----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:01:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.163171750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.750495249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.346645039999999 Atomic positions (fractional): *1 Ga 0.67983906484586 0.75000000000000 0.71826737112227 69.723 2 Ga 0.82016093515414 0.25000000000000 0.21826737112227 69.723 3 Ga 0.17983906484586 0.75000000000000 0.78173262887773 69.723 *4 Ga 0.90542205725434 0.75000000000000 0.90405074560989 69.723 5 Ga 0.59457794274566 0.25000000000000 0.40405074560990 69.723 6 Ga 0.09457794274566 0.25000000000000 0.09594925439011 69.723 7 Ga 0.40542205725434 0.75000000000000 0.59594925439011 69.723 8 Ga 0.32016093515414 0.25000000000000 0.28173262887773 69.723 *9 Rb 0.48403799946340 0.96854754453438 0.22669911518760 85.468 *10 Rb 0.73309104880821 0.96632210678499 0.39964129151472 85.468 11 Rb 0.23309104880821 0.53367789321501 0.10035870848528 85.468 12 Rb 0.76690895119179 0.03367789321501 0.89964129151472 85.468 13 Rb 0.23309104880821 0.96632210678499 0.10035870848528 85.468 14 Rb 0.26690895119179 0.03367789321501 0.60035870848528 85.468 15 Rb 0.76690895119179 0.46632210678499 0.89964129151472 85.468 16 Rb 0.73309104880821 0.53367789321501 0.39964129151472 85.468 17 Rb 0.01596200053660 0.03145245546562 0.72669911518760 85.468 18 Rb 0.51596200053660 0.46854754453438 0.77330088481240 85.468 19 Rb 0.98403799946340 0.53145245546562 0.27330088481240 85.468 20 Rb 0.51596200053660 0.03145245546562 0.77330088481240 85.468 21 Rb 0.01596200053660 0.46854754453438 0.72669911518760 85.468 22 Rb 0.48403799946340 0.53145245546562 0.22669911518760 85.468 23 Rb 0.26690895119179 0.46632210678499 0.60035870848528 85.468 24 Rb 0.98403799946340 0.96854754453438 0.27330088481240 85.468 *25 Sb 0.79824820770410 0.75000000000000 0.11756835877003 121.760 26 Sb 0.70175179229590 0.25000000000000 0.61756835877003 121.760 27 Sb 0.20175179229589 0.25000000000000 0.88243164122997 121.760 28 Sb 0.29824820770410 0.75000000000000 0.38243164122997 121.760 *29 Sb 0.62953455581919 0.75000000000000 0.98384600325604 121.760 30 Sb 0.87046544418081 0.25000000000000 0.48384600325604 121.760 31 Sb 0.37046544418081 0.25000000000000 0.01615399674396 121.760 32 Sb 0.12953455581919 0.75000000000000 0.51615399674396 121.760 *33 Sb 0.84914672874329 0.75000000000000 0.64404739888410 121.760 34 Sb 0.65085327125671 0.25000000000000 0.14404739888410 121.760 35 Sb 0.15085327125671 0.25000000000000 0.35595260111590 121.760 36 Sb 0.34914672874329 0.75000000000000 0.85595260111590 121.760 *37 Sb 0.06651889454156 0.75000000000000 0.99229985654338 121.760 38 Sb 0.43348110545844 0.25000000000000 0.49229985654338 121.760 39 Sb 0.93348110545844 0.25000000000000 0.00770014345662 121.760 40 Sb 0.56651889454156 0.75000000000000 0.50770014345662 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.163171750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.750495249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.346645039999999 Atomic positions (fractional): *1 Ga 0.67983906484586 0.75000000000000 0.71826737112227 69.723 > 1 2 Ga 0.82016093515414 0.25000000000000 0.21826737112227 69.723 > 2 3 Ga 0.17983906484586 0.75000000000000 0.78173262887773 69.723 > 3 *4 Ga 0.90542205725434 0.75000000000000 0.90405074560989 69.723 > 4 5 Ga 0.59457794274566 0.25000000000000 0.40405074560990 69.723 > 5 6 Ga 0.09457794274566 0.25000000000000 0.09594925439011 69.723 > 6 7 Ga 0.40542205725434 0.75000000000000 0.59594925439011 69.723 > 7 8 Ga 0.32016093515414 0.25000000000000 0.28173262887773 69.723 > 8 *9 Rb 0.48403799946340 0.96854754453438 0.22669911518760 85.468 > 9 *10 Rb 0.73309104880821 0.96632210678499 0.39964129151472 85.468 > 10 11 Rb 0.23309104880821 0.53367789321501 0.10035870848528 85.468 > 11 12 Rb 0.76690895119179 0.03367789321501 0.89964129151472 85.468 > 12 13 Rb 0.23309104880821 0.96632210678499 0.10035870848528 85.468 > 13 14 Rb 0.26690895119179 0.03367789321501 0.60035870848528 85.468 > 14 15 Rb 0.76690895119179 0.46632210678499 0.89964129151472 85.468 > 15 16 Rb 0.73309104880821 0.53367789321501 0.39964129151472 85.468 > 16 17 Rb 0.01596200053660 0.03145245546562 0.72669911518760 85.468 > 17 18 Rb 0.51596200053660 0.46854754453438 0.77330088481240 85.468 > 18 19 Rb 0.98403799946340 0.53145245546562 0.27330088481240 85.468 > 19 20 Rb 0.51596200053660 0.03145245546562 0.77330088481240 85.468 > 20 21 Rb 0.01596200053660 0.46854754453438 0.72669911518760 85.468 > 21 22 Rb 0.48403799946340 0.53145245546562 0.22669911518760 85.468 > 22 23 Rb 0.26690895119179 0.46632210678499 0.60035870848528 85.468 > 23 24 Rb 0.98403799946340 0.96854754453438 0.27330088481240 85.468 > 24 *25 Sb 0.79824820770410 0.75000000000000 0.11756835877003 121.760 > 25 26 Sb 0.70175179229590 0.25000000000000 0.61756835877003 121.760 > 26 27 Sb 0.20175179229589 0.25000000000000 0.88243164122997 121.760 > 27 28 Sb 0.29824820770410 0.75000000000000 0.38243164122997 121.760 > 28 *29 Sb 0.62953455581919 0.75000000000000 0.98384600325604 121.760 > 29 30 Sb 0.87046544418081 0.25000000000000 0.48384600325604 121.760 > 30 31 Sb 0.37046544418081 0.25000000000000 0.01615399674396 121.760 > 31 32 Sb 0.12953455581919 0.75000000000000 0.51615399674396 121.760 > 32 *33 Sb 0.84914672874329 0.75000000000000 0.64404739888410 121.760 > 33 34 Sb 0.65085327125671 0.25000000000000 0.14404739888410 121.760 > 34 35 Sb 0.15085327125671 0.25000000000000 0.35595260111590 121.760 > 35 36 Sb 0.34914672874329 0.75000000000000 0.85595260111590 121.760 > 36 *37 Sb 0.06651889454156 0.75000000000000 0.99229985654338 121.760 > 37 38 Sb 0.43348110545844 0.25000000000000 0.49229985654338 121.760 > 38 39 Sb 0.93348110545844 0.25000000000000 0.00770014345662 121.760 > 39 40 Sb 0.56651889454156 0.75000000000000 0.50770014345662 121.760 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.163171750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.750495249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.693290079999997 Atomic positions (fractional): *1 Ga 0.67983906484586 0.75000000000000 0.35913368556114 69.723 > 1 2 Ga 0.67983906484586 0.75000000000000 0.85913368556114 69.723 > 1 3 Ga 0.82016093515414 0.25000000000000 0.10913368556114 69.723 > 2 4 Ga 0.82016093515414 0.25000000000000 0.60913368556114 69.723 > 2 5 Ga 0.17983906484586 0.75000000000000 0.39086631443886 69.723 > 3 6 Ga 0.17983906484586 0.75000000000000 0.89086631443886 69.723 > 3 *7 Ga 0.90542205725434 0.75000000000000 0.45202537280495 69.723 > 4 8 Ga 0.90542205725434 0.75000000000000 0.95202537280495 69.723 > 4 9 Ga 0.59457794274566 0.25000000000000 0.20202537280495 69.723 > 5 10 Ga 0.59457794274566 0.25000000000000 0.70202537280495 69.723 > 5 11 Ga 0.09457794274566 0.25000000000000 0.04797462719505 69.723 > 6 12 Ga 0.09457794274566 0.25000000000000 0.54797462719505 69.723 > 6 13 Ga 0.40542205725434 0.75000000000000 0.29797462719505 69.723 > 7 14 Ga 0.40542205725434 0.75000000000000 0.79797462719505 69.723 > 7 15 Ga 0.32016093515414 0.25000000000000 0.14086631443886 69.723 > 8 16 Ga 0.32016093515414 0.25000000000000 0.64086631443886 69.723 > 8 *17 Rb 0.48403799946340 0.96854754453438 0.11334955759380 85.468 > 9 18 Rb 0.48403799946340 0.96854754453438 0.61334955759380 85.468 > 9 *19 Rb 0.73309104880821 0.96632210678499 0.19982064575736 85.468 > 10 20 Rb 0.73309104880821 0.96632210678499 0.69982064575736 85.468 > 10 21 Rb 0.23309104880821 0.53367789321501 0.05017935424264 85.468 > 11 22 Rb 0.23309104880821 0.53367789321501 0.55017935424264 85.468 > 11 23 Rb 0.76690895119179 0.03367789321501 0.44982064575736 85.468 > 12 24 Rb 0.76690895119179 0.03367789321501 0.94982064575736 85.468 > 12 25 Rb 0.23309104880821 0.96632210678499 0.05017935424264 85.468 > 13 26 Rb 0.23309104880821 0.96632210678499 0.55017935424264 85.468 > 13 27 Rb 0.26690895119179 0.03367789321501 0.30017935424264 85.468 > 14 28 Rb 0.26690895119179 0.03367789321501 0.80017935424264 85.468 > 14 29 Rb 0.76690895119179 0.46632210678499 0.44982064575736 85.468 > 15 30 Rb 0.76690895119179 0.46632210678499 0.94982064575736 85.468 > 15 31 Rb 0.73309104880821 0.53367789321501 0.19982064575736 85.468 > 16 32 Rb 0.73309104880821 0.53367789321501 0.69982064575736 85.468 > 16 33 Rb 0.01596200053660 0.03145245546562 0.36334955759380 85.468 > 17 34 Rb 0.01596200053660 0.03145245546562 0.86334955759380 85.468 > 17 35 Rb 0.51596200053660 0.46854754453438 0.38665044240620 85.468 > 18 36 Rb 0.51596200053660 0.46854754453438 0.88665044240620 85.468 > 18 37 Rb 0.98403799946340 0.53145245546562 0.13665044240620 85.468 > 19 38 Rb 0.98403799946340 0.53145245546562 0.63665044240620 85.468 > 19 39 Rb 0.51596200053660 0.03145245546562 0.38665044240620 85.468 > 20 40 Rb 0.51596200053660 0.03145245546562 0.88665044240620 85.468 > 20 41 Rb 0.01596200053660 0.46854754453438 0.36334955759380 85.468 > 21 42 Rb 0.01596200053660 0.46854754453438 0.86334955759380 85.468 > 21 43 Rb 0.48403799946340 0.53145245546562 0.11334955759380 85.468 > 22 44 Rb 0.48403799946340 0.53145245546562 0.61334955759380 85.468 > 22 45 Rb 0.26690895119179 0.46632210678499 0.30017935424264 85.468 > 23 46 Rb 0.26690895119179 0.46632210678499 0.80017935424264 85.468 > 23 47 Rb 0.98403799946340 0.96854754453438 0.13665044240620 85.468 > 24 48 Rb 0.98403799946340 0.96854754453438 0.63665044240620 85.468 > 24 *49 Sb 0.79824820770410 0.75000000000000 0.05878417938502 121.760 > 25 50 Sb 0.79824820770410 0.75000000000000 0.55878417938502 121.760 > 25 51 Sb 0.70175179229590 0.25000000000000 0.30878417938502 121.760 > 26 52 Sb 0.70175179229590 0.25000000000000 0.80878417938502 121.760 > 26 53 Sb 0.20175179229589 0.25000000000000 0.44121582061498 121.760 > 27 54 Sb 0.20175179229589 0.25000000000000 0.94121582061498 121.760 > 27 55 Sb 0.29824820770410 0.75000000000000 0.19121582061498 121.760 > 28 56 Sb 0.29824820770410 0.75000000000000 0.69121582061498 121.760 > 28 *57 Sb 0.62953455581919 0.75000000000000 0.49192300162802 121.760 > 29 58 Sb 0.62953455581919 0.75000000000000 0.99192300162802 121.760 > 29 59 Sb 0.87046544418081 0.25000000000000 0.24192300162802 121.760 > 30 60 Sb 0.87046544418081 0.25000000000000 0.74192300162802 121.760 > 30 61 Sb 0.37046544418081 0.25000000000000 0.00807699837198 121.760 > 31 62 Sb 0.37046544418081 0.25000000000000 0.50807699837198 121.760 > 31 63 Sb 0.12953455581919 0.75000000000000 0.25807699837198 121.760 > 32 64 Sb 0.12953455581919 0.75000000000000 0.75807699837198 121.760 > 32 *65 Sb 0.84914672874329 0.75000000000000 0.32202369944205 121.760 > 33 66 Sb 0.84914672874329 0.75000000000000 0.82202369944205 121.760 > 33 67 Sb 0.65085327125671 0.25000000000000 0.07202369944205 121.760 > 34 68 Sb 0.65085327125671 0.25000000000000 0.57202369944205 121.760 > 34 69 Sb 0.15085327125671 0.25000000000000 0.17797630055795 121.760 > 35 70 Sb 0.15085327125671 0.25000000000000 0.67797630055795 121.760 > 35 71 Sb 0.34914672874329 0.75000000000000 0.42797630055795 121.760 > 36 72 Sb 0.34914672874329 0.75000000000000 0.92797630055795 121.760 > 36 *73 Sb 0.06651889454156 0.75000000000000 0.49614992827169 121.760 > 37 74 Sb 0.06651889454156 0.75000000000000 0.99614992827169 121.760 > 37 75 Sb 0.43348110545844 0.25000000000000 0.24614992827169 121.760 > 38 76 Sb 0.43348110545844 0.25000000000000 0.74614992827169 121.760 > 38 77 Sb 0.93348110545844 0.25000000000000 0.00385007172831 121.760 > 39 78 Sb 0.93348110545844 0.25000000000000 0.50385007172831 121.760 > 39 79 Sb 0.56651889454156 0.75000000000000 0.25385007172831 121.760 > 40 80 Sb 0.56651889454156 0.75000000000000 0.75385007172831 121.760 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0600567 0.0000000 0.0000000 0.0000000 5.1390617 0.0000000 0.0000000 0.0000000 7.9140581 -------------------------- Born effective charges -------------------------- 1 Ga 2.4057714 0.0000000 1.6416114 0.0000000 -0.4124777 -0.0000000 0.3596718 -0.0000000 1.7525395 2 Ga 2.4057714 0.0000000 -1.6416114 0.0000000 -0.4124777 -0.0000000 -0.3596718 -0.0000000 1.7525395 3 Ga 2.4057714 0.0000000 -1.6416114 0.0000000 -0.4124777 -0.0000000 -0.3596718 -0.0000000 1.7525395 4 Ga 2.9448016 0.0000000 0.7926091 0.0000000 -0.4920152 -0.0000000 -0.0386983 -0.0000000 1.1098823 5 Ga 2.9448016 0.0000000 -0.7926091 0.0000000 -0.4920152 -0.0000000 0.0386983 -0.0000000 1.1098823 6 Ga 2.9448016 0.0000000 0.7926091 0.0000000 -0.4920152 -0.0000000 -0.0386983 -0.0000000 1.1098823 7 Ga 2.9448016 0.0000000 -0.7926091 0.0000000 -0.4920152 -0.0000000 0.0386983 -0.0000000 1.1098823 8 Ga 2.4057714 0.0000000 1.6416114 0.0000000 -0.4124777 -0.0000000 0.3596718 -0.0000000 1.7525395 9 Rb 1.0202308 0.0010187 -0.0050056 -0.0013627 1.3451912 0.0207687 -0.1650837 -0.0794786 1.2560695 10 Rb 0.5924717 0.0186495 -0.1729321 0.0203962 1.2902932 -0.0621263 -0.1028595 -0.2952413 1.1150706 11 Rb 0.5924717 -0.0186495 0.1729321 -0.0203962 1.2902932 -0.0621263 0.1028595 -0.2952413 1.1150706 12 Rb 0.5924717 0.0186495 0.1729321 0.0203962 1.2902932 0.0621263 0.1028595 0.2952413 1.1150706 13 Rb 0.5924717 0.0186495 0.1729321 0.0203962 1.2902932 0.0621263 0.1028595 0.2952413 1.1150706 14 Rb 0.5924717 0.0186495 -0.1729321 0.0203962 1.2902932 -0.0621263 -0.1028595 -0.2952413 1.1150706 15 Rb 0.5924717 -0.0186495 0.1729321 -0.0203962 1.2902932 -0.0621263 0.1028595 -0.2952413 1.1150706 16 Rb 0.5924717 -0.0186495 -0.1729321 -0.0203962 1.2902932 0.0621263 -0.1028595 0.2952413 1.1150706 17 Rb 1.0202308 0.0010187 0.0050056 -0.0013627 1.3451912 -0.0207687 0.1650837 0.0794786 1.2560695 18 Rb 1.0202308 -0.0010187 -0.0050056 0.0013627 1.3451912 -0.0207687 -0.1650837 0.0794786 1.2560695 19 Rb 1.0202308 -0.0010187 0.0050056 0.0013627 1.3451912 0.0207687 0.1650837 -0.0794786 1.2560695 20 Rb 1.0202308 0.0010187 -0.0050056 -0.0013627 1.3451912 0.0207687 -0.1650837 -0.0794786 1.2560695 21 Rb 1.0202308 -0.0010187 0.0050056 0.0013627 1.3451912 0.0207687 0.1650837 -0.0794786 1.2560695 22 Rb 1.0202308 -0.0010187 -0.0050056 0.0013627 1.3451912 -0.0207687 -0.1650837 0.0794786 1.2560695 23 Rb 0.5924717 -0.0186495 -0.1729321 -0.0203962 1.2902932 0.0621263 -0.1028595 0.2952413 1.1150706 24 Rb 1.0202308 0.0010187 0.0050056 -0.0013627 1.3451912 -0.0207687 0.1650837 0.0794786 1.2560695 25 Sb -1.9217686 0.0000000 0.2109154 0.0000000 -1.1172855 -0.0000000 -0.0646234 -0.0000000 -1.9736047 26 Sb -1.9217686 0.0000000 -0.2109154 0.0000000 -1.1172855 -0.0000000 0.0646234 -0.0000000 -1.9736047 27 Sb -1.9217686 0.0000000 0.2109154 0.0000000 -1.1172855 -0.0000000 -0.0646234 -0.0000000 -1.9736047 28 Sb -1.9217686 0.0000000 -0.2109154 0.0000000 -1.1172855 -0.0000000 0.0646234 -0.0000000 -1.9736047 29 Sb -0.9325831 0.0000000 0.2271315 0.0000000 -1.1000231 -0.0000000 0.8375872 -0.0000000 -1.6668791 30 Sb -0.9325831 0.0000000 -0.2271315 0.0000000 -1.1000231 -0.0000000 -0.8375872 -0.0000000 -1.6668791 31 Sb -0.9325831 0.0000000 0.2271315 0.0000000 -1.1000231 -0.0000000 0.8375872 -0.0000000 -1.6668791 32 Sb -0.9325831 0.0000000 -0.2271315 0.0000000 -1.1000231 -0.0000000 -0.8375872 -0.0000000 -1.6668791 33 Sb -2.0527850 0.0000000 -0.6764224 0.0000000 -1.0013615 -0.0000000 -0.3195004 -0.0000000 -2.0979101 34 Sb -2.0527850 0.0000000 0.6764224 0.0000000 -1.0013615 -0.0000000 0.3195004 -0.0000000 -2.0979101 35 Sb -2.0527850 0.0000000 -0.6764224 0.0000000 -1.0013615 -0.0000000 -0.3195004 -0.0000000 -2.0979101 36 Sb -2.0527850 0.0000000 0.6764224 0.0000000 -1.0013615 -0.0000000 0.3195004 -0.0000000 -2.0979101 37 Sb -3.6688412 0.0000000 0.5338806 0.0000000 -1.1478058 -0.0000000 0.2644210 -0.0000000 -1.8663082 38 Sb -3.6688412 0.0000000 -0.5338806 0.0000000 -1.1478058 -0.0000000 -0.2644210 -0.0000000 -1.8663082 39 Sb -3.6688412 0.0000000 0.5338806 0.0000000 -1.1478058 -0.0000000 0.2644210 -0.0000000 -1.8663082 40 Sb -3.6688412 0.0000000 -0.5338806 0.0000000 -1.1478058 -0.0000000 -0.2644210 -0.0000000 -1.8663082 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 238 eigenvectors found. (2) Block: 544 / 544 (2) 278 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 12), data: (544, 28) @ (28, 12) |-- (294, 278), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.279 Solver_block: 200 / 640 - Time: 2.270 Solver_block: 300 / 640 - Time: 2.265 Solver_block: 400 / 640 - Time: 2.269 Solver_block: 500 / 640 - Time: 2.268 Solver_block: 600 / 640 - Time: 2.274 Solver_block: 640 / 640 - Time: 0.974 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.653 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 238 eigenvectors found. (2) Block: 544 / 544 (2) 278 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 12), data: (544, 28) @ (28, 12) |-- (294, 278), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 08:02:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:02:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.163171750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.750495249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.346645039999999 Atomic positions (fractional): 1 Ga 0.67983906484586 0.75000000000000 0.71826737112227 69.723 2 Ga 0.82016093515414 0.25000000000000 0.21826737112227 69.723 3 Ga 0.17983906484586 0.75000000000000 0.78173262887773 69.723 4 Ga 0.90542205725434 0.75000000000000 0.90405074560989 69.723 5 Ga 0.59457794274566 0.25000000000000 0.40405074560990 69.723 6 Ga 0.09457794274566 0.25000000000000 0.09594925439011 69.723 7 Ga 0.40542205725434 0.75000000000000 0.59594925439011 69.723 8 Ga 0.32016093515414 0.25000000000000 0.28173262887773 69.723 9 Rb 0.48403799946340 0.96854754453438 0.22669911518760 85.468 10 Rb 0.73309104880821 0.96632210678499 0.39964129151472 85.468 11 Rb 0.23309104880821 0.53367789321501 0.10035870848528 85.468 12 Rb 0.76690895119179 0.03367789321501 0.89964129151472 85.468 13 Rb 0.23309104880821 0.96632210678499 0.10035870848528 85.468 14 Rb 0.26690895119179 0.03367789321501 0.60035870848528 85.468 15 Rb 0.76690895119179 0.46632210678499 0.89964129151472 85.468 16 Rb 0.73309104880821 0.53367789321501 0.39964129151472 85.468 17 Rb 0.01596200053660 0.03145245546562 0.72669911518760 85.468 18 Rb 0.51596200053660 0.46854754453438 0.77330088481240 85.468 19 Rb 0.98403799946340 0.53145245546562 0.27330088481240 85.468 20 Rb 0.51596200053660 0.03145245546562 0.77330088481240 85.468 21 Rb 0.01596200053660 0.46854754453438 0.72669911518760 85.468 22 Rb 0.48403799946340 0.53145245546562 0.22669911518760 85.468 23 Rb 0.26690895119179 0.46632210678499 0.60035870848528 85.468 24 Rb 0.98403799946340 0.96854754453438 0.27330088481240 85.468 25 Sb 0.79824820770410 0.75000000000000 0.11756835877003 121.760 26 Sb 0.70175179229590 0.25000000000000 0.61756835877003 121.760 27 Sb 0.20175179229589 0.25000000000000 0.88243164122997 121.760 28 Sb 0.29824820770410 0.75000000000000 0.38243164122997 121.760 29 Sb 0.62953455581919 0.75000000000000 0.98384600325604 121.760 30 Sb 0.87046544418081 0.25000000000000 0.48384600325604 121.760 31 Sb 0.37046544418081 0.25000000000000 0.01615399674396 121.760 32 Sb 0.12953455581919 0.75000000000000 0.51615399674396 121.760 33 Sb 0.84914672874329 0.75000000000000 0.64404739888410 121.760 34 Sb 0.65085327125671 0.25000000000000 0.14404739888410 121.760 35 Sb 0.15085327125671 0.25000000000000 0.35595260111590 121.760 36 Sb 0.34914672874329 0.75000000000000 0.85595260111590 121.760 37 Sb 0.06651889454156 0.75000000000000 0.99229985654338 121.760 38 Sb 0.43348110545844 0.25000000000000 0.49229985654338 121.760 39 Sb 0.93348110545844 0.25000000000000 0.00770014345662 121.760 40 Sb 0.56651889454156 0.75000000000000 0.50770014345662 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.163171750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.750495249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.693290079999997 Atomic positions (fractional): 1 Ga 0.67983906484586 0.75000000000000 0.35913368556114 69.723 > 1 2 Ga 0.67983906484586 0.75000000000000 0.85913368556114 69.723 > 1 3 Ga 0.82016093515414 0.25000000000000 0.10913368556114 69.723 > 3 4 Ga 0.82016093515414 0.25000000000000 0.60913368556114 69.723 > 3 5 Ga 0.17983906484586 0.75000000000000 0.39086631443886 69.723 > 5 6 Ga 0.17983906484586 0.75000000000000 0.89086631443886 69.723 > 5 7 Ga 0.90542205725434 0.75000000000000 0.45202537280495 69.723 > 7 8 Ga 0.90542205725434 0.75000000000000 0.95202537280495 69.723 > 7 9 Ga 0.59457794274566 0.25000000000000 0.20202537280495 69.723 > 9 10 Ga 0.59457794274566 0.25000000000000 0.70202537280495 69.723 > 9 11 Ga 0.09457794274566 0.25000000000000 0.04797462719505 69.723 > 11 12 Ga 0.09457794274566 0.25000000000000 0.54797462719505 69.723 > 11 13 Ga 0.40542205725434 0.75000000000000 0.29797462719505 69.723 > 13 14 Ga 0.40542205725434 0.75000000000000 0.79797462719505 69.723 > 13 15 Ga 0.32016093515414 0.25000000000000 0.14086631443886 69.723 > 15 16 Ga 0.32016093515414 0.25000000000000 0.64086631443886 69.723 > 15 17 Rb 0.48403799946340 0.96854754453438 0.11334955759380 85.468 > 17 18 Rb 0.48403799946340 0.96854754453438 0.61334955759380 85.468 > 17 19 Rb 0.73309104880821 0.96632210678499 0.19982064575736 85.468 > 19 20 Rb 0.73309104880821 0.96632210678499 0.69982064575736 85.468 > 19 21 Rb 0.23309104880821 0.53367789321501 0.05017935424264 85.468 > 21 22 Rb 0.23309104880821 0.53367789321501 0.55017935424264 85.468 > 21 23 Rb 0.76690895119179 0.03367789321501 0.44982064575736 85.468 > 23 24 Rb 0.76690895119179 0.03367789321501 0.94982064575736 85.468 > 23 25 Rb 0.23309104880821 0.96632210678499 0.05017935424264 85.468 > 25 26 Rb 0.23309104880821 0.96632210678499 0.55017935424264 85.468 > 25 27 Rb 0.26690895119179 0.03367789321501 0.30017935424264 85.468 > 27 28 Rb 0.26690895119179 0.03367789321501 0.80017935424264 85.468 > 27 29 Rb 0.76690895119179 0.46632210678499 0.44982064575736 85.468 > 29 30 Rb 0.76690895119179 0.46632210678499 0.94982064575736 85.468 > 29 31 Rb 0.73309104880821 0.53367789321501 0.19982064575736 85.468 > 31 32 Rb 0.73309104880821 0.53367789321501 0.69982064575736 85.468 > 31 33 Rb 0.01596200053660 0.03145245546562 0.36334955759380 85.468 > 33 34 Rb 0.01596200053660 0.03145245546562 0.86334955759380 85.468 > 33 35 Rb 0.51596200053660 0.46854754453438 0.38665044240620 85.468 > 35 36 Rb 0.51596200053660 0.46854754453438 0.88665044240620 85.468 > 35 37 Rb 0.98403799946340 0.53145245546562 0.13665044240620 85.468 > 37 38 Rb 0.98403799946340 0.53145245546562 0.63665044240620 85.468 > 37 39 Rb 0.51596200053660 0.03145245546562 0.38665044240620 85.468 > 39 40 Rb 0.51596200053660 0.03145245546562 0.88665044240620 85.468 > 39 41 Rb 0.01596200053660 0.46854754453438 0.36334955759380 85.468 > 41 42 Rb 0.01596200053660 0.46854754453438 0.86334955759380 85.468 > 41 43 Rb 0.48403799946340 0.53145245546562 0.11334955759380 85.468 > 43 44 Rb 0.48403799946340 0.53145245546562 0.61334955759380 85.468 > 43 45 Rb 0.26690895119179 0.46632210678499 0.30017935424264 85.468 > 45 46 Rb 0.26690895119179 0.46632210678499 0.80017935424264 85.468 > 45 47 Rb 0.98403799946340 0.96854754453438 0.13665044240620 85.468 > 47 48 Rb 0.98403799946340 0.96854754453438 0.63665044240620 85.468 > 47 49 Sb 0.79824820770410 0.75000000000000 0.05878417938502 121.760 > 49 50 Sb 0.79824820770410 0.75000000000000 0.55878417938502 121.760 > 49 51 Sb 0.70175179229590 0.25000000000000 0.30878417938502 121.760 > 51 52 Sb 0.70175179229590 0.25000000000000 0.80878417938502 121.760 > 51 53 Sb 0.20175179229589 0.25000000000000 0.44121582061498 121.760 > 53 54 Sb 0.20175179229589 0.25000000000000 0.94121582061498 121.760 > 53 55 Sb 0.29824820770410 0.75000000000000 0.19121582061498 121.760 > 55 56 Sb 0.29824820770410 0.75000000000000 0.69121582061498 121.760 > 55 57 Sb 0.62953455581919 0.75000000000000 0.49192300162802 121.760 > 57 58 Sb 0.62953455581919 0.75000000000000 0.99192300162802 121.760 > 57 59 Sb 0.87046544418081 0.25000000000000 0.24192300162802 121.760 > 59 60 Sb 0.87046544418081 0.25000000000000 0.74192300162802 121.760 > 59 61 Sb 0.37046544418081 0.25000000000000 0.00807699837198 121.760 > 61 62 Sb 0.37046544418081 0.25000000000000 0.50807699837198 121.760 > 61 63 Sb 0.12953455581919 0.75000000000000 0.25807699837198 121.760 > 63 64 Sb 0.12953455581919 0.75000000000000 0.75807699837198 121.760 > 63 65 Sb 0.84914672874329 0.75000000000000 0.32202369944205 121.760 > 65 66 Sb 0.84914672874329 0.75000000000000 0.82202369944205 121.760 > 65 67 Sb 0.65085327125671 0.25000000000000 0.07202369944205 121.760 > 67 68 Sb 0.65085327125671 0.25000000000000 0.57202369944205 121.760 > 67 69 Sb 0.15085327125671 0.25000000000000 0.17797630055795 121.760 > 69 70 Sb 0.15085327125671 0.25000000000000 0.67797630055795 121.760 > 69 71 Sb 0.34914672874329 0.75000000000000 0.42797630055795 121.760 > 71 72 Sb 0.34914672874329 0.75000000000000 0.92797630055795 121.760 > 71 73 Sb 0.06651889454156 0.75000000000000 0.49614992827169 121.760 > 73 74 Sb 0.06651889454156 0.75000000000000 0.99614992827169 121.760 > 73 75 Sb 0.43348110545844 0.25000000000000 0.24614992827169 121.760 > 75 76 Sb 0.43348110545844 0.25000000000000 0.74614992827169 121.760 > 75 77 Sb 0.93348110545844 0.25000000000000 0.00385007172831 121.760 > 77 78 Sb 0.93348110545844 0.25000000000000 0.50385007172831 121.760 > 77 79 Sb 0.56651889454156 0.75000000000000 0.25385007172831 121.760 > 79 80 Sb 0.56651889454156 0.75000000000000 0.75385007172831 121.760 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0600567 0.0000000 0.0000000 0.0000000 5.1390617 0.0000000 0.0000000 0.0000000 7.9140581 -------------------------- Born effective charges -------------------------- 1 Ga 2.4057714 0.0000000 1.6416114 0.0000000 -0.4124777 -0.0000000 0.3596718 -0.0000000 1.7525395 2 Ga 2.4057714 0.0000000 -1.6416114 0.0000000 -0.4124777 -0.0000000 -0.3596718 -0.0000000 1.7525395 3 Ga 2.4057714 0.0000000 -1.6416114 0.0000000 -0.4124777 -0.0000000 -0.3596718 -0.0000000 1.7525395 4 Ga 2.9448016 0.0000000 0.7926091 0.0000000 -0.4920152 -0.0000000 -0.0386983 -0.0000000 1.1098823 5 Ga 2.9448016 0.0000000 -0.7926091 0.0000000 -0.4920152 -0.0000000 0.0386983 -0.0000000 1.1098823 6 Ga 2.9448016 0.0000000 0.7926091 0.0000000 -0.4920152 -0.0000000 -0.0386983 -0.0000000 1.1098823 7 Ga 2.9448016 0.0000000 -0.7926091 0.0000000 -0.4920152 -0.0000000 0.0386983 -0.0000000 1.1098823 8 Ga 2.4057714 0.0000000 1.6416114 0.0000000 -0.4124777 -0.0000000 0.3596718 -0.0000000 1.7525395 9 Rb 1.0202308 0.0010187 -0.0050056 -0.0013627 1.3451912 0.0207687 -0.1650837 -0.0794786 1.2560695 10 Rb 0.5924717 0.0186495 -0.1729321 0.0203962 1.2902932 -0.0621263 -0.1028595 -0.2952413 1.1150706 11 Rb 0.5924717 -0.0186495 0.1729321 -0.0203962 1.2902932 -0.0621263 0.1028595 -0.2952413 1.1150706 12 Rb 0.5924717 0.0186495 0.1729321 0.0203962 1.2902932 0.0621263 0.1028595 0.2952413 1.1150706 13 Rb 0.5924717 0.0186495 0.1729321 0.0203962 1.2902932 0.0621263 0.1028595 0.2952413 1.1150706 14 Rb 0.5924717 0.0186495 -0.1729321 0.0203962 1.2902932 -0.0621263 -0.1028595 -0.2952413 1.1150706 15 Rb 0.5924717 -0.0186495 0.1729321 -0.0203962 1.2902932 -0.0621263 0.1028595 -0.2952413 1.1150706 16 Rb 0.5924717 -0.0186495 -0.1729321 -0.0203962 1.2902932 0.0621263 -0.1028595 0.2952413 1.1150706 17 Rb 1.0202308 0.0010187 0.0050056 -0.0013627 1.3451912 -0.0207687 0.1650837 0.0794786 1.2560695 18 Rb 1.0202308 -0.0010187 -0.0050056 0.0013627 1.3451912 -0.0207687 -0.1650837 0.0794786 1.2560695 19 Rb 1.0202308 -0.0010187 0.0050056 0.0013627 1.3451912 0.0207687 0.1650837 -0.0794786 1.2560695 20 Rb 1.0202308 0.0010187 -0.0050056 -0.0013627 1.3451912 0.0207687 -0.1650837 -0.0794786 1.2560695 21 Rb 1.0202308 -0.0010187 0.0050056 0.0013627 1.3451912 0.0207687 0.1650837 -0.0794786 1.2560695 22 Rb 1.0202308 -0.0010187 -0.0050056 0.0013627 1.3451912 -0.0207687 -0.1650837 0.0794786 1.2560695 23 Rb 0.5924717 -0.0186495 -0.1729321 -0.0203962 1.2902932 0.0621263 -0.1028595 0.2952413 1.1150706 24 Rb 1.0202308 0.0010187 0.0050056 -0.0013627 1.3451912 -0.0207687 0.1650837 0.0794786 1.2560695 25 Sb -1.9217686 0.0000000 0.2109154 0.0000000 -1.1172855 -0.0000000 -0.0646234 -0.0000000 -1.9736047 26 Sb -1.9217686 0.0000000 -0.2109154 0.0000000 -1.1172855 -0.0000000 0.0646234 -0.0000000 -1.9736047 27 Sb -1.9217686 0.0000000 0.2109154 0.0000000 -1.1172855 -0.0000000 -0.0646234 -0.0000000 -1.9736047 28 Sb -1.9217686 0.0000000 -0.2109154 0.0000000 -1.1172855 -0.0000000 0.0646234 -0.0000000 -1.9736047 29 Sb -0.9325831 0.0000000 0.2271315 0.0000000 -1.1000231 -0.0000000 0.8375872 -0.0000000 -1.6668791 30 Sb -0.9325831 0.0000000 -0.2271315 0.0000000 -1.1000231 -0.0000000 -0.8375872 -0.0000000 -1.6668791 31 Sb -0.9325831 0.0000000 0.2271315 0.0000000 -1.1000231 -0.0000000 0.8375872 -0.0000000 -1.6668791 32 Sb -0.9325831 0.0000000 -0.2271315 0.0000000 -1.1000231 -0.0000000 -0.8375872 -0.0000000 -1.6668791 33 Sb -2.0527850 0.0000000 -0.6764224 0.0000000 -1.0013615 -0.0000000 -0.3195004 -0.0000000 -2.0979101 34 Sb -2.0527850 0.0000000 0.6764224 0.0000000 -1.0013615 -0.0000000 0.3195004 -0.0000000 -2.0979101 35 Sb -2.0527850 0.0000000 -0.6764224 0.0000000 -1.0013615 -0.0000000 -0.3195004 -0.0000000 -2.0979101 36 Sb -2.0527850 0.0000000 0.6764224 0.0000000 -1.0013615 -0.0000000 0.3195004 -0.0000000 -2.0979101 37 Sb -3.6688412 0.0000000 0.5338806 0.0000000 -1.1478058 -0.0000000 0.2644210 -0.0000000 -1.8663082 38 Sb -3.6688412 0.0000000 -0.5338806 0.0000000 -1.1478058 -0.0000000 -0.2644210 -0.0000000 -1.8663082 39 Sb -3.6688412 0.0000000 0.5338806 0.0000000 -1.1478058 -0.0000000 0.2644210 -0.0000000 -1.8663082 40 Sb -3.6688412 0.0000000 -0.5338806 0.0000000 -1.1478058 -0.0000000 -0.2644210 -0.0000000 -1.8663082 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 08:02:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:02:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.163171750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.750495249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.346645039999999 Atomic positions (fractional): 1 Ga 0.67983906484586 0.75000000000000 0.71826737112227 69.723 2 Ga 0.82016093515414 0.25000000000000 0.21826737112227 69.723 3 Ga 0.17983906484586 0.75000000000000 0.78173262887773 69.723 4 Ga 0.90542205725434 0.75000000000000 0.90405074560989 69.723 5 Ga 0.59457794274566 0.25000000000000 0.40405074560990 69.723 6 Ga 0.09457794274566 0.25000000000000 0.09594925439011 69.723 7 Ga 0.40542205725434 0.75000000000000 0.59594925439011 69.723 8 Ga 0.32016093515414 0.25000000000000 0.28173262887773 69.723 9 Rb 0.48403799946340 0.96854754453438 0.22669911518760 85.468 10 Rb 0.73309104880821 0.96632210678499 0.39964129151472 85.468 11 Rb 0.23309104880821 0.53367789321501 0.10035870848528 85.468 12 Rb 0.76690895119179 0.03367789321501 0.89964129151472 85.468 13 Rb 0.23309104880821 0.96632210678499 0.10035870848528 85.468 14 Rb 0.26690895119179 0.03367789321501 0.60035870848528 85.468 15 Rb 0.76690895119179 0.46632210678499 0.89964129151472 85.468 16 Rb 0.73309104880821 0.53367789321501 0.39964129151472 85.468 17 Rb 0.01596200053660 0.03145245546562 0.72669911518760 85.468 18 Rb 0.51596200053660 0.46854754453438 0.77330088481240 85.468 19 Rb 0.98403799946340 0.53145245546562 0.27330088481240 85.468 20 Rb 0.51596200053660 0.03145245546562 0.77330088481240 85.468 21 Rb 0.01596200053660 0.46854754453438 0.72669911518760 85.468 22 Rb 0.48403799946340 0.53145245546562 0.22669911518760 85.468 23 Rb 0.26690895119179 0.46632210678499 0.60035870848528 85.468 24 Rb 0.98403799946340 0.96854754453438 0.27330088481240 85.468 25 Sb 0.79824820770410 0.75000000000000 0.11756835877003 121.760 26 Sb 0.70175179229590 0.25000000000000 0.61756835877003 121.760 27 Sb 0.20175179229589 0.25000000000000 0.88243164122997 121.760 28 Sb 0.29824820770410 0.75000000000000 0.38243164122997 121.760 29 Sb 0.62953455581919 0.75000000000000 0.98384600325604 121.760 30 Sb 0.87046544418081 0.25000000000000 0.48384600325604 121.760 31 Sb 0.37046544418081 0.25000000000000 0.01615399674396 121.760 32 Sb 0.12953455581919 0.75000000000000 0.51615399674396 121.760 33 Sb 0.84914672874329 0.75000000000000 0.64404739888410 121.760 34 Sb 0.65085327125671 0.25000000000000 0.14404739888410 121.760 35 Sb 0.15085327125671 0.25000000000000 0.35595260111590 121.760 36 Sb 0.34914672874329 0.75000000000000 0.85595260111590 121.760 37 Sb 0.06651889454156 0.75000000000000 0.99229985654338 121.760 38 Sb 0.43348110545844 0.25000000000000 0.49229985654338 121.760 39 Sb 0.93348110545844 0.25000000000000 0.00770014345662 121.760 40 Sb 0.56651889454156 0.75000000000000 0.50770014345662 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.163171750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.750495249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.693290079999997 Atomic positions (fractional): 1 Ga 0.67983906484586 0.75000000000000 0.35913368556114 69.723 > 1 2 Ga 0.67983906484586 0.75000000000000 0.85913368556114 69.723 > 1 3 Ga 0.82016093515414 0.25000000000000 0.10913368556114 69.723 > 3 4 Ga 0.82016093515414 0.25000000000000 0.60913368556114 69.723 > 3 5 Ga 0.17983906484586 0.75000000000000 0.39086631443886 69.723 > 5 6 Ga 0.17983906484586 0.75000000000000 0.89086631443886 69.723 > 5 7 Ga 0.90542205725434 0.75000000000000 0.45202537280495 69.723 > 7 8 Ga 0.90542205725434 0.75000000000000 0.95202537280495 69.723 > 7 9 Ga 0.59457794274566 0.25000000000000 0.20202537280495 69.723 > 9 10 Ga 0.59457794274566 0.25000000000000 0.70202537280495 69.723 > 9 11 Ga 0.09457794274566 0.25000000000000 0.04797462719505 69.723 > 11 12 Ga 0.09457794274566 0.25000000000000 0.54797462719505 69.723 > 11 13 Ga 0.40542205725434 0.75000000000000 0.29797462719505 69.723 > 13 14 Ga 0.40542205725434 0.75000000000000 0.79797462719505 69.723 > 13 15 Ga 0.32016093515414 0.25000000000000 0.14086631443886 69.723 > 15 16 Ga 0.32016093515414 0.25000000000000 0.64086631443886 69.723 > 15 17 Rb 0.48403799946340 0.96854754453438 0.11334955759380 85.468 > 17 18 Rb 0.48403799946340 0.96854754453438 0.61334955759380 85.468 > 17 19 Rb 0.73309104880821 0.96632210678499 0.19982064575736 85.468 > 19 20 Rb 0.73309104880821 0.96632210678499 0.69982064575736 85.468 > 19 21 Rb 0.23309104880821 0.53367789321501 0.05017935424264 85.468 > 21 22 Rb 0.23309104880821 0.53367789321501 0.55017935424264 85.468 > 21 23 Rb 0.76690895119179 0.03367789321501 0.44982064575736 85.468 > 23 24 Rb 0.76690895119179 0.03367789321501 0.94982064575736 85.468 > 23 25 Rb 0.23309104880821 0.96632210678499 0.05017935424264 85.468 > 25 26 Rb 0.23309104880821 0.96632210678499 0.55017935424264 85.468 > 25 27 Rb 0.26690895119179 0.03367789321501 0.30017935424264 85.468 > 27 28 Rb 0.26690895119179 0.03367789321501 0.80017935424264 85.468 > 27 29 Rb 0.76690895119179 0.46632210678499 0.44982064575736 85.468 > 29 30 Rb 0.76690895119179 0.46632210678499 0.94982064575736 85.468 > 29 31 Rb 0.73309104880821 0.53367789321501 0.19982064575736 85.468 > 31 32 Rb 0.73309104880821 0.53367789321501 0.69982064575736 85.468 > 31 33 Rb 0.01596200053660 0.03145245546562 0.36334955759380 85.468 > 33 34 Rb 0.01596200053660 0.03145245546562 0.86334955759380 85.468 > 33 35 Rb 0.51596200053660 0.46854754453438 0.38665044240620 85.468 > 35 36 Rb 0.51596200053660 0.46854754453438 0.88665044240620 85.468 > 35 37 Rb 0.98403799946340 0.53145245546562 0.13665044240620 85.468 > 37 38 Rb 0.98403799946340 0.53145245546562 0.63665044240620 85.468 > 37 39 Rb 0.51596200053660 0.03145245546562 0.38665044240620 85.468 > 39 40 Rb 0.51596200053660 0.03145245546562 0.88665044240620 85.468 > 39 41 Rb 0.01596200053660 0.46854754453438 0.36334955759380 85.468 > 41 42 Rb 0.01596200053660 0.46854754453438 0.86334955759380 85.468 > 41 43 Rb 0.48403799946340 0.53145245546562 0.11334955759380 85.468 > 43 44 Rb 0.48403799946340 0.53145245546562 0.61334955759380 85.468 > 43 45 Rb 0.26690895119179 0.46632210678499 0.30017935424264 85.468 > 45 46 Rb 0.26690895119179 0.46632210678499 0.80017935424264 85.468 > 45 47 Rb 0.98403799946340 0.96854754453438 0.13665044240620 85.468 > 47 48 Rb 0.98403799946340 0.96854754453438 0.63665044240620 85.468 > 47 49 Sb 0.79824820770410 0.75000000000000 0.05878417938502 121.760 > 49 50 Sb 0.79824820770410 0.75000000000000 0.55878417938502 121.760 > 49 51 Sb 0.70175179229590 0.25000000000000 0.30878417938502 121.760 > 51 52 Sb 0.70175179229590 0.25000000000000 0.80878417938502 121.760 > 51 53 Sb 0.20175179229589 0.25000000000000 0.44121582061498 121.760 > 53 54 Sb 0.20175179229589 0.25000000000000 0.94121582061498 121.760 > 53 55 Sb 0.29824820770410 0.75000000000000 0.19121582061498 121.760 > 55 56 Sb 0.29824820770410 0.75000000000000 0.69121582061498 121.760 > 55 57 Sb 0.62953455581919 0.75000000000000 0.49192300162802 121.760 > 57 58 Sb 0.62953455581919 0.75000000000000 0.99192300162802 121.760 > 57 59 Sb 0.87046544418081 0.25000000000000 0.24192300162802 121.760 > 59 60 Sb 0.87046544418081 0.25000000000000 0.74192300162802 121.760 > 59 61 Sb 0.37046544418081 0.25000000000000 0.00807699837198 121.760 > 61 62 Sb 0.37046544418081 0.25000000000000 0.50807699837198 121.760 > 61 63 Sb 0.12953455581919 0.75000000000000 0.25807699837198 121.760 > 63 64 Sb 0.12953455581919 0.75000000000000 0.75807699837198 121.760 > 63 65 Sb 0.84914672874329 0.75000000000000 0.32202369944205 121.760 > 65 66 Sb 0.84914672874329 0.75000000000000 0.82202369944205 121.760 > 65 67 Sb 0.65085327125671 0.25000000000000 0.07202369944205 121.760 > 67 68 Sb 0.65085327125671 0.25000000000000 0.57202369944205 121.760 > 67 69 Sb 0.15085327125671 0.25000000000000 0.17797630055795 121.760 > 69 70 Sb 0.15085327125671 0.25000000000000 0.67797630055795 121.760 > 69 71 Sb 0.34914672874329 0.75000000000000 0.42797630055795 121.760 > 71 72 Sb 0.34914672874329 0.75000000000000 0.92797630055795 121.760 > 71 73 Sb 0.06651889454156 0.75000000000000 0.49614992827169 121.760 > 73 74 Sb 0.06651889454156 0.75000000000000 0.99614992827169 121.760 > 73 75 Sb 0.43348110545844 0.25000000000000 0.24614992827169 121.760 > 75 76 Sb 0.43348110545844 0.25000000000000 0.74614992827169 121.760 > 75 77 Sb 0.93348110545844 0.25000000000000 0.00385007172831 121.760 > 77 78 Sb 0.93348110545844 0.25000000000000 0.50385007172831 121.760 > 77 79 Sb 0.56651889454156 0.75000000000000 0.25385007172831 121.760 > 79 80 Sb 0.56651889454156 0.75000000000000 0.75385007172831 121.760 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0600567 0.0000000 0.0000000 0.0000000 5.1390617 0.0000000 0.0000000 0.0000000 7.9140581 -------------------------- Born effective charges -------------------------- 1 Ga 2.4057714 0.0000000 1.6416114 0.0000000 -0.4124777 -0.0000000 0.3596718 -0.0000000 1.7525395 2 Ga 2.4057714 0.0000000 -1.6416114 0.0000000 -0.4124777 -0.0000000 -0.3596718 -0.0000000 1.7525395 3 Ga 2.4057714 0.0000000 -1.6416114 0.0000000 -0.4124777 -0.0000000 -0.3596718 -0.0000000 1.7525395 4 Ga 2.9448016 0.0000000 0.7926091 0.0000000 -0.4920152 -0.0000000 -0.0386983 -0.0000000 1.1098823 5 Ga 2.9448016 0.0000000 -0.7926091 0.0000000 -0.4920152 -0.0000000 0.0386983 -0.0000000 1.1098823 6 Ga 2.9448016 0.0000000 0.7926091 0.0000000 -0.4920152 -0.0000000 -0.0386983 -0.0000000 1.1098823 7 Ga 2.9448016 0.0000000 -0.7926091 0.0000000 -0.4920152 -0.0000000 0.0386983 -0.0000000 1.1098823 8 Ga 2.4057714 0.0000000 1.6416114 0.0000000 -0.4124777 -0.0000000 0.3596718 -0.0000000 1.7525395 9 Rb 1.0202308 0.0010187 -0.0050056 -0.0013627 1.3451912 0.0207687 -0.1650837 -0.0794786 1.2560695 10 Rb 0.5924717 0.0186495 -0.1729321 0.0203962 1.2902932 -0.0621263 -0.1028595 -0.2952413 1.1150706 11 Rb 0.5924717 -0.0186495 0.1729321 -0.0203962 1.2902932 -0.0621263 0.1028595 -0.2952413 1.1150706 12 Rb 0.5924717 0.0186495 0.1729321 0.0203962 1.2902932 0.0621263 0.1028595 0.2952413 1.1150706 13 Rb 0.5924717 0.0186495 0.1729321 0.0203962 1.2902932 0.0621263 0.1028595 0.2952413 1.1150706 14 Rb 0.5924717 0.0186495 -0.1729321 0.0203962 1.2902932 -0.0621263 -0.1028595 -0.2952413 1.1150706 15 Rb 0.5924717 -0.0186495 0.1729321 -0.0203962 1.2902932 -0.0621263 0.1028595 -0.2952413 1.1150706 16 Rb 0.5924717 -0.0186495 -0.1729321 -0.0203962 1.2902932 0.0621263 -0.1028595 0.2952413 1.1150706 17 Rb 1.0202308 0.0010187 0.0050056 -0.0013627 1.3451912 -0.0207687 0.1650837 0.0794786 1.2560695 18 Rb 1.0202308 -0.0010187 -0.0050056 0.0013627 1.3451912 -0.0207687 -0.1650837 0.0794786 1.2560695 19 Rb 1.0202308 -0.0010187 0.0050056 0.0013627 1.3451912 0.0207687 0.1650837 -0.0794786 1.2560695 20 Rb 1.0202308 0.0010187 -0.0050056 -0.0013627 1.3451912 0.0207687 -0.1650837 -0.0794786 1.2560695 21 Rb 1.0202308 -0.0010187 0.0050056 0.0013627 1.3451912 0.0207687 0.1650837 -0.0794786 1.2560695 22 Rb 1.0202308 -0.0010187 -0.0050056 0.0013627 1.3451912 -0.0207687 -0.1650837 0.0794786 1.2560695 23 Rb 0.5924717 -0.0186495 -0.1729321 -0.0203962 1.2902932 0.0621263 -0.1028595 0.2952413 1.1150706 24 Rb 1.0202308 0.0010187 0.0050056 -0.0013627 1.3451912 -0.0207687 0.1650837 0.0794786 1.2560695 25 Sb -1.9217686 0.0000000 0.2109154 0.0000000 -1.1172855 -0.0000000 -0.0646234 -0.0000000 -1.9736047 26 Sb -1.9217686 0.0000000 -0.2109154 0.0000000 -1.1172855 -0.0000000 0.0646234 -0.0000000 -1.9736047 27 Sb -1.9217686 0.0000000 0.2109154 0.0000000 -1.1172855 -0.0000000 -0.0646234 -0.0000000 -1.9736047 28 Sb -1.9217686 0.0000000 -0.2109154 0.0000000 -1.1172855 -0.0000000 0.0646234 -0.0000000 -1.9736047 29 Sb -0.9325831 0.0000000 0.2271315 0.0000000 -1.1000231 -0.0000000 0.8375872 -0.0000000 -1.6668791 30 Sb -0.9325831 0.0000000 -0.2271315 0.0000000 -1.1000231 -0.0000000 -0.8375872 -0.0000000 -1.6668791 31 Sb -0.9325831 0.0000000 0.2271315 0.0000000 -1.1000231 -0.0000000 0.8375872 -0.0000000 -1.6668791 32 Sb -0.9325831 0.0000000 -0.2271315 0.0000000 -1.1000231 -0.0000000 -0.8375872 -0.0000000 -1.6668791 33 Sb -2.0527850 0.0000000 -0.6764224 0.0000000 -1.0013615 -0.0000000 -0.3195004 -0.0000000 -2.0979101 34 Sb -2.0527850 0.0000000 0.6764224 0.0000000 -1.0013615 -0.0000000 0.3195004 -0.0000000 -2.0979101 35 Sb -2.0527850 0.0000000 -0.6764224 0.0000000 -1.0013615 -0.0000000 -0.3195004 -0.0000000 -2.0979101 36 Sb -2.0527850 0.0000000 0.6764224 0.0000000 -1.0013615 -0.0000000 0.3195004 -0.0000000 -2.0979101 37 Sb -3.6688412 0.0000000 0.5338806 0.0000000 -1.1478058 -0.0000000 0.2644210 -0.0000000 -1.8663082 38 Sb -3.6688412 0.0000000 -0.5338806 0.0000000 -1.1478058 -0.0000000 -0.2644210 -0.0000000 -1.8663082 39 Sb -3.6688412 0.0000000 0.5338806 0.0000000 -1.1478058 -0.0000000 0.2644210 -0.0000000 -1.8663082 40 Sb -3.6688412 0.0000000 -0.5338806 0.0000000 -1.1478058 -0.0000000 -0.2644210 -0.0000000 -1.8663082 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 3 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 319, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 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 0.677 ( 0.000 0.000 0.000) 0.000 0.759 ( 0.000 0.000 0.000) 0.000 0.838 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 6.022 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.694 ( 0.000 0.000 0.000) 0.000 6.695 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 7.133 ( 0.000 0.000 0.000) 0.000 7.144 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 0.000) 0.000 7.331 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 12.227 0.000 0.000) 12.227 0.284 ( 13.177 0.000 0.000) 13.177 0.517 ( -10.589 0.000 0.000) 10.589 0.573 ( -12.598 0.000 0.000) 12.598 0.616 ( 24.720 0.000 0.000) 24.720 0.935 ( 6.227 0.000 0.000) 6.227 0.947 ( -0.739 0.000 0.000) 0.739 1.000 ( 0.282 0.000 0.000) 0.282 1.001 ( 0.378 0.000 0.000) 0.378 1.018 ( -4.085 0.000 0.000) 4.085 1.045 ( 1.263 0.000 0.000) 1.263 1.062 ( 0.461 0.000 0.000) 0.461 1.064 ( -0.848 0.000 0.000) 0.848 1.130 ( 1.013 0.000 0.000) 1.013 1.150 ( -0.531 0.000 0.000) 0.531 1.173 ( -6.153 0.000 0.000) 6.153 1.174 ( 2.425 0.000 0.000) 2.425 1.179 ( 1.581 0.000 0.000) 1.581 1.222 ( 2.579 0.000 0.000) 2.579 1.235 ( 5.813 0.000 0.000) 5.813 1.294 ( -3.948 0.000 0.000) 3.948 1.316 ( -3.960 0.000 0.000) 3.960 1.321 ( 0.363 0.000 0.000) 0.363 1.368 ( -3.804 0.000 0.000) 3.804 1.384 ( 5.419 0.000 0.000) 5.419 1.390 ( 0.541 0.000 0.000) 0.541 1.416 ( -3.202 0.000 0.000) 3.202 1.450 ( 0.022 0.000 0.000) 0.022 1.454 ( -2.048 0.000 0.000) 2.048 1.469 ( 0.313 0.000 0.000) 0.313 1.524 ( -2.725 0.000 0.000) 2.725 1.528 ( -1.842 0.000 0.000) 1.842 1.543 ( -0.286 0.000 0.000) 0.286 1.564 ( -4.608 0.000 0.000) 4.608 1.608 ( 1.001 0.000 0.000) 1.001 1.609 ( 1.040 0.000 0.000) 1.040 1.628 ( -0.425 0.000 0.000) 0.425 1.650 ( -1.787 0.000 0.000) 1.787 1.718 ( 0.253 0.000 0.000) 0.253 1.735 ( -1.185 0.000 0.000) 1.185 1.743 ( 0.183 0.000 0.000) 0.183 1.745 ( -0.047 0.000 0.000) 0.047 1.766 ( 0.872 0.000 0.000) 0.872 1.782 ( -3.055 0.000 0.000) 3.055 1.806 ( 2.091 0.000 0.000) 2.091 1.840 ( -0.030 0.000 0.000) 0.030 1.848 ( -2.649 0.000 0.000) 2.649 1.862 ( -2.537 0.000 0.000) 2.537 1.875 ( 1.399 0.000 0.000) 1.399 1.918 ( 3.503 0.000 0.000) 3.503 1.938 ( -3.592 0.000 0.000) 3.592 1.963 ( 3.208 0.000 0.000) 3.208 2.016 ( -4.576 0.000 0.000) 4.576 2.018 ( -0.420 0.000 0.000) 0.420 2.031 ( 4.286 0.000 0.000) 4.286 2.117 ( -2.725 0.000 0.000) 2.725 2.130 ( 1.172 0.000 0.000) 1.172 2.151 ( 1.957 0.000 0.000) 1.957 2.159 ( 1.315 0.000 0.000) 1.315 2.173 ( 0.743 0.000 0.000) 0.743 2.181 ( 2.326 0.000 0.000) 2.326 2.184 ( 0.036 0.000 0.000) 0.036 2.208 ( 0.643 0.000 0.000) 0.643 2.212 ( -1.767 0.000 0.000) 1.767 2.256 ( 2.568 0.000 0.000) 2.568 2.295 ( -1.060 0.000 0.000) 1.060 2.348 ( 7.533 0.000 0.000) 7.533 2.445 ( -2.226 0.000 0.000) 2.226 2.460 ( 5.610 0.000 0.000) 5.610 2.502 ( 3.369 0.000 0.000) 3.369 2.557 ( 1.368 0.000 0.000) 1.368 2.578 ( -1.804 0.000 0.000) 1.804 2.588 ( 0.110 0.000 0.000) 0.110 2.590 ( -0.067 0.000 0.000) 0.067 2.616 ( -6.016 0.000 0.000) 6.016 2.637 ( 0.094 0.000 0.000) 0.094 2.637 ( 0.065 0.000 0.000) 0.065 2.663 ( -8.185 0.000 0.000) 8.185 2.798 ( 1.868 0.000 0.000) 1.868 2.821 ( 2.526 0.000 0.000) 2.526 2.844 ( 2.330 0.000 0.000) 2.330 2.846 ( -2.073 0.000 0.000) 2.073 2.874 ( -1.808 0.000 0.000) 1.808 2.919 ( -3.726 0.000 0.000) 3.726 2.970 ( 3.215 0.000 0.000) 3.215 2.972 ( 0.503 0.000 0.000) 0.503 2.989 ( -0.912 0.000 0.000) 0.912 3.046 ( -3.125 0.000 0.000) 3.125 3.158 ( 1.000 0.000 0.000) 1.000 3.175 ( 0.235 0.000 0.000) 0.235 3.179 ( -0.545 0.000 0.000) 0.545 3.183 ( -0.560 0.000 0.000) 0.560 3.607 ( 2.157 0.000 0.000) 2.157 3.626 ( 2.750 0.000 0.000) 2.750 3.666 ( -2.869 0.000 0.000) 2.869 3.687 ( -2.320 0.000 0.000) 2.320 4.168 ( 3.140 0.000 0.000) 3.140 4.209 ( 3.882 0.000 0.000) 3.882 4.245 ( -3.287 0.000 0.000) 3.287 4.286 ( -2.558 0.000 0.000) 2.558 4.714 ( 0.592 0.000 0.000) 0.592 4.723 ( 0.837 0.000 0.000) 0.837 4.726 ( -0.386 0.000 0.000) 0.386 4.737 ( -0.336 0.000 0.000) 0.336 5.946 ( 0.252 0.000 0.000) 0.252 5.950 ( -0.049 0.000 0.000) 0.049 6.035 ( 0.992 0.000 0.000) 0.992 6.058 ( -0.931 0.000 0.000) 0.931 6.484 ( 0.687 0.000 0.000) 0.687 6.502 ( -0.776 0.000 0.000) 0.776 6.513 ( 2.281 0.000 0.000) 2.281 6.580 ( -3.468 0.000 0.000) 3.468 6.692 ( 0.851 0.000 0.000) 0.851 6.715 ( -0.903 0.000 0.000) 0.903 6.791 ( 2.819 0.000 0.000) 2.819 6.836 ( -1.186 0.000 0.000) 1.186 7.184 ( 4.055 0.000 0.000) 4.055 7.249 ( 1.549 0.000 0.000) 1.549 7.271 ( -2.898 0.000 0.000) 2.898 7.296 ( -2.518 0.000 0.000) 2.518 ======================= Grid point 3 (3/18) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 0.000 13.046 0.000) 13.046 0.248 ( 0.000 13.149 0.000) 13.149 0.469 ( 0.000 23.370 0.000) 23.370 0.715 ( 0.000 3.931 0.000) 3.931 0.828 ( 0.000 6.394 0.000) 6.394 0.851 ( 0.000 1.199 0.000) 1.199 0.860 ( 0.000 -7.315 0.000) 7.315 0.929 ( 0.000 -7.488 0.000) 7.488 0.988 ( 0.000 -0.772 0.000) 0.772 1.014 ( 0.000 -1.495 0.000) 1.495 1.024 ( 0.000 1.089 0.000) 1.089 1.031 ( 0.000 2.497 0.000) 2.497 1.107 ( 0.000 4.834 0.000) 4.834 1.108 ( 0.000 -3.089 0.000) 3.089 1.131 ( 0.000 -0.025 0.000) 0.025 1.156 ( 0.000 -0.851 0.000) 0.851 1.161 ( 0.000 -0.107 0.000) 0.107 1.186 ( 0.000 2.208 0.000) 2.208 1.226 ( 0.000 3.263 0.000) 3.263 1.263 ( 0.000 4.121 0.000) 4.121 1.269 ( 0.000 -1.123 0.000) 1.123 1.284 ( 0.000 -1.738 0.000) 1.738 1.355 ( 0.000 0.165 0.000) 0.165 1.377 ( 0.000 0.183 0.000) 0.183 1.378 ( 0.000 -0.460 0.000) 0.460 1.386 ( 0.000 -2.455 0.000) 2.455 1.488 ( 0.000 0.753 0.000) 0.753 1.495 ( 0.000 1.666 0.000) 1.666 1.500 ( 0.000 -0.443 0.000) 0.443 1.507 ( 0.000 0.749 0.000) 0.749 1.569 ( 0.000 1.178 0.000) 1.178 1.574 ( 0.000 2.678 0.000) 2.678 1.575 ( 0.000 0.034 0.000) 0.034 1.588 ( 0.000 -3.512 0.000) 3.512 1.593 ( 0.000 -1.371 0.000) 1.371 1.599 ( 0.000 -1.525 0.000) 1.525 1.634 ( 0.000 -0.489 0.000) 0.489 1.655 ( 0.000 -2.024 0.000) 2.024 1.655 ( 0.000 -0.806 0.000) 0.806 1.688 ( 0.000 -2.791 0.000) 2.791 1.709 ( 0.000 -0.860 0.000) 0.860 1.740 ( 0.000 -1.200 0.000) 1.200 1.759 ( 0.000 -3.515 0.000) 3.515 1.777 ( 0.000 0.474 0.000) 0.474 1.829 ( 0.000 -3.448 0.000) 3.448 1.860 ( 0.000 -0.615 0.000) 0.615 1.864 ( 0.000 -0.175 0.000) 0.175 1.882 ( 0.000 -1.161 0.000) 1.161 1.921 ( 0.000 2.994 0.000) 2.994 1.925 ( 0.000 -4.339 0.000) 4.339 1.942 ( 0.000 -0.634 0.000) 0.634 1.944 ( 0.000 -0.093 0.000) 0.093 1.957 ( 0.000 -0.563 0.000) 0.563 1.983 ( 0.000 0.311 0.000) 0.311 2.050 ( 0.000 -0.665 0.000) 0.665 2.056 ( 0.000 -2.616 0.000) 2.616 2.105 ( 0.000 2.890 0.000) 2.890 2.131 ( 0.000 -1.547 0.000) 1.547 2.141 ( 0.000 0.063 0.000) 0.063 2.155 ( 0.000 -2.085 0.000) 2.085 2.161 ( 0.000 -2.907 0.000) 2.907 2.192 ( 0.000 1.786 0.000) 1.786 2.201 ( 0.000 1.232 0.000) 1.232 2.217 ( 0.000 0.131 0.000) 0.131 2.231 ( 0.000 1.475 0.000) 1.475 2.265 ( 0.000 1.278 0.000) 1.278 2.325 ( 0.000 4.327 0.000) 4.327 2.462 ( 0.000 4.586 0.000) 4.586 2.467 ( 0.000 -0.218 0.000) 0.218 2.480 ( 0.000 0.489 0.000) 0.489 2.532 ( 0.000 -0.643 0.000) 0.643 2.582 ( 0.000 0.015 0.000) 0.015 2.593 ( 0.000 0.315 0.000) 0.315 2.619 ( 0.000 0.254 0.000) 0.254 2.644 ( 0.000 0.410 0.000) 0.410 2.646 ( 0.000 1.276 0.000) 1.276 2.677 ( 0.000 -0.746 0.000) 0.746 2.744 ( 0.000 -3.119 0.000) 3.119 2.769 ( 0.000 -2.239 0.000) 2.239 2.779 ( 0.000 0.433 0.000) 0.433 2.784 ( 0.000 -3.078 0.000) 3.078 2.889 ( 0.000 -4.170 0.000) 4.170 2.920 ( 0.000 3.957 0.000) 3.957 2.958 ( 0.000 2.973 0.000) 2.973 2.968 ( 0.000 1.107 0.000) 1.107 3.010 ( 0.000 1.099 0.000) 1.099 3.055 ( 0.000 -2.129 0.000) 2.129 3.070 ( 0.000 -0.221 0.000) 0.221 3.175 ( 0.000 0.440 0.000) 0.440 3.211 ( 0.000 1.793 0.000) 1.793 3.214 ( 0.000 2.221 0.000) 2.221 3.331 ( 0.000 -2.596 0.000) 2.596 3.583 ( 0.000 0.115 0.000) 0.115 3.590 ( 0.000 -0.055 0.000) 0.055 3.707 ( 0.000 -0.038 0.000) 0.038 3.711 ( 0.000 -0.138 0.000) 0.138 4.134 ( 0.000 0.175 0.000) 0.175 4.151 ( 0.000 -0.233 0.000) 0.233 4.291 ( 0.000 0.425 0.000) 0.425 4.312 ( 0.000 -0.070 0.000) 0.070 4.707 ( 0.000 0.010 0.000) 0.010 4.710 ( 0.000 -0.053 0.000) 0.053 4.730 ( 0.000 0.020 0.000) 0.020 4.734 ( 0.000 -0.072 0.000) 0.072 5.950 ( 0.000 0.750 0.000) 0.750 5.951 ( 0.000 0.087 0.000) 0.087 5.955 ( 0.000 -0.010 0.000) 0.010 6.014 ( 0.000 -0.834 0.000) 0.834 6.478 ( 0.000 0.080 0.000) 0.080 6.485 ( 0.000 -0.088 0.000) 0.088 6.503 ( 0.000 0.096 0.000) 0.096 6.510 ( 0.000 -0.089 0.000) 0.089 6.693 ( 0.000 -0.022 0.000) 0.022 6.694 ( 0.000 -0.048 0.000) 0.048 6.737 ( 0.000 1.201 0.000) 1.201 6.836 ( 0.000 -1.198 0.000) 1.198 7.134 ( 0.000 0.100 0.000) 0.100 7.143 ( 0.000 -0.131 0.000) 0.131 7.302 ( 0.000 0.109 0.000) 0.109 7.326 ( 0.000 -0.440 0.000) 0.440 ======================= Grid point 4 (4/18) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 8.349 8.787 0.000) 12.121 0.418 ( 8.447 10.190 0.000) 13.235 0.578 ( -9.092 5.503 0.000) 10.627 0.654 ( -10.651 7.053 0.000) 12.775 0.733 ( 18.856 12.409 0.000) 22.573 0.889 ( 2.072 -5.536 0.000) 5.911 0.910 ( 5.511 -3.027 0.000) 6.287 0.952 ( -0.272 -6.541 0.000) 6.547 0.988 ( -0.705 -0.997 0.000) 1.221 1.032 ( 0.663 2.780 0.000) 2.858 1.043 ( -2.923 -0.565 0.000) 2.977 1.075 ( -3.120 4.813 0.000) 5.736 1.084 ( 1.474 0.408 0.000) 1.529 1.140 ( 4.140 -1.261 0.000) 4.328 1.151 ( -0.027 -0.679 0.000) 0.679 1.168 ( 2.579 -1.092 0.000) 2.800 1.174 ( -0.225 2.737 0.000) 2.746 1.207 ( 0.585 1.878 0.000) 1.967 1.248 ( 0.102 3.971 0.000) 3.972 1.263 ( 2.380 1.393 0.000) 2.757 1.267 ( -3.559 -2.577 0.000) 4.394 1.307 ( 0.949 -0.935 0.000) 1.333 1.323 ( -3.220 0.208 0.000) 3.227 1.361 ( -3.004 0.546 0.000) 3.054 1.393 ( 0.896 0.441 0.000) 0.999 1.395 ( 1.126 0.462 0.000) 1.217 1.410 ( -0.925 1.933 0.000) 2.143 1.468 ( -0.884 0.585 0.000) 1.061 1.472 ( -1.161 1.111 0.000) 1.607 1.497 ( -2.754 -0.499 0.000) 2.799 1.522 ( 1.132 -0.320 0.000) 1.177 1.524 ( -2.689 -0.476 0.000) 2.731 1.536 ( -2.417 2.080 0.000) 3.189 1.550 ( -1.611 -1.835 0.000) 2.442 1.589 ( 0.471 -2.210 0.000) 2.260 1.617 ( -1.331 0.068 0.000) 1.333 1.620 ( 0.896 -0.767 0.000) 1.180 1.648 ( -1.081 -0.301 0.000) 1.122 1.678 ( 0.915 -3.071 0.000) 3.205 1.701 ( -0.725 -2.725 0.000) 2.819 1.752 ( 1.271 -1.138 0.000) 1.706 1.759 ( 1.006 0.428 0.000) 1.093 1.767 ( 0.260 -1.570 0.000) 1.592 1.774 ( 0.418 -3.157 0.000) 3.184 1.790 ( -2.892 0.784 0.000) 2.997 1.811 ( -1.948 -0.136 0.000) 1.953 1.831 ( 0.210 -1.273 0.000) 1.290 1.865 ( -2.947 0.499 0.000) 2.989 1.885 ( -0.722 0.079 0.000) 0.727 1.902 ( -1.138 -2.556 0.000) 2.798 1.920 ( 1.996 1.272 0.000) 2.367 1.962 ( 0.255 -0.365 0.000) 0.445 1.982 ( 1.992 -3.997 0.000) 4.465 2.011 ( -1.783 -0.519 0.000) 1.857 2.019 ( 2.112 -1.135 0.000) 2.397 2.072 ( -1.654 -2.640 0.000) 3.115 2.108 ( -1.157 -1.163 0.000) 1.641 2.121 ( -2.517 -3.082 0.000) 3.979 2.136 ( 1.186 -1.934 0.000) 2.269 2.162 ( -0.139 -1.812 0.000) 1.817 2.190 ( 2.462 2.129 0.000) 3.255 2.192 ( 1.055 1.846 0.000) 2.126 2.238 ( 2.358 -0.316 0.000) 2.379 2.264 ( -0.243 0.464 0.000) 0.524 2.274 ( 3.718 3.587 0.000) 5.166 2.316 ( -0.798 4.720 0.000) 4.787 2.364 ( 7.061 1.377 0.000) 7.194 2.450 ( -1.583 0.513 0.000) 1.664 2.488 ( 3.718 1.817 0.000) 4.138 2.506 ( 2.592 0.550 0.000) 2.650 2.557 ( 2.446 0.600 0.000) 2.519 2.569 ( -1.706 -0.399 0.000) 1.752 2.597 ( 0.452 0.683 0.000) 0.819 2.602 ( -1.509 0.718 0.000) 1.671 2.612 ( -4.527 -0.140 0.000) 4.529 2.645 ( 0.147 0.581 0.000) 0.600 2.650 ( -0.521 1.250 0.000) 1.354 2.676 ( -6.044 0.196 0.000) 6.047 2.771 ( 0.291 -3.039 0.000) 3.053 2.775 ( -0.298 -3.381 0.000) 3.394 2.813 ( 2.492 -0.121 0.000) 2.495 2.877 ( -3.268 1.146 0.000) 3.463 2.896 ( 0.513 -1.940 0.000) 2.007 2.914 ( -1.320 1.706 0.000) 2.157 2.973 ( -0.396 1.409 0.000) 1.464 2.987 ( -1.477 0.972 0.000) 1.768 3.014 ( -0.800 1.368 0.000) 1.585 3.035 ( -1.602 -0.951 0.000) 1.863 3.175 ( -0.161 1.186 0.000) 1.197 3.182 ( 0.034 1.026 0.000) 1.027 3.194 ( -1.261 1.302 0.000) 1.812 3.199 ( -1.021 1.463 0.000) 1.784 3.609 ( 2.182 0.222 0.000) 2.194 3.625 ( 2.679 -0.155 0.000) 2.684 3.667 ( -2.781 0.149 0.000) 2.785 3.684 ( -2.330 -0.243 0.000) 2.342 4.172 ( 3.269 0.455 0.000) 3.300 4.206 ( 3.865 -0.361 0.000) 3.882 4.250 ( -3.247 0.545 0.000) 3.292 4.283 ( -2.657 -0.261 0.000) 2.670 4.714 ( 0.611 0.072 0.000) 0.616 4.722 ( 0.808 -0.122 0.000) 0.817 4.727 ( -0.360 0.063 0.000) 0.366 4.735 ( -0.272 -0.179 0.000) 0.326 5.953 ( 0.214 0.735 0.000) 0.765 5.954 ( 0.159 0.472 0.000) 0.498 6.024 ( 0.762 -1.045 0.000) 1.293 6.034 ( 0.562 -2.153 0.000) 2.225 6.485 ( 0.733 0.194 0.000) 0.758 6.503 ( -0.666 0.173 0.000) 0.688 6.509 ( 1.966 -0.418 0.000) 2.010 6.558 ( -1.618 -1.886 0.000) 2.485 6.697 ( 1.127 0.533 0.000) 1.247 6.725 ( -1.049 1.058 0.000) 1.490 6.766 ( 3.873 -1.977 0.000) 4.348 6.822 ( -1.392 -1.356 0.000) 1.943 7.184 ( 4.000 0.028 0.000) 4.000 7.224 ( 3.461 -1.803 0.000) 3.902 7.270 ( -2.960 -0.045 0.000) 2.960 7.291 ( -2.758 -0.520 0.000) 2.806 ======================= Grid point 6 (5/18) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 12.151 0.000) 12.151 0.484 ( 0.000 12.037 0.000) 12.037 0.674 ( 0.000 -5.879 0.000) 5.879 0.693 ( 0.000 -10.378 0.000) 10.378 0.816 ( 0.000 3.208 0.000) 3.208 0.865 ( 0.000 -0.623 0.000) 0.623 0.919 ( 0.000 10.506 0.000) 10.506 0.936 ( 0.000 3.881 0.000) 3.881 0.974 ( 0.000 -0.889 0.000) 0.889 0.980 ( 0.000 -1.374 0.000) 1.374 1.064 ( 0.000 0.999 0.000) 0.999 1.068 ( 0.000 3.181 0.000) 3.181 1.109 ( 0.000 -1.581 0.000) 1.581 1.110 ( 0.000 6.666 0.000) 6.666 1.120 ( 0.000 -2.801 0.000) 2.801 1.151 ( 0.000 0.943 0.000) 0.943 1.203 ( 0.000 -2.826 0.000) 2.826 1.233 ( 0.000 7.210 0.000) 7.210 1.259 ( 0.000 -0.513 0.000) 0.513 1.260 ( 0.000 0.855 0.000) 0.855 1.273 ( 0.000 2.188 0.000) 2.188 1.327 ( 0.000 -8.036 0.000) 8.036 1.340 ( 0.000 -2.365 0.000) 2.365 1.354 ( 0.000 4.926 0.000) 4.926 1.361 ( 0.000 -2.974 0.000) 2.974 1.389 ( 0.000 3.084 0.000) 3.084 1.448 ( 0.000 -6.947 0.000) 6.947 1.456 ( 0.000 -3.550 0.000) 3.550 1.497 ( 0.000 -0.772 0.000) 0.772 1.514 ( 0.000 0.911 0.000) 0.911 1.518 ( 0.000 -3.906 0.000) 3.906 1.536 ( 0.000 2.045 0.000) 2.045 1.555 ( 0.000 -1.836 0.000) 1.836 1.593 ( 0.000 -3.079 0.000) 3.079 1.595 ( 0.000 1.302 0.000) 1.302 1.616 ( 0.000 1.950 0.000) 1.950 1.619 ( 0.000 -1.306 0.000) 1.306 1.628 ( 0.000 1.674 0.000) 1.674 1.652 ( 0.000 0.387 0.000) 0.387 1.653 ( 0.000 -0.744 0.000) 0.744 1.711 ( 0.000 1.039 0.000) 1.039 1.728 ( 0.000 -0.608 0.000) 0.608 1.743 ( 0.000 0.924 0.000) 0.924 1.768 ( 0.000 -1.301 0.000) 1.301 1.784 ( 0.000 -0.678 0.000) 0.678 1.823 ( 0.000 -4.580 0.000) 4.580 1.843 ( 0.000 -0.702 0.000) 0.702 1.851 ( 0.000 -1.422 0.000) 1.422 1.886 ( 0.000 1.750 0.000) 1.750 1.923 ( 0.000 -1.801 0.000) 1.801 1.926 ( 0.000 -0.259 0.000) 0.259 1.939 ( 0.000 -1.205 0.000) 1.205 1.980 ( 0.000 2.899 0.000) 2.899 2.017 ( 0.000 1.961 0.000) 1.961 2.024 ( 0.000 -1.701 0.000) 1.701 2.039 ( 0.000 -0.637 0.000) 0.637 2.108 ( 0.000 -0.362 0.000) 0.362 2.115 ( 0.000 -1.025 0.000) 1.025 2.121 ( 0.000 -1.340 0.000) 1.340 2.122 ( 0.000 -1.476 0.000) 1.476 2.153 ( 0.000 2.154 0.000) 2.154 2.190 ( 0.000 -1.648 0.000) 1.648 2.242 ( 0.000 2.240 0.000) 2.240 2.243 ( 0.000 2.004 0.000) 2.004 2.259 ( 0.000 0.595 0.000) 0.595 2.267 ( 0.000 -0.492 0.000) 0.492 2.413 ( 0.000 3.793 0.000) 3.793 2.456 ( 0.000 -1.117 0.000) 1.117 2.492 ( 0.000 0.721 0.000) 0.721 2.505 ( 0.000 -0.508 0.000) 0.508 2.570 ( 0.000 4.635 0.000) 4.635 2.594 ( 0.000 1.579 0.000) 1.579 2.601 ( 0.000 0.489 0.000) 0.489 2.624 ( 0.000 -0.337 0.000) 0.337 2.641 ( 0.000 -0.127 0.000) 0.127 2.658 ( 0.000 -0.661 0.000) 0.661 2.674 ( 0.000 0.381 0.000) 0.381 2.690 ( 0.000 -1.098 0.000) 1.098 2.697 ( 0.000 -5.014 0.000) 5.014 2.725 ( 0.000 -2.876 0.000) 2.876 2.798 ( 0.000 1.472 0.000) 1.472 2.831 ( 0.000 -2.182 0.000) 2.182 2.971 ( 0.000 1.486 0.000) 1.486 2.982 ( 0.000 0.213 0.000) 0.213 3.018 ( 0.000 0.093 0.000) 0.093 3.025 ( 0.000 3.189 0.000) 3.189 3.025 ( 0.000 -0.897 0.000) 0.897 3.061 ( 0.000 -0.920 0.000) 0.920 3.200 ( 0.000 2.586 0.000) 2.586 3.242 ( 0.000 1.105 0.000) 1.105 3.244 ( 0.000 0.843 0.000) 0.843 3.267 ( 0.000 -4.009 0.000) 4.009 3.585 ( 0.000 0.157 0.000) 0.157 3.588 ( 0.000 -0.122 0.000) 0.122 3.707 ( 0.000 0.014 0.000) 0.014 3.708 ( 0.000 -0.128 0.000) 0.128 4.139 ( 0.000 0.325 0.000) 0.325 4.145 ( 0.000 -0.360 0.000) 0.360 4.300 ( 0.000 0.519 0.000) 0.519 4.308 ( 0.000 -0.302 0.000) 0.302 4.708 ( 0.000 0.036 0.000) 0.036 4.709 ( 0.000 -0.063 0.000) 0.063 4.731 ( 0.000 0.059 0.000) 0.059 4.732 ( 0.000 -0.092 0.000) 0.092 5.952 ( 0.000 0.103 0.000) 0.103 5.954 ( 0.000 -0.055 0.000) 0.055 5.969 ( 0.000 1.255 0.000) 1.255 5.994 ( 0.000 -1.307 0.000) 1.307 6.480 ( 0.000 0.130 0.000) 0.130 6.483 ( 0.000 -0.135 0.000) 0.135 6.505 ( 0.000 0.154 0.000) 0.154 6.508 ( 0.000 -0.150 0.000) 0.150 6.693 ( 0.000 -0.003 0.000) 0.003 6.693 ( 0.000 -0.041 0.000) 0.041 6.767 ( 0.000 1.980 0.000) 1.980 6.806 ( 0.000 -1.982 0.000) 1.982 7.136 ( 0.000 0.177 0.000) 0.177 7.140 ( 0.000 -0.196 0.000) 0.196 7.307 ( 0.000 0.388 0.000) 0.388 7.316 ( 0.000 -0.588 0.000) 0.588 ======================= Grid point 7 (6/18) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 4.562 10.267 0.000) 11.235 0.603 ( 5.175 9.557 0.000) 10.868 0.694 ( -6.068 5.750 0.000) 8.360 0.701 ( -0.232 -6.490 0.000) 6.494 0.790 ( 7.190 -7.182 0.000) 10.163 0.838 ( -1.128 -6.250 0.000) 6.351 0.841 ( -4.103 4.405 0.000) 6.020 0.936 ( -3.873 -4.367 0.000) 5.837 0.997 ( 6.100 10.629 0.000) 12.255 1.063 ( -1.402 2.298 0.000) 2.692 1.082 ( 3.800 -0.483 0.000) 3.831 1.092 ( 4.006 2.104 0.000) 4.525 1.111 ( 0.314 -2.503 0.000) 2.523 1.127 ( 0.493 -1.895 0.000) 1.958 1.165 ( 5.935 5.749 0.000) 8.263 1.172 ( -2.656 3.316 0.000) 4.248 1.212 ( -0.194 -1.216 0.000) 1.232 1.241 ( 1.644 2.660 0.000) 3.127 1.272 ( 0.361 -1.115 0.000) 1.172 1.277 ( -2.032 4.202 0.000) 4.668 1.289 ( 1.838 1.217 0.000) 2.204 1.305 ( -0.996 0.076 0.000) 0.999 1.347 ( -0.171 4.362 0.000) 4.365 1.381 ( 4.353 -4.063 0.000) 5.955 1.400 ( 2.404 -0.125 0.000) 2.407 1.403 ( -1.055 1.404 0.000) 1.756 1.442 ( -0.454 -7.449 0.000) 7.463 1.443 ( 0.482 -0.612 0.000) 0.779 1.470 ( -4.693 -0.490 0.000) 4.719 1.484 ( -1.057 -2.377 0.000) 2.601 1.490 ( -3.329 1.926 0.000) 3.846 1.506 ( 0.213 0.715 0.000) 0.746 1.513 ( -2.823 -0.694 0.000) 2.907 1.541 ( -1.554 -0.697 0.000) 1.703 1.554 ( -0.897 -4.153 0.000) 4.248 1.579 ( -4.725 -1.057 0.000) 4.841 1.617 ( 0.438 0.509 0.000) 0.672 1.637 ( -0.549 -0.804 0.000) 0.974 1.637 ( -0.595 -0.778 0.000) 0.979 1.653 ( -1.309 -1.428 0.000) 1.937 1.724 ( 0.529 -0.287 0.000) 0.602 1.745 ( 1.830 0.265 0.000) 1.849 1.748 ( 0.675 0.008 0.000) 0.675 1.750 ( 1.002 -1.764 0.000) 2.029 1.811 ( -2.084 0.269 0.000) 2.101 1.811 ( -2.012 1.023 0.000) 2.257 1.816 ( 1.751 -0.470 0.000) 1.813 1.851 ( -1.144 -2.485 0.000) 2.736 1.874 ( -0.178 -0.142 0.000) 0.228 1.898 ( -1.647 2.473 0.000) 2.971 1.902 ( 1.692 -3.203 0.000) 3.622 1.945 ( -0.724 -1.883 0.000) 2.017 1.976 ( -0.017 3.366 0.000) 3.366 1.998 ( 0.003 -0.516 0.000) 0.516 2.002 ( -0.815 -0.588 0.000) 1.005 2.030 ( -0.981 -2.331 0.000) 2.529 2.083 ( -0.786 -0.170 0.000) 0.804 2.095 ( -1.010 0.253 0.000) 1.041 2.104 ( -0.531 -1.695 0.000) 1.776 2.121 ( -0.628 -2.228 0.000) 2.314 2.220 ( 2.121 0.975 0.000) 2.335 2.230 ( 2.523 -0.356 0.000) 2.548 2.231 ( 0.074 1.927 0.000) 1.929 2.256 ( -0.575 -0.801 0.000) 0.986 2.345 ( 5.819 3.316 0.000) 6.698 2.379 ( 6.679 -0.223 0.000) 6.683 2.408 ( -0.795 4.040 0.000) 4.118 2.452 ( -0.736 -0.756 0.000) 1.055 2.505 ( 2.275 0.471 0.000) 2.323 2.512 ( 1.365 -0.214 0.000) 1.382 2.574 ( -2.383 1.058 0.000) 2.607 2.591 ( 1.434 2.292 0.000) 2.704 2.598 ( -3.618 -1.006 0.000) 3.755 2.610 ( 0.922 0.345 0.000) 0.985 2.620 ( -1.700 0.892 0.000) 1.920 2.650 ( -2.469 -2.220 0.000) 3.320 2.653 ( 1.245 0.839 0.000) 1.501 2.682 ( -0.547 1.958 0.000) 2.032 2.701 ( 0.585 -3.855 0.000) 3.899 2.723 ( -0.816 -2.420 0.000) 2.554 2.825 ( 2.322 1.309 0.000) 2.666 2.857 ( 2.135 -2.041 0.000) 2.954 2.904 ( -5.033 1.578 0.000) 5.275 2.924 ( -3.853 -0.354 0.000) 3.869 3.002 ( -0.974 0.733 0.000) 1.220 3.004 ( -1.455 1.492 0.000) 2.084 3.017 ( -0.515 -0.900 0.000) 1.038 3.023 ( -1.472 -0.417 0.000) 1.530 3.193 ( 0.258 0.858 0.000) 0.896 3.201 ( -1.035 0.279 0.000) 1.072 3.217 ( -1.716 0.922 0.000) 1.948 3.221 ( -1.688 0.595 0.000) 1.790 3.615 ( 2.292 0.340 0.000) 2.317 3.621 ( 2.495 -0.293 0.000) 2.512 3.672 ( -2.576 0.312 0.000) 2.595 3.678 ( -2.400 -0.371 0.000) 2.428 4.183 ( 3.545 0.695 0.000) 3.612 4.196 ( 3.770 -0.636 0.000) 3.824 4.263 ( -3.113 0.740 0.000) 3.199 4.276 ( -2.888 -0.565 0.000) 2.942 4.716 ( 0.666 0.139 0.000) 0.680 4.719 ( 0.739 -0.170 0.000) 0.759 4.728 ( -0.303 0.140 0.000) 0.333 4.732 ( -0.253 -0.199 0.000) 0.321 5.968 ( 0.736 1.047 0.000) 1.280 5.972 ( 0.188 1.313 0.000) 1.326 5.995 ( 1.315 -1.816 0.000) 2.242 6.000 ( 0.365 -1.503 0.000) 1.547 6.491 ( 0.928 0.385 0.000) 1.005 6.499 ( 1.366 -0.515 0.000) 1.460 6.510 ( -0.396 0.553 0.000) 0.681 6.526 ( -0.294 -1.295 0.000) 1.328 6.711 ( 1.919 0.992 0.000) 2.161 6.734 ( 3.119 -1.447 0.000) 3.438 6.753 ( -1.379 1.832 0.000) 2.293 6.790 ( -1.577 -2.010 0.000) 2.555 7.187 ( 3.929 0.352 0.000) 3.945 7.199 ( 3.986 -0.926 0.000) 4.092 7.272 ( -3.064 0.254 0.000) 3.074 7.280 ( -3.035 -0.571 0.000) 3.088 ======================= Grid point 15 (7/18) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 0.000 12.675) 12.675 0.285 ( 0.000 0.000 13.007) 13.007 0.410 ( 0.000 0.000 17.809) 17.809 0.811 ( 0.000 0.000 4.359) 4.359 0.827 ( 0.000 0.000 10.873) 10.873 0.850 ( 0.000 0.000 2.247) 2.247 0.906 ( 0.000 0.000 -5.506) 5.506 0.984 ( 0.000 0.000 -3.987) 3.987 1.009 ( 0.000 0.000 4.093) 4.093 1.029 ( 0.000 0.000 3.372) 3.372 1.071 ( 0.000 0.000 -2.058) 2.058 1.080 ( 0.000 0.000 4.838) 4.838 1.109 ( 0.000 0.000 3.156) 3.156 1.110 ( 0.000 0.000 -0.914) 0.914 1.112 ( 0.000 0.000 4.401) 4.401 1.182 ( 0.000 0.000 2.908) 2.908 1.191 ( 0.000 0.000 0.183) 0.183 1.198 ( 0.000 0.000 1.566) 1.566 1.208 ( 0.000 0.000 -0.388) 0.388 1.229 ( 0.000 0.000 -2.053) 2.053 1.260 ( 0.000 0.000 4.009) 4.009 1.283 ( 0.000 0.000 -0.878) 0.878 1.366 ( 0.000 0.000 -0.062) 0.062 1.372 ( 0.000 0.000 -0.590) 0.590 1.384 ( 0.000 0.000 0.325) 0.325 1.439 ( 0.000 0.000 -2.890) 2.890 1.468 ( 0.000 0.000 -0.405) 0.405 1.494 ( 0.000 0.000 -0.197) 0.197 1.496 ( 0.000 0.000 -0.308) 0.308 1.505 ( 0.000 0.000 -1.943) 1.943 1.525 ( 0.000 0.000 0.102) 0.102 1.534 ( 0.000 0.000 -3.627) 3.627 1.585 ( 0.000 0.000 -0.160) 0.160 1.594 ( 0.000 0.000 1.162) 1.162 1.603 ( 0.000 0.000 -2.368) 2.368 1.613 ( 0.000 0.000 -1.212) 1.212 1.635 ( 0.000 0.000 0.556) 0.556 1.645 ( 0.000 0.000 0.722) 0.722 1.646 ( 0.000 0.000 -2.187) 2.187 1.693 ( 0.000 0.000 -1.941) 1.941 1.723 ( 0.000 0.000 -1.608) 1.608 1.738 ( 0.000 0.000 -1.416) 1.416 1.750 ( 0.000 0.000 -1.497) 1.497 1.772 ( 0.000 0.000 0.452) 0.452 1.829 ( 0.000 0.000 -1.543) 1.543 1.837 ( 0.000 0.000 1.077) 1.077 1.853 ( 0.000 0.000 -3.786) 3.786 1.859 ( 0.000 0.000 -3.254) 3.254 1.888 ( 0.000 0.000 -0.466) 0.466 1.921 ( 0.000 0.000 -0.835) 0.835 1.925 ( 0.000 0.000 3.374) 3.374 1.961 ( 0.000 0.000 -4.125) 4.125 1.998 ( 0.000 0.000 0.505) 0.505 2.014 ( 0.000 0.000 -0.014) 0.014 2.033 ( 0.000 0.000 -3.019) 3.019 2.051 ( 0.000 0.000 -0.543) 0.543 2.058 ( 0.000 0.000 -3.247) 3.247 2.117 ( 0.000 0.000 0.192) 0.192 2.122 ( 0.000 0.000 2.026) 2.026 2.152 ( 0.000 0.000 -2.455) 2.455 2.167 ( 0.000 0.000 -1.733) 1.733 2.184 ( 0.000 0.000 -0.004) 0.004 2.192 ( 0.000 0.000 -2.330) 2.330 2.229 ( 0.000 0.000 2.612) 2.612 2.326 ( 0.000 0.000 6.966) 6.966 2.331 ( 0.000 0.000 1.525) 1.525 2.396 ( 0.000 0.000 -2.238) 2.238 2.408 ( 0.000 0.000 6.406) 6.406 2.417 ( 0.000 0.000 0.529) 0.529 2.505 ( 0.000 0.000 -3.031) 3.031 2.574 ( 0.000 0.000 -1.130) 1.130 2.584 ( 0.000 0.000 -0.543) 0.543 2.617 ( 0.000 0.000 2.484) 2.484 2.623 ( 0.000 0.000 3.462) 3.462 2.650 ( 0.000 0.000 1.538) 1.538 2.659 ( 0.000 0.000 2.233) 2.233 2.698 ( 0.000 0.000 1.661) 1.661 2.779 ( 0.000 0.000 0.212) 0.212 2.781 ( 0.000 0.000 -0.570) 0.570 2.786 ( 0.000 0.000 0.298) 0.298 2.843 ( 0.000 0.000 2.218) 2.218 2.876 ( 0.000 0.000 0.413) 0.413 2.878 ( 0.000 0.000 -1.529) 1.529 2.906 ( 0.000 0.000 -1.439) 1.439 2.937 ( 0.000 0.000 -2.664) 2.664 2.955 ( 0.000 0.000 -1.569) 1.569 2.976 ( 0.000 0.000 -2.149) 2.149 3.058 ( 0.000 0.000 -2.340) 2.340 3.140 ( 0.000 0.000 -0.414) 0.414 3.162 ( 0.000 0.000 -0.795) 0.795 3.185 ( 0.000 0.000 0.026) 0.026 3.190 ( 0.000 0.000 -0.112) 0.112 3.578 ( 0.000 0.000 -0.251) 0.251 3.588 ( 0.000 0.000 -0.173) 0.173 3.707 ( 0.000 0.000 -0.024) 0.024 3.713 ( 0.000 0.000 -0.047) 0.047 4.136 ( 0.000 0.000 0.291) 0.291 4.151 ( 0.000 0.000 -0.267) 0.267 4.282 ( 0.000 0.000 -0.291) 0.291 4.307 ( 0.000 0.000 -0.447) 0.447 4.705 ( 0.000 0.000 -0.157) 0.157 4.714 ( 0.000 0.000 -0.479) 0.479 4.732 ( 0.000 0.000 0.092) 0.092 4.734 ( 0.000 0.000 -0.045) 0.045 5.951 ( 0.000 0.000 0.094) 0.094 5.957 ( 0.000 0.000 0.170) 0.170 5.959 ( 0.000 0.000 0.565) 0.565 6.012 ( 0.000 0.000 -0.853) 0.853 6.479 ( 0.000 0.000 -0.403) 0.403 6.485 ( 0.000 0.000 -0.341) 0.341 6.509 ( 0.000 0.000 0.563) 0.563 6.516 ( 0.000 0.000 0.351) 0.351 6.698 ( 0.000 0.000 0.231) 0.231 6.709 ( 0.000 0.000 0.794) 0.794 6.719 ( 0.000 0.000 -0.012) 0.012 6.874 ( 0.000 0.000 -2.804) 2.804 7.137 ( 0.000 0.000 0.366) 0.366 7.145 ( 0.000 0.000 0.079) 0.079 7.339 ( 0.000 0.000 0.654) 0.654 7.373 ( 0.000 0.000 -0.365) 0.365 ======================= Grid point 16 (8/18) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 9.148 0.000 7.487) 11.821 0.400 ( 9.112 0.000 9.012) 12.816 0.606 ( -11.684 0.000 4.904) 12.671 0.633 ( -11.061 0.000 4.942) 12.115 0.711 ( 16.931 0.000 8.081) 18.761 0.945 ( -1.168 0.000 1.789) 2.136 0.979 ( 3.389 0.000 -4.271) 5.452 0.992 ( 1.368 0.000 1.652) 2.145 1.010 ( 1.816 0.000 1.713) 2.496 1.039 ( -1.245 0.000 -1.190) 1.722 1.049 ( -0.109 0.000 2.929) 2.931 1.063 ( -0.637 0.000 3.966) 4.017 1.106 ( -1.067 0.000 3.363) 3.528 1.121 ( 2.127 0.000 0.211) 2.138 1.147 ( -0.181 0.000 0.844) 0.863 1.186 ( -4.284 0.000 0.876) 4.372 1.196 ( -0.071 0.000 1.116) 1.118 1.207 ( -0.300 0.000 -0.476) 0.563 1.242 ( 3.409 0.000 2.074) 3.991 1.243 ( 5.391 0.000 0.081) 5.391 1.308 ( 0.534 0.000 -0.259) 0.593 1.323 ( -3.583 0.000 0.274) 3.594 1.331 ( -1.495 0.000 1.447) 2.081 1.364 ( 6.432 0.000 0.677) 6.468 1.367 ( -3.947 0.000 0.478) 3.975 1.416 ( -1.024 0.000 1.438) 1.765 1.428 ( 0.420 0.000 -0.855) 0.952 1.440 ( -3.251 0.000 -0.742) 3.334 1.468 ( -2.507 0.000 -1.034) 2.711 1.469 ( 0.586 0.000 2.644) 2.708 1.521 ( -1.739 0.000 -0.392) 1.782 1.538 ( -3.926 0.000 2.028) 4.419 1.548 ( -0.630 0.000 -0.281) 0.690 1.557 ( -0.676 0.000 -0.255) 0.722 1.589 ( 1.111 0.000 -1.161) 1.607 1.605 ( 0.605 0.000 -0.526) 0.802 1.627 ( -1.394 0.000 -0.129) 1.400 1.629 ( -1.423 0.000 -1.216) 1.872 1.686 ( 2.168 0.000 -2.669) 3.439 1.720 ( -0.905 0.000 -1.604) 1.842 1.739 ( 1.372 0.000 -0.846) 1.612 1.746 ( 1.719 0.000 -0.907) 1.944 1.755 ( 0.435 0.000 0.634) 0.769 1.775 ( -1.755 0.000 -0.491) 1.822 1.784 ( 0.565 0.000 -2.942) 2.996 1.809 ( -1.800 0.000 -3.284) 3.745 1.851 ( -1.125 0.000 -0.194) 1.142 1.856 ( 1.991 0.000 1.245) 2.348 1.885 ( -4.807 0.000 1.174) 4.948 1.906 ( -2.066 0.000 0.689) 2.177 1.924 ( 2.452 0.000 -5.208) 5.756 1.953 ( 0.587 0.000 -2.399) 2.469 1.980 ( 0.284 0.000 2.743) 2.758 2.013 ( 2.637 0.000 -1.846) 3.219 2.014 ( -2.009 0.000 0.105) 2.012 2.069 ( -1.335 0.000 -3.993) 4.210 2.097 ( 1.286 0.000 -1.436) 1.928 2.113 ( 2.493 0.000 -2.048) 3.226 2.148 ( 0.141 0.000 -2.416) 2.420 2.153 ( -1.928 0.000 -0.442) 1.978 2.161 ( -0.665 0.000 -1.638) 1.767 2.168 ( -1.630 0.000 -2.334) 2.847 2.186 ( 2.601 0.000 -0.925) 2.761 2.223 ( -0.496 0.000 0.958) 1.079 2.356 ( 1.997 0.000 6.215) 6.528 2.392 ( 2.861 0.000 0.776) 2.965 2.394 ( -1.251 0.000 6.185) 6.310 2.398 ( 1.864 0.000 -0.613) 1.962 2.465 ( 3.450 0.000 0.387) 3.471 2.520 ( -0.058 0.000 -1.466) 1.468 2.579 ( 0.316 0.000 -0.874) 0.929 2.584 ( -0.114 0.000 -0.593) 0.603 2.593 ( 0.737 0.000 4.901) 4.956 2.625 ( -0.298 0.000 2.896) 2.911 2.653 ( 0.183 0.000 1.671) 1.681 2.657 ( -0.153 0.000 1.998) 2.004 2.659 ( -2.857 0.000 2.690) 3.924 2.687 ( -6.452 0.000 1.821) 6.704 2.800 ( 1.900 0.000 0.178) 1.909 2.813 ( 2.280 0.000 -0.696) 2.384 2.850 ( -2.037 0.000 0.360) 2.069 2.852 ( 1.535 0.000 0.687) 1.682 2.862 ( -1.526 0.000 -1.144) 1.907 2.910 ( -2.925 0.000 -0.753) 3.020 2.943 ( 0.522 0.000 -2.638) 2.689 2.955 ( 2.987 0.000 -1.044) 3.165 2.961 ( -1.067 0.000 -2.398) 2.624 3.026 ( -2.825 0.000 -1.808) 3.354 3.154 ( 1.083 0.000 -0.342) 1.136 3.168 ( 0.349 0.000 -0.573) 0.671 3.179 ( -0.601 0.000 -0.110) 0.611 3.180 ( -0.646 0.000 -0.189) 0.673 3.605 ( 2.237 0.000 -0.127) 2.240 3.622 ( 2.679 0.000 -0.337) 2.700 3.666 ( -2.933 0.000 0.017) 2.933 3.684 ( -2.475 0.000 -0.257) 2.489 4.171 ( 2.988 0.000 0.286) 3.001 4.204 ( 3.751 0.000 -0.469) 3.781 4.244 ( -3.054 0.000 -0.020) 3.054 4.278 ( -2.547 0.000 -0.588) 2.614 4.713 ( 0.603 0.000 -0.088) 0.609 4.722 ( 0.665 0.000 -0.241) 0.707 4.726 ( -0.372 0.000 0.031) 0.374 4.735 ( -0.296 0.000 -0.199) 0.356 5.949 ( 0.297 0.000 0.245) 0.384 5.955 ( -0.173 0.000 0.396) 0.432 6.015 ( 1.096 0.000 -2.070) 2.342 6.020 ( 0.547 0.000 -1.588) 1.679 6.482 ( 0.737 0.000 -0.077) 0.741 6.499 ( 0.479 0.000 -0.529) 0.714 6.506 ( 0.246 0.000 -0.074) 0.256 6.538 ( -0.821 0.000 -1.907) 2.077 6.705 ( 0.696 0.000 0.960) 1.186 6.718 ( -0.184 0.000 0.036) 0.187 6.761 ( 3.487 0.000 -1.301) 3.722 6.830 ( -2.794 0.000 -1.619) 3.229 7.191 ( 4.222 0.000 0.499) 4.251 7.215 ( 4.237 0.000 -0.971) 4.347 7.292 ( -3.953 0.000 0.688) 4.012 7.310 ( -3.991 0.000 0.490) 4.021 ======================= Grid point 18 (9/18) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 0.000 7.548 8.279) 11.204 0.358 ( 0.000 8.288 7.943) 11.480 0.601 ( 0.000 14.138 10.177) 17.420 0.757 ( 0.000 -0.643 3.978) 4.030 0.843 ( 0.000 -1.831 1.876) 2.622 0.895 ( 0.000 -1.105 -4.054) 4.202 0.907 ( 0.000 2.303 3.839) 4.477 0.953 ( 0.000 -3.616 3.679) 5.159 0.955 ( 0.000 -1.888 3.037) 3.576 1.042 ( 0.000 0.187 1.359) 1.371 1.069 ( 0.000 0.954 2.831) 2.987 1.089 ( 0.000 -0.097 -0.050) 0.109 1.099 ( 0.000 -0.732 1.581) 1.742 1.116 ( 0.000 2.721 1.669) 3.192 1.130 ( 0.000 2.311 3.338) 4.060 1.179 ( 0.000 -1.312 1.419) 1.933 1.182 ( 0.000 -0.480 1.013) 1.122 1.216 ( 0.000 -0.583 -3.263) 3.315 1.234 ( 0.000 1.928 2.329) 3.023 1.258 ( 0.000 3.265 3.400) 4.714 1.266 ( 0.000 1.951 0.497) 2.013 1.280 ( 0.000 -0.687 -0.770) 1.032 1.348 ( 0.000 -1.001 -1.263) 1.612 1.376 ( 0.000 0.579 1.688) 1.784 1.400 ( 0.000 1.178 1.442) 1.862 1.412 ( 0.000 -1.372 -2.238) 2.625 1.477 ( 0.000 -1.783 -0.194) 1.794 1.487 ( 0.000 -0.732 -0.611) 0.954 1.498 ( 0.000 -0.760 -1.544) 1.721 1.506 ( 0.000 0.938 -0.456) 1.043 1.516 ( 0.000 -1.732 -3.041) 3.500 1.523 ( 0.000 0.880 -1.737) 1.947 1.574 ( 0.000 -2.471 -3.853) 4.577 1.578 ( 0.000 -0.285 0.109) 0.305 1.605 ( 0.000 -0.188 0.733) 0.756 1.613 ( 0.000 -2.150 -2.252) 3.114 1.623 ( 0.000 2.440 1.329) 2.778 1.636 ( 0.000 0.037 0.270) 0.272 1.674 ( 0.000 -0.726 -0.877) 1.139 1.681 ( 0.000 1.406 1.494) 2.052 1.706 ( 0.000 -0.829 0.173) 0.847 1.754 ( 0.000 0.066 -0.207) 0.217 1.758 ( 0.000 1.025 -1.184) 1.566 1.773 ( 0.000 -4.503 1.107) 4.637 1.802 ( 0.000 -1.693 -1.927) 2.565 1.802 ( 0.000 0.282 -2.360) 2.377 1.844 ( 0.000 -0.611 -1.425) 1.550 1.858 ( 0.000 -1.805 -1.579) 2.398 1.886 ( 0.000 -1.663 -1.046) 1.965 1.902 ( 0.000 1.059 -0.582) 1.209 1.924 ( 0.000 -0.706 0.447) 0.835 1.935 ( 0.000 -1.327 -3.195) 3.460 1.984 ( 0.000 -1.033 0.672) 1.232 2.002 ( 0.000 -0.977 0.506) 1.100 2.023 ( 0.000 -1.366 -1.854) 2.302 2.049 ( 0.000 -0.356 -1.109) 1.165 2.081 ( 0.000 1.303 -4.096) 4.298 2.129 ( 0.000 -0.089 -0.316) 0.328 2.130 ( 0.000 2.328 0.699) 2.431 2.147 ( 0.000 -0.501 -1.948) 2.012 2.181 ( 0.000 2.133 -0.830) 2.289 2.199 ( 0.000 -1.978 1.287) 2.359 2.208 ( 0.000 2.820 0.546) 2.873 2.250 ( 0.000 1.934 3.011) 3.579 2.290 ( 0.000 -2.896 3.904) 4.861 2.341 ( 0.000 -0.489 2.240) 2.293 2.350 ( 0.000 0.347 5.202) 5.213 2.404 ( 0.000 1.009 -2.053) 2.288 2.484 ( 0.000 3.909 1.131) 4.069 2.500 ( 0.000 -0.561 -2.054) 2.129 2.560 ( 0.000 -1.805 1.744) 2.510 2.581 ( 0.000 0.171 -1.209) 1.221 2.615 ( 0.000 -0.105 2.387) 2.389 2.629 ( 0.000 0.401 1.737) 1.783 2.656 ( 0.000 0.920 0.892) 1.281 2.661 ( 0.000 -0.118 1.659) 1.663 2.689 ( 0.000 -0.995 1.095) 1.480 2.759 ( 0.000 -2.224 1.142) 2.500 2.764 ( 0.000 -2.091 -0.307) 2.113 2.783 ( 0.000 0.262 0.434) 0.507 2.803 ( 0.000 -3.210 1.424) 3.512 2.871 ( 0.000 -3.406 -1.704) 3.808 2.906 ( 0.000 3.083 -2.000) 3.675 2.930 ( 0.000 2.567 -3.888) 4.659 2.933 ( 0.000 2.018 -0.895) 2.208 2.978 ( 0.000 0.855 -2.425) 2.571 3.012 ( 0.000 1.707 -2.792) 3.273 3.036 ( 0.000 -1.610 -1.702) 2.343 3.166 ( 0.000 2.100 -2.687) 3.410 3.169 ( 0.000 0.499 -0.523) 0.723 3.207 ( 0.000 1.899 -0.522) 1.970 3.211 ( 0.000 1.834 -0.788) 1.996 3.578 ( 0.000 0.026 -0.332) 0.333 3.586 ( 0.000 -0.215 -0.255) 0.334 3.707 ( 0.000 -0.017 -0.014) 0.022 3.712 ( 0.000 -0.149 -0.021) 0.151 4.137 ( 0.000 0.125 0.259) 0.288 4.149 ( 0.000 -0.171 -0.185) 0.252 4.285 ( 0.000 0.311 -0.403) 0.509 4.305 ( 0.000 -0.199 -0.527) 0.563 4.706 ( 0.000 0.028 -0.148) 0.150 4.712 ( 0.000 -0.181 -0.274) 0.328 4.731 ( 0.000 -0.063 0.096) 0.115 4.733 ( 0.000 -0.067 -0.041) 0.078 5.954 ( 0.000 0.309 0.236) 0.389 5.957 ( 0.000 0.031 0.209) 0.211 5.960 ( 0.000 0.172 0.485) 0.515 6.006 ( 0.000 -0.666 -0.724) 0.984 6.479 ( 0.000 -0.014 -0.354) 0.354 6.482 ( 0.000 -0.208 -0.131) 0.246 6.510 ( 0.000 0.084 0.544) 0.551 6.515 ( 0.000 -0.054 0.385) 0.388 6.698 ( 0.000 0.042 0.331) 0.334 6.709 ( 0.000 -0.127 1.243) 1.249 6.728 ( 0.000 1.089 -0.666) 1.276 6.847 ( 0.000 -2.373 -1.510) 2.813 7.137 ( 0.000 0.026 0.323) 0.324 7.144 ( 0.000 -0.115 0.091) 0.147 7.336 ( 0.000 -0.286 0.749) 0.802 7.349 ( 0.000 -1.582 1.347) 2.078 ======================= Grid point 19 (10/18) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 6.979 6.883 5.707) 11.343 0.478 ( 6.167 6.729 5.191) 10.501 0.642 ( -7.627 3.354 4.966) 9.699 0.676 ( -8.423 4.039 1.336) 9.436 0.804 ( 11.676 8.749 5.943) 15.754 0.916 ( 2.530 -4.637 0.778) 5.340 0.936 ( 3.498 -5.401 1.466) 6.600 0.955 ( -1.714 -2.527 0.913) 3.187 0.986 ( -0.042 -0.833 -0.312) 0.891 1.031 ( -2.653 -0.294 0.064) 2.670 1.071 ( 0.288 0.580 0.885) 1.097 1.075 ( 0.514 1.475 1.269) 2.012 1.096 ( -1.101 3.123 2.382) 4.079 1.144 ( -2.561 0.873 0.436) 2.741 1.174 ( 2.506 -1.599 1.724) 3.437 1.182 ( 3.586 0.578 1.878) 4.089 1.198 ( 3.020 1.167 -0.124) 3.240 1.218 ( -1.963 0.264 1.459) 2.460 1.254 ( 0.559 2.978 0.860) 3.150 1.271 ( 1.528 1.489 1.486) 2.600 1.284 ( 0.783 -1.428 -0.066) 1.630 1.316 ( -0.782 -0.342 0.593) 1.039 1.344 ( -1.356 0.532 0.118) 1.462 1.374 ( 1.026 2.173 -0.060) 2.403 1.383 ( -1.405 0.319 1.714) 2.239 1.405 ( -0.480 0.192 0.608) 0.798 1.421 ( -1.786 0.557 -0.169) 1.879 1.456 ( 1.028 -0.143 0.593) 1.195 1.467 ( -2.097 1.446 -0.297) 2.565 1.504 ( -0.759 0.832 -0.137) 1.134 1.514 ( -1.733 -1.222 -1.247) 2.460 1.524 ( -1.389 -0.637 0.843) 1.746 1.538 ( 0.212 -1.988 -0.464) 2.052 1.550 ( -1.902 0.116 0.722) 2.038 1.586 ( -0.019 -0.372 -0.534) 0.651 1.597 ( 0.183 -0.865 -0.662) 1.104 1.614 ( -1.005 -0.780 -0.603) 1.408 1.636 ( -1.564 -0.040 -0.482) 1.637 1.674 ( 1.109 -1.156 -1.253) 2.033 1.697 ( -1.235 -2.742 -0.516) 3.051 1.726 ( 1.428 0.119 -0.023) 1.433 1.744 ( -0.337 -0.382 -0.823) 0.968 1.760 ( 0.064 -0.156 -1.715) 1.723 1.768 ( -0.376 0.005 -0.268) 0.462 1.791 ( 1.433 -1.129 -0.745) 1.971 1.821 ( -1.093 0.650 -0.177) 1.284 1.837 ( 0.212 -0.821 -0.299) 0.899 1.846 ( -1.109 0.025 -1.001) 1.494 1.863 ( -0.543 -1.103 -0.215) 1.248 1.905 ( 3.482 -1.665 -2.898) 4.826 1.912 ( -3.689 0.221 1.016) 3.832 1.941 ( 1.222 -2.249 1.057) 2.770 1.958 ( -0.950 -0.166 -1.235) 1.567 1.997 ( -0.694 -2.027 -0.889) 2.320 2.010 ( -1.612 -0.425 -1.206) 2.057 2.039 ( -1.478 -2.593 -2.494) 3.890 2.092 ( 1.822 0.158 -1.078) 2.123 2.137 ( 1.476 0.164 -1.785) 2.322 2.143 ( 0.475 -0.637 -1.161) 1.407 2.145 ( -0.201 0.465 -1.276) 1.373 2.172 ( -0.979 1.451 -1.010) 2.021 2.188 ( -0.854 2.357 -0.028) 2.507 2.220 ( 1.634 1.081 -0.331) 1.987 2.253 ( -0.611 1.873 0.182) 1.978 2.350 ( 1.264 0.555 2.894) 3.206 2.362 ( 0.702 -1.258 4.546) 4.769 2.396 ( 3.805 0.512 1.735) 4.214 2.401 ( 1.388 0.498 -1.410) 2.040 2.500 ( 1.231 1.646 0.659) 2.159 2.521 ( 0.868 0.671 -0.890) 1.413 2.562 ( 0.603 -1.148 1.146) 1.730 2.580 ( -0.290 -0.036 -0.979) 1.022 2.611 ( 0.339 0.146 2.381) 2.409 2.620 ( 0.037 0.465 2.135) 2.186 2.642 ( -1.877 -0.212 1.682) 2.529 2.663 ( 0.189 0.210 1.745) 1.768 2.666 ( -1.296 0.511 1.558) 2.090 2.698 ( -4.786 0.012 1.754) 5.097 2.771 ( 0.580 -3.190 -0.043) 3.242 2.785 ( -0.775 -3.089 0.795) 3.282 2.811 ( 2.116 0.093 -0.150) 2.124 2.861 ( -1.793 0.275 -1.431) 2.311 2.883 ( 0.179 -1.253 -1.063) 1.653 2.909 ( -1.609 0.669 -0.637) 1.855 2.940 ( 0.927 1.351 -2.250) 2.784 2.968 ( -1.082 1.288 -1.641) 2.350 2.993 ( -0.303 1.321 -1.612) 2.106 3.016 ( -1.563 -0.754 -1.610) 2.368 3.166 ( 0.682 1.151 -0.555) 1.448 3.176 ( 0.591 0.691 -0.401) 0.994 3.192 ( -1.212 1.237 -0.246) 1.749 3.195 ( -0.976 1.330 -0.324) 1.681 3.606 ( 2.286 0.137 -0.211) 2.300 3.620 ( 2.660 -0.211 -0.386) 2.696 3.667 ( -2.876 0.114 -0.018) 2.879 3.681 ( -2.500 -0.237 -0.247) 2.524 4.175 ( 3.098 0.333 0.194) 3.121 4.201 ( 3.708 -0.301 -0.417) 3.744 4.248 ( -3.019 0.404 -0.150) 3.050 4.276 ( -2.608 -0.275 -0.608) 2.692 4.713 ( 0.619 0.067 -0.093) 0.629 4.721 ( 0.703 -0.111 -0.207) 0.742 4.726 ( -0.386 0.045 -0.001) 0.389 4.733 ( -0.280 -0.142 -0.167) 0.356 5.954 ( 0.266 0.604 0.148) 0.676 5.958 ( 0.004 0.362 0.312) 0.478 6.006 ( 1.264 -0.955 -1.660) 2.294 6.011 ( 0.362 -0.828 -1.092) 1.417 6.484 ( 0.788 0.180 -0.085) 0.813 6.499 ( 0.952 -0.047 -0.548) 1.099 6.506 ( -0.281 0.021 0.083) 0.294 6.531 ( -0.576 -0.631 -1.302) 1.557 6.708 ( 0.862 0.307 0.822) 1.230 6.725 ( -0.381 0.787 -0.134) 0.885 6.751 ( 3.154 -0.881 -0.804) 3.372 6.814 ( -2.351 -1.494 -1.334) 3.088 7.190 ( 4.186 -0.015 0.476) 4.213 7.209 ( 4.285 -0.580 -0.535) 4.357 7.289 ( -3.899 -0.266 0.842) 3.998 7.301 ( -3.600 -0.698 0.657) 3.726 ======================= Grid point 21 (11/18) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.000 8.784 2.521) 9.138 0.544 ( 0.000 10.757 4.178) 11.540 0.656 ( 0.000 -5.169 -0.865) 5.241 0.734 ( 0.000 -9.025 3.010) 9.514 0.849 ( 0.000 1.301 3.140) 3.398 0.871 ( 0.000 -1.430 -0.880) 1.679 0.936 ( 0.000 1.099 1.548) 1.899 0.953 ( 0.000 0.665 2.174) 2.274 0.971 ( 0.000 9.426 4.436) 10.417 1.051 ( 0.000 1.811 0.223) 1.825 1.055 ( 0.000 -2.317 3.124) 3.889 1.098 ( 0.000 -0.234 -0.944) 0.972 1.105 ( 0.000 1.688 2.025) 2.636 1.147 ( 0.000 -2.579 2.651) 3.698 1.162 ( 0.000 0.649 1.640) 1.764 1.173 ( 0.000 3.384 0.773) 3.471 1.198 ( 0.000 -1.440 -0.528) 1.534 1.228 ( 0.000 4.794 1.754) 5.104 1.251 ( 0.000 -2.932 -0.738) 3.023 1.271 ( 0.000 -0.612 -1.278) 1.417 1.278 ( 0.000 2.302 2.087) 3.107 1.322 ( 0.000 -0.358 -0.909) 0.977 1.336 ( 0.000 2.829 -1.107) 3.038 1.385 ( 0.000 -4.160 3.555) 5.473 1.400 ( 0.000 -0.636 2.154) 2.246 1.421 ( 0.000 3.218 1.316) 3.476 1.423 ( 0.000 -3.416 -2.085) 4.002 1.449 ( 0.000 0.631 -0.753) 0.983 1.463 ( 0.000 -2.326 -1.548) 2.794 1.501 ( 0.000 -0.873 -1.511) 1.745 1.507 ( 0.000 -0.126 -1.481) 1.486 1.523 ( 0.000 -3.532 1.443) 3.815 1.543 ( 0.000 0.521 -2.193) 2.254 1.563 ( 0.000 -2.087 -2.510) 3.264 1.586 ( 0.000 1.200 0.109) 1.205 1.611 ( 0.000 -1.176 0.100) 1.180 1.639 ( 0.000 2.124 1.497) 2.599 1.664 ( 0.000 0.924 0.671) 1.142 1.672 ( 0.000 0.649 2.257) 2.349 1.687 ( 0.000 -0.304 1.594) 1.623 1.702 ( 0.000 0.207 -0.108) 0.234 1.713 ( 0.000 -1.094 -0.068) 1.096 1.769 ( 0.000 0.282 1.359) 1.388 1.770 ( 0.000 0.281 1.375) 1.403 1.786 ( 0.000 0.108 -2.616) 2.618 1.791 ( 0.000 -0.067 -2.287) 2.288 1.801 ( 0.000 -2.569 -0.580) 2.633 1.809 ( 0.000 -2.548 0.517) 2.600 1.880 ( 0.000 -0.242 -1.454) 1.474 1.892 ( 0.000 -1.465 -0.362) 1.510 1.928 ( 0.000 1.150 -2.844) 3.068 1.937 ( 0.000 0.393 -4.071) 4.090 1.965 ( 0.000 0.060 0.850) 0.852 1.982 ( 0.000 -1.208 0.657) 1.375 2.014 ( 0.000 0.152 -1.728) 1.735 2.029 ( 0.000 -1.419 -1.979) 2.435 2.106 ( 0.000 1.519 -2.024) 2.531 2.123 ( 0.000 -0.118 0.541) 0.553 2.133 ( 0.000 -0.971 -0.990) 1.386 2.143 ( 0.000 -2.188 1.750) 2.802 2.190 ( 0.000 2.870 1.245) 3.129 2.225 ( 0.000 1.696 -0.661) 1.821 2.242 ( 0.000 -2.265 4.072) 4.660 2.245 ( 0.000 0.369 1.373) 1.421 2.288 ( 0.000 1.727 3.023) 3.481 2.307 ( 0.000 -0.784 2.930) 3.034 2.418 ( 0.000 3.465 0.315) 3.479 2.430 ( 0.000 1.428 -1.617) 2.157 2.486 ( 0.000 -0.556 -1.861) 1.942 2.514 ( 0.000 -2.922 0.748) 3.016 2.552 ( 0.000 3.034 -0.473) 3.070 2.582 ( 0.000 -0.317 -1.321) 1.359 2.624 ( 0.000 1.167 1.913) 2.241 2.636 ( 0.000 0.157 1.223) 1.233 2.651 ( 0.000 -0.408 1.017) 1.095 2.665 ( 0.000 -1.340 0.562) 1.453 2.685 ( 0.000 2.135 0.656) 2.233 2.713 ( 0.000 -2.342 0.993) 2.544 2.714 ( 0.000 -2.011 1.907) 2.771 2.738 ( 0.000 -3.496 1.201) 3.697 2.799 ( 0.000 1.241 0.121) 1.246 2.825 ( 0.000 -1.630 -0.576) 1.729 2.955 ( 0.000 1.360 -4.914) 5.099 2.960 ( 0.000 0.634 -4.225) 4.272 2.966 ( 0.000 1.493 -0.692) 1.645 2.982 ( 0.000 -0.282 -1.988) 2.008 3.018 ( 0.000 -0.031 -0.932) 0.932 3.025 ( 0.000 -0.150 -1.864) 1.870 3.182 ( 0.000 0.843 -0.946) 1.267 3.191 ( 0.000 0.251 -2.771) 2.782 3.236 ( 0.000 0.910 -0.796) 1.209 3.237 ( 0.000 0.709 -0.902) 1.148 3.579 ( 0.000 0.106 -0.457) 0.469 3.582 ( 0.000 -0.204 -0.428) 0.474 3.707 ( 0.000 0.037 0.003) 0.037 3.709 ( 0.000 -0.140 0.005) 0.140 4.140 ( 0.000 0.221 0.151) 0.267 4.145 ( 0.000 -0.245 -0.021) 0.246 4.293 ( 0.000 0.437 -0.601) 0.743 4.300 ( 0.000 -0.351 -0.654) 0.742 4.706 ( 0.000 0.074 -0.130) 0.150 4.708 ( 0.000 -0.138 -0.138) 0.195 4.731 ( 0.000 0.023 0.022) 0.032 4.732 ( 0.000 -0.078 -0.023) 0.082 5.958 ( 0.000 0.071 0.415) 0.422 5.958 ( 0.000 0.012 0.311) 0.311 5.970 ( 0.000 0.909 0.002) 0.909 5.989 ( 0.000 -1.037 -0.398) 1.111 6.479 ( 0.000 -0.010 -0.238) 0.239 6.479 ( 0.000 -0.070 -0.118) 0.137 6.512 ( 0.000 0.127 0.500) 0.516 6.514 ( 0.000 -0.103 0.444) 0.456 6.700 ( 0.000 0.174 0.598) 0.623 6.705 ( 0.000 -0.266 0.987) 1.022 6.758 ( 0.000 2.042 -0.892) 2.229 6.801 ( 0.000 -2.461 -0.989) 2.652 7.139 ( 0.000 0.121 0.216) 0.247 7.141 ( 0.000 -0.161 0.134) 0.210 7.330 ( 0.000 -0.226 1.034) 1.059 7.331 ( 0.000 -0.411 1.463) 1.520 ======================= Grid point 22 (12/18) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 3.493 9.338 3.740) 10.649 0.613 ( 3.924 7.104 1.429) 8.241 0.706 ( 0.071 -0.463 -0.686) 0.831 0.737 ( -4.994 4.098 3.483) 7.340 0.774 ( 4.249 -8.618 1.043) 9.665 0.839 ( 1.840 -5.130 -0.526) 5.475 0.900 ( -4.958 -0.965 2.881) 5.815 0.921 ( -3.164 -1.174 0.164) 3.379 1.013 ( 2.327 5.265 1.403) 5.925 1.067 ( 1.244 2.262 0.617) 2.654 1.071 ( -0.594 0.103 -0.665) 0.897 1.109 ( 0.806 0.706 0.954) 1.434 1.138 ( -0.286 -0.839 1.836) 2.038 1.152 ( 2.413 -1.891 1.694) 3.503 1.158 ( 0.983 1.496 0.863) 1.987 1.173 ( 1.292 3.503 -0.622) 3.785 1.212 ( 0.136 0.042 0.476) 0.497 1.253 ( 0.983 2.359 -0.432) 2.592 1.265 ( 1.975 -0.490 0.870) 2.213 1.282 ( 0.167 0.313 -0.706) 0.791 1.316 ( 1.474 2.077 -0.299) 2.564 1.336 ( 1.716 1.054 1.697) 2.634 1.356 ( -0.185 1.062 -0.861) 1.379 1.368 ( -2.152 -1.147 0.096) 2.440 1.406 ( 0.559 -0.918 0.850) 1.370 1.416 ( 1.435 -2.018 0.487) 2.523 1.436 ( -0.285 3.098 2.194) 3.807 1.454 ( 1.924 -0.394 0.091) 1.966 1.466 ( 0.239 -1.594 0.352) 1.649 1.485 ( -2.237 -0.121 0.687) 2.344 1.504 ( -0.931 -0.321 -0.234) 1.012 1.509 ( 1.125 -0.618 0.597) 1.415 1.533 ( -3.107 1.376 0.576) 3.447 1.536 ( -1.893 -0.465 0.529) 2.020 1.572 ( -0.780 -1.389 -1.454) 2.157 1.575 ( -1.133 -1.942 2.041) 3.037 1.605 ( -0.706 -0.576 0.692) 1.144 1.620 ( -2.745 -0.061 0.899) 2.889 1.641 ( -2.394 -2.045 -0.622) 3.209 1.653 ( -1.706 -1.330 -0.116) 2.166 1.739 ( 2.062 0.382 -0.246) 2.112 1.746 ( -0.095 1.446 1.223) 1.896 1.752 ( 0.636 -0.827 -0.140) 1.052 1.767 ( -0.273 0.213 -1.586) 1.623 1.779 ( 1.817 0.019 0.776) 1.976 1.801 ( 0.375 -1.488 -1.112) 1.895 1.825 ( 0.837 -0.059 0.376) 0.920 1.842 ( -0.761 -1.643 0.868) 2.007 1.864 ( 0.850 0.551 -1.441) 1.761 1.879 ( 1.146 -1.132 0.007) 1.610 1.914 ( -3.580 0.582 0.818) 3.718 1.931 ( 1.110 1.423 -1.457) 2.319 1.951 ( -1.748 -2.082 -1.236) 2.986 1.963 ( -0.353 0.024 -1.698) 1.735 1.990 ( -1.789 -1.390 -1.922) 2.971 1.998 ( -2.214 -1.453 -1.273) 2.939 2.101 ( 1.149 0.949 -0.012) 1.490 2.123 ( 0.929 -1.245 0.067) 1.554 2.137 ( -0.733 0.106 0.714) 1.028 2.143 ( -0.263 -0.380 0.585) 0.745 2.205 ( 1.150 0.980 -0.928) 1.773 2.209 ( 1.822 0.196 -0.772) 1.988 2.241 ( -1.117 1.628 0.753) 2.113 2.265 ( -1.870 -0.611 0.586) 2.052 2.362 ( 4.500 1.075 1.566) 4.885 2.372 ( 3.587 0.332 0.124) 3.605 2.418 ( -0.536 1.338 -1.313) 1.949 2.424 ( 0.076 1.483 0.296) 1.514 2.503 ( 2.160 0.391 -0.419) 2.235 2.533 ( 1.947 -1.988 0.725) 2.875 2.557 ( -0.626 1.831 -0.698) 2.057 2.578 ( -0.831 -0.456 -1.281) 1.594 2.616 ( -0.070 0.915 1.650) 1.888 2.628 ( 0.025 -0.089 1.583) 1.586 2.645 ( -1.871 0.374 1.750) 2.589 2.661 ( 0.588 0.002 0.928) 1.098 2.676 ( -2.327 -1.498 1.676) 3.235 2.686 ( -0.274 1.087 0.448) 1.208 2.706 ( 0.154 -2.542 0.378) 2.574 2.732 ( -1.223 -2.613 0.750) 2.981 2.824 ( 1.972 1.228 -0.033) 2.323 2.850 ( 1.834 -1.381 -0.714) 2.405 2.884 ( -3.576 1.150 -1.654) 4.104 2.903 ( -3.172 -0.741 -2.026) 3.836 2.975 ( 0.073 1.426 -1.752) 2.260 2.983 ( -0.247 0.433 -1.479) 1.561 3.001 ( -1.027 -0.154 -1.264) 1.636 3.006 ( -1.118 -0.357 -1.279) 1.736 3.186 ( 0.560 0.690 -0.544) 1.042 3.188 ( 0.690 0.433 -0.495) 0.953 3.214 ( -1.630 0.824 -0.376) 1.865 3.216 ( -1.495 0.616 -0.426) 1.672 3.610 ( 2.419 0.256 -0.373) 2.461 3.615 ( 2.572 -0.301 -0.443) 2.627 3.670 ( -2.735 0.254 -0.107) 2.749 3.676 ( -2.588 -0.332 -0.201) 2.617 4.183 ( 3.339 0.534 -0.029) 3.382 4.193 ( 3.569 -0.513 -0.261) 3.615 4.258 ( -2.914 0.595 -0.411) 3.002 4.268 ( -2.757 -0.514 -0.585) 2.864 4.715 ( 0.658 0.131 -0.112) 0.680 4.718 ( 0.699 -0.162 -0.150) 0.732 4.727 ( -0.343 0.119 -0.058) 0.368 4.730 ( -0.292 -0.170 -0.112) 0.355 5.968 ( 0.521 0.718 0.020) 0.887 5.970 ( 0.272 0.983 -0.165) 1.034 5.986 ( 0.952 -0.996 -0.595) 1.501 5.992 ( 0.153 -1.146 -0.577) 1.293 6.489 ( 0.948 0.319 -0.138) 1.010 6.495 ( 1.181 -0.309 -0.319) 1.262 6.509 ( -0.587 0.361 0.024) 0.690 6.519 ( -0.433 -0.633 -0.404) 0.867 6.717 ( 1.436 0.670 0.440) 1.644 6.733 ( 2.327 -0.935 -0.073) 2.508 6.748 ( -0.984 1.545 -0.524) 1.905 6.781 ( -1.671 -1.922 -0.930) 2.711 7.192 ( 4.143 0.201 0.355) 4.163 7.198 ( 4.211 -0.498 0.051) 4.241 7.285 ( -3.671 0.008 0.902) 3.781 7.290 ( -3.498 -0.460 0.760) 3.610 ======================= Grid point 30 (13/18) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 0.000 10.631) 10.631 0.548 ( 0.000 0.000 11.344) 11.344 0.670 ( 0.000 0.000 1.811) 1.811 0.760 ( 0.000 0.000 -8.323) 8.323 0.918 ( 0.000 0.000 5.263) 5.263 0.926 ( 0.000 0.000 3.384) 3.384 0.931 ( 0.000 0.000 4.587) 4.587 0.997 ( 0.000 0.000 1.207) 1.207 1.021 ( 0.000 0.000 -3.540) 3.540 1.045 ( 0.000 0.000 -2.316) 2.316 1.071 ( 0.000 0.000 0.138) 0.138 1.096 ( 0.000 0.000 -3.141) 3.141 1.159 ( 0.000 0.000 5.421) 5.421 1.164 ( 0.000 0.000 1.293) 1.293 1.190 ( 0.000 0.000 -1.632) 1.632 1.197 ( 0.000 0.000 5.280) 5.280 1.216 ( 0.000 0.000 3.454) 3.454 1.218 ( 0.000 0.000 2.685) 2.685 1.252 ( 0.000 0.000 0.151) 0.151 1.269 ( 0.000 0.000 -0.763) 0.763 1.273 ( 0.000 0.000 4.316) 4.316 1.320 ( 0.000 0.000 -4.238) 4.238 1.346 ( 0.000 0.000 1.896) 1.896 1.376 ( 0.000 0.000 0.482) 0.482 1.388 ( 0.000 0.000 1.384) 1.384 1.409 ( 0.000 0.000 1.305) 1.305 1.427 ( 0.000 0.000 -1.540) 1.540 1.437 ( 0.000 0.000 -5.920) 5.920 1.451 ( 0.000 0.000 -3.321) 3.321 1.470 ( 0.000 0.000 -2.257) 2.257 1.513 ( 0.000 0.000 1.957) 1.957 1.541 ( 0.000 0.000 0.742) 0.742 1.543 ( 0.000 0.000 -2.708) 2.708 1.553 ( 0.000 0.000 -0.970) 0.970 1.612 ( 0.000 0.000 0.984) 0.984 1.613 ( 0.000 0.000 1.800) 1.800 1.625 ( 0.000 0.000 0.393) 0.393 1.639 ( 0.000 0.000 -0.986) 0.986 1.664 ( 0.000 0.000 0.131) 0.131 1.682 ( 0.000 0.000 1.800) 1.800 1.693 ( 0.000 0.000 -0.856) 0.856 1.714 ( 0.000 0.000 0.368) 0.368 1.714 ( 0.000 0.000 -3.210) 3.210 1.761 ( 0.000 0.000 -5.294) 5.294 1.777 ( 0.000 0.000 0.662) 0.662 1.783 ( 0.000 0.000 0.307) 0.307 1.792 ( 0.000 0.000 -1.623) 1.623 1.833 ( 0.000 0.000 -4.643) 4.643 1.896 ( 0.000 0.000 -0.655) 0.655 1.924 ( 0.000 0.000 3.946) 3.946 1.932 ( 0.000 0.000 -2.883) 2.883 1.934 ( 0.000 0.000 0.668) 0.668 1.971 ( 0.000 0.000 -0.112) 0.112 1.989 ( 0.000 0.000 -2.337) 2.337 2.019 ( 0.000 0.000 0.863) 0.863 2.046 ( 0.000 0.000 2.451) 2.451 2.053 ( 0.000 0.000 0.036) 0.036 2.093 ( 0.000 0.000 -1.311) 1.311 2.113 ( 0.000 0.000 -3.131) 3.131 2.132 ( 0.000 0.000 0.892) 0.892 2.137 ( 0.000 0.000 -2.876) 2.876 2.147 ( 0.000 0.000 -0.286) 0.286 2.216 ( 0.000 0.000 2.288) 2.288 2.244 ( 0.000 0.000 -0.482) 0.482 2.374 ( 0.000 0.000 2.645) 2.645 2.397 ( 0.000 0.000 0.886) 0.886 2.413 ( 0.000 0.000 -0.893) 0.893 2.436 ( 0.000 0.000 -2.915) 2.915 2.455 ( 0.000 0.000 4.867) 4.867 2.519 ( 0.000 0.000 3.460) 3.460 2.535 ( 0.000 0.000 -2.670) 2.670 2.566 ( 0.000 0.000 -1.289) 1.289 2.659 ( 0.000 0.000 1.103) 1.103 2.661 ( 0.000 0.000 0.734) 0.734 2.709 ( 0.000 0.000 3.608) 3.608 2.730 ( 0.000 0.000 4.241) 4.241 2.748 ( 0.000 0.000 2.149) 2.149 2.763 ( 0.000 0.000 -1.279) 1.279 2.780 ( 0.000 0.000 -0.902) 0.902 2.793 ( 0.000 0.000 1.475) 1.475 2.821 ( 0.000 0.000 -3.775) 3.775 2.860 ( 0.000 0.000 -4.208) 4.208 2.890 ( 0.000 0.000 0.275) 0.275 2.891 ( 0.000 0.000 1.089) 1.089 2.906 ( 0.000 0.000 2.593) 2.593 2.918 ( 0.000 0.000 -0.686) 0.686 2.925 ( 0.000 0.000 -2.163) 2.163 2.991 ( 0.000 0.000 -3.723) 3.723 3.135 ( 0.000 0.000 0.087) 0.087 3.144 ( 0.000 0.000 -0.749) 0.749 3.185 ( 0.000 0.000 0.047) 0.047 3.187 ( 0.000 0.000 -0.141) 0.141 3.576 ( 0.000 0.000 0.152) 0.152 3.583 ( 0.000 0.000 -0.360) 0.360 3.708 ( 0.000 0.000 0.115) 0.115 3.711 ( 0.000 0.000 -0.141) 0.141 4.142 ( 0.000 0.000 0.202) 0.202 4.145 ( 0.000 0.000 -0.191) 0.191 4.281 ( 0.000 0.000 0.314) 0.314 4.294 ( 0.000 0.000 -0.726) 0.726 4.702 ( 0.000 0.000 -0.053) 0.053 4.705 ( 0.000 0.000 -0.287) 0.287 4.733 ( 0.000 0.000 -0.005) 0.005 4.733 ( 0.000 0.000 -0.030) 0.030 5.954 ( 0.000 0.000 0.226) 0.226 5.958 ( 0.000 0.000 -0.090) 0.090 5.974 ( 0.000 0.000 0.788) 0.788 5.992 ( 0.000 0.000 -0.922) 0.922 6.474 ( 0.000 0.000 -0.027) 0.027 6.478 ( 0.000 0.000 -0.295) 0.295 6.520 ( 0.000 0.000 0.387) 0.387 6.522 ( 0.000 0.000 0.177) 0.177 6.701 ( 0.000 0.000 0.003) 0.003 6.703 ( 0.000 0.000 -0.309) 0.309 6.751 ( 0.000 0.000 2.107) 2.107 6.807 ( 0.000 0.000 -3.086) 3.086 7.145 ( 0.000 0.000 0.258) 0.258 7.147 ( 0.000 0.000 0.035) 0.035 7.353 ( 0.000 0.000 0.608) 0.608 7.364 ( 0.000 0.000 -0.443) 0.443 ======================= Grid point 31 (14/18) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.845 0.000 6.748) 6.801 0.606 ( 4.878 0.000 9.189) 10.404 0.623 ( -7.553 0.000 -3.083) 8.158 0.726 ( -4.455 0.000 0.761) 4.519 0.893 ( 0.760 0.000 -1.413) 1.605 0.900 ( 4.661 0.000 7.633) 8.943 0.960 ( -4.089 0.000 -4.788) 6.297 0.971 ( -2.617 0.000 0.433) 2.652 1.037 ( 3.303 0.000 1.296) 3.548 1.057 ( 4.695 0.000 0.567) 4.729 1.103 ( 2.409 0.000 1.135) 2.663 1.127 ( 1.384 0.000 -0.355) 1.428 1.147 ( -0.184 0.000 1.247) 1.261 1.166 ( -0.122 0.000 2.129) 2.133 1.189 ( -1.657 0.000 0.155) 1.664 1.195 ( -2.000 0.000 -0.246) 2.015 1.204 ( -0.559 0.000 3.661) 3.704 1.231 ( -1.789 0.000 3.294) 3.748 1.247 ( 1.635 0.000 1.047) 1.942 1.280 ( -0.968 0.000 -1.740) 1.991 1.292 ( 1.719 0.000 1.000) 1.989 1.310 ( -0.148 0.000 1.165) 1.174 1.372 ( -0.682 0.000 1.399) 1.556 1.374 ( 1.845 0.000 -3.604) 4.049 1.386 ( -1.582 0.000 0.306) 1.611 1.420 ( -1.668 0.000 -4.031) 4.363 1.422 ( 0.377 0.000 1.122) 1.183 1.445 ( -1.427 0.000 0.117) 1.432 1.445 ( 4.671 0.000 4.172) 6.263 1.500 ( 1.363 0.000 -0.411) 1.423 1.532 ( 1.844 0.000 2.545) 3.142 1.538 ( -0.119 0.000 -0.835) 0.843 1.544 ( 0.500 0.000 -0.783) 0.929 1.574 ( 1.237 0.000 -1.043) 1.618 1.584 ( -2.324 0.000 1.596) 2.819 1.602 ( -0.711 0.000 0.264) 0.758 1.613 ( -1.234 0.000 -0.198) 1.249 1.615 ( -1.846 0.000 -0.849) 2.032 1.653 ( 1.392 0.000 0.222) 1.410 1.682 ( -0.631 0.000 -1.639) 1.756 1.709 ( 1.244 0.000 -1.856) 2.234 1.711 ( 0.448 0.000 -2.481) 2.521 1.729 ( 1.445 0.000 0.082) 1.448 1.750 ( -2.018 0.000 -0.096) 2.020 1.759 ( -0.712 0.000 -0.887) 1.137 1.763 ( -1.820 0.000 -0.601) 1.916 1.810 ( 0.802 0.000 -2.788) 2.901 1.839 ( 0.322 0.000 -2.774) 2.793 1.890 ( -0.500 0.000 0.317) 0.592 1.922 ( 0.466 0.000 -0.543) 0.715 1.926 ( 0.464 0.000 3.615) 3.644 1.947 ( -1.268 0.000 2.159) 2.504 1.968 ( 1.771 0.000 -1.726) 2.473 1.991 ( -1.055 0.000 -2.109) 2.358 2.020 ( 0.349 0.000 0.399) 0.530 2.033 ( -0.632 0.000 1.074) 1.246 2.087 ( 1.398 0.000 -0.438) 1.465 2.091 ( -0.386 0.000 0.762) 0.854 2.093 ( 0.239 0.000 -1.300) 1.322 2.110 ( -0.259 0.000 -2.534) 2.547 2.122 ( -1.039 0.000 -2.132) 2.371 2.134 ( -0.660 0.000 -3.037) 3.108 2.156 ( -3.276 0.000 0.850) 3.384 2.193 ( -3.383 0.000 -2.491) 4.201 2.418 ( 1.977 0.000 2.019) 2.826 2.421 ( 2.015 0.000 1.279) 2.386 2.468 ( 3.155 0.000 0.006) 3.155 2.472 ( 1.248 0.000 4.132) 4.316 2.491 ( 1.888 0.000 -1.617) 2.486 2.500 ( -1.227 0.000 2.923) 3.170 2.550 ( 0.821 0.000 -1.495) 1.706 2.563 ( -0.309 0.000 -1.392) 1.426 2.660 ( 0.945 0.000 1.377) 1.670 2.665 ( 0.690 0.000 0.813) 1.066 2.712 ( -2.840 0.000 1.669) 3.295 2.715 ( 0.421 0.000 3.869) 3.892 2.719 ( -3.926 0.000 0.825) 4.012 2.724 ( -0.381 0.000 3.981) 3.999 2.787 ( 1.649 0.000 -1.669) 2.346 2.807 ( 0.486 0.000 -0.876) 1.002 2.823 ( 0.756 0.000 -1.208) 1.424 2.861 ( -1.146 0.000 -0.444) 1.229 2.871 ( -0.151 0.000 0.979) 0.991 2.872 ( -0.030 0.000 -2.201) 2.202 2.892 ( -1.578 0.000 -0.953) 1.843 2.902 ( -1.775 0.000 -2.528) 3.089 2.945 ( 1.756 0.000 0.526) 1.833 2.979 ( -1.152 0.000 -2.268) 2.543 3.149 ( 1.085 0.000 0.006) 1.085 3.155 ( 0.785 0.000 -0.503) 0.932 3.176 ( -0.838 0.000 -0.092) 0.843 3.176 ( -0.764 0.000 -0.121) 0.774 3.605 ( 2.423 0.000 0.243) 2.435 3.613 ( 2.543 0.000 -0.436) 2.580 3.669 ( -2.923 0.000 0.289) 2.937 3.677 ( -2.733 0.000 -0.384) 2.760 4.179 ( 2.997 0.000 0.475) 3.034 4.191 ( 3.351 0.000 -0.617) 3.407 4.248 ( -2.692 0.000 0.490) 2.737 4.263 ( -2.604 0.000 -0.783) 2.720 4.712 ( 0.716 0.000 0.042) 0.717 4.715 ( 0.750 0.000 -0.279) 0.800 4.727 ( -0.464 0.000 0.096) 0.474 4.730 ( -0.396 0.000 -0.203) 0.446 5.956 ( 0.325 0.000 0.455) 0.559 5.963 ( -0.130 0.000 0.140) 0.191 5.984 ( 0.724 0.000 -0.521) 0.892 5.993 ( -0.063 0.000 -1.012) 1.014 6.483 ( 0.764 0.000 0.121) 0.774 6.488 ( 0.789 0.000 -0.377) 0.874 6.509 ( -0.760 0.000 0.248) 0.799 6.516 ( -0.808 0.000 -0.474) 0.936 6.717 ( 1.000 0.000 0.229) 1.026 6.723 ( 1.132 0.000 0.024) 1.132 6.749 ( 0.305 0.000 0.584) 0.659 6.783 ( -1.824 0.000 -2.231) 2.881 7.201 ( 4.437 0.000 0.373) 4.453 7.206 ( 4.549 0.000 -0.175) 4.553 7.305 ( -4.049 0.000 0.497) 4.080 7.312 ( -4.214 0.000 -0.163) 4.217 ======================= Grid point 33 (15/18) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.000 0.397 5.738) 5.752 0.526 ( 0.000 0.239 5.589) 5.595 0.765 ( 0.000 1.767 3.134) 3.598 0.802 ( 0.000 3.505 -3.181) 4.733 0.881 ( 0.000 2.199 3.401) 4.050 0.907 ( 0.000 -3.821 1.902) 4.268 0.934 ( 0.000 0.750 5.135) 5.190 0.995 ( 0.000 -2.359 -1.077) 2.593 1.001 ( 0.000 1.029 -0.051) 1.030 1.047 ( 0.000 1.608 -0.751) 1.775 1.096 ( 0.000 1.184 -2.597) 2.854 1.105 ( 0.000 0.007 2.207) 2.207 1.134 ( 0.000 -1.236 2.924) 3.174 1.155 ( 0.000 0.162 1.118) 1.130 1.196 ( 0.000 -0.512 -0.829) 0.974 1.197 ( 0.000 -0.087 2.614) 2.615 1.206 ( 0.000 -1.306 1.616) 2.078 1.230 ( 0.000 -1.129 -3.240) 3.431 1.247 ( 0.000 3.178 4.469) 5.483 1.275 ( 0.000 0.117 0.460) 0.475 1.295 ( 0.000 -0.273 2.793) 2.806 1.324 ( 0.000 -1.822 1.087) 2.122 1.336 ( 0.000 0.045 -0.529) 0.531 1.373 ( 0.000 2.347 0.444) 2.388 1.389 ( 0.000 -0.373 -2.750) 2.775 1.408 ( 0.000 -1.071 -5.236) 5.344 1.422 ( 0.000 1.090 1.959) 2.242 1.455 ( 0.000 1.614 -0.513) 1.693 1.459 ( 0.000 0.657 -1.291) 1.449 1.473 ( 0.000 -0.829 -0.723) 1.100 1.503 ( 0.000 -1.466 0.233) 1.484 1.529 ( 0.000 -0.721 -3.046) 3.131 1.530 ( 0.000 -0.449 2.012) 2.061 1.548 ( 0.000 -0.568 0.255) 0.622 1.590 ( 0.000 -0.456 0.863) 0.976 1.612 ( 0.000 0.423 -1.195) 1.267 1.654 ( 0.000 1.380 1.349) 1.930 1.670 ( 0.000 0.613 1.754) 1.858 1.670 ( 0.000 2.110 0.978) 2.326 1.676 ( 0.000 0.518 -0.195) 0.554 1.702 ( 0.000 0.879 0.687) 1.115 1.730 ( 0.000 1.106 -1.646) 1.983 1.734 ( 0.000 1.120 -2.614) 2.844 1.753 ( 0.000 -0.917 -2.936) 3.076 1.776 ( 0.000 -0.606 0.225) 0.646 1.784 ( 0.000 0.546 1.074) 1.205 1.808 ( 0.000 1.472 -1.219) 1.912 1.835 ( 0.000 0.619 -4.515) 4.557 1.882 ( 0.000 -1.178 1.453) 1.871 1.889 ( 0.000 -2.038 1.699) 2.653 1.928 ( 0.000 -0.543 3.177) 3.224 1.944 ( 0.000 -2.556 -1.151) 2.803 1.960 ( 0.000 1.154 -4.468) 4.615 1.978 ( 0.000 -1.484 -1.922) 2.428 1.988 ( 0.000 -2.539 0.399) 2.570 2.021 ( 0.000 -1.717 -0.723) 1.863 2.042 ( 0.000 0.184 2.288) 2.296 2.086 ( 0.000 -0.671 -2.065) 2.171 2.104 ( 0.000 0.279 -2.570) 2.585 2.106 ( 0.000 -0.372 -2.158) 2.190 2.186 ( 0.000 3.351 1.031) 3.506 2.204 ( 0.000 2.320 -0.369) 2.349 2.256 ( 0.000 3.419 2.365) 4.157 2.283 ( 0.000 3.270 -0.048) 3.270 2.355 ( 0.000 -1.685 2.392) 2.926 2.378 ( 0.000 -2.044 0.586) 2.127 2.395 ( 0.000 -0.137 0.689) 0.703 2.427 ( 0.000 -0.602 -2.027) 2.115 2.466 ( 0.000 -0.546 3.780) 3.819 2.528 ( 0.000 1.172 1.761) 2.115 2.540 ( 0.000 -0.193 -2.683) 2.689 2.557 ( 0.000 -0.614 -0.994) 1.168 2.658 ( 0.000 -0.104 1.171) 1.175 2.661 ( 0.000 0.010 0.759) 0.759 2.690 ( 0.000 -0.801 2.113) 2.260 2.711 ( 0.000 -1.805 2.866) 3.387 2.713 ( 0.000 -2.375 0.321) 2.397 2.759 ( 0.000 -1.906 -0.412) 1.950 2.778 ( 0.000 -0.395 0.427) 0.582 2.797 ( 0.000 -1.228 -2.393) 2.690 2.802 ( 0.000 0.178 1.445) 1.456 2.852 ( 0.000 -1.198 -2.095) 2.413 2.856 ( 0.000 -2.192 -0.287) 2.211 2.864 ( 0.000 -0.724 -0.957) 1.200 2.930 ( 0.000 1.806 0.148) 1.812 2.937 ( 0.000 1.590 -1.058) 1.910 2.974 ( 0.000 2.279 -0.822) 2.423 2.991 ( 0.000 0.287 -2.114) 2.133 3.148 ( 0.000 1.177 0.059) 1.179 3.156 ( 0.000 0.976 -0.585) 1.138 3.197 ( 0.000 1.165 -0.227) 1.187 3.199 ( 0.000 1.132 -0.385) 1.196 3.574 ( 0.000 -0.166 0.057) 0.175 3.579 ( 0.000 -0.302 -0.344) 0.458 3.708 ( 0.000 -0.032 0.091) 0.097 3.710 ( 0.000 -0.098 -0.110) 0.147 4.142 ( 0.000 0.063 0.182) 0.193 4.145 ( 0.000 -0.014 -0.133) 0.134 4.281 ( 0.000 0.002 0.152) 0.152 4.291 ( 0.000 -0.252 -0.681) 0.726 4.703 ( 0.000 0.026 -0.062) 0.068 4.705 ( 0.000 -0.020 -0.250) 0.251 4.732 ( 0.000 -0.064 0.008) 0.064 4.732 ( 0.000 -0.056 -0.029) 0.063 5.958 ( 0.000 0.342 0.162) 0.379 5.960 ( 0.000 0.164 -0.013) 0.165 5.973 ( 0.000 -0.112 0.686) 0.695 5.988 ( 0.000 -0.368 -0.793) 0.874 6.475 ( 0.000 0.035 -0.039) 0.053 6.477 ( 0.000 -0.046 -0.233) 0.237 6.521 ( 0.000 0.035 0.371) 0.373 6.522 ( 0.000 0.002 0.195) 0.195 6.704 ( 0.000 0.383 0.206) 0.434 6.711 ( 0.000 0.868 -0.509) 1.006 6.746 ( 0.000 -0.596 1.891) 1.982 6.795 ( 0.000 -1.218 -2.680) 2.944 7.144 ( 0.000 -0.051 0.241) 0.246 7.146 ( 0.000 -0.083 0.046) 0.095 7.351 ( 0.000 -0.176 0.583) 0.609 7.359 ( 0.000 -0.475 -0.093) 0.484 ======================= Grid point 34 (16/18) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 2.842 3.510 4.971) 6.716 0.587 ( 1.748 1.144 2.390) 3.174 0.704 ( -3.045 4.698 2.506) 6.134 0.741 ( -6.237 1.893 2.560) 7.003 0.873 ( 3.318 -3.125 -0.996) 4.666 0.928 ( -0.190 -4.229 -2.599) 4.967 0.940 ( 2.125 2.408 1.886) 3.724 0.973 ( -3.355 -0.584 0.114) 3.407 0.996 ( 0.127 -0.936 2.822) 2.976 1.031 ( 1.239 0.713 -0.096) 1.433 1.079 ( -0.890 -2.596 1.409) 3.085 1.111 ( -3.159 -1.077 -0.846) 3.443 1.163 ( 0.856 0.485 2.311) 2.512 1.172 ( 3.769 1.278 -0.114) 3.982 1.179 ( 0.979 1.138 2.123) 2.600 1.196 ( 1.444 -1.315 0.823) 2.119 1.231 ( -0.477 -0.281 -0.283) 0.621 1.252 ( 1.230 0.208 -0.189) 1.262 1.263 ( -0.961 2.452 2.777) 3.827 1.281 ( 0.742 0.064 1.049) 1.287 1.298 ( 0.099 0.712 -0.100) 0.725 1.320 ( -1.493 -0.449 0.265) 1.582 1.342 ( 0.399 -1.336 -1.919) 2.372 1.355 ( -1.066 -0.671 -1.082) 1.660 1.396 ( 1.273 1.367 0.963) 2.102 1.420 ( -0.455 -0.229 -1.819) 1.889 1.448 ( 0.171 2.022 -0.081) 2.031 1.457 ( -0.330 1.056 -0.263) 1.137 1.466 ( 2.191 1.113 3.258) 4.081 1.499 ( 1.358 0.276 0.705) 1.554 1.517 ( -0.078 -1.374 -0.396) 1.432 1.528 ( 1.881 -0.161 1.919) 2.692 1.544 ( 0.917 -0.116 0.598) 1.101 1.564 ( 1.712 -0.889 -0.285) 1.950 1.591 ( -1.559 0.329 0.359) 1.633 1.595 ( -1.341 -0.749 0.780) 1.722 1.609 ( -0.955 0.570 -0.502) 1.220 1.623 ( -3.154 0.192 -1.109) 3.348 1.666 ( 0.235 0.298 0.745) 0.836 1.689 ( -1.808 -0.014 -0.204) 1.820 1.709 ( 1.150 1.164 -1.212) 2.036 1.714 ( 0.341 0.052 -2.202) 2.229 1.729 ( -0.259 -0.965 -0.743) 1.245 1.734 ( 0.058 -0.242 -1.932) 1.948 1.778 ( -0.080 1.905 1.200) 2.252 1.801 ( -1.606 2.275 0.804) 2.898 1.823 ( 1.715 1.615 -2.201) 3.224 1.836 ( 1.606 0.144 -0.468) 1.678 1.893 ( -1.712 0.380 -1.053) 2.046 1.903 ( 0.061 -1.414 0.556) 1.520 1.916 ( -0.121 -0.950 2.802) 2.961 1.941 ( 0.465 -0.394 1.271) 1.409 1.955 ( 0.666 -1.883 -0.601) 2.086 1.971 ( -0.531 -2.199 -2.223) 3.172 1.995 ( -0.586 -2.421 -0.352) 2.516 2.003 ( -0.911 -2.001 -0.054) 2.200 2.060 ( 0.937 -0.658 -0.789) 1.391 2.079 ( -0.497 0.007 -2.173) 2.229 2.095 ( 0.904 -0.047 -2.222) 2.399 2.106 ( -0.183 0.630 -2.481) 2.566 2.158 ( -0.615 3.400 0.600) 3.507 2.191 ( -0.039 2.477 -1.592) 2.944 2.203 ( -3.504 3.362 0.749) 4.914 2.234 ( -3.266 2.837 -1.665) 4.636 2.400 ( 1.724 -1.682 1.416) 2.794 2.404 ( 1.544 -1.019 1.045) 2.125 2.433 ( 2.813 -1.305 2.210) 3.808 2.454 ( 0.682 -2.003 1.678) 2.700 2.507 ( 2.053 0.441 0.360) 2.131 2.523 ( -0.135 1.476 0.709) 1.643 2.551 ( 0.640 -0.138 -1.330) 1.482 2.557 ( 0.031 -0.595 -0.953) 1.124 2.655 ( 0.146 -0.613 1.254) 1.403 2.658 ( 0.558 -0.289 0.863) 1.067 2.680 ( -1.267 -1.048 1.761) 2.409 2.696 ( -1.610 -1.138 0.615) 2.065 2.713 ( 0.111 -1.427 2.625) 2.990 2.738 ( -2.497 -0.511 1.637) 3.029 2.763 ( 0.773 -2.710 -0.747) 2.916 2.788 ( -1.203 -2.112 -1.595) 2.907 2.815 ( 1.392 0.320 0.813) 1.644 2.835 ( -0.049 -0.657 -0.045) 0.660 2.855 ( 0.019 -0.324 -1.330) 1.369 2.871 ( -0.604 -1.236 -2.129) 2.535 2.921 ( -0.186 2.347 0.154) 2.359 2.934 ( -0.583 1.764 -1.138) 2.179 2.964 ( -0.237 1.281 -0.658) 1.460 2.977 ( -0.972 -0.020 -1.643) 1.909 3.161 ( 1.039 1.110 0.072) 1.523 3.167 ( 0.804 1.044 -0.388) 1.373 3.187 ( -0.880 1.023 -0.109) 1.354 3.188 ( -0.820 1.094 -0.239) 1.388 3.605 ( 2.482 -0.082 0.138) 2.487 3.611 ( 2.583 -0.242 -0.409) 2.627 3.669 ( -2.929 -0.012 0.215) 2.937 3.675 ( -2.774 -0.165 -0.330) 2.799 4.180 ( 3.010 0.109 0.369) 3.034 4.190 ( 3.302 -0.125 -0.519) 3.345 4.249 ( -2.665 0.059 0.319) 2.685 4.261 ( -2.586 -0.227 -0.714) 2.693 4.712 ( 0.714 0.032 0.017) 0.715 4.715 ( 0.746 -0.035 -0.247) 0.786 4.727 ( -0.452 -0.014 0.073) 0.458 4.729 ( -0.392 -0.075 -0.172) 0.434 5.960 ( 0.287 0.348 0.339) 0.564 5.965 ( -0.049 0.186 0.121) 0.227 5.982 ( 0.630 -0.230 -0.405) 0.784 5.989 ( -0.044 -0.365 -0.849) 0.925 6.484 ( 0.837 0.142 0.099) 0.855 6.489 ( 0.893 0.063 -0.342) 0.958 6.510 ( -0.817 0.066 0.240) 0.855 6.516 ( -0.811 -0.057 -0.365) 0.891 6.720 ( 0.796 0.363 0.127) 0.884 6.724 ( 0.928 0.157 0.003) 0.941 6.745 ( 0.343 -0.427 0.563) 0.786 6.774 ( -1.561 -0.840 -1.938) 2.626 7.200 ( 4.421 -0.079 0.348) 4.435 7.204 ( 4.505 -0.181 -0.089) 4.509 7.303 ( -4.039 -0.159 0.486) 4.071 7.308 ( -4.126 -0.330 0.010) 4.139 ======================= Grid point 36 (17/18) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 3.135 1.101) 3.323 0.576 ( 0.000 3.968 -0.637) 4.019 0.697 ( 0.000 -3.281 4.038) 5.203 0.767 ( 0.000 -7.525 -1.213) 7.622 0.889 ( 0.000 3.344 3.116) 4.571 0.929 ( 0.000 -0.567 2.185) 2.257 0.987 ( 0.000 0.821 2.334) 2.474 1.014 ( 0.000 0.381 2.613) 2.641 1.028 ( 0.000 3.123 -1.277) 3.374 1.078 ( 0.000 -0.713 -1.448) 1.614 1.082 ( 0.000 4.850 4.847) 6.857 1.105 ( 0.000 1.058 2.317) 2.547 1.142 ( 0.000 -1.055 2.046) 2.302 1.175 ( 0.000 1.269 -0.286) 1.301 1.179 ( 0.000 -0.150 -2.200) 2.205 1.181 ( 0.000 -2.009 -0.741) 2.141 1.202 ( 0.000 0.723 0.037) 0.724 1.225 ( 0.000 -0.651 -2.130) 2.228 1.257 ( 0.000 -0.070 -1.374) 1.376 1.267 ( 0.000 -0.772 2.834) 2.937 1.270 ( 0.000 -0.573 2.063) 2.141 1.299 ( 0.000 -4.039 -2.889) 4.966 1.342 ( 0.000 -0.675 -2.834) 2.914 1.342 ( 0.000 0.550 0.008) 0.550 1.413 ( 0.000 1.473 0.673) 1.620 1.435 ( 0.000 -0.069 0.579) 0.583 1.450 ( 0.000 0.050 -0.187) 0.194 1.450 ( 0.000 1.755 0.426) 1.806 1.463 ( 0.000 -0.920 2.530) 2.692 1.466 ( 0.000 -0.001 -0.221) 0.221 1.486 ( 0.000 0.843 -2.203) 2.359 1.514 ( 0.000 -1.480 -2.835) 3.198 1.532 ( 0.000 0.365 0.902) 0.973 1.538 ( 0.000 -0.331 0.330) 0.467 1.604 ( 0.000 1.900 2.437) 3.090 1.630 ( 0.000 0.330 0.516) 0.612 1.664 ( 0.000 0.002 1.472) 1.472 1.667 ( 0.000 0.308 -0.276) 0.414 1.700 ( 0.000 1.266 -2.357) 2.676 1.702 ( 0.000 -0.158 1.188) 1.198 1.719 ( 0.000 -1.860 2.391) 3.029 1.724 ( 0.000 1.079 1.060) 1.512 1.738 ( 0.000 -0.038 -2.762) 2.762 1.746 ( 0.000 0.116 -1.496) 1.500 1.781 ( 0.000 0.919 2.173) 2.359 1.790 ( 0.000 0.007 2.045) 2.045 1.832 ( 0.000 1.132 -0.698) 1.330 1.848 ( 0.000 -0.193 -2.230) 2.238 1.862 ( 0.000 -0.301 2.496) 2.514 1.870 ( 0.000 -0.109 -0.071) 0.131 1.914 ( 0.000 -0.285 -1.827) 1.849 1.917 ( 0.000 -0.715 0.922) 1.167 1.926 ( 0.000 -1.523 -0.094) 1.526 1.936 ( 0.000 -2.284 -0.887) 2.451 1.999 ( 0.000 0.895 -1.867) 2.071 2.005 ( 0.000 -0.257 -0.960) 0.994 2.050 ( 0.000 1.030 -0.328) 1.081 2.073 ( 0.000 -0.982 -2.302) 2.503 2.111 ( 0.000 0.308 -3.043) 3.059 2.111 ( 0.000 0.230 -2.587) 2.598 2.218 ( 0.000 0.003 1.359) 1.359 2.222 ( 0.000 0.259 0.601) 0.654 2.313 ( 0.000 2.036 2.842) 3.496 2.330 ( 0.000 -0.637 3.015) 3.082 2.339 ( 0.000 2.286 1.343) 2.652 2.363 ( 0.000 -0.352 1.084) 1.140 2.401 ( 0.000 0.909 -0.714) 1.155 2.417 ( 0.000 -0.385 -1.180) 1.242 2.449 ( 0.000 0.068 0.404) 0.410 2.496 ( 0.000 -3.668 -2.285) 4.321 2.553 ( 0.000 1.077 0.242) 1.104 2.560 ( 0.000 0.223 -0.593) 0.634 2.659 ( 0.000 0.335 1.021) 1.074 2.662 ( 0.000 0.097 0.687) 0.694 2.678 ( 0.000 -1.154 1.104) 1.597 2.680 ( 0.000 -1.193 0.726) 1.396 2.704 ( 0.000 2.082 1.078) 2.345 2.725 ( 0.000 -0.420 -0.294) 0.513 2.750 ( 0.000 -2.181 1.194) 2.487 2.760 ( 0.000 -3.201 0.321) 3.217 2.806 ( 0.000 0.411 0.829) 0.925 2.815 ( 0.000 -0.661 0.236) 0.702 2.857 ( 0.000 0.139 -3.415) 3.418 2.859 ( 0.000 -0.102 -3.195) 3.197 2.951 ( 0.000 0.558 -0.652) 0.858 2.954 ( 0.000 0.295 -0.994) 1.037 3.002 ( 0.000 0.624 -0.380) 0.731 3.003 ( 0.000 0.731 -0.404) 0.835 3.168 ( 0.000 0.770 -0.025) 0.770 3.171 ( 0.000 0.453 -0.181) 0.488 3.218 ( 0.000 0.718 -0.617) 0.947 3.218 ( 0.000 0.635 -0.665) 0.920 3.572 ( 0.000 -0.045 -0.142) 0.149 3.574 ( 0.000 -0.245 -0.288) 0.378 3.707 ( 0.000 0.007 0.034) 0.034 3.708 ( 0.000 -0.088 -0.040) 0.097 4.144 ( 0.000 0.071 0.116) 0.136 4.145 ( 0.000 -0.041 -0.003) 0.041 4.282 ( 0.000 0.125 -0.208) 0.243 4.286 ( 0.000 -0.272 -0.522) 0.589 4.703 ( 0.000 0.041 -0.098) 0.107 4.704 ( 0.000 -0.036 -0.170) 0.174 4.731 ( 0.000 -0.027 0.006) 0.028 4.731 ( 0.000 -0.045 -0.017) 0.048 5.964 ( 0.000 0.228 0.195) 0.300 5.965 ( 0.000 0.322 0.131) 0.348 5.971 ( 0.000 0.050 0.239) 0.244 5.979 ( 0.000 -0.581 -0.465) 0.744 6.475 ( 0.000 0.044 -0.069) 0.081 6.476 ( 0.000 -0.048 -0.129) 0.137 6.521 ( 0.000 0.047 0.317) 0.321 6.522 ( 0.000 -0.026 0.246) 0.247 6.715 ( 0.000 0.738 0.732) 1.040 6.729 ( 0.000 -0.287 0.830) 0.878 6.736 ( 0.000 0.955 -0.538) 1.096 6.766 ( 0.000 -1.737 -1.862) 2.546 7.144 ( 0.000 0.003 0.176) 0.176 7.144 ( 0.000 -0.079 0.094) 0.122 7.349 ( 0.000 -0.060 0.529) 0.532 7.351 ( 0.000 -0.307 0.360) 0.473 ======================= Grid point 37 (18/18) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 3.685 6.114 1.240) 7.245 0.648 ( 4.906 5.248 0.940) 7.245 0.729 ( 1.557 -2.516 3.348) 4.468 0.783 ( 0.396 -6.667 -0.739) 6.719 0.808 ( -3.810 3.153 2.180) 5.404 0.831 ( 0.242 -1.898 -0.350) 1.946 0.923 ( -6.816 -2.179 0.157) 7.158 0.939 ( -5.649 -2.737 -0.077) 6.277 1.046 ( 0.054 3.633 2.058) 4.176 1.072 ( -0.867 2.010 0.786) 2.326 1.085 ( 0.054 1.787 0.900) 2.002 1.113 ( -2.433 0.624 -2.212) 3.347 1.148 ( 2.412 -1.080 0.810) 2.764 1.171 ( 2.406 -0.896 0.170) 2.573 1.186 ( 0.849 0.471 1.311) 1.631 1.202 ( 0.218 -1.139 2.313) 2.587 1.219 ( 0.987 1.238 -1.687) 2.314 1.239 ( 1.450 -0.716 -0.580) 1.718 1.263 ( -0.561 -0.822 -0.020) 0.996 1.275 ( -0.662 -1.513 0.046) 1.653 1.305 ( 2.912 0.217 -0.063) 2.920 1.310 ( 1.312 -0.991 -1.391) 2.154 1.337 ( 0.149 0.709 -0.119) 0.734 1.353 ( -0.658 -0.235 -0.873) 1.118 1.426 ( 0.821 1.702 -0.245) 1.905 1.432 ( 0.439 1.193 -1.055) 1.652 1.465 ( 1.330 -0.253 0.392) 1.410 1.466 ( 2.593 -0.161 1.582) 3.042 1.485 ( -0.461 0.412 0.240) 0.663 1.500 ( 0.055 -0.620 1.050) 1.221 1.513 ( 1.285 1.478 0.069) 1.960 1.532 ( 1.825 -0.369 1.069) 2.147 1.552 ( -0.043 0.604 1.785) 1.885 1.554 ( 1.551 0.859 2.036) 2.700 1.581 ( -2.559 -0.950 0.470) 2.770 1.590 ( -2.262 -0.800 -1.062) 2.624 1.617 ( -1.523 0.968 0.395) 1.847 1.637 ( -2.572 1.559 0.442) 3.040 1.649 ( -1.242 -1.755 1.076) 2.405 1.671 ( -2.563 -1.833 0.486) 3.188 1.716 ( 1.263 0.258 -1.215) 1.771 1.720 ( 0.768 -0.282 -1.470) 1.682 1.731 ( 0.066 0.483 -0.787) 0.926 1.731 ( -0.261 0.181 -1.240) 1.280 1.820 ( 1.205 2.730 3.034) 4.256 1.835 ( -0.305 0.811 1.227) 1.502 1.844 ( 1.025 0.006 0.453) 1.121 1.860 ( 1.673 2.716 1.759) 3.643 1.870 ( 0.723 -2.190 1.720) 2.877 1.903 ( 0.367 0.590 0.700) 0.986 1.913 ( 1.316 -1.427 -0.575) 2.024 1.924 ( 0.731 -0.587 1.122) 1.462 1.927 ( -1.213 -0.245 -0.337) 1.283 1.934 ( -2.843 -0.127 -2.128) 3.553 1.955 ( -0.075 -1.844 -1.695) 2.506 1.965 ( -2.090 -1.713 -0.420) 2.734 2.067 ( 1.369 1.053 -1.453) 2.257 2.088 ( 1.477 -0.732 -2.117) 2.683 2.099 ( -0.597 1.321 -2.660) 3.029 2.116 ( -0.313 -0.091 -2.681) 2.701 2.201 ( -0.211 0.994 0.463) 1.116 2.208 ( 0.348 -0.120 0.133) 0.391 2.251 ( -3.766 1.658 0.250) 4.123 2.265 ( -4.021 0.266 -0.736) 4.096 2.389 ( 2.036 0.562 1.358) 2.511 2.405 ( 0.463 1.263 -0.063) 1.347 2.410 ( 1.967 -1.427 1.872) 3.067 2.428 ( 0.367 -0.785 -0.066) 0.869 2.502 ( 3.231 -0.149 0.378) 3.257 2.522 ( 2.093 -1.829 -1.214) 3.033 2.549 ( -0.562 0.747 -0.040) 0.936 2.556 ( -0.538 0.029 -0.638) 0.835 2.650 ( -0.183 0.310 1.147) 1.202 2.656 ( -0.005 -0.010 0.663) 0.663 2.678 ( -1.163 -0.098 1.095) 1.600 2.683 ( 0.225 -0.890 0.803) 1.220 2.695 ( -0.497 1.024 0.305) 1.178 2.701 ( -1.664 -1.463 0.258) 2.231 2.721 ( -0.716 -1.806 1.113) 2.239 2.740 ( -1.675 -2.724 -0.359) 3.218 2.826 ( 1.390 0.638 0.331) 1.565 2.833 ( 1.291 -0.084 -0.377) 1.347 2.851 ( -0.486 0.010 -1.136) 1.235 2.856 ( -0.282 -0.455 -1.730) 1.810 2.950 ( 0.272 0.821 -0.576) 1.039 2.954 ( 0.296 0.421 -0.943) 1.074 2.979 ( -1.592 0.419 -0.563) 1.740 2.981 ( -1.498 0.259 -0.761) 1.701 3.181 ( 1.008 0.760 0.101) 1.266 3.183 ( 0.959 0.509 -0.069) 1.088 3.205 ( -0.994 0.682 -0.278) 1.237 3.206 ( -0.939 0.575 -0.357) 1.158 3.604 ( 2.593 0.027 -0.098) 2.595 3.606 ( 2.634 -0.229 -0.306) 2.662 3.669 ( -2.921 0.068 0.031) 2.922 3.671 ( -2.861 -0.180 -0.178) 2.872 4.183 ( 3.069 0.191 0.091) 3.076 4.187 ( 3.185 -0.200 -0.250) 3.201 4.251 ( -2.609 0.188 -0.085) 2.617 4.256 ( -2.574 -0.289 -0.481) 2.635 4.713 ( 0.716 0.058 -0.054) 0.720 4.714 ( 0.731 -0.060 -0.158) 0.750 4.727 ( -0.420 0.026 0.001) 0.421 4.728 ( -0.394 -0.080 -0.094) 0.413 5.968 ( 0.232 0.514 0.032) 0.565 5.969 ( 0.167 0.326 0.050) 0.370 5.976 ( 0.360 -0.311 -0.197) 0.515 5.980 ( 0.010 -0.565 -0.457) 0.727 6.487 ( 0.996 0.169 -0.002) 1.011 6.489 ( 1.051 -0.036 -0.196) 1.069 6.511 ( -0.898 0.127 0.134) 0.917 6.514 ( -0.857 -0.130 -0.112) 0.874 6.726 ( 0.759 0.344 0.305) 0.887 6.733 ( 0.348 0.306 -0.167) 0.493 6.736 ( 0.112 0.069 0.082) 0.155 6.755 ( -0.903 -1.169 -1.263) 1.944 7.199 ( 4.401 0.006 0.253) 4.408 7.201 ( 4.429 -0.158 0.088) 4.433 7.301 ( -4.014 -0.049 0.433) 4.037 7.302 ( -4.021 -0.238 0.279) 4.037 =================== 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 3/9000 10.0 24.552 32.765 17.797 0.000 0.000 0.000 3/9000 20.0 5.132 6.082 3.232 0.000 0.000 0.000 3/9000 30.0 2.602 2.977 1.642 0.000 0.000 0.000 3/9000 40.0 1.751 1.964 1.115 0.000 0.000 0.000 3/9000 50.0 1.333 1.474 0.853 0.000 0.000 0.000 3/9000 60.0 1.084 1.186 0.695 0.000 0.000 0.000 3/9000 70.0 0.917 0.995 0.588 0.000 0.000 0.000 3/9000 80.0 0.797 0.858 0.510 0.000 0.000 0.000 3/9000 90.0 0.706 0.756 0.451 0.000 0.000 0.000 3/9000 100.0 0.635 0.676 0.405 0.000 0.000 0.000 3/9000 110.0 0.577 0.611 0.367 0.000 0.000 0.000 3/9000 120.0 0.530 0.558 0.336 0.000 0.000 0.000 3/9000 130.0 0.489 0.514 0.310 0.000 0.000 0.000 3/9000 140.0 0.455 0.477 0.288 0.000 0.000 0.000 3/9000 150.0 0.426 0.444 0.268 0.000 0.000 0.000 3/9000 160.0 0.400 0.416 0.252 0.000 0.000 0.000 3/9000 170.0 0.377 0.391 0.237 0.000 0.000 0.000 3/9000 180.0 0.357 0.369 0.224 0.000 0.000 0.000 3/9000 190.0 0.339 0.349 0.212 0.000 0.000 0.000 3/9000 200.0 0.322 0.332 0.201 0.000 0.000 0.000 3/9000 210.0 0.307 0.316 0.192 0.000 0.000 0.000 3/9000 220.0 0.294 0.301 0.183 0.000 0.000 0.000 3/9000 230.0 0.282 0.288 0.175 0.000 0.000 0.000 3/9000 240.0 0.270 0.276 0.168 0.000 0.000 0.000 3/9000 250.0 0.260 0.265 0.161 0.000 0.000 0.000 3/9000 260.0 0.250 0.255 0.155 0.000 0.000 0.000 3/9000 270.0 0.241 0.245 0.149 0.000 0.000 0.000 3/9000 280.0 0.233 0.237 0.144 0.000 0.000 0.000 3/9000 290.0 0.225 0.229 0.139 0.000 0.000 0.000 3/9000 300.0 0.218 0.221 0.135 0.000 0.000 0.000 3/9000 310.0 0.211 0.214 0.130 0.000 0.000 0.000 3/9000 320.0 0.205 0.207 0.126 0.000 0.000 0.000 3/9000 330.0 0.199 0.201 0.122 0.000 0.000 0.000 3/9000 340.0 0.193 0.195 0.119 0.000 0.000 0.000 3/9000 350.0 0.188 0.189 0.115 0.000 0.000 0.000 3/9000 360.0 0.183 0.184 0.112 0.000 0.000 0.000 3/9000 370.0 0.178 0.179 0.109 0.000 0.000 0.000 3/9000 380.0 0.174 0.174 0.106 0.000 0.000 0.000 3/9000 390.0 0.169 0.170 0.104 0.000 0.000 0.000 3/9000 400.0 0.165 0.166 0.101 0.000 0.000 0.000 3/9000 410.0 0.162 0.162 0.099 0.000 0.000 0.000 3/9000 420.0 0.158 0.158 0.096 0.000 0.000 0.000 3/9000 430.0 0.154 0.154 0.094 0.000 0.000 0.000 3/9000 440.0 0.151 0.151 0.092 0.000 0.000 0.000 3/9000 450.0 0.148 0.147 0.090 0.000 0.000 0.000 3/9000 460.0 0.145 0.144 0.088 0.000 0.000 0.000 3/9000 470.0 0.142 0.141 0.086 0.000 0.000 0.000 3/9000 480.0 0.139 0.138 0.084 0.000 0.000 0.000 3/9000 490.0 0.136 0.135 0.083 0.000 0.000 0.000 3/9000 500.0 0.133 0.133 0.081 0.000 0.000 0.000 3/9000 510.0 0.131 0.130 0.079 0.000 0.000 0.000 3/9000 520.0 0.129 0.128 0.078 0.000 0.000 0.000 3/9000 530.0 0.126 0.125 0.076 0.000 0.000 0.000 3/9000 540.0 0.124 0.123 0.075 0.000 0.000 0.000 3/9000 550.0 0.122 0.121 0.074 0.000 0.000 0.000 3/9000 560.0 0.120 0.118 0.072 0.000 0.000 0.000 3/9000 570.0 0.118 0.116 0.071 0.000 0.000 0.000 3/9000 580.0 0.116 0.114 0.070 0.000 0.000 0.000 3/9000 590.0 0.114 0.112 0.069 0.000 0.000 0.000 3/9000 600.0 0.112 0.111 0.068 0.000 0.000 0.000 3/9000 610.0 0.110 0.109 0.066 0.000 0.000 0.000 3/9000 620.0 0.108 0.107 0.065 0.000 0.000 0.000 3/9000 630.0 0.107 0.105 0.064 0.000 0.000 0.000 3/9000 640.0 0.105 0.104 0.063 0.000 0.000 0.000 3/9000 650.0 0.104 0.102 0.062 0.000 0.000 0.000 3/9000 660.0 0.102 0.101 0.061 0.000 0.000 0.000 3/9000 670.0 0.101 0.099 0.061 0.000 0.000 0.000 3/9000 680.0 0.099 0.098 0.060 0.000 0.000 0.000 3/9000 690.0 0.098 0.096 0.059 0.000 0.000 0.000 3/9000 700.0 0.097 0.095 0.058 0.000 0.000 0.000 3/9000 710.0 0.095 0.094 0.057 0.000 0.000 0.000 3/9000 720.0 0.094 0.092 0.056 0.000 0.000 0.000 3/9000 730.0 0.093 0.091 0.056 0.000 0.000 0.000 3/9000 740.0 0.091 0.090 0.055 0.000 0.000 0.000 3/9000 750.0 0.090 0.089 0.054 0.000 0.000 0.000 3/9000 760.0 0.089 0.087 0.053 0.000 0.000 0.000 3/9000 770.0 0.088 0.086 0.053 0.000 0.000 0.000 3/9000 780.0 0.087 0.085 0.052 0.000 0.000 0.000 3/9000 790.0 0.086 0.084 0.051 0.000 0.000 0.000 3/9000 800.0 0.085 0.083 0.051 0.000 0.000 0.000 3/9000 810.0 0.084 0.082 0.050 0.000 0.000 0.000 3/9000 820.0 0.083 0.081 0.050 0.000 0.000 0.000 3/9000 830.0 0.082 0.080 0.049 0.000 0.000 0.000 3/9000 840.0 0.081 0.079 0.048 0.000 0.000 0.000 3/9000 850.0 0.080 0.078 0.048 0.000 0.000 0.000 3/9000 860.0 0.079 0.077 0.047 0.000 0.000 0.000 3/9000 870.0 0.078 0.076 0.047 0.000 0.000 0.000 3/9000 880.0 0.077 0.076 0.046 0.000 0.000 0.000 3/9000 890.0 0.077 0.075 0.046 0.000 0.000 0.000 3/9000 900.0 0.076 0.074 0.045 0.000 0.000 0.000 3/9000 910.0 0.075 0.073 0.045 0.000 0.000 0.000 3/9000 920.0 0.074 0.072 0.044 0.000 0.000 0.000 3/9000 930.0 0.073 0.071 0.044 0.000 0.000 0.000 3/9000 940.0 0.073 0.071 0.043 0.000 0.000 0.000 3/9000 950.0 0.072 0.070 0.043 0.000 0.000 0.000 3/9000 960.0 0.071 0.069 0.042 0.000 0.000 0.000 3/9000 970.0 0.070 0.069 0.042 0.000 0.000 0.000 3/9000 980.0 0.070 0.068 0.041 0.000 0.000 0.000 3/9000 990.0 0.069 0.067 0.041 0.000 0.000 0.000 3/9000 1000.0 0.068 0.066 0.041 0.000 0.000 0.000 3/9000 Thermal conductivity related properties were written into "kappa-m355.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:04:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|