913 4.502 ( -0.022 0.770 1.802) 1.960 4.577 ( -2.279 2.524 -2.558) 4.255 4.592 ( -0.270 1.806 2.220) 2.875 4.688 ( -1.423 0.291 0.183) 1.464 4.706 ( 0.034 -0.289 0.401) 0.496 4.744 ( -5.677 -1.198 1.090) 5.903 4.780 ( -1.880 -1.469 0.606) 2.462 4.847 ( -0.837 3.275 0.925) 3.505 4.861 ( 1.331 0.662 -1.013) 1.799 4.870 ( 1.583 -0.058 -1.163) 1.965 4.918 ( -0.044 2.128 0.728) 2.250 4.927 ( -1.735 2.603 -0.897) 3.255 4.962 ( -1.699 2.405 -2.207) 3.680 4.983 ( -1.317 4.018 -1.834) 4.609 5.026 ( -1.864 0.145 0.548) 1.949 5.096 ( 2.585 -0.928 -0.615) 2.814 5.104 ( 2.287 -0.208 1.281) 2.630 5.156 ( 2.481 3.804 -0.214) 4.547 5.167 ( 0.563 1.924 0.003) 2.004 5.196 ( 2.314 -1.347 1.145) 2.912 5.238 ( 3.066 0.849 2.239) 3.890 5.345 ( 0.627 0.987 2.045) 2.356 5.375 ( 3.812 4.341 -4.920) 7.588 5.494 ( -0.663 -1.227 0.014) 1.395 5.564 ( 1.759 0.747 0.398) 1.952 5.630 ( -1.141 0.856 -0.676) 1.578 5.670 ( -0.109 1.556 -0.037) 1.560 5.686 ( 1.336 0.437 -1.257) 1.886 5.710 ( -1.284 -1.505 0.018) 1.978 5.750 ( -0.570 -1.635 0.204) 1.743 5.774 ( -1.695 0.781 -0.179) 1.874 5.882 ( 3.526 1.261 2.430) 4.464 5.923 ( 1.015 0.394 -1.038) 1.505 5.974 ( -0.508 0.621 1.293) 1.522 6.004 ( 0.055 2.821 -0.922) 2.968 6.024 ( 1.850 2.745 1.777) 3.757 6.049 ( -0.214 0.716 0.502) 0.901 6.056 ( 0.225 0.775 -0.423) 0.912 6.111 ( -0.305 -1.564 0.064) 1.594 6.138 ( 1.302 -0.325 0.145) 1.350 6.189 ( -0.850 -0.125 0.325) 0.918 6.214 ( 1.545 -0.554 -0.758) 1.808 6.219 ( -0.142 -1.415 0.654) 1.566 6.297 ( -0.500 -7.242 0.096) 7.260 6.460 ( -1.111 -1.695 4.980) 5.376 6.581 ( -10.126 -4.576 -5.306) 12.314 6.667 ( 0.901 0.166 -0.166) 0.931 6.698 ( 1.121 -0.057 -0.196) 1.139 6.836 ( 1.070 -2.186 -0.038) 2.434 7.090 ( 1.799 2.669 -0.699) 3.293 7.272 ( 8.789 2.229 -2.077) 9.302 13.082 ( 0.297 0.571 -0.140) 0.659 13.088 ( -0.039 0.145 -0.304) 0.340 14.981 ( -3.764 -7.118 1.564) 8.203 15.322 ( -11.065 -12.027 -11.295) 19.866 16.317 ( 5.915 3.547 19.360) 20.552 17.196 ( -22.477 -1.815 15.275) 27.237 17.464 ( -0.465 -0.342 1.454) 1.565 17.702 ( 14.824 19.653 -13.548) 28.099 17.844 ( -4.918 -2.483 -6.624) 8.615 18.250 ( -0.593 0.361 -10.804) 10.827 18.395 ( 0.075 -6.843 -0.471) 6.859 18.456 ( 6.567 -2.183 3.055) 7.565 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 15.145 -12.143 -6.120) 20.354 0.820 ( 7.630 -17.193 -2.766) 19.012 1.102 ( 12.666 -3.804 -1.294) 13.288 1.142 ( 3.415 -12.993 6.832) 15.072 1.222 ( 4.263 -13.145 4.164) 14.433 1.447 ( 7.454 -2.418 -7.428) 10.798 1.454 ( 2.188 -3.135 0.132) 3.825 1.659 ( -1.033 10.974 5.737) 12.426 1.730 ( -3.359 4.071 1.246) 5.423 1.807 ( 0.498 2.936 -0.474) 3.015 1.888 ( -3.157 -1.442 -1.156) 3.658 2.028 ( -1.452 1.778 1.000) 2.503 2.075 ( -2.598 -0.523 -2.131) 3.401 2.153 ( -2.300 0.651 1.563) 2.856 2.315 ( -0.158 -0.028 -3.522) 3.526 2.465 ( -4.213 -1.883 1.793) 4.951 2.506 ( 3.823 -10.967 -1.508) 11.711 2.581 ( 1.661 0.237 -1.038) 1.973 2.701 ( -2.190 -1.311 3.878) 4.643 2.757 ( -0.299 1.764 1.982) 2.670 2.790 ( -2.536 1.659 0.275) 3.043 2.883 ( -4.308 -4.451 -2.187) 6.569 2.946 ( 4.328 -1.327 -1.433) 4.748 2.978 ( -0.093 -0.587 -2.629) 2.696 3.032 ( 1.059 -2.235 1.218) 2.757 3.074 ( -1.922 -2.869 0.192) 3.459 3.117 ( -0.932 0.476 -2.099) 2.346 3.217 ( -1.513 4.856 0.322) 5.096 3.240 ( 1.045 2.442 0.838) 2.785 3.339 ( -0.943 0.292 0.970) 1.384 3.436 ( -1.726 3.660 1.253) 4.236 3.506 ( -1.052 0.524 -1.049) 1.575 3.735 ( -0.166 -1.636 0.657) 1.771 3.792 ( 0.645 -4.502 0.282) 4.557 3.846 ( 2.506 -1.681 0.300) 3.032 3.933 ( 5.143 0.820 -0.851) 5.277 3.987 ( 2.739 -1.091 -2.382) 3.790 4.008 ( -3.483 -0.414 1.944) 4.010 4.104 ( -0.860 0.099 -0.115) 0.874 4.154 ( 0.568 -1.135 0.267) 1.297 4.198 ( -1.138 2.749 0.409) 3.003 4.250 ( -1.254 1.455 -0.089) 1.923 4.266 ( 0.385 1.894 1.150) 2.249 4.333 ( -0.340 1.023 -1.078) 1.525 4.389 ( 0.881 2.475 1.598) 3.075 4.459 ( 0.361 2.791 0.719) 2.904 4.532 ( -1.967 -1.270 -0.995) 2.544 4.603 ( 0.069 -0.912 -0.672) 1.135 4.649 ( -2.702 0.888 0.166) 2.849 4.686 ( -3.519 3.641 -0.330) 5.075 4.705 ( -3.364 -0.994 0.744) 3.586 4.749 ( -1.123 1.564 1.561) 2.479 4.793 ( 0.340 2.094 -0.622) 2.211 4.825 ( 1.040 3.690 -0.908) 3.939 4.846 ( 0.911 4.584 -0.206) 4.678 4.884 ( -2.254 2.920 -2.576) 4.499 4.887 ( 3.101 1.372 -0.008) 3.391 4.922 ( -4.669 -3.838 -0.582) 6.072 4.952 ( -1.631 -1.182 2.194) 2.978 4.995 ( -2.772 1.293 -0.804) 3.162 5.106 ( 2.365 2.915 0.092) 3.755 5.123 ( 0.902 -0.236 -0.092) 0.936 5.141 ( 0.498 0.540 1.291) 1.485 5.160 ( 0.990 -1.896 -2.458) 3.259 5.211 ( 2.592 1.292 -0.208) 2.903 5.266 ( 0.712 -0.377 1.853) 2.020 5.355 ( 2.540 0.425 2.402) 3.522 5.369 ( 4.543 1.224 -0.822) 4.777 5.481 ( -2.214 0.542 -0.987) 2.484 5.545 ( -0.417 2.358 -0.016) 2.395 5.607 ( -1.016 0.246 0.372) 1.109 5.640 ( -0.329 1.401 -0.162) 1.449 5.697 ( -1.699 -0.430 -0.138) 1.758 5.705 ( 1.092 0.243 -1.354) 1.756 5.744 ( -1.546 -0.523 0.898) 1.862 5.794 ( 1.191 -2.041 -1.451) 2.773 5.885 ( 1.461 1.366 0.039) 2.001 5.919 ( 1.325 1.815 -0.135) 2.251 5.953 ( 0.102 1.981 3.239) 3.798 5.979 ( 0.142 0.113 -1.159) 1.173 6.003 ( 0.820 1.626 0.506) 1.890 6.042 ( 0.124 -0.216 0.046) 0.253 6.054 ( 1.512 0.868 -0.163) 1.751 6.110 ( -0.824 0.169 -0.612) 1.040 6.165 ( -0.764 0.113 0.158) 0.789 6.176 ( 1.466 -0.394 0.098) 1.521 6.239 ( 1.437 -0.437 0.920) 1.761 6.247 ( -0.240 -1.619 -0.533) 1.721 6.406 ( -2.089 -6.414 0.363) 6.755 6.483 ( 2.128 0.280 0.568) 2.221 6.557 ( -4.237 -2.264 -1.462) 5.022 6.672 ( 0.987 0.384 0.080) 1.062 6.720 ( 1.401 -1.120 -0.026) 1.794 6.886 ( 0.820 -2.138 -0.047) 2.291 7.059 ( 1.534 2.824 -0.594) 3.268 7.325 ( 4.246 -0.267 -0.356) 4.269 13.075 ( 0.167 0.513 -0.079) 0.545 13.086 ( 0.194 0.062 -0.336) 0.393 15.058 ( -4.420 -6.492 0.865) 7.901 15.413 ( -0.563 -6.475 -3.503) 7.383 16.367 ( 3.482 -1.858 6.662) 7.743 16.959 ( -9.282 10.445 4.022) 14.541 17.462 ( -1.327 0.020 1.509) 2.009 17.529 ( 7.152 12.145 -6.672) 15.594 17.845 ( -6.237 -5.165 -1.171) 8.182 18.250 ( 0.195 -1.213 -4.883) 5.035 18.490 ( -0.637 -4.666 -0.368) 4.724 18.536 ( 4.621 0.189 3.698) 5.922 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 9.341 -4.050 -1.439) 10.282 1.136 ( 2.448 -15.606 -3.638) 16.210 1.246 ( 4.469 -6.840 -1.936) 8.397 1.332 ( 6.839 -4.706 1.692) 8.472 1.400 ( -1.185 6.825 -1.007) 7.000 1.462 ( -3.008 9.118 5.330) 10.982 1.532 ( 1.887 -2.001 2.256) 3.557 1.582 ( -2.127 -4.268 -0.265) 4.776 1.613 ( -0.380 -1.983 0.152) 2.025 1.780 ( 2.079 2.175 0.164) 3.013 1.856 ( -0.979 0.285 -2.413) 2.620 1.990 ( -1.343 1.393 3.422) 3.931 2.035 ( -1.351 1.594 -2.758) 3.460 2.140 ( -0.249 -0.533 0.562) 0.814 2.297 ( 0.523 1.223 -1.898) 2.318 2.449 ( -2.735 -0.146 -0.155) 2.744 2.569 ( 1.584 -0.618 -2.467) 2.996 2.655 ( -4.043 2.080 2.788) 5.333 2.732 ( 2.362 -1.738 0.253) 2.943 2.764 ( -1.394 -0.055 1.775) 2.257 2.772 ( 0.161 -9.530 2.503) 9.854 2.925 ( -0.414 2.022 -0.679) 2.173 2.975 ( -1.021 -2.797 -4.739) 5.596 3.014 ( 4.968 0.473 -0.352) 5.002 3.054 ( 2.590 1.598 -1.355) 3.332 3.087 ( -2.236 -1.148 -0.720) 2.615 3.097 ( -2.726 -2.845 -0.113) 3.941 3.149 ( 0.986 1.706 1.598) 2.537 3.219 ( 1.824 1.970 0.828) 2.810 3.268 ( -5.638 4.176 1.844) 7.254 3.381 ( -0.256 0.501 -0.419) 0.701 3.501 ( 0.036 -0.096 -0.121) 0.158 3.816 ( 1.910 -5.183 0.249) 5.529 3.882 ( 0.655 -1.325 -0.146) 1.485 3.893 ( 2.169 -3.671 0.402) 4.283 3.924 ( -0.441 2.511 0.280) 2.565 3.969 ( -1.433 1.826 0.807) 2.458 4.048 ( 3.183 -1.668 -3.126) 4.763 4.094 ( -1.795 0.948 1.472) 2.507 4.137 ( 0.226 0.395 0.032) 0.456 4.172 ( 0.056 0.385 -0.187) 0.432 4.197 ( -1.552 2.410 0.451) 2.902 4.228 ( -0.685 1.895 0.923) 2.217 4.310 ( -0.541 1.147 -0.455) 1.347 4.360 ( 0.273 0.605 0.755) 1.005 4.453 ( 1.295 -0.525 -0.763) 1.592 4.559 ( 0.010 -1.652 -0.520) 1.732 4.571 ( -2.441 1.868 0.340) 3.093 4.586 ( -1.385 2.372 -0.162) 2.752 4.644 ( 1.203 -0.109 -1.198) 1.702 4.680 ( -2.973 0.892 1.351) 3.385 4.706 ( -0.867 1.254 0.580) 1.631 4.779 ( 0.610 0.697 -0.283) 0.969 4.803 ( 0.021 1.098 1.021) 1.500 4.814 ( 0.170 -1.061 -0.369) 1.136 4.837 ( 0.634 1.503 -1.371) 2.130 4.888 ( 2.200 0.630 -2.090) 3.100 4.931 ( -2.125 1.192 1.493) 2.858 4.936 ( -2.463 -0.885 -0.051) 2.617 4.957 ( -0.904 -0.108 1.047) 1.388 5.087 ( 0.804 1.246 0.431) 1.545 5.134 ( -0.250 -0.948 -1.061) 1.444 5.157 ( 0.011 -1.297 1.186) 1.757 5.186 ( 0.968 1.205 -1.510) 2.161 5.217 ( 1.062 -0.597 -0.930) 1.533 5.278 ( 0.533 -0.139 0.630) 0.836 5.374 ( 1.386 0.311 0.737) 1.600 5.401 ( -0.200 -1.392 1.430) 2.006 5.451 ( 4.357 3.504 -0.475) 5.611 5.497 ( -4.245 -0.234 -0.396) 4.269 5.597 ( -0.467 0.122 0.275) 0.556 5.622 ( -0.263 0.317 -0.245) 0.479 5.683 ( -0.444 0.301 -0.211) 0.577 5.708 ( 0.213 -0.043 -0.446) 0.496 5.750 ( -0.158 -0.384 0.517) 0.663 5.838 ( 1.276 -1.893 -0.998) 2.492 5.878 ( -0.631 0.302 -2.212) 2.320 5.895 ( 1.092 1.901 1.649) 2.743 5.928 ( -0.226 1.172 1.901) 2.245 5.980 ( 0.119 -0.014 -0.272) 0.297 5.991 ( 0.212 0.517 0.162) 0.582 6.047 ( -0.032 0.023 -0.131) 0.137 6.061 ( 1.564 0.037 0.043) 1.565 6.096 ( -1.029 0.162 -0.437) 1.130 6.149 ( -0.679 0.157 0.148) 0.713 6.201 ( 1.302 -0.127 -0.078) 1.311 6.257 ( 0.488 -0.258 1.455) 1.556 6.261 ( -0.360 -0.557 -1.171) 1.346 6.464 ( -3.194 -4.098 0.737) 5.248 6.488 ( 3.058 2.424 -0.801) 3.984 6.561 ( -0.945 -1.068 -0.234) 1.445 6.675 ( 0.432 0.171 0.031) 0.466 6.753 ( 0.588 -1.025 0.130) 1.189 6.914 ( 0.335 -0.537 -0.022) 0.633 7.034 ( 0.526 1.152 -0.233) 1.288 7.358 ( 1.345 -0.232 -0.036) 1.365 13.070 ( 0.046 0.184 -0.030) 0.192 13.088 ( 0.122 -0.003 -0.117) 0.169 15.101 ( -1.790 -2.412 0.249) 3.014 15.488 ( 0.510 -2.301 -0.696) 2.457 16.469 ( 2.646 -5.046 2.329) 6.155 16.720 ( -4.176 8.796 0.042) 9.737 17.420 ( 0.101 2.677 -0.971) 2.850 17.465 ( 1.413 1.614 -0.386) 2.179 17.868 ( -2.098 -2.335 -0.154) 3.142 18.265 ( 0.036 -0.723 -1.475) 1.643 18.537 ( -0.589 -1.940 -0.207) 2.038 18.560 ( 1.808 0.949 1.442) 2.500 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 13.365 0.000 3.705) 13.870 0.300 ( 14.928 0.000 -0.674) 14.944 0.753 ( 34.847 0.000 -3.116) 34.986 1.072 ( 17.834 0.000 7.465) 19.334 1.223 ( 2.538 0.000 -5.563) 6.115 1.314 ( 2.776 0.000 -1.275) 3.054 1.490 ( -0.972 -0.000 -1.158) 1.511 1.667 ( 4.052 0.000 0.395) 4.071 1.835 ( -1.962 -0.000 1.227) 2.314 1.902 ( 2.540 0.000 -1.886) 3.163 1.960 ( -2.726 -0.000 2.540) 3.726 2.019 ( -0.989 -0.000 -0.411) 1.071 2.029 ( 0.545 0.000 3.866) 3.904 2.058 ( -1.656 -0.000 -0.388) 1.701 2.223 ( -1.816 -0.000 -0.653) 1.929 2.335 ( 0.099 0.000 -6.478) 6.479 2.451 ( -5.041 -0.000 8.322) 9.730 2.625 ( -0.817 -0.000 -2.589) 2.715 2.687 ( 2.687 0.000 -4.800) 5.502 2.771 ( 2.110 0.000 2.750) 3.466 2.831 ( -2.176 -0.000 -2.278) 3.150 2.861 ( -0.636 -0.000 2.584) 2.661 2.867 ( -2.219 -0.000 -2.123) 3.071 2.938 ( -2.238 -0.000 -2.635) 3.457 2.968 ( 0.361 0.000 0.191) 0.409 2.978 ( -2.551 -0.000 4.689) 5.338 3.125 ( 3.439 0.000 -1.515) 3.758 3.286 ( -1.801 -0.000 0.180) 1.810 3.300 ( -1.475 -0.000 1.848) 2.365 3.382 ( 1.290 0.000 -0.821) 1.530 3.458 ( 0.693 0.000 0.482) 0.844 3.548 ( -1.895 -0.000 -1.246) 2.268 3.715 ( 0.304 0.000 1.967) 1.991 3.798 ( -3.017 -0.000 0.067) 3.018 3.860 ( -1.299 -0.000 -6.936) 7.057 3.901 ( 5.119 0.000 -0.266) 5.126 3.901 ( -3.637 -0.000 -0.390) 3.658 4.035 ( 3.656 0.000 3.400) 4.993 4.067 ( 0.756 0.000 -0.471) 0.890 4.136 ( -1.031 -0.000 -0.274) 1.067 4.203 ( -1.116 -0.000 -0.352) 1.170 4.271 ( -1.250 -0.000 3.142) 3.381 4.307 ( 2.030 0.000 -1.427) 2.481 4.335 ( -0.977 -0.000 -3.003) 3.158 4.452 ( 3.285 0.000 4.107) 5.259 4.505 ( -1.828 -0.000 3.850) 4.262 4.550 ( -4.468 -0.000 -1.110) 4.604 4.616 ( -4.326 -0.000 -1.381) 4.541 4.670 ( -4.600 -0.000 0.286) 4.608 4.688 ( -3.981 -0.000 2.646) 4.780 4.712 ( 1.486 0.000 -1.767) 2.309 4.714 ( 1.085 0.000 1.326) 1.714 4.802 ( -3.629 -0.000 0.931) 3.746 4.875 ( -2.185 -0.000 1.031) 2.416 4.886 ( -1.225 -0.000 1.522) 1.954 4.889 ( -0.862 -0.000 -3.594) 3.696 4.958 ( -2.441 -0.000 0.989) 2.634 4.990 ( -2.907 -0.000 -4.136) 5.055 5.022 ( 1.908 0.000 1.376) 2.352 5.062 ( 0.717 0.000 2.574) 2.672 5.079 ( -2.918 -0.000 -1.065) 3.107 5.130 ( 3.564 0.000 -0.951) 3.689 5.170 ( 0.286 0.000 -2.592) 2.608 5.180 ( 0.920 0.000 -3.018) 3.156 5.193 ( -0.892 -0.000 0.648) 1.102 5.294 ( 1.642 0.000 5.896) 6.121 5.378 ( 1.046 0.000 3.766) 3.909 5.434 ( -1.474 -0.000 -5.317) 5.518 5.588 ( 3.021 0.000 0.223) 3.029 5.595 ( 2.147 0.000 -6.393) 6.744 5.641 ( -3.375 -0.000 -0.161) 3.379 5.648 ( -0.453 -0.000 0.597) 0.749 5.693 ( 0.109 0.000 -0.273) 0.294 5.719 ( 1.045 0.000 -5.108) 5.214 5.732 ( 0.147 0.000 0.616) 0.633 5.782 ( 0.008 0.000 0.862) 0.862 5.928 ( 0.095 0.000 -1.478) 1.481 5.934 ( 0.687 0.000 2.530) 2.622 5.987 ( 0.638 0.000 2.734) 2.807 5.999 ( -2.280 -0.000 0.466) 2.327 6.070 ( 1.808 0.000 0.955) 2.044 6.089 ( 0.246 0.000 -0.297) 0.386 6.098 ( 0.682 0.000 0.858) 1.096 6.122 ( -1.985 -0.000 8.660) 8.884 6.133 ( 2.417 0.000 -0.006) 2.417 6.181 ( 0.213 0.000 -0.819) 0.846 6.200 ( 0.191 0.000 3.854) 3.859 6.225 ( -1.568 -0.000 1.974) 2.521 6.235 ( 2.947 0.000 -0.536) 2.995 6.258 ( 1.662 0.000 -1.185) 2.041 6.521 ( 2.788 0.000 -8.161) 8.624 6.681 ( 0.571 0.000 -0.006) 0.571 6.719 ( 2.511 0.000 -0.282) 2.527 6.753 ( -2.919 -0.000 0.369) 2.942 7.207 ( 7.164 0.000 1.241) 7.270 7.396 ( 2.330 0.000 -5.654) 6.116 13.091 ( 0.508 0.000 -0.323) 0.602 13.093 ( 0.260 0.000 0.211) 0.335 14.873 ( 0.310 0.000 1.679) 1.708 14.998 ( 1.016 0.000 -9.157) 9.213 16.462 ( -5.349 -0.000 36.667) 37.055 16.987 ( 3.094 0.000 -7.015) 7.667 17.470 ( 0.363 0.000 2.397) 2.424 17.716 ( -6.723 -0.000 -2.928) 7.333 18.175 ( 2.341 0.000 11.916) 12.144 18.272 ( 3.788 0.000 -28.847) 29.095 18.300 ( 1.402 0.000 -7.868) 7.992 18.356 ( -0.435 -0.000 0.890) 0.991 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 10.934 -14.620 -9.843) 20.741 0.688 ( 8.832 -20.158 8.176) 23.478 1.099 ( 22.096 -1.354 -0.318) 22.139 1.196 ( 5.339 -0.817 2.195) 5.830 1.279 ( 16.491 2.317 2.836) 16.893 1.396 ( 4.444 -4.429 -7.760) 9.979 1.506 ( 5.678 -1.634 -1.256) 6.040 1.740 ( -1.674 -0.719 0.947) 2.053 1.797 ( -4.026 -1.372 1.047) 4.381 1.839 ( -0.366 9.346 5.699) 10.952 1.865 ( -0.874 3.932 -1.319) 4.239 1.989 ( -5.172 -1.197 0.868) 5.379 2.044 ( 1.722 -1.910 -2.146) 3.350 2.142 ( -1.866 -0.501 0.654) 2.040 2.241 ( -1.451 -5.847 -0.753) 6.072 2.383 ( 0.971 -6.918 -1.432) 7.131 2.418 ( -1.076 0.136 1.029) 1.495 2.601 ( -1.883 0.804 -1.107) 2.328 2.696 ( 1.079 0.413 0.724) 1.364 2.746 ( -2.286 2.170 -1.332) 3.421 2.800 ( -2.803 1.210 0.879) 3.177 2.825 ( 0.874 1.117 0.925) 1.693 2.928 ( -1.364 -3.362 -0.005) 3.628 2.944 ( -0.797 -3.742 -5.979) 7.099 2.978 ( 0.632 -3.502 3.321) 4.868 3.003 ( -1.202 -2.549 1.211) 3.068 3.151 ( 3.104 1.460 -1.831) 3.889 3.257 ( -1.060 1.603 0.100) 1.924 3.273 ( -2.397 0.871 1.890) 3.175 3.367 ( 1.480 2.658 -0.716) 3.125 3.465 ( -0.329 1.154 1.431) 1.868 3.514 ( -0.508 1.713 -1.471) 2.314 3.725 ( -1.846 1.025 0.249) 2.126 3.740 ( 0.052 -1.855 1.579) 2.437 3.840 ( 0.383 -1.100 -2.532) 2.787 3.918 ( -4.688 -4.665 2.067) 6.928 3.980 ( 3.729 -2.299 -1.227) 4.550 4.017 ( 1.990 3.577 0.508) 4.125 4.112 ( -0.162 0.864 -0.531) 1.027 4.134 ( 1.763 -2.580 0.562) 3.175 4.197 ( -2.096 0.122 -0.840) 2.262 4.252 ( -1.907 0.710 2.408) 3.152 4.309 ( 1.412 1.466 -0.942) 2.242 4.331 ( -0.447 -0.541 -2.213) 2.321 4.448 ( -5.055 2.345 1.961) 5.907 4.472 ( 0.732 0.832 3.589) 3.756 4.523 ( -6.618 0.280 -0.513) 6.644 4.532 ( -1.869 -1.259 -1.632) 2.783 4.633 ( -2.426 0.346 0.189) 2.458 4.670 ( 0.289 -0.332 0.666) 0.798 4.705 ( -3.470 2.733 0.423) 4.438 4.749 ( 0.794 -1.134 1.191) 1.826 4.777 ( -3.376 -1.062 0.085) 3.540 4.833 ( -0.695 0.598 -0.317) 0.970 4.873 ( -2.742 -0.507 -1.581) 3.205 4.885 ( -0.600 0.671 -1.013) 1.355 4.928 ( -1.478 1.401 -1.571) 2.572 4.932 ( -2.072 0.782 -0.900) 2.391 4.966 ( 1.145 4.605 0.991) 4.847 5.026 ( 3.176 5.056 2.202) 6.364 5.110 ( 0.089 -1.542 -0.293) 1.572 5.149 ( 1.716 0.161 -1.844) 2.524 5.163 ( 0.644 1.428 1.952) 2.503 5.179 ( 1.201 0.298 -3.484) 3.697 5.225 ( -0.050 -1.917 -1.819) 2.643 5.296 ( 1.966 1.918 4.839) 5.564 5.378 ( -0.465 0.484 3.463) 3.527 5.418 ( -0.502 -0.675 -5.120) 5.188 5.509 ( 0.135 6.005 -1.395) 6.167 5.588 ( -2.132 1.692 3.436) 4.383 5.624 ( 1.292 0.680 -1.824) 2.336 5.662 ( 0.544 -0.111 -1.102) 1.234 5.676 ( 1.252 2.042 0.626) 2.475 5.720 ( 1.379 0.015 -1.766) 2.241 5.733 ( 0.108 0.426 0.724) 0.847 5.777 ( 1.501 -0.534 -0.178) 1.603 5.909 ( -0.352 1.153 -1.524) 1.943 5.944 ( -0.682 -0.200 1.353) 1.528 5.963 ( -0.815 1.023 0.442) 1.381 6.010 ( -0.080 -0.657 1.502) 1.641 6.033 ( 0.422 3.138 0.290) 3.180 6.069 ( 1.328 2.606 0.379) 2.949 6.094 ( 1.993 0.805 0.755) 2.278 6.108 ( -0.668 0.570 0.028) 0.878 6.167 ( -0.625 1.213 0.168) 1.374 6.194 ( 4.138 -0.970 0.175) 4.253 6.217 ( -0.752 -1.245 0.692) 1.611 6.239 ( 0.249 -2.085 0.460) 2.150 6.300 ( 1.345 -3.765 -0.011) 3.998 6.399 ( -2.029 -9.203 0.864) 9.464 6.537 ( 2.194 0.278 -3.411) 4.065 6.686 ( -1.317 -1.692 0.097) 2.147 6.720 ( 1.682 1.233 0.128) 2.090 6.793 ( 0.189 -3.486 -0.154) 3.494 7.229 ( 7.356 6.239 0.319) 9.651 7.379 ( 3.123 2.467 -1.500) 4.253 13.089 ( 0.312 0.699 0.110) 0.773 13.093 ( 0.570 0.385 -0.451) 0.823 14.920 ( -1.192 -5.356 1.097) 5.596 15.170 ( -3.577 -15.572 -4.457) 16.587 16.427 ( 0.336 2.361 14.477) 14.672 16.985 ( -3.684 3.277 -2.918) 5.729 17.466 ( 0.011 1.013 2.583) 2.774 17.671 ( -3.512 -0.860 -1.885) 4.078 17.944 ( 8.153 18.280 -6.850) 21.156 18.236 ( 0.442 0.604 -1.801) 1.950 18.383 ( -0.839 -6.466 0.899) 6.582 18.513 ( -0.620 -7.084 -1.248) 7.220 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 7.085 -16.032 -8.264) 19.379 1.080 ( 9.209 -11.710 3.006) 15.197 1.184 ( 4.236 -3.191 2.071) 5.693 1.354 ( 6.555 -1.340 4.099) 7.846 1.414 ( 2.746 -2.154 0.187) 3.495 1.468 ( 3.688 0.177 -6.094) 7.125 1.554 ( 3.072 4.086 -1.238) 5.260 1.647 ( -2.951 4.889 2.267) 6.144 1.703 ( 3.750 8.839 3.730) 10.301 1.802 ( -1.337 0.039 3.436) 3.687 1.823 ( -1.516 -2.461 -4.255) 5.144 1.964 ( -2.647 -2.135 3.335) 4.763 2.065 ( -0.474 2.885 -3.034) 4.213 2.128 ( 1.240 -1.400 -0.024) 1.871 2.294 ( -2.399 -3.134 -4.025) 5.638 2.392 ( -1.196 0.185 0.509) 1.313 2.569 ( 0.380 -0.373 -2.110) 2.176 2.586 ( 0.709 -10.699 5.142) 11.892 2.667 ( -1.394 2.471 0.999) 3.008 2.724 ( -1.900 -1.256 1.167) 2.559 2.799 ( 0.015 -1.167 -0.397) 1.232 2.819 ( 0.840 -3.222 -0.637) 3.390 2.938 ( -1.616 -0.621 -1.613) 2.366 2.996 ( -2.900 -2.669 -1.349) 4.166 3.037 ( -0.783 -2.085 2.130) 3.082 3.053 ( 0.478 -3.626 -2.681) 4.535 3.151 ( 6.250 3.063 -3.756) 7.909 3.202 ( 0.024 3.136 2.211) 3.837 3.248 ( -3.163 0.361 1.636) 3.579 3.326 ( 2.806 4.013 1.052) 5.009 3.415 ( -0.017 3.407 -0.078) 3.408 3.497 ( 0.133 0.065 0.045) 0.155 3.751 ( 1.278 -4.378 0.190) 4.565 3.811 ( 0.425 -5.312 0.396) 5.344 3.884 ( 1.031 -2.486 -0.667) 2.773 3.917 ( -5.113 -0.724 2.640) 5.800 3.979 ( -0.386 1.599 -0.267) 1.667 4.033 ( 0.638 -1.170 -2.484) 2.819 4.103 ( 0.248 1.078 0.174) 1.120 4.148 ( -1.155 1.055 0.026) 1.565 4.181 ( 1.432 -0.198 -0.419) 1.505 4.221 ( -1.171 1.162 0.869) 1.864 4.261 ( -1.898 3.749 1.001) 4.319 4.330 ( 0.342 1.261 -1.307) 1.848 4.382 ( -1.711 0.610 0.110) 1.820 4.440 ( -3.242 -0.257 0.972) 3.394 4.510 ( -1.053 -1.576 1.299) 2.298 4.544 ( -2.870 -3.473 -0.652) 4.552 4.596 ( -4.597 2.012 -0.053) 5.018 4.613 ( -2.183 0.620 0.278) 2.286 4.684 ( 0.696 -0.151 -0.612) 0.939 4.747 ( -2.909 1.000 1.876) 3.603 4.753 ( -0.594 0.764 -1.780) 2.026 4.806 ( -0.030 1.925 0.022) 1.925 4.854 ( 0.435 3.047 -1.240) 3.318 4.865 ( -0.488 -1.844 -0.340) 1.938 4.896 ( 3.430 1.841 -0.816) 3.978 4.925 ( -0.901 -0.973 -0.110) 1.330 4.948 ( 0.604 1.190 -0.186) 1.347 4.972 ( 2.871 5.020 2.113) 6.157 5.114 ( -1.986 0.720 -0.753) 2.242 5.126 ( 0.075 -0.352 0.315) 0.478 5.170 ( 2.182 0.469 1.699) 2.804 5.198 ( 2.098 -0.186 -3.581) 4.155 5.254 ( 2.334 0.430 -2.312) 3.314 5.281 ( 0.259 1.204 2.718) 2.984 5.364 ( -2.314 -0.149 3.862) 4.505 5.410 ( -1.557 2.103 -1.193) 2.876 5.443 ( -2.878 -0.771 -2.540) 3.915 5.538 ( -0.205 1.797 2.981) 3.487 5.615 ( 1.964 2.043 -1.362) 3.144 5.646 ( 2.102 2.300 0.075) 3.117 5.686 ( 0.924 -0.416 -0.332) 1.067 5.719 ( 0.643 0.758 -0.123) 1.001 5.740 ( 0.093 -0.656 -0.398) 0.773 5.816 ( 1.540 -1.625 -0.494) 2.293 5.881 ( -0.807 1.266 -1.781) 2.329 5.921 ( -0.994 1.323 0.441) 1.712 5.946 ( -1.238 0.741 2.005) 2.470 5.995 ( -0.705 0.795 -0.987) 1.450 6.021 ( 2.020 1.839 2.037) 3.407 6.049 ( 0.680 0.592 -1.451) 1.708 6.080 ( -1.950 0.362 -0.431) 2.030 6.100 ( 2.388 1.725 0.344) 2.966 6.140 ( -1.353 0.237 1.482) 2.021 6.218 ( -0.553 -0.182 0.103) 0.591 6.252 ( 2.819 -0.645 0.037) 2.892 6.269 ( 1.245 -0.334 -0.128) 1.295 6.361 ( -1.986 -3.975 0.336) 4.457 6.507 ( 0.947 -4.690 -0.481) 4.809 6.550 ( 1.932 0.490 -1.206) 2.329 6.706 ( 1.101 0.084 -0.169) 1.117 6.723 ( -0.472 -1.308 0.748) 1.579 6.838 ( -1.455 -2.369 -0.179) 2.786 7.180 ( 6.497 7.393 -0.039) 9.842 7.372 ( 0.644 1.102 -0.131) 1.283 13.080 ( 0.279 0.710 0.102) 0.770 13.091 ( 0.308 0.288 -0.341) 0.542 15.020 ( 0.724 -6.225 0.619) 6.297 15.346 ( -4.947 -11.010 -1.541) 12.168 16.448 ( 2.346 -1.797 5.265) 6.038 16.821 ( -4.517 9.175 -0.900) 10.266 17.437 ( -1.139 2.258 1.308) 2.847 17.601 ( 1.222 7.069 -3.040) 7.791 17.860 ( 7.493 1.807 -2.804) 8.203 18.248 ( 0.329 -1.100 0.796) 1.397 18.466 ( -1.773 -4.702 0.587) 5.059 18.561 ( -2.260 -1.529 -0.010) 2.728 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -2.267 7.214 0.759) 7.600 1.207 ( 1.827 -8.818 -4.825) 10.217 1.293 ( -0.881 5.813 -3.769) 6.984 1.340 ( 0.763 -0.060 -0.272) 0.812 1.389 ( -1.601 -1.003 4.318) 4.713 1.437 ( -0.895 10.467 2.221) 10.737 1.549 ( 0.409 -6.387 0.647) 6.432 1.589 ( 1.706 3.764 2.670) 4.920 1.640 ( 1.004 -0.917 -0.698) 1.529 1.785 ( -1.628 3.348 2.138) 4.293 1.855 ( 2.431 -1.499 -1.945) 3.456 1.994 ( -1.711 -0.313 -2.267) 2.857 2.014 ( 1.669 0.028 -0.423) 1.722 2.155 ( 0.680 0.471 0.408) 0.923 2.287 ( -0.513 -0.249 -1.398) 1.510 2.420 ( 0.920 -3.870 0.755) 4.049 2.570 ( -2.288 2.303 0.467) 3.280 2.619 ( 0.180 -4.304 1.344) 4.512 2.749 ( 0.435 -0.075 -0.544) 0.701 2.773 ( 0.565 -2.145 1.846) 2.886 2.829 ( 3.142 -7.979 1.569) 8.717 2.876 ( -1.720 0.975 -2.630) 3.291 2.958 ( 0.687 -0.414 0.147) 0.815 2.984 ( -1.828 -2.183 -1.123) 3.061 3.027 ( -3.112 0.357 1.488) 3.468 3.069 ( 0.080 1.234 -2.839) 3.097 3.132 ( -3.001 0.048 -1.680) 3.440 3.163 ( -1.389 2.648 0.818) 3.100 3.232 ( 5.405 0.913 1.933) 5.812 3.335 ( 7.344 2.797 0.481) 7.874 3.388 ( 1.148 0.077 -0.786) 1.394 3.496 ( -0.449 0.180 0.873) 0.997 3.851 ( 0.639 -3.206 0.424) 3.296 3.862 ( -2.070 -0.247 -0.549) 2.156 3.880 ( -2.343 -0.328 0.060) 2.367 3.932 ( 0.925 -2.923 -0.088) 3.067 3.940 ( -1.071 2.172 -0.416) 2.457 4.025 ( -4.079 0.339 0.206) 4.099 4.072 ( -0.792 -0.846 -0.390) 1.223 4.161 ( 1.908 0.001 -0.091) 1.910 4.169 ( -1.271 2.361 1.383) 3.017 4.195 ( 1.204 0.036 -0.549) 1.323 4.217 ( 0.887 0.137 0.017) 0.897 4.310 ( 0.268 0.520 -0.635) 0.864 4.359 ( -0.442 0.787 -0.665) 1.121 4.439 ( -2.585 -1.476 0.202) 2.984 4.527 ( -3.021 -2.155 1.723) 4.091 4.550 ( -0.325 -1.397 0.308) 1.467 4.580 ( 1.616 -1.482 0.627) 2.281 4.600 ( -2.109 -1.598 0.860) 2.783 4.694 ( 1.124 -0.750 -2.220) 2.599 4.716 ( 0.642 1.017 0.282) 1.235 4.739 ( -3.717 -3.185 -1.655) 5.167 4.781 ( -0.092 1.320 0.153) 1.332 4.826 ( -0.757 1.079 -0.028) 1.318 4.870 ( 1.031 2.563 -1.550) 3.167 4.901 ( 0.639 -0.684 1.556) 1.816 4.911 ( 1.491 3.305 2.140) 4.210 4.946 ( 0.138 -0.851 -0.491) 0.992 4.956 ( 4.275 0.574 -1.688) 4.633 5.112 ( -0.647 -1.850 -0.072) 1.961 5.139 ( 0.950 -0.120 1.649) 1.907 5.180 ( 0.471 1.005 1.079) 1.548 5.201 ( 1.418 1.180 -2.175) 2.852 5.226 ( 0.064 3.219 0.840) 3.328 5.284 ( 0.432 0.490 -0.593) 0.882 5.356 ( -2.768 0.546 0.835) 2.943 5.368 ( -3.193 -0.946 -0.215) 3.337 5.396 ( -2.827 -0.609 -0.808) 3.002 5.555 ( 3.640 0.284 1.383) 3.904 5.601 ( 0.816 0.837 -0.674) 1.349 5.638 ( 1.868 1.194 0.188) 2.225 5.690 ( 0.315 0.335 0.101) 0.471 5.715 ( 0.362 0.634 0.271) 0.779 5.752 ( 0.611 -0.479 -1.477) 1.669 5.841 ( -1.543 0.878 -0.082) 1.777 5.852 ( -0.818 -0.943 -0.649) 1.407 5.891 ( -0.593 1.053 0.946) 1.534 5.922 ( -1.009 0.370 0.298) 1.115 5.981 ( -0.571 0.096 -0.939) 1.103 6.005 ( 1.248 1.772 0.810) 2.314 6.043 ( -0.755 0.449 -0.441) 0.983 6.064 ( -0.278 0.539 -0.658) 0.894 6.096 ( 1.043 0.061 0.187) 1.061 6.144 ( -0.230 -0.971 1.407) 1.725 6.206 ( -0.841 0.577 0.478) 1.126 6.266 ( 0.967 1.395 -1.768) 2.451 6.280 ( 1.533 0.442 0.648) 1.722 6.402 ( -2.748 -3.953 0.941) 4.905 6.547 ( 1.880 2.015 -0.188) 2.762 6.579 ( 3.134 -1.531 -1.393) 3.756 6.699 ( 1.677 2.021 0.048) 2.627 6.747 ( -1.499 -1.614 0.768) 2.333 6.834 ( -4.499 -1.008 -0.067) 4.611 7.138 ( 6.177 5.134 0.138) 8.034 7.347 ( -2.265 0.951 -0.026) 2.456 13.073 ( 0.210 0.393 0.115) 0.460 13.088 ( -0.028 0.208 -0.130) 0.247 15.126 ( 3.964 -3.095 0.208) 5.033 15.423 ( -6.087 -5.310 -0.208) 8.080 16.532 ( 2.852 -0.455 0.227) 2.897 16.647 ( -2.839 2.346 0.320) 3.697 17.386 ( -1.679 1.528 0.464) 2.317 17.517 ( 2.182 4.445 -1.046) 5.061 17.937 ( 8.304 -0.091 -1.673) 8.471 18.263 ( -1.484 -0.571 2.983) 3.380 18.496 ( -3.530 -2.141 -0.925) 4.231 18.551 ( -1.364 -0.468 -0.321) 1.478 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -9.006 14.765 1.635) 17.372 1.070 ( -4.260 9.732 -1.751) 10.767 1.155 ( -2.886 18.382 2.854) 18.825 1.243 ( 0.306 3.983 -0.033) 3.995 1.421 ( -3.580 3.203 -1.871) 5.155 1.473 ( 1.663 -3.918 3.406) 5.451 1.494 ( 0.548 -4.902 -3.502) 6.049 1.548 ( -1.382 18.461 -1.165) 18.549 1.690 ( 2.000 -3.897 -0.604) 4.421 1.738 ( -1.379 -4.825 1.213) 5.162 1.909 ( 2.894 -1.599 0.682) 3.376 2.000 ( 0.099 -1.865 -1.046) 2.140 2.071 ( 1.061 -4.675 0.884) 4.875 2.147 ( -0.322 0.085 -1.062) 1.113 2.310 ( 1.619 -1.179 0.561) 2.080 2.492 ( 1.421 -1.092 0.752) 1.943 2.547 ( -1.596 -2.718 1.142) 3.353 2.657 ( -2.960 7.622 -0.851) 8.221 2.715 ( 0.783 -3.386 0.602) 3.527 2.779 ( 2.215 4.105 -2.830) 5.456 2.815 ( 1.259 3.439 -0.214) 3.668 2.938 ( 0.589 1.694 -0.987) 2.047 2.940 ( 0.031 0.602 0.190) 0.632 2.997 ( -1.683 -3.877 4.130) 5.909 3.005 ( -1.748 1.577 2.725) 3.601 3.062 ( 1.638 -4.231 -1.261) 4.709 3.144 ( -1.053 -3.095 -3.956) 5.132 3.169 ( -1.479 -1.912 0.794) 2.544 3.233 ( 3.559 3.402 1.196) 5.066 3.360 ( 1.884 1.246 -1.350) 2.631 3.410 ( 2.585 -0.362 -0.297) 2.627 3.500 ( -0.027 -1.296 1.167) 1.744 3.786 ( -0.392 4.376 -0.525) 4.424 3.844 ( -1.855 1.128 -0.391) 2.206 3.857 ( -1.829 2.311 -0.122) 2.950 3.897 ( -1.358 2.861 -0.191) 3.172 3.974 ( -2.316 0.126 2.134) 3.152 3.997 ( 0.403 -3.374 -0.731) 3.476 4.120 ( 0.899 -3.202 -1.931) 3.846 4.137 ( -0.229 0.139 1.388) 1.413 4.168 ( -0.199 0.199 -0.548) 0.616 4.231 ( 0.646 -2.248 -1.105) 2.587 4.246 ( 2.022 -0.724 1.031) 2.382 4.308 ( -1.151 -1.254 0.242) 1.719 4.366 ( 0.974 -0.852 -0.489) 1.383 4.420 ( -1.550 -0.493 -0.176) 1.637 4.552 ( 0.500 -1.254 0.037) 1.350 4.576 ( -1.748 -2.441 0.999) 3.164 4.633 ( 0.306 -3.621 1.742) 4.029 4.666 ( 4.903 -3.703 -0.017) 6.144 4.719 ( 0.584 -1.049 -0.702) 1.390 4.726 ( 0.618 -1.724 -0.772) 1.987 4.753 ( -1.587 -0.549 0.421) 1.731 4.783 ( -1.330 -0.530 -0.715) 1.600 4.794 ( -2.693 -2.602 -0.357) 3.761 4.858 ( 2.467 1.560 -2.563) 3.884 4.893 ( 0.899 -0.941 2.036) 2.417 4.920 ( -0.227 -1.204 2.339) 2.641 4.963 ( -0.762 -1.488 -1.572) 2.295 4.996 ( 3.254 -0.420 -0.600) 3.335 5.121 ( -2.640 1.593 2.471) 3.951 5.134 ( 3.147 3.188 -0.749) 4.542 5.149 ( -1.798 1.432 -0.772) 2.425 5.171 ( -1.336 0.534 1.185) 1.864 5.206 ( 3.039 0.940 -0.080) 3.182 5.277 ( 0.853 0.809 -0.534) 1.291 5.302 ( -5.612 0.272 -0.146) 5.621 5.326 ( -1.941 -0.198 -0.788) 2.104 5.459 ( 1.396 -4.420 -0.507) 4.663 5.564 ( 1.816 2.406 0.607) 3.075 5.607 ( -0.003 -0.798 0.425) 0.904 5.644 ( 2.058 0.586 -0.226) 2.152 5.697 ( -1.452 1.073 0.634) 1.913 5.707 ( 1.147 -1.715 -0.040) 2.064 5.756 ( 0.199 0.070 -1.224) 1.242 5.811 ( -0.663 0.990 1.414) 1.850 5.840 ( -2.334 -0.467 -1.653) 2.898 5.896 ( 0.305 -0.847 2.732) 2.877 5.918 ( -0.683 -0.993 -2.219) 2.525 5.976 ( -0.667 -0.419 -0.513) 0.940 5.993 ( 0.577 0.947 0.450) 1.197 6.028 ( -1.035 -0.018 -0.063) 1.037 6.054 ( 0.401 0.460 -0.288) 0.675 6.112 ( 0.412 -0.534 0.222) 0.710 6.162 ( -0.112 -0.988 0.688) 1.209 6.188 ( 0.402 1.221 0.646) 1.439 6.238 ( -0.771 1.481 -1.472) 2.226 6.277 ( 0.611 1.353 0.236) 1.503 6.435 ( -1.577 -2.522 0.420) 3.004 6.515 ( 1.235 3.889 0.079) 4.082 6.634 ( 6.216 0.278 -1.034) 6.308 6.680 ( 0.642 1.538 0.276) 1.689 6.731 ( -1.258 1.641 0.231) 2.081 6.792 ( -7.909 -2.024 0.202) 8.166 7.138 ( 6.616 3.183 0.337) 7.350 7.292 ( -4.719 1.344 -0.061) 4.907 13.071 ( 0.105 0.061 0.084) 0.148 13.085 ( -0.143 0.047 0.039) 0.156 15.188 ( 5.590 2.325 -0.359) 6.065 15.412 ( -5.622 -1.695 0.803) 5.927 16.423 ( -1.030 7.576 -1.499) 7.792 16.800 ( 2.803 -14.011 -0.550) 14.299 17.371 ( -2.266 -2.221 1.490) 3.505 17.486 ( 1.194 1.562 -0.447) 2.016 18.009 ( 9.994 3.089 -1.819) 10.617 18.241 ( -5.025 -0.891 5.180) 7.272 18.472 ( -3.465 0.137 -3.010) 4.592 18.544 ( -0.033 1.012 0.089) 1.016 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -0.000 15.979 -0.000) 15.979 0.786 ( -0.000 22.726 -0.000) 22.726 0.911 ( -0.000 6.331 -0.000) 6.331 1.098 ( -0.000 28.025 -0.000) 28.025 1.255 ( 0.000 -1.238 0.000) 1.238 1.300 ( -0.000 4.935 -0.000) 4.935 1.443 ( -0.000 5.435 -0.000) 5.435 1.669 ( 0.000 -10.277 0.000) 10.277 1.761 ( 0.000 -2.898 0.000) 2.898 1.797 ( 0.000 -3.143 0.000) 3.143 1.927 ( -0.000 2.196 -0.000) 2.196 2.038 ( 0.000 -1.943 0.000) 1.943 2.127 ( -0.000 1.185 -0.000) 1.185 2.165 ( 0.000 -3.581 0.000) 3.581 2.345 ( 0.000 -1.370 0.000) 1.370 2.437 ( -0.000 13.536 -0.000) 13.536 2.525 ( 0.000 -3.159 0.000) 3.159 2.554 ( -0.000 3.427 -0.000) 3.427 2.737 ( 0.000 -2.052 0.000) 2.052 2.744 ( -0.000 2.165 -0.000) 2.165 2.823 ( 0.000 -3.681 0.000) 3.681 2.934 ( -0.000 2.973 -0.000) 2.973 2.944 ( 0.000 -1.554 0.000) 1.554 2.977 ( -0.000 1.772 -0.000) 1.772 2.980 ( -0.000 1.468 -0.000) 1.468 3.117 ( -0.000 5.943 -0.000) 5.943 3.124 ( -0.000 0.613 -0.000) 0.613 3.212 ( 0.000 -6.393 0.000) 6.393 3.257 ( 0.000 -3.179 0.000) 3.179 3.336 ( -0.000 1.458 -0.000) 1.458 3.452 ( 0.000 -2.460 0.000) 2.460 3.531 ( 0.000 -1.804 0.000) 1.804 3.751 ( 0.000 -0.337 0.000) 0.337 3.801 ( -0.000 1.913 -0.000) 1.913 3.804 ( -0.000 4.900 -0.000) 4.900 3.842 ( 0.000 -0.402 0.000) 0.402 3.952 ( -0.000 1.219 -0.000) 1.219 4.049 ( 0.000 -1.360 0.000) 1.360 4.121 ( -0.000 0.250 -0.000) 0.250 4.137 ( -0.000 2.490 -0.000) 2.490 4.203 ( 0.000 -4.079 0.000) 4.079 4.260 ( 0.000 -0.726 0.000) 0.726 4.266 ( 0.000 -1.279 0.000) 1.279 4.339 ( 0.000 -1.523 0.000) 1.523 4.375 ( 0.000 -0.014 0.000) 0.014 4.454 ( 0.000 -3.865 0.000) 3.865 4.571 ( 0.000 -0.852 0.000) 0.852 4.582 ( -0.000 0.824 -0.000) 0.824 4.693 ( 0.000 -2.197 0.000) 2.197 4.709 ( -0.000 1.096 -0.000) 1.096 4.762 ( 0.000 -3.287 0.000) 3.287 4.781 ( 0.000 -2.714 0.000) 2.714 4.793 ( 0.000 -3.855 0.000) 3.855 4.804 ( 0.000 -2.384 0.000) 2.384 4.819 ( 0.000 -4.757 0.000) 4.757 4.830 ( -0.000 0.929 -0.000) 0.929 4.952 ( 0.000 -1.179 0.000) 1.179 4.961 ( 0.000 -0.505 0.000) 0.505 4.985 ( 0.000 -5.127 0.000) 5.127 5.037 ( 0.000 -3.366 0.000) 3.366 5.050 ( -0.000 4.904 -0.000) 4.904 5.085 ( -0.000 2.013 -0.000) 2.013 5.131 ( 0.000 -0.178 0.000) 0.178 5.145 ( -0.000 2.112 -0.000) 2.112 5.227 ( -0.000 0.856 -0.000) 0.856 5.230 ( -0.000 1.659 -0.000) 1.659 5.309 ( 0.000 -2.507 0.000) 2.507 5.326 ( 0.000 -1.116 0.000) 1.116 5.530 ( 0.000 -2.539 0.000) 2.539 5.533 ( -0.000 1.864 -0.000) 1.864 5.633 ( 0.000 -2.282 0.000) 2.282 5.651 ( -0.000 1.702 -0.000) 1.702 5.663 ( 0.000 -0.433 0.000) 0.433 5.751 ( 0.000 -1.177 0.000) 1.177 5.752 ( -0.000 0.746 -0.000) 0.746 5.788 ( -0.000 0.941 -0.000) 0.941 5.837 ( 0.000 -0.948 0.000) 0.948 5.911 ( 0.000 -0.524 0.000) 0.524 5.942 ( 0.000 -2.604 0.000) 2.604 5.983 ( 0.000 -1.089 0.000) 1.089 5.986 ( -0.000 0.232 -0.000) 0.232 6.028 ( 0.000 -0.732 0.000) 0.732 6.056 ( 0.000 -0.312 0.000) 0.312 6.120 ( 0.000 -0.335 0.000) 0.335 6.156 ( -0.000 1.815 -0.000) 1.815 6.188 ( 0.000 -0.650 0.000) 0.650 6.211 ( -0.000 0.695 -0.000) 0.695 6.251 ( -0.000 1.955 -0.000) 1.955 6.430 ( -0.000 7.205 -0.000) 7.205 6.455 ( 0.000 -0.828 0.000) 0.828 6.659 ( -0.000 0.558 -0.000) 0.558 6.689 ( -0.000 0.453 -0.000) 0.453 6.704 ( -0.000 0.907 -0.000) 0.907 6.757 ( 0.000 -2.363 0.000) 2.363 7.144 ( -0.000 2.366 -0.000) 2.366 7.223 ( -0.000 1.887 -0.000) 1.887 13.073 ( 0.000 -0.283 0.000) 0.283 13.085 ( 0.000 -0.185 0.000) 0.185 15.133 ( -0.000 7.587 -0.000) 7.587 15.407 ( 0.000 -1.049 0.000) 1.049 16.312 ( -0.000 4.710 -0.000) 4.710 17.102 ( 0.000 -18.951 0.000) 18.951 17.416 ( 0.000 -5.019 0.000) 5.019 17.482 ( 0.000 -0.216 0.000) 0.216 17.995 ( -0.000 5.920 -0.000) 5.920 18.243 ( 0.000 -2.238 0.000) 2.238 18.419 ( -0.000 2.611 -0.000) 2.611 18.504 ( -0.000 4.085 -0.000) 4.085 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 11.111 0.000 2.878) 11.478 0.605 ( 14.034 0.000 1.362) 14.100 1.230 ( 2.779 0.000 3.586) 4.537 1.360 ( 20.700 0.000 -5.297) 21.367 1.395 ( 7.546 0.000 -2.086) 7.829 1.464 ( -1.165 -0.000 -1.203) 1.675 1.513 ( 16.445 0.000 -3.973) 16.918 1.730 ( 1.884 0.000 2.578) 3.193 1.759 ( -5.118 -0.000 2.080) 5.525 1.845 ( -7.272 -0.000 1.060) 7.349 1.928 ( -1.568 -0.000 3.256) 3.614 1.979 ( -1.726 -0.000 -0.098) 1.729 2.049 ( 1.093 0.000 -1.252) 1.662 2.085 ( 1.294 0.000 1.371) 1.885 2.191 ( 0.488 0.000 -0.819) 0.953 2.305 ( -0.804 -0.000 0.056) 0.806 2.431 ( 2.067 0.000 -0.308) 2.090 2.583 ( -2.871 -0.000 0.941) 3.021 2.703 ( 0.327 0.000 -2.104) 2.129 2.782 ( -2.068 -0.000 -4.514) 4.965 2.836 ( -0.214 -0.000 -0.144) 0.258 2.842 ( 0.951 0.000 1.976) 2.193 2.846 ( 0.682 0.000 0.410) 0.796 2.863 ( -2.757 -0.000 -2.391) 3.650 2.958 ( -0.521 -0.000 3.873) 3.908 2.969 ( 0.085 0.000 -0.764) 0.769 3.201 ( 3.926 0.000 -1.167) 4.096 3.241 ( -4.482 -0.000 2.531) 5.147 3.260 ( -0.551 -0.000 0.217) 0.592 3.406 ( 1.141 0.000 -0.760) 1.371 3.489 ( 2.027 0.000 0.632) 2.123 3.530 ( 0.268 0.000 -1.613) 1.635 3.711 ( -2.023 -0.000 -1.526) 2.534 3.734 ( -2.027 -0.000 3.811) 4.316 3.803 ( -2.505 -0.000 -3.542) 4.339 3.817 ( -3.883 -0.000 2.683) 4.720 3.989 ( 2.225 0.000 1.205) 2.530 4.102 ( -1.281 -0.000 0.471) 1.365 4.102 ( 3.198 0.000 -1.181) 3.409 4.127 ( 3.289 0.000 0.567) 3.337 4.188 ( 0.152 0.000 -1.517) 1.525 4.231 ( -4.052 -0.000 3.126) 5.117 4.306 ( -1.317 -0.000 -3.604) 3.837 4.311 ( -3.351 -0.000 -1.057) 3.514 4.403 ( -5.911 -0.000 -0.748) 5.958 4.419 ( -4.830 -0.000 1.794) 5.152 4.498 ( -1.156 -0.000 5.106) 5.236 4.502 ( -4.668 -0.000 -3.316) 5.727 4.622 ( -2.613 -0.000 1.437) 2.982 4.686 ( -1.395 -0.000 1.135) 1.798 4.707 ( -4.898 -0.000 -0.140) 4.899 4.716 ( 1.745 0.000 1.306) 2.180 4.779 ( 3.989 0.000 0.568) 4.029 4.827 ( -0.352 -0.000 -2.184) 2.213 4.841 ( -1.858 -0.000 -0.863) 2.048 4.868 ( -0.507 -0.000 0.043) 0.509 4.926 ( -0.341 -0.000 -0.989) 1.046 4.942 ( 2.169 0.000 0.273) 2.187 5.049 ( 0.741 0.000 -0.987) 1.234 5.055 ( -0.700 -0.000 1.503) 1.658 5.123 ( 1.736 0.000 3.530) 3.934 5.153 ( -1.103 -0.000 -2.257) 2.513 5.182 ( 0.221 0.000 -3.169) 3.176 5.189 ( 1.209 0.000 0.619) 1.358 5.212 ( 4.198 0.000 -3.581) 5.517 5.335 ( 0.171 0.000 4.168) 4.171 5.376 ( -1.778 -0.000 3.833) 4.226 5.389 ( -0.496 -0.000 -7.124) 7.142 5.527 ( -6.662 -0.000 -0.872) 6.719 5.566 ( -2.914 -0.000 2.799) 4.041 5.644 ( 1.760 0.000 0.824) 1.943 5.655 ( 0.949 0.000 0.438) 1.046 5.727 ( 0.812 0.000 -3.331) 3.429 5.734 ( 1.263 0.000 -0.793) 1.491 5.753 ( 3.169 0.000 2.582) 4.087 5.827 ( 3.400 0.000 -2.395) 4.159 5.907 ( -1.526 -0.000 -1.174) 1.925 5.934 ( -0.661 -0.000 1.581) 1.714 5.966 ( -0.639 -0.000 -0.241) 0.683 5.999 ( -0.162 -0.000 0.658) 0.677 6.070 ( -1.135 -0.000 0.550) 1.261 6.076 ( -1.969 -0.000 -0.137) 1.973 6.100 ( -0.486 -0.000 0.492) 0.692 6.134 ( -0.773 -0.000 4.966) 5.026 6.168 ( -0.384 -0.000 -0.085) 0.394 6.191 ( -0.713 -0.000 -0.264) 0.760 6.226 ( 2.311 0.000 0.003) 2.311 6.228 ( 4.141 0.000 -0.029) 4.141 6.292 ( 2.039 0.000 -1.419) 2.484 6.314 ( 3.821 0.000 -0.284) 3.832 6.557 ( 1.749 0.000 -2.470) 3.027 6.633 ( -3.230 -0.000 0.975) 3.374 6.776 ( 2.822 0.000 0.355) 2.844 6.781 ( 3.162 0.000 -0.368) 3.183 7.344 ( 5.163 0.000 0.984) 5.256 7.436 ( 2.153 0.000 -1.684) 2.733 13.101 ( 0.354 0.000 0.274) 0.447 13.102 ( 0.564 0.000 -0.365) 0.671 14.879 ( -0.206 -0.000 1.711) 1.723 14.994 ( 0.221 0.000 -3.483) 3.490 16.447 ( -2.284 -0.000 11.801) 12.020 17.003 ( 0.073 0.000 -7.186) 7.186 17.486 ( 0.437 0.000 2.953) 2.985 17.637 ( -0.053 -0.000 -1.040) 1.041 18.240 ( 0.851 0.000 11.608) 11.639 18.277 ( 1.610 0.000 -9.047) 9.189 18.306 ( 1.042 0.000 -7.131) 7.207 18.341 ( -0.957 -0.000 -0.146) 0.968 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 10.892 -9.610 -6.109) 15.758 0.873 ( 6.049 -15.369 7.906) 18.312 1.246 ( 4.957 1.346 1.528) 5.359 1.441 ( 0.646 0.806 -0.404) 1.108 1.449 ( 3.223 0.331 -2.340) 3.997 1.511 ( 7.413 2.454 -5.974) 9.832 1.670 ( 3.127 2.189 -2.700) 4.676 1.700 ( 2.915 -0.129 1.803) 3.430 1.730 ( -2.048 0.386 2.795) 3.487 1.779 ( -5.149 -0.284 1.533) 5.380 1.848 ( 0.913 4.829 1.092) 5.035 1.952 ( -0.099 1.000 4.293) 4.409 2.074 ( -1.033 0.911 -2.671) 3.005 2.110 ( 0.739 -2.980 -0.436) 3.101 2.209 ( 0.218 -1.498 -0.220) 1.530 2.419 ( 1.890 -9.790 5.113) 11.205 2.438 ( 3.097 1.954 -4.330) 5.671 2.551 ( -2.918 -0.454 -0.348) 2.974 2.696 ( -0.197 0.785 -1.375) 1.595 2.725 ( 0.290 3.663 -0.282) 3.685 2.755 ( -1.016 0.878 0.380) 1.396 2.842 ( -2.495 0.706 -1.624) 3.059 2.901 ( 1.661 -2.623 -0.880) 3.227 2.913 ( -1.528 -4.255 1.872) 4.893 2.995 ( 0.465 -3.037 -0.621) 3.135 2.995 ( 0.201 -2.313 0.351) 2.348 3.195 ( -4.469 0.484 1.719) 4.813 3.239 ( 5.217 -0.040 -1.981) 5.581 3.250 ( -0.010 0.943 1.078) 1.433 3.408 ( 2.267 1.352 0.013) 2.640 3.477 ( 1.155 3.569 0.432) 3.776 3.512 ( 0.097 1.387 -0.654) 1.536 3.700 ( -0.333 -2.280 -0.868) 2.462 3.738 ( -0.887 -2.713 1.498) 3.224 3.817 ( -3.519 -3.812 0.221) 5.192 3.831 ( -1.584 -3.895 0.733) 4.268 4.002 ( -0.464 0.754 0.915) 1.273 4.044 ( -0.325 2.791 -0.381) 2.836 4.115 ( -1.496 1.525 -1.025) 2.369 4.159 ( 0.348 0.493 0.474) 0.767 4.187 ( 2.457 -1.515 0.107) 2.889 4.216 ( -1.073 -0.028 -0.197) 1.091 4.286 ( -3.544 -2.114 -0.313) 4.139 4.324 ( -1.423 -0.202 -1.016) 1.760 4.337 ( -1.937 0.262 -0.210) 1.966 4.378 ( -3.958 -2.485 -0.922) 4.763 4.452 ( -3.400 1.896 2.519) 4.637 4.500 ( -2.064 -2.068 -0.571) 2.977 4.571 ( -4.540 0.896 0.746) 4.687 4.625 ( -3.281 1.760 1.967) 4.211 4.653 ( -4.059 0.763 -1.326) 4.338 4.749 ( 3.391 1.432 0.703) 3.747 4.802 ( -0.052 1.388 -0.257) 1.413 4.823 ( -0.043 0.280 -1.841) 1.863 4.858 ( 3.916 -0.990 0.519) 4.073 4.872 ( -0.221 -0.377 0.141) 0.459 4.934 ( 2.893 0.737 0.716) 3.070 4.970 ( 4.517 1.032 -0.181) 4.637 4.991 ( 0.992 2.922 0.102) 3.088 5.069 ( -0.009 2.476 0.228) 2.486 5.107 ( -0.741 0.506 0.387) 0.977 5.119 ( -2.055 1.687 -1.204) 2.919 5.203 ( 1.915 0.497 1.303) 2.369 5.205 ( 0.775 -1.337 -2.067) 2.580 5.246 ( 2.823 -0.491 -3.202) 4.297 5.325 ( -1.754 0.722 2.626) 3.240 5.354 ( -2.013 0.806 3.826) 4.398 5.379 ( -0.745 0.141 -4.319) 4.385 5.435 ( -4.944 2.293 -1.724) 5.717 5.545 ( -0.524 0.411 3.426) 3.490 5.653 ( 1.530 0.756 0.400) 1.753 5.679 ( 0.728 -0.830 1.106) 1.563 5.727 ( 1.279 0.655 -2.921) 3.255 5.730 ( -0.820 0.355 -0.823) 1.215 5.772 ( 4.173 3.617 0.971) 5.607 5.826 ( 2.433 0.682 -0.412) 2.560 5.886 ( -1.307 0.592 -1.372) 1.985 5.922 ( -1.744 0.444 1.328) 2.236 5.955 ( 0.100 1.115 -0.026) 1.120 5.993 ( -0.793 0.475 -0.389) 1.003 6.047 ( 0.488 0.059 -0.311) 0.581 6.066 ( -1.554 0.124 -0.722) 1.718 6.084 ( -0.252 1.716 -0.169) 1.743 6.108 ( -2.160 -0.205 3.937) 4.495 6.185 ( -0.171 -0.742 0.465) 0.893 6.191 ( 0.999 1.784 -0.381) 2.079 6.234 ( -0.290 -1.632 0.237) 1.674 6.284 ( 3.580 -0.449 -0.283) 3.619 6.342 ( 2.270 -0.146 -0.861) 2.432 6.392 ( 0.049 -7.702 -0.381) 7.711 6.566 ( 0.974 -0.021 -0.503) 1.097 6.637 ( -1.784 -3.044 0.294) 3.541 6.780 ( 3.001 1.988 0.163) 3.604 6.823 ( 1.409 -0.584 -0.122) 1.530 7.350 ( 4.188 4.970 0.326) 6.508 7.417 ( 0.961 3.278 -0.442) 3.444 13.096 ( 0.294 0.796 0.171) 0.866 13.102 ( 0.394 0.512 -0.289) 0.707 14.930 ( 1.413 -5.714 0.935) 5.960 15.094 ( -3.225 -10.819 -1.662) 11.411 16.445 ( -0.576 -0.768 5.616) 5.697 16.928 ( -1.480 6.984 -3.385) 7.901 17.476 ( 0.164 2.140 1.892) 2.861 17.648 ( 0.870 0.347 -1.540) 1.803 18.085 ( 7.069 12.061 -4.113) 14.572 18.250 ( 0.220 0.836 3.481) 3.587 18.365 ( -1.328 -4.983 1.432) 5.352 18.460 ( -3.153 -6.429 -2.465) 7.573 ======================= Grid point 18 (13/44) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 5.701 -10.412 -4.491) 12.692 1.200 ( 0.828 -17.269 4.268) 17.808 1.296 ( 4.258 5.916 0.940) 7.349 1.358 ( -0.775 3.984 -1.603) 4.363 1.422 ( -0.020 5.818 2.122) 6.193 1.455 ( -3.169 1.588 -2.951) 4.612 1.572 ( 0.031 5.532 -0.462) 5.551 1.668 ( 0.608 4.354 2.319) 4.971 1.734 ( -0.651 5.098 -0.346) 5.151 1.773 ( -1.289 -2.105 1.786) 3.047 1.865 ( 5.835 -1.865 -4.807) 7.786 1.950 ( -1.717 -0.661 4.633) 4.985 2.022 ( -3.257 0.822 -1.610) 3.725 2.153 ( 0.410 -1.358 -0.205) 1.433 2.252 ( 0.911 -2.854 -0.796) 3.100 2.423 ( 2.353 2.035 -1.223) 3.343 2.547 ( -0.839 -3.895 2.432) 4.668 2.610 ( -1.264 3.012 0.595) 3.320 2.642 ( -0.127 -8.185 0.207) 8.189 2.725 ( 1.483 -3.129 3.024) 4.597 2.789 ( -2.928 0.628 -5.320) 6.105 2.832 ( 2.998 -5.115 -1.155) 6.040 2.952 ( 0.353 -2.194 0.760) 2.348 2.954 ( -0.067 -2.056 2.442) 3.193 3.014 ( -0.281 0.793 0.799) 1.160 3.032 ( -1.359 -1.875 -3.228) 3.973 3.133 ( -3.248 1.976 0.579) 3.845 3.218 ( -0.004 3.563 -0.218) 3.570 3.301 ( 4.662 0.232 0.295) 4.677 3.421 ( 0.939 3.301 -0.370) 3.452 3.423 ( 3.564 0.417 0.454) 3.617 3.502 ( -0.090 0.100 0.537) 0.554 3.774 ( 0.905 -5.326 -1.442) 5.591 3.798 ( -1.656 -4.839 1.412) 5.305 3.830 ( -2.513 -2.025 0.924) 3.357 3.892 ( 0.049 -3.692 -0.470) 3.722 3.961 ( -0.708 2.164 0.069) 2.278 4.009 ( -1.631 1.554 -0.887) 2.422 4.057 ( -2.145 0.902 0.380) 2.358 4.192 ( 3.325 -0.080 -0.309) 3.340 4.202 ( 0.137 0.424 -0.801) 0.916 4.217 ( -0.882 3.183 1.648) 3.691 4.230 ( 0.483 0.517 -0.212) 0.739 4.315 ( -1.192 -1.149 -0.631) 1.772 4.344 ( -3.221 -2.402 0.042) 4.018 4.381 ( 0.399 1.922 -0.705) 2.086 4.450 ( -3.070 -5.250 1.596) 6.287 4.524 ( -1.400 -3.152 -0.144) 3.452 4.534 ( -0.172 -0.931 -0.420) 1.036 4.579 ( -3.050 -0.166 1.430) 3.373 4.613 ( -1.827 -0.513 -1.184) 2.236 4.738 ( 0.956 2.354 0.066) 2.541 4.768 ( -0.204 2.140 -0.018) 2.150 4.817 ( 0.953 1.209 0.217) 1.555 4.839 ( -0.791 2.020 -0.557) 2.239 4.915 ( 3.332 0.360 -0.421) 3.378 4.934 ( 1.253 3.437 0.047) 3.658 4.958 ( 1.336 0.855 0.099) 1.589 4.998 ( -0.174 4.428 2.092) 4.900 5.028 ( 5.756 1.090 -1.674) 6.093 5.061 ( -1.916 -0.830 -0.388) 2.124 5.124 ( -1.333 -1.169 0.396) 1.817 5.202 ( -0.059 1.405 -0.335) 1.446 5.222 ( 2.004 0.186 -1.006) 2.250 5.279 ( -2.109 1.112 0.232) 2.395 5.288 ( 1.152 -1.019 -0.193) 1.550 5.330 ( -1.350 0.200 3.893) 4.125 5.348 ( -1.932 0.781 -1.466) 2.548 5.364 ( -2.655 1.675 -1.941) 3.691 5.558 ( 1.019 -0.959 1.789) 2.271 5.651 ( 1.547 1.308 -0.117) 2.029 5.677 ( -0.039 1.591 -0.367) 1.633 5.714 ( 0.066 1.121 0.685) 1.316 5.727 ( 0.658 0.276 -1.171) 1.372 5.761 ( 3.597 1.455 -1.792) 4.274 5.839 ( -2.712 1.654 0.356) 3.196 5.853 ( 0.817 0.128 1.280) 1.524 5.892 ( -2.046 0.109 0.002) 2.049 5.929 ( -0.059 1.945 -0.231) 1.960 5.981 ( -0.241 0.403 -0.368) 0.597 6.042 ( -0.856 0.724 -0.157) 1.132 6.049 ( -0.001 1.779 -0.022) 1.779 6.064 ( 1.171 -0.448 -0.586) 1.384 6.116 ( -1.025 -1.743 1.594) 2.574 6.145 ( 1.278 3.937 -0.061) 4.140 6.192 ( -0.991 -0.780 0.317) 1.301 6.287 ( 0.475 -3.505 -0.143) 3.540 6.307 ( 1.512 0.530 -0.439) 1.661 6.333 ( -0.682 1.334 0.286) 1.525 6.530 ( 0.805 -7.545 -0.735) 7.623 6.574 ( 0.477 0.334 0.059) 0.585 6.676 ( -1.124 -2.874 0.159) 3.090 6.771 ( 2.340 2.672 0.345) 3.568 6.822 ( -0.768 1.125 -0.185) 1.374 7.290 ( 3.992 6.347 0.063) 7.498 7.358 ( -1.747 3.163 -0.018) 3.613 13.085 ( 0.145 0.745 0.102) 0.766 13.095 ( 0.125 0.585 -0.155) 0.618 15.081 ( 4.435 -7.663 0.551) 8.871 15.221 ( -6.137 -9.733 -0.678) 11.526 16.490 ( 0.778 -4.190 1.773) 4.616 16.759 ( -1.417 10.494 -0.900) 10.628 17.425 ( -0.309 3.680 0.509) 3.727 17.609 ( 0.390 4.393 -1.019) 4.526 18.053 ( 10.283 2.790 -3.215) 11.130 18.233 ( -4.149 0.625 4.184) 5.925 18.418 ( -2.029 -3.533 -0.305) 4.086 18.500 ( -1.913 -3.230 -0.814) 3.841 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -0.000 16.890 -0.000) 16.890 1.182 ( 0.000 -0.149 0.000) 0.149 1.267 ( -0.000 4.040 -0.000) 4.040 1.381 ( 0.000 -0.812 0.000) 0.812 1.385 ( -0.000 2.283 -0.000) 2.283 1.447 ( -0.000 0.006 -0.000) 0.006 1.520 ( -0.000 5.608 -0.000) 5.608 1.622 ( 0.000 -3.448 0.000) 3.448 1.642 ( 0.000 -1.498 0.000) 1.498 1.762 ( -0.000 5.021 -0.000) 5.021 1.925 ( -0.000 0.891 -0.000) 0.891 1.968 ( 0.000 -2.434 0.000) 2.434 1.994 ( 0.000 -2.001 0.000) 2.001 2.160 ( -0.000 0.888 -0.000) 0.888 2.299 ( 0.000 -1.678 0.000) 1.678 2.447 ( 0.000 -4.166 0.000) 4.166 2.529 ( -0.000 3.071 -0.000) 3.071 2.624 ( 0.000 -5.411 0.000) 5.411 2.728 ( -0.000 2.163 -0.000) 2.163 2.783 ( 0.000 -4.966 0.000) 4.966 2.856 ( 0.000 -7.584 0.000) 7.584 2.907 ( -0.000 1.383 -0.000) 1.383 2.975 ( -0.000 1.764 -0.000) 1.764 2.984 ( 0.000 -2.403 0.000) 2.403 3.002 ( 0.000 -1.961 0.000) 1.961 3.014 ( -0.000 1.626 -0.000) 1.626 3.110 ( 0.000 -2.014 0.000) 2.014 3.131 ( -0.000 4.812 -0.000) 4.812 3.299 ( -0.000 2.359 -0.000) 2.359 3.392 ( -0.000 1.098 -0.000) 1.098 3.466 ( 0.000 -1.879 0.000) 1.879 3.476 ( -0.000 3.240 -0.000) 3.240 3.821 ( 0.000 -0.891 0.000) 0.891 3.838 ( 0.000 -0.008 0.000) 0.008 3.868 ( 0.000 -0.904 0.000) 0.904 3.936 ( 0.000 -2.135 0.000) 2.135 3.943 ( 0.000 -1.085 0.000) 1.085 3.962 ( -0.000 2.345 -0.000) 2.345 4.059 ( 0.000 -2.283 0.000) 2.283 4.150 ( -0.000 1.519 -0.000) 1.519 4.180 ( -0.000 1.196 -0.000) 1.196 4.222 ( -0.000 0.448 -0.000) 0.448 4.259 ( 0.000 -1.204 0.000) 1.204 4.280 ( -0.000 0.691 -0.000) 0.691 4.371 ( -0.000 0.545 -0.000) 0.545 4.392 ( 0.000 -2.538 0.000) 2.538 4.482 ( 0.000 -3.702 0.000) 3.702 4.563 ( 0.000 -0.416 0.000) 0.416 4.566 ( 0.000 -3.387 0.000) 3.387 4.635 ( 0.000 -3.347 0.000) 3.347 4.642 ( 0.000 -7.725 0.000) 7.725 4.715 ( -0.000 0.556 -0.000) 0.556 4.731 ( -0.000 1.706 -0.000) 1.706 4.783 ( -0.000 2.430 -0.000) 2.430 4.808 ( -0.000 1.859 -0.000) 1.859 4.873 ( -0.000 2.488 -0.000) 2.488 4.920 ( -0.000 1.163 -0.000) 1.163 4.947 ( -0.000 1.821 -0.000) 1.821 4.950 ( -0.000 0.969 -0.000) 0.969 5.037 ( -0.000 1.880 -0.000) 1.880 5.104 ( 0.000 -4.111 0.000) 4.111 5.118 ( -0.000 0.130 -0.000) 0.130 5.168 ( -0.000 2.007 -0.000) 2.007 5.217 ( -0.000 2.387 -0.000) 2.387 5.247 ( -0.000 0.628 -0.000) 0.628 5.301 ( -0.000 3.243 -0.000) 3.243 5.304 ( -0.000 1.164 -0.000) 1.164 5.310 ( -0.000 0.323 -0.000) 0.323 5.381 ( 0.000 -4.879 0.000) 4.879 5.589 ( 0.000 -1.544 0.000) 1.544 5.629 ( -0.000 3.150 -0.000) 3.150 5.665 ( 0.000 -0.703 0.000) 0.703 5.691 ( -0.000 1.421 -0.000) 1.421 5.714 ( -0.000 1.441 -0.000) 1.441 5.769 ( -0.000 1.563 -0.000) 1.563 5.798 ( 0.000 -1.402 0.000) 1.402 5.846 ( -0.000 1.902 -0.000) 1.902 5.890 ( 0.000 -0.772 0.000) 0.772 5.904 ( -0.000 0.363 -0.000) 0.363 5.973 ( -0.000 0.268 -0.000) 0.268 6.020 ( -0.000 1.758 -0.000) 1.758 6.027 ( -0.000 0.587 -0.000) 0.587 6.070 ( -0.000 0.796 -0.000) 0.796 6.110 ( -0.000 0.579 -0.000) 0.579 6.140 ( 0.000 -1.499 0.000) 1.499 6.196 ( 0.000 -0.264 0.000) 0.264 6.275 ( -0.000 3.041 -0.000) 3.041 6.301 ( -0.000 1.057 -0.000) 1.057 6.370 ( 0.000 -4.327 0.000) 4.327 6.561 ( -0.000 1.449 -0.000) 1.449 6.645 ( 0.000 -5.162 0.000) 5.162 6.697 ( 0.000 -0.754 0.000) 0.754 6.733 ( -0.000 3.395 -0.000) 3.395 6.779 ( -0.000 2.787 -0.000) 2.787 7.236 ( -0.000 3.689 -0.000) 3.689 7.291 ( -0.000 2.579 -0.000) 2.579 13.076 ( -0.000 0.407 -0.000) 0.407 13.087 ( -0.000 0.378 -0.000) 0.378 15.223 ( 0.000 -3.388 0.000) 3.388 15.300 ( 0.000 -6.136 0.000) 6.136 16.571 ( -0.000 10.420 -0.000) 10.420 16.610 ( 0.000 -9.529 0.000) 9.529 17.369 ( -0.000 2.301 -0.000) 2.301 17.538 ( -0.000 3.888 -0.000) 3.888 18.143 ( -0.000 3.223 -0.000) 3.223 18.147 ( 0.000 -2.683 0.000) 2.683 18.450 ( 0.000 -1.431 0.000) 1.431 18.534 ( 0.000 -1.732 0.000) 1.732 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 4.974 0.000 1.194) 5.115 0.847 ( 7.379 0.000 1.638) 7.558 1.300 ( 2.590 0.000 0.602) 2.659 1.438 ( -0.395 -0.000 -3.702) 3.723 1.481 ( 3.477 0.000 2.061) 4.041 1.550 ( -2.370 -0.000 -4.689) 5.254 1.633 ( -0.626 -0.000 -1.034) 1.208 1.714 ( -3.836 -0.000 0.461) 3.864 1.770 ( 5.020 0.000 2.430) 5.577 1.843 ( 5.079 0.000 0.914) 5.161 1.864 ( -3.578 -0.000 1.890) 4.047 1.949 ( -1.143 -0.000 -0.683) 1.331 2.066 ( 0.633 0.000 -0.752) 0.983 2.081 ( -0.751 -0.000 0.129) 0.762 2.280 ( 6.165 0.000 2.726) 6.741 2.316 ( 0.771 0.000 0.443) 0.889 2.494 ( -5.484 -0.000 -0.684) 5.527 2.508 ( 4.231 0.000 -1.998) 4.679 2.710 ( 0.472 0.000 0.153) 0.496 2.734 ( -1.166 -0.000 -2.208) 2.497 2.812 ( -0.060 -0.000 -2.415) 2.415 2.822 ( -1.469 -0.000 0.785) 1.665 2.825 ( -1.251 -0.000 1.388) 1.868 2.898 ( 1.027 0.000 0.982) 1.421 2.975 ( 0.839 0.000 1.170) 1.440 2.979 ( 0.919 0.000 -0.853) 1.254 3.166 ( -2.391 -0.000 1.178) 2.665 3.258 ( 0.291 0.000 -1.094) 1.132 3.265 ( 1.765 0.000 0.765) 1.924 3.431 ( 1.280 0.000 0.117) 1.285 3.522 ( -0.907 -0.000 -0.962) 1.322 3.531 ( 1.398 0.000 0.340) 1.439 3.672 ( -0.266 -0.000 -1.945) 1.963 3.708 ( -1.726 -0.000 2.581) 3.105 3.753 ( -1.178 -0.000 0.734) 1.388 3.777 ( -0.770 -0.000 -0.525) 0.933 4.007 ( -0.008 -0.000 0.840) 0.840 4.061 ( -1.666 -0.000 -0.097) 1.668 4.131 ( -3.893 -0.000 0.592) 3.938 4.158 ( 0.730 0.000 -0.044) 0.732 4.191 ( -1.301 -0.000 0.608) 1.436 4.203 ( 2.854 0.000 0.212) 2.862 4.208 ( -0.938 -0.000 -1.758) 1.993 4.272 ( -0.748 -0.000 -1.057) 1.295 4.356 ( 0.178 0.000 -1.739) 1.748 4.377 ( -0.530 -0.000 0.922) 1.064 4.432 ( -1.206 -0.000 -0.756) 1.424 4.442 ( -4.077 -0.000 1.878) 4.489 4.515 ( -6.024 -0.000 0.793) 6.076 4.600 ( -2.196 -0.000 0.799) 2.337 4.661 ( -0.059 -0.000 -0.707) 0.710 4.791 ( 1.048 0.000 -0.812) 1.326 4.804 ( -0.714 -0.000 0.331) 0.787 4.851 ( 1.699 0.000 -0.949) 1.946 4.869 ( 0.936 0.000 0.624) 1.125 4.874 ( 2.898 0.000 -0.181) 2.904 4.979 ( 3.065 0.000 2.277) 3.818 5.006 ( -0.990 -0.000 0.976) 1.390 5.032 ( 3.268 0.000 0.120) 3.271 5.080 ( 2.602 0.000 -1.808) 3.168 5.117 ( -1.916 -0.000 -1.297) 2.314 5.121 ( -1.833 -0.000 1.689) 2.493 5.178 ( 0.438 0.000 -1.939) 1.988 5.232 ( 1.681 0.000 1.017) 1.964 5.275 ( 2.347 0.000 -2.596) 3.500 5.286 ( -4.173 -0.000 -1.168) 4.333 5.352 ( -0.918 -0.000 4.023) 4.126 5.392 ( 0.655 0.000 -0.734) 0.984 5.398 ( -4.622 -0.000 -2.586) 5.296 5.556 ( 0.872 0.000 2.340) 2.497 5.678 ( 0.890 0.000 1.322) 1.594 5.682 ( 1.812 0.000 1.178) 2.161 5.723 ( -1.455 -0.000 -1.329) 1.971 5.736 ( 0.492 0.000 -1.336) 1.423 5.824 ( 1.860 0.000 2.434) 3.064 5.866 ( 0.757 0.000 -4.225) 4.293 5.874 ( -1.135 -0.000 -1.440) 1.833 5.923 ( -0.586 -0.000 2.379) 2.451 5.969 ( 0.610 0.000 -0.101) 0.619 5.997 ( 0.150 0.000 -0.111) 0.187 6.039 ( -1.169 -0.000 -0.180) 1.183 6.057 ( -0.065 -0.000 -0.842) 0.844 6.083 ( -1.392 -0.000 1.294) 1.900 6.094 ( -1.640 -0.000 1.712) 2.370 6.159 ( -0.275 -0.000 -0.024) 0.276 6.187 ( -0.116 -0.000 0.193) 0.225 6.281 ( 1.870 0.000 -0.420) 1.917 6.285 ( 1.511 0.000 -0.838) 1.727 6.319 ( 0.393 0.000 0.091) 0.403 6.374 ( 1.661 0.000 0.085) 1.664 6.576 ( 0.505 0.000 -0.603) 0.786 6.591 ( -0.960 -0.000 0.633) 1.150 6.824 ( 1.302 0.000 0.166) 1.313 6.831 ( 1.411 0.000 -0.157) 1.420 7.417 ( 1.708 0.000 0.326) 1.739 7.466 ( 0.881 0.000 -0.348) 0.947 13.107 ( 0.169 0.000 0.125) 0.210 13.110 ( 0.223 0.000 -0.152) 0.270 14.877 ( -0.211 -0.000 0.645) 0.679 14.990 ( 0.017 0.000 -0.988) 0.988 16.435 ( -0.703 -0.000 2.842) 2.927 16.978 ( -0.571 -0.000 -2.315) 2.384 17.499 ( 0.189 0.000 1.301) 1.315 17.664 ( 1.502 0.000 -0.906) 1.754 18.270 ( -0.143 -0.000 5.909) 5.911 18.288 ( 0.761 0.000 -1.723) 1.884 18.304 ( 0.149 0.000 -3.374) 3.378 18.325 ( -0.243 -0.000 -1.306) 1.328 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 -15.305 0.000) 15.305 0.931 ( 0.000 -5.102 0.000) 5.102 1.331 ( 0.000 -1.873 0.000) 1.873 1.410 ( -0.000 1.340 -0.000) 1.340 1.475 ( -0.000 4.628 -0.000) 4.628 1.534 ( -0.000 1.464 -0.000) 1.464 1.690 ( 0.000 -0.880 0.000) 0.880 1.696 ( -0.000 6.612 -0.000) 6.612 1.700 ( 0.000 -2.638 0.000) 2.638 1.783 ( -0.000 3.003 -0.000) 3.003 1.884 ( -0.000 2.231 -0.000) 2.231 1.942 ( 0.000 -1.803 0.000) 1.803 2.053 ( -0.000 3.635 -0.000) 3.635 2.119 ( 0.000 -3.142 0.000) 3.142 2.239 ( -0.000 1.517 -0.000) 1.517 2.466 ( 0.000 -9.734 0.000) 9.734 2.471 ( 0.000 -0.885 0.000) 0.885 2.504 ( -0.000 1.533 -0.000) 1.533 2.692 ( -0.000 2.715 -0.000) 2.715 2.726 ( -0.000 3.840 -0.000) 3.840 2.764 ( 0.000 -4.193 0.000) 4.193 2.793 ( -0.000 2.158 -0.000) 2.158 2.888 ( 0.000 -3.852 0.000) 3.852 2.929 ( 0.000 -2.192 0.000) 2.192 2.994 ( 0.000 -2.306 0.000) 2.306 3.011 ( 0.000 -1.340 0.000) 1.340 3.143 ( -0.000 1.301 -0.000) 1.301 3.252 ( -0.000 0.896 -0.000) 0.896 3.306 ( 0.000 -2.730 0.000) 2.730 3.437 ( -0.000 0.195 -0.000) 0.195 3.501 ( -0.000 4.046 -0.000) 4.046 3.502 ( -0.000 0.771 -0.000) 0.771 3.704 ( 0.000 -3.724 0.000) 3.724 3.718 ( 0.000 -2.718 0.000) 2.718 3.775 ( 0.000 -2.688 0.000) 2.688 3.818 ( 0.000 -4.365 0.000) 4.365 3.994 ( -0.000 1.734 -0.000) 1.734 4.033 ( -0.000 1.911 -0.000) 1.911 4.070 ( -0.000 2.608 -0.000) 2.608 4.175 ( 0.000 -2.078 0.000) 2.078 4.202 ( 0.000 -1.587 0.000) 1.587 4.215 ( 0.000 -0.741 0.000) 0.741 4.254 ( 0.000 -1.494 0.000) 1.494 4.308 ( -0.000 5.479 -0.000) 5.479 4.319 ( 0.000 -6.980 0.000) 6.980 4.348 ( -0.000 1.338 -0.000) 1.338 4.411 ( -0.000 0.846 -0.000) 0.846 4.480 ( 0.000 -0.482 0.000) 0.482 4.483 ( 0.000 -3.932 0.000) 3.932 4.575 ( -0.000 1.515 -0.000) 1.515 4.634 ( -0.000 2.371 -0.000) 2.371 4.791 ( -0.000 1.065 -0.000) 1.065 4.795 ( -0.000 2.009 -0.000) 2.009 4.824 ( -0.000 1.229 -0.000) 1.229 4.860 ( -0.000 0.144 -0.000) 0.144 4.933 ( 0.000 -1.504 0.000) 1.504 4.983 ( -0.000 1.631 -0.000) 1.631 4.991 ( -0.000 1.044 -0.000) 1.044 5.054 ( -0.000 2.959 -0.000) 2.959 5.073 ( 0.000 -1.626 0.000) 1.626 5.073 ( -0.000 3.720 -0.000) 3.720 5.101 ( -0.000 0.914 -0.000) 0.914 5.218 ( 0.000 -2.927 0.000) 2.927 5.227 ( -0.000 1.396 -0.000) 1.396 5.257 ( -0.000 0.303 -0.000) 0.303 5.281 ( -0.000 0.057 -0.000) 0.057 5.348 ( -0.000 1.196 -0.000) 1.196 5.349 ( -0.000 1.187 -0.000) 1.187 5.382 ( -0.000 1.469 -0.000) 1.469 5.562 ( -0.000 0.187 -0.000) 0.187 5.681 ( -0.000 0.960 -0.000) 0.960 5.695 ( -0.000 0.794 -0.000) 0.794 5.703 ( 0.000 -0.556 0.000) 0.556 5.736 ( -0.000 0.176 -0.000) 0.176 5.833 ( -0.000 0.896 -0.000) 0.896 5.859 ( -0.000 1.996 -0.000) 1.996 5.861 ( -0.000 0.138 -0.000) 0.138 5.881 ( -0.000 2.568 -0.000) 2.568 5.961 ( -0.000 1.390 -0.000) 1.390 5.988 ( -0.000 0.663 -0.000) 0.663 6.041 ( 0.000 -0.293 0.000) 0.293 6.059 ( 0.000 -0.157 0.000) 0.157 6.079 ( -0.000 0.964 -0.000) 0.964 6.080 ( 0.000 -1.334 0.000) 1.334 6.172 ( 0.000 -1.004 0.000) 1.004 6.214 ( 0.000 -3.415 0.000) 3.415 6.233 ( -0.000 5.048 -0.000) 5.048 6.325 ( -0.000 0.314 -0.000) 0.314 6.371 ( -0.000 1.659 -0.000) 1.659 6.383 ( 0.000 -8.891 0.000) 8.891 6.576 ( 0.000 -0.223 0.000) 0.223 6.622 ( 0.000 -3.055 0.000) 3.055 6.819 ( -0.000 1.352 -0.000) 1.352 6.833 ( -0.000 0.633 -0.000) 0.633 7.400 ( -0.000 2.891 -0.000) 2.891 7.420 ( -0.000 5.492 -0.000) 5.492 13.100 ( -0.000 0.836 -0.000) 0.836 13.106 ( -0.000 0.542 -0.000) 0.542 14.958 ( 0.000 -8.761 0.000) 8.761 15.046 ( 0.000 -6.395 0.000) 6.395 16.445 ( 0.000 -1.615 0.000) 1.615 16.908 ( -0.000 7.431 -0.000) 7.431 17.480 ( -0.000 2.524 -0.000) 2.524 17.660 ( -0.000 1.589 -0.000) 1.589 18.188 ( -0.000 6.137 -0.000) 6.137 18.239 ( -0.000 2.678 -0.000) 2.678 18.345 ( 0.000 -3.677 0.000) 3.677 18.415 ( 0.000 -5.408 0.000) 5.408 ======================= Grid point 51 (17/44) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( -8.825 -0.000 14.599) 17.059 0.511 ( -0.777 -0.000 23.084) 23.097 0.620 ( 5.953 0.000 -13.834) 15.061 0.736 ( -3.941 -0.000 32.648) 32.885 0.978 ( 1.319 0.000 -19.748) 19.792 1.345 ( -2.646 -0.000 -18.225) 18.416 1.418 ( 3.330 0.000 7.955) 8.623 1.665 ( 0.685 0.000 -9.762) 9.786 1.711 ( -2.508 -0.000 9.327) 9.658 1.886 ( 3.486 0.000 -6.241) 7.149 1.950 ( -1.107 -0.000 2.220) 2.480 1.989 ( -0.823 -0.000 -1.965) 2.131 2.040 ( 4.360 0.000 1.627) 4.654 2.076 ( -1.413 -0.000 -1.931) 2.393 2.255 ( 1.591 0.000 0.245) 1.610 2.273 ( -3.885 -0.000 -2.637) 4.695 2.535 ( 6.288 0.000 1.336) 6.428 2.583 ( -4.283 -0.000 -2.972) 5.213 2.729 ( -5.671 -0.000 4.570) 7.284 2.796 ( 3.986 0.000 0.091) 3.987 2.828 ( 1.400 0.000 0.995) 1.717 2.885 ( -1.583 -0.000 -0.233) 1.600 2.906 ( -4.633 -0.000 -0.196) 4.637 2.942 ( 4.185 0.000 -2.223) 4.739 3.013 ( 0.722 0.000 6.689) 6.728 3.107 ( -1.013 -0.000 4.665) 4.773 3.146 ( -2.038 -0.000 3.138) 3.741 3.250 ( 1.913 0.000 -4.516) 4.904 3.285 ( 0.079 0.000 -0.161) 0.179 3.353 ( -0.023 -0.000 -2.566) 2.566 3.473 ( 0.589 0.000 2.543) 2.610 3.546 ( -0.454 -0.000 -3.270) 3.301 3.715 ( 2.372 0.000 0.715) 2.477 3.761 ( -2.301 -0.000 -3.955) 4.576 3.878 ( -5.396 -0.000 5.304) 7.566 3.903 ( 2.766 0.000 4.214) 5.041 3.982 ( -2.912 -0.000 -3.282) 4.387 3.998 ( 2.534 0.000 -2.809) 3.783 4.084 ( -0.321 -0.000 1.609) 1.641 4.113 ( -0.389 -0.000 -1.656) 1.701 4.225 ( 0.234 0.000 0.747) 0.783 4.255 ( 1.670 0.000 -1.706) 2.387 4.289 ( -2.029 -0.000 0.588) 2.113 4.302 ( 1.161 0.000 -0.831) 1.428 4.461 ( 0.443 0.000 3.608) 3.635 4.535 ( -0.597 -0.000 -3.369) 3.421 4.666 ( 2.005 0.000 0.431) 2.051 4.672 ( -0.939 -0.000 0.988) 1.363 4.708 ( -0.246 -0.000 0.320) 0.404 4.712 ( -1.876 -0.000 -0.482) 1.937 4.741 ( 0.618 0.000 -2.392) 2.471 4.749 ( 6.460 0.000 -2.864) 7.067 4.800 ( -2.941 -0.000 0.466) 2.978 4.839 ( 3.904 0.000 -2.218) 4.490 4.937 ( -3.682 -0.000 3.587) 5.140 4.948 ( 2.150 0.000 3.788) 4.355 4.976 ( -0.125 -0.000 -0.026) 0.127 4.979 ( -1.143 -0.000 0.705) 1.343 5.032 ( -4.440 -0.000 -0.414) 4.459 5.046 ( 1.671 0.000 0.991) 1.943 5.067 ( 1.883 0.000 -1.755) 2.575 5.072 ( -0.681 -0.000 0.359) 0.770 5.134 ( -1.373 -0.000 -1.357) 1.931 5.138 ( -0.076 -0.000 -1.010) 1.013 5.209 ( 1.993 0.000 2.783) 3.423 5.234 ( -0.886 -0.000 1.014) 1.347 5.320 ( -5.241 -0.000 -1.951) 5.593 5.334 ( 4.845 0.000 -1.587) 5.099 5.492 ( -0.272 -0.000 0.906) 0.946 5.517 ( -0.446 -0.000 -2.136) 2.182 5.663 ( -0.103 -0.000 0.702) 0.709 5.677 ( 0.091 0.000 -0.619) 0.626 5.693 ( -0.535 -0.000 0.580) 0.789 5.700 ( 0.216 0.000 0.533) 0.576 5.745 ( 0.473 0.000 1.327) 1.409 5.790 ( -1.424 -0.000 -1.790) 2.287 5.881 ( 3.702 0.000 0.167) 3.706 5.903 ( -2.083 -0.000 -1.288) 2.449 6.025 ( 0.025 0.000 1.952) 1.952 6.048 ( -0.049 -0.000 0.263) 0.267 6.068 ( 1.851 0.000 0.000) 1.851 6.079 ( -0.344 -0.000 -0.412) 0.537 6.086 ( -0.352 -0.000 2.316) 2.342 6.118 ( -1.180 -0.000 0.191) 1.196 6.154 ( 2.602 0.000 -0.680) 2.689 6.165 ( 0.701 0.000 -1.776) 1.910 6.209 ( 2.381 0.000 1.141) 2.641 6.210 ( -1.788 -0.000 0.520) 1.862 6.229 ( 1.419 0.000 -0.777) 1.618 6.232 ( -1.051 -0.000 -0.649) 1.236 6.669 ( -0.154 -0.000 0.628) 0.646 6.684 ( 0.157 0.000 -0.636) 0.655 6.803 ( -1.371 -0.000 0.373) 1.420 6.811 ( -0.031 -0.000 -0.325) 0.327 7.117 ( 2.130 0.000 0.970) 2.341 7.140 ( -5.725 -0.000 -0.981) 5.809 13.087 ( -0.344 -0.000 0.076) 0.352 13.089 ( 0.346 0.000 -0.095) 0.359 14.902 ( 1.896 0.000 3.060) 3.600 14.974 ( -5.784 -0.000 -3.005) 6.518 16.959 ( -10.197 -0.000 0.352) 10.203 16.967 ( 35.270 0.000 -0.345) 35.272 17.537 ( 1.965 0.000 6.543) 6.831 17.710 ( -3.789 -0.000 -8.510) 9.315 18.179 ( 15.172 0.000 4.147) 15.728 18.255 ( -23.850 -0.000 -2.861) 24.021 18.349 ( -18.271 -0.000 0.812) 18.289 18.358 ( 2.497 0.000 -0.074) 2.498 ======================= Grid point 52 (18/44) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 11.035 -9.356 9.026) 17.053 0.481 ( 5.816 -1.063 17.757) 18.715 0.755 ( 15.417 -2.554 -12.009) 19.709 0.946 ( 5.375 -0.733 -17.391) 18.218 1.060 ( 3.037 -21.614 21.112) 30.366 1.369 ( -2.421 -5.718 1.696) 6.437 1.503 ( 5.454 -2.180 -0.131) 5.875 1.674 ( 3.153 -0.282 -10.171) 10.652 1.704 ( -2.057 -1.114 0.376) 2.369 1.813 ( 1.751 7.150 -2.993) 7.947 1.971 ( -0.285 -0.548 4.544) 4.586 2.025 ( -0.390 -3.298 -0.486) 3.357 2.062 ( -3.152 -1.365 -0.989) 3.575 2.156 ( 2.498 -4.186 -4.194) 6.431 2.229 ( -3.534 -2.879 -3.407) 5.691 2.254 ( 0.972 -0.473 0.806) 1.349 2.539 ( -2.089 0.320 -0.550) 2.183 2.601 ( 3.309 1.514 -0.046) 3.639 2.693 ( -3.278 -2.299 3.471) 5.299 2.805 ( -3.152 0.999 0.045) 3.307 2.829 ( 1.557 2.157 -2.368) 3.562 2.848 ( -2.917 0.838 -0.562) 3.087 2.890 ( -0.407 -2.342 1.145) 2.639 2.974 ( 1.778 -0.896 1.398) 2.433 3.046 ( 0.766 -1.572 4.274) 4.618 3.107 ( -1.658 -0.526 0.141) 1.745 3.137 ( -3.474 -1.425 4.368) 5.760 3.243 ( 0.518 1.950 -1.209) 2.352 3.300 ( 0.861 -1.352 -1.798) 2.409 3.310 ( 0.421 3.880 -1.015) 4.032 3.484 ( 0.185 0.044 0.018) 0.191 3.503 ( -1.638 2.779 -2.435) 4.042 3.745 ( 0.255 -0.931 -1.199) 1.539 3.776 ( 3.316 -2.482 -0.277) 4.151 3.813 ( -4.858 1.466 2.945) 5.867 3.911 ( 3.106 1.604 3.477) 4.930 3.945 ( -1.743 -1.112 0.268) 2.085 4.062 ( 1.177 -1.440 0.199) 1.870 4.094 ( 0.601 -0.439 -1.183) 1.398 4.116 ( 0.921 -1.355 -0.018) 1.639 4.216 ( -1.936 0.530 -0.768) 2.149 4.260 ( -1.064 1.496 -0.509) 1.905 4.276 ( 1.796 -0.647 -2.853) 3.433 4.307 ( 1.966 0.857 0.515) 2.205 4.456 ( 1.329 2.667 3.299) 4.446 4.510 ( -0.268 1.766 -2.133) 2.782 4.607 ( -5.802 1.700 2.883) 6.698 4.642 ( -3.050 0.308 0.854) 3.182 4.691 ( -0.675 0.237 0.327) 0.786 4.701 ( -2.538 -1.847 -1.214) 3.366 4.735 ( 0.694 0.887 -0.713) 1.332 4.748 ( -1.216 1.503 -2.467) 3.134 4.790 ( 0.873 2.160 -1.910) 3.013 4.830 ( 3.120 2.181 -2.207) 4.400 4.899 ( -1.911 1.654 3.324) 4.176 4.916 ( -1.606 4.090 0.126) 4.396 4.951 ( -0.758 3.260 -0.847) 3.452 4.974 ( -2.278 2.561 2.504) 4.245 4.992 ( -1.134 -0.066 2.617) 2.853 5.030 ( -0.730 -0.106 -0.628) 0.969 5.088 ( 1.716 3.007 -3.448) 4.886 5.106 ( -0.309 -3.337 1.235) 3.571 5.129 ( 1.502 0.144 0.575) 1.615 5.137 ( -0.180 -0.215 -0.999) 1.038 5.198 ( -0.318 0.648 -0.164) 0.740 5.268 ( 5.871 -0.743 -0.311) 5.926 5.302 ( -1.125 -1.042 -1.314) 2.020 5.377 ( 5.439 2.012 0.258) 5.804 5.501 ( -1.703 -0.893 0.564) 2.004 5.529 ( 0.639 -1.599 -1.577) 2.335 5.630 ( -0.090 2.341 0.722) 2.451 5.655 ( 0.462 2.144 -1.034) 2.425 5.692 ( 0.476 0.287 1.506) 1.605 5.717 ( -1.244 -0.885 -0.187) 1.538 5.756 ( 0.329 -0.752 1.372) 1.599 5.768 ( -1.356 0.428 -0.956) 1.713 5.868 ( -1.117 1.560 -2.443) 3.106 5.920 ( 4.446 0.114 0.312) 4.458 5.997 ( -0.974 3.256 1.220) 3.611 6.024 ( 1.182 2.013 0.185) 2.341 6.044 ( 0.858 2.473 0.014) 2.618 6.051 ( 0.945 0.498 -0.251) 1.097 6.084 ( 0.096 1.056 2.857) 3.047 6.114 ( -0.438 0.696 -0.668) 1.059 6.149 ( -0.494 -0.883 0.183) 1.028 6.191 ( -0.313 0.979 -0.565) 1.173 6.204 ( 0.623 -2.503 0.455) 2.620 6.235 ( 1.253 -0.589 0.197) 1.398 6.301 ( -0.436 -7.842 0.559) 7.874 6.366 ( 2.147 -7.010 -4.855) 8.793 6.668 ( -7.661 2.260 3.062) 8.554 6.675 ( -1.140 1.116 1.319) 2.070 6.690 ( 0.766 -0.264 -0.222) 0.840 6.834 ( 0.690 -2.356 -0.054) 2.456 7.092 ( 1.404 3.334 0.740) 3.692 7.220 ( 7.802 -2.049 -0.894) 8.117 13.079 ( 0.039 0.574 -0.047) 0.577 13.084 ( 0.381 0.696 0.063) 0.796 14.994 ( -5.023 -7.256 -0.962) 8.877 15.086 ( 3.248 -14.019 -2.129) 14.547 16.726 ( -2.622 12.782 6.992) 14.803 17.144 ( 13.481 14.774 -17.770) 26.754 17.534 ( -2.354 4.624 4.497) 6.866 17.560 ( -4.057 5.271 2.314) 7.043 17.877 ( -24.769 -6.206 6.370) 26.318 18.219 ( 5.745 2.620 3.772) 7.355 18.405 ( -1.004 -6.280 1.118) 6.457 18.507 ( 4.247 -5.853 1.408) 7.368 ======================= Grid point 53 (19/44) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 4.596 -13.702 4.211) 15.053 0.792 ( 16.597 -9.368 2.040) 19.167 0.930 ( 9.146 -6.389 -11.066) 15.714 1.095 ( 15.184 -4.776 -9.074) 18.322 1.431 ( 0.046 -4.428 6.362) 7.751 1.478 ( 0.833 -15.564 12.181) 19.782 1.532 ( 0.980 1.674 3.952) 4.403 1.671 ( 0.171 2.449 -5.339) 5.876 1.696 ( 0.588 6.232 -0.999) 6.338 1.752 ( 0.760 -3.997 -5.998) 7.248 1.932 ( -2.987 4.839 3.336) 6.593 2.028 ( -2.662 -1.484 -0.669) 3.120 2.058 ( -0.034 1.109 0.345) 1.162 2.198 ( -1.345 -2.222 0.500) 2.645 2.238 ( -2.445 -7.209 -1.573) 7.773 2.414 ( 2.554 -8.589 -4.123) 9.864 2.504 ( -1.969 0.906 2.075) 3.001 2.598 ( 2.812 0.304 2.474) 3.758 2.738 ( -2.264 2.933 -2.745) 4.611 2.747 ( 1.305 -2.335 -0.957) 2.841 2.782 ( -2.923 0.051 -1.558) 3.313 2.818 ( 0.117 0.251 -2.698) 2.712 2.939 ( 0.805 -0.633 3.862) 3.995 2.989 ( 0.765 0.312 1.787) 1.969 3.061 ( 0.467 0.823 0.925) 1.323 3.078 ( -2.703 0.923 -2.276) 3.652 3.129 ( -4.416 -1.700 4.147) 6.292 3.215 ( 0.586 2.797 -0.393) 2.885 3.273 ( 0.886 0.447 1.306) 1.640 3.321 ( -0.633 -0.582 -1.965) 2.145 3.418 ( -2.796 3.693 -2.150) 5.107 3.487 ( 0.566 -0.408 -0.596) 0.918 3.765 ( -0.749 -1.502 1.142) 2.030 3.806 ( 0.976 -4.113 0.555) 4.263 3.862 ( 2.559 -3.171 0.593) 4.117 3.923 ( 4.197 2.034 0.783) 4.729 3.953 ( -0.439 -0.474 -0.996) 1.188 4.062 ( -2.163 0.331 2.232) 3.125 4.103 ( -0.180 -0.369 0.043) 0.413 4.148 ( 0.922 -0.110 -0.736) 1.185 4.188 ( -1.021 0.211 -1.209) 1.596 4.221 ( -1.190 1.457 -0.863) 2.070 4.292 ( 2.057 2.293 -0.228) 3.089 4.304 ( 0.006 -0.138 -1.028) 1.038 4.413 ( 1.118 3.676 1.464) 4.112 4.469 ( 0.565 3.140 -1.488) 3.520 4.554 ( -3.959 -0.904 2.768) 4.915 4.615 ( -2.734 0.078 1.162) 2.971 4.652 ( -1.737 1.987 0.861) 2.776 4.697 ( -2.747 3.361 0.370) 4.357 4.710 ( -0.201 0.058 -1.000) 1.021 4.725 ( -1.396 -0.801 -2.212) 2.736 4.742 ( -1.302 -1.344 -1.717) 2.540 4.819 ( 1.440 4.643 -1.238) 5.016 4.833 ( 1.165 4.382 1.050) 4.655 4.886 ( 1.852 -0.352 -0.577) 1.971 4.895 ( -3.209 2.832 3.022) 5.239 4.926 ( -3.272 -2.168 -0.558) 3.964 4.951 ( -1.858 2.958 -0.289) 3.505 5.003 ( -0.099 1.882 0.741) 2.025 5.062 ( 2.234 1.014 -3.002) 3.877 5.137 ( 0.660 -0.152 0.828) 1.069 5.140 ( -0.675 -0.859 -0.474) 1.191 5.161 ( 0.261 -1.875 1.544) 2.443 5.188 ( 0.973 0.587 -0.314) 1.179 5.300 ( 0.806 0.420 0.391) 0.989 5.341 ( 3.751 -0.561 -2.557) 4.574 5.395 ( 4.331 1.194 0.444) 4.514 5.481 ( -2.945 0.173 1.345) 3.242 5.532 ( -0.341 1.569 -0.547) 1.696 5.605 ( -0.343 0.728 -0.516) 0.956 5.629 ( 0.292 0.886 -0.463) 1.041 5.691 ( -1.444 0.761 -0.366) 1.672 5.709 ( 0.804 0.329 1.534) 1.763 5.761 ( -0.674 -1.379 0.420) 1.591 5.776 ( 0.927 -0.584 0.734) 1.318 5.831 ( -0.438 1.303 -3.262) 3.540 5.942 ( -0.824 2.264 0.272) 2.425 5.958 ( 3.392 0.831 -0.269) 3.503 6.014 ( 0.329 0.889 0.767) 1.219 6.020 ( 0.957 0.697 0.251) 1.210 6.055 ( 1.949 1.227 0.175) 2.310 6.066 ( -1.206 0.647 2.922) 3.227 6.093 ( -0.297 0.995 -1.290) 1.656 6.163 ( -0.830 0.020 -0.236) 0.864 6.179 ( 1.284 -0.441 0.127) 1.363 6.241 ( 0.277 -1.020 -0.167) 1.070 6.267 ( 1.320 -1.403 0.952) 2.149 6.418 ( -0.947 -6.397 0.749) 6.510 6.461 ( 1.421 -3.158 -2.359) 4.191 6.566 ( -5.489 0.544 2.043) 5.882 6.677 ( 0.912 0.464 0.149) 1.034 6.718 ( 1.625 -1.220 -0.108) 2.035 6.883 ( 0.604 -2.291 -0.090) 2.371 7.052 ( 1.829 3.434 0.185) 3.895 7.308 ( 4.781 -0.889 -0.585) 4.899 13.071 ( 0.211 0.505 -0.121) 0.560 13.081 ( 0.382 0.090 0.053) 0.396 15.058 ( -4.647 -6.208 -0.918) 7.809 15.327 ( 3.326 -9.820 -1.359) 10.457 16.561 ( -0.786 5.842 5.729) 8.220 16.892 ( -1.859 13.939 -9.441) 16.938 17.431 ( 0.463 4.196 0.307) 4.232 17.513 ( 0.784 3.284 2.722) 4.337 17.844 ( -9.551 -6.970 0.992) 11.866 18.265 ( 3.595 -1.035 4.747) 6.043 18.483 ( -0.497 -3.848 -0.382) 3.898 18.577 ( 1.552 0.304 -0.403) 1.632 ======================= Grid point 54 (20/44) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 6.555 -13.666 -2.162) 15.310 1.051 ( 5.921 -5.941 -1.194) 8.472 1.156 ( 7.924 -10.082 -4.387) 13.553 1.251 ( 1.668 3.378 -3.759) 5.322 1.389 ( 3.817 2.763 -0.861) 4.790 1.494 ( -0.016 5.682 -3.949) 6.919 1.562 ( -4.032 2.862 3.645) 6.143 1.590 ( -1.994 3.411 -0.541) 3.988 1.728 ( -1.078 -4.347 4.153) 6.107 1.802 ( -2.494 -3.324 0.644) 4.205 1.851 ( 3.882 2.994 1.199) 5.047 2.016 ( -2.218 2.247 -1.340) 3.430 2.072 ( -1.243 -5.763 6.292) 8.623 2.219 ( -0.862 -0.002 4.093) 4.182 2.349 ( -0.499 -6.123 5.236) 8.072 2.453 ( -1.062 0.138 0.297) 1.111 2.513 ( 0.099 -0.893 -2.742) 2.885 2.657 ( -0.494 2.902 -1.730) 3.414 2.701 ( 2.352 -4.228 -2.158) 5.298 2.750 ( -1.431 -3.184 -1.354) 3.744 2.762 ( 2.249 4.942 -8.340) 9.952 2.831 ( 0.896 1.690 1.104) 2.208 2.939 ( -1.321 -3.888 1.333) 4.317 3.012 ( 0.001 3.227 -0.182) 3.232 3.044 ( 4.407 -1.756 1.742) 5.054 3.066 ( -1.578 -1.121 -2.216) 2.942 3.128 ( -4.850 -3.499 2.681) 6.554 3.169 ( 4.079 4.601 -0.684) 6.187 3.259 ( -6.567 2.728 -1.836) 7.344 3.270 ( 0.940 1.624 1.539) 2.427 3.369 ( -0.440 -0.348 -0.157) 0.582 3.511 ( 0.539 -0.988 0.587) 1.269 3.824 ( 1.961 -3.797 0.153) 4.276 3.896 ( 0.060 -1.074 0.899) 1.402 3.906 ( 0.970 -2.408 0.488) 2.641 3.919 ( 0.037 1.991 0.214) 2.003 3.972 ( 2.717 -2.071 -3.078) 4.599 4.015 ( -2.362 2.557 2.316) 4.181 4.107 ( 0.223 -0.501 -0.105) 0.558 4.139 ( -1.040 0.916 -0.711) 1.557 4.168 ( -1.122 0.836 0.672) 1.552 4.185 ( 0.203 1.501 -0.670) 1.656 4.259 ( -0.154 1.697 0.721) 1.850 4.307 ( -0.137 0.325 -0.249) 0.432 4.383 ( 0.340 1.038 0.807) 1.358 4.434 ( 0.536 0.683 -0.528) 1.016 4.550 ( -0.774 -0.507 0.017) 0.926 4.562 ( -2.094 1.853 -0.590) 2.857 4.613 ( 0.131 1.198 2.531) 2.803 4.651 ( 0.811 0.642 1.059) 1.480 4.707 ( -1.315 1.261 -0.222) 1.835 4.718 ( -0.870 -0.138 0.820) 1.203 4.755 ( -0.009 -0.961 -3.184) 3.326 4.796 ( -1.316 -2.078 -0.962) 2.641 4.805 ( 1.357 0.894 0.476) 1.693 4.825 ( -1.451 1.574 0.994) 2.360 4.876 ( -0.606 0.764 0.307) 1.022 4.907 ( 0.191 1.835 -2.646) 3.226 4.930 ( -0.633 0.012 -0.157) 0.652 4.986 ( -0.900 0.053 3.406) 3.523 5.052 ( 1.525 1.439 -3.233) 3.854 5.140 ( 0.480 0.226 -1.833) 1.908 5.165 ( -0.204 -1.432 -0.344) 1.487 5.183 ( 1.141 0.244 -0.107) 1.171 5.211 ( -0.100 -2.966 4.161) 5.111 5.297 ( -0.400 0.378 0.445) 0.708 5.347 ( 1.691 2.064 -2.531) 3.678 5.431 ( 1.428 0.372 -1.012) 1.790 5.455 ( 1.159 0.288 2.016) 2.343 5.494 ( -2.471 0.702 -0.055) 2.570 5.581 ( 0.057 1.330 -0.894) 1.604 5.631 ( -0.664 -0.735 0.444) 1.085 5.667 ( -0.345 0.314 -0.661) 0.809 5.717 ( 1.019 -0.068 1.176) 1.557 5.760 ( -1.068 0.394 -0.063) 1.140 5.814 ( 0.292 0.073 -2.289) 2.309 5.817 ( 1.228 -2.084 -0.062) 2.420 5.904 ( -0.981 1.196 -0.528) 1.634 5.961 ( 1.464 1.498 -0.162) 2.101 6.000 ( -0.119 0.696 1.716) 1.856 6.031 ( -0.239 0.088 2.371) 2.384 6.048 ( -0.491 -0.359 0.134) 0.622 6.058 ( 1.335 0.521 0.025) 1.433 6.076 ( -0.623 0.169 -1.395) 1.537 6.153 ( 0.186 0.469 0.317) 0.596 6.201 ( 0.680 -0.368 -0.198) 0.798 6.251 ( 0.132 -0.067 0.070) 0.164 6.296 ( 0.220 -0.783 1.411) 1.629 6.488 ( -0.791 -1.499 0.159) 1.702 6.494 ( 1.682 -0.353 1.597) 2.346 6.536 ( -2.754 -1.708 -1.104) 3.424 6.679 ( 0.510 0.215 0.192) 0.586 6.748 ( 0.782 -0.558 -0.455) 1.063 6.913 ( 0.258 -0.705 -0.035) 0.752 7.024 ( 0.910 1.365 -0.363) 1.680 7.349 ( 1.544 -0.272 -0.502) 1.646 13.067 ( 0.143 0.191 -0.128) 0.271 13.085 ( 0.172 -0.128 -0.004) 0.214 15.094 ( -1.668 -2.142 -0.627) 2.786 15.460 ( 1.328 -3.485 -0.847) 3.824 16.508 ( -0.584 1.465 -0.217) 1.592 16.701 ( -0.787 5.522 -0.948) 5.658 17.389 ( 0.688 1.380 -0.380) 1.588 17.479 ( 0.104 1.283 0.838) 1.536 17.867 ( -3.106 -3.005 0.126) 4.323 18.324 ( 2.191 -1.328 5.274) 5.863 18.523 ( -0.381 -1.670 -1.518) 2.289 18.557 ( -0.227 1.991 -1.313) 2.396 ======================= Grid point 55 (21/44) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -4.613 8.122 -3.850) 10.103 1.061 ( -5.200 6.707 -4.192) 9.466 1.175 ( -6.944 9.132 -5.927) 12.913 1.238 ( -4.688 -1.554 -3.559) 6.088 1.356 ( -4.332 -2.749 1.203) 5.270 1.447 ( 5.357 -5.706 0.595) 7.849 1.549 ( 1.323 -1.936 2.389) 3.347 1.609 ( 3.306 -1.126 0.170) 3.496 1.730 ( 0.697 8.710 6.148) 10.684 1.824 ( -1.499 -1.447 2.824) 3.510 1.835 ( 1.573 -1.483 -3.971) 4.522 1.964 ( -2.068 0.179 2.115) 2.963 2.137 ( 0.288 0.233 3.600) 3.619 2.188 ( -0.835 2.126 4.489) 5.037 2.402 ( -1.512 1.429 3.348) 3.942 2.446 ( 1.917 1.215 -0.384) 2.302 2.543 ( 3.988 -1.111 -3.575) 5.470 2.621 ( 0.064 0.326 -0.001) 0.333 2.660 ( -0.503 4.558 -3.023) 5.492 2.716 ( -2.137 1.370 -1.137) 2.782 2.769 ( 1.153 3.364 0.173) 3.561 2.849 ( 0.099 -4.831 -4.745) 6.772 2.975 ( -0.564 -0.338 1.037) 1.228 3.042 ( 3.178 -2.013 -4.349) 5.750 3.055 ( -1.529 -1.503 -2.033) 2.955 3.082 ( -2.323 4.016 0.024) 4.639 3.106 ( -3.477 -3.295 3.308) 5.822 3.174 ( 3.613 -0.682 1.448) 3.952 3.217 ( 4.437 -0.592 -0.824) 4.551 3.267 ( -0.165 -0.383 2.443) 2.478 3.376 ( 0.009 -0.681 -0.576) 0.892 3.511 ( 0.317 1.426 0.481) 1.538 3.816 ( -2.186 4.276 0.389) 4.818 3.892 ( -1.793 1.233 0.794) 2.316 3.912 ( -0.396 1.800 1.028) 2.111 3.920 ( -0.347 0.911 0.733) 1.220 3.948 ( 0.063 -1.396 -1.634) 2.150 4.060 ( 1.842 -3.451 -1.671) 4.254 4.099 ( -1.677 0.090 1.087) 2.001 4.130 ( 1.769 0.864 -0.411) 2.012 4.162 ( -0.239 -0.262 0.238) 0.427 4.188 ( 0.150 -1.373 -0.061) 1.382 4.247 ( 0.207 -0.817 1.582) 1.793 4.307 ( -0.135 -1.252 -0.663) 1.423 4.375 ( -0.920 -0.389 1.594) 1.881 4.441 ( -0.844 -0.494 -1.376) 1.688 4.557 ( 1.589 -1.990 -0.711) 2.644 4.571 ( 2.983 -0.667 -0.266) 3.068 4.613 ( 2.962 1.317 2.625) 4.171 4.665 ( 0.888 -0.211 -0.087) 0.917 4.685 ( -0.193 -1.501 0.942) 1.783 4.708 ( -1.769 1.019 1.379) 2.464 4.753 ( -1.449 -2.005 -2.822) 3.753 4.790 ( 0.166 1.473 -0.631) 1.611 4.817 ( -0.008 -0.882 0.790) 1.184 4.843 ( -1.686 -4.064 -1.438) 4.629 4.876 ( 1.661 1.411 -1.072) 2.429 4.910 ( 1.384 -3.515 -1.324) 4.003 4.932 ( 1.398 -0.232 0.177) 1.428 4.976 ( 0.155 0.880 3.269) 3.389 5.057 ( 0.046 -0.403 -2.201) 2.238 5.122 ( -0.108 1.527 -1.423) 2.090 5.162 ( 1.179 1.646 0.274) 2.043 5.192 ( -0.347 -0.383 -0.884) 1.024 5.263 ( -1.279 -1.618 3.806) 4.329 5.278 ( -1.688 0.410 -0.203) 1.749 5.322 ( -0.019 1.022 -2.414) 2.621 5.411 ( -1.487 0.652 0.933) 1.873 5.463 ( -2.696 -1.820 0.849) 3.362 5.501 ( 2.736 -0.942 -0.380) 2.919 5.578 ( 1.856 0.236 -0.716) 2.003 5.633 ( -0.128 0.010 0.275) 0.304 5.670 ( 0.539 -0.527 -0.850) 1.136 5.733 ( 0.482 -0.691 1.715) 1.911 5.743 ( -1.194 0.107 -0.661) 1.369 5.813 ( 0.224 0.305 -1.801) 1.840 5.842 ( -2.242 -0.818 -2.202) 3.247 5.895 ( 1.393 -0.735 0.224) 1.591 5.947 ( -0.306 0.595 1.102) 1.289 5.996 ( 0.057 0.213 1.720) 1.735 6.025 ( -1.321 -0.626 2.092) 2.553 6.053 ( -1.196 -0.696 -0.421) 1.446 6.056 ( -0.685 -0.160 0.267) 0.753 6.088 ( 1.557 -0.901 -1.375) 2.264 6.151 ( 1.128 0.712 0.489) 1.421 6.199 ( -0.802 0.377 -0.252) 0.921 6.249 ( -0.823 -0.149 0.330) 0.900 6.297 ( -0.636 0.658 1.428) 1.696 6.463 ( 1.782 3.740 0.911) 4.242 6.517 ( -0.689 0.376 0.892) 1.188 6.541 ( -0.051 -1.344 -1.464) 1.988 6.679 ( -0.312 -0.000 0.223) 0.384 6.746 ( -0.358 0.952 -0.329) 1.069 6.913 ( -0.208 0.688 -0.057) 0.721 7.028 ( -0.327 -1.562 -0.596) 1.704 7.349 ( -1.401 0.175 -0.538) 1.511 13.068 ( 0.027 -0.178 -0.159) 0.240 13.087 ( -0.189 -0.128 -0.121) 0.258 15.090 ( 1.734 2.671 -0.377) 3.207 15.472 ( -0.596 2.184 -1.538) 2.737 16.466 ( -1.071 2.230 2.097) 3.243 16.704 ( 1.172 -4.820 -0.896) 5.041 17.404 ( 1.284 -1.825 -1.315) 2.590 17.485 ( -1.529 -3.209 0.424) 3.580 17.871 ( 1.650 1.603 -0.033) 2.301 18.364 ( 2.512 0.218 4.523) 5.179 18.502 ( -3.213 0.908 -2.451) 4.141 18.542 ( 0.288 0.290 0.129) 0.429 ======================= Grid point 56 (22/44) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -7.873 15.040 -1.004) 17.006 0.873 ( -14.465 5.915 1.356) 15.687 0.954 ( -11.334 4.969 -9.381) 15.529 0.980 ( -7.831 8.153 -8.833) 14.347 1.383 ( -3.676 16.396 13.107) 21.311 1.512 ( -5.290 1.015 6.728) 8.618 1.558 ( 1.026 -5.245 0.913) 5.422 1.621 ( 0.327 1.322 -2.520) 2.865 1.667 ( 0.730 -4.521 0.422) 4.599 1.775 ( 0.739 2.500 -5.132) 5.756 1.943 ( 2.189 -0.714 2.937) 3.732 1.996 ( 3.195 -5.129 0.377) 6.055 2.094 ( 1.348 4.383 -2.364) 5.159 2.162 ( -0.024 1.093 2.701) 2.914 2.281 ( -0.333 9.316 -5.521) 10.834 2.412 ( 3.491 6.562 -2.646) 7.890 2.552 ( -6.175 1.753 0.528) 6.440 2.611 ( -0.612 -3.889 4.342) 5.861 2.677 ( 4.419 -0.367 0.893) 4.524 2.682 ( -0.169 -1.242 -2.707) 2.984 2.776 ( 4.470 -0.593 -0.432) 4.530 2.882 ( -1.677 -0.916 -5.256) 5.593 2.964 ( 3.567 3.284 4.712) 6.761 2.998 ( -3.561 1.963 -1.372) 4.291 3.015 ( -1.184 0.865 0.410) 1.522 3.121 ( 1.726 -1.919 -0.041) 2.581 3.184 ( 0.516 -5.756 -0.039) 5.780 3.219 ( 2.625 0.401 0.628) 2.729 3.234 ( -0.340 1.631 2.220) 2.776 3.297 ( 0.136 -2.017 -0.598) 2.108 3.402 ( 1.868 -1.833 -1.100) 2.839 3.497 ( 0.900 0.133 -1.513) 1.765 3.754 ( 0.453 1.109 1.806) 2.167 3.802 ( -1.175 4.952 0.805) 5.153 3.849 ( -3.243 1.145 0.840) 3.540 3.944 ( -3.976 -2.202 -0.108) 4.547 3.972 ( 3.938 0.901 -1.935) 4.479 4.067 ( -2.330 1.297 3.905) 4.728 4.094 ( 0.166 -0.060 -0.959) 0.975 4.139 ( -0.232 0.697 -0.672) 0.995 4.184 ( 1.492 -2.570 -0.810) 3.080 4.212 ( 0.903 -0.891 -0.656) 1.428 4.282 ( -0.073 -1.920 1.370) 2.360 4.311 ( -1.482 0.790 -2.668) 3.152 4.398 ( 0.092 -2.424 2.869) 3.757 4.457 ( -0.449 -3.807 -0.595) 3.879 4.591 ( 2.548 0.531 2.984) 3.960 4.620 ( 5.997 0.821 -1.364) 6.205 4.642 ( -1.537 1.471 2.106) 2.994 4.680 ( 2.660 -2.413 -0.543) 3.632 4.690 ( 1.117 -1.338 -1.771) 2.485 4.722 ( 0.652 0.582 0.265) 0.913 4.769 ( 1.986 -1.838 -2.223) 3.502 4.814 ( -1.471 -4.952 -0.805) 5.228 4.852 ( -1.544 -4.318 0.189) 4.590 4.866 ( 0.289 -0.583 -0.787) 1.021 4.908 ( 1.161 -0.871 0.030) 1.452 4.953 ( 4.829 0.251 0.762) 4.895 4.986 ( 0.975 -2.414 1.786) 3.157 4.998 ( 0.719 -3.807 -0.850) 3.966 5.036 ( -2.363 0.239 -3.255) 4.030 5.114 ( 0.592 -0.236 0.662) 0.919 5.139 ( 0.684 2.420 0.434) 2.552 5.182 ( -2.097 -0.292 -1.626) 2.669 5.226 ( -1.318 2.722 0.167) 3.029 5.263 ( -2.908 -0.235 2.759) 4.015 5.308 ( -1.704 -0.307 -1.220) 2.118 5.397 ( -3.528 -2.140 0.522) 4.159 5.492 ( 1.062 -1.473 0.240) 1.832 5.536 ( 1.716 -0.198 -0.504) 1.800 5.598 ( 0.926 -1.047 -0.220) 1.415 5.635 ( -0.619 -0.915 -0.600) 1.257 5.690 ( 1.632 -0.462 -0.459) 1.757 5.731 ( -1.125 -0.176 0.319) 1.182 5.760 ( 1.317 -1.327 2.295) 2.960 5.783 ( -1.252 2.407 -1.652) 3.176 5.828 ( -1.787 -1.002 -3.340) 3.918 5.937 ( 1.204 -1.008 0.442) 1.631 5.945 ( -1.273 -1.862 1.175) 2.544 5.995 ( -0.536 -0.385 1.298) 1.456 6.029 ( -0.622 -0.598 0.720) 1.124 6.045 ( -2.068 -1.084 1.006) 2.542 6.063 ( -0.791 -0.885 0.635) 1.347 6.115 ( 0.597 -0.976 -0.839) 1.419 6.158 ( 2.040 0.458 -0.076) 2.092 6.176 ( -1.062 0.849 0.233) 1.379 6.237 ( -1.880 0.031 0.266) 1.899 6.268 ( -0.860 1.865 0.962) 2.268 6.401 ( 1.612 6.218 0.559) 6.448 6.464 ( -0.709 4.623 -1.309) 4.857 6.586 ( 3.236 -2.154 0.618) 3.936 6.675 ( -0.738 -0.274 0.223) 0.818 6.719 ( -1.220 0.968 -0.133) 1.563 6.884 ( -0.980 2.021 -0.138) 2.251 7.062 ( -1.175 -3.285 -0.409) 3.513 7.313 ( -4.668 0.255 -0.938) 4.768 13.073 ( -0.118 -0.510 -0.202) 0.561 13.087 ( -0.452 -0.256 -0.279) 0.590 15.042 ( 4.312 6.771 -0.044) 8.027 15.375 ( -2.031 7.300 -4.669) 8.900 16.450 ( 1.060 -0.064 11.475) 11.524 16.847 ( 0.971 -10.593 -4.615) 11.595 17.446 ( 1.614 -1.336 -0.315) 2.118 17.569 ( -2.795 -9.183 -1.847) 9.775 17.865 ( 7.420 3.746 -0.191) 8.314 18.371 ( 1.423 2.239 -1.506) 3.050 18.458 ( -2.313 0.187 1.165) 2.596 18.525 ( -2.269 0.760 2.695) 3.604 ======================= Grid point 57 (23/44) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -10.449 6.580 12.008) 17.224 0.581 ( -19.583 6.161 11.709) 23.634 0.701 ( -8.455 5.336 -11.858) 15.510 0.943 ( 0.752 -3.556 -20.545) 20.864 1.014 ( -5.599 21.349 23.535) 32.265 1.428 ( -2.592 3.104 8.861) 9.740 1.478 ( -3.987 6.544 -8.553) 11.483 1.680 ( -0.847 -0.467 -8.721) 8.775 1.727 ( 0.320 -0.866 -0.054) 0.925 1.776 ( 1.687 -5.170 -1.679) 5.691 1.954 ( 0.856 0.206 4.758) 4.838 2.036 ( 0.022 2.934 -2.060) 3.585 2.073 ( 1.179 2.846 -0.342) 3.099 2.126 ( 2.925 7.100 -1.763) 7.879 2.192 ( 0.973 -3.261 -1.143) 3.590 2.327 ( -1.582 2.674 -4.992) 5.879 2.497 ( 1.994 1.951 3.029) 4.118 2.643 ( -3.670 -0.564 -3.101) 4.838 2.713 ( 0.966 -4.098 2.648) 4.974 2.750 ( 5.268 -0.272 2.022) 5.649 2.843 ( -1.655 2.253 -1.968) 3.419 2.860 ( 3.263 -3.612 -1.725) 5.165 2.925 ( -1.395 2.688 -0.924) 3.166 2.970 ( -1.465 2.380 2.232) 3.576 2.990 ( 2.109 0.019 4.155) 4.659 3.130 ( -0.266 1.904 2.882) 3.465 3.178 ( -1.935 1.775 4.724) 5.405 3.238 ( 1.058 -0.402 -3.523) 3.701 3.268 ( 1.898 -1.342 -1.570) 2.805 3.324 ( -1.141 -3.157 -1.028) 3.511 3.457 ( 1.928 -1.207 0.112) 2.278 3.523 ( 0.791 -2.012 -2.575) 3.362 3.729 ( 0.343 3.054 0.391) 3.098 3.784 ( -1.552 -1.543 -0.854) 2.349 3.828 ( 1.476 -2.139 1.476) 2.989 3.922 ( -5.446 -1.006 3.450) 6.525 3.978 ( 5.207 3.513 -2.193) 6.653 4.033 ( -4.102 -1.086 0.285) 4.253 4.102 ( 0.061 -0.277 -0.095) 0.299 4.105 ( -0.202 1.530 0.038) 1.543 4.231 ( 2.986 0.032 -1.651) 3.412 4.240 ( 0.676 0.064 -0.696) 0.972 4.273 ( -0.985 -1.336 -0.497) 1.733 4.303 ( -2.089 -1.075 0.043) 2.350 4.441 ( 0.006 -1.714 3.683) 4.062 4.515 ( 0.423 -2.457 -1.127) 2.736 4.608 ( 2.845 0.270 3.010) 4.151 4.653 ( 2.029 -2.250 2.929) 4.214 4.669 ( 5.863 -0.409 -2.204) 6.276 4.685 ( 1.036 3.066 0.374) 3.258 4.719 ( 0.084 -1.166 0.315) 1.210 4.744 ( 1.278 -1.350 -2.450) 3.075 4.806 ( -0.831 -1.155 -2.085) 2.524 4.835 ( -2.510 0.095 -1.932) 3.168 4.894 ( 1.855 -2.279 0.949) 3.088 4.928 ( 0.481 -5.897 0.905) 5.985 4.962 ( 2.092 -2.061 -0.495) 2.978 4.987 ( -0.947 0.553 3.346) 3.521 5.012 ( 0.806 -0.580 -2.054) 2.281 5.050 ( -0.877 -1.555 -1.135) 2.116 5.059 ( -0.193 -3.019 -0.693) 3.104 5.103 ( 0.923 2.342 0.077) 2.519 5.143 ( -0.421 -2.403 0.741) 2.550 5.152 ( -2.447 0.374 -1.254) 2.775 5.166 ( 1.052 2.452 1.041) 2.864 5.244 ( -3.512 -1.113 1.521) 3.986 5.303 ( 0.371 -0.395 -1.331) 1.437 5.390 ( -5.643 -1.778 -1.902) 6.214 5.505 ( 0.767 1.283 0.637) 1.625 5.533 ( -0.164 0.953 -1.495) 1.781 5.633 ( -0.045 -2.173 0.369) 2.205 5.654 ( -0.140 -2.081 -1.083) 2.350 5.703 ( -0.316 0.221 0.654) 0.760 5.728 ( -0.540 2.217 -1.014) 2.497 5.733 ( 0.671 -0.363 1.245) 1.460 5.801 ( -0.003 -0.803 0.271) 0.847 5.830 ( 1.405 -1.324 -1.198) 2.272 5.925 ( -2.872 -0.356 -0.229) 2.903 5.994 ( 0.862 -2.186 1.819) 2.972 6.017 ( -0.292 -3.179 0.693) 3.266 6.037 ( -0.070 -0.587 0.338) 0.681 6.047 ( -1.155 -1.246 0.398) 1.745 6.075 ( -0.321 -1.076 1.704) 2.040 6.129 ( 0.659 0.127 0.080) 0.676 6.146 ( -0.586 0.544 0.510) 0.949 6.179 ( 0.268 0.102 -0.167) 0.332 6.215 ( 0.030 1.204 -0.085) 1.208 6.229 ( -1.306 1.154 0.589) 1.840 6.294 ( 1.075 7.753 0.372) 7.836 6.352 ( -0.153 7.927 -2.817) 8.414 6.668 ( -0.268 -1.422 1.080) 1.806 6.684 ( 1.865 -0.698 0.115) 1.994 6.706 ( 3.534 -1.794 0.560) 4.003 6.835 ( -1.386 1.963 -0.092) 2.405 7.101 ( -1.051 -2.467 0.071) 2.683 7.241 ( -9.074 -0.191 -2.607) 9.443 13.081 ( -0.134 -0.617 -0.206) 0.664 13.087 ( -0.564 -0.436 -0.148) 0.728 14.960 ( 4.231 7.946 0.618) 9.023 15.173 ( -4.382 11.739 -8.948) 15.397 16.569 ( 11.587 -6.305 19.771) 23.768 17.005 ( -2.877 -7.509 -3.592) 8.807 17.492 ( 1.924 -1.738 3.371) 4.253 17.684 ( -3.244 -7.789 -6.184) 10.461 17.949 ( 14.409 -1.782 0.282) 14.521 18.322 ( -3.770 0.464 -4.931) 6.224 18.413 ( 2.206 6.816 0.642) 7.193 18.510 ( -8.938 -5.169 2.637) 10.656 ======================= Grid point 59 (24/44) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 14.088 0.000 11.740) 18.338 0.617 ( 4.749 0.000 19.640) 20.206 0.917 ( 18.211 0.000 -11.853) 21.729 0.924 ( 15.423 0.000 16.694) 22.728 0.991 ( 5.083 0.000 -15.727) 16.528 1.311 ( 5.700 0.000 -4.203) 7.082 1.563 ( 7.359 0.000 -1.420) 7.494 1.674 ( -2.269 -0.000 8.418) 8.718 1.707 ( 4.250 0.000 -8.785) 9.759 1.917 ( -0.479 -0.000 -6.497) 6.514 1.938 ( -0.840 -0.000 2.512) 2.649 1.990 ( 2.498 0.000 -0.414) 2.532 2.011 ( -3.386 -0.000 -3.449) 4.833 2.122 ( 2.254 0.000 3.174) 3.893 2.185 ( -3.330 -0.000 -5.286) 6.248 2.232 ( -4.312 -0.000 1.886) 4.707 2.543 ( 1.873 0.000 -4.786) 5.139 2.620 ( -5.570 -0.000 5.385) 7.748 2.654 ( 4.382 0.000 2.079) 4.850 2.785 ( -5.767 -0.000 -1.689) 6.009 2.838 ( -1.765 -0.000 -0.330) 1.796 2.843 ( -0.377 -0.000 3.370) 3.392 2.860 ( 2.098 0.000 -0.577) 2.176 2.983 ( -1.121 -0.000 1.637) 1.984 3.019 ( -1.377 -0.000 4.965) 5.152 3.092 ( -2.978 -0.000 5.807) 6.526 3.103 ( -0.111 -0.000 -3.083) 3.085 3.276 ( 1.268 0.000 -3.570) 3.788 3.282 ( -0.089 -0.000 1.859) 1.861 3.352 ( 0.563 0.000 -2.888) 2.943 3.482 ( 0.041 0.000 2.099) 2.099 3.504 ( -2.104 -0.000 -2.805) 3.507 3.739 ( 0.008 0.000 -3.750) 3.750 3.781 ( -3.816 -0.000 3.580) 5.232 3.798 ( 2.951 0.000 1.018) 3.122 3.891 ( -1.905 -0.000 -1.466) 2.404 3.974 ( 2.986 0.000 5.527) 6.283 4.079 ( 1.349 0.000 -4.005) 4.226 4.084 ( -0.380 -0.000 1.489) 1.536 4.108 ( 1.343 0.000 0.994) 1.671 4.197 ( -2.430 -0.000 -0.243) 2.442 4.258 ( -0.318 -0.000 -2.344) 2.366 4.288 ( 1.134 0.000 -0.106) 1.139 4.333 ( 0.791 0.000 1.558) 1.747 4.506 ( -1.648 -0.000 -2.474) 2.972 4.515 ( 4.146 0.000 2.330) 4.756 4.557 ( -6.349 -0.000 -0.329) 6.358 4.574 ( -8.199 -0.000 -1.942) 8.426 4.659 ( -1.452 -0.000 -0.209) 1.467 4.666 ( -2.396 -0.000 0.029) 2.396 4.758 ( -0.630 -0.000 -0.095) 0.638 4.758 ( 0.409 0.000 0.041) 0.411 4.798 ( -1.583 -0.000 0.024) 1.584 4.853 ( -4.040 -0.000 -3.532) 5.367 4.907 ( -1.842 -0.000 1.570) 2.421 4.932 ( -3.226 -0.000 2.600) 4.143 4.938 ( -1.979 -0.000 1.234) 2.332 4.948 ( -1.782 -0.000 1.761) 2.505 5.036 ( 0.978 0.000 -2.510) 2.694 5.047 ( 0.510 0.000 0.571) 0.766 5.104 ( 0.363 0.000 0.858) 0.931 5.107 ( -0.206 -0.000 -3.361) 3.367 5.121 ( 2.068 0.000 1.314) 2.450 5.134 ( 2.669 0.000 -0.879) 2.810 5.213 ( -0.830 -0.000 0.411) 0.926 5.245 ( 0.234 0.000 -3.881) 3.888 5.358 ( 5.553 0.000 -1.017) 5.645 5.459 ( 1.995 0.000 3.263) 3.825 5.499 ( 1.849 0.000 -0.503) 1.917 5.521 ( 3.478 0.000 -3.680) 5.063 5.661 ( -0.834 -0.000 0.111) 0.841 5.676 ( -2.842 -0.000 0.450) 2.877 5.690 ( 1.314 0.000 0.182) 1.326 5.693 ( 0.589 0.000 0.890) 1.067 5.763 ( -0.572 -0.000 -1.422) 1.533 5.764 ( 1.391 0.000 3.081) 3.381 5.878 ( 0.044 0.000 -2.910) 2.910 5.944 ( 1.432 0.000 0.153) 1.440 6.027 ( -1.944 -0.000 0.010) 1.944 6.031 ( -2.142 -0.000 1.822) 2.812 6.076 ( 4.151 0.000 0.092) 4.152 6.097 ( -0.421 -0.000 -1.979) 2.023 6.117 ( 1.219 0.000 2.842) 3.092 6.123 ( 3.203 0.000 -0.498) 3.242 6.149 ( -1.429 -0.000 -0.516) 1.519 6.176 ( -0.651 -0.000 0.689) 0.948 6.195 ( 2.641 0.000 -2.858) 3.891 6.219 ( -1.392 -0.000 0.093) 1.395 6.232 ( 1.082 0.000 -1.323) 1.709 6.309 ( 3.119 0.000 -1.543) 3.480 6.607 ( -8.703 -0.000 8.225) 11.974 6.684 ( 0.142 0.000 0.200) 0.245 6.715 ( 2.348 0.000 -0.023) 2.348 6.754 ( -1.767 -0.000 -0.314) 1.795 7.250 ( 8.565 0.000 -4.453) 9.654 7.254 ( 7.342 0.000 3.166) 7.995 13.087 ( 0.323 0.000 -0.043) 0.326 13.099 ( 0.504 0.000 0.164) 0.531 14.913 ( 0.126 0.000 -1.734) 1.739 14.947 ( 0.785 0.000 4.970) 5.032 16.807 ( -2.583 -0.000 -10.893) 11.195 17.294 ( -29.925 -0.000 16.124) 33.993 17.578 ( 2.452 0.000 2.644) 3.606 17.609 ( -3.093 -0.000 -6.191) 6.920 17.638 ( 13.182 0.000 -4.459) 13.916 18.310 ( -0.215 -0.000 1.214) 1.232 18.313 ( 0.982 0.000 0.446) 1.078 18.459 ( 2.162 0.000 9.213) 9.464 ======================= Grid point 60 (25/44) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 8.314 -1.639 14.150) 16.494 0.875 ( 14.849 -8.686 6.359) 18.341 0.958 ( 8.920 1.520 -15.739) 18.155 1.160 ( 12.454 -6.803 -10.576) 17.699 1.241 ( 9.119 -12.855 13.325) 20.639 1.428 ( 9.206 -1.710 3.666) 10.055 1.601 ( 1.242 3.345 4.033) 5.385 1.670 ( 0.543 -1.344 -4.621) 4.844 1.729 ( 3.050 1.257 -6.207) 7.029 1.815 ( -0.767 6.027 -2.122) 6.435 1.960 ( -4.072 1.414 0.908) 4.405 1.980 ( -1.001 -0.950 -0.227) 1.398 2.040 ( 1.842 -3.995 2.922) 5.281 2.131 ( -3.710 -0.426 -4.313) 5.705 2.165 ( -1.276 -0.793 -0.904) 1.753 2.274 ( 1.639 -8.993 -3.270) 9.709 2.526 ( -0.301 3.049 3.592) 4.721 2.602 ( -2.525 -2.281 1.120) 3.582 2.701 ( -0.189 1.238 -0.969) 1.584 2.733 ( 0.016 -1.420 0.339) 1.460 2.775 ( -0.121 0.958 -1.897) 2.128 2.850 ( -0.341 2.887 0.646) 2.978 2.920 ( -0.073 -4.023 3.055) 5.052 2.972 ( -2.040 -2.355 2.641) 4.084 3.045 ( -1.857 -2.363 3.446) 4.572 3.069 ( -2.431 0.097 0.514) 2.487 3.084 ( -0.328 1.472 -1.635) 2.224 3.257 ( 0.453 1.849 0.213) 1.916 3.289 ( -1.269 0.299 0.008) 1.304 3.336 ( 2.167 1.764 -1.859) 3.356 3.454 ( -1.145 3.168 -2.667) 4.297 3.486 ( 0.017 0.227 0.019) 0.229 3.736 ( -2.499 -0.346 0.633) 2.601 3.754 ( 0.124 -2.696 -0.933) 2.855 3.838 ( 0.972 -1.939 2.648) 3.423 3.914 ( -0.479 -3.167 -2.238) 3.907 4.008 ( 3.478 1.680 2.739) 4.735 4.049 ( -1.554 1.704 1.686) 2.857 4.084 ( -0.464 -1.013 -1.912) 2.212 4.152 ( 0.978 -1.703 0.013) 1.964 4.167 ( -1.325 0.776 -0.587) 1.644 4.250 ( -0.363 1.619 -1.106) 1.994 4.294 ( 0.621 -0.887 -0.417) 1.160 4.329 ( -0.359 0.774 1.121) 1.408 4.462 ( -4.109 1.675 -0.670) 4.487 4.489 ( -4.028 0.399 -0.986) 4.166 4.510 ( -8.445 -3.201 -0.682) 9.057 4.547 ( 2.633 1.517 0.964) 3.188 4.643 ( -1.853 0.448 1.312) 2.314 4.678 ( -0.584 -0.700 0.565) 1.072 4.718 ( -1.854 0.219 -3.479) 3.949 4.734 ( -1.287 3.504 -0.655) 3.790 4.753 ( -0.199 1.303 0.382) 1.373 4.832 ( -0.944 -1.661 0.704) 2.036 4.874 ( -0.745 1.496 -1.244) 2.083 4.894 ( -3.978 1.832 3.234) 5.444 4.920 ( -2.266 -0.403 1.595) 2.800 4.926 ( 0.156 2.654 0.005) 2.659 4.975 ( 0.527 3.920 -0.619) 4.003 5.058 ( 1.714 1.549 0.618) 2.391 5.105 ( 1.226 0.464 -4.577) 4.761 5.115 ( 0.805 -1.141 0.921) 1.673 5.140 ( 0.558 0.289 0.968) 1.154 5.151 ( 1.284 0.986 -0.450) 1.680 5.210 ( 0.970 0.453 0.362) 1.130 5.278 ( 0.289 -3.243 -2.893) 4.356 5.378 ( 1.728 0.601 0.186) 1.839 5.461 ( -2.007 0.597 1.534) 2.596 5.472 ( 1.356 3.740 0.192) 3.983 5.553 ( 1.753 0.174 -3.252) 3.699 5.635 ( -0.274 2.040 0.897) 2.245 5.649 ( -1.092 0.638 -0.270) 1.293 5.681 ( 0.112 0.904 0.042) 0.912 5.725 ( 1.078 -1.016 1.122) 1.858 5.747 ( 0.483 0.831 -0.558) 1.111 5.791 ( 2.919 0.098 3.373) 4.461 5.858 ( 0.460 1.859 -2.984) 3.546 5.954 ( -0.292 0.386 -0.538) 0.723 5.986 ( -1.066 0.531 1.392) 1.832 6.019 ( -1.902 -0.172 0.069) 1.911 6.055 ( -0.159 2.948 -1.015) 3.122 6.085 ( 0.529 1.599 0.248) 1.702 6.106 ( 0.905 2.021 1.539) 2.697 6.114 ( 1.970 2.094 0.526) 2.922 6.160 ( 0.951 -0.090 -1.055) 1.423 6.198 ( 1.777 -0.104 -0.119) 1.784 6.224 ( 1.229 -2.331 1.216) 2.902 6.260 ( 1.145 -0.857 -0.541) 1.529 6.299 ( 0.767 -6.751 -0.702) 6.831 6.373 ( -1.606 -5.692 -1.735) 6.164 6.553 ( -1.493 0.603 3.734) 4.067 6.693 ( -1.450 -1.939 0.355) 2.447 6.719 ( 2.524 1.444 -0.287) 2.922 6.795 ( 0.049 -3.260 0.272) 3.272 7.231 ( 7.508 7.352 -0.236) 10.511 7.348 ( 4.424 -0.081 -0.204) 4.429 13.086 ( 0.520 0.566 -0.136) 0.780 13.095 ( 0.470 0.874 0.351) 1.053 14.929 ( -0.615 -4.264 -0.580) 4.347 15.122 ( -0.719 -14.097 1.165) 14.164 16.691 ( -0.175 8.585 -2.728) 9.010 16.985 ( -16.370 6.009 6.061) 18.461 17.542 ( 1.176 5.321 -1.813) 5.744 17.591 ( -0.446 1.849 0.350) 1.934 17.728 ( 9.626 1.295 -3.062) 10.184 18.291 ( 1.380 0.391 3.076) 3.394 18.396 ( -0.182 -5.641 -0.220) 5.648 18.531 ( -2.708 -4.701 2.480) 5.965 ======================= Grid point 61 (26/44) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 8.280 -10.626 5.028) 14.379 1.068 ( 8.864 -5.546 -9.683) 14.251 1.141 ( 12.959 -2.852 1.791) 13.389 1.331 ( 4.591 0.832 -3.436) 5.795 1.486 ( 3.840 -1.456 4.368) 5.995 1.506 ( -4.344 -5.127 3.488) 7.571 1.525 ( 1.243 0.900 -0.830) 1.745 1.655 ( -3.076 5.846 -2.671) 7.126 1.695 ( 2.475 2.581 2.526) 4.378 1.729 ( -0.985 0.952 -3.816) 4.054 1.909 ( -1.076 0.291 0.658) 1.294 1.994 ( -1.122 -1.658 1.983) 2.817 2.045 ( -0.693 2.240 -1.382) 2.722 2.171 ( -0.199 -4.783 0.646) 4.831 2.242 ( 2.845 -7.273 2.665) 8.251 2.406 ( -1.397 -3.252 -1.796) 3.969 2.498 ( 1.148 -1.490 -1.275) 2.272 2.632 ( -2.223 -4.896 0.921) 5.455 2.686 ( -0.069 -0.393 0.300) 0.499 2.708 ( -0.099 2.772 -1.495) 3.151 2.793 ( -0.743 -1.788 -0.039) 1.937 2.869 ( 4.834 -0.527 0.084) 4.863 2.917 ( -2.763 1.581 2.366) 3.966 3.004 ( -1.776 -0.388 -2.554) 3.135 3.026 ( -3.964 -0.681 1.759) 4.390 3.060 ( -0.159 -1.209 1.395) 1.853 3.084 ( 2.723 -0.071 -0.094) 2.725 3.221 ( -3.800 1.077 -1.433) 4.201 3.264 ( 2.023 1.909 0.176) 2.787 3.338 ( 3.793 1.895 -0.408) 4.259 3.389 ( 0.164 2.851 -0.325) 2.874 3.491 ( 0.424 -0.989 -1.157) 1.581 3.770 ( 0.480 -4.363 1.048) 4.513 3.834 ( 0.922 -5.663 0.565) 5.766 3.880 ( -0.922 -1.935 0.728) 2.264 3.948 ( -0.705 -1.954 -3.130) 3.756 3.970 ( -0.283 3.756 0.511) 3.801 4.010 ( -2.888 1.196 2.454) 3.975 4.111 ( 0.914 -1.114 0.003) 1.441 4.141 ( -1.051 0.409 -1.056) 1.545 4.163 ( 0.015 1.407 0.286) 1.435 4.220 ( 0.621 0.928 -0.674) 1.304 4.278 ( -1.939 2.141 0.330) 2.907 4.321 ( -0.099 1.163 -0.129) 1.174 4.403 ( -2.679 0.091 1.630) 3.137 4.446 ( -1.469 1.021 -1.006) 2.053 4.509 ( -5.119 -3.657 -1.787) 6.540 4.527 ( -2.306 -1.092 0.415) 2.585 4.595 ( -3.953 0.449 0.291) 3.989 4.653 ( -0.147 0.812 2.579) 2.708 4.707 ( -0.829 0.476 0.246) 0.987 4.718 ( -0.059 0.789 0.789) 1.118 4.753 ( 1.880 -1.096 -2.776) 3.527 4.795 ( -2.394 4.347 -1.735) 5.257 4.833 ( -0.734 1.570 1.995) 2.642 4.860 ( 1.921 2.380 -0.170) 3.063 4.880 ( -0.633 -0.457 -0.285) 0.831 4.920 ( 1.456 3.267 -2.034) 4.115 4.944 ( 1.692 -0.733 3.392) 3.861 5.030 ( 1.021 4.135 0.927) 4.359 5.108 ( -1.668 0.603 -0.444) 1.829 5.118 ( 3.278 -0.869 -4.109) 5.327 5.159 ( 1.515 -0.166 0.079) 1.526 5.161 ( -0.161 -1.462 0.738) 1.646 5.213 ( 0.997 0.168 0.492) 1.124 5.311 ( 0.782 0.237 -0.291) 0.867 5.385 ( -1.207 2.274 -1.420) 2.941 5.401 ( -3.085 -1.564 -0.126) 3.461 5.455 ( -1.592 -0.047 3.108) 3.493 5.536 ( 2.009 3.396 -3.673) 5.391 5.599 ( -1.773 0.031 1.194) 2.138 5.633 ( 2.292 2.123 -0.785) 3.222 5.677 ( 0.749 0.165 -0.264) 0.811 5.733 ( 0.518 0.253 0.766) 0.959 5.751 ( -0.539 -0.057 1.066) 1.196 5.827 ( 0.969 0.328 -0.297) 1.065 5.831 ( 3.322 1.504 0.221) 3.654 5.923 ( -0.398 1.839 -0.628) 1.984 5.990 ( -0.468 -0.480 0.685) 0.959 5.998 ( -2.037 0.123 0.093) 2.043 6.020 ( -0.527 0.889 -0.224) 1.058 6.063 ( -1.935 0.705 -1.119) 2.344 6.065 ( 0.692 2.274 2.449) 3.413 6.103 ( 1.998 2.205 -0.280) 2.989 6.164 ( 0.732 0.146 -0.110) 0.755 6.215 ( 1.015 0.103 -0.385) 1.090 6.264 ( 1.146 0.629 0.966) 1.626 6.281 ( 0.383 -1.491 0.563) 1.639 6.398 ( -1.362 -5.326 2.490) 6.035 6.450 ( -0.495 -5.095 -3.115) 5.992 6.553 ( 2.312 0.800 0.949) 2.624 6.706 ( 0.514 0.302 0.075) 0.601 6.731 ( 0.549 -1.246 -0.169) 1.372 6.836 ( -1.537 -2.281 0.091) 2.752 7.176 ( 6.513 7.504 -0.199) 9.939 7.364 ( 0.862 1.039 -0.334) 1.391 13.079 ( 0.494 0.777 -0.188) 0.940 13.088 ( 0.206 0.328 0.228) 0.450 15.020 ( 1.097 -5.776 -0.582) 5.907 15.318 ( -3.665 -11.224 -0.096) 11.808 16.573 ( 1.007 5.526 1.252) 5.755 16.773 ( -5.942 6.225 -1.453) 8.728 17.457 ( 0.924 5.253 -0.353) 5.345 17.537 ( 0.501 3.999 -0.132) 4.033 17.823 ( 6.707 -2.237 0.559) 7.093 18.326 ( 1.973 -1.600 4.058) 4.788 18.466 ( -1.379 -3.369 -0.664) 3.701 18.538 ( -4.766 -1.429 -1.592) 5.224 ======================= Grid point 62 (27/44) ======================= q-point: (-0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 3.093 -6.421 -0.173) 7.129 1.153 ( 2.295 6.331 -1.207) 6.842 1.179 ( -3.827 8.974 -2.280) 10.019 1.265 ( 3.339 -1.049 -5.666) 6.659 1.363 ( -3.780 8.111 -2.277) 9.233 1.452 ( -1.494 4.893 -0.618) 5.153 1.554 ( -1.070 0.860 0.197) 1.387 1.637 ( 4.065 0.207 0.825) 4.153 1.724 ( 0.628 -7.484 1.593) 7.677 1.770 ( -0.186 -3.844 0.810) 3.932 1.904 ( -0.440 2.067 1.921) 2.856 1.946 ( -2.239 1.961 -1.270) 3.236 2.084 ( 0.372 -4.567 6.693) 8.111 2.214 ( -1.105 -0.053 2.300) 2.552 2.377 ( 0.721 -2.571 7.872) 8.313 2.429 ( 2.010 -3.773 -1.075) 4.408 2.546 ( 0.585 -0.530 -2.305) 2.437 2.652 ( 1.143 -0.292 -1.361) 1.801 2.705 ( -0.834 -3.137 -0.474) 3.281 2.721 ( -2.608 -1.252 -3.460) 4.510 2.790 ( 1.536 2.795 -4.125) 5.214 2.845 ( 1.297 3.979 0.541) 4.219 2.914 ( -0.165 -2.168 -2.368) 3.215 2.989 ( -2.018 -0.504 -2.739) 3.439 3.027 ( -0.745 -2.446 1.950) 3.216 3.045 ( -0.386 0.296 1.231) 1.324 3.130 ( -3.900 2.188 -1.884) 4.852 3.146 ( 0.313 -2.702 1.465) 3.090 3.295 ( 5.625 0.700 1.150) 5.784 3.338 ( 3.847 3.107 0.136) 4.947 3.382 ( 3.177 0.482 0.512) 3.253 3.513 ( -0.131 -0.913 -0.015) 0.923 3.852 ( -2.494 -0.506 -0.104) 2.547 3.866 ( 0.920 -1.198 0.203) 1.524 3.902 ( -3.051 1.791 1.712) 3.931 3.922 ( 0.360 -2.371 -0.260) 2.413 3.951 ( -2.426 2.053 0.979) 3.326 3.984 ( -0.736 -4.165 -2.321) 4.824 4.102 ( -1.558 0.819 1.926) 2.609 4.135 ( -0.190 -0.564 -1.720) 1.820 4.171 ( 3.457 0.441 -0.666) 3.548 4.204 ( -0.755 2.468 0.742) 2.686 4.234 ( 0.087 -1.048 0.495) 1.163 4.297 ( -0.290 0.600 0.148) 0.682 4.367 ( -2.135 1.117 1.102) 2.650 4.428 ( -2.097 -0.222 -1.104) 2.380 4.529 ( 1.614 -2.671 -1.176) 3.335 4.557 ( -1.686 -2.801 0.320) 3.285 4.596 ( -1.522 -4.612 -0.757) 4.916 4.660 ( -0.861 -1.264 4.129) 4.403 4.683 ( -2.795 0.448 1.966) 3.446 4.697 ( -0.662 -0.299 -2.060) 2.184 4.722 ( 0.601 2.396 0.113) 2.473 4.778 ( 0.112 -0.224 -1.926) 1.942 4.812 ( -0.534 1.165 0.199) 1.297 4.835 ( 1.124 2.116 -1.197) 2.678 4.885 ( 0.759 -0.668 -1.108) 1.500 4.909 ( 1.823 0.166 -0.927) 2.051 4.955 ( 3.412 3.252 0.809) 4.782 4.998 ( 0.763 0.455 4.339) 4.429 5.095 ( 1.341 0.237 -2.292) 2.666 5.154 ( 0.724 1.639 -2.292) 2.909 5.162 ( 0.416 -0.778 -2.654) 2.797 5.179 ( -0.299 -1.124 0.070) 1.165 5.232 ( 0.594 -0.897 3.057) 3.241 5.294 ( -0.212 1.758 0.882) 1.978 5.324 ( -2.829 1.385 -1.528) 3.500 5.394 ( -4.534 -1.148 1.072) 4.798 5.429 ( -0.689 0.817 2.114) 2.369 5.520 ( 2.976 0.894 -3.342) 4.563 5.603 ( -0.586 -1.499 0.450) 1.671 5.631 ( 3.237 1.361 -0.684) 3.577 5.680 ( 0.327 0.345 -0.540) 0.719 5.728 ( -1.714 0.201 -0.481) 1.791 5.741 ( 0.769 0.635 1.621) 1.904 5.813 ( -0.222 0.350 -1.758) 1.806 5.844 ( 1.323 1.834 1.065) 2.500 5.907 ( 1.506 0.140 0.025) 1.513 5.964 ( -1.652 1.439 0.197) 2.200 5.993 ( -1.740 -0.349 1.955) 2.640 6.003 ( -0.650 -0.000 0.466) 0.800 6.033 ( -1.555 0.189 -0.696) 1.714 6.055 ( 0.499 0.512 0.175) 0.736 6.093 ( 1.027 0.592 -0.458) 1.271 6.170 ( 0.793 0.123 0.059) 0.805 6.212 ( -0.314 0.519 -0.074) 0.611 6.253 ( 0.417 1.270 0.349) 1.382 6.297 ( -0.360 -0.151 0.831) 0.919 6.455 ( -1.895 -3.022 3.433) 4.951 6.511 ( 0.922 -2.093 -3.170) 3.909 6.568 ( 3.954 1.159 0.922) 4.223 6.699 ( 0.884 1.304 -0.149) 1.582 6.750 ( -0.299 -0.288 -0.514) 0.661 6.834 ( -4.533 -1.360 0.082) 4.733 7.133 ( 6.401 5.227 -0.438) 8.276 7.337 ( -2.424 1.085 -0.555) 2.713 13.073 ( 0.371 0.483 -0.168) 0.632 13.085 ( -0.186 0.148 -0.020) 0.238 15.121 ( 4.209 -2.690 -0.478) 5.018 15.406 ( -5.858 -5.299 -0.759) 7.935 16.522 ( 2.089 3.523 -0.705) 4.156 16.665 ( -2.578 0.667 0.580) 2.725 17.403 ( 0.410 1.633 1.020) 1.969 17.485 ( 0.473 2.591 -1.327) 2.950 17.925 ( 7.749 -0.650 1.037) 7.846 18.385 ( 2.473 -1.721 5.285) 6.083 18.438 ( -7.981 0.040 -3.335) 8.650 18.534 ( -0.769 -1.695 -1.000) 2.113 ======================= Grid point 63 (28/44) ======================= q-point: (-0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -10.349 12.975 4.091) 17.094 0.936 ( -2.093 12.754 -7.376) 14.881 1.043 ( -3.942 15.746 -6.060) 17.327 1.079 ( -1.938 9.404 -8.455) 12.794 1.414 ( 4.958 -6.550 1.043) 8.281 1.502 ( -2.152 -1.981 2.563) 3.889 1.549 ( 0.577 -3.400 2.007) 3.990 1.634 ( -0.459 0.247 -3.557) 3.595 1.732 ( -1.162 10.807 8.761) 13.960 1.798 ( -0.998 0.500 2.076) 2.358 1.925 ( 2.915 -4.070 0.332) 5.017 1.950 ( 2.371 -3.228 -1.907) 4.436 2.154 ( -2.400 -1.852 6.343) 7.030 2.168 ( 0.386 3.013 1.926) 3.596 2.391 ( -0.088 2.504 4.053) 4.765 2.501 ( 2.225 0.120 0.033) 2.229 2.537 ( -1.796 -2.319 -3.167) 4.317 2.585 ( -3.123 8.410 -4.324) 9.959 2.695 ( 1.681 3.268 -1.684) 4.042 2.727 ( 4.797 -1.715 -0.422) 5.112 2.794 ( -1.460 0.506 -2.161) 2.657 2.834 ( 1.935 -3.127 -4.992) 6.200 2.934 ( -1.906 -2.472 0.391) 3.146 2.984 ( -4.351 -1.253 -1.625) 4.811 3.014 ( -0.817 0.484 1.988) 2.203 3.097 ( 2.151 -4.527 -2.176) 5.464 3.145 ( 3.355 -2.156 0.698) 4.049 3.184 ( -2.303 -2.767 1.887) 4.065 3.301 ( -0.064 3.415 4.006) 5.264 3.323 ( 3.985 2.840 -1.772) 5.204 3.412 ( 3.722 0.499 0.460) 3.783 3.508 ( -1.111 0.694 -0.681) 1.477 3.788 ( 0.081 2.418 0.701) 2.519 3.847 ( -3.275 1.222 0.848) 3.597 3.864 ( -1.360 2.790 0.639) 3.169 3.889 ( -1.660 1.738 -0.858) 2.552 3.985 ( 2.585 -2.959 -0.496) 3.961 4.034 ( -3.963 -1.908 1.746) 4.732 4.095 ( 1.218 -0.953 0.342) 1.584 4.142 ( -0.759 -0.450 -1.247) 1.527 4.168 ( 0.994 0.550 1.121) 1.596 4.196 ( 1.022 -1.228 -1.037) 1.905 4.273 ( 0.876 -0.164 1.635) 1.862 4.312 ( 1.247 -0.838 -2.161) 2.632 4.356 ( -1.631 -1.856 1.801) 3.057 4.399 ( -1.459 -1.331 -1.810) 2.679 4.589 ( 0.430 -1.999 2.267) 3.053 4.621 ( 0.467 -4.259 1.896) 4.685 4.654 ( 0.654 -1.553 0.500) 1.758 4.675 ( 0.062 -0.966 1.480) 1.768 4.689 ( 1.563 -1.249 -2.601) 3.282 4.703 ( 0.248 -0.908 -2.016) 2.225 4.725 ( -0.476 -4.230 -1.373) 4.473 4.778 ( -0.837 0.734 -0.149) 1.123 4.791 ( -1.893 -2.902 0.917) 3.584 4.819 ( 0.765 0.830 -1.185) 1.636 4.899 ( -0.170 -0.323 -0.173) 0.404 4.938 ( 0.591 -2.164 -2.852) 3.628 4.967 ( 3.315 -0.487 2.628) 4.259 5.005 ( 1.093 0.453 2.284) 2.572 5.091 ( 1.466 2.644 -2.907) 4.194 5.118 ( -4.302 1.293 -1.316) 4.681 5.138 ( 0.927 0.983 0.293) 1.383 5.191 ( 0.599 1.071 -0.917) 1.532 5.234 ( -1.484 0.511 0.796) 1.760 5.263 ( -0.487 1.453 0.892) 1.773 5.296 ( 0.014 -0.115 0.104) 0.155 5.357 ( -2.604 -0.055 2.106) 3.350 5.465 ( 1.788 -2.890 0.918) 3.521 5.534 ( 0.325 -0.838 -2.234) 2.408 5.620 ( 0.145 -0.171 0.143) 0.266 5.632 ( 2.104 2.150 -0.618) 3.071 5.685 ( 0.114 -1.228 -0.775) 1.456 5.705 ( -1.998 -0.181 -0.612) 2.097 5.751 ( 0.480 -0.729 1.015) 1.339 5.802 ( -0.857 0.131 -1.939) 2.125 5.826 ( 1.787 1.552 0.936) 2.546 5.915 ( -2.361 0.576 0.041) 2.430 5.941 ( 1.820 -0.539 0.757) 2.043 5.979 ( -1.675 -0.200 1.217) 2.081 6.010 ( -0.504 -0.926 1.097) 1.521 6.020 ( -0.749 -0.256 -0.577) 0.980 6.053 ( 0.231 0.123 0.673) 0.722 6.099 ( -0.129 -0.617 -1.270) 1.418 6.177 ( 0.623 -0.046 0.081) 0.630 6.196 ( -0.552 0.642 -0.199) 0.870 6.236 ( 0.663 1.485 1.176) 2.007 6.283 ( -0.878 1.045 0.113) 1.369 6.465 ( -0.986 0.529 2.245) 2.508 6.516 ( 0.260 2.059 -1.274) 2.435 6.615 ( 6.115 -0.437 0.337) 6.140 6.685 ( 0.753 1.048 0.013) 1.290 6.728 ( -0.745 1.694 -0.388) 1.891 6.796 ( -7.650 -1.700 0.003) 7.837 7.136 ( 7.126 3.082 -0.495) 7.780 7.275 ( -5.378 1.479 -0.887) 5.648 13.071 ( 0.226 0.141 -0.136) 0.299 13.080 ( -0.400 0.042 -0.295) 0.499 15.183 ( 6.707 2.468 0.074) 7.147 15.376 ( -7.114 0.224 -2.671) 7.602 16.491 ( 1.725 2.114 6.682) 7.217 16.706 ( 0.295 -6.857 -6.244) 9.278 17.421 ( -0.857 -3.576 1.700) 4.051 17.461 ( 0.347 0.377 -1.368) 1.461 18.008 ( 10.078 1.752 1.652) 10.362 18.328 ( -11.944 -0.110 -3.103) 12.341 18.443 ( 3.334 -0.474 4.602) 5.702 18.543 ( -0.333 0.137 -0.543) 0.652 ======================= Grid point 64 (29/44) ======================= q-point: (-0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -5.058 14.065 5.746) 16.013 0.686 ( -0.792 16.886 2.020) 17.025 0.771 ( 1.244 9.056 -9.166) 12.944 0.952 ( 4.125 4.768 -17.057) 18.185 1.387 ( 0.109 15.945 13.511) 20.900 1.461 ( -1.741 8.435 13.150) 15.719 1.536 ( -2.325 0.500 0.842) 2.523 1.651 ( 2.477 -2.756 -4.293) 5.671 1.677 ( 1.186 -5.486 -2.355) 6.087 1.762 ( -0.176 3.115 -6.143) 6.890 1.968 ( -0.725 -1.316 4.052) 4.321 2.041 ( 0.941 -1.948 -1.526) 2.647 2.107 ( -2.417 1.050 0.882) 2.779 2.173 ( 2.217 0.885 -2.001) 3.115 2.297 ( 1.368 7.278 -0.986) 7.470 2.382 ( -2.666 9.476 -4.687) 10.902 2.528 ( 2.943 -0.541 1.580) 3.384 2.566 ( -3.552 -2.861 -0.267) 4.569 2.700 ( 2.327 -0.606 0.944) 2.583 2.774 ( 0.276 -1.808 -1.525) 2.382 2.807 ( 1.683 -1.475 0.675) 2.337 2.870 ( -1.407 -0.277 -4.666) 4.881 2.943 ( -3.254 0.962 0.458) 3.424 2.957 ( 1.005 -0.952 -0.245) 1.406 3.034 ( 1.337 -0.646 4.875) 5.096 3.143 ( -1.365 0.101 -1.612) 2.115 3.189 ( -1.453 0.530 1.079) 1.886 3.214 ( -0.617 -0.861 0.923) 1.405 3.248 ( 0.546 -1.485 2.512) 2.969 3.311 ( 1.662 1.587 -2.145) 3.143 3.450 ( 2.037 -1.730 0.216) 2.681 3.489 ( -1.523 -0.984 -2.944) 3.457 3.778 ( -0.673 1.660 1.400) 2.274 3.800 ( 2.353 3.451 -0.399) 4.195 3.821 ( 0.027 -0.111 2.402) 2.405 3.857 ( -1.710 -0.920 0.078) 1.943 3.994 ( -3.911 0.889 2.967) 4.989 4.048 ( 3.527 -0.730 -1.182) 3.791 4.108 ( -0.208 0.834 0.216) 0.886 4.129 ( 0.374 1.018 -1.027) 1.494 4.210 ( -0.305 -2.595 0.049) 2.613 4.232 ( 2.145 -1.909 -2.082) 3.547 4.264 ( -1.767 0.015 0.754) 1.921 4.298 ( 1.225 1.494 -2.545) 3.195 4.397 ( -0.638 -3.413 3.236) 4.747 4.460 ( 0.637 -4.215 -1.500) 4.519 4.620 ( -1.332 -1.213 3.808) 4.212 4.626 ( -0.306 0.093 2.946) 2.963 4.690 ( 0.301 -2.266 1.138) 2.554 4.702 ( -0.888 -0.730 -1.672) 2.029 4.725 ( 1.077 -1.421 -2.261) 2.880 4.732 ( 1.846 -0.952 -2.919) 3.582 4.780 ( -1.503 -0.612 -0.088) 1.625 4.805 ( 0.706 -0.774 -1.641) 1.947 4.823 ( -2.661 -4.884 0.146) 5.564 4.833 ( 2.446 -3.391 -0.919) 4.281 4.922 ( -0.309 -3.403 1.418) 3.700 4.981 ( -1.138 -2.405 -3.111) 4.094 5.013 ( 0.213 -0.794 0.672) 1.062 5.024 ( -2.967 -2.601 2.852) 4.868 5.037 ( 1.598 2.720 -0.449) 3.186 5.077 ( 0.714 -1.115 -0.380) 1.378 5.140 ( 1.006 0.664 0.695) 1.391 5.160 ( -0.719 1.615 -0.871) 1.971 5.206 ( -1.974 0.800 1.097) 2.395 5.242 ( 3.149 2.173 -0.855) 3.921 5.309 ( 1.304 -0.127 1.434) 1.943 5.347 ( -1.143 -0.450 -0.518) 1.333 5.524 ( 1.157 -1.170 0.520) 1.725 5.537 ( -1.675 -0.036 -0.136) 1.680 5.617 ( -0.303 -1.356 -0.906) 1.659 5.624 ( 0.967 1.176 -1.477) 2.121 5.684 ( -1.489 -0.665 1.419) 2.162 5.718 ( 0.523 -1.175 -1.785) 2.201 5.759 ( 0.003 0.409 0.951) 1.035 5.790 ( -1.012 0.266 -1.261) 1.639 5.849 ( 4.068 -0.586 1.331) 4.320 5.881 ( -2.679 -0.440 -1.419) 3.063 5.973 ( -1.338 -1.271 0.724) 1.983 5.981 ( 1.990 -1.111 0.499) 2.333 6.018 ( -0.822 -0.931 1.243) 1.756 6.028 ( 0.479 -0.879 -0.100) 1.005 6.064 ( 0.552 -0.757 1.522) 1.787 6.105 ( -0.713 -0.973 -1.353) 1.813 6.175 ( -0.339 0.954 0.816) 1.300 6.186 ( -0.425 -0.222 -0.264) 0.547 6.225 ( 1.507 1.383 1.248) 2.396 6.249 ( -0.706 1.687 -0.574) 1.916 6.421 ( 0.449 5.353 0.571) 5.402 6.452 ( -0.226 4.539 -1.318) 4.732 6.666 ( 1.032 0.229 0.978) 1.440 6.688 ( 0.068 0.662 -0.813) 1.050 6.724 ( -3.229 -1.460 1.705) 3.933 6.751 ( 1.780 -2.346 -0.681) 3.022 7.151 ( -1.542 2.260 0.917) 2.885 7.189 ( 0.984 2.264 -2.341) 3.402 13.072 ( -0.044 -0.256 -0.013) 0.260 13.077 ( -0.148 -0.156 -0.478) 0.524 15.153 ( 2.194 7.776 2.384) 8.424 15.260 ( -2.802 6.197 -7.863) 10.396 16.540 ( 1.539 -5.184 15.241) 16.172 16.866 ( 4.692 -10.949 -15.103) 19.236 17.477 ( -1.810 -3.602 1.953) 4.480 17.494 ( -1.227 -5.314 0.414) 5.470 18.076 ( 5.235 2.197 5.490) 7.897 18.188 ( -11.418 0.312 -4.547) 12.294 18.478 ( 1.806 1.241 3.795) 4.382 18.519 ( 1.480 2.496 0.180) 2.908 ======================= Grid point 67 (30/44) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 5.645 0.000 14.766) 15.808 0.839 ( 11.761 0.000 14.066) 18.335 1.059 ( 6.437 0.000 -16.266) 17.493 1.126 ( 7.757 0.000 -11.636) 13.985 1.314 ( 12.823 0.000 2.274) 13.023 1.554 ( 9.294 0.000 4.864) 10.490 1.647 ( -1.821 -0.000 7.619) 7.833 1.674 ( 6.150 0.000 -5.945) 8.553 1.773 ( 3.253 0.000 -1.780) 3.708 1.845 ( -4.620 -0.000 -1.267) 4.791 1.936 ( -1.765 -0.000 -4.715) 5.034 1.950 ( 1.611 0.000 -0.067) 1.612 2.062 ( 1.342 0.000 -0.921) 1.628 2.064 ( -5.575 -0.000 1.074) 5.677 2.165 ( 1.398 0.000 -0.459) 1.471 2.188 ( 3.136 0.000 -4.268) 5.296 2.551 ( -2.054 -0.000 5.006) 5.411 2.597 ( 2.855 0.000 -1.727) 3.337 2.707 ( -0.925 -0.000 -0.667) 1.140 2.718 ( 1.229 0.000 2.668) 2.938 2.812 ( -3.600 -0.000 2.092) 4.164 2.836 ( 1.355 0.000 0.323) 1.393 2.883 ( -0.332 -0.000 -0.315) 0.458 2.917 ( -3.623 -0.000 1.928) 4.104 2.988 ( -2.313 -0.000 2.853) 3.673 3.050 ( -1.620 -0.000 4.506) 4.789 3.114 ( 1.479 0.000 -6.245) 6.418 3.252 ( -3.128 -0.000 -1.727) 3.573 3.299 ( 0.950 0.000 3.302) 3.436 3.367 ( 1.711 0.000 -3.051) 3.498 3.478 ( 0.526 0.000 -2.530) 2.584 3.499 ( 1.169 0.000 1.007) 1.543 3.698 ( -3.519 -0.000 0.460) 3.549 3.724 ( -0.591 -0.000 -2.678) 2.743 3.835 ( -1.123 -0.000 4.557) 4.693 3.852 ( -1.858 -0.000 -1.006) 2.113 4.038 ( -0.435 -0.000 2.355) 2.395 4.057 ( -1.325 -0.000 -3.343) 3.596 4.096 ( 3.739 0.000 0.440) 3.764 4.159 ( 2.475 0.000 1.231) 2.765 4.166 ( -0.066 -0.000 -0.618) 0.621 4.240 ( -0.875 -0.000 -1.897) 2.089 4.295 ( -5.784 -0.000 2.672) 6.372 4.300 ( -0.649 -0.000 0.580) 0.870 4.373 ( -8.940 -0.000 -1.311) 9.036 4.430 ( -3.584 -0.000 -0.780) 3.668 4.458 ( -2.141 -0.000 -0.976) 2.353 4.571 ( -2.099 -0.000 0.665) 2.202 4.650 ( -1.779 -0.000 1.971) 2.655 4.686 ( -7.492 -0.000 -2.260) 7.826 4.686 ( -4.942 -0.000 -2.052) 5.351 4.699 ( 6.618 0.000 -1.876) 6.879 4.788 ( -0.551 -0.000 0.486) 0.735 4.806 ( 2.334 0.000 1.766) 2.927 4.892 ( -0.907 -0.000 3.695) 3.804 4.896 ( 0.199 0.000 2.678) 2.686 4.920 ( 2.991 0.000 -1.430) 3.315 4.945 ( 1.507 0.000 0.274) 1.532 5.016 ( -1.142 -0.000 -1.627) 1.988 5.053 ( -1.155 -0.000 -1.722) 2.074 5.101 ( 0.450 0.000 -0.744) 0.870 5.126 ( 1.748 0.000 -1.170) 2.104 5.156 ( 1.577 0.000 0.019) 1.577 5.187 ( -0.346 -0.000 -0.537) 0.639 5.233 ( 2.220 0.000 1.333) 2.589 5.247 ( 1.850 0.000 -1.125) 2.165 5.379 ( -1.688 -0.000 -0.005) 1.688 5.449 ( -1.495 -0.000 2.401) 2.829 5.492 ( -6.255 -0.000 -1.333) 6.395 5.568 ( 3.249 0.000 -3.499) 4.775 5.636 ( -0.615 -0.000 -0.051) 0.617 5.662 ( 1.433 0.000 0.478) 1.511 5.710 ( 0.601 0.000 1.300) 1.432 5.713 ( 0.499 0.000 -0.763) 0.911 5.773 ( 1.899 0.000 -1.762) 2.591 5.830 ( 2.331 0.000 3.528) 4.228 5.883 ( 1.600 0.000 -0.628) 1.718 5.952 ( 0.013 0.000 -0.197) 0.197 5.983 ( -2.320 -0.000 1.878) 2.985 5.991 ( -1.164 -0.000 -0.751) 1.386 6.064 ( -1.868 -0.000 -1.291) 2.271 6.098 ( -2.478 -0.000 -0.634) 2.558 6.142 ( 0.452 0.000 3.791) 3.818 6.160 ( 0.240 0.000 -0.882) 0.914 6.181 ( 0.003 0.000 -0.604) 0.604 6.205 ( 3.561 0.000 2.813) 4.538 6.207 ( 2.125 0.000 -1.825) 2.801 6.243 ( 3.162 0.000 -3.362) 4.616 6.284 ( 3.892 0.000 -1.762) 4.273 6.292 ( -3.666 -0.000 3.202) 4.867 6.554 ( 0.435 0.000 2.133) 2.177 6.646 ( -2.367 -0.000 0.036) 2.368 6.775 ( 3.110 0.000 -0.177) 3.115 6.785 ( 2.736 0.000 0.347) 2.758 7.378 ( 4.864 0.000 -2.765) 5.596 7.378 ( 3.848 0.000 2.165) 4.415 13.097 ( 0.568 0.000 -0.107) 0.578 13.108 ( 0.261 0.000 0.295) 0.394 14.929 ( 1.494 0.000 -2.588) 2.988 14.950 ( -1.475 -0.000 4.424) 4.663 16.783 ( 2.629 0.000 -13.449) 13.704 16.840 ( -16.879 -0.000 19.079) 25.474 17.573 ( 0.948 0.000 -4.349) 4.451 17.597 ( -1.127 -0.000 5.698) 5.809 17.932 ( 13.835 0.000 -11.591) 18.048 18.313 ( -0.458 0.000 -0.689) 0.827 18.313 ( 0.097 0.000 0.734) 0.740 18.455 ( -3.575 -0.000 6.819) 7.699 ======================= Grid point 68 (31/44) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 8.525 -1.648 10.860) 13.904 1.081 ( 9.078 -3.054 -9.176) 13.264 1.135 ( 6.162 -10.882 8.359) 15.042 1.286 ( 4.380 -8.331 -6.801) 11.612 1.396 ( 2.107 -0.588 -2.017) 2.975 1.555 ( -1.884 4.905 2.393) 5.774 1.618 ( 0.486 1.901 -0.649) 2.066 1.680 ( -0.008 5.873 -2.551) 6.403 1.786 ( 2.666 2.871 1.639) 4.246 1.804 ( 1.940 3.059 -0.225) 3.629 1.873 ( -2.390 0.643 0.647) 2.559 1.981 ( -1.128 0.269 -3.730) 3.906 2.029 ( -1.794 -2.135 1.223) 3.045 2.094 ( -0.684 -3.670 -1.545) 4.040 2.204 ( 5.657 -2.644 2.038) 6.568 2.320 ( 4.339 -7.060 -5.485) 9.938 2.514 ( -0.777 2.826 3.900) 4.878 2.580 ( -0.860 1.644 0.595) 1.948 2.702 ( 0.918 0.456 0.594) 1.185 2.739 ( 1.293 -0.788 2.074) 2.568 2.787 ( -1.400 3.009 0.358) 3.338 2.842 ( -3.514 -3.930 2.952) 6.042 2.890 ( 1.095 -1.533 0.870) 2.075 2.934 ( -1.836 -3.569 -1.513) 4.289 3.007 ( -1.839 -2.421 0.713) 3.123 3.038 ( -1.068 0.580 4.198) 4.370 3.117 ( 3.496 0.145 -6.118) 7.048 3.200 ( -4.098 1.500 -1.355) 4.569 3.308 ( 2.148 0.619 2.298) 3.206 3.385 ( 2.732 -0.155 -2.002) 3.390 3.450 ( 0.935 3.362 -1.123) 3.666 3.498 ( 0.864 1.059 -0.804) 1.586 3.699 ( -1.217 -3.403 0.872) 3.718 3.749 ( -0.550 -4.012 -1.195) 4.222 3.834 ( -1.177 -2.018 2.094) 3.138 3.877 ( -2.754 -3.582 0.848) 4.597 4.012 ( -1.733 1.677 0.013) 2.411 4.026 ( -1.649 2.118 -1.550) 3.100 4.101 ( 0.754 1.697 0.677) 1.977 4.159 ( 1.675 0.683 -0.374) 1.847 4.186 ( 1.656 0.025 -0.105) 1.659 4.228 ( -2.352 1.093 0.269) 2.608 4.282 ( -2.845 -4.867 -0.443) 5.654 4.300 ( -0.762 0.157 0.836) 1.142 4.337 ( -5.174 -3.789 -0.488) 6.431 4.368 ( -2.699 1.714 0.304) 3.211 4.454 ( -0.254 -0.630 -1.488) 1.636 4.517 ( -4.675 1.930 1.061) 5.167 4.568 ( -4.693 1.542 -1.122) 5.066 4.634 ( -7.973 -2.095 -0.339) 8.251 4.670 ( -0.430 0.269 2.467) 2.519 4.754 ( 4.646 1.148 -3.075) 5.689 4.786 ( 2.602 1.164 1.395) 3.173 4.840 ( 1.771 -0.223 -0.778) 1.947 4.863 ( 0.057 2.858 1.360) 3.166 4.883 ( -0.001 1.510 0.952) 1.786 4.931 ( 3.515 1.686 1.748) 4.273 4.971 ( 1.694 2.654 -1.135) 3.347 4.997 ( 4.177 0.735 1.053) 4.370 5.042 ( -1.606 -1.233 -1.522) 2.533 5.123 ( -2.391 2.125 -0.158) 3.203 5.128 ( 0.204 -0.427 0.328) 0.575 5.147 ( 2.427 -0.191 -2.440) 3.447 5.182 ( 1.562 0.075 0.336) 1.600 5.241 ( 1.766 1.498 0.072) 2.317 5.295 ( 1.119 -2.533 -1.201) 3.018 5.351 ( -3.047 0.374 -0.062) 3.070 5.395 ( -5.581 2.223 -1.015) 6.093 5.443 ( -1.514 0.144 3.105) 3.457 5.574 ( 0.260 1.032 -3.183) 3.357 5.625 ( 1.496 1.743 -0.616) 2.378 5.676 ( 1.585 0.189 -0.319) 1.628 5.696 ( 0.728 1.528 0.120) 1.697 5.727 ( -0.500 -0.433 0.727) 0.983 5.777 ( 2.277 1.592 -0.148) 2.783 5.839 ( -0.197 0.510 -0.073) 0.552 5.896 ( 2.762 1.002 2.656) 3.961 5.949 ( -0.236 1.686 0.050) 1.704 5.957 ( -1.351 -0.807 0.625) 1.693 5.984 ( -1.004 0.077 -0.076) 1.010 6.039 ( -0.807 0.943 -1.110) 1.665 6.053 ( -1.951 1.000 -0.734) 2.312 6.121 ( 0.518 2.667 2.878) 3.958 6.164 ( -0.470 -0.092 0.858) 0.983 6.176 ( 1.495 2.004 -0.938) 2.670 6.206 ( -0.384 0.496 0.438) 0.765 6.259 ( 1.811 -2.639 -1.922) 3.733 6.272 ( -2.045 -1.801 2.876) 3.962 6.326 ( 1.800 -1.632 0.436) 2.469 6.350 ( 1.704 -5.956 -2.938) 6.856 6.573 ( 1.486 -0.717 0.783) 1.826 6.647 ( -2.110 -2.561 0.328) 3.334 6.782 ( 3.042 1.873 -0.070) 3.574 6.822 ( 1.237 -0.444 0.072) 1.316 7.350 ( 4.111 5.949 -0.347) 7.239 7.404 ( 1.240 2.131 -0.244) 2.478 13.097 ( 0.521 0.612 -0.191) 0.826 13.102 ( 0.139 0.841 0.304) 0.905 14.948 ( 2.134 -4.215 -0.011) 4.724 15.075 ( -3.427 -11.277 0.624) 11.802 16.668 ( -4.866 4.988 9.107) 11.467 16.784 ( -1.638 2.432 -6.879) 7.478 17.547 ( -0.552 4.231 2.448) 4.920 17.582 ( 0.782 1.236 -2.500) 2.897 17.970 ( 11.981 5.983 -2.907) 13.704 18.317 ( 0.801 -1.881 0.274) 2.063 18.393 ( 0.055 -5.401 -0.985) 5.490 18.429 ( -7.070 -1.415 2.383) 7.594 ======================= Grid point 69 (32/44) ======================= q-point: ( 0.57 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 6.737 -7.125 5.626) 11.305 1.222 ( 7.463 -5.141 -9.353) 13.024 1.307 ( 2.664 7.549 0.807) 8.046 1.357 ( -1.731 4.391 2.687) 5.431 1.407 ( -2.607 -0.119 -1.127) 2.843 1.453 ( -3.852 -3.955 3.509) 6.541 1.532 ( -1.544 4.673 -0.291) 4.930 1.643 ( -0.040 -2.546 -6.302) 6.797 1.723 ( 3.131 5.973 -1.715) 6.958 1.743 ( 0.261 2.371 1.281) 2.707 1.869 ( -2.064 -1.230 3.268) 4.057 1.959 ( -0.964 0.610 -3.284) 3.476 2.056 ( -0.514 -1.965 3.658) 4.184 2.155 ( -0.243 -4.241 -2.266) 4.815 2.336 ( 2.203 -6.348 6.688) 9.480 2.425 ( 3.484 -0.328 -0.989) 3.636 2.513 ( -0.265 -2.870 -2.138) 3.589 2.580 ( -0.875 -4.410 -2.086) 4.956 2.677 ( -2.077 4.042 3.801) 5.925 2.702 ( -0.195 0.154 -1.246) 1.271 2.830 ( 2.879 -1.707 2.385) 4.110 2.857 ( -0.937 -0.929 3.096) 3.366 2.938 ( -0.305 -3.002 -1.497) 3.369 2.949 ( -1.487 -0.360 -4.870) 5.104 3.002 ( 0.336 0.841 -0.392) 0.986 3.037 ( -0.795 -0.884 3.552) 3.745 3.126 ( -2.236 2.241 -1.185) 3.380 3.141 ( 1.160 0.887 -3.277) 3.587 3.345 ( 3.483 -0.333 1.596) 3.846 3.389 ( 0.408 2.211 -1.152) 2.526 3.437 ( 3.545 -0.279 0.940) 3.678 3.501 ( 0.467 -0.668 -1.515) 1.720 3.772 ( -0.223 -5.222 1.061) 5.333 3.826 ( -1.922 -5.496 -0.880) 5.888 3.860 ( -1.439 -1.712 2.703) 3.508 3.895 ( -1.165 -1.308 0.302) 1.777 3.956 ( -0.687 2.056 -0.570) 2.241 3.974 ( -1.085 2.101 -1.246) 2.673 4.083 ( -1.187 0.067 1.932) 2.269 4.155 ( 0.458 1.851 -2.473) 3.123 4.201 ( 2.090 -1.117 0.040) 2.370 4.227 ( 0.464 -0.535 -0.237) 0.747 4.248 ( 0.071 3.632 1.107) 3.798 4.303 ( -0.980 0.881 -0.684) 1.485 4.342 ( -2.900 -5.138 0.898) 5.968 4.375 ( -3.119 0.528 -0.620) 3.223 4.457 ( -0.742 -4.036 -0.449) 4.129 4.500 ( -0.214 -2.013 -1.392) 2.456 4.524 ( -1.138 -1.081 -0.053) 1.571 4.590 ( -6.184 -1.935 0.312) 6.487 4.662 ( -0.472 0.326 4.043) 4.083 4.751 ( 2.078 2.919 0.147) 3.586 4.779 ( -0.011 1.466 -3.282) 3.594 4.810 ( 1.776 4.264 -0.665) 4.667 4.827 ( -0.571 1.255 2.666) 3.001 4.886 ( 1.293 1.624 -1.103) 2.351 4.917 ( 2.600 2.543 -0.187) 3.641 4.951 ( 1.957 1.940 -0.011) 2.756 5.022 ( -0.815 1.759 1.212) 2.286 5.051 ( 4.055 1.488 1.014) 4.437 5.062 ( -0.777 -1.113 0.057) 1.358 5.146 ( -1.459 -1.054 0.087) 1.802 5.176 ( 2.859 -0.440 -3.396) 4.461 5.191 ( 1.290 1.469 -0.930) 2.165 5.232 ( 0.316 0.236 0.848) 0.935 5.307 ( -4.163 1.259 -0.087) 4.350 5.314 ( -2.466 0.625 -0.266) 2.558 5.336 ( -0.165 -1.708 -1.307) 2.157 5.427 ( -1.212 0.467 4.355) 4.544 5.546 ( -0.896 0.867 -4.367) 4.542 5.622 ( 3.546 1.411 -0.272) 3.826 5.674 ( -0.327 1.187 0.390) 1.292 5.687 ( 1.846 0.482 -1.235) 2.272 5.718 ( -1.276 0.596 0.257) 1.431 5.771 ( 1.608 1.537 1.041) 2.456 5.817 ( -1.099 0.942 -0.922) 1.716 5.910 ( 2.097 2.325 2.252) 3.857 5.923 ( 0.638 0.158 0.729) 0.982 5.944 ( -2.818 0.175 1.441) 3.170 5.976 ( -0.305 0.025 0.339) 0.457 6.016 ( -0.003 1.137 -1.410) 1.812 6.024 ( -1.000 0.469 -1.214) 1.641 6.089 ( 0.843 2.100 2.016) 3.031 6.136 ( 1.256 3.436 -0.883) 3.763 6.167 ( -0.858 -0.634 1.445) 1.796 6.196 ( -1.740 -0.622 -0.325) 1.876 6.283 ( 0.583 0.060 0.205) 0.621 6.293 ( 0.632 -0.157 -0.770) 1.009 6.379 ( -1.155 -3.862 4.236) 5.847 6.461 ( 1.725 -5.350 -4.530) 7.220 6.604 ( 1.859 -0.788 1.512) 2.522 6.672 ( -1.937 -2.519 -0.463) 3.211 6.778 ( 2.470 2.048 0.077) 3.209 6.817 ( -1.098 1.247 -0.106) 1.665 7.285 ( 4.120 6.165 -0.303) 7.421 7.350 ( -1.905 3.494 -0.487) 4.009 13.088 ( 0.243 0.854 -0.004) 0.888 13.090 ( 0.051 0.604 -0.059) 0.609 15.087 ( 4.993 -6.969 -0.211) 8.576 15.206 ( -6.311 -9.748 -0.188) 11.614 16.588 ( -1.368 1.754 5.310) 5.757 16.690 ( -0.476 5.908 -4.523) 7.456 17.464 ( -0.661 4.615 3.169) 5.637 17.546 ( 1.355 3.623 -4.094) 5.632 18.030 ( 11.110 1.375 1.697) 11.323 18.338 ( -10.690 0.733 -0.786) 10.744 18.380 ( 2.359 -3.072 1.886) 4.308 18.471 ( -0.723 -4.119 -1.768) 4.541 ======================= Grid point 70 (33/44) ======================= q-point: (-0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -1.402 15.714 2.713) 16.008 1.157 ( 1.819 -0.131 -1.090) 2.125 1.159 ( 2.667 12.937 -3.776) 13.738 1.259 ( -0.784 9.800 -9.422) 13.617 1.384 ( 1.159 -1.136 0.235) 1.639 1.424 ( -0.402 -2.341 -2.698) 3.594 1.550 ( -0.348 1.324 3.764) 4.005 1.614 ( 0.055 -0.528 -2.454) 2.511 1.711 ( -4.218 -6.076 7.251) 10.358 1.823 ( 0.231 -0.873 -0.173) 0.920 1.882 ( 0.358 -2.273 0.089) 2.302 1.945 ( 2.594 -0.912 -3.530) 4.475 2.103 ( -0.277 -2.843 7.893) 8.394 2.199 ( -0.370 -0.682 0.982) 1.251 2.413 ( -0.997 -0.568 7.131) 7.222 2.461 ( -0.619 -2.186 0.200) 2.281 2.530 ( 0.283 0.374 0.930) 1.042 2.643 ( -1.654 -2.202 -1.829) 3.306 2.650 ( -0.982 -2.898 -0.729) 3.146 2.739 ( 3.221 -3.262 -3.794) 5.951 2.804 ( 0.694 2.564 -2.172) 3.431 2.869 ( -0.099 5.034 -5.442) 7.414 2.922 ( -0.189 -0.333 -0.974) 1.047 2.935 ( 0.691 0.423 -1.731) 1.912 3.009 ( -1.543 -0.258 1.406) 2.103 3.064 ( 1.330 -1.407 -0.890) 2.131 3.109 ( -2.415 -1.258 1.134) 2.950 3.139 ( 3.040 -2.250 0.671) 3.841 3.340 ( -1.620 2.074 2.507) 3.635 3.379 ( 1.332 0.704 -1.080) 1.854 3.475 ( 1.129 -0.454 1.226) 1.728 3.494 ( -2.391 1.437 0.217) 2.799 3.818 ( -1.631 -0.115 0.297) 1.662 3.834 ( 2.262 0.690 -0.643) 2.451 3.895 ( 0.321 0.496 1.804) 1.898 3.928 ( 0.305 0.845 -1.071) 1.398 3.940 ( 0.696 -2.957 0.125) 3.041 3.952 ( -1.550 -2.616 -0.665) 3.112 4.084 ( -0.161 -0.875 1.986) 2.176 4.129 ( 0.059 0.350 -1.806) 1.840 4.193 ( 0.077 1.778 1.054) 2.069 4.216 ( 0.800 1.360 -0.776) 1.758 4.271 ( -3.396 -1.074 1.161) 3.747 4.289 ( 2.278 -1.685 0.341) 2.854 4.349 ( 2.523 0.794 -0.930) 2.804 4.369 ( -1.258 -0.408 -1.865) 2.286 4.512 ( -2.135 -5.624 2.836) 6.650 4.573 ( -0.674 -4.296 -0.230) 4.354 4.584 ( -2.171 -3.082 0.217) 3.776 4.597 ( 3.061 -5.596 -2.068) 6.706 4.663 ( 0.111 -0.557 3.077) 3.129 4.717 ( 0.301 1.846 0.045) 1.870 4.737 ( 0.111 2.109 -0.421) 2.154 4.778 ( 1.157 1.536 -3.495) 3.989 4.801 ( -0.360 1.474 2.004) 2.514 4.847 ( 0.343 2.323 -1.667) 2.879 4.902 ( 0.484 1.582 -0.005) 1.655 4.932 ( -0.360 1.224 -1.761) 2.175 4.992 ( -1.779 0.716 4.304) 4.712 5.061 ( 1.495 0.319 -1.583) 2.201 5.071 ( -0.468 1.427 1.958) 2.467 5.142 ( 0.089 0.616 -3.246) 3.305 5.167 ( 0.717 0.833 0.597) 1.250 5.192 ( -1.080 0.678 -1.088) 1.676 5.239 ( 0.538 0.224 -0.696) 0.908 5.257 ( -0.695 0.083 -1.056) 1.266 5.308 ( 0.190 -0.443 2.615) 2.659 5.346 ( 0.372 0.500 0.429) 0.757 5.435 ( 0.034 -2.082 3.245) 3.856 5.523 ( -0.736 0.159 -4.662) 4.722 5.634 ( 0.466 1.098 0.839) 1.459 5.662 ( -0.060 -0.651 -0.963) 1.164 5.684 ( -1.768 0.941 -0.287) 2.023 5.691 ( 2.208 1.434 -1.340) 2.954 5.765 ( 1.354 0.986 1.070) 1.987 5.791 ( -1.112 0.401 -1.115) 1.625 5.882 ( 0.790 1.991 2.118) 3.013 5.902 ( -2.186 1.386 0.624) 2.662 5.949 ( 1.107 -0.686 2.133) 2.499 5.972 ( 0.215 0.281 -0.232) 0.423 5.999 ( -0.556 0.244 -0.534) 0.809 6.016 ( 0.443 0.097 -1.036) 1.131 6.072 ( 0.607 1.279 0.806) 1.629 6.099 ( -0.254 1.192 -1.083) 1.630 6.170 ( -1.089 -0.551 1.525) 1.953 6.190 ( -0.376 -0.070 -0.509) 0.637 6.280 ( 1.383 1.628 0.243) 2.150 6.288 ( -0.353 0.404 -0.690) 0.874 6.430 ( -1.683 -3.046 4.756) 5.894 6.530 ( 1.309 -1.128 -3.489) 3.893 6.651 ( 1.976 -2.337 0.944) 3.203 6.677 ( -1.373 -0.421 -1.232) 1.892 6.753 ( -1.833 2.414 1.151) 3.242 6.772 ( 1.211 2.571 -0.627) 2.911 7.240 ( -0.626 3.562 0.650) 3.674 7.268 ( 0.656 3.004 -1.692) 3.510 13.077 ( -0.240 0.479 0.101) 0.545 13.082 ( 0.259 0.474 -0.347) 0.642 15.233 ( -0.691 -3.691 1.046) 3.898 15.270 ( 0.784 -4.879 -2.168) 5.396 16.581 ( 2.642 5.435 0.920) 6.113 16.603 ( -2.717 -3.380 -0.810) 4.411 17.405 ( -0.890 1.924 3.434) 4.035 17.495 ( 1.120 2.944 -3.926) 5.033 18.135 ( 10.378 0.414 2.742) 10.742 18.198 ( -12.937 0.727 -0.818) 12.984 18.458 ( 2.650 -2.407 2.020) 4.111 18.515 ( -0.373 -2.256 -2.092) 3.099 ======================= Grid point 71 (34/44) ======================= q-point: (-0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 4.753 15.082 2.456) 16.003 0.979 ( 3.005 14.195 -5.473) 15.507 1.007 ( 6.195 15.302 -5.018) 17.254 1.103 ( 6.264 7.765 -7.775) 12.648 1.436 ( -4.376 -5.075 0.028) 6.701 1.512 ( 2.314 2.691 5.151) 6.256 1.530 ( -0.103 -7.754 -1.446) 7.888 1.645 ( 1.141 -1.814 -3.837) 4.395 1.735 ( -0.855 9.719 7.682) 12.417 1.786 ( -0.393 -2.169 3.564) 4.191 1.893 ( -4.046 -2.726 -0.512) 4.905 2.017 ( 2.192 -2.157 -2.674) 4.075 2.099 ( -2.926 2.881 6.162) 7.405 2.211 ( 1.559 -0.423 3.098) 3.494 2.378 ( -3.151 4.504 5.778) 7.975 2.469 ( -1.808 -1.883 -1.894) 3.225 2.521 ( 0.640 2.170 -1.642) 2.795 2.610 ( 4.870 5.718 -4.033) 8.525 2.699 ( -1.130 -2.491 0.200) 2.743 2.760 ( 0.030 0.926 -5.572) 5.649 2.801 ( -1.001 -0.644 -1.592) 1.988 2.815 ( -0.298 -1.269 -4.116) 4.318 2.924 ( 1.073 -0.583 0.243) 1.246 2.960 ( 2.597 -0.643 1.017) 2.862 3.007 ( -0.501 -2.079 2.581) 3.352 3.103 ( -1.349 -1.552 -1.025) 2.298 3.141 ( -0.970 -4.892 -1.496) 5.207 3.207 ( 1.059 0.416 1.056) 1.552 3.270 ( -2.907 1.957 3.214) 4.755 3.360 ( -0.240 2.414 -1.305) 2.754 3.421 ( -5.211 -0.009 0.092) 5.212 3.486 ( 1.463 0.605 0.531) 1.669 3.800 ( 0.015 2.115 0.186) 2.123 3.853 ( 4.164 -0.509 0.180) 4.199 3.864 ( 1.385 3.961 0.899) 4.291 3.892 ( 1.875 3.236 -1.199) 3.927 3.964 ( -2.517 -1.144 1.070) 2.964 4.025 ( 0.780 -4.216 1.522) 4.550 4.115 ( -0.069 0.263 -0.471) 0.543 4.137 ( 1.167 -1.869 -0.829) 2.354 4.174 ( -0.631 -0.171 0.197) 0.683 4.220 ( 0.901 -0.995 -1.924) 2.346 4.251 ( -2.430 -0.808 2.194) 3.372 4.310 ( -0.555 0.247 -0.824) 1.023 4.360 ( 1.539 -0.889 0.557) 1.863 4.407 ( 2.039 -2.764 -1.767) 3.862 4.593 ( -3.654 -1.373 2.321) 4.541 4.601 ( -0.074 -3.332 3.178) 4.605 4.615 ( -1.321 -2.766 1.514) 3.419 4.655 ( -2.333 -4.098 -1.052) 4.831 4.709 ( 1.071 0.694 -1.545) 2.004 4.718 ( 0.925 -1.815 -1.227) 2.378 4.759 ( 0.235 1.257 -3.115) 3.367 4.767 ( 2.247 -2.596 1.048) 3.590 4.799 ( 1.401 0.103 0.081) 1.407 4.844 ( 1.413 -2.382 -2.554) 3.767 4.878 ( -0.787 -0.666 1.004) 1.439 4.925 ( -1.501 -0.909 -1.197) 2.125 4.955 ( -3.125 -0.493 2.267) 3.892 5.024 ( -2.754 1.349 1.852) 3.582 5.081 ( 0.290 0.910 -3.140) 3.283 5.109 ( 3.012 2.740 0.070) 4.072 5.157 ( -0.746 0.015 -0.774) 1.075 5.170 ( -0.073 0.831 0.180) 0.853 5.215 ( -0.871 1.665 1.795) 2.599 5.283 ( 2.469 -0.044 -1.946) 3.144 5.319 ( -0.263 -0.904 1.267) 1.578 5.350 ( 3.016 0.590 1.534) 3.434 5.487 ( -1.272 -3.042 1.243) 3.524 5.513 ( -0.401 -0.428 -2.446) 2.515 5.605 ( -1.102 0.674 0.215) 1.309 5.645 ( -1.820 0.442 -0.459) 1.928 5.682 ( 1.312 0.726 -0.489) 1.577 5.698 ( 0.253 -1.052 -0.396) 1.152 5.769 ( 1.567 0.691 0.482) 1.779 5.780 ( -0.736 -0.251 -1.071) 1.323 5.853 ( -2.556 1.092 -1.251) 3.048 5.890 ( 3.026 -0.165 2.100) 3.687 5.949 ( -1.078 -0.100 -0.334) 1.133 5.995 ( 2.425 -0.479 0.620) 2.549 5.999 ( -0.404 -0.787 1.259) 1.539 6.024 ( 1.023 -0.280 -0.386) 1.128 6.063 ( -0.040 0.019 1.080) 1.081 6.089 ( -0.215 -0.163 -1.623) 1.645 6.167 ( -1.284 -0.497 0.761) 1.573 6.187 ( 0.248 0.635 0.437) 0.810 6.261 ( -0.543 1.083 -0.600) 1.352 6.275 ( 1.337 1.521 0.646) 2.126 6.459 ( 0.102 -0.886 2.599) 2.748 6.513 ( -0.432 3.183 -1.069) 3.386 6.635 ( -6.061 0.176 -0.706) 6.105 6.682 ( -0.753 1.234 0.240) 1.466 6.722 ( 1.613 1.026 -0.157) 1.918 6.792 ( 7.443 -1.619 0.203) 7.619 7.129 ( -7.194 3.323 -0.161) 7.926 7.277 ( 5.399 1.548 -0.945) 5.696 13.069 ( -0.263 0.093 -0.055) 0.284 13.079 ( 0.370 0.235 -0.252) 0.506 15.190 ( -6.848 1.718 -0.275) 7.065 15.362 ( 7.387 1.568 -1.889) 7.784 16.525 ( -0.816 1.204 5.962) 6.137 16.703 ( 1.322 -9.000 -7.522) 11.804 17.392 ( -1.486 -1.346 2.670) 3.339 17.475 ( 0.589 -0.265 -1.336) 1.484 18.041 ( -12.506 2.542 -0.229) 12.764 18.224 ( 7.375 0.973 3.590) 8.260 18.515 ( 2.199 -0.272 1.410) 2.627 18.533 ( 0.534 -1.147 -1.724) 2.138 ======================= Grid point 75 (35/44) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.898 0.000 11.411) 11.447 1.072 ( 2.878 0.000 16.680) 16.926 1.142 ( 6.186 0.000 -15.082) 16.302 1.258 ( 7.466 0.000 -6.939) 10.193 1.407 ( 1.839 0.000 -6.179) 6.447 1.535 ( -5.989 -0.000 -3.653) 7.015 1.652 ( 0.686 0.000 5.320) 5.364 1.727 ( -2.517 -0.000 -0.219) 2.526 1.853 ( 3.901 0.000 0.172) 3.905 1.854 ( 2.541 0.000 3.295) 4.161 1.904 ( -5.299 -0.000 1.150) 5.422 1.912 ( 0.672 0.000 -3.677) 3.738 2.018 ( 0.335 0.000 -1.470) 1.508 2.039 ( -0.618 -0.000 -2.147) 2.234 2.274 ( 5.142 0.000 -2.546) 5.738 2.281 ( 5.017 0.000 -0.616) 5.055 2.562 ( 1.923 0.000 2.306) 3.002 2.575 ( -5.207 -0.000 4.946) 7.182 2.723 ( 1.429 0.000 3.083) 3.398 2.745 ( 1.057 0.000 2.101) 2.352 2.773 ( 1.200 0.000 -1.154) 1.665 2.839 ( -2.323 -0.000 1.027) 2.540 2.843 ( -1.810 -0.000 -0.429) 1.860 2.883 ( -1.163 -0.000 -2.867) 3.094 2.974 ( 1.062 0.000 1.332) 1.703 3.038 ( -1.411 -0.000 3.756) 4.012 3.133 ( 2.193 0.000 -6.265) 6.637 3.176 ( -2.992 -0.000 -0.819) 3.102 3.331 ( 1.056 0.000 2.756) 2.952 3.399 ( 1.539 0.000 -2.874) 3.260 3.492 ( 0.962 0.000 -1.053) 1.427 3.517 ( 0.043 0.000 -0.704) 0.706 3.657 ( -0.474 -0.000 0.908) 1.024 3.706 ( -0.389 -0.000 -2.422) 2.453 3.801 ( -2.595 -0.000 4.268) 4.994 3.820 ( -0.788 -0.000 0.777) 1.107 4.007 ( -1.506 -0.000 -0.504) 1.588 4.021 ( -0.912 -0.000 -2.678) 2.829 4.156 ( -4.375 -0.000 1.352) 4.579 4.173 ( 1.160 0.000 -0.368) 1.217 4.182 ( -1.079 -0.000 0.385) 1.146 4.209 ( -0.330 -0.000 1.009) 1.061 4.211 ( 1.649 0.000 0.632) 1.766 4.238 ( -0.048 -0.000 -1.711) 1.711 4.334 ( 1.870 0.000 0.290) 1.892 4.387 ( -1.604 -0.000 -0.147) 1.610 4.426 ( -0.299 -0.000 -0.126) 0.325 4.481 ( -6.173 -0.000 1.507) 6.354 4.525 ( -5.638 -0.000 0.500) 5.660 4.546 ( -2.550 -0.000 -4.172) 4.890 4.680 ( 0.724 0.000 3.225) 3.306 4.796 ( 2.043 0.000 -3.751) 4.271 4.836 ( 3.557 0.000 2.084) 4.123 4.853 ( 0.730 0.000 1.543) 1.707 4.889 ( 0.585 0.000 1.720) 1.817 4.892 ( -0.790 -0.000 1.167) 1.409 4.978 ( -1.171 -0.000 -0.543) 1.290 5.008 ( -0.822 -0.000 -1.029) 1.317 5.030 ( 4.603 0.000 -0.482) 4.628 5.045 ( 5.054 0.000 -1.215) 5.198 5.098 ( -1.422 -0.000 0.347) 1.464 5.123 ( -3.280 -0.000 -0.633) 3.340 5.183 ( 4.096 0.000 0.033) 4.096 5.191 ( 1.350 0.000 -0.065) 1.351 5.280 ( -0.064 -0.000 1.172) 1.174 5.280 ( 1.723 0.000 0.222) 1.737 5.324 ( -2.544 -0.000 -3.237) 4.117 5.348 ( -5.423 -0.000 -1.968) 5.769 5.444 ( 0.251 0.000 3.816) 3.825 5.576 ( -1.567 -0.000 -2.462) 2.918 5.649 ( 1.147 0.000 -1.231) 1.682 5.683 ( -0.062 -0.000 -1.442) 1.443 5.717 ( 0.574 0.000 1.128) 1.266 5.725 ( 0.635 0.000 0.378) 0.739 5.826 ( 3.529 0.000 -0.817) 3.622 5.837 ( -1.205 -0.000 0.696) 1.391 5.917 ( -0.075 -0.000 3.195) 3.196 5.944 ( -0.783 -0.000 -0.033) 0.784 5.969 ( 0.608 0.000 0.356) 0.705 5.982 ( 0.446 0.000 -0.874) 0.981 6.031 ( -0.652 -0.000 -0.673) 0.937 6.051 ( -1.653 -0.000 -0.623) 1.766 6.151 ( -1.468 -0.000 2.283) 2.714 6.154 ( -0.993 -0.000 4.718) 4.821 6.158 ( -0.106 -0.000 -0.208) 0.233 6.212 ( -2.558 -0.000 2.946) 3.902 6.236 ( 1.991 0.000 -3.314) 3.866 6.283 ( 1.098 0.000 -4.066) 4.211 6.298 ( 2.126 0.000 1.708) 2.727 6.346 ( 1.944 0.000 -1.870) 2.697 6.578 ( 1.086 0.000 0.476) 1.186 6.605 ( -1.601 -0.000 0.456) 1.665 6.826 ( 1.605 0.000 -0.215) 1.619 6.829 ( 1.025 0.000 0.217) 1.047 7.429 ( 0.790 0.000 0.843) 1.155 7.441 ( 1.899 0.000 -1.560) 2.458 13.107 ( 0.423 0.000 -0.100) 0.435 13.111 ( -0.083 -0.000 0.168) 0.188 14.924 ( -1.790 -0.000 3.295) 3.750 14.955 ( 1.628 0.000 -2.310) 2.826 16.640 ( -7.996 -0.000 13.919) 16.052 16.823 ( 4.343 0.000 -11.580) 12.368 17.571 ( -2.605 -0.000 4.556) 5.249 17.609 ( 2.971 0.000 -3.912) 4.913 18.148 ( 9.164 0.000 -5.354) 10.613 18.270 ( -3.922 -0.000 -1.489) 4.195 18.330 ( 1.257 0.000 1.472) 1.935 18.386 ( -3.409 -0.000 2.741) 4.374 ======================= Grid point 76 (36/44) ======================= q-point: (-0.43 -0.57 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -0.677 -5.998 8.064) 10.073 1.155 ( -6.208 -10.011 11.026) 16.134 1.206 ( 2.621 -2.896 -9.785) 10.535 1.340 ( 0.703 -2.261 0.164) 2.374 1.434 ( 5.801 1.796 -2.590) 6.601 1.504 ( -0.484 -2.551 -8.883) 9.254 1.618 ( 1.777 4.564 -0.776) 4.959 1.645 ( -0.892 8.026 -2.237) 8.380 1.795 ( -2.086 3.367 5.358) 6.663 1.835 ( -1.073 2.832 2.979) 4.249 1.879 ( 1.411 3.573 -1.592) 4.158 1.930 ( -1.936 -2.255 -2.742) 4.043 2.023 ( 0.796 -1.204 1.523) 2.098 2.083 ( 0.315 -3.999 -3.307) 5.199 2.289 ( -0.245 -1.064 3.207) 3.387 2.367 ( -1.095 -5.662 -4.349) 7.223 2.524 ( -0.088 1.869 3.474) 3.946 2.566 ( 1.396 1.859 0.766) 2.448 2.720 ( 0.751 2.440 2.338) 3.462 2.737 ( -1.192 3.319 0.773) 3.610 2.798 ( 0.527 -3.486 2.911) 4.572 2.835 ( 2.223 -3.483 1.959) 4.573 2.872 ( -1.549 -1.974 -1.969) 3.190 2.893 ( -1.134 -2.643 -2.634) 3.900 2.999 ( 0.178 -0.823 1.375) 1.613 3.036 ( -0.040 -0.831 1.750) 1.938 3.137 ( -0.541 0.963 -1.305) 1.710 3.158 ( 0.726 -0.206 -4.311) 4.376 3.354 ( 0.060 -1.326 2.303) 2.658 3.403 ( -0.315 0.002 -2.426) 2.446 3.475 ( 0.621 2.463 -0.133) 2.543 3.498 ( -0.207 0.952 -1.549) 1.830 3.697 ( 0.881 -4.010 0.986) 4.222 3.732 ( -0.386 -3.665 -1.795) 4.099 3.807 ( -2.066 -2.453 4.047) 5.163 3.849 ( 0.449 -2.986 0.928) 3.159 3.982 ( -0.529 1.566 -0.548) 1.741 4.002 ( 0.523 1.472 -2.155) 2.662 4.104 ( -0.313 2.302 3.131) 3.899 4.178 ( 1.546 -0.757 -2.234) 2.821 4.187 ( -0.207 -1.219 0.545) 1.352 4.206 ( -0.861 0.345 -1.398) 1.677 4.259 ( 0.422 -2.735 0.751) 2.867 4.283 ( 0.012 -3.483 -1.397) 3.752 4.325 ( 0.740 2.877 0.616) 3.034 4.340 ( 0.327 1.811 -0.551) 1.921 4.436 ( -1.506 -0.350 1.671) 2.276 4.468 ( 1.421 -1.439 -1.030) 2.269 4.498 ( -1.930 -2.043 1.010) 2.987 4.528 ( 0.618 0.177 -2.112) 2.207 4.679 ( 0.030 1.170 3.749) 3.927 4.792 ( 0.172 1.102 -5.063) 5.185 4.824 ( -0.593 3.449 2.173) 4.119 4.844 ( -0.160 1.197 2.014) 2.348 4.878 ( 0.092 1.746 1.588) 2.362 4.906 ( 0.594 -0.705 0.337) 0.982 4.963 ( 0.030 0.746 -0.218) 0.778 4.983 ( -2.108 0.985 -0.508) 2.381 5.050 ( -1.932 2.795 -1.153) 3.588 5.056 ( 4.151 1.547 -0.859) 4.512 5.095 ( -2.120 -2.082 1.441) 3.302 5.113 ( 1.562 -0.273 -0.053) 1.587 5.191 ( -0.100 0.281 -0.816) 0.869 5.232 ( 2.763 0.900 -0.524) 2.953 5.255 ( -0.029 1.980 -0.776) 2.126 5.277 ( -0.525 0.057 1.301) 1.404 5.294 ( -1.368 0.446 -2.366) 2.769 5.329 ( 1.393 -0.816 -2.766) 3.203 5.445 ( 0.482 1.306 5.046) 5.234 5.539 ( -2.558 0.800 -3.047) 4.058 5.659 ( 1.042 -0.133 -0.509) 1.168 5.672 ( -1.329 0.361 -1.047) 1.730 5.718 ( 0.815 0.961 0.620) 1.404 5.729 ( 0.903 0.551 -0.462) 1.154 5.814 ( -1.926 0.674 0.148) 2.046 5.833 ( 2.360 2.739 -0.911) 3.729 5.920 ( -0.958 0.222 2.127) 2.343 5.931 ( 0.340 0.342 1.682) 1.750 5.965 ( 0.459 1.039 0.649) 1.308 5.981 ( 0.336 0.315 -0.425) 0.627 6.023 ( -0.635 0.910 -0.906) 1.433 6.030 ( 0.289 0.328 -1.181) 1.260 6.133 ( -0.590 1.730 4.137) 4.523 6.143 ( -1.576 -0.276 3.177) 3.558 6.170 ( -0.056 -0.909 -0.396) 0.993 6.219 ( 0.805 4.290 -1.892) 4.757 6.233 ( -1.761 -3.374 2.023) 4.310 6.295 ( 2.266 -2.017 -2.910) 4.204 6.347 ( -0.389 -1.367 -0.102) 1.425 6.371 ( 0.420 -4.239 -1.706) 4.589 6.596 ( -0.167 -1.090 1.475) 1.841 6.618 ( -0.049 -2.447 -0.460) 2.490 6.822 ( -0.456 1.222 0.250) 1.328 6.829 ( 0.441 0.833 -0.323) 0.997 7.398 ( -0.614 3.547 0.061) 3.600 7.408 ( 0.689 4.832 -0.796) 4.945 13.102 ( -0.233 0.800 0.137) 0.844 13.105 ( 0.272 0.651 -0.130) 0.718 14.982 ( -1.911 -7.738 2.092) 8.241 15.029 ( 2.078 -6.591 -1.739) 7.126 16.578 ( -5.302 0.847 10.730) 11.998 16.809 ( 4.451 5.497 -8.836) 11.318 17.522 ( -2.266 3.014 3.653) 5.250 17.613 ( 2.315 2.443 -3.997) 5.226 18.174 ( 6.894 2.634 1.022) 7.451 18.236 ( -8.603 0.375 -3.389) 9.254 18.351 ( 0.247 -1.992 2.883) 3.513 18.408 ( 1.898 -3.521 -1.533) 4.284 ======================= Grid point 77 (37/44) ======================= q-point: (-0.29 -0.57 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -3.601 -8.652 3.349) 9.952 1.212 ( -6.264 -1.958 -9.264) 11.353 1.301 ( -2.329 -6.370 4.667) 8.233 1.354 ( -3.524 -1.708 1.441) 4.173 1.362 ( 4.105 11.526 -0.277) 12.238 1.482 ( 5.077 4.722 -0.132) 6.935 1.527 ( 0.312 3.661 -0.021) 3.675 1.610 ( -0.335 3.029 -3.060) 4.318 1.719 ( -1.986 3.251 -0.550) 3.849 1.787 ( 1.796 -1.284 -1.702) 2.788 1.866 ( -0.044 -0.033 2.749) 2.749 1.938 ( 0.210 -1.931 -1.742) 2.610 2.075 ( 1.560 -1.923 3.791) 4.528 2.151 ( 0.247 -3.884 -3.216) 5.049 2.325 ( -3.321 -5.290 4.962) 7.977 2.432 ( -3.068 -4.660 -3.062) 6.364 2.503 ( -0.051 1.099 2.847) 3.052 2.593 ( 2.066 -4.397 -3.140) 5.784 2.648 ( -0.446 3.764 2.787) 4.704 2.725 ( 0.740 0.362 1.855) 2.030 2.848 ( -1.734 0.706 1.166) 2.206 2.880 ( -0.353 -3.120 0.305) 3.155 2.908 ( -0.502 0.423 -2.757) 2.834 2.925 ( 1.666 -3.249 -1.110) 3.816 2.998 ( 0.875 0.352 1.191) 1.519 3.077 ( 3.988 -0.584 -0.564) 4.069 3.121 ( 0.367 1.450 -0.204) 1.509 3.142 ( -0.017 0.669 -3.406) 3.471 3.337 ( -4.039 0.749 1.619) 4.415 3.396 ( -0.298 1.036 -1.168) 1.590 3.432 ( -4.472 -0.021 1.392) 4.684 3.492 ( -0.271 -0.087 -1.137) 1.172 3.794 ( 0.576 -5.574 1.079) 5.707 3.802 ( 1.311 -3.778 -1.068) 4.139 3.839 ( -0.477 -3.108 3.269) 4.536 3.906 ( 0.580 -2.129 0.133) 2.211 3.957 ( 1.020 1.609 -0.100) 1.908 3.987 ( 3.406 2.238 -2.236) 4.649 4.081 ( 0.090 0.712 2.247) 2.359 4.157 ( 0.763 2.250 -2.875) 3.730 4.198 ( -2.960 -1.398 0.151) 3.277 4.219 ( -0.239 0.362 0.365) 0.567 4.252 ( -0.399 2.017 1.165) 2.363 4.308 ( 2.058 1.482 -1.376) 2.885 4.351 ( 3.297 -3.299 1.246) 4.827 4.378 ( 2.988 -2.508 -1.843) 4.314 4.432 ( -1.373 -1.268 1.187) 2.213 4.502 ( 1.254 -2.240 -1.243) 2.852 4.528 ( 1.492 -1.857 -0.396) 2.415 4.588 ( 5.177 -2.441 0.906) 5.795 4.665 ( -0.333 0.495 3.578) 3.628 4.750 ( -2.172 2.301 1.081) 3.344 4.762 ( 0.132 2.137 -3.809) 4.370 4.824 ( 0.393 1.577 0.935) 1.875 4.832 ( -0.952 3.363 0.535) 3.536 4.892 ( -0.617 1.660 -1.977) 2.654 4.930 ( -2.348 1.628 0.002) 2.857 4.958 ( -0.932 3.231 -1.381) 3.635 4.974 ( -2.222 0.544 3.107) 3.859 5.059 ( -1.605 1.841 1.021) 2.647 5.089 ( 0.254 -0.631 -0.351) 0.765 5.140 ( 0.400 -0.771 0.982) 1.311 5.172 ( -2.187 0.734 -1.942) 3.016 5.194 ( -0.274 0.880 -3.632) 3.747 5.255 ( 0.929 -0.123 -0.853) 1.267 5.281 ( 2.046 1.020 1.717) 2.859 5.302 ( 1.700 0.118 0.394) 1.749 5.363 ( 3.053 -0.807 -2.125) 3.806 5.429 ( 0.021 1.277 5.037) 5.197 5.508 ( -1.322 -0.148 -2.791) 3.092 5.639 ( -1.674 1.062 -1.095) 2.265 5.670 ( 0.115 0.343 -0.123) 0.382 5.691 ( -0.725 1.890 -0.930) 2.227 5.732 ( 1.672 0.803 -0.654) 1.967 5.781 ( -1.798 0.633 0.132) 1.911 5.808 ( 0.773 1.389 -0.507) 1.669 5.891 ( -1.086 1.813 2.622) 3.368 5.939 ( 0.370 0.898 0.331) 1.026 5.954 ( 0.346 0.565 3.331) 3.396 5.981 ( 0.470 0.288 -1.059) 1.194 6.003 ( -0.154 0.740 -1.492) 1.672 6.026 ( 1.124 0.264 -1.341) 1.770 6.100 ( -0.482 1.575 2.110) 2.677 6.127 ( -1.207 2.242 -0.669) 2.632 6.155 ( -1.006 0.867 1.932) 2.344 6.188 ( 1.247 -0.597 -0.008) 1.382 6.279 ( -0.676 -1.106 -0.179) 1.309 6.314 ( 1.293 0.610 -1.517) 2.085 6.359 ( -2.024 -3.147 4.039) 5.506 6.481 ( 1.278 -5.891 -4.113) 7.298 6.607 ( -2.096 -1.207 1.489) 2.840 6.668 ( 1.880 -2.216 -0.338) 2.926 6.772 ( -2.732 2.434 0.412) 3.683 6.820 ( 1.111 1.106 -0.283) 1.593 7.284 ( -4.057 6.217 -0.240) 7.428 7.350 ( 2.010 3.488 -0.505) 4.057 13.085 ( -0.331 0.804 0.081) 0.873 13.095 ( 0.164 0.687 -0.197) 0.733 15.076 ( -5.042 -7.350 0.335) 8.920 15.218 ( 6.746 -9.193 -0.861) 11.435 16.537 ( -4.152 -0.619 5.402) 6.841 16.725 ( 3.946 7.934 -3.742) 9.618 17.449 ( -1.365 3.596 2.894) 4.813 17.569 ( 1.715 4.415 -4.318) 6.409 18.087 ( -12.171 2.025 -1.669) 12.451 18.233 ( 6.433 -0.230 4.305) 7.744 18.423 ( 1.500 -4.072 1.177) 4.497 18.480 ( 2.507 -2.461 -2.944) 4.583 ======================= Grid point 78 (38/44) ======================= q-point: (-0.14 -0.57 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.198 7.086 0.957) 7.153 1.186 ( -3.528 -3.404 -6.865) 8.435 1.216 ( 2.557 7.698 -4.683) 9.366 1.247 ( 3.691 6.710 -3.924) 8.605 1.352 ( 0.544 1.733 -0.883) 2.020 1.442 ( 2.486 3.893 0.789) 4.685 1.547 ( -2.979 -4.969 1.095) 5.896 1.597 ( -4.823 -0.333 3.309) 5.859 1.676 ( 2.841 -4.457 1.794) 5.582 1.827 ( 0.753 2.094 3.563) 4.201 1.852 ( -1.944 -0.438 -1.258) 2.357 1.995 ( 0.417 -2.606 -2.431) 3.588 2.122 ( 0.076 -1.094 6.443) 6.535 2.198 ( -0.661 -2.130 2.178) 3.117 2.385 ( 0.202 -2.321 3.376) 4.102 2.445 ( -1.583 0.325 2.843) 3.271 2.524 ( -1.246 -2.696 -1.422) 3.293 2.618 ( 0.149 -0.982 0.413) 1.075 2.666 ( 0.937 -1.839 -3.003) 3.644 2.757 ( -0.880 -2.753 -1.929) 3.475 2.793 ( -2.059 0.115 0.034) 2.063 2.846 ( 0.652 6.033 -4.854) 7.771 2.944 ( 3.553 -2.146 -1.893) 4.562 2.970 ( 1.848 -1.013 -1.651) 2.677 3.027 ( 3.192 1.151 2.336) 4.120 3.074 ( 0.485 0.440 -1.202) 1.369 3.092 ( 1.510 1.189 -1.369) 2.359 3.195 ( 1.256 -3.878 -0.553) 4.114 3.258 ( -6.872 2.224 2.985) 7.816 3.343 ( -7.002 1.885 0.872) 7.304 3.392 ( -1.446 0.443 -0.334) 1.549 3.497 ( 0.593 -0.881 0.850) 1.360 3.842 ( 1.962 0.389 0.067) 2.001 3.869 ( -0.243 -3.136 0.186) 3.151 3.909 ( 0.221 -0.220 1.346) 1.382 3.937 ( 0.973 1.924 -0.677) 2.260 3.945 ( -0.342 -5.550 1.018) 5.653 3.984 ( 5.019 3.327 -2.221) 6.417 4.102 ( 1.234 -1.994 1.294) 2.678 4.132 ( -0.094 1.170 -0.904) 1.482 4.167 ( -2.914 0.241 -0.128) 2.927 4.201 ( -1.138 1.083 0.448) 1.633 4.233 ( 1.173 -0.158 0.584) 1.320 4.311 ( -0.112 0.170 -0.500) 0.540 4.379 ( 1.122 1.121 0.516) 1.668 4.420 ( 2.593 0.444 -0.987) 2.809 4.510 ( 1.734 -4.861 0.361) 5.174 4.541 ( 1.056 -2.420 0.585) 2.704 4.587 ( -1.599 -1.537 0.349) 2.245 4.627 ( 1.133 0.725 3.040) 3.324 4.712 ( -0.520 -0.132 -0.078) 0.542 4.729 ( 0.508 -0.796 0.143) 0.955 4.739 ( 4.466 -1.811 -1.577) 5.071 4.781 ( -0.755 0.499 -2.938) 3.074 4.805 ( 0.171 0.867 1.277) 1.553 4.853 ( 0.624 2.992 -2.521) 3.962 4.883 ( -1.652 1.675 -0.462) 2.397 4.901 ( -0.582 -1.043 -0.822) 1.450 4.934 ( -3.210 2.197 2.330) 4.535 5.010 ( -3.273 0.387 3.358) 4.705 5.096 ( -0.852 1.885 -3.052) 3.687 5.138 ( -1.315 0.101 0.057) 1.320 5.147 ( -0.170 -0.951 -0.989) 1.383 5.180 ( 0.998 0.307 -0.958) 1.417 5.266 ( 0.806 3.152 3.200) 4.563 5.291 ( 1.815 -1.880 -2.593) 3.681 5.305 ( 0.163 0.323 0.547) 0.656 5.406 ( 4.360 0.954 0.968) 4.567 5.430 ( -0.961 -1.876 1.582) 2.636 5.502 ( -0.331 -0.236 -2.283) 2.319 5.611 ( -1.958 1.732 0.124) 2.617 5.624 ( -1.462 -0.041 -0.618) 1.587 5.681 ( -0.352 0.178 -0.503) 0.639 5.722 ( 0.638 1.450 0.424) 1.640 5.765 ( -1.012 -0.156 -0.359) 1.085 5.806 ( 1.634 0.331 -1.559) 2.283 5.854 ( -0.414 1.889 0.614) 2.029 5.912 ( -1.023 1.043 0.173) 1.471 5.945 ( -0.368 0.451 0.765) 0.961 5.987 ( 0.258 -0.689 0.922) 1.179 6.009 ( 1.614 -0.328 1.178) 2.025 6.042 ( 2.172 0.127 -1.114) 2.445 6.072 ( -0.598 1.648 -0.103) 1.757 6.084 ( -0.911 0.423 -0.460) 1.105 6.148 ( -1.027 -0.479 1.440) 1.832 6.205 ( 1.107 0.469 0.391) 1.264 6.264 ( -1.277 0.578 -0.658) 1.548 6.304 ( 0.106 0.830 0.701) 1.092 6.423 ( 0.535 -3.809 2.974) 4.862 6.535 ( -0.254 -0.182 -1.892) 1.918 6.589 ( -3.542 0.096 -0.517) 3.581 6.697 ( -1.076 1.523 -0.128) 1.869 6.736 ( 1.135 -1.098 0.284) 1.604 6.835 ( 4.275 -0.936 0.014) 4.376 7.131 ( -6.160 5.396 -0.301) 8.195 7.338 ( 2.519 1.068 -0.582) 2.797 13.071 ( -0.254 0.449 -0.047) 0.518 13.088 ( 0.194 0.350 -0.155) 0.429 15.117 ( -4.159 -3.179 -0.270) 5.242 15.409 ( 6.301 -4.444 -0.967) 7.770 16.519 ( -3.703 -1.122 -0.489) 3.901 16.658 ( 3.100 2.927 0.912) 4.360 17.395 ( -0.368 1.945 1.349) 2.395 17.502 ( 0.171 3.581 -2.226) 4.220 17.955 ( -9.029 0.360 -0.642) 9.059 18.299 ( 3.785 -0.033 5.426) 6.616 18.502 ( 1.879 -3.157 -0.680) 3.736 18.527 ( 1.624 -0.703 -2.068) 2.722 ======================= Grid point 83 (39/44) ======================= q-point: (-0.43 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -7.131 -0.000 10.653) 12.820 0.998 ( -9.970 -0.000 12.332) 15.858 1.187 ( 0.464 0.000 -13.397) 13.405 1.302 ( -7.221 -0.000 1.327) 7.342 1.456 ( 5.478 0.000 -14.669) 15.659 1.528 ( 9.083 0.000 -1.553) 9.215 1.693 ( 0.961 0.000 4.243) 4.350 1.721 ( 2.191 0.000 -1.103) 2.453 1.805 ( -6.407 -0.000 5.335) 8.337 1.848 ( -2.122 -0.000 0.473) 2.174 1.858 ( -3.629 -0.000 1.865) 4.081 1.925 ( 0.470 0.000 -2.238) 2.287 2.033 ( 2.136 0.000 -2.062) 2.969 2.042 ( 1.058 0.000 -1.919) 2.192 2.243 ( -5.917 -0.000 0.188) 5.920 2.290 ( -4.059 -0.000 -1.008) 4.183 2.549 ( 1.095 0.000 2.381) 2.620 2.606 ( -0.912 -0.000 2.831) 2.974 2.762 ( 1.223 0.000 2.867) 3.117 2.774 ( 3.078 0.000 2.869) 4.208 2.789 ( -0.126 -0.000 -1.796) 1.801 2.813 ( -1.790 -0.000 -3.253) 3.713 2.818 ( 1.072 0.000 1.489) 1.835 2.871 ( 2.005 0.000 -1.812) 2.702 3.004 ( -2.031 -0.000 1.997) 2.848 3.004 ( 0.574 0.000 2.317) 2.387 3.134 ( -0.545 -0.000 -2.106) 2.175 3.165 ( 1.907 0.000 -2.923) 3.490 3.333 ( -1.771 -0.000 2.902) 3.399 3.395 ( -0.460 -0.000 -2.925) 2.961 3.496 ( -1.612 -0.000 -1.658) 2.312 3.520 ( 1.508 0.000 -0.668) 1.649 3.672 ( 1.268 0.000 0.554) 1.383 3.698 ( 0.501 0.000 -2.575) 2.623 3.772 ( -1.149 -0.000 4.579) 4.721 3.832 ( 1.575 0.000 1.784) 2.380 3.991 ( 0.068 0.000 -0.077) 0.103 4.025 ( 1.888 0.000 -2.393) 3.048 4.138 ( 1.604 0.000 1.308) 2.070 4.171 ( 2.517 0.000 0.033) 2.517 4.188 ( -0.846 -0.000 1.328) 1.574 4.202 ( -2.882 -0.000 -0.023) 2.882 4.240 ( 1.838 0.000 0.097) 1.840 4.252 ( 2.573 0.000 -2.886) 3.867 4.356 ( -0.819 -0.000 -1.136) 1.401 4.379 ( 1.483 0.000 0.412) 1.539 4.420 ( 0.278 0.000 0.119) 0.303 4.471 ( 2.400 0.000 2.762) 3.659 4.498 ( 5.155 0.000 -0.393) 5.170 4.552 ( 3.827 0.000 -2.152) 4.391 4.697 ( -0.287 -0.000 3.259) 3.272 4.784 ( -2.381 -0.000 -4.470) 5.064 4.848 ( -2.354 -0.000 0.374) 2.384 4.859 ( -0.145 -0.000 2.809) 2.812 4.880 ( -3.024 -0.000 0.659) 3.095 4.884 ( -0.362 -0.000 1.800) 1.836 4.970 ( 0.461 0.000 2.343) 2.388 4.982 ( -0.282 -0.000 -1.008) 1.047 5.035 ( -3.837 -0.000 0.154) 3.840 5.053 ( -2.097 -0.000 -2.745) 3.455 5.109 ( 0.282 0.000 -0.050) 0.287 5.128 ( 4.223 0.000 -0.558) 4.259 5.176 ( -2.624 -0.000 -1.267) 2.914 5.244 ( -0.946 -0.000 1.473) 1.751 5.274 ( -0.915 -0.000 -2.620) 2.775 5.285 ( 0.716 0.000 -1.179) 1.379 5.327 ( 1.462 0.000 -0.289) 1.491 5.340 ( 7.534 0.000 -2.338) 7.888 5.478 ( 1.411 0.000 4.953) 5.150 5.509 ( -3.101 -0.000 -2.387) 3.913 5.658 ( -0.048 -0.000 0.383) 0.386 5.659 ( -1.321 -0.000 -0.969) 1.638 5.736 ( 0.459 0.000 -0.414) 0.618 5.738 ( 0.477 0.000 -0.750) 0.889 5.799 ( -2.516 -0.000 0.951) 2.689 5.871 ( -0.469 -0.000 -2.008) 2.062 5.923 ( 0.227 0.000 2.061) 2.074 5.950 ( 1.976 0.000 1.341) 2.388 5.971 ( -0.303 -0.000 0.152) 0.339 5.987 ( 0.025 0.000 -0.729) 0.730 6.027 ( -0.451 -0.000 -1.626) 1.687 6.042 ( 1.498 0.000 0.178) 1.508 6.128 ( -0.744 -0.000 3.095) 3.183 6.148 ( -1.443 -0.000 5.809) 5.986 6.160 ( 0.408 0.000 0.025) 0.409 6.192 ( -0.259 -0.000 1.198) 1.225 6.262 ( -0.954 -0.000 -3.272) 3.409 6.286 ( 2.380 0.000 -3.008) 3.835 6.308 ( -1.634 -0.000 1.685) 2.347 6.342 ( -1.821 -0.000 -2.208) 2.862 6.584 ( -0.393 -0.000 -0.110) 0.408 6.599 ( 0.815 0.000 1.075) 1.349 6.823 ( -1.553 -0.000 0.085) 1.555 6.832 ( -1.073 -0.000 -0.073) 1.075 7.417 ( -2.146 -0.000 0.507) 2.205 7.453 ( -0.242 -0.000 -1.246) 1.269 13.106 ( -0.370 -0.000 0.012) 0.371 13.112 ( 0.063 0.000 0.030) 0.070 14.899 ( -1.357 -0.000 2.372) 2.733 14.986 ( 1.977 0.000 -1.731) 2.628 16.545 ( -5.187 -0.000 11.710) 12.808 16.909 ( 7.075 0.000 -8.844) 11.325 17.524 ( -2.712 -0.000 3.217) 4.208 17.649 ( 1.147 0.000 -2.167) 2.452 18.135 ( -7.641 -0.000 -4.387) 8.811 18.264 ( 2.813 0.000 -0.844) 2.937 18.348 ( -0.961 -0.000 0.095) 0.966 18.394 ( 4.732 0.000 2.002) 5.138 ======================= Grid point 84 (40/44) ======================= q-point: (-0.29 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -9.456 -7.737 6.231) 13.716 1.024 ( -8.460 -13.363 14.190) 21.248 1.115 ( -6.390 1.492 -11.274) 13.044 1.279 ( -6.280 -3.760 -4.309) 8.494 1.532 ( 3.593 -2.827 -8.486) 9.639 1.575 ( 3.484 6.620 0.919) 7.537 1.641 ( -1.187 -0.151 -2.131) 2.444 1.666 ( 1.325 7.976 -3.176) 8.686 1.718 ( -2.885 3.793 5.065) 6.955 1.784 ( -7.282 0.721 3.408) 8.072 1.877 ( -0.938 -3.420 2.162) 4.153 1.908 ( 2.255 2.489 0.287) 3.371 2.073 ( 1.470 -1.916 -0.955) 2.597 2.087 ( 2.373 -3.218 -2.950) 4.969 2.224 ( -2.868 -3.274 2.211) 4.882 2.288 ( -4.744 -5.795 -4.247) 8.610 2.539 ( 0.733 1.573 2.020) 2.663 2.586 ( 0.089 0.352 0.853) 0.927 2.718 ( -0.410 4.903 -0.756) 4.978 2.757 ( -0.107 2.432 0.867) 2.585 2.793 ( 0.201 -1.674 3.405) 3.799 2.824 ( -2.591 -1.329 1.342) 3.206 2.879 ( 2.262 -3.696 -0.889) 4.423 2.926 ( 2.579 -1.859 -0.468) 3.213 3.011 ( 0.402 -1.014 1.442) 1.808 3.058 ( 1.532 -4.848 2.173) 5.530 3.132 ( 1.693 0.388 -3.623) 4.018 3.168 ( 1.248 1.304 -1.699) 2.479 3.313 ( -3.296 0.660 2.276) 4.060 3.381 ( -1.220 0.511 -2.084) 2.468 3.442 ( -1.812 3.381 -0.960) 3.954 3.508 ( 0.266 1.807 -1.209) 2.190 3.716 ( 0.240 -3.144 0.412) 3.180 3.736 ( 0.797 -3.888 -0.525) 4.004 3.806 ( 1.573 -3.184 2.669) 4.443 3.876 ( 1.242 -2.019 1.601) 2.860 3.994 ( 1.537 0.533 0.655) 1.754 4.033 ( 2.097 0.665 -1.597) 2.718 4.119 ( 0.098 2.542 -0.305) 2.562 4.153 ( -1.711 0.006 0.115) 1.715 4.190 ( -1.527 0.091 -0.096) 1.533 4.221 ( 0.743 0.338 -0.051) 0.818 4.283 ( 4.310 -1.515 -0.427) 4.589 4.329 ( 2.953 -0.894 0.728) 3.171 4.340 ( 2.957 -2.978 -1.932) 4.620 4.379 ( 3.030 1.291 -0.842) 3.399 4.418 ( -0.269 0.619 1.122) 1.309 4.521 ( 2.865 -0.774 0.773) 3.067 4.555 ( 6.139 0.787 -0.426) 6.204 4.615 ( 5.135 -1.183 1.361) 5.443 4.683 ( 0.726 0.807 1.516) 1.864 4.743 ( -3.543 0.530 -1.743) 3.984 4.800 ( -0.791 2.474 -1.168) 2.848 4.833 ( -5.411 0.441 -0.580) 5.460 4.846 ( 0.020 0.941 1.918) 2.137 4.893 ( 0.807 0.655 1.817) 2.093 4.950 ( -0.988 2.776 -0.562) 3.000 4.973 ( -0.638 0.316 2.268) 2.377 5.003 ( -1.498 3.069 -2.674) 4.338 5.020 ( -3.073 -1.831 0.644) 3.635 5.130 ( -0.173 -1.585 1.005) 1.885 5.141 ( 2.770 2.857 -1.152) 4.143 5.144 ( -2.197 0.143 -1.585) 2.713 5.212 ( -0.458 1.997 -4.160) 4.637 5.251 ( -1.061 0.148 0.148) 1.081 5.291 ( -0.437 -0.046 -0.863) 0.968 5.338 ( 1.175 0.231 1.943) 2.283 5.409 ( 6.592 1.049 -1.809) 6.916 5.478 ( 1.551 1.779 2.907) 3.745 5.487 ( -0.854 -0.078 -0.855) 1.211 5.640 ( -0.963 0.653 -0.806) 1.416 5.666 ( -0.229 -0.612 0.196) 0.682 5.714 ( -1.236 2.028 -1.454) 2.785 5.748 ( 0.741 -0.422 -0.805) 1.172 5.767 ( -2.504 0.457 0.483) 2.590 5.827 ( -2.110 2.138 0.393) 3.029 5.921 ( 0.302 0.951 1.583) 1.872 5.953 ( -0.041 1.304 0.029) 1.305 5.966 ( -0.307 0.036 0.887) 0.940 5.991 ( 0.604 0.318 0.381) 0.782 6.017 ( 1.011 0.819 -2.073) 2.447 6.047 ( 1.505 0.884 -0.376) 1.786 6.121 ( -1.061 1.516 2.883) 3.426 6.128 ( -0.699 0.038 2.872) 2.956 6.185 ( -1.585 1.662 -0.177) 2.304 6.195 ( 0.986 -0.062 0.454) 1.088 6.238 ( 0.610 -2.673 0.235) 2.752 6.290 ( -3.291 -1.349 0.833) 3.653 6.325 ( -1.704 -0.528 -2.001) 2.680 6.374 ( 1.217 -6.781 -1.988) 7.171 6.580 ( -0.544 -0.077 0.279) 0.616 6.642 ( 1.799 -2.962 0.630) 3.522 6.779 ( -3.049 2.037 0.093) 3.668 6.824 ( -1.232 -0.503 -0.050) 1.332 7.344 ( -4.196 5.104 -0.014) 6.607 7.412 ( -0.628 3.109 -0.692) 3.246 13.095 ( -0.403 0.743 0.001) 0.845 13.106 ( -0.140 0.632 -0.006) 0.647 14.930 ( -2.242 -4.954 0.926) 5.516 15.105 ( 4.431 -10.251 -1.041) 11.216 16.503 ( -4.813 0.496 9.847) 10.972 16.910 ( 7.152 7.781 -5.386) 11.862 17.486 ( -1.827 2.048 2.707) 3.855 17.635 ( 0.524 1.758 -2.424) 3.040 18.017 ( -9.404 3.606 -6.131) 11.791 18.277 ( 2.155 0.278 2.889) 3.615 18.368 ( 0.610 -3.783 1.394) 4.078 18.478 ( 4.718 -2.208 -1.036) 5.311 ======================= Grid point 85 (41/44) ======================= q-point: (-0.14 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -8.360 -12.104 0.596) 14.723 1.044 ( -6.412 -3.346 -9.669) 12.075 1.210 ( -10.484 -1.341 -3.045) 10.999 1.224 ( -7.601 -12.818 5.375) 15.842 1.452 ( 1.117 3.813 3.007) 4.983 1.509 ( -1.971 8.794 -2.246) 9.287 1.586 ( 3.780 1.049 0.239) 3.930 1.618 ( -0.372 6.053 1.182) 6.179 1.655 ( -2.575 0.462 2.348) 3.515 1.778 ( -1.360 -6.187 -2.468) 6.798 1.881 ( 2.071 3.018 0.562) 3.703 1.951 ( 0.903 -2.238 3.679) 4.400 2.100 ( -0.495 -2.271 -1.557) 2.797 2.147 ( 0.690 -2.157 0.548) 2.330 2.330 ( 1.031 -6.872 -1.360) 7.081 2.339 ( -1.604 -7.254 -2.110) 7.723 2.541 ( 4.010 2.565 0.541) 4.791 2.622 ( 0.579 -3.206 0.537) 3.302 2.648 ( -0.943 2.388 2.011) 3.261 2.723 ( -0.388 0.456 1.102) 1.254 2.765 ( -5.755 1.318 -1.441) 6.078 2.861 ( 1.881 -3.621 1.497) 4.346 2.942 ( 0.434 0.100 -1.726) 1.783 2.965 ( 3.382 -2.494 -0.690) 4.258 3.066 ( 0.791 -3.158 1.997) 3.819 3.119 ( -0.053 -0.163 -2.238) 2.244 3.123 ( 1.937 3.421 -2.279) 4.544 3.178 ( 4.879 0.177 -0.420) 4.900 3.239 ( -4.730 3.277 1.963) 6.079 3.327 ( -3.638 2.538 1.102) 4.571 3.391 ( -0.239 1.025 -0.721) 1.276 3.487 ( 0.192 0.030 -1.118) 1.135 3.767 ( -1.802 -3.999 1.261) 4.563 3.827 ( -0.773 -6.323 1.035) 6.454 3.881 ( 2.561 -1.477 0.673) 3.032 3.905 ( 0.154 -1.052 0.004) 1.063 3.980 ( 0.541 2.409 -0.168) 2.474 4.065 ( 3.270 -0.420 -1.121) 3.482 4.092 ( -0.828 0.021 0.333) 0.893 4.138 ( 0.753 1.250 -0.660) 1.601 4.166 ( -1.108 0.553 -0.240) 1.261 4.219 ( -0.225 0.918 0.066) 0.948 4.264 ( 0.973 2.616 1.296) 3.077 4.334 ( 0.385 1.932 -1.570) 2.519 4.397 ( -0.895 1.207 1.975) 2.482 4.441 ( 3.954 -1.916 -0.090) 4.395 4.479 ( 5.231 -3.536 -0.138) 6.316 4.549 ( 2.149 -0.706 -0.666) 2.358 4.589 ( 4.150 2.246 0.392) 4.735 4.650 ( 1.660 -0.633 2.502) 3.069 4.702 ( -2.516 -1.096 0.456) 2.782 4.728 ( 2.294 1.235 -0.944) 2.770 4.760 ( -3.117 0.817 -0.838) 3.330 4.787 ( 4.703 0.319 -1.591) 4.975 4.841 ( 1.060 1.851 0.119) 2.136 4.873 ( -2.553 2.195 -1.130) 3.551 4.886 ( -0.210 0.223 0.298) 0.427 4.917 ( -0.419 3.701 -1.919) 4.190 4.973 ( 0.014 1.632 4.211) 4.516 4.994 ( -2.203 1.975 0.495) 3.000 5.116 ( -2.701 0.631 -3.161) 4.206 5.119 ( 0.005 0.845 -0.561) 1.015 5.131 ( -0.437 0.111 0.960) 1.061 5.190 ( 0.554 0.191 -2.706) 2.769 5.256 ( -0.628 -1.757 -0.825) 2.041 5.289 ( -0.907 -0.973 0.509) 1.424 5.334 ( -0.259 1.639 2.749) 3.211 5.428 ( 1.831 1.546 -1.262) 2.709 5.474 ( 3.388 1.755 0.949) 3.932 5.491 ( 0.140 -0.527 -0.373) 0.661 5.623 ( -2.859 2.872 0.031) 4.052 5.625 ( 0.256 0.869 -1.258) 1.551 5.681 ( -0.358 0.147 -0.520) 0.649 5.741 ( -1.120 0.221 0.464) 1.233 5.756 ( -0.128 0.587 1.034) 1.196 5.801 ( -0.548 -0.883 -0.850) 1.343 5.903 ( -2.796 2.183 -3.249) 4.810 5.904 ( 0.661 1.566 0.830) 1.891 5.957 ( -0.516 1.170 2.675) 2.965 5.987 ( 0.697 0.041 0.236) 0.737 6.022 ( 1.231 -0.090 1.291) 1.786 6.061 ( 1.846 -0.094 -1.582) 2.433 6.085 ( -1.460 1.478 1.446) 2.531 6.109 ( -0.557 3.049 -1.024) 3.265 6.133 ( -0.491 -0.572 1.883) 2.028 6.214 ( -0.638 -0.019 -0.244) 0.684 6.256 ( -0.563 -0.330 0.777) 1.015 6.299 ( -2.563 -0.370 0.922) 2.749 6.360 ( 1.648 -5.433 1.105) 5.784 6.485 ( -0.326 -4.874 -2.283) 5.392 6.569 ( -1.063 0.593 -0.091) 1.220 6.709 ( -0.874 1.103 -0.274) 1.434 6.718 ( 0.106 -1.639 0.764) 1.811 6.839 ( 1.549 -2.237 -0.087) 2.722 7.177 ( -6.246 7.453 -0.238) 9.727 7.366 ( -0.540 1.309 -0.465) 1.490 13.078 ( -0.297 0.738 -0.062) 0.798 13.094 ( -0.183 0.460 -0.137) 0.513 15.009 ( -1.101 -6.129 0.037) 6.227 15.344 ( 4.958 -10.075 -1.627) 11.346 16.465 ( -3.855 -0.427 6.243) 7.349 16.805 ( 3.880 9.706 -2.075) 10.656 17.434 ( -0.414 2.548 1.041) 2.783 17.589 ( 1.119 5.809 -3.268) 6.758 17.869 ( -6.962 0.100 -2.170) 7.293 18.319 ( 2.051 -1.440 4.801) 5.415 18.456 ( 1.278 -4.404 -0.061) 4.586 18.536 ( 2.205 -0.355 -1.645) 2.774 ======================= Grid point 91 (42/44) ======================= q-point: (-0.29 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -10.188 -0.000 13.350) 16.793 0.808 ( -11.211 -0.000 15.561) 19.179 1.093 ( -10.846 -0.000 -7.385) 13.121 1.121 ( -2.349 -0.000 -15.421) 15.599 1.492 ( -22.274 -0.000 6.682) 23.255 1.512 ( -0.760 -0.000 -11.836) 11.860 1.675 ( 4.320 0.000 -0.327) 4.333 1.677 ( -11.022 -0.000 4.779) 12.013 1.741 ( -0.822 -0.000 7.190) 7.236 1.784 ( 3.579 0.000 -4.890) 6.060 1.868 ( 3.307 0.000 -0.885) 3.424 1.952 ( 2.187 0.000 -0.506) 2.244 2.054 ( 0.467 0.000 -0.161) 0.494 2.066 ( -1.774 -0.000 -0.264) 1.793 2.187 ( 0.725 0.000 -1.295) 1.484 2.206 ( 1.707 0.000 -4.259) 4.588 2.528 ( -5.729 -0.000 4.216) 7.114 2.583 ( 2.544 0.000 0.097) 2.546 2.766 ( -1.276 -0.000 -4.035) 4.232 2.780 ( -0.086 -0.000 -2.741) 2.743 2.817 ( 2.304 0.000 5.783) 6.225 2.840 ( 0.836 0.000 0.871) 1.207 2.873 ( -1.385 -0.000 -3.424) 3.693 2.877 ( 3.719 0.000 4.414) 5.771 3.002 ( -1.087 -0.000 2.265) 2.513 3.026 ( 3.204 0.000 4.110) 5.211 3.158 ( 3.520 0.000 -4.806) 5.957 3.189 ( 0.376 0.000 0.811) 0.894 3.295 ( -2.110 -0.000 2.790) 3.498 3.385 ( 0.031 0.000 -3.208) 3.209 3.456 ( -1.290 -0.000 -1.052) 1.664 3.530 ( -0.037 -0.000 -1.376) 1.376 3.696 ( 0.685 0.000 0.032) 0.685 3.735 ( 4.165 0.000 -2.967) 5.114 3.781 ( 0.935 0.000 4.513) 4.609 3.885 ( 2.523 0.000 1.167) 2.780 3.997 ( -0.294 -0.000 1.795) 1.819 4.063 ( 1.387 0.000 -1.324) 1.918 4.122 ( -3.221 -0.000 -0.929) 3.352 4.144 ( -2.844 -0.000 2.147) 3.563 4.172 ( 1.054 0.000 -1.839) 2.120 4.221 ( 0.415 0.000 0.985) 1.069 4.329 ( 5.080 0.000 0.081) 5.081 4.336 ( 0.920 0.000 -1.743) 1.971 4.374 ( 6.788 0.000 -1.481) 6.948 4.409 ( 3.274 0.000 0.366) 3.294 4.438 ( 1.000 0.000 0.582) 1.157 4.555 ( 3.914 0.000 0.731) 3.981 4.611 ( 2.817 0.000 2.477) 3.751 4.662 ( 3.173 0.000 -0.419) 3.201 4.699 ( -1.672 -0.000 -1.229) 2.075 4.710 ( 2.255 0.000 -0.608) 2.336 4.792 ( -2.723 -0.000 0.725) 2.818 4.811 ( 0.030 0.000 -0.947) 0.947 4.889 ( 1.934 0.000 3.211) 3.748 4.893 ( 0.226 0.000 2.924) 2.933 4.943 ( -2.269 -0.000 0.576) 2.341 4.970 ( -1.157 -0.000 -4.309) 4.462 5.005 ( 0.070 0.000 -2.315) 2.316 5.024 ( 1.244 0.000 1.971) 2.331 5.096 ( -1.055 -0.000 0.107) 1.061 5.131 ( -0.614 -0.000 -1.701) 1.809 5.195 ( 1.198 0.000 -0.747) 1.412 5.216 ( -1.825 -0.000 -5.113) 5.429 5.239 ( -1.671 -0.000 0.701) 1.812 5.274 ( -1.796 -0.000 -0.801) 1.966 5.346 ( -0.191 -0.000 2.567) 2.575 5.475 ( 0.475 0.000 0.779) 0.912 5.497 ( 6.500 0.000 -2.398) 6.928 5.519 ( 1.501 0.000 -0.187) 1.513 5.639 ( -0.020 -0.000 0.080) 0.082 5.656 ( -0.179 -0.000 0.663) 0.687 5.728 ( -0.794 -0.000 -0.341) 0.864 5.731 ( -1.153 -0.000 -2.501) 2.754 5.747 ( -2.311 -0.000 0.658) 2.402 5.828 ( -2.381 -0.000 1.382) 2.753 5.935 ( 0.522 0.000 1.263) 1.367 5.942 ( -2.886 -0.000 -3.446) 4.495 5.978 ( 0.952 0.000 0.581) 1.115 6.004 ( 0.849 0.000 3.789) 3.882 6.039 ( 2.009 0.000 -2.939) 3.560 6.081 ( 1.842 0.000 0.515) 1.913 6.124 ( -0.731 -0.000 2.144) 2.265 6.132 ( -1.307 -0.000 4.777) 4.953 6.170 ( -0.131 -0.000 0.234) 0.268 6.196 ( 0.229 0.000 0.417) 0.476 6.209 ( -2.686 -0.000 -1.940) 3.313 6.251 ( -3.687 -0.000 1.463) 3.967 6.272 ( -3.364 -0.000 -3.000) 4.507 6.319 ( 0.004 0.000 0.133) 0.133 6.604 ( 3.063 0.000 -1.843) 3.574 6.621 ( 1.108 0.000 2.487) 2.723 6.773 ( -2.976 -0.000 -0.000) 2.976 6.788 ( -2.920 -0.000 0.157) 2.924 7.340 ( -5.539 -0.000 0.718) 5.585 7.428 ( -1.792 -0.000 -2.015) 2.696 13.097 ( -0.422 -0.000 -0.100) 0.434 13.109 ( -0.399 -0.000 0.196) 0.444 14.881 ( -0.910 -0.000 1.591) 1.833 15.028 ( 2.484 0.000 -1.543) 2.924 16.473 ( -4.801 -0.000 12.248) 13.156 17.078 ( 9.941 0.000 -1.925) 10.126 17.487 ( -1.316 -0.000 2.721) 3.023 17.630 ( -2.063 -0.000 -0.241) 2.077 17.972 ( -5.161 -0.000 -11.499) 12.604 18.293 ( 0.612 0.000 0.593) 0.852 18.336 ( -0.128 -0.000 -0.771) 0.781 18.510 ( 5.453 0.000 2.941) 6.196 ======================= Grid point 92 (43/44) ======================= q-point: (-0.14 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -10.936 -7.699 8.467) 15.829 0.888 ( -9.497 -14.803 14.434) 22.752 0.946 ( -7.392 -0.015 -12.422) 14.455 1.074 ( -9.941 0.303 -12.587) 16.042 1.280 ( -22.389 -5.050 10.679) 25.314 1.521 ( -5.770 -6.971 -2.472) 9.381 1.590 ( -5.726 0.176 1.440) 5.907 1.694 ( 1.770 8.192 -3.593) 9.119 1.710 ( 2.061 0.408 -6.183) 6.530 1.747 ( 1.426 1.610 3.631) 4.220 1.911 ( 2.072 -0.566 2.673) 3.429 1.986 ( 4.664 -0.599 1.097) 4.828 2.062 ( -0.290 0.182 -1.179) 1.228 2.107 ( -1.371 -5.972 -1.415) 6.289 2.202 ( -0.858 -1.943 -2.791) 3.507 2.272 ( 5.493 -3.593 -3.346) 7.367 2.534 ( -3.707 -5.662 3.316) 7.536 2.624 ( 5.144 0.030 -0.254) 5.151 2.696 ( -0.606 5.410 0.888) 5.515 2.730 ( -3.716 2.115 -1.819) 4.647 2.775 ( 2.700 3.281 -1.623) 4.548 2.879 ( 3.790 0.643 4.479) 5.902 2.905 ( -0.684 -3.512 -0.040) 3.578 2.947 ( -0.020 -2.516 0.923) 2.680 3.007 ( -0.849 -2.280 0.737) 2.542 3.103 ( 1.831 -3.042 2.533) 4.361 3.187 ( 1.266 0.612 1.093) 1.781 3.198 ( 2.896 -1.222 -2.708) 4.149 3.263 ( -1.501 2.405 1.551) 3.231 3.353 ( -1.107 2.713 -1.817) 3.448 3.426 ( 0.711 2.398 -1.234) 2.789 3.508 ( 0.558 1.848 -1.612) 2.515 3.733 ( 0.406 -3.131 0.849) 3.269 3.740 ( 1.137 0.464 0.722) 1.424 3.865 ( 1.175 -1.870 0.950) 2.404 3.892 ( 1.496 -1.694 -1.291) 2.603 4.020 ( -3.998 0.834 1.040) 4.214 4.038 ( 1.875 -0.818 2.543) 3.264 4.098 ( 0.256 0.521 -2.167) 2.243 4.137 ( -2.238 -1.391 0.839) 2.766 4.175 ( 2.189 0.500 -1.595) 2.755 4.229 ( -0.127 0.266 0.790) 0.843 4.324 ( -0.115 1.730 -1.711) 2.436 4.329 ( -1.818 0.959 -0.368) 2.088 4.425 ( 0.533 1.336 1.974) 2.443 4.464 ( 6.302 -1.593 1.276) 6.624 4.514 ( 7.547 -1.474 -0.925) 7.745 4.566 ( 1.916 0.936 -0.532) 2.198 4.635 ( -1.158 -0.875 2.428) 2.829 4.669 ( 0.930 -1.520 0.047) 1.782 4.692 ( 4.222 2.706 -0.942) 5.103 4.731 ( -2.204 -0.041 -0.252) 2.219 4.779 ( 2.246 1.572 -1.008) 2.921 4.826 ( 3.399 -0.366 0.999) 3.561 4.864 ( 1.262 0.101 -0.241) 1.289 4.906 ( -0.506 3.096 -1.290) 3.392 4.938 ( 0.475 4.721 -0.495) 4.771 4.944 ( 0.999 -0.326 0.136) 1.060 5.002 ( 1.421 -1.635 1.646) 2.720 5.019 ( 1.840 3.215 2.235) 4.326 5.091 ( -2.077 0.160 -2.839) 3.521 5.134 ( 0.114 0.564 -0.583) 0.819 5.146 ( -2.095 2.680 -1.320) 3.649 5.182 ( -2.425 -0.131 -2.817) 3.720 5.222 ( -1.981 -0.381 -0.050) 2.018 5.264 ( -0.430 -0.626 -0.265) 0.805 5.341 ( -1.677 0.258 1.977) 2.605 5.486 ( 0.851 0.033 -0.804) 1.171 5.494 ( 0.096 3.809 -1.118) 3.971 5.526 ( 1.342 1.044 -0.918) 1.933 5.640 ( -0.037 0.986 0.454) 1.087 5.651 ( -0.432 1.979 -1.011) 2.264 5.680 ( 0.074 0.391 0.152) 0.426 5.726 ( -1.029 -0.201 0.718) 1.271 5.754 ( -0.266 -2.074 -1.317) 2.471 5.790 ( -1.351 1.829 3.262) 3.976 5.887 ( -3.549 1.392 -4.491) 5.891 5.941 ( 0.681 0.524 0.568) 1.030 5.978 ( 0.313 1.087 2.211) 2.484 6.006 ( 0.702 1.295 1.552) 2.140 6.038 ( 0.449 1.050 -0.011) 1.142 6.077 ( 0.827 0.715 -0.110) 1.099 6.096 ( -2.636 1.671 1.494) 3.460 6.124 ( -0.559 -0.130 1.676) 1.772 6.153 ( 0.133 2.285 -1.290) 2.627 6.196 ( -2.584 0.498 0.165) 2.637 6.231 ( -0.989 -4.047 2.027) 4.633 6.247 ( -0.667 -1.943 0.609) 2.143 6.278 ( -0.490 -4.836 -1.640) 5.130 6.376 ( -1.030 -6.656 -0.945) 6.801 6.597 ( 2.239 2.231 0.520) 3.204 6.691 ( 1.679 -2.439 0.483) 3.000 6.716 ( -2.271 1.652 -0.178) 2.814 6.798 ( -0.007 -3.493 0.118) 3.495 7.225 ( -7.189 5.886 0.091) 9.292 7.372 ( -3.287 2.152 -1.697) 4.280 13.087 ( -0.327 0.652 -0.150) 0.744 13.099 ( -0.523 0.548 0.028) 0.758 14.910 ( 0.431 -4.803 0.516) 4.850 15.187 ( 3.390 -12.697 -3.177) 13.520 16.444 ( -2.578 0.440 13.110) 13.368 17.037 ( 3.256 12.282 1.467) 12.791 17.466 ( -0.494 1.731 2.208) 2.849 17.654 ( 3.927 -1.311 -2.941) 5.078 17.851 ( -3.654 5.716 -9.420) 11.609 18.319 ( 1.667 -1.502 1.002) 2.457 18.383 ( 0.737 -5.334 0.708) 5.431 18.559 ( 2.233 1.095 1.120) 2.728 ======================= Grid point 99 (44/44) ======================= q-point: (-0.14 -0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.39e-05 7.39e-05 7.39e-05 7.39e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -7.649 -0.000 19.482) 20.930 0.620 ( -12.858 -0.000 16.947) 21.273 0.804 ( -14.145 -0.000 -12.772) 19.058 0.972 ( -26.147 -0.000 16.700) 31.025 1.034 ( -1.882 -0.000 -17.605) 17.705 1.375 ( -3.545 -0.000 -7.552) 8.343 1.520 ( -7.432 -0.000 -0.667) 7.462 1.702 ( -0.775 -0.000 -5.477) 5.532 1.731 ( -1.869 -0.000 8.435) 8.639 1.835 ( 3.080 0.000 -6.689) 7.364 1.944 ( 3.563 0.000 1.409) 3.832 1.993 ( -2.727 -0.000 0.135) 2.730 1.993 ( 1.502 0.000 -2.362) 2.799 2.073 ( 0.953 0.000 2.021) 2.234 2.216 ( 1.934 0.000 -2.032) 2.806 2.305 ( 4.394 0.000 -5.019) 6.671 2.445 ( -1.369 -0.000 4.264) 4.478 2.662 ( 1.874 0.000 0.225) 1.887 2.717 ( -0.501 -0.000 -1.941) 2.005 2.790 ( 1.985 0.000 -2.521) 3.209 2.814 ( -3.371 -0.000 4.011) 5.240 2.871 ( 2.569 0.000 -3.843) 4.623 2.880 ( 1.692 0.000 1.341) 2.159 2.950 ( 1.834 0.000 7.586) 7.804 2.978 ( -1.490 -0.000 0.807) 1.694 3.093 ( 1.561 0.000 4.233) 4.512 3.176 ( -1.886 -0.000 3.318) 3.817 3.218 ( 2.892 0.000 -5.328) 6.062 3.277 ( -0.005 -0.000 1.237) 1.237 3.369 ( -0.654 -0.000 -2.987) 3.057 3.451 ( 0.629 0.000 0.995) 1.177 3.537 ( 1.353 0.000 -2.427) 2.779 3.698 ( -0.185 -0.000 0.371) 0.415 3.833 ( 2.805 0.000 3.288) 4.322 3.839 ( 3.929 0.000 -4.306) 5.829 3.878 ( -1.416 -0.000 -3.276) 3.569 3.967 ( -3.749 -0.000 4.927) 6.191 4.070 ( 0.669 0.000 -0.676) 0.951 4.099 ( -1.725 -0.000 1.766) 2.469 4.104 ( 0.718 0.000 -1.411) 1.584 4.209 ( 3.068 0.000 -1.939) 3.629 4.219 ( -0.306 -0.000 1.324) 1.359 4.308 ( -1.825 -0.000 -1.969) 2.685 4.338 ( -2.240 -0.000 1.029) 2.465 4.447 ( 0.579 0.000 2.905) 2.962 4.532 ( 5.496 0.000 2.983) 6.253 4.538 ( 3.536 0.000 -1.360) 3.789 4.599 ( 4.252 0.000 -2.981) 5.193 4.642 ( 0.735 0.000 0.334) 0.807 4.657 ( 2.093 0.000 0.960) 2.303 4.731 ( 0.339 0.000 1.331) 1.373 4.744 ( 1.729 0.000 -0.385) 1.771 4.820 ( 1.479 0.000 0.760) 1.663 4.854 ( 3.197 0.000 -0.240) 3.206 4.864 ( -1.243 -0.000 -1.493) 1.943 4.943 ( 2.070 0.000 1.431) 2.517 4.960 ( 2.851 0.000 1.686) 3.313 5.002 ( 1.347 0.000 -0.317) 1.384 5.007 ( 3.340 0.000 0.907) 3.461 5.072 ( -1.212 -0.000 0.424) 1.284 5.080 ( 2.004 0.000 -3.675) 4.186 5.114 ( -5.244 -0.000 -1.196) 5.379 5.146 ( 0.026 0.000 -2.222) 2.222 5.150 ( -2.299 -0.000 -2.054) 3.083 5.209 ( -1.379 -0.000 -0.097) 1.382 5.249 ( -0.998 -0.000 0.945) 1.374 5.323 ( -1.964 -0.000 -0.007) 1.964 5.485 ( -0.521 -0.000 0.334) 0.619 5.522 ( -6.047 -0.000 -4.690) 7.653 5.528 ( 0.158 0.000 -2.951) 2.955 5.661 ( 1.376 0.000 0.162) 1.386 5.665 ( 0.346 0.000 0.880) 0.946 5.692 ( 0.104 0.000 -0.692) 0.699 5.711 ( -1.366 -0.000 0.062) 1.368 5.727 ( 0.760 0.000 1.183) 1.406 5.811 ( 0.127 0.000 2.944) 2.947 5.858 ( -2.865 -0.000 -4.604) 5.423 5.943 ( -0.645 -0.000 0.286) 0.706 6.012 ( 2.226 0.000 1.039) 2.457 6.024 ( -0.015 -0.000 3.930) 3.930 6.062 ( 0.584 0.000 -0.803) 0.993 6.081 ( -2.582 -0.000 -0.561) 2.643 6.106 ( -1.024 -0.000 1.737) 2.016 6.118 ( -0.992 -0.000 3.646) 3.779 6.136 ( -0.385 -0.000 0.343) 0.516 6.178 ( -1.374 -0.000 -1.627) 2.129 6.195 ( 0.102 0.000 -0.157) 0.187 6.211 ( -0.032 -0.000 0.014) 0.035 6.227 ( -0.386 -0.000 -0.634) 0.742 6.282 ( -3.090 -0.000 1.005) 3.250 6.672 ( 2.983 0.000 2.595) 3.953 6.682 ( 1.468 0.000 -0.296) 1.498 6.734 ( -1.138 -0.000 1.351) 1.766 6.735 ( 2.557 0.000 -1.474) 2.952 7.201 ( -7.436 -0.000 0.719) 7.471 7.349 ( -6.085 -0.000 -5.680) 8.324 13.089 ( -0.256 -0.000 -0.224) 0.341 13.098 ( -0.672 -0.000 0.245) 0.716 14.874 ( 0.117 0.000 1.460) 1.465 15.062 ( 0.300 0.000 -4.532) 4.542 16.478 ( 5.309 0.000 19.415) 20.127 17.156 ( -6.879 -0.000 9.722) 11.910 17.491 ( 0.836 0.000 3.961) 4.049 17.705 ( 10.410 0.000 -4.471) 11.330 17.891 ( 3.309 0.000 -14.079) 14.463 18.302 ( 0.096 0.000 0.775) 0.781 18.337 ( 0.463 0.000 -1.140) 1.231 18.620 ( 3.217 0.000 -2.615) 4.146 =================== 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 3/15876 10.0 155.657 182.056 158.191 -0.000 -49.376 0.000 3/15876 20.0 42.113 50.800 45.621 -0.000 -12.630 0.000 3/15876 30.0 19.319 23.384 21.107 -0.000 -5.662 0.000 3/15876 40.0 11.194 13.548 12.211 -0.000 -3.204 0.000 3/15876 50.0 7.448 8.993 8.090 -0.000 -2.082 0.000 3/15876 60.0 5.445 6.554 5.884 -0.000 -1.490 0.000 3/15876 70.0 4.251 5.101 4.572 -0.000 -1.143 0.000 3/15876 80.0 3.478 4.162 3.725 -0.000 -0.921 0.000 3/15876 90.0 2.944 3.515 3.141 -0.000 -0.770 0.000 3/15876 100.0 2.555 3.045 2.717 -0.000 -0.661 0.000 3/15876 110.0 2.261 2.690 2.397 -0.000 -0.580 0.000 3/15876 120.0 2.031 2.412 2.147 -0.000 -0.517 0.000 3/15876 130.0 1.847 2.190 1.948 -0.000 -0.467 0.000 3/15876 140.0 1.696 2.008 1.784 -0.000 -0.427 0.000 3/15876 150.0 1.570 1.857 1.648 -0.000 -0.393 0.000 3/15876 160.0 1.463 1.728 1.533 -0.000 -0.365 0.000 3/15876 170.0 1.372 1.618 1.435 -0.000 -0.341 0.000 3/15876 180.0 1.292 1.522 1.349 -0.000 -0.320 0.000 3/15876 190.0 1.222 1.437 1.274 -0.000 -0.302 0.000 3/15876 200.0 1.161 1.363 1.207 -0.000 -0.286 0.000 3/15876 210.0 1.105 1.296 1.148 -0.000 -0.271 0.000 3/15876 220.0 1.056 1.236 1.095 -0.000 -0.259 0.000 3/15876 230.0 1.011 1.182 1.047 -0.000 -0.247 0.000 3/15876 240.0 0.970 1.133 1.003 -0.000 -0.237 0.000 3/15876 250.0 0.932 1.088 0.963 -0.000 -0.227 0.000 3/15876 260.0 0.898 1.047 0.927 -0.000 -0.218 0.000 3/15876 270.0 0.866 1.008 0.893 -0.000 -0.210 0.000 3/15876 280.0 0.836 0.973 0.862 -0.000 -0.203 0.000 3/15876 290.0 0.809 0.940 0.833 -0.000 -0.196 0.000 3/15876 300.0 0.783 0.910 0.805 -0.000 -0.189 0.000 3/15876 310.0 0.759 0.881 0.780 -0.000 -0.183 0.000 3/15876 320.0 0.737 0.854 0.757 -0.000 -0.178 0.000 3/15876 330.0 0.716 0.829 0.734 -0.000 -0.172 0.000 3/15876 340.0 0.696 0.806 0.713 -0.000 -0.167 0.000 3/15876 350.0 0.677 0.783 0.694 -0.000 -0.163 0.000 3/15876 360.0 0.660 0.762 0.675 -0.000 -0.158 0.000 3/15876 370.0 0.643 0.742 0.658 -0.000 -0.154 0.000 3/15876 380.0 0.627 0.724 0.641 -0.000 -0.150 0.000 3/15876 390.0 0.612 0.706 0.625 -0.000 -0.146 0.000 3/15876 400.0 0.597 0.689 0.610 -0.000 -0.143 0.000 3/15876 410.0 0.583 0.672 0.596 -0.000 -0.140 0.000 3/15876 420.0 0.570 0.657 0.582 -0.000 -0.136 0.000 3/15876 430.0 0.558 0.642 0.569 -0.000 -0.133 0.000 3/15876 440.0 0.546 0.628 0.557 -0.000 -0.130 0.000 3/15876 450.0 0.534 0.615 0.545 -0.000 -0.127 0.000 3/15876 460.0 0.523 0.602 0.533 -0.000 -0.125 0.000 3/15876 470.0 0.513 0.589 0.522 -0.000 -0.122 0.000 3/15876 480.0 0.503 0.578 0.512 -0.000 -0.120 0.000 3/15876 490.0 0.493 0.566 0.502 -0.000 -0.117 0.000 3/15876 500.0 0.483 0.555 0.492 -0.000 -0.115 0.000 3/15876 510.0 0.474 0.545 0.483 -0.000 -0.113 0.000 3/15876 520.0 0.466 0.535 0.474 -0.000 -0.111 0.000 3/15876 530.0 0.457 0.525 0.465 -0.000 -0.109 0.000 3/15876 540.0 0.449 0.515 0.457 -0.000 -0.107 0.000 3/15876 550.0 0.441 0.506 0.449 -0.000 -0.105 0.000 3/15876 560.0 0.434 0.498 0.441 -0.000 -0.103 0.000 3/15876 570.0 0.427 0.489 0.433 -0.000 -0.101 0.000 3/15876 580.0 0.420 0.481 0.426 -0.000 -0.099 0.000 3/15876 590.0 0.413 0.473 0.419 -0.000 -0.098 0.000 3/15876 600.0 0.406 0.465 0.412 -0.000 -0.096 0.000 3/15876 610.0 0.400 0.458 0.406 -0.000 -0.095 0.000 3/15876 620.0 0.394 0.451 0.400 -0.000 -0.093 0.000 3/15876 630.0 0.388 0.444 0.393 -0.000 -0.092 0.000 3/15876 640.0 0.382 0.437 0.387 -0.000 -0.090 0.000 3/15876 650.0 0.376 0.431 0.382 -0.000 -0.089 0.000 3/15876 660.0 0.371 0.424 0.376 -0.000 -0.088 0.000 3/15876 670.0 0.365 0.418 0.371 -0.000 -0.086 0.000 3/15876 680.0 0.360 0.412 0.365 -0.000 -0.085 0.000 3/15876 690.0 0.355 0.406 0.360 -0.000 -0.084 0.000 3/15876 700.0 0.350 0.401 0.355 -0.000 -0.083 0.000 3/15876 710.0 0.345 0.395 0.350 -0.000 -0.082 0.000 3/15876 720.0 0.341 0.390 0.346 -0.000 -0.080 0.000 3/15876 730.0 0.336 0.385 0.341 -0.000 -0.079 0.000 3/15876 740.0 0.332 0.380 0.336 -0.000 -0.078 0.000 3/15876 750.0 0.328 0.375 0.332 -0.000 -0.077 0.000 3/15876 760.0 0.323 0.370 0.328 -0.000 -0.076 0.000 3/15876 770.0 0.319 0.365 0.324 -0.000 -0.075 0.000 3/15876 780.0 0.315 0.361 0.320 -0.000 -0.074 0.000 3/15876 790.0 0.312 0.356 0.316 -0.000 -0.073 0.000 3/15876 800.0 0.308 0.352 0.312 -0.000 -0.073 0.000 3/15876 810.0 0.304 0.348 0.308 -0.000 -0.072 0.000 3/15876 820.0 0.300 0.343 0.304 -0.000 -0.071 0.000 3/15876 830.0 0.297 0.339 0.301 -0.000 -0.070 0.000 3/15876 840.0 0.294 0.335 0.297 -0.000 -0.069 0.000 3/15876 850.0 0.290 0.332 0.294 -0.000 -0.068 0.000 3/15876 860.0 0.287 0.328 0.291 -0.000 -0.068 0.000 3/15876 870.0 0.284 0.324 0.287 -0.000 -0.067 0.000 3/15876 880.0 0.281 0.320 0.284 -0.000 -0.066 0.000 3/15876 890.0 0.277 0.317 0.281 -0.000 -0.065 0.000 3/15876 900.0 0.274 0.313 0.278 -0.000 -0.065 0.000 3/15876 910.0 0.272 0.310 0.275 -0.000 -0.064 0.000 3/15876 920.0 0.269 0.307 0.272 -0.000 -0.063 0.000 3/15876 930.0 0.266 0.304 0.269 -0.000 -0.063 0.000 3/15876 940.0 0.263 0.300 0.266 -0.000 -0.062 0.000 3/15876 950.0 0.260 0.297 0.264 -0.000 -0.061 0.000 3/15876 960.0 0.258 0.294 0.261 -0.000 -0.061 0.000 3/15876 970.0 0.255 0.291 0.258 -0.000 -0.060 0.000 3/15876 980.0 0.253 0.288 0.256 -0.000 -0.059 0.000 3/15876 990.0 0.250 0.286 0.253 -0.000 -0.059 0.000 3/15876 1000.0 0.248 0.283 0.251 -0.000 -0.058 0.000 3/15876 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:41:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|