----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:01:04]------------------------- 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: P-62m (189) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.863364809412928 0.000000000000000 0.000000000000000 b -4.431682404706464 7.675899087960615 0.000000000000000 c 0.000000000000000 0.000000000000000 8.593186709999999 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.32256940737374 10.811 2 B 0.33333333333333 0.66666666666667 0.67743059262626 10.811 3 B 0.33333333333333 0.66666666666667 0.32256940737374 10.811 4 B 0.66666666666667 0.33333333333333 0.67743059262626 10.811 *5 B 0.33333333333333 0.66666666666667 0.00000000000000 10.811 6 B 0.66666666666667 0.33333333333333 0.00000000000000 10.811 *7 B 0.00000000000000 0.00000000000000 0.21143786569056 10.811 8 B 0.00000000000000 0.00000000000000 0.78856213430944 10.811 *9 O 0.17809580208427 0.51201005071811 0.31666810003986 15.999 10 O 0.33391424863384 0.82190419791573 0.31666810003986 15.999 11 O 0.51201005071811 0.17809580208427 0.68333189996014 15.999 12 O 0.82190419791573 0.33391424863384 0.68333189996014 15.999 13 O 0.48798994928189 0.66608575136616 0.31666810003986 15.999 14 O 0.66608575136616 0.48798994928189 0.31666810003986 15.999 15 O 0.48798994928189 0.66608575136616 0.68333189996014 15.999 16 O 0.33391424863384 0.82190419791573 0.68333189996014 15.999 17 O 0.17809580208427 0.51201005071811 0.68333189996014 15.999 *18 O 0.74166245125207 0.00000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.74166245125207 0.50000000000000 15.999 20 O 0.25833754874793 0.25833754874793 0.50000000000000 15.999 *21 O 0.84353620637076 0.84353620637076 0.78622565708517 15.999 22 O 0.15646379362924 0.00000000000000 0.21377434291483 15.999 23 O 0.00000000000000 0.15646379362924 0.21377434291483 15.999 24 O 0.00000000000000 0.15646379362924 0.78622565708517 15.999 25 O 0.15646379362924 0.00000000000000 0.78622565708517 15.999 26 O 0.84353620637076 0.84353620637076 0.21377434291483 15.999 *27 O 0.81808725028684 0.49627013300743 0.00000000000000 15.999 28 O 0.50372986699257 0.32181711727941 0.00000000000000 15.999 29 O 0.67818288272059 0.18191274971316 0.00000000000000 15.999 30 O 0.18191274971316 0.67818288272059 0.00000000000000 15.999 31 O 0.32181711727941 0.50372986699257 0.00000000000000 15.999 32 O 0.49627013300743 0.81808725028684 0.00000000000000 15.999 33 O 0.66608575136616 0.48798994928189 0.68333189996014 15.999 34 O 0.51201005071811 0.17809580208427 0.31666810003986 15.999 35 O 0.82190419791573 0.33391424863384 0.31666810003986 15.999 *36 Na 0.00000000000000 0.33360558129845 0.00000000000000 22.990 37 Na 0.33360558129845 0.00000000000000 0.00000000000000 22.990 38 Na 0.66639441870155 0.66639441870155 0.00000000000000 22.990 *39 La 0.00000000000000 0.65146564725982 0.23393438332822 138.905 40 La 0.34853435274018 0.34853435274018 0.76606561667177 138.905 41 La 0.65146564725982 0.00000000000000 0.76606561667177 138.905 42 La 0.65146564725982 0.00000000000000 0.23393438332822 138.905 43 La 0.34853435274018 0.34853435274018 0.23393438332822 138.905 44 La 0.00000000000000 0.65146564725982 0.76606561667177 138.905 *45 La 0.00000000000000 0.28231254993665 0.50000000000000 138.905 46 La 0.28231254993665 0.00000000000000 0.50000000000000 138.905 47 La 0.71768745006335 0.71768745006335 0.50000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.863364809412928 0.000000000000000 0.000000000000000 b -4.431682404706464 7.675899087960615 0.000000000000000 c 0.000000000000000 0.000000000000000 8.593186709999999 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.32256940737374 10.811 > 1 2 B 0.33333333333333 0.66666666666667 0.67743059262626 10.811 > 2 3 B 0.33333333333333 0.66666666666667 0.32256940737374 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.67743059262626 10.811 > 4 *5 B 0.33333333333333 0.66666666666667 0.00000000000000 10.811 > 5 6 B 0.66666666666667 0.33333333333333 0.00000000000000 10.811 > 6 *7 B 0.00000000000000 0.00000000000000 0.21143786569056 10.811 > 7 8 B 0.00000000000000 0.00000000000000 0.78856213430944 10.811 > 8 *9 O 0.17809580208427 0.51201005071811 0.31666810003986 15.999 > 9 10 O 0.33391424863384 0.82190419791573 0.31666810003986 15.999 > 10 11 O 0.51201005071811 0.17809580208427 0.68333189996014 15.999 > 11 12 O 0.82190419791573 0.33391424863384 0.68333189996014 15.999 > 12 13 O 0.48798994928189 0.66608575136616 0.31666810003986 15.999 > 13 14 O 0.66608575136616 0.48798994928189 0.31666810003986 15.999 > 14 15 O 0.48798994928189 0.66608575136616 0.68333189996014 15.999 > 15 16 O 0.33391424863384 0.82190419791573 0.68333189996014 15.999 > 16 17 O 0.17809580208427 0.51201005071811 0.68333189996014 15.999 > 17 *18 O 0.74166245125207 0.00000000000000 0.50000000000000 15.999 > 18 19 O 0.00000000000000 0.74166245125207 0.50000000000000 15.999 > 19 20 O 0.25833754874793 0.25833754874793 0.50000000000000 15.999 > 20 *21 O 0.84353620637076 0.84353620637076 0.78622565708517 15.999 > 21 22 O 0.15646379362924 0.00000000000000 0.21377434291483 15.999 > 22 23 O 0.00000000000000 0.15646379362924 0.21377434291483 15.999 > 23 24 O 0.00000000000000 0.15646379362924 0.78622565708517 15.999 > 24 25 O 0.15646379362924 0.00000000000000 0.78622565708517 15.999 > 25 26 O 0.84353620637076 0.84353620637076 0.21377434291483 15.999 > 26 *27 O 0.81808725028684 0.49627013300743 0.00000000000000 15.999 > 27 28 O 0.50372986699257 0.32181711727941 0.00000000000000 15.999 > 28 29 O 0.67818288272059 0.18191274971316 0.00000000000000 15.999 > 29 30 O 0.18191274971316 0.67818288272059 0.00000000000000 15.999 > 30 31 O 0.32181711727941 0.50372986699257 0.00000000000000 15.999 > 31 32 O 0.49627013300743 0.81808725028684 0.00000000000000 15.999 > 32 33 O 0.66608575136616 0.48798994928189 0.68333189996014 15.999 > 33 34 O 0.51201005071811 0.17809580208427 0.31666810003986 15.999 > 34 35 O 0.82190419791573 0.33391424863384 0.31666810003986 15.999 > 35 *36 Na 0.00000000000000 0.33360558129845 0.00000000000000 22.990 > 36 37 Na 0.33360558129845 0.00000000000000 0.00000000000000 22.990 > 37 38 Na 0.66639441870155 0.66639441870155 0.00000000000000 22.990 > 38 *39 La 0.00000000000000 0.65146564725982 0.23393438332822 138.905 > 39 40 La 0.34853435274018 0.34853435274018 0.76606561667177 138.905 > 40 41 La 0.65146564725982 0.00000000000000 0.76606561667177 138.905 > 41 42 La 0.65146564725982 0.00000000000000 0.23393438332822 138.905 > 42 43 La 0.34853435274018 0.34853435274018 0.23393438332822 138.905 > 43 44 La 0.00000000000000 0.65146564725982 0.76606561667177 138.905 > 44 *45 La 0.00000000000000 0.28231254993665 0.50000000000000 138.905 > 45 46 La 0.28231254993665 0.00000000000000 0.50000000000000 138.905 > 46 47 La 0.71768745006335 0.71768745006335 0.50000000000000 138.905 > 47 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.863364809412928 0.000000000000000 0.000000000000000 b -4.431682404706464 7.675899087960615 0.000000000000000 c 0.000000000000000 0.000000000000000 17.186373419999999 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.16128470368687 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.66128470368687 10.811 > 1 3 B 0.33333333333333 0.66666666666667 0.33871529631313 10.811 > 2 4 B 0.33333333333333 0.66666666666667 0.83871529631313 10.811 > 2 5 B 0.33333333333333 0.66666666666667 0.16128470368687 10.811 > 3 6 B 0.33333333333333 0.66666666666667 0.66128470368687 10.811 > 3 7 B 0.66666666666667 0.33333333333333 0.33871529631313 10.811 > 4 8 B 0.66666666666667 0.33333333333333 0.83871529631313 10.811 > 4 *9 B 0.33333333333333 0.66666666666667 0.00000000000000 10.811 > 5 10 B 0.33333333333333 0.66666666666667 0.50000000000000 10.811 > 5 11 B 0.66666666666667 0.33333333333333 0.00000000000000 10.811 > 6 12 B 0.66666666666667 0.33333333333333 0.50000000000000 10.811 > 6 *13 B 0.00000000000000 0.00000000000000 0.10571893284528 10.811 > 7 14 B 0.00000000000000 0.00000000000000 0.60571893284528 10.811 > 7 15 B 0.00000000000000 0.00000000000000 0.39428106715472 10.811 > 8 16 B 0.00000000000000 0.00000000000000 0.89428106715472 10.811 > 8 *17 O 0.17809580208427 0.51201005071811 0.15833405001993 15.999 > 9 18 O 0.17809580208427 0.51201005071811 0.65833405001993 15.999 > 9 19 O 0.33391424863384 0.82190419791573 0.15833405001993 15.999 > 10 20 O 0.33391424863384 0.82190419791573 0.65833405001993 15.999 > 10 21 O 0.51201005071811 0.17809580208427 0.34166594998007 15.999 > 11 22 O 0.51201005071811 0.17809580208427 0.84166594998007 15.999 > 11 23 O 0.82190419791573 0.33391424863384 0.34166594998007 15.999 > 12 24 O 0.82190419791573 0.33391424863384 0.84166594998007 15.999 > 12 25 O 0.48798994928189 0.66608575136616 0.15833405001993 15.999 > 13 26 O 0.48798994928189 0.66608575136616 0.65833405001993 15.999 > 13 27 O 0.66608575136616 0.48798994928189 0.15833405001993 15.999 > 14 28 O 0.66608575136616 0.48798994928189 0.65833405001993 15.999 > 14 29 O 0.48798994928189 0.66608575136616 0.34166594998007 15.999 > 15 30 O 0.48798994928189 0.66608575136616 0.84166594998007 15.999 > 15 31 O 0.33391424863384 0.82190419791573 0.34166594998007 15.999 > 16 32 O 0.33391424863384 0.82190419791573 0.84166594998007 15.999 > 16 33 O 0.17809580208427 0.51201005071811 0.34166594998007 15.999 > 17 34 O 0.17809580208427 0.51201005071811 0.84166594998007 15.999 > 17 *35 O 0.74166245125207 0.00000000000000 0.25000000000000 15.999 > 18 36 O 0.74166245125207 0.00000000000000 0.75000000000000 15.999 > 18 37 O 0.00000000000000 0.74166245125207 0.25000000000000 15.999 > 19 38 O 0.00000000000000 0.74166245125207 0.75000000000000 15.999 > 19 39 O 0.25833754874793 0.25833754874793 0.25000000000000 15.999 > 20 40 O 0.25833754874793 0.25833754874793 0.75000000000000 15.999 > 20 *41 O 0.84353620637076 0.84353620637076 0.39311282854259 15.999 > 21 42 O 0.84353620637076 0.84353620637076 0.89311282854259 15.999 > 21 43 O 0.15646379362924 0.00000000000000 0.10688717145741 15.999 > 22 44 O 0.15646379362924 0.00000000000000 0.60688717145741 15.999 > 22 45 O 0.00000000000000 0.15646379362924 0.10688717145741 15.999 > 23 46 O 0.00000000000000 0.15646379362924 0.60688717145741 15.999 > 23 47 O 0.00000000000000 0.15646379362924 0.39311282854259 15.999 > 24 48 O 0.00000000000000 0.15646379362924 0.89311282854259 15.999 > 24 49 O 0.15646379362924 0.00000000000000 0.39311282854259 15.999 > 25 50 O 0.15646379362924 0.00000000000000 0.89311282854259 15.999 > 25 51 O 0.84353620637076 0.84353620637076 0.10688717145741 15.999 > 26 52 O 0.84353620637076 0.84353620637076 0.60688717145741 15.999 > 26 *53 O 0.81808725028684 0.49627013300743 0.00000000000000 15.999 > 27 54 O 0.81808725028684 0.49627013300743 0.50000000000000 15.999 > 27 55 O 0.50372986699257 0.32181711727941 0.00000000000000 15.999 > 28 56 O 0.50372986699257 0.32181711727941 0.50000000000000 15.999 > 28 57 O 0.67818288272059 0.18191274971316 0.00000000000000 15.999 > 29 58 O 0.67818288272059 0.18191274971316 0.50000000000000 15.999 > 29 59 O 0.18191274971316 0.67818288272059 0.00000000000000 15.999 > 30 60 O 0.18191274971316 0.67818288272059 0.50000000000000 15.999 > 30 61 O 0.32181711727941 0.50372986699257 0.00000000000000 15.999 > 31 62 O 0.32181711727941 0.50372986699257 0.50000000000000 15.999 > 31 63 O 0.49627013300743 0.81808725028684 0.00000000000000 15.999 > 32 64 O 0.49627013300743 0.81808725028684 0.50000000000000 15.999 > 32 65 O 0.66608575136616 0.48798994928189 0.34166594998007 15.999 > 33 66 O 0.66608575136616 0.48798994928189 0.84166594998007 15.999 > 33 67 O 0.51201005071811 0.17809580208427 0.15833405001993 15.999 > 34 68 O 0.51201005071811 0.17809580208427 0.65833405001993 15.999 > 34 69 O 0.82190419791573 0.33391424863384 0.15833405001993 15.999 > 35 70 O 0.82190419791573 0.33391424863384 0.65833405001993 15.999 > 35 *71 Na 0.00000000000000 0.33360558129845 0.00000000000000 22.990 > 36 72 Na 0.00000000000000 0.33360558129845 0.50000000000000 22.990 > 36 73 Na 0.33360558129845 0.00000000000000 0.00000000000000 22.990 > 37 74 Na 0.33360558129845 0.00000000000000 0.50000000000000 22.990 > 37 75 Na 0.66639441870155 0.66639441870155 0.00000000000000 22.990 > 38 76 Na 0.66639441870155 0.66639441870155 0.50000000000000 22.990 > 38 *77 La 0.00000000000000 0.65146564725982 0.11696719166411 138.905 > 39 78 La 0.00000000000000 0.65146564725982 0.61696719166411 138.905 > 39 79 La 0.34853435274018 0.34853435274018 0.38303280833589 138.905 > 40 80 La 0.34853435274018 0.34853435274018 0.88303280833589 138.905 > 40 81 La 0.65146564725982 0.00000000000000 0.38303280833589 138.905 > 41 82 La 0.65146564725982 0.00000000000000 0.88303280833589 138.905 > 41 83 La 0.65146564725982 0.00000000000000 0.11696719166411 138.905 > 42 84 La 0.65146564725982 0.00000000000000 0.61696719166411 138.905 > 42 85 La 0.34853435274018 0.34853435274018 0.11696719166411 138.905 > 43 86 La 0.34853435274018 0.34853435274018 0.61696719166411 138.905 > 43 87 La 0.00000000000000 0.65146564725982 0.38303280833589 138.905 > 44 88 La 0.00000000000000 0.65146564725982 0.88303280833589 138.905 > 44 *89 La 0.00000000000000 0.28231254993665 0.25000000000000 138.905 > 45 90 La 0.00000000000000 0.28231254993665 0.75000000000000 138.905 > 45 91 La 0.28231254993665 0.00000000000000 0.25000000000000 138.905 > 46 92 La 0.28231254993665 0.00000000000000 0.75000000000000 138.905 > 46 93 La 0.71768745006335 0.71768745006335 0.25000000000000 138.905 > 47 94 La 0.71768745006335 0.71768745006335 0.75000000000000 138.905 > 47 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8540516 -0.0000000 0.0000000 0.0000000 3.8540516 0.0000000 0.0000000 0.0000000 3.4733564 -------------------------- Born effective charges -------------------------- 1 B 2.6240856 0.0124757 0.0000000 -0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 2 B 2.6240856 -0.0124757 0.0000000 0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 3 B 2.6240856 -0.0124757 0.0000000 0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 4 B 2.6240856 0.0124757 0.0000000 -0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 5 B 3.0164106 -0.0767230 0.0000000 0.0767230 3.0164106 0.0000000 -0.0000000 -0.0000000 0.7547813 6 B 3.0164106 0.0767230 0.0000000 -0.0767230 3.0164106 0.0000000 -0.0000000 -0.0000000 0.7547813 7 B 2.4140970 -0.0000000 0.0000000 0.0000000 2.4140970 0.0000000 -0.0000000 -0.0000000 0.2641340 8 B 2.4140970 -0.0000000 0.0000000 0.0000000 2.4140970 0.0000000 -0.0000000 -0.0000000 0.2641340 9 O -2.3626516 -0.1823549 0.0690014 -0.1972829 -2.6479967 0.3912008 0.0654467 0.3109587 -1.3641023 10 O -2.4122724 0.2259315 0.3042892 0.2110035 -2.5983758 -0.2553574 0.2365748 -0.2121579 -1.3641023 11 O -2.4122724 -0.2259315 -0.3042892 -0.2110035 -2.5983758 -0.2553574 -0.2365748 -0.2121579 -1.3641023 12 O -2.7410484 0.0211846 0.3732905 0.0361127 -2.2695999 -0.1358435 0.3020215 -0.0988008 -1.3641023 13 O -2.7410484 -0.0211846 -0.3732905 -0.0361127 -2.2695999 -0.1358435 -0.3020215 -0.0988008 -1.3641023 14 O -2.3626516 0.1823549 0.0690014 0.1972829 -2.6479967 -0.3912008 0.0654467 -0.3109587 -1.3641023 15 O -2.7410484 -0.0211846 0.3732905 -0.0361127 -2.2695999 0.1358435 0.3020215 0.0988008 -1.3641023 16 O -2.4122724 0.2259315 -0.3042892 0.2110035 -2.5983758 0.2553574 -0.2365748 0.2121579 -1.3641023 17 O -2.3626516 -0.1823549 -0.0690014 -0.1972829 -2.6479967 -0.3912008 -0.0654467 -0.3109587 -1.3641023 18 O -2.0537258 0.0000000 0.0000000 0.0000000 -2.8473466 0.0000000 -0.0000000 -0.0000000 -2.8128875 19 O -2.6489414 -0.3436479 0.0000000 -0.3436479 -2.2521310 0.0000000 -0.0000000 -0.0000000 -2.8128875 20 O -2.6489414 0.3436479 0.0000000 0.3436479 -2.2521310 0.0000000 -0.0000000 -0.0000000 -2.8128875 21 O -2.2689742 -0.0583919 -0.0996969 -0.0583919 -2.3363993 -0.1726800 -0.0140831 -0.0243927 -1.3311231 22 O -2.3701118 -0.0000000 -0.1993937 -0.0000000 -2.2352616 0.0000000 -0.0281663 -0.0000000 -1.3311231 23 O -2.2689742 0.0583919 0.0996969 0.0583919 -2.3363993 -0.1726800 0.0140831 -0.0243927 -1.3311231 24 O -2.2689742 0.0583919 -0.0996969 0.0583919 -2.3363993 0.1726800 -0.0140831 0.0243927 -1.3311231 25 O -2.3701118 -0.0000000 0.1993937 -0.0000000 -2.2352616 0.0000000 0.0281663 0.0000000 -1.3311231 26 O -2.2689742 -0.0583919 0.0996969 -0.0583919 -2.3363993 0.1726800 0.0140831 0.0243927 -1.3311231 27 O -1.8192308 -0.7657711 0.0000000 -0.7559118 -2.5629582 0.0000000 -0.0000000 -0.0000000 -2.2366121 28 O -3.0359344 0.0534477 0.0000000 0.0633070 -1.3462546 0.0000000 -0.0000000 -0.0000000 -2.2366121 29 O -1.7181183 0.6975345 0.0000000 0.7073938 -2.6640707 0.0000000 -0.0000000 -0.0000000 -2.2366121 30 O -3.0359344 -0.0534477 0.0000000 -0.0633070 -1.3462546 0.0000000 -0.0000000 -0.0000000 -2.2366121 31 O -1.8192308 0.7657711 0.0000000 0.7559118 -2.5629582 0.0000000 -0.0000000 -0.0000000 -2.2366121 32 O -1.7181183 -0.6975345 0.0000000 -0.7073938 -2.6640707 0.0000000 -0.0000000 -0.0000000 -2.2366121 33 O -2.3626516 0.1823549 -0.0690014 0.1972829 -2.6479967 0.3912008 -0.0654467 0.3109587 -1.3641023 34 O -2.4122724 -0.2259315 0.3042892 -0.2110035 -2.5983758 0.2553574 0.2365748 0.2121579 -1.3641023 35 O -2.7410484 0.0211846 -0.3732905 0.0361127 -2.2695999 0.1358435 -0.3020215 0.0988008 -1.3641023 36 Na 1.0250177 0.0166452 0.0000000 0.0166452 1.0057975 0.0000000 -0.0000000 -0.0000000 1.1348718 37 Na 0.9961873 -0.0000000 0.0000000 0.0000000 1.0346278 0.0000000 -0.0000000 -0.0000000 1.1348718 38 Na 1.0250177 -0.0166452 0.0000000 -0.0166452 1.0057975 0.0000000 -0.0000000 -0.0000000 1.1348718 39 La 4.4200923 0.0784231 -0.2245857 0.0784231 4.3295372 0.3889938 -0.2738811 0.4743760 4.4465079 40 La 4.4200923 -0.0784231 0.2245857 -0.0784231 4.3295372 0.3889938 0.2738811 0.4743760 4.4465079 41 La 4.2842596 -0.0000000 -0.4491714 0.0000000 4.4653699 0.0000000 -0.5477622 -0.0000000 4.4465079 42 La 4.2842596 -0.0000000 0.4491714 0.0000000 4.4653699 0.0000000 0.5477622 0.0000000 4.4465079 43 La 4.4200923 -0.0784231 -0.2245857 -0.0784231 4.3295372 -0.3889938 -0.2738811 -0.4743760 4.4465079 44 La 4.4200923 0.0784231 0.2245857 0.0784231 4.3295372 -0.3889938 0.2738811 -0.4743760 4.4465079 45 La 4.8339205 0.4480494 0.0000000 0.4480494 4.3165575 0.0000000 -0.0000000 -0.0000000 3.8593515 46 La 4.0578761 -0.0000000 0.0000000 -0.0000000 5.0926019 0.0000000 -0.0000000 -0.0000000 3.8593515 47 La 4.8339205 -0.4480494 0.0000000 -0.4480494 4.3165575 0.0000000 -0.0000000 -0.0000000 3.8593515 ---------------------------------------------------------------------------- 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: 282/282 Permutation basis: 20022/20022 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1788 Number of blocks in projector: 922 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 860 Use submatrix version of eigh solver. (1) Block: 500 / 860 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 860 / 860 (1) 342 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 664 Use submatrix version of eigh solver. (1) Block: 500 / 664 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 664 / 664 (1) 160 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1788, 1747), data: False |-- (264, 254), data: True |-- (664, 656), data: False |-- (664, 4), data: (664, 12) @ (12, 4) |-- (164, 160), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (860, 837), data: False |-- (860, 18), data: (860, 41) @ (41, 18) |-- (360, 342), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 94 / 94 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 2.680 Solver_block: 200 / 480 - Time: 2.511 Solver_block: 300 / 480 - Time: 2.732 Solver_block: 400 / 480 - Time: 2.496 Solver_block: 480 / 480 - Time: 2.019 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.524 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 282/282 Permutation basis: 20022/20022 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1788 Number of blocks in projector: 922 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 860 Use submatrix version of eigh solver. (1) Block: 500 / 860 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 860 / 860 (1) 342 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 664 Use submatrix version of eigh solver. (1) Block: 500 / 664 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 664 / 664 (1) 160 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1788, 1747), data: False |-- (264, 254), data: True |-- (664, 656), data: False |-- (664, 4), data: (664, 12) @ (12, 4) |-- (164, 160), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (860, 837), data: False |-- (860, 18), data: (860, 41) @ (41, 18) |-- (360, 342), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:01:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:01:44]------------------------- 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: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.863364809412928 0.000000000000000 0.000000000000000 b -4.431682404706464 7.675899087960615 0.000000000000000 c 0.000000000000000 0.000000000000000 8.593186709999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.32256940737374 10.811 2 B 0.33333333333333 0.66666666666667 0.67743059262626 10.811 3 B 0.33333333333333 0.66666666666667 0.32256940737374 10.811 4 B 0.66666666666667 0.33333333333333 0.67743059262626 10.811 5 B 0.33333333333333 0.66666666666667 0.00000000000000 10.811 6 B 0.66666666666667 0.33333333333333 0.00000000000000 10.811 7 B 0.00000000000000 0.00000000000000 0.21143786569056 10.811 8 B 0.00000000000000 0.00000000000000 0.78856213430944 10.811 9 O 0.17809580208427 0.51201005071811 0.31666810003986 15.999 10 O 0.33391424863384 0.82190419791573 0.31666810003986 15.999 11 O 0.51201005071811 0.17809580208427 0.68333189996014 15.999 12 O 0.82190419791573 0.33391424863384 0.68333189996014 15.999 13 O 0.48798994928189 0.66608575136616 0.31666810003986 15.999 14 O 0.66608575136616 0.48798994928189 0.31666810003986 15.999 15 O 0.48798994928189 0.66608575136616 0.68333189996014 15.999 16 O 0.33391424863384 0.82190419791573 0.68333189996014 15.999 17 O 0.17809580208427 0.51201005071811 0.68333189996014 15.999 18 O 0.74166245125207 0.00000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.74166245125207 0.50000000000000 15.999 20 O 0.25833754874793 0.25833754874793 0.50000000000000 15.999 21 O 0.84353620637076 0.84353620637076 0.78622565708517 15.999 22 O 0.15646379362924 0.00000000000000 0.21377434291483 15.999 23 O 0.00000000000000 0.15646379362924 0.21377434291483 15.999 24 O 0.00000000000000 0.15646379362924 0.78622565708517 15.999 25 O 0.15646379362924 0.00000000000000 0.78622565708517 15.999 26 O 0.84353620637076 0.84353620637076 0.21377434291483 15.999 27 O 0.81808725028684 0.49627013300743 0.00000000000000 15.999 28 O 0.50372986699257 0.32181711727941 0.00000000000000 15.999 29 O 0.67818288272059 0.18191274971316 0.00000000000000 15.999 30 O 0.18191274971316 0.67818288272059 0.00000000000000 15.999 31 O 0.32181711727941 0.50372986699257 0.00000000000000 15.999 32 O 0.49627013300743 0.81808725028684 0.00000000000000 15.999 33 O 0.66608575136616 0.48798994928189 0.68333189996014 15.999 34 O 0.51201005071811 0.17809580208427 0.31666810003986 15.999 35 O 0.82190419791573 0.33391424863384 0.31666810003986 15.999 36 Na 0.00000000000000 0.33360558129845 0.00000000000000 22.990 37 Na 0.33360558129845 0.00000000000000 0.00000000000000 22.990 38 Na 0.66639441870155 0.66639441870155 0.00000000000000 22.990 39 La 0.00000000000000 0.65146564725982 0.23393438332822 138.905 40 La 0.34853435274018 0.34853435274018 0.76606561667177 138.905 41 La 0.65146564725982 0.00000000000000 0.76606561667177 138.905 42 La 0.65146564725982 0.00000000000000 0.23393438332822 138.905 43 La 0.34853435274018 0.34853435274018 0.23393438332822 138.905 44 La 0.00000000000000 0.65146564725982 0.76606561667177 138.905 45 La 0.00000000000000 0.28231254993665 0.50000000000000 138.905 46 La 0.28231254993665 0.00000000000000 0.50000000000000 138.905 47 La 0.71768745006335 0.71768745006335 0.50000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.863364809412928 0.000000000000000 0.000000000000000 b -4.431682404706464 7.675899087960615 0.000000000000000 c 0.000000000000000 0.000000000000000 17.186373419999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.16128470368687 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.66128470368687 10.811 > 1 3 B 0.33333333333333 0.66666666666667 0.33871529631313 10.811 > 3 4 B 0.33333333333333 0.66666666666667 0.83871529631313 10.811 > 3 5 B 0.33333333333333 0.66666666666667 0.16128470368687 10.811 > 5 6 B 0.33333333333333 0.66666666666667 0.66128470368687 10.811 > 5 7 B 0.66666666666667 0.33333333333333 0.33871529631313 10.811 > 7 8 B 0.66666666666667 0.33333333333333 0.83871529631313 10.811 > 7 9 B 0.33333333333333 0.66666666666667 0.00000000000000 10.811 > 9 10 B 0.33333333333333 0.66666666666667 0.50000000000000 10.811 > 9 11 B 0.66666666666667 0.33333333333333 0.00000000000000 10.811 > 11 12 B 0.66666666666667 0.33333333333333 0.50000000000000 10.811 > 11 13 B 0.00000000000000 0.00000000000000 0.10571893284528 10.811 > 13 14 B 0.00000000000000 0.00000000000000 0.60571893284528 10.811 > 13 15 B 0.00000000000000 0.00000000000000 0.39428106715472 10.811 > 15 16 B 0.00000000000000 0.00000000000000 0.89428106715472 10.811 > 15 17 O 0.17809580208427 0.51201005071811 0.15833405001993 15.999 > 17 18 O 0.17809580208427 0.51201005071811 0.65833405001993 15.999 > 17 19 O 0.33391424863384 0.82190419791573 0.15833405001993 15.999 > 19 20 O 0.33391424863384 0.82190419791573 0.65833405001993 15.999 > 19 21 O 0.51201005071811 0.17809580208427 0.34166594998007 15.999 > 21 22 O 0.51201005071811 0.17809580208427 0.84166594998007 15.999 > 21 23 O 0.82190419791573 0.33391424863384 0.34166594998007 15.999 > 23 24 O 0.82190419791573 0.33391424863384 0.84166594998007 15.999 > 23 25 O 0.48798994928189 0.66608575136616 0.15833405001993 15.999 > 25 26 O 0.48798994928189 0.66608575136616 0.65833405001993 15.999 > 25 27 O 0.66608575136616 0.48798994928189 0.15833405001993 15.999 > 27 28 O 0.66608575136616 0.48798994928189 0.65833405001993 15.999 > 27 29 O 0.48798994928189 0.66608575136616 0.34166594998007 15.999 > 29 30 O 0.48798994928189 0.66608575136616 0.84166594998007 15.999 > 29 31 O 0.33391424863384 0.82190419791573 0.34166594998007 15.999 > 31 32 O 0.33391424863384 0.82190419791573 0.84166594998007 15.999 > 31 33 O 0.17809580208427 0.51201005071811 0.34166594998007 15.999 > 33 34 O 0.17809580208427 0.51201005071811 0.84166594998007 15.999 > 33 35 O 0.74166245125207 0.00000000000000 0.25000000000000 15.999 > 35 36 O 0.74166245125207 0.00000000000000 0.75000000000000 15.999 > 35 37 O 0.00000000000000 0.74166245125207 0.25000000000000 15.999 > 37 38 O 0.00000000000000 0.74166245125207 0.75000000000000 15.999 > 37 39 O 0.25833754874793 0.25833754874793 0.25000000000000 15.999 > 39 40 O 0.25833754874793 0.25833754874793 0.75000000000000 15.999 > 39 41 O 0.84353620637076 0.84353620637076 0.39311282854259 15.999 > 41 42 O 0.84353620637076 0.84353620637076 0.89311282854259 15.999 > 41 43 O 0.15646379362924 0.00000000000000 0.10688717145741 15.999 > 43 44 O 0.15646379362924 0.00000000000000 0.60688717145741 15.999 > 43 45 O 0.00000000000000 0.15646379362924 0.10688717145741 15.999 > 45 46 O 0.00000000000000 0.15646379362924 0.60688717145741 15.999 > 45 47 O 0.00000000000000 0.15646379362924 0.39311282854259 15.999 > 47 48 O 0.00000000000000 0.15646379362924 0.89311282854259 15.999 > 47 49 O 0.15646379362924 0.00000000000000 0.39311282854259 15.999 > 49 50 O 0.15646379362924 0.00000000000000 0.89311282854259 15.999 > 49 51 O 0.84353620637076 0.84353620637076 0.10688717145741 15.999 > 51 52 O 0.84353620637076 0.84353620637076 0.60688717145741 15.999 > 51 53 O 0.81808725028684 0.49627013300743 0.00000000000000 15.999 > 53 54 O 0.81808725028684 0.49627013300743 0.50000000000000 15.999 > 53 55 O 0.50372986699257 0.32181711727941 0.00000000000000 15.999 > 55 56 O 0.50372986699257 0.32181711727941 0.50000000000000 15.999 > 55 57 O 0.67818288272059 0.18191274971316 0.00000000000000 15.999 > 57 58 O 0.67818288272059 0.18191274971316 0.50000000000000 15.999 > 57 59 O 0.18191274971316 0.67818288272059 0.00000000000000 15.999 > 59 60 O 0.18191274971316 0.67818288272059 0.50000000000000 15.999 > 59 61 O 0.32181711727941 0.50372986699257 0.00000000000000 15.999 > 61 62 O 0.32181711727941 0.50372986699257 0.50000000000000 15.999 > 61 63 O 0.49627013300743 0.81808725028684 0.00000000000000 15.999 > 63 64 O 0.49627013300743 0.81808725028684 0.50000000000000 15.999 > 63 65 O 0.66608575136616 0.48798994928189 0.34166594998007 15.999 > 65 66 O 0.66608575136616 0.48798994928189 0.84166594998007 15.999 > 65 67 O 0.51201005071811 0.17809580208427 0.15833405001993 15.999 > 67 68 O 0.51201005071811 0.17809580208427 0.65833405001993 15.999 > 67 69 O 0.82190419791573 0.33391424863384 0.15833405001993 15.999 > 69 70 O 0.82190419791573 0.33391424863384 0.65833405001993 15.999 > 69 71 Na 0.00000000000000 0.33360558129845 0.00000000000000 22.990 > 71 72 Na 0.00000000000000 0.33360558129845 0.50000000000000 22.990 > 71 73 Na 0.33360558129845 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.33360558129845 0.00000000000000 0.50000000000000 22.990 > 73 75 Na 0.66639441870155 0.66639441870155 0.00000000000000 22.990 > 75 76 Na 0.66639441870155 0.66639441870155 0.50000000000000 22.990 > 75 77 La 0.00000000000000 0.65146564725982 0.11696719166411 138.905 > 77 78 La 0.00000000000000 0.65146564725982 0.61696719166411 138.905 > 77 79 La 0.34853435274018 0.34853435274018 0.38303280833589 138.905 > 79 80 La 0.34853435274018 0.34853435274018 0.88303280833589 138.905 > 79 81 La 0.65146564725982 0.00000000000000 0.38303280833589 138.905 > 81 82 La 0.65146564725982 0.00000000000000 0.88303280833589 138.905 > 81 83 La 0.65146564725982 0.00000000000000 0.11696719166411 138.905 > 83 84 La 0.65146564725982 0.00000000000000 0.61696719166411 138.905 > 83 85 La 0.34853435274018 0.34853435274018 0.11696719166411 138.905 > 85 86 La 0.34853435274018 0.34853435274018 0.61696719166411 138.905 > 85 87 La 0.00000000000000 0.65146564725982 0.38303280833589 138.905 > 87 88 La 0.00000000000000 0.65146564725982 0.88303280833589 138.905 > 87 89 La 0.00000000000000 0.28231254993665 0.25000000000000 138.905 > 89 90 La 0.00000000000000 0.28231254993665 0.75000000000000 138.905 > 89 91 La 0.28231254993665 0.00000000000000 0.25000000000000 138.905 > 91 92 La 0.28231254993665 0.00000000000000 0.75000000000000 138.905 > 91 93 La 0.71768745006335 0.71768745006335 0.25000000000000 138.905 > 93 94 La 0.71768745006335 0.71768745006335 0.75000000000000 138.905 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8540516 -0.0000000 0.0000000 0.0000000 3.8540516 0.0000000 0.0000000 0.0000000 3.4733564 -------------------------- Born effective charges -------------------------- 1 B 2.6240856 0.0124757 0.0000000 -0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 2 B 2.6240856 -0.0124757 0.0000000 0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 3 B 2.6240856 -0.0124757 0.0000000 0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 4 B 2.6240856 0.0124757 0.0000000 -0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 5 B 3.0164106 -0.0767230 0.0000000 0.0767230 3.0164106 0.0000000 -0.0000000 -0.0000000 0.7547813 6 B 3.0164106 0.0767230 0.0000000 -0.0767230 3.0164106 0.0000000 -0.0000000 -0.0000000 0.7547813 7 B 2.4140970 -0.0000000 0.0000000 0.0000000 2.4140970 0.0000000 -0.0000000 -0.0000000 0.2641340 8 B 2.4140970 -0.0000000 0.0000000 0.0000000 2.4140970 0.0000000 -0.0000000 -0.0000000 0.2641340 9 O -2.3626516 -0.1823549 0.0690014 -0.1972829 -2.6479967 0.3912008 0.0654467 0.3109587 -1.3641023 10 O -2.4122724 0.2259315 0.3042892 0.2110035 -2.5983758 -0.2553574 0.2365748 -0.2121579 -1.3641023 11 O -2.4122724 -0.2259315 -0.3042892 -0.2110035 -2.5983758 -0.2553574 -0.2365748 -0.2121579 -1.3641023 12 O -2.7410484 0.0211846 0.3732905 0.0361127 -2.2695999 -0.1358435 0.3020215 -0.0988008 -1.3641023 13 O -2.7410484 -0.0211846 -0.3732905 -0.0361127 -2.2695999 -0.1358435 -0.3020215 -0.0988008 -1.3641023 14 O -2.3626516 0.1823549 0.0690014 0.1972829 -2.6479967 -0.3912008 0.0654467 -0.3109587 -1.3641023 15 O -2.7410484 -0.0211846 0.3732905 -0.0361127 -2.2695999 0.1358435 0.3020215 0.0988008 -1.3641023 16 O -2.4122724 0.2259315 -0.3042892 0.2110035 -2.5983758 0.2553574 -0.2365748 0.2121579 -1.3641023 17 O -2.3626516 -0.1823549 -0.0690014 -0.1972829 -2.6479967 -0.3912008 -0.0654467 -0.3109587 -1.3641023 18 O -2.0537258 0.0000000 0.0000000 0.0000000 -2.8473466 0.0000000 -0.0000000 -0.0000000 -2.8128875 19 O -2.6489414 -0.3436479 0.0000000 -0.3436479 -2.2521310 0.0000000 -0.0000000 -0.0000000 -2.8128875 20 O -2.6489414 0.3436479 0.0000000 0.3436479 -2.2521310 0.0000000 -0.0000000 -0.0000000 -2.8128875 21 O -2.2689742 -0.0583919 -0.0996969 -0.0583919 -2.3363993 -0.1726800 -0.0140831 -0.0243927 -1.3311231 22 O -2.3701118 -0.0000000 -0.1993937 -0.0000000 -2.2352616 0.0000000 -0.0281663 -0.0000000 -1.3311231 23 O -2.2689742 0.0583919 0.0996969 0.0583919 -2.3363993 -0.1726800 0.0140831 -0.0243927 -1.3311231 24 O -2.2689742 0.0583919 -0.0996969 0.0583919 -2.3363993 0.1726800 -0.0140831 0.0243927 -1.3311231 25 O -2.3701118 -0.0000000 0.1993937 -0.0000000 -2.2352616 0.0000000 0.0281663 0.0000000 -1.3311231 26 O -2.2689742 -0.0583919 0.0996969 -0.0583919 -2.3363993 0.1726800 0.0140831 0.0243927 -1.3311231 27 O -1.8192308 -0.7657711 0.0000000 -0.7559118 -2.5629582 0.0000000 -0.0000000 -0.0000000 -2.2366121 28 O -3.0359344 0.0534477 0.0000000 0.0633070 -1.3462546 0.0000000 -0.0000000 -0.0000000 -2.2366121 29 O -1.7181183 0.6975345 0.0000000 0.7073938 -2.6640707 0.0000000 -0.0000000 -0.0000000 -2.2366121 30 O -3.0359344 -0.0534477 0.0000000 -0.0633070 -1.3462546 0.0000000 -0.0000000 -0.0000000 -2.2366121 31 O -1.8192308 0.7657711 0.0000000 0.7559118 -2.5629582 0.0000000 -0.0000000 -0.0000000 -2.2366121 32 O -1.7181183 -0.6975345 0.0000000 -0.7073938 -2.6640707 0.0000000 -0.0000000 -0.0000000 -2.2366121 33 O -2.3626516 0.1823549 -0.0690014 0.1972829 -2.6479967 0.3912008 -0.0654467 0.3109587 -1.3641023 34 O -2.4122724 -0.2259315 0.3042892 -0.2110035 -2.5983758 0.2553574 0.2365748 0.2121579 -1.3641023 35 O -2.7410484 0.0211846 -0.3732905 0.0361127 -2.2695999 0.1358435 -0.3020215 0.0988008 -1.3641023 36 Na 1.0250177 0.0166452 0.0000000 0.0166452 1.0057975 0.0000000 -0.0000000 -0.0000000 1.1348718 37 Na 0.9961873 -0.0000000 0.0000000 0.0000000 1.0346278 0.0000000 -0.0000000 -0.0000000 1.1348718 38 Na 1.0250177 -0.0166452 0.0000000 -0.0166452 1.0057975 0.0000000 -0.0000000 -0.0000000 1.1348718 39 La 4.4200923 0.0784231 -0.2245857 0.0784231 4.3295372 0.3889938 -0.2738811 0.4743760 4.4465079 40 La 4.4200923 -0.0784231 0.2245857 -0.0784231 4.3295372 0.3889938 0.2738811 0.4743760 4.4465079 41 La 4.2842596 -0.0000000 -0.4491714 0.0000000 4.4653699 0.0000000 -0.5477622 -0.0000000 4.4465079 42 La 4.2842596 -0.0000000 0.4491714 0.0000000 4.4653699 0.0000000 0.5477622 0.0000000 4.4465079 43 La 4.4200923 -0.0784231 -0.2245857 -0.0784231 4.3295372 -0.3889938 -0.2738811 -0.4743760 4.4465079 44 La 4.4200923 0.0784231 0.2245857 0.0784231 4.3295372 -0.3889938 0.2738811 -0.4743760 4.4465079 45 La 4.8339205 0.4480494 0.0000000 0.4480494 4.3165575 0.0000000 -0.0000000 -0.0000000 3.8593515 46 La 4.0578761 -0.0000000 0.0000000 -0.0000000 5.0926019 0.0000000 -0.0000000 -0.0000000 3.8593515 47 La 4.8339205 -0.4480494 0.0000000 -0.4480494 4.3165575 0.0000000 -0.0000000 -0.0000000 3.8593515 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:02:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:02:09]------------------------- 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: 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: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.863364809412928 0.000000000000000 0.000000000000000 b -4.431682404706464 7.675899087960615 0.000000000000000 c 0.000000000000000 0.000000000000000 8.593186709999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.32256940737374 10.811 2 B 0.33333333333333 0.66666666666667 0.67743059262626 10.811 3 B 0.33333333333333 0.66666666666667 0.32256940737374 10.811 4 B 0.66666666666667 0.33333333333333 0.67743059262626 10.811 5 B 0.33333333333333 0.66666666666667 0.00000000000000 10.811 6 B 0.66666666666667 0.33333333333333 0.00000000000000 10.811 7 B 0.00000000000000 0.00000000000000 0.21143786569056 10.811 8 B 0.00000000000000 0.00000000000000 0.78856213430944 10.811 9 O 0.17809580208427 0.51201005071811 0.31666810003986 15.999 10 O 0.33391424863384 0.82190419791573 0.31666810003986 15.999 11 O 0.51201005071811 0.17809580208427 0.68333189996014 15.999 12 O 0.82190419791573 0.33391424863384 0.68333189996014 15.999 13 O 0.48798994928189 0.66608575136616 0.31666810003986 15.999 14 O 0.66608575136616 0.48798994928189 0.31666810003986 15.999 15 O 0.48798994928189 0.66608575136616 0.68333189996014 15.999 16 O 0.33391424863384 0.82190419791573 0.68333189996014 15.999 17 O 0.17809580208427 0.51201005071811 0.68333189996014 15.999 18 O 0.74166245125207 0.00000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.74166245125207 0.50000000000000 15.999 20 O 0.25833754874793 0.25833754874793 0.50000000000000 15.999 21 O 0.84353620637076 0.84353620637076 0.78622565708517 15.999 22 O 0.15646379362924 0.00000000000000 0.21377434291483 15.999 23 O 0.00000000000000 0.15646379362924 0.21377434291483 15.999 24 O 0.00000000000000 0.15646379362924 0.78622565708517 15.999 25 O 0.15646379362924 0.00000000000000 0.78622565708517 15.999 26 O 0.84353620637076 0.84353620637076 0.21377434291483 15.999 27 O 0.81808725028684 0.49627013300743 0.00000000000000 15.999 28 O 0.50372986699257 0.32181711727941 0.00000000000000 15.999 29 O 0.67818288272059 0.18191274971316 0.00000000000000 15.999 30 O 0.18191274971316 0.67818288272059 0.00000000000000 15.999 31 O 0.32181711727941 0.50372986699257 0.00000000000000 15.999 32 O 0.49627013300743 0.81808725028684 0.00000000000000 15.999 33 O 0.66608575136616 0.48798994928189 0.68333189996014 15.999 34 O 0.51201005071811 0.17809580208427 0.31666810003986 15.999 35 O 0.82190419791573 0.33391424863384 0.31666810003986 15.999 36 Na 0.00000000000000 0.33360558129845 0.00000000000000 22.990 37 Na 0.33360558129845 0.00000000000000 0.00000000000000 22.990 38 Na 0.66639441870155 0.66639441870155 0.00000000000000 22.990 39 La 0.00000000000000 0.65146564725982 0.23393438332822 138.905 40 La 0.34853435274018 0.34853435274018 0.76606561667177 138.905 41 La 0.65146564725982 0.00000000000000 0.76606561667177 138.905 42 La 0.65146564725982 0.00000000000000 0.23393438332822 138.905 43 La 0.34853435274018 0.34853435274018 0.23393438332822 138.905 44 La 0.00000000000000 0.65146564725982 0.76606561667177 138.905 45 La 0.00000000000000 0.28231254993665 0.50000000000000 138.905 46 La 0.28231254993665 0.00000000000000 0.50000000000000 138.905 47 La 0.71768745006335 0.71768745006335 0.50000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.863364809412928 0.000000000000000 0.000000000000000 b -4.431682404706464 7.675899087960615 0.000000000000000 c 0.000000000000000 0.000000000000000 17.186373419999999 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.16128470368687 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.66128470368687 10.811 > 1 3 B 0.33333333333333 0.66666666666667 0.33871529631313 10.811 > 3 4 B 0.33333333333333 0.66666666666667 0.83871529631313 10.811 > 3 5 B 0.33333333333333 0.66666666666667 0.16128470368687 10.811 > 5 6 B 0.33333333333333 0.66666666666667 0.66128470368687 10.811 > 5 7 B 0.66666666666667 0.33333333333333 0.33871529631313 10.811 > 7 8 B 0.66666666666667 0.33333333333333 0.83871529631313 10.811 > 7 9 B 0.33333333333333 0.66666666666667 0.00000000000000 10.811 > 9 10 B 0.33333333333333 0.66666666666667 0.50000000000000 10.811 > 9 11 B 0.66666666666667 0.33333333333333 0.00000000000000 10.811 > 11 12 B 0.66666666666667 0.33333333333333 0.50000000000000 10.811 > 11 13 B 0.00000000000000 0.00000000000000 0.10571893284528 10.811 > 13 14 B 0.00000000000000 0.00000000000000 0.60571893284528 10.811 > 13 15 B 0.00000000000000 0.00000000000000 0.39428106715472 10.811 > 15 16 B 0.00000000000000 0.00000000000000 0.89428106715472 10.811 > 15 17 O 0.17809580208427 0.51201005071811 0.15833405001993 15.999 > 17 18 O 0.17809580208427 0.51201005071811 0.65833405001993 15.999 > 17 19 O 0.33391424863384 0.82190419791573 0.15833405001993 15.999 > 19 20 O 0.33391424863384 0.82190419791573 0.65833405001993 15.999 > 19 21 O 0.51201005071811 0.17809580208427 0.34166594998007 15.999 > 21 22 O 0.51201005071811 0.17809580208427 0.84166594998007 15.999 > 21 23 O 0.82190419791573 0.33391424863384 0.34166594998007 15.999 > 23 24 O 0.82190419791573 0.33391424863384 0.84166594998007 15.999 > 23 25 O 0.48798994928189 0.66608575136616 0.15833405001993 15.999 > 25 26 O 0.48798994928189 0.66608575136616 0.65833405001993 15.999 > 25 27 O 0.66608575136616 0.48798994928189 0.15833405001993 15.999 > 27 28 O 0.66608575136616 0.48798994928189 0.65833405001993 15.999 > 27 29 O 0.48798994928189 0.66608575136616 0.34166594998007 15.999 > 29 30 O 0.48798994928189 0.66608575136616 0.84166594998007 15.999 > 29 31 O 0.33391424863384 0.82190419791573 0.34166594998007 15.999 > 31 32 O 0.33391424863384 0.82190419791573 0.84166594998007 15.999 > 31 33 O 0.17809580208427 0.51201005071811 0.34166594998007 15.999 > 33 34 O 0.17809580208427 0.51201005071811 0.84166594998007 15.999 > 33 35 O 0.74166245125207 0.00000000000000 0.25000000000000 15.999 > 35 36 O 0.74166245125207 0.00000000000000 0.75000000000000 15.999 > 35 37 O 0.00000000000000 0.74166245125207 0.25000000000000 15.999 > 37 38 O 0.00000000000000 0.74166245125207 0.75000000000000 15.999 > 37 39 O 0.25833754874793 0.25833754874793 0.25000000000000 15.999 > 39 40 O 0.25833754874793 0.25833754874793 0.75000000000000 15.999 > 39 41 O 0.84353620637076 0.84353620637076 0.39311282854259 15.999 > 41 42 O 0.84353620637076 0.84353620637076 0.89311282854259 15.999 > 41 43 O 0.15646379362924 0.00000000000000 0.10688717145741 15.999 > 43 44 O 0.15646379362924 0.00000000000000 0.60688717145741 15.999 > 43 45 O 0.00000000000000 0.15646379362924 0.10688717145741 15.999 > 45 46 O 0.00000000000000 0.15646379362924 0.60688717145741 15.999 > 45 47 O 0.00000000000000 0.15646379362924 0.39311282854259 15.999 > 47 48 O 0.00000000000000 0.15646379362924 0.89311282854259 15.999 > 47 49 O 0.15646379362924 0.00000000000000 0.39311282854259 15.999 > 49 50 O 0.15646379362924 0.00000000000000 0.89311282854259 15.999 > 49 51 O 0.84353620637076 0.84353620637076 0.10688717145741 15.999 > 51 52 O 0.84353620637076 0.84353620637076 0.60688717145741 15.999 > 51 53 O 0.81808725028684 0.49627013300743 0.00000000000000 15.999 > 53 54 O 0.81808725028684 0.49627013300743 0.50000000000000 15.999 > 53 55 O 0.50372986699257 0.32181711727941 0.00000000000000 15.999 > 55 56 O 0.50372986699257 0.32181711727941 0.50000000000000 15.999 > 55 57 O 0.67818288272059 0.18191274971316 0.00000000000000 15.999 > 57 58 O 0.67818288272059 0.18191274971316 0.50000000000000 15.999 > 57 59 O 0.18191274971316 0.67818288272059 0.00000000000000 15.999 > 59 60 O 0.18191274971316 0.67818288272059 0.50000000000000 15.999 > 59 61 O 0.32181711727941 0.50372986699257 0.00000000000000 15.999 > 61 62 O 0.32181711727941 0.50372986699257 0.50000000000000 15.999 > 61 63 O 0.49627013300743 0.81808725028684 0.00000000000000 15.999 > 63 64 O 0.49627013300743 0.81808725028684 0.50000000000000 15.999 > 63 65 O 0.66608575136616 0.48798994928189 0.34166594998007 15.999 > 65 66 O 0.66608575136616 0.48798994928189 0.84166594998007 15.999 > 65 67 O 0.51201005071811 0.17809580208427 0.15833405001993 15.999 > 67 68 O 0.51201005071811 0.17809580208427 0.65833405001993 15.999 > 67 69 O 0.82190419791573 0.33391424863384 0.15833405001993 15.999 > 69 70 O 0.82190419791573 0.33391424863384 0.65833405001993 15.999 > 69 71 Na 0.00000000000000 0.33360558129845 0.00000000000000 22.990 > 71 72 Na 0.00000000000000 0.33360558129845 0.50000000000000 22.990 > 71 73 Na 0.33360558129845 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.33360558129845 0.00000000000000 0.50000000000000 22.990 > 73 75 Na 0.66639441870155 0.66639441870155 0.00000000000000 22.990 > 75 76 Na 0.66639441870155 0.66639441870155 0.50000000000000 22.990 > 75 77 La 0.00000000000000 0.65146564725982 0.11696719166411 138.905 > 77 78 La 0.00000000000000 0.65146564725982 0.61696719166411 138.905 > 77 79 La 0.34853435274018 0.34853435274018 0.38303280833589 138.905 > 79 80 La 0.34853435274018 0.34853435274018 0.88303280833589 138.905 > 79 81 La 0.65146564725982 0.00000000000000 0.38303280833589 138.905 > 81 82 La 0.65146564725982 0.00000000000000 0.88303280833589 138.905 > 81 83 La 0.65146564725982 0.00000000000000 0.11696719166411 138.905 > 83 84 La 0.65146564725982 0.00000000000000 0.61696719166411 138.905 > 83 85 La 0.34853435274018 0.34853435274018 0.11696719166411 138.905 > 85 86 La 0.34853435274018 0.34853435274018 0.61696719166411 138.905 > 85 87 La 0.00000000000000 0.65146564725982 0.38303280833589 138.905 > 87 88 La 0.00000000000000 0.65146564725982 0.88303280833589 138.905 > 87 89 La 0.00000000000000 0.28231254993665 0.25000000000000 138.905 > 89 90 La 0.00000000000000 0.28231254993665 0.75000000000000 138.905 > 89 91 La 0.28231254993665 0.00000000000000 0.25000000000000 138.905 > 91 92 La 0.28231254993665 0.00000000000000 0.75000000000000 138.905 > 91 93 La 0.71768745006335 0.71768745006335 0.25000000000000 138.905 > 93 94 La 0.71768745006335 0.71768745006335 0.75000000000000 138.905 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8540516 -0.0000000 0.0000000 0.0000000 3.8540516 0.0000000 0.0000000 0.0000000 3.4733564 -------------------------- Born effective charges -------------------------- 1 B 2.6240856 0.0124757 0.0000000 -0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 2 B 2.6240856 -0.0124757 0.0000000 0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 3 B 2.6240856 -0.0124757 0.0000000 0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 4 B 2.6240856 0.0124757 0.0000000 -0.0124757 2.6240856 0.0000000 -0.0000000 -0.0000000 0.6286883 5 B 3.0164106 -0.0767230 0.0000000 0.0767230 3.0164106 0.0000000 -0.0000000 -0.0000000 0.7547813 6 B 3.0164106 0.0767230 0.0000000 -0.0767230 3.0164106 0.0000000 -0.0000000 -0.0000000 0.7547813 7 B 2.4140970 -0.0000000 0.0000000 0.0000000 2.4140970 0.0000000 -0.0000000 -0.0000000 0.2641340 8 B 2.4140970 -0.0000000 0.0000000 0.0000000 2.4140970 0.0000000 -0.0000000 -0.0000000 0.2641340 9 O -2.3626516 -0.1823549 0.0690014 -0.1972829 -2.6479967 0.3912008 0.0654467 0.3109587 -1.3641023 10 O -2.4122724 0.2259315 0.3042892 0.2110035 -2.5983758 -0.2553574 0.2365748 -0.2121579 -1.3641023 11 O -2.4122724 -0.2259315 -0.3042892 -0.2110035 -2.5983758 -0.2553574 -0.2365748 -0.2121579 -1.3641023 12 O -2.7410484 0.0211846 0.3732905 0.0361127 -2.2695999 -0.1358435 0.3020215 -0.0988008 -1.3641023 13 O -2.7410484 -0.0211846 -0.3732905 -0.0361127 -2.2695999 -0.1358435 -0.3020215 -0.0988008 -1.3641023 14 O -2.3626516 0.1823549 0.0690014 0.1972829 -2.6479967 -0.3912008 0.0654467 -0.3109587 -1.3641023 15 O -2.7410484 -0.0211846 0.3732905 -0.0361127 -2.2695999 0.1358435 0.3020215 0.0988008 -1.3641023 16 O -2.4122724 0.2259315 -0.3042892 0.2110035 -2.5983758 0.2553574 -0.2365748 0.2121579 -1.3641023 17 O -2.3626516 -0.1823549 -0.0690014 -0.1972829 -2.6479967 -0.3912008 -0.0654467 -0.3109587 -1.3641023 18 O -2.0537258 0.0000000 0.0000000 0.0000000 -2.8473466 0.0000000 -0.0000000 -0.0000000 -2.8128875 19 O -2.6489414 -0.3436479 0.0000000 -0.3436479 -2.2521310 0.0000000 -0.0000000 -0.0000000 -2.8128875 20 O -2.6489414 0.3436479 0.0000000 0.3436479 -2.2521310 0.0000000 -0.0000000 -0.0000000 -2.8128875 21 O -2.2689742 -0.0583919 -0.0996969 -0.0583919 -2.3363993 -0.1726800 -0.0140831 -0.0243927 -1.3311231 22 O -2.3701118 -0.0000000 -0.1993937 -0.0000000 -2.2352616 0.0000000 -0.0281663 -0.0000000 -1.3311231 23 O -2.2689742 0.0583919 0.0996969 0.0583919 -2.3363993 -0.1726800 0.0140831 -0.0243927 -1.3311231 24 O -2.2689742 0.0583919 -0.0996969 0.0583919 -2.3363993 0.1726800 -0.0140831 0.0243927 -1.3311231 25 O -2.3701118 -0.0000000 0.1993937 -0.0000000 -2.2352616 0.0000000 0.0281663 0.0000000 -1.3311231 26 O -2.2689742 -0.0583919 0.0996969 -0.0583919 -2.3363993 0.1726800 0.0140831 0.0243927 -1.3311231 27 O -1.8192308 -0.7657711 0.0000000 -0.7559118 -2.5629582 0.0000000 -0.0000000 -0.0000000 -2.2366121 28 O -3.0359344 0.0534477 0.0000000 0.0633070 -1.3462546 0.0000000 -0.0000000 -0.0000000 -2.2366121 29 O -1.7181183 0.6975345 0.0000000 0.7073938 -2.6640707 0.0000000 -0.0000000 -0.0000000 -2.2366121 30 O -3.0359344 -0.0534477 0.0000000 -0.0633070 -1.3462546 0.0000000 -0.0000000 -0.0000000 -2.2366121 31 O -1.8192308 0.7657711 0.0000000 0.7559118 -2.5629582 0.0000000 -0.0000000 -0.0000000 -2.2366121 32 O -1.7181183 -0.6975345 0.0000000 -0.7073938 -2.6640707 0.0000000 -0.0000000 -0.0000000 -2.2366121 33 O -2.3626516 0.1823549 -0.0690014 0.1972829 -2.6479967 0.3912008 -0.0654467 0.3109587 -1.3641023 34 O -2.4122724 -0.2259315 0.3042892 -0.2110035 -2.5983758 0.2553574 0.2365748 0.2121579 -1.3641023 35 O -2.7410484 0.0211846 -0.3732905 0.0361127 -2.2695999 0.1358435 -0.3020215 0.0988008 -1.3641023 36 Na 1.0250177 0.0166452 0.0000000 0.0166452 1.0057975 0.0000000 -0.0000000 -0.0000000 1.1348718 37 Na 0.9961873 -0.0000000 0.0000000 0.0000000 1.0346278 0.0000000 -0.0000000 -0.0000000 1.1348718 38 Na 1.0250177 -0.0166452 0.0000000 -0.0166452 1.0057975 0.0000000 -0.0000000 -0.0000000 1.1348718 39 La 4.4200923 0.0784231 -0.2245857 0.0784231 4.3295372 0.3889938 -0.2738811 0.4743760 4.4465079 40 La 4.4200923 -0.0784231 0.2245857 -0.0784231 4.3295372 0.3889938 0.2738811 0.4743760 4.4465079 41 La 4.2842596 -0.0000000 -0.4491714 0.0000000 4.4653699 0.0000000 -0.5477622 -0.0000000 4.4465079 42 La 4.2842596 -0.0000000 0.4491714 0.0000000 4.4653699 0.0000000 0.5477622 0.0000000 4.4465079 43 La 4.4200923 -0.0784231 -0.2245857 -0.0784231 4.3295372 -0.3889938 -0.2738811 -0.4743760 4.4465079 44 La 4.4200923 0.0784231 0.2245857 0.0784231 4.3295372 -0.3889938 0.2738811 -0.4743760 4.4465079 45 La 4.8339205 0.4480494 0.0000000 0.4480494 4.3165575 0.0000000 -0.0000000 -0.0000000 3.8593515 46 La 4.0578761 -0.0000000 0.0000000 -0.0000000 5.0926019 0.0000000 -0.0000000 -0.0000000 3.8593515 47 La 4.8339205 -0.4480494 0.0000000 -0.4480494 4.3165575 0.0000000 -0.0000000 -0.0000000 3.8593515 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 315, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 32 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 2.180 ( -0.000 0.000 0.000) 0.000 2.180 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 3.059 ( -0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.254 ( -0.000 0.000 0.000) 0.000 3.681 ( -0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.754 ( -0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.757 ( -0.000 0.000 0.000) 0.000 3.806 ( 0.000 -0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 4.093 ( -0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.298 ( -0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 -0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.772 ( -0.000 0.000 0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 4.906 ( -0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.265 ( -0.000 0.000 0.000) 0.000 5.302 ( -0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 -0.000 0.000) 0.000 5.730 ( -0.000 0.000 0.000) 0.000 5.898 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 5.942 ( 0.000 0.000 0.000) 0.000 6.027 ( -0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.250 ( 0.000 0.000 0.000) 0.000 6.250 ( -0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 6.990 ( -0.000 0.000 0.000) 0.000 7.139 ( -0.000 0.000 0.000) 0.000 7.139 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 7.347 ( 0.000 0.000 0.000) 0.000 7.347 ( 0.000 0.000 0.000) 0.000 7.478 ( -0.000 0.000 0.000) 0.000 7.489 ( 0.000 0.000 0.000) 0.000 7.562 ( -0.000 0.000 0.000) 0.000 7.562 ( -0.000 0.000 0.000) 0.000 7.619 ( -0.000 -0.000 0.000) 0.000 7.820 ( 0.000 0.000 0.000) 0.000 7.820 ( -0.000 0.000 0.000) 0.000 7.845 ( 0.000 0.000 0.000) 0.000 7.845 ( -0.000 0.000 0.000) 0.000 8.274 ( 0.000 0.000 0.000) 0.000 8.274 ( -0.000 0.000 0.000) 0.000 8.448 ( -0.000 -0.000 0.000) 0.000 8.455 ( 0.000 0.000 0.000) 0.000 8.455 ( -0.000 0.000 0.000) 0.000 8.455 ( -0.000 0.000 0.000) 0.000 8.875 ( 0.000 -0.000 0.000) 0.000 9.053 ( -0.000 0.000 0.000) 0.000 9.053 ( 0.000 0.000 0.000) 0.000 9.179 ( 0.000 0.000 0.000) 0.000 9.179 ( 0.000 0.000 0.000) 0.000 9.582 ( 0.000 0.000 0.000) 0.000 9.582 ( 0.000 0.000 0.000) 0.000 9.992 ( 0.000 0.000 0.000) 0.000 10.853 ( 0.000 -0.000 0.000) 0.000 11.657 ( -0.000 0.000 0.000) 0.000 11.657 ( 0.000 0.000 0.000) 0.000 12.650 ( 0.000 0.000 0.000) 0.000 13.315 ( 0.000 0.000 0.000) 0.000 13.315 ( 0.000 0.000 0.000) 0.000 16.303 ( -0.000 0.000 0.000) 0.000 16.303 ( 0.000 0.000 0.000) 0.000 16.415 ( -0.000 0.000 0.000) 0.000 16.415 ( -0.000 0.000 0.000) 0.000 16.859 ( 0.000 0.000 0.000) 0.000 16.859 ( 0.000 0.000 0.000) 0.000 16.957 ( -0.000 0.000 0.000) 0.000 16.957 ( -0.000 0.000 0.000) 0.000 17.510 ( 0.000 0.000 0.000) 0.000 17.510 ( -0.000 0.000 0.000) 0.000 17.719 ( -0.000 0.000 0.000) 0.000 17.719 ( 0.000 0.000 0.000) 0.000 17.898 ( 0.000 0.000 0.000) 0.000 17.898 ( -0.000 0.000 0.000) 0.000 18.194 ( 0.000 0.000 0.000) 0.000 18.194 ( 0.000 0.000 0.000) 0.000 19.398 ( 0.000 -0.000 0.000) 0.000 19.403 ( 0.000 0.000 0.000) 0.000 20.932 ( 0.000 0.000 0.000) 0.000 21.084 ( 0.000 0.000 0.000) 0.000 21.243 ( 0.000 0.000 0.000) 0.000 21.628 ( 0.000 0.000 0.000) 0.000 21.741 ( 0.000 -0.000 0.000) 0.000 21.851 ( 0.000 0.000 0.000) 0.000 26.290 ( 0.000 0.000 0.000) 0.000 26.631 ( 0.000 0.000 0.000) 0.000 26.672 ( 0.000 0.000 0.000) 0.000 26.767 ( 0.000 0.000 0.000) 0.000 27.893 ( 0.000 0.000 0.000) 0.000 28.023 ( 0.000 -0.000 0.000) 0.000 28.335 ( -0.000 0.000 0.000) 0.000 28.559 ( -0.000 0.000 0.000) 0.000 34.496 ( 0.000 0.000 0.000) 0.000 34.496 ( 0.000 0.000 0.000) 0.000 35.843 ( 0.000 0.000 0.000) 0.000 35.843 ( -0.000 0.000 0.000) 0.000 37.075 ( 0.000 0.000 0.000) 0.000 37.075 ( 0.000 0.000 0.000) 0.000 37.594 ( -0.000 0.000 0.000) 0.000 37.594 ( -0.000 0.000 0.000) 0.000 38.045 ( -0.000 0.000 0.000) 0.000 38.045 ( 0.000 0.000 0.000) 0.000 38.585 ( -0.000 0.000 0.000) 0.000 38.585 ( 0.000 0.000 0.000) 0.000 38.722 ( -0.000 0.000 0.000) 0.000 38.722 ( -0.000 0.000 0.000) 0.000 40.028 ( 0.000 0.000 0.000) 0.000 40.028 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 23.395 13.507 0.000) 27.014 0.681 ( 29.843 17.230 0.000) 34.460 1.091 ( 48.860 28.209 0.000) 56.419 2.089 ( -5.805 -3.351 0.000) 6.703 2.100 ( -4.501 -2.599 0.000) 5.197 2.365 ( 5.692 3.287 0.000) 6.573 2.376 ( 7.400 4.273 0.000) 8.545 2.689 ( -8.018 -4.629 0.000) 9.258 2.736 ( -0.632 -0.365 0.000) 0.729 3.053 ( -0.901 -0.520 0.000) 1.041 3.137 ( -9.217 -5.321 0.000) 10.642 3.148 ( 5.940 3.429 0.000) 6.859 3.170 ( -6.266 -3.618 0.000) 7.236 3.623 ( -5.552 -3.206 0.000) 6.411 3.680 ( -3.227 -1.863 0.000) 3.726 3.709 ( -0.954 -0.551 0.000) 1.101 3.740 ( -2.248 -1.298 0.000) 2.596 3.775 ( 1.237 0.714 0.000) 1.428 3.802 ( 4.178 2.412 0.000) 4.824 3.890 ( 4.969 2.869 0.000) 5.737 3.917 ( -6.891 -3.979 0.000) 7.957 3.959 ( -1.088 -0.628 0.000) 1.256 4.254 ( -4.455 -2.572 0.000) 5.144 4.339 ( 1.117 0.645 0.000) 1.289 4.404 ( -6.416 -3.704 0.000) 7.408 4.457 ( 2.690 1.553 0.000) 3.107 4.459 ( 8.297 4.790 0.000) 9.580 4.599 ( -2.601 -1.502 0.000) 3.003 4.604 ( -0.592 -0.342 0.000) 0.683 4.693 ( -5.622 -3.246 0.000) 6.492 4.816 ( 1.129 0.652 0.000) 1.304 4.858 ( 6.133 3.541 0.000) 7.082 4.967 ( -1.159 -0.669 0.000) 1.338 5.018 ( 1.170 0.675 0.000) 1.351 5.060 ( 8.470 4.890 0.000) 9.780 5.075 ( 9.352 5.400 0.000) 10.799 5.123 ( 3.496 2.019 0.000) 4.037 5.194 ( -3.866 -2.232 0.000) 4.464 5.236 ( -0.025 -0.014 0.000) 0.028 5.290 ( -0.867 -0.501 0.000) 1.002 5.304 ( 1.674 0.966 0.000) 1.933 5.438 ( 3.996 2.307 0.000) 4.614 5.515 ( -5.359 -3.094 0.000) 6.188 5.735 ( -0.321 -0.185 0.000) 0.370 5.799 ( -4.766 -2.752 0.000) 5.503 5.917 ( -3.056 -1.765 0.000) 3.529 6.053 ( -3.662 -2.114 0.000) 4.229 6.053 ( 2.209 1.276 0.000) 2.551 6.075 ( -0.233 -0.135 0.000) 0.269 6.136 ( 5.869 3.389 0.000) 6.777 6.216 ( 2.363 1.364 0.000) 2.729 6.276 ( 1.723 0.995 0.000) 1.989 6.367 ( -4.436 -2.561 0.000) 5.122 6.391 ( -1.543 -0.891 0.000) 1.782 6.406 ( -1.768 -1.021 0.000) 2.042 6.602 ( 1.722 0.994 0.000) 1.988 6.663 ( -9.593 -5.539 0.000) 11.077 6.905 ( -0.863 -0.498 0.000) 0.996 6.966 ( -11.363 -6.560 0.000) 13.120 7.143 ( -7.977 -4.605 0.000) 9.211 7.200 ( -3.549 -2.049 0.000) 4.098 7.253 ( 1.376 0.794 0.000) 1.589 7.308 ( -3.695 -2.133 0.000) 4.266 7.381 ( 1.706 0.985 0.000) 1.970 7.465 ( -2.379 -1.374 0.000) 2.747 7.492 ( -1.016 -0.586 0.000) 1.173 7.586 ( 0.782 0.451 0.000) 0.903 7.684 ( 2.787 1.609 0.000) 3.218 7.726 ( 9.954 5.747 0.000) 11.494 7.797 ( -1.892 -1.093 0.000) 2.185 7.884 ( 6.466 3.733 0.000) 7.466 7.958 ( 9.207 5.316 0.000) 10.632 8.108 ( 6.690 3.863 0.000) 7.725 8.302 ( 1.620 0.935 0.000) 1.871 8.361 ( 6.719 3.879 0.000) 7.759 8.441 ( -1.181 -0.682 0.000) 1.364 8.491 ( 4.375 2.526 0.000) 5.052 8.518 ( 5.691 3.286 0.000) 6.571 8.885 ( 0.776 0.448 0.000) 0.896 9.043 ( -0.909 -0.525 0.000) 1.050 9.054 ( 0.099 0.057 0.000) 0.114 9.166 ( -1.313 -0.758 0.000) 1.517 9.178 ( -0.135 -0.078 0.000) 0.156 9.498 ( -3.422 -1.976 0.000) 3.951 9.535 ( -4.495 -2.595 0.000) 5.190 9.934 ( -4.344 -2.508 0.000) 5.016 10.815 ( -3.207 -1.851 0.000) 3.703 11.625 ( -2.738 -1.581 0.000) 3.161 11.655 ( -0.148 -0.086 0.000) 0.171 11.824 ( -5.360 -3.095 0.000) 6.189 12.533 ( -10.311 -5.953 0.000) 11.906 13.346 ( 2.681 1.548 0.000) 3.096 13.704 ( -1.256 -0.725 0.000) 1.451 16.265 ( -3.186 -1.839 0.000) 3.679 16.347 ( -0.223 -0.129 0.000) 0.257 16.413 ( -0.249 -0.144 0.000) 0.288 16.447 ( 1.773 1.023 0.000) 2.047 16.853 ( -0.503 -0.290 0.000) 0.580 16.878 ( 1.260 0.727 0.000) 1.455 16.974 ( 1.193 0.689 0.000) 1.377 17.103 ( 0.202 0.117 0.000) 0.234 17.464 ( -3.556 -2.053 0.000) 4.106 17.491 ( -0.784 -0.453 0.000) 0.905 17.695 ( -2.034 -1.174 0.000) 2.348 17.754 ( 1.101 0.636 0.000) 1.272 17.920 ( 1.370 0.791 0.000) 1.582 17.954 ( 4.381 2.529 0.000) 5.059 18.196 ( -0.211 -0.122 0.000) 0.244 18.257 ( 5.257 3.035 0.000) 6.071 19.399 ( 0.113 0.065 0.000) 0.131 19.404 ( 0.026 0.015 0.000) 0.030 20.939 ( 0.645 0.372 0.000) 0.745 21.080 ( -0.446 -0.257 0.000) 0.515 21.243 ( -0.017 -0.010 0.000) 0.020 21.634 ( 0.547 0.316 0.000) 0.632 21.737 ( -0.411 -0.237 0.000) 0.474 21.834 ( -1.513 -0.874 0.000) 1.747 26.307 ( 1.552 0.896 0.000) 1.792 26.623 ( -0.855 -0.494 0.000) 0.988 26.673 ( 0.138 0.080 0.000) 0.159 26.764 ( -0.148 -0.085 0.000) 0.171 27.911 ( 1.692 0.977 0.000) 1.954 28.049 ( 2.326 1.343 0.000) 2.686 28.312 ( -2.051 -1.184 0.000) 2.369 28.536 ( -2.020 -1.166 0.000) 2.333 34.526 ( 2.594 1.498 0.000) 2.995 34.920 ( 5.338 3.082 0.000) 6.164 35.814 ( -2.654 -1.532 0.000) 3.064 36.019 ( 1.150 0.664 0.000) 1.328 37.079 ( 0.329 0.190 0.000) 0.380 37.089 ( 1.205 0.696 0.000) 1.391 37.586 ( -0.646 -0.373 0.000) 0.746 37.926 ( -2.434 -1.405 0.000) 2.811 38.050 ( 0.367 0.212 0.000) 0.424 38.086 ( 3.639 2.101 0.000) 4.202 38.573 ( -1.047 -0.605 0.000) 1.209 38.698 ( -2.198 -1.269 0.000) 2.538 38.717 ( -0.421 -0.243 0.000) 0.486 39.764 ( 0.250 0.145 0.000) 0.289 40.040 ( 1.182 0.683 0.000) 1.365 40.804 ( -1.472 -0.850 0.000) 1.700 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 22.205 12.820 0.000) 25.640 1.236 ( 20.465 11.816 0.000) 23.631 1.957 ( -5.981 -3.453 0.000) 6.906 1.999 ( -5.470 -3.158 0.000) 6.316 2.043 ( 37.479 21.638 0.000) 43.277 2.450 ( 1.695 0.979 0.000) 1.957 2.535 ( -4.115 -2.376 0.000) 4.751 2.536 ( 6.745 3.894 0.000) 7.789 2.730 ( -0.119 -0.069 0.000) 0.137 2.932 ( -8.392 -4.845 0.000) 9.690 3.014 ( -2.457 -1.418 0.000) 2.837 3.061 ( -2.926 -1.690 0.000) 3.379 3.250 ( 2.167 1.251 0.000) 2.503 3.484 ( -5.766 -3.329 0.000) 6.658 3.577 ( -3.529 -2.038 0.000) 4.075 3.607 ( -14.898 -8.601 0.000) 17.203 3.702 ( -0.950 -0.548 0.000) 1.097 3.742 ( 2.147 1.240 0.000) 2.479 3.804 ( -3.660 -2.113 0.000) 4.226 3.900 ( -3.964 -2.289 0.000) 4.577 3.912 ( 5.277 3.047 0.000) 6.094 4.020 ( 3.897 2.250 0.000) 4.500 4.221 ( -9.509 -5.490 0.000) 10.980 4.264 ( 4.048 2.337 0.000) 4.675 4.333 ( -0.174 -0.101 0.000) 0.201 4.457 ( -4.960 -2.864 0.000) 5.728 4.535 ( -1.106 -0.639 0.000) 1.277 4.587 ( -2.960 -1.709 0.000) 3.418 4.590 ( 2.820 1.628 0.000) 3.256 4.612 ( -0.733 -0.423 0.000) 0.847 4.781 ( -4.359 -2.516 0.000) 5.033 4.889 ( 2.431 1.404 0.000) 2.807 4.921 ( -1.948 -1.125 0.000) 2.249 5.129 ( 6.083 3.512 0.000) 7.024 5.164 ( 0.389 0.224 0.000) 0.449 5.180 ( 2.645 1.527 0.000) 3.055 5.225 ( 4.929 2.846 0.000) 5.692 5.255 ( 1.817 1.049 0.000) 2.098 5.287 ( 0.490 0.283 0.000) 0.566 5.291 ( 7.762 4.481 0.000) 8.963 5.390 ( -4.081 -2.356 0.000) 4.713 5.458 ( 11.008 6.356 0.000) 12.711 5.572 ( 6.190 3.574 0.000) 7.148 5.706 ( -2.694 -1.556 0.000) 3.111 5.786 ( 5.104 2.947 0.000) 5.893 5.821 ( -4.241 -2.449 0.000) 4.897 5.944 ( -5.579 -3.221 0.000) 6.442 6.071 ( -2.190 -1.265 0.000) 2.529 6.109 ( 2.377 1.372 0.000) 2.745 6.174 ( -5.287 -3.052 0.000) 6.105 6.186 ( -7.734 -4.465 0.000) 8.931 6.248 ( -0.383 -0.221 0.000) 0.443 6.293 ( 1.030 0.595 0.000) 1.189 6.368 ( -0.468 -0.270 0.000) 0.540 6.391 ( 2.855 1.648 0.000) 3.296 6.526 ( -2.348 -1.356 0.000) 2.711 6.739 ( 6.816 3.935 0.000) 7.871 6.796 ( -3.377 -1.950 0.000) 3.900 6.909 ( 1.616 0.933 0.000) 1.866 6.960 ( -7.390 -4.267 0.000) 8.533 7.054 ( -7.764 -4.482 0.000) 8.965 7.175 ( -3.961 -2.287 0.000) 4.574 7.293 ( -2.925 -1.689 0.000) 3.377 7.380 ( -5.594 -3.230 0.000) 6.460 7.411 ( -0.616 -0.355 0.000) 0.711 7.458 ( 0.816 0.471 0.000) 0.942 7.621 ( 0.454 0.262 0.000) 0.524 7.736 ( 2.198 1.269 0.000) 2.538 7.755 ( -1.728 -0.997 0.000) 1.995 7.925 ( 8.009 4.624 0.000) 9.248 8.090 ( 11.871 6.854 0.000) 13.707 8.169 ( 8.988 5.189 0.000) 10.379 8.244 ( 4.891 2.824 0.000) 5.647 8.318 ( -0.021 -0.012 0.000) 0.024 8.425 ( 0.672 0.388 0.000) 0.775 8.504 ( 5.642 3.257 0.000) 6.514 8.628 ( 7.563 4.366 0.000) 8.733 8.676 ( 8.060 4.653 0.000) 9.306 8.901 ( 0.510 0.294 0.000) 0.589 9.015 ( -1.605 -0.926 0.000) 1.853 9.058 ( 0.255 0.147 0.000) 0.294 9.117 ( -3.330 -1.922 0.000) 3.845 9.170 ( -0.731 -0.422 0.000) 0.845 9.327 ( -11.514 -6.648 0.000) 13.296 9.450 ( -2.933 -1.693 0.000) 3.386 9.846 ( -3.801 -2.194 0.000) 4.388 10.740 ( -2.999 -1.731 0.000) 3.462 11.560 ( -2.785 -1.608 0.000) 3.216 11.660 ( 0.934 0.539 0.000) 1.079 11.680 ( -7.250 -4.186 0.000) 8.371 12.250 ( -14.738 -8.509 0.000) 17.018 13.419 ( 3.884 2.243 0.000) 4.485 13.662 ( -2.682 -1.549 0.000) 3.097 16.181 ( -4.174 -2.410 0.000) 4.820 16.345 ( 0.031 0.018 0.000) 0.036 16.407 ( -0.194 -0.112 0.000) 0.224 16.484 ( 1.519 0.877 0.000) 1.754 16.840 ( -0.657 -0.379 0.000) 0.758 16.887 ( -0.594 -0.343 0.000) 0.686 16.980 ( -0.842 -0.486 0.000) 0.972 17.127 ( 1.999 1.154 0.000) 2.308 17.386 ( -3.248 -1.875 0.000) 3.750 17.513 ( 3.023 1.745 0.000) 3.491 17.652 ( -1.603 -0.925 0.000) 1.851 17.806 ( 3.739 2.159 0.000) 4.318 17.934 ( -0.332 -0.192 0.000) 0.384 18.052 ( 4.183 2.415 0.000) 4.831 18.171 ( -2.226 -1.285 0.000) 2.571 18.389 ( 6.226 3.594 0.000) 7.189 19.402 ( 0.142 0.082 0.000) 0.164 19.404 ( 0.039 0.022 0.000) 0.045 20.958 ( 1.077 0.622 0.000) 1.244 21.065 ( -0.844 -0.487 0.000) 0.974 21.242 ( -0.021 -0.012 0.000) 0.024 21.651 ( 1.030 0.594 0.000) 1.189 21.726 ( -0.479 -0.277 0.000) 0.553 21.792 ( -2.176 -1.256 0.000) 2.512 26.353 ( 2.515 1.452 0.000) 2.904 26.592 ( -2.044 -1.180 0.000) 2.360 26.677 ( 0.190 0.110 0.000) 0.219 26.765 ( 0.236 0.136 0.000) 0.272 27.962 ( 2.850 1.645 0.000) 3.291 28.117 ( 3.810 2.199 0.000) 4.399 28.252 ( -3.278 -1.892 0.000) 3.785 28.476 ( -3.399 -1.962 0.000) 3.925 34.594 ( 3.399 1.962 0.000) 3.924 35.073 ( 8.334 4.811 0.000) 9.623 35.728 ( -5.257 -3.035 0.000) 6.070 36.048 ( 1.403 0.810 0.000) 1.621 37.087 ( 0.418 0.242 0.000) 0.483 37.118 ( 1.286 0.743 0.000) 1.485 37.571 ( -0.668 -0.385 0.000) 0.771 37.859 ( -3.392 -1.958 0.000) 3.917 38.059 ( 0.476 0.275 0.000) 0.549 38.191 ( 5.811 3.355 0.000) 6.710 38.547 ( -1.212 -0.700 0.000) 1.399 38.631 ( -3.935 -2.272 0.000) 4.544 38.706 ( -0.530 -0.306 0.000) 0.612 39.763 ( -0.300 -0.173 0.000) 0.347 40.079 ( 2.246 1.297 0.000) 2.593 40.765 ( -1.898 -1.096 0.000) 2.192 ======================= Grid point 3 (4/32) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 17.711 10.225 0.000) 20.451 1.516 ( 5.673 3.275 0.000) 6.550 1.809 ( -10.371 -5.988 0.000) 11.976 1.878 ( -2.924 -1.688 0.000) 3.377 2.455 ( -0.266 -0.154 0.000) 0.308 2.462 ( 4.722 2.726 0.000) 5.452 2.653 ( 3.950 2.281 0.000) 4.562 2.683 ( 7.628 4.404 0.000) 8.808 2.706 ( 1.076 0.621 0.000) 1.242 2.830 ( 0.036 0.021 0.000) 0.042 2.969 ( -8.122 -4.689 0.000) 9.378 2.998 ( 2.292 1.324 0.000) 2.647 3.204 ( -4.606 -2.659 0.000) 5.319 3.411 ( 0.594 0.343 0.000) 0.686 3.442 ( 1.156 0.667 0.000) 1.335 3.566 ( 1.906 1.101 0.000) 2.201 3.574 ( -10.020 -5.785 0.000) 11.570 3.748 ( 1.137 0.656 0.000) 1.312 3.758 ( -1.675 -0.967 0.000) 1.934 3.896 ( 0.846 0.489 0.000) 0.977 4.004 ( 3.011 1.738 0.000) 3.477 4.009 ( -3.109 -1.795 0.000) 3.590 4.048 ( -4.082 -2.356 0.000) 4.713 4.287 ( -6.980 -4.030 0.000) 8.060 4.311 ( 3.691 2.131 0.000) 4.262 4.395 ( -0.794 -0.458 0.000) 0.916 4.550 ( 3.576 2.064 0.000) 4.129 4.572 ( 0.833 0.481 0.000) 0.962 4.635 ( 3.475 2.006 0.000) 4.012 4.646 ( 1.790 1.034 0.000) 2.067 4.732 ( -1.410 -0.814 0.000) 1.628 4.795 ( -8.349 -4.820 0.000) 9.641 4.924 ( 0.458 0.264 0.000) 0.529 5.156 ( -0.471 -0.272 0.000) 0.544 5.171 ( -1.346 -0.777 0.000) 1.554 5.238 ( 1.821 1.051 0.000) 2.103 5.288 ( 0.727 0.419 0.000) 0.839 5.292 ( 0.144 0.083 0.000) 0.166 5.311 ( 2.075 1.198 0.000) 2.396 5.396 ( 2.858 1.650 0.000) 3.300 5.430 ( 5.962 3.442 0.000) 6.884 5.574 ( -6.151 -3.551 0.000) 7.103 5.650 ( 6.418 3.705 0.000) 7.411 5.658 ( -0.546 -0.315 0.000) 0.630 5.798 ( 1.026 0.593 0.000) 1.185 5.880 ( -0.302 -0.174 0.000) 0.349 5.955 ( 4.316 2.492 0.000) 4.983 5.972 ( -2.591 -1.496 0.000) 2.991 6.022 ( -3.466 -2.001 0.000) 4.002 6.132 ( 0.001 0.001 0.000) 0.002 6.144 ( 0.209 0.121 0.000) 0.241 6.187 ( -4.345 -2.509 0.000) 5.017 6.336 ( 1.675 0.967 0.000) 1.934 6.362 ( -0.402 -0.232 0.000) 0.464 6.413 ( 2.021 1.167 0.000) 2.334 6.536 ( -1.985 -1.146 0.000) 2.292 6.731 ( 0.832 0.480 0.000) 0.960 6.891 ( -0.887 -0.512 0.000) 1.024 6.905 ( 2.291 1.323 0.000) 2.645 6.933 ( 1.626 0.939 0.000) 1.877 6.974 ( 3.688 2.129 0.000) 4.259 7.101 ( -3.130 -1.807 0.000) 3.614 7.174 ( -5.898 -3.405 0.000) 6.811 7.243 ( -5.772 -3.333 0.000) 6.665 7.413 ( 1.213 0.700 0.000) 1.400 7.502 ( 2.299 1.328 0.000) 2.655 7.577 ( -3.801 -2.194 0.000) 4.389 7.729 ( -0.640 -0.370 0.000) 0.739 7.774 ( 1.075 0.621 0.000) 1.242 8.054 ( 3.503 2.022 0.000) 4.045 8.253 ( -0.265 -0.153 0.000) 0.306 8.310 ( 0.454 0.262 0.000) 0.524 8.339 ( 8.121 4.689 0.000) 9.378 8.346 ( 4.040 2.332 0.000) 4.665 8.485 ( 3.182 1.837 0.000) 3.675 8.571 ( 0.280 0.162 0.000) 0.324 8.785 ( 6.444 3.720 0.000) 7.441 8.825 ( 5.063 2.923 0.000) 5.846 8.888 ( -2.416 -1.395 0.000) 2.789 8.988 ( -0.207 -0.119 0.000) 0.239 9.031 ( -3.653 -2.109 0.000) 4.218 9.068 ( 0.294 0.170 0.000) 0.339 9.087 ( -8.706 -5.026 0.000) 10.052 9.150 ( -0.799 -0.461 0.000) 0.923 9.417 ( -0.165 -0.096 0.000) 0.191 9.766 ( -2.950 -1.703 0.000) 3.406 10.704 ( -0.518 -0.299 0.000) 0.598 11.521 ( -0.798 -0.461 0.000) 0.922 11.553 ( -3.609 -2.084 0.000) 4.168 11.712 ( 3.888 2.245 0.000) 4.489 11.960 ( -10.526 -6.077 0.000) 12.155 13.505 ( 4.065 2.347 0.000) 4.693 13.592 ( -3.710 -2.142 0.000) 4.284 16.109 ( -2.028 -1.171 0.000) 2.342 16.346 ( 0.058 0.034 0.000) 0.067 16.406 ( 0.016 0.009 0.000) 0.018 16.507 ( 0.570 0.329 0.000) 0.658 16.827 ( -0.491 -0.283 0.000) 0.567 16.870 ( -0.590 -0.341 0.000) 0.681 16.957 ( -0.822 -0.475 0.000) 0.949 17.166 ( 1.176 0.679 0.000) 1.358 17.336 ( -1.233 -0.712 0.000) 1.424 17.590 ( 2.829 1.633 0.000) 3.266 17.631 ( -0.448 -0.259 0.000) 0.517 17.895 ( 3.482 2.010 0.000) 4.020 17.911 ( -1.178 -0.680 0.000) 1.360 18.109 ( -2.743 -1.584 0.000) 3.168 18.117 ( 1.621 0.936 0.000) 1.872 18.491 ( 2.716 1.568 0.000) 3.136 19.404 ( 0.054 0.031 0.000) 0.063 19.405 ( 0.029 0.017 0.000) 0.033 20.981 ( 0.776 0.448 0.000) 0.896 21.047 ( -0.678 -0.392 0.000) 0.783 21.242 ( -0.009 -0.005 0.000) 0.011 21.674 ( 0.958 0.553 0.000) 1.106 21.718 ( -0.201 -0.116 0.000) 0.233 21.750 ( -1.448 -0.836 0.000) 1.672 26.404 ( 1.849 1.067 0.000) 2.135 26.546 ( -1.731 -0.999 0.000) 1.999 26.680 ( 0.091 0.052 0.000) 0.105 26.771 ( 0.204 0.118 0.000) 0.236 28.022 ( 2.262 1.306 0.000) 2.612 28.185 ( -2.446 -1.412 0.000) 2.825 28.197 ( 2.831 1.635 0.000) 3.269 28.404 ( -2.639 -1.524 0.000) 3.048 34.652 ( 1.575 0.909 0.000) 1.819 35.244 ( 6.164 3.559 0.000) 7.117 35.606 ( -4.911 -2.835 0.000) 5.671 36.072 ( 0.630 0.364 0.000) 0.728 37.094 ( 0.189 0.109 0.000) 0.219 37.138 ( 0.505 0.291 0.000) 0.583 37.561 ( -0.220 -0.127 0.000) 0.254 37.800 ( -1.655 -0.955 0.000) 1.911 38.067 ( 0.218 0.126 0.000) 0.252 38.312 ( 4.397 2.539 0.000) 5.078 38.527 ( -0.527 -0.304 0.000) 0.609 38.542 ( -3.543 -2.046 0.000) 4.091 38.697 ( -0.238 -0.137 0.000) 0.275 39.756 ( -0.229 -0.132 0.000) 0.264 40.120 ( 1.167 0.674 0.000) 1.347 40.733 ( -0.871 -0.503 0.000) 1.006 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 13.136 22.752 0.000) 26.272 1.118 ( 15.525 26.890 0.000) 31.050 1.801 ( 22.185 38.425 0.000) 44.369 2.003 ( -3.326 -5.762 0.000) 6.653 2.029 ( -2.281 -3.951 0.000) 4.562 2.446 ( 1.765 3.058 0.000) 3.531 2.480 ( 3.986 6.905 0.000) 7.973 2.582 ( -2.418 -4.187 0.000) 4.835 2.721 ( -0.498 -0.862 0.000) 0.995 2.989 ( -5.244 -9.083 0.000) 10.488 3.021 ( -1.839 -3.185 0.000) 3.678 3.058 ( -3.901 -6.757 0.000) 7.802 3.233 ( 2.330 4.036 0.000) 4.660 3.524 ( -4.184 -7.246 0.000) 8.368 3.642 ( -1.219 -2.112 0.000) 2.438 3.680 ( -7.205 -12.479 0.000) 14.410 3.696 ( 0.909 1.575 0.000) 1.818 3.750 ( -3.574 -6.190 0.000) 7.147 3.753 ( -0.837 -1.450 0.000) 1.675 3.874 ( 2.834 4.909 0.000) 5.669 3.976 ( 2.428 4.206 0.000) 4.856 4.034 ( 3.003 5.202 0.000) 6.007 4.161 ( -2.506 -4.340 0.000) 5.011 4.307 ( -4.186 -7.251 0.000) 8.372 4.348 ( 0.243 0.421 0.000) 0.486 4.398 ( -4.331 -7.501 0.000) 8.662 4.530 ( -0.092 -0.159 0.000) 0.183 4.583 ( 0.663 1.148 0.000) 1.326 4.609 ( -0.452 -0.783 0.000) 0.904 4.623 ( -1.401 -2.427 0.000) 2.802 4.836 ( 0.738 1.278 0.000) 1.476 4.857 ( -4.133 -7.158 0.000) 8.266 4.945 ( 1.282 2.220 0.000) 2.564 5.085 ( 3.157 5.468 0.000) 6.314 5.143 ( 0.820 1.421 0.000) 1.641 5.169 ( 2.595 4.495 0.000) 5.190 5.213 ( 2.798 4.846 0.000) 5.595 5.224 ( -0.304 -0.526 0.000) 0.607 5.253 ( 5.085 8.808 0.000) 10.170 5.299 ( 0.610 1.057 0.000) 1.221 5.387 ( 5.988 10.371 0.000) 11.976 5.422 ( -3.088 -5.349 0.000) 6.177 5.564 ( 5.837 10.111 0.000) 11.675 5.712 ( -1.311 -2.271 0.000) 2.622 5.765 ( 0.667 1.155 0.000) 1.334 5.843 ( -3.572 -6.186 0.000) 7.143 5.975 ( -4.079 -7.065 0.000) 8.158 6.080 ( -0.027 -0.047 0.000) 0.054 6.087 ( 1.183 2.049 0.000) 2.366 6.206 ( -2.571 -4.453 0.000) 5.142 6.215 ( 2.005 3.472 0.000) 4.009 6.317 ( 1.735 3.005 0.000) 3.470 6.327 ( -2.015 -3.490 0.000) 4.030 6.330 ( -1.458 -2.525 0.000) 2.916 6.337 ( -1.814 -3.142 0.000) 3.628 6.589 ( 1.696 2.937 0.000) 3.391 6.640 ( -0.217 -0.375 0.000) 0.433 6.856 ( -1.250 -2.165 0.000) 2.500 6.900 ( 0.334 0.578 0.000) 0.667 7.032 ( -5.810 -10.063 0.000) 11.620 7.051 ( -3.930 -6.806 0.000) 7.859 7.221 ( -2.049 -3.549 0.000) 4.098 7.333 ( -1.102 -1.908 0.000) 2.204 7.347 ( -0.631 -1.094 0.000) 1.263 7.414 ( -2.407 -4.170 0.000) 4.815 7.490 ( -0.180 -0.312 0.000) 0.361 7.611 ( 1.438 2.490 0.000) 2.875 7.754 ( 2.444 4.234 0.000) 4.889 7.807 ( 0.472 0.818 0.000) 0.945 7.856 ( 4.454 7.715 0.000) 8.908 7.970 ( 3.956 6.852 0.000) 7.911 8.108 ( 5.434 9.412 0.000) 10.868 8.200 ( 2.850 4.937 0.000) 5.701 8.386 ( 3.204 5.550 0.000) 6.408 8.400 ( 1.085 1.879 0.000) 2.169 8.448 ( 0.114 0.198 0.000) 0.229 8.598 ( 4.496 7.788 0.000) 8.993 8.610 ( 4.053 7.020 0.000) 8.106 8.896 ( 0.262 0.453 0.000) 0.524 9.029 ( -0.513 -0.889 0.000) 1.026 9.053 ( -0.098 -0.170 0.000) 0.196 9.136 ( -1.500 -2.598 0.000) 3.000 9.173 ( -0.349 -0.604 0.000) 0.698 9.371 ( -6.323 -10.952 0.000) 12.647 9.484 ( -1.807 -3.130 0.000) 3.614 9.882 ( -1.094 -1.894 0.000) 2.187 10.752 ( -2.600 -4.504 0.000) 5.201 11.579 ( -1.625 -2.814 0.000) 3.250 11.653 ( 0.009 0.015 0.000) 0.018 11.722 ( -4.167 -7.218 0.000) 8.334 12.334 ( -8.267 -14.319 0.000) 16.534 13.396 ( 2.067 3.581 0.000) 4.135 13.675 ( -1.365 -2.365 0.000) 2.731 16.205 ( -2.388 -4.136 0.000) 4.776 16.336 ( -0.485 -0.840 0.000) 0.970 16.386 ( -1.130 -1.958 0.000) 2.260 16.492 ( 1.649 2.856 0.000) 3.298 16.845 ( -0.300 -0.519 0.000) 0.599 16.889 ( -0.085 -0.148 0.000) 0.171 17.017 ( 1.626 2.817 0.000) 3.252 17.085 ( -0.658 -1.139 0.000) 1.315 17.391 ( -2.726 -4.722 0.000) 5.452 17.513 ( 1.829 3.167 0.000) 3.657 17.652 ( -1.962 -3.398 0.000) 3.924 17.801 ( 2.771 4.799 0.000) 5.541 17.939 ( 0.345 0.597 0.000) 0.689 18.022 ( 2.401 4.158 0.000) 4.801 18.208 ( 0.288 0.498 0.000) 0.575 18.333 ( 2.950 5.110 0.000) 5.901 19.401 ( 0.086 0.149 0.000) 0.172 19.404 ( 0.022 0.038 0.000) 0.044 20.953 ( 0.593 1.027 0.000) 1.185 21.070 ( -0.450 -0.780 0.000) 0.900 21.242 ( -0.013 -0.022 0.000) 0.025 21.645 ( 0.531 0.920 0.000) 1.062 21.729 ( -0.291 -0.504 0.000) 0.582 21.805 ( -1.226 -2.123 0.000) 2.451 26.339 ( 1.378 2.386 0.000) 2.756 26.602 ( -1.043 -1.807 0.000) 2.087 26.676 ( 0.113 0.195 0.000) 0.225 26.764 ( 0.091 0.157 0.000) 0.182 27.946 ( 1.531 2.652 0.000) 3.062 28.096 ( 2.078 3.599 0.000) 4.156 28.271 ( -1.791 -3.103 0.000) 3.583 28.495 ( -1.839 -3.185 0.000) 3.678 34.578 ( 2.188 3.789 0.000) 4.375 35.024 ( 4.431 7.675 0.000) 8.862 35.755 ( -2.795 -4.842 0.000) 5.591 36.042 ( 0.946 1.638 0.000) 1.892 37.086 ( 0.324 0.561 0.000) 0.647 37.109 ( 0.722 1.250 0.000) 1.444 37.576 ( -0.301 -0.522 0.000) 0.603 37.873 ( -2.318 -4.014 0.000) 4.635 38.057 ( 0.324 0.561 0.000) 0.648 38.158 ( 3.135 5.430 0.000) 6.270 38.551 ( -0.861 -1.491 0.000) 1.721 38.653 ( -2.043 -3.538 0.000) 4.086 38.709 ( -0.330 -0.571 0.000) 0.659 39.787 ( 1.031 1.785 0.000) 2.062 40.050 ( 0.450 0.780 0.000) 0.900 40.775 ( -1.169 -2.026 0.000) 2.339 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 15.117 17.592 0.000) 23.195 1.554 ( 7.242 21.506 0.000) 22.692 1.883 ( -5.440 -4.915 0.000) 7.331 1.958 ( -4.537 -0.028 0.000) 4.537 2.258 ( 12.561 -1.311 0.000) 12.629 2.457 ( -0.715 -0.732 0.000) 1.023 2.607 ( 4.782 3.899 0.000) 6.170 2.674 ( 0.088 2.423 0.000) 2.425 2.706 ( 4.964 9.812 0.000) 10.996 2.837 ( -4.250 -4.943 0.000) 6.518 2.959 ( 0.621 -3.384 0.000) 3.441 2.982 ( 0.704 -5.255 0.000) 5.302 3.225 ( -3.478 -5.202 0.000) 6.258 3.378 ( -9.067 -13.960 0.000) 16.646 3.446 ( 0.009 1.383 0.000) 1.383 3.542 ( -4.968 -18.925 0.000) 19.566 3.638 ( -1.910 8.084 0.000) 8.307 3.759 ( 3.031 2.153 0.000) 3.718 3.796 ( 0.057 6.720 0.000) 6.720 3.966 ( 3.678 2.323 0.000) 4.351 4.003 ( -5.638 7.550 0.000) 9.423 4.060 ( -1.349 1.809 0.000) 2.256 4.106 ( -9.996 -7.647 0.000) 12.585 4.211 ( 8.879 -3.685 0.000) 9.613 4.238 ( 0.259 -15.131 0.000) 15.134 4.378 ( 1.904 2.733 0.000) 3.331 4.487 ( -0.976 -3.525 0.000) 3.658 4.574 ( -1.147 -1.330 0.000) 1.756 4.613 ( 1.283 0.814 0.000) 1.519 4.631 ( 2.181 1.160 0.000) 2.470 4.781 ( -3.574 2.312 0.000) 4.257 4.879 ( 3.443 -1.546 0.000) 3.774 4.884 ( -5.913 -4.215 0.000) 7.261 5.130 ( 0.514 -3.370 0.000) 3.409 5.193 ( -1.884 2.561 0.000) 3.179 5.213 ( 6.945 1.297 0.000) 7.065 5.248 ( 2.533 -0.864 0.000) 2.676 5.298 ( -1.682 3.260 0.000) 3.668 5.307 ( -0.499 0.490 0.000) 0.700 5.340 ( 1.832 1.804 0.000) 2.571 5.400 ( 2.506 2.457 0.000) 3.509 5.626 ( -5.670 -6.986 0.000) 8.998 5.632 ( 6.656 12.855 0.000) 14.476 5.669 ( -1.274 -2.273 0.000) 2.606 5.771 ( 0.547 -0.268 0.000) 0.609 5.856 ( -0.742 -4.474 0.000) 4.535 5.880 ( 8.095 6.480 0.000) 10.369 6.044 ( -3.324 2.916 0.000) 4.422 6.093 ( -3.158 -1.167 0.000) 3.367 6.120 ( 0.104 -2.570 0.000) 2.573 6.186 ( -5.410 2.356 0.000) 5.900 6.303 ( -4.516 4.186 0.000) 6.158 6.304 ( 2.264 -1.394 0.000) 2.658 6.330 ( 2.147 -2.054 0.000) 2.971 6.435 ( 3.975 6.572 0.000) 7.681 6.588 ( -2.875 5.583 0.000) 6.280 6.732 ( 3.929 0.349 0.000) 3.945 6.843 ( -0.346 -1.271 0.000) 1.318 6.884 ( -0.006 -2.819 0.000) 2.819 6.945 ( 3.097 3.513 0.000) 4.683 6.957 ( -2.113 -2.106 0.000) 2.983 7.121 ( -4.721 -3.229 0.000) 5.720 7.240 ( -5.936 -3.628 0.000) 6.957 7.307 ( -5.506 -4.656 0.000) 7.211 7.356 ( 3.172 -4.210 0.000) 5.271 7.493 ( 0.819 1.425 0.000) 1.644 7.624 ( -2.163 -0.237 0.000) 2.176 7.804 ( -4.038 5.681 0.000) 6.970 7.822 ( -0.868 7.172 0.000) 7.224 8.001 ( 5.966 3.777 0.000) 7.061 8.150 ( 11.985 1.314 0.000) 12.057 8.245 ( 0.687 0.539 0.000) 0.874 8.284 ( 6.247 3.685 0.000) 7.253 8.380 ( -3.265 2.421 0.000) 4.064 8.472 ( 1.592 3.855 0.000) 4.171 8.528 ( 5.907 2.211 0.000) 6.307 8.726 ( 5.213 -0.494 0.000) 5.237 8.736 ( 4.401 5.488 0.000) 7.035 8.889 ( -0.545 -1.829 0.000) 1.908 9.012 ( -1.534 0.748 0.000) 1.707 9.048 ( -0.044 -1.537 0.000) 1.538 9.074 ( -2.288 -2.021 0.000) 3.052 9.114 ( -8.586 -15.046 0.000) 17.323 9.154 ( -0.766 -1.258 0.000) 1.473 9.474 ( 0.129 5.673 0.000) 5.675 9.846 ( -4.373 1.417 0.000) 4.597 10.674 ( -0.553 -5.194 0.000) 5.223 11.540 ( -1.252 0.037 0.000) 1.252 11.587 ( -4.330 -5.159 0.000) 6.735 11.667 ( 2.171 0.095 0.000) 2.173 12.050 ( -10.079 -11.733 0.000) 15.467 13.469 ( 3.043 2.851 0.000) 4.170 13.619 ( -2.465 -2.830 0.000) 3.753 16.126 ( -2.511 -3.355 0.000) 4.191 16.321 ( 0.395 -2.027 0.000) 2.065 16.358 ( 1.022 -3.595 0.000) 3.738 16.536 ( 0.117 3.153 0.000) 3.155 16.836 ( -0.498 0.043 0.000) 0.500 16.871 ( -0.740 -1.380 0.000) 1.566 17.017 ( -3.963 3.535 0.000) 5.311 17.116 ( 4.411 -1.550 0.000) 4.676 17.315 ( -0.908 -4.642 0.000) 4.730 17.591 ( -0.255 -4.732 0.000) 4.739 17.603 ( 2.463 6.993 0.000) 7.414 17.915 ( 2.819 8.469 0.000) 8.926 17.926 ( -1.539 -1.135 0.000) 1.913 18.091 ( 2.433 1.607 0.000) 2.916 18.186 ( -4.403 1.912 0.000) 4.800 18.433 ( 4.841 1.224 0.000) 4.993 19.404 ( 0.075 0.102 0.000) 0.127 19.405 ( 0.027 0.033 0.000) 0.042 20.975 ( 0.825 1.149 0.000) 1.415 21.052 ( -0.703 -0.990 0.000) 1.214 21.242 ( -0.011 -0.014 0.000) 0.018 21.667 ( 0.905 1.109 0.000) 1.431 21.720 ( -0.252 -0.315 0.000) 0.403 21.762 ( -1.514 -1.886 0.000) 2.419 26.390 ( 1.923 2.532 0.000) 3.180 26.558 ( -1.754 -2.348 0.000) 2.931 26.680 ( 0.109 0.156 0.000) 0.190 26.770 ( 0.223 0.364 0.000) 0.427 28.005 ( 2.267 2.867 0.000) 3.655 28.175 ( 2.930 3.821 0.000) 4.815 28.204 ( -2.495 -3.168 0.000) 4.033 28.424 ( -2.695 -3.533 0.000) 4.443 34.649 ( 1.757 3.489 0.000) 3.907 35.187 ( 6.410 7.091 0.000) 9.559 35.639 ( -4.570 -6.391 0.000) 7.857 36.072 ( 0.654 1.479 0.000) 1.617 37.097 ( 0.145 0.746 0.000) 0.760 37.129 ( 0.732 0.325 0.000) 0.801 37.572 ( -0.336 0.726 0.000) 0.800 37.793 ( -1.760 -4.890 0.000) 5.198 38.068 ( 0.225 0.562 0.000) 0.605 38.274 ( 4.420 5.232 0.000) 6.849 38.525 ( -0.502 -1.333 0.000) 1.424 38.572 ( -3.347 -3.966 0.000) 5.190 38.699 ( -0.280 -0.448 0.000) 0.528 39.811 ( -1.928 4.831 0.000) 5.201 40.074 ( 2.712 -1.692 0.000) 3.197 40.738 ( -1.024 -1.600 0.000) 1.899 ======================= Grid point 10 (7/32) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -1.868 3.236 0.000) 3.737 1.703 ( -9.066 15.702 0.000) 18.132 1.734 ( -0.790 1.368 0.000) 1.580 1.911 ( -2.541 4.401 0.000) 5.081 2.405 ( 4.010 -6.945 0.000) 8.019 2.446 ( 0.369 -0.639 0.000) 0.738 2.561 ( 6.413 -11.108 0.000) 12.827 2.684 ( -0.491 0.850 0.000) 0.981 2.791 ( 3.111 -5.388 0.000) 6.221 2.835 ( -3.683 6.379 0.000) 7.366 2.912 ( -0.842 1.459 0.000) 1.684 3.011 ( 0.574 -0.995 0.000) 1.149 3.126 ( 2.178 -3.773 0.000) 4.357 3.302 ( 6.791 -11.762 0.000) 13.582 3.337 ( 7.298 -12.641 0.000) 14.596 3.479 ( -1.334 2.310 0.000) 2.667 3.685 ( -5.620 9.734 0.000) 11.240 3.780 ( -2.358 4.084 0.000) 4.715 3.838 ( -3.467 6.004 0.000) 6.933 3.981 ( -3.341 5.786 0.000) 6.681 3.989 ( 2.386 -4.133 0.000) 4.772 4.021 ( 0.425 -0.737 0.000) 0.851 4.054 ( -3.064 5.307 0.000) 6.128 4.149 ( 5.078 -8.796 0.000) 10.157 4.288 ( 3.234 -5.601 0.000) 6.467 4.393 ( -0.866 1.501 0.000) 1.733 4.474 ( 2.876 -4.981 0.000) 5.751 4.559 ( 1.146 -1.985 0.000) 2.292 4.632 ( 0.844 -1.461 0.000) 1.687 4.694 ( 0.326 -0.564 0.000) 0.651 4.757 ( -2.212 3.832 0.000) 4.424 4.760 ( -0.660 1.143 0.000) 1.319 4.900 ( 0.884 -1.531 0.000) 1.768 5.113 ( 2.624 -4.545 0.000) 5.248 5.187 ( -1.604 2.777 0.000) 3.207 5.264 ( 1.004 -1.740 0.000) 2.009 5.278 ( -1.056 1.829 0.000) 2.112 5.298 ( 1.611 -2.790 0.000) 3.222 5.304 ( -0.169 0.292 0.000) 0.337 5.401 ( 0.316 -0.547 0.000) 0.631 5.428 ( 2.418 -4.187 0.000) 4.835 5.484 ( 0.325 -0.562 0.000) 0.649 5.631 ( 3.207 -5.554 0.000) 6.413 5.768 ( 0.187 -0.324 0.000) 0.374 5.768 ( -4.373 7.575 0.000) 8.746 5.842 ( 1.322 -2.289 0.000) 2.644 6.006 ( -2.531 4.384 0.000) 5.062 6.027 ( -0.052 0.090 0.000) 0.104 6.038 ( -2.403 4.162 0.000) 4.806 6.155 ( -0.918 1.590 0.000) 1.837 6.170 ( -1.976 3.422 0.000) 3.951 6.236 ( -3.227 5.589 0.000) 6.453 6.314 ( 1.926 -3.337 0.000) 3.853 6.341 ( 1.039 -1.800 0.000) 2.078 6.542 ( -6.137 10.630 0.000) 12.274 6.561 ( -1.868 3.235 0.000) 3.736 6.726 ( 0.787 -1.363 0.000) 1.574 6.852 ( 2.228 -3.859 0.000) 4.456 6.912 ( 0.232 -0.402 0.000) 0.464 6.978 ( -1.984 3.436 0.000) 3.968 7.022 ( -1.441 2.497 0.000) 2.883 7.031 ( 1.173 -2.032 0.000) 2.347 7.147 ( 0.263 -0.456 0.000) 0.526 7.205 ( 0.472 -0.818 0.000) 0.945 7.363 ( 3.049 -5.280 0.000) 6.097 7.528 ( -0.109 0.189 0.000) 0.219 7.573 ( -0.824 1.428 0.000) 1.648 7.796 ( -4.203 7.280 0.000) 8.406 7.850 ( -3.886 6.730 0.000) 7.771 8.079 ( -0.428 0.741 0.000) 0.856 8.230 ( 1.277 -2.212 0.000) 2.554 8.303 ( 0.528 -0.915 0.000) 1.057 8.334 ( 3.155 -5.465 0.000) 6.310 8.372 ( -0.335 0.581 0.000) 0.671 8.523 ( -1.343 2.326 0.000) 2.686 8.588 ( -1.245 2.157 0.000) 2.491 8.787 ( 3.665 -6.348 0.000) 7.330 8.832 ( 0.330 -0.571 0.000) 0.659 8.843 ( 0.756 -1.309 0.000) 1.512 8.915 ( 5.678 -9.834 0.000) 11.356 9.000 ( -0.345 0.598 0.000) 0.690 9.017 ( -0.755 1.307 0.000) 1.510 9.064 ( 0.368 -0.637 0.000) 0.735 9.137 ( 0.484 -0.839 0.000) 0.969 9.537 ( -5.703 9.879 0.000) 11.407 9.791 ( -1.836 3.181 0.000) 3.673 10.647 ( 2.931 -5.076 0.000) 5.861 11.522 ( 0.632 -1.094 0.000) 1.263 11.534 ( -1.103 1.911 0.000) 2.207 11.713 ( 1.698 -2.941 0.000) 3.396 11.873 ( 1.098 -1.902 0.000) 2.196 13.536 ( 0.326 -0.564 0.000) 0.652 13.557 ( 0.021 -0.037 0.000) 0.042 16.086 ( 0.720 -1.248 0.000) 1.441 16.315 ( 1.395 -2.417 0.000) 2.791 16.350 ( 2.244 -3.886 0.000) 4.488 16.552 ( -1.520 2.632 0.000) 3.040 16.831 ( -0.363 0.629 0.000) 0.726 16.857 ( 0.482 -0.835 0.000) 0.964 16.999 ( -2.406 4.167 0.000) 4.811 17.148 ( 1.339 -2.320 0.000) 2.679 17.285 ( 2.037 -3.527 0.000) 4.073 17.566 ( 2.660 -4.607 0.000) 5.319 17.670 ( -3.280 5.680 0.000) 6.559 17.896 ( 0.653 -1.132 0.000) 1.307 18.001 ( -4.009 6.945 0.000) 8.019 18.120 ( 0.291 -0.504 0.000) 0.582 18.136 ( -2.112 3.658 0.000) 4.224 18.483 ( 1.277 -2.212 0.000) 2.554 19.405 ( -0.018 0.031 0.000) 0.036 19.405 ( -0.006 0.010 0.000) 0.011 20.991 ( -0.367 0.636 0.000) 0.735 21.037 ( 0.342 -0.593 0.000) 0.685 21.242 ( 0.002 -0.003 0.000) 0.004 21.685 ( -0.305 0.529 0.000) 0.610 21.717 ( 0.042 -0.072 0.000) 0.084 21.734 ( 0.418 -0.724 0.000) 0.836 26.427 ( -0.729 1.263 0.000) 1.458 26.523 ( 0.726 -1.257 0.000) 1.451 26.681 ( -0.033 0.056 0.000) 0.065 26.774 ( -0.105 0.182 0.000) 0.210 28.049 ( -0.773 1.339 0.000) 1.547 28.156 ( 0.823 -1.426 0.000) 1.646 28.231 ( -1.076 1.864 0.000) 2.152 28.372 ( 1.038 -1.798 0.000) 2.076 34.682 ( -1.104 1.913 0.000) 2.209 35.303 ( -1.409 2.441 0.000) 2.819 35.542 ( 2.040 -3.533 0.000) 4.079 36.085 ( -0.485 0.840 0.000) 0.970 37.102 ( -0.378 0.655 0.000) 0.756 37.137 ( 0.249 -0.432 0.000) 0.499 37.575 ( -0.933 1.617 0.000) 1.867 37.750 ( 2.237 -3.875 0.000) 4.474 38.072 ( -0.204 0.353 0.000) 0.408 38.356 ( -1.114 1.930 0.000) 2.229 38.505 ( 0.959 -1.662 0.000) 1.919 38.514 ( 0.452 -0.783 0.000) 0.904 38.694 ( 0.108 -0.186 0.000) 0.215 39.817 ( -3.437 5.954 0.000) 6.875 40.091 ( 2.063 -3.573 0.000) 4.126 40.721 ( 0.372 -0.645 0.000) 0.744 ======================= Grid point 17 (8/32) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 7.671 13.286 0.000) 15.342 1.786 ( -3.335 -5.776 0.000) 6.669 1.964 ( 10.824 18.748 0.000) 21.648 1.974 ( 0.385 0.666 0.000) 0.769 2.218 ( 0.794 1.375 0.000) 1.588 2.442 ( 0.002 0.004 0.000) 0.004 2.459 ( -9.957 -17.246 0.000) 19.914 2.674 ( 1.798 3.114 0.000) 3.595 2.742 ( -2.843 -4.925 0.000) 5.687 2.935 ( 1.003 1.737 0.000) 2.005 2.940 ( 0.360 0.623 0.000) 0.719 2.945 ( 3.423 5.929 0.000) 6.847 3.103 ( -3.443 -5.963 0.000) 6.886 3.149 ( -4.564 -7.905 0.000) 9.128 3.211 ( -7.437 -12.881 0.000) 14.874 3.502 ( 1.506 2.608 0.000) 3.012 3.833 ( 5.521 9.562 0.000) 11.042 3.844 ( 3.550 6.149 0.000) 7.100 3.905 ( 2.081 3.605 0.000) 4.163 3.918 ( -3.727 -6.455 0.000) 7.454 3.996 ( -1.057 -1.831 0.000) 2.114 4.033 ( -4.158 -7.201 0.000) 8.315 4.053 ( -0.459 -0.795 0.000) 0.918 4.130 ( 1.980 3.430 0.000) 3.961 4.185 ( 0.438 0.759 0.000) 0.876 4.417 ( 0.495 0.857 0.000) 0.989 4.431 ( -0.962 -1.665 0.000) 1.923 4.532 ( -1.326 -2.297 0.000) 2.652 4.613 ( -0.167 -0.290 0.000) 0.335 4.671 ( 1.976 3.422 0.000) 3.952 4.777 ( -3.531 -6.117 0.000) 7.063 4.850 ( 1.528 2.647 0.000) 3.056 4.864 ( 0.960 1.664 0.000) 1.921 5.046 ( -2.504 -4.338 0.000) 5.009 5.229 ( 0.014 0.024 0.000) 0.027 5.233 ( 0.231 0.401 0.000) 0.463 5.243 ( 1.251 2.167 0.000) 2.503 5.301 ( -1.576 -2.731 0.000) 3.153 5.307 ( -0.062 -0.108 0.000) 0.125 5.381 ( 0.693 1.201 0.000) 1.387 5.405 ( -0.210 -0.363 0.000) 0.419 5.510 ( -4.751 -8.229 0.000) 9.502 5.539 ( -0.727 -1.258 0.000) 1.453 5.779 ( 0.499 0.864 0.000) 0.997 5.814 ( -0.646 -1.119 0.000) 1.292 5.861 ( 4.982 8.628 0.000) 9.963 6.001 ( 3.316 5.744 0.000) 6.632 6.071 ( -0.402 -0.696 0.000) 0.804 6.071 ( -1.157 -2.003 0.000) 2.313 6.200 ( 4.656 8.065 0.000) 9.313 6.224 ( 0.361 0.626 0.000) 0.723 6.238 ( -1.186 -2.053 0.000) 2.371 6.308 ( -0.924 -1.600 0.000) 1.847 6.318 ( -1.389 -2.405 0.000) 2.777 6.563 ( 1.087 1.883 0.000) 2.175 6.709 ( 4.618 7.998 0.000) 9.235 6.738 ( -0.451 -0.781 0.000) 0.902 6.790 ( -2.304 -3.991 0.000) 4.608 6.834 ( 1.449 2.509 0.000) 2.897 7.046 ( -2.358 -4.085 0.000) 4.717 7.046 ( 3.855 6.677 0.000) 7.710 7.047 ( 4.341 7.519 0.000) 8.683 7.167 ( -2.645 -4.581 0.000) 5.290 7.201 ( -3.718 -6.439 0.000) 7.436 7.267 ( -2.590 -4.485 0.000) 5.179 7.522 ( 1.331 2.306 0.000) 2.663 7.591 ( -1.839 -3.186 0.000) 3.679 7.919 ( 2.704 4.684 0.000) 5.408 7.942 ( 2.234 3.869 0.000) 4.468 8.082 ( 2.894 5.013 0.000) 5.789 8.198 ( -2.403 -4.163 0.000) 4.807 8.198 ( 2.685 4.650 0.000) 5.369 8.323 ( -3.836 -6.644 0.000) 7.672 8.374 ( 2.432 4.212 0.000) 4.864 8.573 ( 3.970 6.876 0.000) 7.939 8.613 ( 2.461 4.263 0.000) 4.922 8.668 ( -1.756 -3.041 0.000) 3.512 8.805 ( 1.122 1.944 0.000) 2.244 8.826 ( -8.217 -14.231 0.000) 16.433 8.841 ( -1.568 -2.715 0.000) 3.135 9.013 ( -0.461 -0.799 0.000) 0.923 9.039 ( 0.622 1.077 0.000) 1.243 9.050 ( -0.423 -0.733 0.000) 0.847 9.127 ( -0.782 -1.355 0.000) 1.564 9.649 ( 6.134 10.624 0.000) 12.267 9.834 ( -2.270 -3.932 0.000) 4.540 10.581 ( -1.987 -3.441 0.000) 3.974 11.512 ( -1.344 -2.327 0.000) 2.687 11.571 ( 1.690 2.928 0.000) 3.380 11.655 ( -0.939 -1.626 0.000) 1.877 11.866 ( -3.653 -6.328 0.000) 7.307 13.518 ( 1.365 2.363 0.000) 2.729 13.567 ( -1.491 -2.583 0.000) 2.983 16.071 ( -1.119 -1.938 0.000) 2.237 16.292 ( -0.451 -0.781 0.000) 0.901 16.305 ( -0.965 -1.671 0.000) 1.930 16.578 ( 0.684 1.185 0.000) 1.368 16.840 ( 0.122 0.211 0.000) 0.243 16.847 ( -0.482 -0.834 0.000) 0.963 17.070 ( 0.578 1.001 0.000) 1.156 17.098 ( 0.195 0.338 0.000) 0.391 17.246 ( -1.245 -2.156 0.000) 2.489 17.517 ( -1.432 -2.480 0.000) 2.863 17.740 ( 3.951 6.844 0.000) 7.902 17.876 ( -2.354 -4.077 0.000) 4.707 18.074 ( 4.326 7.493 0.000) 8.652 18.112 ( 0.346 0.600 0.000) 0.693 18.190 ( -1.316 -2.279 0.000) 2.631 18.447 ( 0.256 0.444 0.000) 0.512 19.405 ( 0.011 0.019 0.000) 0.022 19.405 ( 0.025 0.043 0.000) 0.049 20.999 ( 0.756 1.309 0.000) 1.511 21.030 ( -0.717 -1.241 0.000) 1.433 21.242 ( -0.003 -0.006 0.000) 0.007 21.691 ( 0.808 1.400 0.000) 1.617 21.716 ( -0.075 -0.129 0.000) 0.149 21.727 ( -0.998 -1.729 0.000) 1.996 26.442 ( 1.625 2.815 0.000) 3.250 26.508 ( -1.600 -2.771 0.000) 3.200 26.682 ( 0.044 0.076 0.000) 0.088 26.776 ( 0.124 0.215 0.000) 0.249 28.064 ( 1.868 3.236 0.000) 3.737 28.141 ( -1.945 -3.368 0.000) 3.889 28.253 ( 2.428 4.206 0.000) 4.856 28.350 ( -2.356 -4.080 0.000) 4.712 34.704 ( 1.066 1.847 0.000) 2.133 35.327 ( 4.344 7.524 0.000) 8.688 35.503 ( -4.385 -7.594 0.000) 8.769 36.094 ( 0.421 0.729 0.000) 0.842 37.112 ( 0.445 0.772 0.000) 0.891 37.129 ( -0.199 -0.345 0.000) 0.399 37.603 ( 1.464 2.536 0.000) 2.929 37.697 ( -2.694 -4.666 0.000) 5.387 38.077 ( 0.170 0.294 0.000) 0.339 38.375 ( 3.016 5.224 0.000) 6.032 38.488 ( -2.696 -4.670 0.000) 5.392 38.506 ( -0.342 -0.593 0.000) 0.684 38.692 ( -0.123 -0.214 0.000) 0.247 39.910 ( 2.761 4.782 0.000) 5.522 40.025 ( -1.796 -3.110 0.000) 3.591 40.714 ( -0.438 -0.759 0.000) 0.877 ======================= Grid point 55 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -0.000 0.000 27.761) 27.761 0.551 ( -0.000 0.000 27.761) 27.761 1.047 ( 0.000 0.000 52.850) 52.850 2.255 ( 0.000 0.000 4.322) 4.322 2.255 ( 0.000 0.000 4.322) 4.322 2.267 ( 0.000 0.000 2.053) 2.053 2.267 ( 0.000 0.000 2.053) 2.053 2.809 ( 0.000 -0.000 6.499) 6.499 2.843 ( 0.000 0.000 4.084) 4.084 2.972 ( 0.000 0.000 -8.543) 8.543 2.972 ( -0.000 0.000 -8.543) 8.543 3.260 ( -0.000 0.000 1.461) 1.461 3.260 ( -0.000 0.000 1.461) 1.461 3.418 ( 0.000 0.000 -13.489) 13.489 3.418 ( 0.000 0.000 -13.489) 13.489 3.800 ( -0.000 0.000 4.850) 4.850 3.800 ( 0.000 0.000 4.850) 4.850 3.874 ( 0.000 0.000 5.298) 5.298 3.988 ( 0.000 -0.000 -8.960) 8.960 4.040 ( 0.000 0.000 -5.505) 5.505 4.042 ( 0.000 0.000 14.760) 14.760 4.042 ( 0.000 0.000 14.760) 14.760 4.107 ( 0.000 -0.000 -16.152) 16.152 4.289 ( 0.000 0.000 -0.967) 0.967 4.289 ( -0.000 0.000 -0.967) 0.967 4.380 ( 0.000 0.000 -10.653) 10.653 4.397 ( 0.000 0.000 -1.103) 1.103 4.664 ( 0.000 -0.000 4.064) 4.064 4.702 ( 0.000 -0.000 -4.373) 4.373 4.702 ( 0.000 -0.000 -4.373) 4.373 4.837 ( 0.000 0.000 2.476) 2.476 4.845 ( 0.000 0.000 -5.194) 5.194 4.845 ( 0.000 0.000 -5.194) 5.194 4.966 ( -0.000 -0.000 8.074) 8.074 5.106 ( 0.000 0.000 3.663) 3.663 5.106 ( -0.000 0.000 3.663) 3.663 5.115 ( 0.000 0.000 10.771) 10.771 5.248 ( 0.000 0.000 0.790) 0.790 5.248 ( 0.000 -0.000 0.790) 0.790 5.440 ( 0.000 0.000 10.661) 10.661 5.440 ( 0.000 0.000 10.661) 10.661 5.457 ( 0.000 0.000 5.966) 5.966 5.526 ( 0.000 0.000 -9.149) 9.149 5.739 ( 0.000 0.000 -1.539) 1.539 5.905 ( 0.000 -0.000 -3.018) 3.018 5.905 ( -0.000 0.000 -3.018) 3.018 6.046 ( 0.000 -0.000 -3.455) 3.455 6.097 ( 0.000 0.000 6.994) 6.994 6.097 ( 0.000 0.000 6.994) 6.994 6.181 ( 0.000 0.000 6.100) 6.100 6.269 ( 0.000 0.000 1.775) 1.775 6.269 ( -0.000 0.000 1.775) 1.775 6.460 ( 0.000 0.000 3.786) 3.786 6.460 ( 0.000 0.000 3.786) 3.786 6.539 ( 0.000 0.000 -0.669) 0.669 6.539 ( -0.000 0.000 -0.669) 0.669 6.758 ( 0.000 -0.000 -6.207) 6.207 6.907 ( 0.000 0.000 -1.266) 1.266 7.060 ( -0.000 -0.000 5.543) 5.543 7.087 ( -0.000 0.000 -5.436) 5.436 7.087 ( 0.000 0.000 -5.436) 5.436 7.289 ( 0.000 -0.000 -5.828) 5.828 7.289 ( 0.000 0.000 -5.828) 5.828 7.315 ( 0.000 -0.000 0.144) 0.144 7.337 ( 0.000 0.000 -13.111) 13.111 7.508 ( 0.000 0.000 -8.100) 8.100 7.508 ( 0.000 0.000 -8.100) 8.100 7.592 ( 0.000 0.000 -2.621) 2.621 7.639 ( 0.000 0.000 -11.262) 11.262 7.639 ( 0.000 0.000 -11.262) 11.262 7.869 ( 0.000 0.000 2.726) 2.726 7.869 ( -0.000 0.000 2.726) 2.726 8.250 ( 0.000 0.000 -2.825) 2.825 8.250 ( 0.000 -0.000 -2.825) 2.825 8.438 ( 0.000 0.000 -1.174) 1.174 8.468 ( 0.000 0.000 -0.467) 0.467 8.504 ( 0.000 -0.000 4.711) 4.711 8.506 ( 0.000 0.000 3.566) 3.566 8.506 ( 0.000 -0.000 3.566) 3.566 9.085 ( -0.000 0.000 -0.034) 0.034 9.085 ( 0.000 0.000 -0.034) 0.034 9.284 ( 0.000 0.000 9.452) 9.452 9.284 ( 0.000 0.000 9.452) 9.452 9.677 ( -0.000 0.000 11.566) 11.566 9.677 ( 0.000 0.000 11.566) 11.566 9.964 ( 0.000 -0.000 -2.598) 2.598 10.770 ( 0.000 0.000 -0.122) 0.122 10.856 ( 0.000 -0.000 0.314) 0.314 11.566 ( -0.000 0.000 -9.214) 9.214 11.566 ( -0.000 0.000 -9.214) 9.214 13.318 ( 0.000 0.000 0.291) 0.291 13.318 ( 0.000 0.000 0.291) 0.291 13.600 ( 0.000 0.000 -1.847) 1.847 16.302 ( 0.000 0.000 -0.074) 0.074 16.302 ( 0.000 0.000 -0.074) 0.074 16.415 ( 0.000 0.000 -0.050) 0.050 16.415 ( -0.000 0.000 -0.050) 0.050 16.860 ( -0.000 0.000 0.119) 0.119 16.860 ( 0.000 0.000 0.119) 0.119 16.956 ( -0.000 0.000 -0.051) 0.051 16.956 ( 0.000 0.000 -0.051) 0.051 17.518 ( 0.000 0.000 0.840) 0.840 17.518 ( -0.000 0.000 0.840) 0.840 17.712 ( -0.000 0.000 -0.675) 0.675 17.712 ( 0.000 0.000 -0.675) 0.675 17.883 ( 0.000 0.000 -1.374) 1.374 17.883 ( -0.000 0.000 -1.374) 1.374 18.210 ( 0.000 0.000 1.403) 1.403 18.210 ( -0.000 0.000 1.403) 1.403 19.497 ( 0.000 -0.000 9.999) 9.999 20.435 ( -0.000 0.000 4.065) 4.065 20.805 ( -0.000 0.000 -12.086) 12.086 21.026 ( 0.000 0.000 -5.619) 5.619 21.468 ( 0.000 -0.000 0.912) 0.912 21.676 ( 0.000 -0.000 4.086) 4.086 21.738 ( -0.000 -0.000 -0.303) 0.303 21.997 ( 0.000 0.000 1.078) 1.078 26.290 ( 0.000 -0.000 -0.035) 0.035 26.632 ( 0.000 0.000 0.015) 0.015 26.675 ( 0.000 0.000 0.279) 0.279 26.762 ( 0.000 0.000 -0.396) 0.396 27.897 ( 0.000 0.000 0.424) 0.424 28.018 ( 0.000 0.000 -0.510) 0.510 28.376 ( 0.000 0.000 0.233) 0.233 28.556 ( 0.000 -0.000 -0.203) 0.203 34.495 ( 0.000 0.000 -0.131) 0.131 34.495 ( 0.000 -0.000 -0.131) 0.131 35.837 ( 0.000 0.000 -0.564) 0.564 35.837 ( -0.000 0.000 -0.564) 0.564 37.090 ( -0.000 0.000 1.421) 1.421 37.090 ( 0.000 0.000 1.421) 1.421 37.575 ( 0.000 -0.000 -1.770) 1.770 37.575 ( 0.000 -0.000 -1.770) 1.770 38.075 ( 0.000 0.000 2.933) 2.933 38.075 ( 0.000 -0.000 2.933) 2.933 38.544 ( 0.000 0.000 -3.914) 3.914 38.544 ( 0.000 -0.000 -3.914) 3.914 38.754 ( 0.000 0.000 2.983) 2.983 38.754 ( 0.000 0.000 2.983) 2.983 39.992 ( 0.000 0.000 -3.454) 3.454 39.992 ( -0.000 0.000 -3.454) 3.454 ======================= Grid point 56 (10/32) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 16.157 9.328 20.931) 28.039 0.873 ( 23.173 13.379 17.576) 32.014 1.444 ( 32.370 18.689 32.968) 49.840 2.165 ( -5.431 -3.135 6.540) 9.061 2.186 ( -3.334 -1.925 7.726) 8.632 2.369 ( 5.809 3.354 0.213) 6.711 2.373 ( 6.637 3.832 -0.597) 7.687 2.724 ( -8.210 -4.740 3.433) 10.083 2.774 ( -2.487 -1.436 2.344) 3.707 2.956 ( -2.819 -1.627 -6.620) 7.377 2.972 ( -2.859 -1.651 -9.661) 10.210 3.183 ( -4.758 -2.747 0.135) 5.496 3.238 ( 1.463 0.845 1.714) 2.407 3.459 ( 1.863 1.076 -8.596) 8.861 3.486 ( 3.342 1.929 -10.860) 11.525 3.688 ( -7.528 -4.346 0.795) 8.728 3.777 ( -1.208 -0.698 3.527) 3.793 3.867 ( -7.974 -4.604 -3.710) 9.927 3.895 ( -2.961 -1.709 -2.716) 4.367 3.961 ( -1.523 -0.879 7.708) 7.906 4.013 ( -0.663 -0.383 4.618) 4.681 4.054 ( 0.342 0.198 8.714) 8.723 4.190 ( 5.915 3.415 1.789) 7.061 4.326 ( -3.605 -2.081 -4.504) 6.133 4.345 ( 3.198 1.847 -0.148) 3.696 4.445 ( 7.635 4.408 -4.231) 9.778 4.471 ( 5.212 3.009 0.533) 6.042 4.557 ( -7.500 -4.330 -0.893) 8.706 4.674 ( -3.229 -1.864 2.295) 4.378 4.698 ( -2.238 -1.292 -1.568) 3.023 4.788 ( 1.536 0.887 -3.240) 3.694 4.844 ( 1.457 0.841 -1.447) 2.219 4.884 ( 4.886 2.821 -3.438) 6.607 5.024 ( -6.688 -3.862 4.311) 8.845 5.102 ( 7.984 4.610 2.852) 9.651 5.136 ( 0.405 0.234 1.062) 1.160 5.148 ( 1.088 0.628 0.034) 1.257 5.253 ( 1.342 0.775 3.633) 3.949 5.313 ( 5.062 2.923 8.984) 10.718 5.377 ( 0.649 0.375 6.177) 6.222 5.410 ( -0.759 -0.438 8.771) 8.814 5.486 ( 0.199 0.115 6.275) 6.280 5.494 ( -2.873 -1.659 -1.060) 3.483 5.730 ( -0.929 -0.536 -1.401) 1.765 5.811 ( -5.662 -3.269 1.666) 6.747 5.890 ( -1.466 -0.846 -2.376) 2.917 6.028 ( -1.287 -0.743 -3.372) 3.685 6.073 ( -3.015 -1.740 3.948) 5.263 6.100 ( 0.232 0.134 4.718) 4.725 6.192 ( 2.126 1.227 2.334) 3.387 6.228 ( -1.000 -0.577 1.191) 1.659 6.295 ( 1.343 0.775 1.897) 2.450 6.402 ( -1.601 -0.924 3.922) 4.336 6.439 ( -1.478 -0.853 4.913) 5.201 6.489 ( -3.684 -2.127 4.927) 6.509 6.578 ( 0.842 0.486 -2.257) 2.457 6.659 ( -13.636 -7.873 0.141) 15.746 6.842 ( -5.856 -3.381 -4.902) 8.351 6.976 ( -0.752 -0.434 -3.348) 3.459 7.038 ( 6.152 3.552 -5.906) 9.238 7.131 ( -5.776 -3.335 -6.475) 9.295 7.155 ( -5.183 -2.993 -4.391) 7.423 7.227 ( -5.178 -2.990 -5.479) 8.110 7.321 ( 0.661 0.381 -5.579) 5.631 7.377 ( 0.300 0.173 -8.602) 8.609 7.500 ( -6.211 -3.586 -2.147) 7.486 7.549 ( 2.669 1.541 -6.991) 7.640 7.618 ( 3.581 2.067 -7.972) 8.980 7.665 ( 6.364 3.674 -8.725) 11.407 7.784 ( 9.662 5.578 -6.962) 13.150 7.858 ( -0.051 -0.029 1.796) 1.797 7.935 ( 6.315 3.646 2.720) 7.783 8.030 ( -1.583 -0.914 0.055) 1.829 8.315 ( 5.104 2.947 -3.972) 7.107 8.367 ( -1.001 -0.578 1.417) 1.828 8.453 ( 0.977 0.564 2.017) 2.311 8.531 ( 3.358 1.939 3.740) 5.387 8.572 ( 5.171 2.985 3.157) 6.754 8.774 ( 4.163 2.404 -7.123) 8.593 9.071 ( -1.112 -0.642 -1.006) 1.631 9.086 ( 0.010 0.006 0.091) 0.092 9.265 ( -1.677 -0.968 8.253) 8.478 9.277 ( -0.601 -0.347 9.163) 9.190 9.618 ( -4.333 -2.502 13.146) 14.066 9.647 ( -2.099 -1.212 13.004) 13.228 10.055 ( 0.034 0.020 8.180) 8.181 10.820 ( -3.030 -1.749 0.529) 3.538 11.250 ( 22.489 12.984 -26.655) 37.213 11.536 ( -2.489 -1.437 -9.027) 9.473 11.568 ( 0.343 0.198 -9.053) 9.062 12.926 ( -27.710 -15.998 16.634) 36.062 13.348 ( 2.570 1.484 0.188) 2.974 13.570 ( -0.055 -0.032 -9.354) 9.354 16.263 ( -3.233 -1.866 -0.120) 3.735 16.319 ( 0.547 0.316 -1.520) 1.646 16.412 ( -0.247 -0.143 -0.069) 0.293 16.442 ( 2.024 1.169 -0.176) 2.344 16.856 ( -0.381 -0.220 0.267) 0.515 16.880 ( 1.299 0.750 0.127) 1.505 16.971 ( 0.898 0.519 -0.336) 1.090 17.026 ( 3.827 2.209 -3.324) 5.529 17.474 ( -3.442 -1.987 0.969) 4.091 17.504 ( -0.532 -0.307 1.021) 1.191 17.687 ( -2.106 -1.216 -0.783) 2.555 17.716 ( 1.045 0.604 -1.800) 2.168 17.906 ( 1.550 0.895 -1.188) 2.148 17.940 ( 4.490 2.592 -1.270) 5.338 18.210 ( -0.348 -0.201 1.273) 1.335 18.270 ( 5.051 2.916 1.203) 5.955 19.501 ( 0.301 0.174 10.178) 10.184 19.973 ( -23.039 -13.302 30.355) 40.363 20.813 ( 0.726 0.419 -12.022) 12.051 21.015 ( -0.940 -0.543 -6.191) 6.286 21.334 ( -4.567 -2.637 6.510) 8.378 21.682 ( 0.497 0.287 4.047) 4.087 21.726 ( -0.612 -0.353 -0.760) 1.038 21.887 ( -3.768 -2.175 4.106) 5.982 26.307 ( 1.533 0.885 -0.054) 1.771 26.618 ( -1.032 -0.596 -0.319) 1.233 26.676 ( 0.119 0.068 0.259) 0.293 26.759 ( -0.185 -0.107 -0.423) 0.473 27.916 ( 1.729 0.998 0.467) 2.051 28.043 ( 2.246 1.297 -0.598) 2.661 28.333 ( -2.822 -1.629 1.445) 3.565 28.524 ( -2.372 -1.370 -0.896) 2.882 34.524 ( 2.553 1.474 -0.175) 2.953 34.809 ( 12.999 7.505 -7.950) 16.985 35.807 ( -2.755 -1.591 -0.669) 3.251 35.952 ( 4.717 2.723 -4.589) 7.122 37.094 ( 0.401 0.231 1.500) 1.570 37.114 ( 1.553 0.896 2.338) 2.947 37.567 ( -0.672 -0.388 -1.801) 1.961 37.809 ( 3.780 2.183 -9.949) 10.865 38.077 ( 0.219 0.126 2.749) 2.761 38.119 ( 3.983 2.300 3.315) 5.670 38.533 ( -0.881 -0.509 -3.660) 3.799 38.735 ( -1.624 -0.938 3.412) 3.894 38.756 ( 0.206 0.119 3.610) 3.618 39.257 ( 32.696 18.877 -41.358) 55.999 39.994 ( 0.343 0.198 -4.363) 4.381 40.155 ( 14.774 8.530 -18.806) 25.391 ======================= Grid point 57 (11/32) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 17.441 10.070 14.290) 24.694 1.353 ( 19.085 11.019 11.347) 24.787 2.020 ( -3.957 -2.285 5.120) 6.863 2.089 ( -1.467 -0.847 9.462) 9.612 2.168 ( 20.404 11.780 10.669) 25.863 2.496 ( 5.951 3.436 0.977) 6.940 2.518 ( 5.913 3.414 2.949) 7.438 2.562 ( -4.962 -2.865 2.802) 6.378 2.731 ( -0.919 -0.530 -3.547) 3.702 2.833 ( -5.553 -3.206 -6.254) 8.957 2.907 ( -2.569 -1.483 -5.149) 5.942 3.117 ( -1.032 -0.596 1.473) 1.895 3.291 ( 0.758 0.438 0.580) 1.050 3.418 ( -5.620 -3.245 -1.904) 6.764 3.501 ( -0.326 -0.188 -6.284) 6.295 3.627 ( 1.429 0.825 -3.947) 4.278 3.657 ( -10.567 -6.101 -0.490) 12.211 3.771 ( -2.961 -1.710 -3.389) 4.814 3.779 ( -1.615 -0.932 2.701) 3.282 3.905 ( -3.809 -2.199 4.473) 6.273 4.058 ( 1.736 1.002 8.948) 9.170 4.083 ( 2.264 1.307 5.423) 6.020 4.170 ( -8.278 -4.779 -1.131) 9.625 4.301 ( -4.270 -2.465 1.464) 5.143 4.375 ( 7.076 4.085 5.625) 9.920 4.490 ( 0.446 0.257 -2.943) 2.987 4.522 ( 0.786 0.454 1.602) 1.841 4.556 ( -8.250 -4.763 -2.619) 9.880 4.580 ( 1.860 1.074 -0.652) 2.244 4.631 ( 0.353 0.204 1.128) 1.200 4.843 ( -2.918 -1.685 3.884) 5.142 4.896 ( 3.887 2.244 -1.152) 4.634 4.916 ( 2.337 1.349 0.060) 2.699 5.008 ( 5.584 3.224 -4.265) 7.731 5.134 ( -1.217 -0.703 -3.112) 3.414 5.158 ( 1.170 0.675 1.482) 2.005 5.255 ( 3.318 1.916 1.278) 4.039 5.280 ( 1.425 0.823 1.873) 2.493 5.375 ( -5.037 -2.908 3.344) 6.709 5.379 ( 2.076 1.199 4.791) 5.357 5.451 ( 2.976 1.718 4.156) 5.393 5.506 ( 5.804 3.351 6.408) 9.273 5.574 ( 7.272 4.198 2.729) 8.829 5.697 ( -2.284 -1.319 -0.894) 2.784 5.767 ( 3.300 1.905 -0.189) 3.815 5.855 ( 0.234 0.135 2.980) 2.992 5.970 ( -6.354 -3.668 2.763) 7.840 6.011 ( -0.979 -0.565 -4.676) 4.811 6.111 ( -0.881 -0.509 -0.951) 1.393 6.183 ( -4.795 -2.768 0.152) 5.538 6.189 ( -5.950 -3.435 0.643) 6.901 6.217 ( -3.856 -2.226 -0.510) 4.481 6.365 ( -0.918 -0.530 4.719) 4.837 6.394 ( 2.479 1.431 2.038) 3.513 6.440 ( 0.384 0.222 4.535) 4.557 6.506 ( -1.560 -0.901 -0.972) 2.046 6.720 ( 6.948 4.011 -1.965) 8.260 6.754 ( -1.587 -0.916 -3.103) 3.603 6.921 ( -5.777 -3.335 -3.025) 7.325 6.933 ( -4.042 -2.333 -1.577) 4.926 7.021 ( -5.677 -3.278 -2.233) 6.926 7.128 ( -2.808 -1.621 -4.335) 5.413 7.206 ( 1.664 0.961 -7.932) 8.161 7.311 ( -0.980 -0.566 -7.402) 7.488 7.374 ( -4.578 -2.643 -2.697) 5.935 7.401 ( 1.313 0.758 -3.815) 4.105 7.597 ( 0.101 0.059 -2.966) 2.969 7.637 ( 0.733 0.423 -9.478) 9.516 7.800 ( -0.576 -0.333 1.479) 1.622 7.851 ( 6.765 3.906 -5.733) 9.690 8.035 ( 9.257 5.344 -8.850) 13.877 8.080 ( 4.484 2.589 -8.039) 9.562 8.124 ( 10.123 5.844 0.815) 11.717 8.329 ( -2.035 -1.175 -1.171) 2.625 8.425 ( 4.480 2.587 -4.601) 6.923 8.490 ( 2.606 1.504 3.482) 4.602 8.637 ( 5.638 3.255 1.133) 6.608 8.689 ( 4.725 2.728 0.305) 5.464 8.802 ( -0.813 -0.470 -6.901) 6.964 9.029 ( -3.109 -1.795 -2.600) 4.432 9.083 ( -0.246 -0.142 0.460) 0.540 9.205 ( -3.621 -2.091 6.233) 7.506 9.258 ( -1.230 -0.710 7.546) 7.678 9.515 ( -3.734 -2.156 18.682) 19.173 9.601 ( -2.026 -1.170 15.891) 16.062 10.012 ( -3.324 -1.919 14.221) 14.730 10.751 ( -2.674 -1.544 1.085) 3.272 11.453 ( -1.259 -0.727 -11.836) 11.925 11.507 ( 1.483 0.856 -10.729) 10.865 11.589 ( 1.453 0.839 -8.170) 8.340 12.362 ( -23.512 -13.575 7.438) 28.150 13.416 ( 3.494 2.017 -0.309) 4.046 13.572 ( -0.312 -0.180 -7.636) 7.645 16.179 ( -4.217 -2.435 -0.220) 4.874 16.324 ( 0.067 0.039 -1.723) 1.724 16.407 ( -0.163 -0.094 -0.020) 0.189 16.484 ( 1.683 0.971 0.023) 1.943 16.846 ( -0.541 -0.312 0.543) 0.828 16.891 ( -0.409 -0.236 0.391) 0.613 16.971 ( -0.927 -0.535 -0.803) 1.338 17.096 ( 2.903 1.676 -2.412) 4.130 17.399 ( -3.114 -1.798 1.249) 3.807 17.528 ( 2.900 1.674 1.279) 3.584 17.642 ( -1.706 -0.985 -1.026) 2.221 17.771 ( 3.951 2.281 -2.658) 5.279 17.925 ( -0.075 -0.043 -0.798) 0.803 18.041 ( 4.290 2.477 -1.010) 5.056 18.181 ( -2.414 -1.394 0.937) 2.941 18.396 ( 5.897 3.405 0.653) 6.841 19.510 ( 0.580 0.335 10.770) 10.791 19.675 ( -7.301 -4.215 22.696) 24.211 20.835 ( 1.299 0.750 -11.764) 11.859 20.987 ( -1.580 -0.912 -7.604) 7.820 21.283 ( -1.131 -0.653 3.663) 3.889 21.697 ( 0.898 0.518 3.900) 4.035 21.714 ( -0.494 -0.285 -1.088) 1.228 21.825 ( -2.412 -1.392 2.811) 3.957 26.351 ( 2.477 1.430 -0.111) 2.863 26.585 ( -2.006 -1.158 -0.542) 2.379 26.679 ( 0.182 0.105 0.233) 0.314 26.759 ( 0.171 0.099 -0.530) 0.566 27.967 ( 2.903 1.676 0.572) 3.401 28.109 ( 3.685 2.128 -0.821) 4.334 28.264 ( -3.478 -2.008 1.114) 4.167 28.460 ( -3.473 -2.005 -1.484) 4.275 34.591 ( 3.345 1.931 -0.276) 3.872 35.042 ( 9.870 5.698 -2.804) 11.737 35.719 ( -5.385 -3.109 -0.916) 6.285 36.022 ( 2.252 1.300 -2.392) 3.533 37.105 ( 0.514 0.297 1.685) 1.787 37.148 ( 1.459 0.842 2.995) 3.436 37.551 ( -0.708 -0.409 -1.882) 2.052 37.803 ( -2.211 -1.276 -5.406) 5.978 38.083 ( 0.246 0.142 2.287) 2.305 38.234 ( 6.264 3.616 4.340) 8.435 38.514 ( -0.736 -0.425 -2.846) 2.971 38.684 ( -3.115 -1.798 4.965) 6.131 38.758 ( -0.009 -0.005 4.930) 4.930 39.575 ( 4.720 2.725 -18.920) 19.689 40.011 ( 1.219 0.704 -6.590) 6.739 40.435 ( 8.395 4.847 -24.638) 26.476 ======================= Grid point 58 (12/32) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 8.942 5.163 6.535) 12.220 1.663 ( 12.102 6.987 10.927) 17.739 1.904 ( -6.623 -3.824 7.710) 10.859 1.958 ( -6.460 -3.730 8.249) 11.122 2.403 ( 2.308 1.333 -1.987) 3.324 2.526 ( 2.283 1.318 3.428) 4.324 2.571 ( 1.869 1.079 -6.404) 6.758 2.652 ( 2.063 1.191 -4.023) 4.675 2.704 ( -3.699 -2.135 -1.148) 4.422 2.836 ( -0.476 -0.275 -1.870) 1.950 2.886 ( 4.262 2.461 2.692) 5.610 3.139 ( 2.689 1.553 5.148) 6.012 3.234 ( -3.489 -2.015 -0.541) 4.065 3.330 ( -2.712 -1.566 -0.762) 3.223 3.427 ( -4.639 -2.678 -4.342) 6.896 3.567 ( 3.096 1.787 1.740) 3.976 3.661 ( -2.019 -1.165 -1.249) 2.644 3.695 ( -0.001 -0.000 5.195) 5.195 3.795 ( 0.311 0.179 -0.346) 0.498 3.857 ( -1.024 -0.591 -1.011) 1.555 3.998 ( -1.842 -1.063 -1.678) 2.709 4.064 ( -3.577 -2.065 6.348) 7.574 4.113 ( 2.197 1.268 6.210) 6.708 4.241 ( -4.069 -2.349 -0.517) 4.727 4.370 ( -1.947 -1.124 1.937) 2.968 4.424 ( -2.089 -1.206 1.889) 3.064 4.555 ( 1.342 0.775 -1.354) 2.057 4.606 ( 2.970 1.715 2.313) 4.137 4.617 ( 4.268 2.464 -0.374) 4.942 4.683 ( 4.433 2.559 4.233) 6.642 4.796 ( -1.354 -0.781 4.458) 4.724 4.861 ( -7.045 -4.067 6.460) 10.387 4.955 ( 0.774 0.447 2.851) 2.988 5.090 ( 1.246 0.719 -6.708) 6.861 5.139 ( 1.445 0.834 -1.578) 2.297 5.173 ( 2.807 1.621 -4.155) 5.270 5.238 ( -5.079 -2.932 -0.781) 5.916 5.269 ( -1.835 -1.059 1.584) 2.645 5.394 ( 6.141 3.546 -0.547) 7.112 5.423 ( 0.540 0.312 0.955) 1.141 5.489 ( 0.084 0.049 6.971) 6.971 5.543 ( -1.192 -0.688 -2.887) 3.199 5.658 ( -1.174 -0.678 -0.132) 1.362 5.719 ( 7.190 4.151 5.045) 9.715 5.834 ( 0.380 0.219 4.837) 4.857 5.860 ( -2.302 -1.329 -1.734) 3.173 5.939 ( -2.236 -1.291 -2.242) 3.420 5.967 ( 1.639 0.946 -0.380) 1.930 6.040 ( -3.449 -1.991 -0.937) 4.091 6.096 ( 2.328 1.344 -1.840) 3.258 6.156 ( -2.159 -1.247 0.906) 2.653 6.167 ( -0.401 -0.231 1.494) 1.564 6.358 ( 0.906 0.523 1.794) 2.077 6.411 ( -0.542 -0.313 4.542) 4.584 6.434 ( -0.536 -0.310 1.313) 1.452 6.551 ( 0.819 0.473 1.614) 1.871 6.709 ( 1.388 0.802 -2.325) 2.824 6.831 ( -1.787 -1.032 -6.413) 6.737 6.842 ( -2.346 -1.355 -5.000) 5.686 6.907 ( 4.806 2.775 -2.089) 5.930 6.949 ( -1.460 -0.843 -3.029) 3.466 7.115 ( 0.066 0.038 -1.851) 1.853 7.155 ( -2.665 -1.539 0.852) 3.193 7.278 ( -4.089 -2.361 2.559) 5.371 7.321 ( 1.862 1.075 -8.098) 8.379 7.440 ( 1.384 0.799 -5.888) 6.101 7.529 ( -4.247 -2.452 -4.038) 6.353 7.672 ( 1.267 0.732 -9.395) 9.509 7.777 ( -0.754 -0.435 3.925) 4.021 7.974 ( 3.343 1.930 -6.728) 7.756 8.143 ( 3.462 1.999 -10.867) 11.579 8.208 ( 3.439 1.986 -10.660) 11.376 8.224 ( -1.638 -0.946 -5.025) 5.369 8.387 ( 6.986 4.033 3.077) 8.634 8.509 ( 2.543 1.468 1.616) 3.352 8.549 ( 3.047 1.759 -1.623) 3.875 8.703 ( -0.391 -0.226 -4.579) 4.601 8.737 ( -4.647 -2.683 -9.872) 11.236 8.780 ( 3.854 2.225 -2.285) 5.003 8.950 ( -3.096 -1.787 -1.228) 3.780 9.071 ( -0.842 -0.486 2.344) 2.538 9.153 ( -0.633 -0.365 6.345) 6.387 9.224 ( -1.499 -0.866 5.288) 5.564 9.490 ( 0.562 0.325 25.491) 25.500 9.570 ( -0.579 -0.334 16.968) 16.981 9.930 ( -3.236 -1.868 14.636) 15.105 10.722 ( -0.269 -0.155 1.862) 1.888 11.414 ( -1.208 -0.698 -9.306) 9.410 11.513 ( -0.569 -0.329 -4.539) 4.587 11.651 ( 4.893 2.825 -6.142) 8.345 11.947 ( -13.913 -8.032 -1.840) 16.170 13.489 ( 3.080 1.778 -1.863) 4.015 13.548 ( -1.918 -1.107 -3.711) 4.321 16.106 ( -2.041 -1.178 -0.279) 2.373 16.325 ( 0.028 0.016 -1.890) 1.890 16.406 ( 0.028 0.016 0.020) 0.038 16.510 ( 0.629 0.363 0.210) 0.756 16.834 ( -0.452 -0.261 0.707) 0.879 16.877 ( -0.492 -0.284 0.738) 0.932 16.948 ( -0.797 -0.460 -0.828) 1.238 17.144 ( 1.279 0.739 -2.069) 2.543 17.351 ( -1.178 -0.680 1.461) 1.997 17.593 ( 1.578 0.911 -0.063) 1.823 17.626 ( 0.576 0.332 -0.218) 0.699 17.864 ( 3.575 2.064 -2.580) 4.868 17.908 ( -0.983 -0.568 -0.343) 1.186 18.097 ( -0.366 -0.212 -0.595) 0.730 18.126 ( -0.784 -0.453 0.387) 0.985 18.492 ( 2.546 1.470 0.128) 2.943 19.525 ( 0.651 0.376 11.801) 11.825 19.582 ( -2.089 -1.206 16.567) 16.742 20.864 ( 1.054 0.609 -11.245) 11.311 20.954 ( -1.207 -0.697 -9.109) 9.215 21.269 ( -0.277 -0.160 2.559) 2.579 21.706 ( -0.197 -0.114 -1.115) 1.138 21.718 ( 0.805 0.465 3.581) 3.700 21.783 ( -1.320 -0.762 2.857) 3.238 26.402 ( 1.813 1.047 -0.193) 2.102 26.541 ( -1.678 -0.969 -0.464) 1.993 26.682 ( 0.089 0.051 0.226) 0.248 26.764 ( 0.176 0.102 -0.637) 0.669 28.029 ( 2.300 1.328 0.680) 2.741 28.186 ( 2.750 1.588 -1.056) 3.347 28.194 ( -2.505 -1.446 0.928) 3.037 28.388 ( -2.621 -1.513 -1.579) 3.413 34.648 ( 1.550 0.895 -0.361) 1.826 35.230 ( 6.486 3.745 -1.294) 7.600 35.594 ( -5.003 -2.889 -1.139) 5.888 36.055 ( 0.800 0.462 -1.571) 1.822 37.113 ( 0.235 0.136 1.842) 1.862 37.171 ( 0.551 0.318 3.224) 3.286 37.541 ( -0.246 -0.142 -1.966) 1.987 37.758 ( -1.349 -0.779 -4.046) 4.336 38.087 ( 0.095 0.055 1.853) 1.857 38.357 ( 4.019 2.320 4.408) 6.401 38.507 ( 0.180 0.104 -1.606) 1.620 38.611 ( -3.011 -1.738 6.711) 7.559 38.757 ( -0.066 -0.038 5.801) 5.802 39.619 ( 0.556 0.321 -13.010) 13.025 40.036 ( 0.763 0.440 -8.296) 8.342 40.533 ( 1.746 1.008 -18.316) 18.427 ======================= Grid point 63 (13/32) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 10.136 17.556 17.139) 26.547 1.233 ( 13.593 23.544 11.131) 29.377 1.954 ( 14.667 25.405 13.913) 32.467 2.105 ( -2.842 -4.923 9.205) 10.819 2.117 ( -0.233 -0.404 8.911) 8.924 2.462 ( 3.381 5.856 -1.645) 6.959 2.470 ( 2.747 4.758 2.414) 6.001 2.615 ( -2.361 -4.090 3.425) 5.833 2.733 ( -1.272 -2.202 -1.743) 3.083 2.862 ( -4.090 -7.085 -9.760) 12.735 2.906 ( -2.772 -4.801 -3.523) 6.568 3.157 ( -1.172 -2.030 3.976) 4.616 3.259 ( 1.691 2.928 -1.968) 3.912 3.452 ( -0.698 -1.208 -4.728) 4.929 3.548 ( -4.184 -7.248 -1.084) 8.439 3.561 ( 1.500 2.598 -8.575) 9.085 3.700 ( -6.710 -11.623 -0.756) 13.442 3.727 ( -3.041 -5.267 -3.550) 7.041 3.903 ( 0.465 0.806 -0.835) 1.250 3.918 ( 0.107 0.186 9.877) 9.879 4.046 ( 2.048 3.547 8.018) 9.004 4.105 ( 0.862 1.493 5.141) 5.422 4.198 ( -2.371 -4.107 2.451) 5.338 4.267 ( -2.217 -3.840 -2.341) 5.014 4.347 ( -1.547 -2.679 3.977) 5.039 4.465 ( -0.308 -0.534 -0.172) 0.640 4.482 ( -1.489 -2.579 -2.283) 3.752 4.531 ( 0.738 1.279 -1.192) 1.898 4.614 ( -0.855 -1.481 1.992) 2.625 4.719 ( -0.696 -1.205 1.700) 2.197 4.803 ( 1.542 2.670 -3.811) 4.902 4.898 ( -1.607 -2.783 3.792) 4.971 4.922 ( 1.655 2.867 -1.667) 3.706 4.972 ( 2.752 4.766 -5.143) 7.533 5.150 ( 1.386 2.401 1.102) 2.984 5.163 ( -0.669 -1.158 -3.380) 3.635 5.182 ( 1.209 2.095 4.149) 4.803 5.286 ( 1.722 2.983 2.035) 4.000 5.386 ( -0.023 -0.040 7.766) 7.767 5.392 ( 1.960 3.395 5.169) 6.488 5.433 ( -1.532 -2.653 0.357) 3.084 5.468 ( 4.607 7.980 9.927) 13.544 5.557 ( 4.603 7.973 1.369) 9.308 5.697 ( -1.097 -1.899 -1.432) 2.620 5.780 ( 0.202 0.349 1.998) 2.039 5.838 ( -2.045 -3.541 0.114) 4.091 5.993 ( -3.850 -6.669 2.303) 8.037 6.025 ( -0.008 -0.013 -3.807) 3.807 6.132 ( 0.410 0.710 3.309) 3.409 6.139 ( -2.410 -4.175 -4.012) 6.272 6.257 ( 0.378 0.654 1.843) 1.992 6.321 ( 0.932 1.615 0.798) 2.028 6.348 ( -4.540 -7.864 1.735) 9.245 6.390 ( -1.658 -2.872 5.578) 6.489 6.403 ( -0.553 -0.958 5.109) 5.228 6.573 ( 1.930 3.342 -1.034) 3.996 6.604 ( -0.322 -0.557 -3.424) 3.484 6.795 ( 0.401 0.694 -3.669) 3.756 6.947 ( -1.869 -3.238 0.826) 3.829 6.989 ( -5.339 -9.248 -4.358) 11.533 7.032 ( -2.227 -3.858 -1.596) 4.732 7.135 ( -0.760 -1.317 -7.630) 7.780 7.231 ( 0.898 1.555 -7.993) 8.193 7.281 ( -0.901 -1.561 -5.972) 6.238 7.398 ( 0.593 1.027 -7.786) 7.876 7.399 ( -3.034 -5.255 -2.128) 6.430 7.597 ( 1.244 2.154 -2.428) 3.476 7.696 ( 1.432 2.481 -6.180) 6.812 7.745 ( 3.771 6.531 -10.539) 12.959 7.853 ( 1.390 2.408 2.293) 3.604 7.980 ( 5.590 9.682 -7.762) 13.610 8.005 ( 3.282 5.685 1.758) 6.796 8.075 ( 2.654 4.598 -5.569) 7.694 8.358 ( -0.677 -1.172 -2.423) 2.776 8.372 ( 1.791 3.102 -3.666) 5.125 8.505 ( 2.255 3.906 3.090) 5.467 8.573 ( 2.047 3.545 1.869) 4.500 8.671 ( 3.570 6.183 1.857) 7.377 8.797 ( -0.367 -0.636 -6.959) 6.998 9.041 ( -1.539 -2.666 -2.357) 3.878 9.085 ( -0.150 -0.260 0.388) 0.491 9.242 ( -1.127 -1.953 6.629) 7.002 9.251 ( -1.162 -2.013 8.594) 8.902 9.553 ( -2.977 -5.157 17.495) 18.481 9.599 ( -0.965 -1.672 13.871) 14.004 10.043 ( -0.581 -1.006 13.440) 13.490 10.760 ( -2.485 -4.304 0.844) 5.041 11.458 ( 3.179 5.507 -17.469) 18.590 11.493 ( -1.472 -2.549 -8.683) 9.168 11.581 ( 0.744 1.289 -8.755) 8.881 12.503 ( -14.561 -25.220 10.656) 31.010 13.396 ( 1.939 3.359 -0.047) 3.878 13.571 ( -0.037 -0.063 -8.594) 8.594 16.202 ( -2.443 -4.232 -0.264) 4.894 16.320 ( -0.262 -0.454 -1.296) 1.398 16.386 ( -1.121 -1.941 -0.066) 2.243 16.491 ( 1.745 3.023 -0.090) 3.492 16.850 ( -0.222 -0.385 0.480) 0.654 16.892 ( -0.009 -0.015 0.257) 0.258 17.009 ( 1.451 2.514 -0.716) 2.989 17.047 ( 0.230 0.399 -2.687) 2.727 17.404 ( -2.622 -4.542 1.245) 5.391 17.528 ( 1.851 3.206 1.260) 3.910 17.641 ( -2.055 -3.560 -1.091) 4.253 17.763 ( 2.794 4.840 -2.643) 6.182 17.931 ( 0.547 0.947 -0.777) 1.342 18.009 ( 2.472 4.281 -1.165) 5.079 18.217 ( 0.050 0.086 0.854) 0.860 18.343 ( 2.785 4.824 0.894) 5.641 19.507 ( 0.295 0.511 10.565) 10.582 19.724 ( -5.773 -9.998 25.254) 27.768 20.828 ( 0.693 1.200 -11.863) 11.944 20.996 ( -0.851 -1.475 -7.179) 7.378 21.291 ( -0.908 -1.572 4.238) 4.610 21.692 ( 0.471 0.816 3.956) 4.067 21.717 ( -0.312 -0.540 -1.040) 1.213 21.839 ( -1.511 -2.617 2.967) 4.235 26.338 ( 1.359 2.354 -0.092) 2.719 26.596 ( -1.040 -1.802 -0.530) 2.147 26.678 ( 0.107 0.186 0.239) 0.321 26.758 ( 0.053 0.093 -0.496) 0.507 27.952 ( 1.561 2.704 0.541) 3.169 28.089 ( 2.009 3.479 -0.754) 4.087 28.284 ( -1.953 -3.383 1.197) 4.085 28.479 ( -1.908 -3.306 -1.392) 4.063 34.575 ( 2.156 3.735 -0.247) 4.319 34.982 ( 5.748 9.956 -3.716) 12.082 35.746 ( -2.868 -4.968 -0.833) 5.797 36.010 ( 1.648 2.855 -2.857) 4.362 37.103 ( 0.394 0.682 1.656) 1.834 37.138 ( 0.825 1.430 2.840) 3.285 37.557 ( -0.319 -0.552 -1.847) 1.954 37.809 ( -1.308 -2.266 -6.084) 6.622 38.082 ( 0.167 0.288 2.374) 2.397 38.199 ( 3.477 6.022 4.139) 8.092 38.515 ( -0.651 -1.127 -3.099) 3.361 38.704 ( -1.647 -2.852 4.597) 5.655 38.756 ( 0.111 0.193 4.519) 4.525 39.556 ( 5.650 9.786 -23.580) 26.148 39.989 ( -0.229 -0.396 -5.888) 5.906 40.382 ( 6.584 11.404 -25.741) 28.913 ======================= Grid point 64 (14/32) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 11.686 15.745 10.922) 22.445 1.631 ( 8.249 18.259 7.584) 21.423 1.985 ( -5.843 -1.372 7.379) 9.512 2.026 ( -2.985 -2.726 7.502) 8.522 2.293 ( 7.300 -1.713 3.385) 8.227 2.475 ( -0.030 -3.168 2.002) 3.748 2.540 ( 1.761 0.402 -5.445) 5.737 2.659 ( -1.369 0.415 -4.657) 4.872 2.710 ( -0.683 -3.424 0.067) 3.492 2.809 ( 1.600 0.761 -2.003) 2.674 2.859 ( 4.718 4.782 0.512) 6.738 3.129 ( -0.103 -0.151 6.487) 6.489 3.266 ( -3.236 -3.544 -0.668) 4.845 3.359 ( -4.983 -5.601 -0.538) 7.516 3.427 ( -4.157 -6.216 -0.437) 7.491 3.512 ( -1.597 -12.104 -1.441) 12.293 3.618 ( 2.952 4.492 0.117) 5.377 3.672 ( 2.688 1.162 -5.633) 6.349 3.908 ( -3.770 7.178 3.952) 9.020 3.946 ( -2.832 4.321 1.988) 5.535 4.024 ( -4.891 -6.855 -2.866) 8.896 4.070 ( -0.605 -2.905 3.738) 4.773 4.126 ( -1.789 1.712 4.842) 5.439 4.217 ( -0.448 -6.300 2.306) 6.724 4.302 ( 4.647 -7.805 2.442) 9.406 4.429 ( 1.449 1.193 2.910) 3.463 4.486 ( -1.640 -3.370 0.176) 3.752 4.556 ( 4.530 1.985 0.600) 4.982 4.628 ( 2.154 0.695 1.040) 2.491 4.677 ( -3.001 2.258 3.093) 4.866 4.842 ( -1.922 1.924 4.167) 4.976 4.889 ( -0.091 -2.801 0.737) 2.898 4.926 ( 0.909 -1.094 4.097) 4.337 5.075 ( 0.976 2.193 -4.875) 5.434 5.116 ( 1.262 -2.226 -5.751) 6.295 5.160 ( -0.936 -1.280 0.397) 1.634 5.238 ( 4.809 2.273 -1.533) 5.536 5.306 ( -1.010 0.297 3.299) 3.463 5.353 ( -3.717 -1.418 0.874) 4.073 5.406 ( 0.351 -1.171 1.707) 2.100 5.450 ( 1.932 1.157 4.351) 4.899 5.580 ( -2.059 0.377 -0.485) 2.148 5.654 ( -0.436 -3.898 0.989) 4.045 5.730 ( 2.545 10.187 2.181) 10.725 5.810 ( 1.739 1.476 6.421) 6.814 5.848 ( -0.111 -3.993 -0.346) 4.009 5.900 ( 6.758 4.422 1.346) 8.187 6.006 ( -2.340 2.677 -3.040) 4.678 6.080 ( 0.037 -1.534 -2.596) 3.016 6.127 ( -2.147 0.282 1.992) 2.943 6.203 ( -5.591 1.528 0.740) 5.843 6.248 ( -5.333 1.974 -1.374) 5.850 6.344 ( 1.284 -1.269 2.631) 3.190 6.396 ( 0.135 -0.847 4.264) 4.350 6.443 ( 5.433 3.050 0.987) 6.308 6.571 ( -2.083 5.679 -1.454) 6.221 6.706 ( 2.881 -0.124 -2.441) 3.778 6.801 ( 0.743 -1.123 -2.888) 3.186 6.840 ( -0.920 -4.206 -3.759) 5.716 6.908 ( -1.176 -0.916 -3.854) 4.132 6.989 ( -3.537 3.369 -0.839) 4.957 7.082 ( 0.716 -2.823 -2.166) 3.630 7.197 ( -4.078 -3.385 -4.346) 6.854 7.274 ( 1.734 -2.451 -6.518) 7.176 7.325 ( -2.853 -2.126 1.026) 3.704 7.427 ( 1.586 1.616 -5.903) 6.323 7.592 ( -3.442 -0.730 -2.792) 4.492 7.725 ( -2.048 7.299 -8.908) 11.697 7.834 ( -1.400 3.973 0.731) 4.275 7.920 ( 4.870 3.797 -5.929) 8.561 8.116 ( 3.522 3.399 -6.901) 8.461 8.159 ( 5.046 4.009 -7.979) 10.256 8.179 ( 7.361 1.499 -4.398) 8.705 8.333 ( -0.237 1.376 -1.456) 2.017 8.429 ( 4.509 -1.879 -2.639) 5.553 8.565 ( -0.622 4.550 0.719) 4.648 8.647 ( 4.643 -1.802 -1.492) 5.199 8.740 ( -2.352 -5.306 -9.106) 10.799 8.764 ( 1.902 2.933 -0.787) 3.583 8.970 ( -2.885 -4.214 -3.089) 5.968 9.072 ( -0.690 -1.148 1.507) 2.016 9.187 ( -2.803 -0.165 7.162) 7.693 9.220 ( -0.315 -2.836 7.089) 7.642 9.466 ( -1.574 -3.464 23.291) 23.600 9.622 ( 1.345 5.919 16.018) 17.130 10.005 ( -4.587 0.558 14.472) 15.192 10.687 ( -0.210 -5.154 1.336) 5.328 11.448 ( -2.502 0.740 -8.935) 9.308 11.502 ( 1.431 -1.200 -7.248) 7.484 11.605 ( 1.819 0.530 -6.512) 6.782 12.070 ( -13.822 -16.012 0.893) 21.171 13.461 ( 2.515 2.532 -0.768) 3.651 13.558 ( -0.928 -1.258 -5.393) 5.615 16.122 ( -2.476 -3.444 -0.360) 4.257 16.307 ( 0.089 -1.539 -1.241) 1.979 16.358 ( 1.091 -3.634 -0.003) 3.795 16.537 ( 0.204 3.219 0.096) 3.227 16.843 ( -0.460 0.101 0.677) 0.825 16.877 ( -0.588 -1.301 0.568) 1.537 17.003 ( -3.654 3.221 -1.229) 5.024 17.095 ( 4.294 -1.092 -1.791) 4.779 17.330 ( -0.884 -4.509 1.501) 4.834 17.577 ( -0.448 -4.361 -1.325) 4.579 17.617 ( 2.478 6.425 1.199) 6.990 17.881 ( 3.140 8.581 -2.752) 9.543 17.924 ( -1.413 -0.674 -0.239) 1.584 18.081 ( 2.466 1.720 -0.913) 3.142 18.187 ( -4.352 1.127 0.177) 4.499 18.436 ( 4.556 0.967 0.277) 4.666 19.519 ( 0.545 0.651 11.422) 11.453 19.603 ( -2.659 -3.096 18.058) 18.514 20.856 ( 1.070 1.420 -11.456) 11.593 20.963 ( -1.250 -1.663 -8.670) 8.916 21.272 ( -0.389 -0.455 2.795) 2.859 21.708 ( -0.244 -0.280 -1.030) 1.095 21.711 ( 0.762 0.924 3.616) 3.809 21.794 ( -1.439 -1.779 2.789) 3.608 26.389 ( 1.889 2.491 -0.166) 3.131 26.553 ( -1.703 -2.284 -0.496) 2.891 26.682 ( 0.106 0.154 0.229) 0.296 26.763 ( 0.188 0.319 -0.612) 0.715 28.011 ( 2.306 2.915 0.650) 3.773 28.164 ( 2.840 3.700 -1.000) 4.770 28.214 ( -2.569 -3.256 0.971) 4.259 28.408 ( -2.688 -3.511 -1.563) 4.690 34.645 ( 1.726 3.450 -0.342) 3.873 35.169 ( 6.862 7.549 -1.649) 10.334 35.628 ( -4.657 -6.473 -1.056) 8.044 36.053 ( 0.918 1.768 -1.751) 2.652 37.116 ( 0.188 0.913 1.893) 2.111 37.160 ( 0.814 0.276 3.058) 3.176 37.552 ( -0.383 0.668 -1.949) 2.096 37.750 ( -1.362 -4.179 -4.150) 6.045 38.087 ( 0.114 0.238 1.824) 1.843 38.324 ( 4.406 5.655 5.024) 8.754 38.499 ( 0.023 -0.878 -2.062) 2.241 38.634 ( -2.922 -3.713 5.715) 7.416 38.760 ( -0.009 0.264 5.974) 5.980 39.662 ( -0.330 6.154 -14.556) 15.807 39.989 ( 2.087 -2.886 -8.276) 9.010 40.518 ( 2.438 3.383 -19.156) 19.605 ======================= Grid point 65 (15/32) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -5.300 9.179 4.958) 11.701 1.814 ( -1.510 2.615 6.525) 7.189 1.871 ( -4.302 7.451 14.317) 16.703 1.968 ( -2.316 4.012 4.815) 6.682 2.380 ( 2.023 -3.504 -1.696) 4.387 2.491 ( 3.055 -5.291 3.995) 7.300 2.512 ( 4.136 -7.164 -6.683) 10.634 2.619 ( 2.130 -3.689 -8.601) 9.599 2.643 ( 1.984 -3.437 -0.309) 3.981 2.835 ( -1.313 2.275 -4.599) 5.296 2.957 ( -2.006 3.474 5.649) 6.928 3.155 ( 0.949 -1.644 7.191) 7.438 3.182 ( 2.262 -3.919 1.581) 4.793 3.286 ( 4.946 -8.566 -0.623) 9.911 3.311 ( 0.968 -1.677 -1.804) 2.646 3.478 ( 3.886 -6.730 2.408) 8.136 3.699 ( -1.133 1.963 -5.407) 5.863 3.710 ( -4.617 7.996 2.393) 9.538 3.895 ( -1.514 2.623 -4.463) 5.393 3.932 ( -4.586 7.944 5.391) 10.640 3.963 ( 2.793 -4.838 -3.094) 6.386 4.051 ( -0.936 1.621 6.403) 6.671 4.140 ( 3.475 -6.019 0.189) 6.952 4.154 ( -1.383 2.396 5.971) 6.581 4.324 ( 2.286 -3.959 1.270) 4.745 4.424 ( -0.954 1.653 2.880) 3.455 4.474 ( 2.432 -4.213 -0.382) 4.880 4.626 ( 0.568 -0.984 -1.398) 1.801 4.638 ( 0.310 -0.537 6.794) 6.823 4.716 ( 1.076 -1.864 3.866) 4.425 4.785 ( 0.710 -1.230 2.310) 2.712 4.831 ( -2.054 3.557 5.911) 7.198 4.950 ( 0.407 -0.705 4.427) 4.501 5.051 ( 2.068 -3.582 -6.339) 7.569 5.157 ( 0.757 -1.310 -5.796) 5.990 5.178 ( -0.337 0.583 0.470) 0.822 5.236 ( -0.705 1.221 -2.189) 2.604 5.293 ( -1.817 3.147 -0.153) 3.637 5.384 ( 2.522 -4.368 -1.599) 5.291 5.389 ( 2.136 -3.699 1.397) 4.494 5.454 ( 0.923 -1.599 4.061) 4.461 5.494 ( 0.570 -0.987 1.376) 1.787 5.631 ( 2.231 -3.865 -0.929) 4.558 5.809 ( 0.307 -0.532 4.359) 4.402 5.821 ( 0.125 -0.216 -0.747) 0.787 5.867 ( -3.897 6.750 7.504) 10.819 5.967 ( -2.577 4.464 -2.436) 5.701 6.058 ( -0.678 1.175 1.116) 1.757 6.059 ( -3.963 6.863 -0.661) 7.953 6.127 ( -0.039 0.068 -1.577) 1.579 6.181 ( -2.227 3.857 -1.952) 4.862 6.182 ( -1.188 2.057 1.580) 2.853 6.361 ( 0.550 -0.953 2.971) 3.168 6.372 ( 1.364 -2.362 3.024) 4.072 6.535 ( -5.158 8.933 -0.706) 10.339 6.567 ( -0.625 1.083 0.649) 1.409 6.701 ( 1.569 -2.717 -2.500) 4.012 6.775 ( 2.333 -4.040 -6.648) 8.122 6.860 ( -1.122 1.943 -4.986) 5.468 6.938 ( -0.839 1.454 -4.795) 5.081 6.942 ( -0.896 1.551 -2.691) 3.232 7.096 ( 0.154 -0.267 -2.029) 2.052 7.156 ( 0.035 -0.060 4.739) 4.740 7.239 ( 1.167 -2.022 -0.660) 2.426 7.296 ( 1.632 -2.827 -3.254) 4.609 7.462 ( -0.535 0.926 -6.006) 6.100 7.530 ( -0.895 1.549 -3.895) 4.287 7.748 ( -3.911 6.775 -9.469) 12.283 7.833 ( -3.579 6.199 3.091) 7.797 7.995 ( -0.171 0.297 -7.098) 7.106 8.155 ( 2.155 -3.733 -6.994) 8.215 8.196 ( -1.679 2.908 -10.383) 10.913 8.262 ( -1.313 2.274 -8.261) 8.669 8.383 ( 2.599 -4.502 3.201) 6.105 8.476 ( 2.142 -3.711 1.520) 4.546 8.573 ( 1.207 -2.090 -5.303) 5.826 8.622 ( 3.913 -6.777 -10.370) 12.991 8.704 ( -0.872 1.511 -3.296) 3.729 8.804 ( 0.026 -0.045 -3.355) 3.356 8.910 ( 1.387 -2.402 -0.582) 2.834 9.054 ( 0.414 -0.717 3.003) 3.115 9.170 ( -0.706 1.223 7.199) 7.337 9.198 ( 0.737 -1.276 6.910) 7.065 9.439 ( 1.351 -2.340 25.183) 25.328 9.694 ( -5.282 9.149 16.364) 19.478 9.941 ( -1.372 2.377 13.937) 14.205 10.665 ( 3.069 -5.316 1.772) 6.388 11.428 ( -1.282 2.220 -8.115) 8.510 11.507 ( 0.131 -0.227 -3.496) 3.506 11.659 ( 1.872 -3.242 -5.432) 6.597 11.835 ( 1.347 -2.334 -4.228) 5.013 13.518 ( -0.211 0.365 -3.570) 3.595 13.520 ( 0.407 -0.705 -1.402) 1.621 16.082 ( 0.759 -1.315 -0.363) 1.561 16.300 ( 1.068 -1.851 -1.319) 2.511 16.351 ( 2.282 -3.952 0.032) 4.563 16.554 ( -1.517 2.627 0.184) 3.039 16.838 ( -0.354 0.613 0.716) 1.007 16.865 ( 0.498 -0.863 0.756) 1.251 16.986 ( -2.251 3.899 -1.128) 4.641 17.128 ( 1.230 -2.131 -1.847) 3.077 17.301 ( 2.003 -3.469 1.572) 4.303 17.551 ( 2.535 -4.392 -1.450) 5.274 17.682 ( -3.160 5.473 1.035) 6.404 17.898 ( 0.476 -0.825 0.091) 0.957 17.971 ( -4.071 7.051 -2.517) 8.522 18.106 ( -0.197 0.341 -0.929) 1.009 18.139 ( -1.178 2.040 -0.050) 2.356 18.481 ( 1.338 -2.318 -0.073) 2.678 19.531 ( -0.171 0.296 12.337) 12.342 19.565 ( 0.327 -0.566 15.194) 15.208 20.877 ( -0.442 0.765 -10.998) 11.033 20.939 ( 0.489 -0.847 -9.635) 9.685 21.267 ( 0.035 -0.060 2.390) 2.391 21.704 ( 0.039 -0.067 -1.175) 1.178 21.727 ( -0.266 0.460 3.515) 3.555 21.769 ( 0.361 -0.626 3.002) 3.087 26.425 ( -0.717 1.243 -0.231) 1.453 26.519 ( 0.709 -1.228 -0.413) 1.477 26.684 ( -0.034 0.059 0.228) 0.238 26.767 ( -0.099 0.171 -0.665) 0.693 28.056 ( -0.785 1.359 0.722) 1.728 28.165 ( 0.836 -1.448 0.881) 1.890 28.219 ( -1.041 1.803 -1.157) 2.382 28.356 ( 1.012 -1.753 -1.537) 2.542 34.678 ( -1.098 1.901 -0.385) 2.229 35.290 ( -1.397 2.420 -1.151) 3.023 35.529 ( 2.040 -3.533 -1.201) 4.253 36.069 ( -0.496 0.860 -1.471) 1.775 37.123 ( -0.466 0.808 2.018) 2.223 37.168 ( 0.341 -0.590 3.077) 3.152 37.553 ( -0.888 1.539 -2.048) 2.712 37.715 ( 2.016 -3.492 -3.506) 5.343 38.089 ( -0.078 0.135 1.555) 1.562 38.402 ( -1.363 2.361 4.406) 5.181 38.502 ( 0.368 -0.637 -1.016) 1.254 38.572 ( 1.213 -2.100 6.685) 7.112 38.760 ( -0.208 0.361 6.598) 6.611 39.685 ( -3.531 6.116 -12.519) 14.373 39.995 ( 2.613 -4.526 -9.489) 10.833 40.550 ( -0.401 0.695 -16.097) 16.117 ======================= Grid point 72 (16/32) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 7.485 12.964 9.165) 17.552 1.873 ( -0.711 -1.232 6.942) 7.086 2.024 ( 0.468 0.811 4.218) 4.321 2.040 ( 7.684 13.309 7.925) 17.290 2.237 ( -0.166 -0.287 1.870) 1.900 2.422 ( -0.861 -1.491 -1.809) 2.497 2.447 ( -7.915 -13.709 -3.790) 16.277 2.580 ( -1.668 -2.890 -2.577) 4.216 2.610 ( -2.153 -3.729 -7.739) 8.856 2.861 ( 3.614 6.259 -3.607) 8.078 3.007 ( 2.085 3.611 2.163) 4.697 3.072 ( -3.479 -6.025 3.481) 7.780 3.138 ( -3.992 -6.914 0.977) 8.043 3.234 ( -2.059 -3.566 9.238) 10.114 3.266 ( -3.978 -6.890 6.387) 10.203 3.440 ( 0.908 1.572 -4.097) 4.481 3.740 ( 3.227 5.590 -7.299) 9.744 3.814 ( 4.487 7.772 -0.725) 9.004 3.859 ( -3.035 -5.256 -4.964) 7.841 3.958 ( -1.710 -2.962 -2.511) 4.242 4.001 ( 0.144 0.249 1.462) 1.490 4.058 ( 1.526 2.643 11.386) 11.788 4.069 ( -2.424 -4.199 0.893) 4.930 4.198 ( 1.810 3.134 3.975) 5.376 4.263 ( -0.409 -0.708 3.550) 3.642 4.441 ( -0.233 -0.404 0.999) 1.102 4.453 ( 0.107 0.186 2.112) 2.123 4.609 ( 0.812 1.406 6.872) 7.061 4.621 ( -0.106 -0.184 0.605) 0.642 4.676 ( 0.612 1.060 2.602) 2.875 4.787 ( -3.712 -6.430 1.093) 7.505 4.913 ( 1.197 2.073 5.024) 5.566 4.916 ( 0.997 1.727 4.072) 4.534 5.006 ( -2.558 -4.430 -4.618) 6.891 5.142 ( 1.116 1.933 -2.953) 3.702 5.161 ( 0.701 1.214 -4.151) 4.381 5.272 ( -2.501 -4.331 -0.524) 5.028 5.296 ( 1.817 3.147 -2.148) 4.221 5.339 ( 0.131 0.227 2.167) 2.183 5.348 ( -1.464 -2.536 -1.406) 3.248 5.453 ( -1.105 -1.913 4.223) 4.766 5.516 ( -3.338 -5.781 0.975) 6.746 5.557 ( -0.686 -1.188 1.007) 1.702 5.803 ( 0.693 1.201 2.683) 3.020 5.819 ( -0.129 -0.224 0.398) 0.475 5.965 ( 4.819 8.347 8.655) 12.954 6.008 ( 3.170 5.491 -0.367) 6.351 6.066 ( 0.129 0.223 0.374) 0.454 6.084 ( -0.111 -0.192 0.910) 0.937 6.165 ( 2.440 4.226 -1.292) 5.048 6.207 ( -0.511 -0.885 -2.984) 3.154 6.266 ( -0.039 -0.068 -0.890) 0.893 6.299 ( -0.112 -0.194 4.572) 4.577 6.369 ( -1.853 -3.209 3.250) 4.929 6.547 ( 1.997 3.458 -1.952) 4.445 6.656 ( 1.856 3.215 -5.363) 6.523 6.686 ( -1.504 -2.604 -5.023) 5.855 6.741 ( -0.884 -1.531 -2.558) 3.109 6.804 ( 0.808 1.400 -2.565) 3.032 6.996 ( -1.016 -1.760 -4.669) 5.092 7.006 ( 3.904 6.762 -3.786) 8.678 7.108 ( 3.465 6.001 1.968) 7.204 7.116 ( -2.656 -4.601 -4.730) 7.114 7.219 ( -1.938 -3.357 -2.572) 4.652 7.262 ( -2.755 -4.772 4.884) 7.363 7.467 ( 1.661 2.878 -4.915) 5.933 7.549 ( -2.162 -3.744 -3.816) 5.767 7.848 ( 2.262 3.918 -8.940) 10.020 7.928 ( 3.109 5.385 -1.274) 6.347 7.995 ( 1.983 3.435 -5.587) 6.852 8.094 ( -2.354 -4.078 -7.352) 8.731 8.235 ( 3.041 5.267 -1.659) 6.304 8.265 ( 2.731 4.730 -7.862) 9.573 8.359 ( -1.910 -3.308 -0.911) 3.927 8.381 ( 1.554 2.692 -4.729) 5.659 8.537 ( -3.206 -5.552 -5.274) 8.302 8.550 ( -4.737 -8.206 -10.395) 14.065 8.734 ( 3.282 5.685 -1.021) 6.643 8.801 ( 0.376 0.651 -2.142) 2.271 8.877 ( -3.198 -5.539 -1.667) 6.609 9.049 ( -0.482 -0.834 2.734) 2.898 9.183 ( -0.203 -0.351 8.521) 8.531 9.185 ( -0.312 -0.541 8.231) 8.255 9.421 ( -0.664 -1.151 24.702) 24.738 9.794 ( 5.957 10.318 14.718) 18.936 9.979 ( -2.546 -4.409 13.999) 14.896 10.593 ( -2.018 -3.496 1.201) 4.212 11.473 ( -0.256 -0.443 -3.562) 3.599 11.499 ( 1.983 3.435 -7.270) 8.282 11.596 ( -1.083 -1.876 -5.840) 6.229 11.828 ( -4.677 -8.100 -4.104) 10.214 13.502 ( 1.002 1.735 -1.510) 2.509 13.531 ( -0.849 -1.471 -3.255) 3.671 16.066 ( -1.117 -1.936 -0.427) 2.275 16.285 ( -0.309 -0.536 -0.638) 0.889 16.303 ( -1.035 -1.792 -0.161) 2.076 16.580 ( 0.706 1.223 0.188) 1.424 16.848 ( 0.115 0.200 0.725) 0.761 16.853 ( -0.458 -0.793 0.669) 1.134 17.053 ( 0.630 1.091 -1.523) 1.976 17.082 ( 0.148 0.256 -1.520) 1.548 17.263 ( -1.242 -2.151 1.633) 2.972 17.503 ( -1.408 -2.438 -1.323) 3.111 17.751 ( 3.848 6.665 0.920) 7.751 17.882 ( -2.190 -3.792 0.417) 4.399 18.046 ( 4.583 7.938 -2.355) 9.464 18.104 ( 0.389 0.674 -0.761) 1.089 18.176 ( -1.713 -2.967 -1.117) 3.603 18.445 ( 0.154 0.267 -0.140) 0.338 19.534 ( 0.517 0.896 12.569) 12.611 19.560 ( -0.903 -1.564 14.759) 14.869 20.886 ( 0.996 1.725 -10.898) 11.079 20.929 ( -1.067 -1.847 -9.857) 10.085 21.267 ( -0.080 -0.138 2.354) 2.360 21.704 ( -0.074 -0.128 -1.192) 1.201 21.732 ( 0.690 1.195 3.486) 3.749 21.763 ( -0.864 -1.496 3.081) 3.532 26.440 ( 1.593 2.759 -0.252) 3.196 26.504 ( -1.560 -2.703 -0.384) 3.144 26.684 ( 0.044 0.077 0.231) 0.248 26.769 ( 0.114 0.197 -0.676) 0.713 28.071 ( 1.896 3.285 0.745) 3.865 28.149 ( -1.977 -3.424 0.859) 4.046 28.240 ( 2.356 4.081 -1.232) 4.871 28.335 ( -2.304 -3.990 -1.479) 4.839 34.700 ( 1.056 1.829 -0.396) 2.148 35.314 ( 4.398 7.618 -1.231) 8.882 35.490 ( -4.407 -7.634 -1.164) 8.891 36.078 ( 0.461 0.798 -1.467) 1.732 37.135 ( 0.564 0.977 2.269) 2.534 37.157 ( -0.298 -0.515 2.804) 2.866 37.581 ( 1.343 2.326 -2.201) 3.473 37.665 ( -2.411 -4.175 -3.036) 5.698 38.090 ( 0.067 0.117 1.321) 1.328 38.431 ( 3.111 5.389 5.658) 8.410 38.489 ( -0.087 -0.150 -1.263) 1.275 38.551 ( -2.797 -4.844 5.780) 8.044 38.765 ( 0.110 0.190 7.234) 7.237 39.780 ( 3.261 5.649 -12.517) 14.114 39.918 ( -2.442 -4.229 -10.397) 11.486 40.556 ( 0.509 0.882 -14.927) 14.962 ======================= Grid point 110 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.000 0.000 22.974) 22.974 1.054 ( 0.000 0.000 22.974) 22.974 2.020 ( -0.000 0.000 46.349) 46.349 2.160 ( 0.000 0.000 -9.189) 9.189 2.160 ( 0.000 0.000 -9.189) 9.189 2.457 ( 0.000 0.000 11.756) 11.756 2.457 ( 0.000 0.000 11.756) 11.756 2.805 ( -0.000 0.000 -6.568) 6.568 2.805 ( -0.000 0.000 -6.568) 6.568 2.937 ( 0.000 0.000 4.146) 4.146 2.988 ( -0.000 0.000 11.376) 11.376 3.080 ( 0.000 0.000 -14.735) 14.735 3.080 ( 0.000 0.000 -14.735) 14.735 3.450 ( -0.000 0.000 10.543) 10.543 3.450 ( 0.000 0.000 10.543) 10.543 3.706 ( 0.000 0.000 -17.560) 17.560 3.777 ( 0.000 0.000 -10.831) 10.831 3.787 ( 0.000 0.000 -21.038) 21.038 3.859 ( -0.000 0.000 0.084) 0.084 3.859 ( -0.000 0.000 0.084) 0.084 4.070 ( 0.000 -0.000 7.231) 7.231 4.186 ( 0.000 0.000 -2.318) 2.318 4.186 ( -0.000 0.000 -2.318) 2.318 4.245 ( 0.000 -0.000 -2.357) 2.357 4.357 ( 0.000 0.000 -2.682) 2.682 4.359 ( 0.000 0.000 10.724) 10.724 4.359 ( 0.000 0.000 10.724) 10.724 4.638 ( -0.000 0.000 -2.838) 2.838 4.638 ( -0.000 0.000 -2.838) 2.838 4.760 ( -0.000 0.000 -2.989) 2.989 4.760 ( 0.000 0.000 -2.989) 2.989 4.780 ( 0.000 0.000 7.142) 7.142 4.891 ( 0.000 0.000 3.224) 3.224 5.045 ( 0.000 0.000 -1.163) 1.163 5.114 ( 0.000 0.000 -1.512) 1.512 5.114 ( 0.000 0.000 -1.512) 1.512 5.210 ( 0.000 -0.000 -0.138) 0.138 5.283 ( 0.000 0.000 1.437) 1.437 5.283 ( 0.000 0.000 1.437) 1.437 5.439 ( 0.000 -0.000 0.838) 0.838 5.650 ( 0.000 0.000 8.470) 8.470 5.650 ( -0.000 0.000 8.470) 8.470 5.670 ( 0.000 -0.000 12.963) 12.963 5.700 ( 0.000 0.000 -1.808) 1.808 5.873 ( 0.000 0.000 1.831) 1.831 5.873 ( 0.000 0.000 1.831) 1.831 5.970 ( 0.000 0.000 -3.241) 3.241 6.236 ( -0.000 0.000 1.824) 1.824 6.236 ( -0.000 0.000 1.824) 1.824 6.269 ( 0.000 0.000 2.528) 2.528 6.344 ( 0.000 0.000 9.692) 9.692 6.344 ( 0.000 0.000 9.692) 9.692 6.471 ( 0.000 0.000 -1.733) 1.733 6.471 ( 0.000 -0.000 -1.733) 1.733 6.606 ( 0.000 0.000 6.345) 6.345 6.606 ( -0.000 0.000 6.345) 6.345 6.636 ( 0.000 0.000 -5.431) 5.431 6.873 ( 0.000 0.000 -2.406) 2.406 6.932 ( 0.000 0.000 -9.907) 9.907 6.932 ( 0.000 0.000 -9.907) 9.907 7.046 ( 0.000 -0.000 -14.126) 14.126 7.108 ( -0.000 0.000 -12.521) 12.521 7.108 ( -0.000 0.000 -12.521) 12.521 7.170 ( 0.000 -0.000 5.218) 5.218 7.288 ( 0.000 0.000 -8.346) 8.346 7.288 ( -0.000 0.000 -8.346) 8.346 7.319 ( -0.000 0.000 0.243) 0.243 7.527 ( 0.000 0.000 -3.637) 3.637 7.539 ( -0.000 0.000 -2.352) 2.352 7.539 ( 0.000 0.000 -2.352) 2.352 7.932 ( -0.000 0.000 3.305) 3.305 7.932 ( 0.000 0.000 3.305) 3.305 8.181 ( 0.000 0.000 -3.648) 3.648 8.181 ( 0.000 0.000 -3.648) 3.648 8.421 ( 0.000 0.000 -0.446) 0.446 8.450 ( 0.000 0.000 -1.174) 1.174 8.560 ( 0.000 0.000 1.836) 1.836 8.560 ( -0.000 0.000 1.836) 1.836 8.590 ( 0.000 0.000 3.437) 3.437 9.065 ( 0.000 -0.000 -1.312) 1.312 9.065 ( 0.000 0.000 -1.312) 1.312 9.406 ( 0.000 0.000 3.086) 3.086 9.406 ( -0.000 0.000 3.086) 3.086 9.909 ( 0.000 0.000 -2.538) 2.538 10.034 ( 0.000 0.000 21.620) 21.620 10.034 ( 0.000 0.000 21.620) 21.620 10.767 ( 0.000 0.000 -0.158) 0.158 10.863 ( 0.000 0.000 0.324) 0.324 11.322 ( -0.000 0.000 -14.665) 14.665 11.322 ( -0.000 0.000 -14.665) 14.665 13.324 ( -0.000 0.000 0.270) 0.270 13.324 ( 0.000 0.000 0.270) 0.270 13.560 ( 0.000 0.000 -1.870) 1.870 16.301 ( 0.000 0.000 -0.074) 0.074 16.301 ( 0.000 0.000 -0.074) 0.074 16.414 ( 0.000 0.000 -0.046) 0.046 16.414 ( -0.000 0.000 -0.046) 0.046 16.863 ( 0.000 0.000 0.108) 0.108 16.863 ( 0.000 0.000 0.108) 0.108 16.955 ( 0.000 0.000 -0.046) 0.046 16.955 ( 0.000 -0.000 -0.046) 0.046 17.538 ( -0.000 0.000 1.001) 1.001 17.538 ( 0.000 0.000 1.001) 1.001 17.696 ( -0.000 0.000 -0.814) 0.814 17.696 ( 0.000 0.000 -0.814) 0.814 17.856 ( 0.000 0.000 -1.210) 1.210 17.856 ( 0.000 0.000 -1.210) 1.210 18.238 ( -0.000 0.000 1.214) 1.214 18.238 ( -0.000 0.000 1.214) 1.214 19.766 ( 0.000 0.000 16.986) 16.986 20.505 ( 0.000 0.000 -17.996) 17.996 20.547 ( -0.000 0.000 7.249) 7.249 20.885 ( -0.000 0.000 -8.460) 8.460 21.484 ( 0.000 0.000 0.666) 0.666 21.732 ( 0.000 0.000 -0.312) 0.312 21.751 ( 0.000 0.000 2.999) 2.999 22.020 ( 0.000 0.000 1.010) 1.010 26.289 ( 0.000 0.000 -0.035) 0.035 26.632 ( 0.000 0.000 0.016) 0.016 26.681 ( 0.000 -0.000 0.345) 0.345 26.753 ( 0.000 -0.000 -0.462) 0.462 27.907 ( 0.000 0.000 0.514) 0.514 28.006 ( 0.000 0.000 -0.599) 0.599 28.381 ( 0.000 0.000 0.243) 0.243 28.552 ( 0.000 0.000 -0.213) 0.213 34.492 ( -0.000 0.000 -0.131) 0.131 34.492 ( 0.000 0.000 -0.131) 0.131 35.825 ( -0.000 0.000 -0.556) 0.556 35.825 ( 0.000 0.000 -0.556) 0.556 37.123 ( 0.000 0.000 1.684) 1.684 37.123 ( 0.000 0.000 1.684) 1.684 37.535 ( 0.000 0.000 -1.994) 1.994 37.535 ( 0.000 -0.000 -1.994) 1.994 38.151 ( 0.000 0.000 4.536) 4.536 38.151 ( -0.000 0.000 4.536) 4.536 38.448 ( 0.000 0.000 -5.439) 5.439 38.448 ( 0.000 -0.000 -5.439) 5.439 38.820 ( 0.000 0.000 3.261) 3.261 38.820 ( -0.000 0.000 3.261) 3.261 39.914 ( -0.000 0.000 -3.852) 3.852 39.914 ( 0.000 0.000 -3.852) 3.852 ======================= Grid point 111 (18/32) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 11.584 6.688 19.985) 24.048 1.251 ( 16.016 9.247 19.231) 26.680 2.058 ( 2.660 1.536 10.904) 11.328 2.215 ( 4.573 2.640 -5.598) 7.695 2.296 ( 8.614 4.973 16.063) 18.893 2.447 ( -0.213 -0.123 10.364) 10.367 2.451 ( 2.399 1.385 9.777) 10.162 2.722 ( -5.819 -3.360 -3.746) 7.693 2.771 ( -3.610 -2.085 -1.949) 4.602 2.842 ( -7.521 -4.342 0.851) 8.726 2.994 ( -0.964 -0.557 5.516) 5.627 3.045 ( -1.979 -1.142 -12.193) 12.405 3.111 ( 3.614 2.087 -9.819) 10.669 3.459 ( 0.356 0.206 2.868) 2.897 3.477 ( 1.363 0.787 7.444) 7.609 3.626 ( -8.790 -5.075 -5.555) 11.570 3.685 ( -1.960 -1.132 -9.159) 9.435 3.784 ( -2.906 -1.678 -6.017) 6.890 3.856 ( -0.239 -0.138 -0.138) 0.309 3.874 ( 3.671 2.119 -12.197) 12.913 4.135 ( 5.269 3.042 2.121) 6.444 4.206 ( -2.941 -1.698 4.580) 5.702 4.267 ( 5.140 2.968 3.333) 6.807 4.296 ( 4.421 2.553 1.019) 5.206 4.375 ( 1.459 0.842 3.318) 3.721 4.404 ( 4.345 2.508 4.816) 6.954 4.455 ( 6.980 4.030 -1.534) 8.204 4.573 ( -8.433 -4.869 0.817) 9.772 4.648 ( 0.431 0.249 -3.495) 3.530 4.703 ( -1.577 -0.910 2.051) 2.742 4.742 ( -0.710 -0.410 -0.842) 1.175 4.809 ( 3.897 2.250 -0.714) 4.557 4.848 ( -1.762 -1.017 -1.204) 2.364 5.068 ( -10.013 -5.781 -0.263) 11.565 5.102 ( 3.107 1.794 -1.653) 3.950 5.138 ( 2.200 1.270 -0.756) 2.650 5.185 ( 5.966 3.444 0.990) 6.959 5.312 ( 2.671 1.542 0.778) 3.181 5.340 ( 1.800 1.040 -0.508) 2.140 5.441 ( 0.217 0.125 2.442) 2.455 5.575 ( -4.554 -2.630 4.007) 6.612 5.626 ( 0.413 0.238 9.923) 9.935 5.686 ( -0.196 -0.113 10.108) 10.111 5.753 ( 1.758 1.015 5.434) 5.800 5.835 ( -3.334 -1.925 2.658) 4.678 5.875 ( 1.389 0.802 2.426) 2.909 5.954 ( -1.372 -0.792 -3.663) 3.991 6.177 ( -5.467 -3.156 3.959) 7.451 6.191 ( -5.567 -3.214 -1.091) 6.520 6.213 ( -3.627 -2.094 4.007) 5.797 6.281 ( -2.540 -1.466 3.070) 4.245 6.350 ( -0.327 -0.189 4.924) 4.938 6.451 ( 1.581 0.913 1.912) 2.644 6.505 ( 2.156 1.245 -2.159) 3.295 6.560 ( -4.132 -2.386 3.935) 6.185 6.590 ( -1.037 -0.599 5.279) 5.413 6.682 ( -13.217 -7.631 1.829) 15.371 6.738 ( -6.746 -3.895 -4.909) 9.208 6.853 ( 6.477 3.740 -6.343) 9.807 6.947 ( -5.259 -3.036 -11.307) 12.834 6.993 ( 2.353 1.358 -2.531) 3.713 7.053 ( -5.786 -3.340 -5.331) 8.547 7.062 ( -4.594 -2.652 -9.753) 11.103 7.175 ( 1.735 1.002 -9.720) 9.925 7.276 ( -1.772 -1.023 -1.769) 2.705 7.324 ( 2.361 1.363 -10.375) 10.728 7.354 ( 3.989 2.303 -9.816) 10.843 7.504 ( 0.870 0.502 -2.021) 2.257 7.556 ( 1.175 0.678 -2.798) 3.110 7.680 ( 10.254 5.920 -3.877) 12.459 7.938 ( -0.008 -0.005 4.749) 4.749 7.984 ( 4.212 2.432 2.576) 5.504 8.049 ( -3.503 -2.022 0.040) 4.045 8.223 ( 3.382 1.953 -5.069) 6.399 8.360 ( -3.575 -2.064 -0.815) 4.207 8.502 ( 2.955 1.706 2.025) 3.968 8.599 ( 2.825 1.631 2.351) 4.021 8.619 ( 2.861 1.652 1.919) 3.820 8.673 ( 4.512 2.605 -3.092) 6.058 9.021 ( -3.151 -1.819 -3.105) 4.783 9.072 ( 0.627 0.362 -0.893) 1.150 9.370 ( -3.103 -1.791 2.760) 4.522 9.391 ( -1.291 -0.746 2.881) 3.244 9.982 ( -2.185 -1.262 19.578) 19.740 10.018 ( -0.767 -0.443 21.357) 21.375 10.175 ( 10.919 6.304 5.131) 13.612 10.834 ( -2.405 -1.388 0.944) 2.933 10.941 ( 15.398 8.890 -7.725) 19.386 11.296 ( -2.121 -1.225 -14.514) 14.719 11.329 ( 0.835 0.482 -14.339) 14.371 13.130 ( -25.456 -14.697 6.494) 30.103 13.351 ( 2.294 1.324 0.141) 2.652 13.413 ( -2.073 -1.197 -6.536) 6.960 16.261 ( -3.313 -1.913 -0.113) 3.827 16.301 ( -0.162 -0.094 -0.529) 0.562 16.411 ( -0.236 -0.136 -0.064) 0.279 16.441 ( 2.065 1.192 -0.014) 2.385 16.862 ( -0.088 -0.051 0.289) 0.307 16.883 ( 1.395 0.805 0.123) 1.615 16.964 ( 0.397 0.229 -0.309) 0.553 16.991 ( 2.784 1.607 -0.842) 3.322 17.497 ( -3.176 -1.834 1.166) 3.848 17.526 ( -0.229 -0.132 1.098) 1.129 17.668 ( -2.329 -1.345 -0.988) 2.865 17.689 ( 0.063 0.037 -1.118) 1.121 17.882 ( 1.811 1.045 -1.057) 2.343 17.914 ( 4.662 2.692 -1.134) 5.502 18.235 ( -0.548 -0.317 1.129) 1.294 18.294 ( 4.712 2.721 1.074) 5.546 19.773 ( 0.664 0.383 17.178) 17.195 20.380 ( -12.871 -7.431 14.970) 21.095 20.514 ( 0.828 0.478 -17.979) 18.005 20.857 ( -2.412 -1.393 -9.628) 10.022 21.429 ( -3.919 -2.263 3.088) 5.478 21.712 ( -1.261 -0.728 -0.607) 1.577 21.756 ( 0.434 0.250 2.976) 3.018 21.954 ( -4.225 -2.439 2.442) 5.455 26.306 ( 1.494 0.863 -0.054) 1.726 26.614 ( -1.447 -0.836 -0.095) 1.674 26.682 ( 0.082 0.047 0.327) 0.340 26.750 ( -0.234 -0.135 -0.482) 0.553 27.927 ( 1.832 1.058 0.582) 2.194 28.029 ( 2.058 1.188 -0.711) 2.480 28.354 ( -2.350 -1.357 0.746) 2.814 28.510 ( -3.331 -1.923 -0.532) 3.882 34.520 ( 2.472 1.427 -0.174) 2.859 34.695 ( 14.290 8.250 -3.598) 16.889 35.793 ( -2.954 -1.705 -0.660) 3.474 35.886 ( 4.453 2.571 -2.164) 5.578 37.129 ( 0.569 0.328 1.788) 1.905 37.169 ( 3.030 1.749 2.925) 4.560 37.526 ( -0.756 -0.436 -2.053) 2.231 37.630 ( 4.982 2.877 -7.188) 9.207 38.147 ( -0.332 -0.191 4.043) 4.061 38.206 ( 5.098 2.943 5.326) 7.938 38.447 ( -0.054 -0.031 -4.755) 4.756 38.708 ( 19.519 11.269 -14.791) 26.958 38.825 ( 1.579 0.911 2.798) 3.340 38.838 ( 1.632 0.942 3.724) 4.173 39.895 ( -1.648 -0.952 -4.963) 5.316 39.953 ( 3.644 2.104 -6.411) 7.669 ======================= Grid point 112 (19/32) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 11.618 6.707 15.279) 20.333 1.614 ( 14.923 8.616 13.862) 22.115 2.055 ( -2.774 -1.602 -3.897) 5.045 2.270 ( -2.279 -1.316 5.025) 5.672 2.371 ( 3.073 1.774 8.551) 9.258 2.484 ( 2.199 1.270 2.223) 3.375 2.550 ( -1.688 -0.975 -8.505) 8.726 2.619 ( -4.945 -2.855 1.478) 5.898 2.676 ( -5.708 -3.295 0.657) 6.623 2.792 ( 10.522 6.075 11.118) 16.470 2.953 ( -1.879 -1.085 5.786) 6.179 3.041 ( 1.559 0.900 -6.884) 7.116 3.202 ( 4.066 2.347 -6.706) 8.186 3.419 ( -6.520 -3.764 -1.021) 7.598 3.436 ( -3.042 -1.756 -8.243) 8.960 3.574 ( 5.247 3.029 6.917) 9.195 3.599 ( -5.693 -3.287 -2.007) 6.873 3.748 ( 0.892 0.515 0.329) 1.081 3.853 ( -0.102 -0.059 3.146) 3.148 3.953 ( 0.736 0.425 -3.100) 3.214 4.093 ( -7.669 -4.428 1.554) 8.991 4.234 ( -0.486 -0.280 4.584) 4.618 4.270 ( -2.335 -1.348 7.020) 7.520 4.343 ( -2.757 -1.592 1.341) 3.454 4.369 ( 3.167 1.828 -3.577) 5.115 4.443 ( -0.667 -0.385 -2.985) 3.082 4.515 ( 1.784 1.030 -0.737) 2.188 4.560 ( 2.685 1.550 -0.063) 3.101 4.569 ( -4.548 -2.626 3.519) 6.322 4.664 ( 0.748 0.432 2.978) 3.100 4.846 ( 6.848 3.954 -1.924) 8.138 4.864 ( 0.827 0.477 -1.810) 2.046 4.945 ( 4.200 2.425 -0.421) 4.868 4.955 ( 7.158 4.132 0.033) 8.265 5.118 ( -1.817 -1.049 0.450) 2.146 5.204 ( 2.510 1.449 1.316) 3.183 5.262 ( -0.227 -0.131 -0.014) 0.262 5.339 ( -0.912 -0.526 0.623) 1.223 5.369 ( 2.064 1.191 -0.849) 2.530 5.419 ( -3.228 -1.864 1.791) 4.136 5.527 ( -3.058 -1.765 5.619) 6.636 5.628 ( 0.558 0.322 2.176) 2.269 5.704 ( -2.712 -1.566 2.622) 4.084 5.722 ( 0.355 0.205 10.759) 10.767 5.805 ( 6.237 3.601 3.152) 7.862 5.929 ( -0.986 -0.569 -2.923) 3.137 5.951 ( 3.703 2.138 5.771) 7.183 6.036 ( -7.626 -4.403 -5.055) 10.153 6.040 ( -9.295 -5.367 2.598) 11.043 6.151 ( -2.561 -1.479 -2.767) 4.050 6.222 ( -6.139 -3.544 0.199) 7.091 6.250 ( -1.639 -0.946 5.328) 5.654 6.421 ( 0.100 0.058 2.082) 2.085 6.470 ( -0.554 -0.320 2.053) 2.150 6.497 ( -2.596 -1.499 5.901) 6.619 6.573 ( -0.585 -0.338 4.561) 4.610 6.662 ( 5.566 3.213 -3.289) 7.219 6.690 ( -0.593 -0.343 -3.648) 3.711 6.819 ( -6.663 -3.847 -6.333) 9.966 6.858 ( -2.286 -1.320 -4.767) 5.449 6.926 ( -4.835 -2.791 -7.551) 9.391 6.997 ( 0.562 0.325 -9.558) 9.580 7.089 ( 1.311 0.757 -1.664) 2.249 7.206 ( 2.124 1.226 -3.468) 4.247 7.275 ( 1.650 0.953 -4.676) 5.049 7.328 ( -1.279 -0.738 -7.793) 7.931 7.435 ( 3.420 1.974 -5.100) 6.450 7.548 ( -1.335 -0.771 -2.758) 3.160 7.626 ( 7.228 4.173 -9.303) 12.498 7.875 ( 5.088 2.938 -3.936) 7.072 7.934 ( 0.521 0.301 3.716) 3.765 8.005 ( 1.425 0.823 -0.672) 1.778 8.121 ( 3.746 2.163 -1.303) 4.517 8.302 ( 3.968 2.291 -4.979) 6.766 8.322 ( 2.023 1.168 -1.236) 2.643 8.557 ( 2.201 1.271 1.321) 2.864 8.658 ( 2.294 1.325 1.147) 2.887 8.677 ( 1.210 0.699 -0.527) 1.493 8.727 ( 0.669 0.386 -0.400) 0.870 8.938 ( -4.162 -2.403 -5.730) 7.479 9.089 ( 0.953 0.550 0.227) 1.124 9.292 ( -3.372 -1.947 2.820) 4.808 9.350 ( -2.488 -1.436 2.473) 3.791 9.939 ( -0.688 -0.397 21.363) 21.378 9.999 ( -0.891 -0.514 21.238) 21.262 10.277 ( -0.252 -0.146 11.024) 11.027 10.783 ( -1.598 -0.922 2.348) 2.986 11.210 ( 1.921 1.109 -11.444) 11.657 11.287 ( 5.952 3.436 -11.166) 13.111 11.375 ( 3.966 2.290 -12.715) 13.514 12.462 ( -31.684 -18.293 2.756) 36.690 13.399 ( 1.789 1.033 -2.272) 3.070 13.443 ( 2.951 1.704 -3.629) 4.978 16.174 ( -4.310 -2.488 -0.208) 4.981 16.294 ( -0.364 -0.210 -1.165) 1.239 16.406 ( -0.102 -0.059 -0.010) 0.119 16.486 ( 1.860 1.074 0.095) 2.150 16.859 ( -0.250 -0.144 0.668) 0.728 16.901 ( 0.065 0.038 0.477) 0.483 16.955 ( -1.158 -0.668 -0.714) 1.515 17.055 ( 2.822 1.629 -1.624) 3.641 17.428 ( -2.787 -1.609 1.544) 3.569 17.555 ( 2.769 1.599 1.307) 3.455 17.616 ( -2.009 -1.160 -1.424) 2.722 17.727 ( 3.576 2.065 -1.752) 4.486 17.908 ( 0.284 0.164 -0.810) 0.874 18.021 ( 4.596 2.654 -0.902) 5.383 18.201 ( -2.802 -1.618 0.870) 3.351 18.410 ( 5.339 3.083 0.657) 6.200 19.795 ( 1.362 0.786 17.758) 17.827 20.118 ( -10.020 -5.785 21.134) 24.094 20.541 ( 1.633 0.943 -17.842) 17.942 20.789 ( -3.699 -2.136 -12.436) 13.149 21.358 ( -2.404 -1.388 3.395) 4.385 21.690 ( -0.794 -0.459 -1.247) 1.548 21.769 ( 0.743 0.429 2.892) 3.017 21.879 ( -2.687 -1.551 2.273) 3.846 26.349 ( 2.403 1.388 -0.111) 2.777 26.575 ( -2.105 -1.215 -0.403) 2.464 26.685 ( 0.170 0.098 0.300) 0.359 26.747 ( 0.038 0.022 -0.569) 0.571 27.981 ( 3.056 1.764 0.758) 3.609 28.090 ( 3.395 1.960 -1.003) 4.046 28.289 ( -3.518 -2.031 1.211) 4.239 28.429 ( -3.964 -2.289 -1.484) 4.812 34.586 ( 3.239 1.870 -0.275) 3.750 34.986 ( 12.152 7.016 -2.458) 14.245 35.699 ( -5.636 -3.254 -0.900) 6.570 35.974 ( 3.302 1.906 -2.095) 4.350 37.144 ( 0.732 0.422 2.029) 2.198 37.225 ( 2.014 1.163 4.443) 5.015 37.508 ( -0.835 -0.482 -2.204) 2.405 37.675 ( -0.170 -0.098 -6.759) 6.762 38.138 ( -0.478 -0.276 2.979) 3.029 38.350 ( 7.215 4.166 7.046) 10.912 38.451 ( 0.615 0.355 -3.195) 3.273 38.801 ( -0.533 -0.308 6.218) 6.249 38.873 ( 1.583 0.914 5.950) 6.225 39.145 ( 14.154 8.172 -20.944) 26.567 39.853 ( -1.914 -1.105 -8.395) 8.681 40.059 ( 5.531 3.194 -13.133) 14.604 ======================= Grid point 113 (20/32) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 4.993 2.883 10.306) 11.809 1.836 ( 6.555 3.785 6.266) 9.826 1.997 ( -0.760 -0.439 1.443) 1.689 2.175 ( -6.847 -3.953 10.659) 13.271 2.401 ( 0.922 0.532 0.349) 1.120 2.445 ( -1.907 -1.101 -3.026) 3.742 2.542 ( 1.170 0.676 -5.226) 5.398 2.589 ( -2.610 -1.507 -5.197) 6.008 2.639 ( 3.872 2.235 2.366) 5.058 2.862 ( -3.668 -2.118 4.134) 5.919 2.992 ( 4.174 2.410 3.054) 5.706 3.118 ( 4.010 2.315 -0.544) 4.662 3.228 ( -1.629 -0.941 -2.015) 2.756 3.292 ( -4.421 -2.552 -5.080) 7.202 3.351 ( -3.980 -2.298 -3.134) 5.562 3.554 ( 2.583 1.491 -1.177) 3.206 3.697 ( 2.525 1.458 4.835) 5.646 3.774 ( 0.676 0.390 -0.623) 0.998 3.853 ( 0.060 0.035 7.396) 7.396 3.870 ( -8.682 -5.013 1.053) 10.080 4.004 ( 6.646 3.837 4.324) 8.809 4.212 ( 0.385 0.222 4.552) 4.574 4.226 ( -2.360 -1.362 6.754) 7.283 4.269 ( -4.079 -2.355 3.550) 5.898 4.383 ( -5.375 -3.103 -0.088) 6.207 4.454 ( 1.221 0.705 -0.297) 1.441 4.497 ( 4.334 2.503 -4.458) 6.702 4.565 ( -0.063 -0.036 -4.747) 4.748 4.603 ( 1.228 0.709 -2.273) 2.679 4.799 ( 5.733 3.310 6.109) 9.008 4.873 ( 3.820 2.206 3.530) 5.650 4.971 ( 3.274 1.890 2.111) 4.330 5.006 ( -0.144 -0.083 1.629) 1.638 5.053 ( -5.345 -3.086 6.537) 8.990 5.106 ( 2.694 1.556 -2.311) 3.875 5.164 ( 1.270 0.733 2.113) 2.572 5.236 ( -4.189 -2.418 -0.342) 4.849 5.316 ( -3.656 -2.111 2.854) 5.096 5.374 ( 1.139 0.658 -2.303) 2.652 5.418 ( 2.731 1.577 0.118) 3.156 5.492 ( 2.914 1.682 -1.261) 3.593 5.596 ( -4.573 -2.640 4.648) 7.035 5.601 ( -2.563 -1.480 -5.024) 5.831 5.778 ( 0.031 0.018 -1.298) 1.299 5.854 ( -2.323 -1.341 2.390) 3.592 5.888 ( -2.029 -1.171 -6.088) 6.523 5.901 ( -1.722 -0.994 -1.082) 2.263 5.992 ( 3.105 1.792 -0.089) 3.586 6.029 ( 0.901 0.520 11.531) 11.578 6.111 ( -0.198 -0.114 2.161) 2.173 6.181 ( 1.552 0.896 -0.201) 1.803 6.236 ( -0.851 -0.491 4.684) 4.786 6.414 ( -0.235 -0.135 3.869) 3.878 6.451 ( -0.755 -0.436 0.791) 1.178 6.498 ( 1.372 0.792 1.244) 2.014 6.585 ( 2.471 1.427 1.644) 3.293 6.647 ( -1.825 -1.054 -2.849) 3.543 6.693 ( -4.641 -2.680 -6.863) 8.708 6.734 ( -2.042 -1.179 -4.091) 4.722 6.839 ( 1.483 0.856 -4.033) 4.381 6.902 ( 2.608 1.506 -1.101) 3.206 7.040 ( -4.344 -2.508 -3.972) 6.398 7.075 ( 5.430 3.135 -10.491) 12.222 7.240 ( 1.181 0.682 -0.442) 1.434 7.297 ( -0.431 -0.249 -7.264) 7.281 7.326 ( 0.403 0.232 1.264) 1.347 7.450 ( -3.780 -2.183 -2.667) 5.115 7.503 ( 0.566 0.327 -5.387) 5.427 7.775 ( 5.212 3.009 -7.078) 9.291 7.890 ( -0.898 -0.519 -0.550) 1.174 7.953 ( 0.535 0.309 -7.162) 7.188 8.040 ( -0.582 -0.336 -2.967) 3.042 8.145 ( 0.879 0.507 -3.033) 3.199 8.419 ( 6.171 3.563 -4.684) 8.527 8.451 ( 7.435 4.293 1.236) 8.674 8.561 ( -4.095 -2.364 -4.764) 6.713 8.648 ( -1.350 -0.780 3.959) 4.255 8.662 ( -2.594 -1.498 0.120) 2.998 8.724 ( 0.115 0.066 -3.020) 3.023 8.887 ( -0.514 -0.296 -4.650) 4.688 9.111 ( 0.857 0.495 1.560) 1.848 9.248 ( -0.623 -0.359 3.389) 3.465 9.292 ( -2.304 -1.330 2.034) 3.348 9.960 ( 1.740 1.004 21.903) 21.995 9.985 ( -0.177 -0.102 20.714) 20.715 10.221 ( -3.282 -1.895 12.655) 13.211 10.777 ( 0.525 0.303 3.812) 3.860 11.192 ( -0.806 -0.465 -12.778) 12.812 11.412 ( 3.280 1.894 -4.647) 5.995 11.490 ( 7.681 4.434 -9.380) 12.909 11.880 ( -20.557 -11.868 -4.481) 24.156 13.428 ( 0.794 0.459 -3.578) 3.694 13.495 ( 1.423 0.822 -1.411) 2.166 16.100 ( -2.072 -1.196 -0.275) 2.408 16.288 ( -0.134 -0.077 -1.565) 1.572 16.406 ( 0.037 0.021 0.019) 0.047 16.514 ( 0.716 0.413 0.215) 0.854 16.851 ( -0.353 -0.204 0.919) 1.005 16.895 ( -0.238 -0.138 0.986) 1.024 16.930 ( -0.827 -0.477 -0.911) 1.320 17.100 ( 1.192 0.688 -2.058) 2.475 17.386 ( -1.036 -0.598 1.859) 2.210 17.576 ( -0.602 -0.348 -1.361) 1.529 17.631 ( 2.232 1.288 0.488) 2.623 17.818 ( 3.664 2.116 -1.750) 4.579 17.899 ( -0.695 -0.401 -0.520) 0.956 18.089 ( 1.196 0.690 -0.280) 1.409 18.131 ( -2.393 -1.382 0.181) 2.770 18.496 ( 2.256 1.303 0.235) 2.616 19.829 ( 1.541 0.890 18.594) 18.679 19.965 ( -4.126 -2.382 21.162) 21.692 20.579 ( 1.563 0.902 -17.407) 17.501 20.715 ( -2.523 -1.457 -15.006) 15.287 21.326 ( -0.696 -0.402 2.748) 2.863 21.678 ( -0.263 -0.152 -1.466) 1.497 21.785 ( 0.626 0.361 2.746) 2.840 21.837 ( -1.142 -0.659 2.295) 2.647 26.398 ( 1.743 1.007 -0.190) 2.022 26.531 ( -1.612 -0.931 -0.436) 1.912 26.688 ( 0.090 0.052 0.305) 0.322 26.750 ( 0.107 0.062 -0.691) 0.702 28.046 ( 2.399 1.385 0.943) 2.926 28.161 ( 2.572 1.485 -1.308) 3.245 28.217 ( -2.566 -1.482 1.292) 3.233 28.351 ( -2.674 -1.544 -1.885) 3.618 34.641 ( 1.502 0.867 -0.358) 1.771 35.203 ( 7.088 4.092 -1.270) 8.282 35.570 ( -5.185 -2.994 -1.118) 6.091 36.022 ( 1.113 0.643 -1.531) 1.999 37.156 ( 0.336 0.194 2.231) 2.265 37.253 ( 0.638 0.368 4.787) 4.844 37.495 ( -0.320 -0.185 -2.354) 2.383 37.659 ( -0.696 -0.402 -5.488) 5.547 38.130 ( -0.233 -0.135 2.205) 2.221 38.439 ( 0.789 0.456 0.656) 1.123 38.502 ( 3.235 1.868 4.125) 5.564 38.785 ( -0.658 -0.380 10.232) 10.261 38.898 ( 0.651 0.376 7.706) 7.743 39.324 ( 3.499 2.020 -15.120) 15.651 39.823 ( -0.744 -0.429 -12.437) 12.466 40.152 ( 2.455 1.418 -17.358) 17.588 ======================= Grid point 118 (21/32) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 6.912 11.972 17.125) 22.009 1.501 ( 10.193 17.654 14.789) 25.185 2.081 ( -0.459 -0.795 -3.837) 3.945 2.254 ( -0.173 -0.300 1.630) 1.667 2.382 ( 1.711 2.963 13.276) 13.710 2.445 ( 1.589 2.752 0.705) 3.255 2.568 ( 1.895 3.282 6.805) 7.789 2.621 ( -3.575 -6.192 -3.691) 8.047 2.688 ( -5.545 -9.604 0.416) 11.097 2.770 ( 4.140 7.171 7.986) 11.504 2.953 ( -1.933 -3.348 3.631) 5.303 3.096 ( 1.784 3.090 -10.609) 11.193 3.132 ( 1.672 2.896 -4.386) 5.516 3.452 ( -1.340 -2.322 -7.082) 7.573 3.458 ( -3.354 -5.810 -0.515) 6.728 3.541 ( 0.658 1.139 3.583) 3.817 3.655 ( -0.621 -1.076 2.592) 2.874 3.687 ( -4.214 -7.299 -0.788) 8.465 3.893 ( 1.727 2.991 -0.794) 3.544 3.972 ( 4.374 7.576 -8.504) 12.200 4.148 ( -1.880 -3.257 -1.459) 4.033 4.156 ( -2.580 -4.469 3.232) 6.088 4.282 ( -1.970 -3.413 7.469) 8.445 4.315 ( -0.351 -0.608 6.374) 6.413 4.361 ( -2.531 -4.383 -1.961) 5.428 4.470 ( 2.099 3.635 -3.580) 5.517 4.473 ( -3.086 -5.345 2.864) 6.804 4.538 ( 3.760 6.512 4.634) 8.833 4.663 ( -2.119 -3.670 3.346) 5.400 4.709 ( 1.502 2.601 -5.063) 5.887 4.732 ( 0.979 1.695 1.375) 2.392 4.863 ( 1.936 3.354 -4.916) 6.258 4.900 ( 4.998 8.656 -1.821) 10.160 4.966 ( -0.816 -1.413 1.284) 2.076 5.124 ( -0.650 -1.126 -0.606) 1.435 5.187 ( 1.721 2.981 1.382) 3.710 5.260 ( 0.846 1.466 1.732) 2.422 5.329 ( 0.999 1.731 2.769) 3.415 5.366 ( -0.125 -0.216 -3.978) 3.985 5.446 ( -0.561 -0.972 3.025) 3.226 5.531 ( 0.519 0.899 2.899) 3.079 5.616 ( 0.668 1.157 5.298) 5.464 5.693 ( -2.935 -5.084 3.260) 6.715 5.727 ( 1.293 2.240 11.138) 11.434 5.859 ( 0.712 1.234 6.028) 6.194 5.877 ( 0.791 1.369 3.542) 3.879 5.947 ( 0.344 0.596 -3.072) 3.148 6.015 ( -5.628 -9.749 -3.748) 11.864 6.091 ( -3.228 -5.591 1.803) 6.703 6.213 ( -0.916 -1.586 3.754) 4.177 6.284 ( -0.021 -0.037 -0.333) 0.336 6.345 ( -0.401 -0.694 2.501) 2.626 6.359 ( -5.928 -10.267 -0.080) 11.855 6.493 ( -0.795 -1.377 3.804) 4.122 6.510 ( -1.764 -3.055 1.655) 3.897 6.539 ( 0.486 0.842 1.422) 1.722 6.604 ( 0.523 0.905 5.185) 5.290 6.711 ( 1.158 2.005 -6.050) 6.478 6.871 ( -4.059 -7.031 -7.099) 10.785 6.887 ( -2.093 -3.626 -6.399) 7.647 6.966 ( -0.967 -1.674 -3.901) 4.354 6.987 ( -0.950 -1.645 -6.652) 6.918 7.062 ( 1.052 1.822 -8.864) 9.110 7.186 ( 0.538 0.931 -4.319) 4.451 7.272 ( 0.625 1.083 -3.311) 3.539 7.313 ( -0.070 -0.122 -6.529) 6.530 7.493 ( 4.933 8.545 -11.632) 15.253 7.522 ( 1.481 2.566 -3.015) 4.227 7.590 ( 0.622 1.077 -3.547) 3.759 7.822 ( 4.859 8.416 -4.158) 10.570 7.973 ( 1.211 2.097 4.878) 5.446 8.004 ( 0.474 0.820 -0.104) 0.953 8.059 ( 1.622 2.810 0.544) 3.290 8.270 ( 1.569 2.718 -6.225) 6.971 8.313 ( -1.095 -1.896 -1.681) 2.760 8.546 ( 1.357 2.351 0.811) 2.833 8.629 ( 0.995 1.723 2.913) 3.527 8.686 ( 2.332 4.040 -0.059) 4.665 8.708 ( 0.131 0.227 -1.338) 1.364 8.956 ( -2.721 -4.714 -5.241) 7.556 9.085 ( 0.543 0.940 -0.064) 1.087 9.335 ( -1.323 -2.291 2.864) 3.898 9.349 ( -1.654 -2.865 2.421) 4.099 9.961 ( -1.315 -2.277 20.753) 20.919 9.981 ( -0.365 -0.633 21.128) 21.140 10.291 ( 2.252 3.901 10.575) 11.495 10.785 ( -2.125 -3.680 1.758) 4.598 11.182 ( 7.264 12.582 -9.462) 17.338 11.261 ( -1.116 -1.934 -14.144) 14.320 11.356 ( 1.707 2.956 -13.521) 13.946 12.649 ( -18.763 -32.499 4.348) 37.778 13.395 ( 1.692 2.931 -0.055) 3.385 13.419 ( 0.896 1.551 -5.995) 6.257 16.197 ( -2.553 -4.421 -0.260) 5.112 16.299 ( -0.268 -0.465 -0.745) 0.918 16.384 ( -1.101 -1.908 -0.059) 2.204 16.490 ( 1.813 3.139 0.025) 3.625 16.861 ( -0.024 -0.041 0.586) 0.588 16.898 ( 0.176 0.305 0.290) 0.456 16.993 ( 1.077 1.865 -0.800) 2.298 17.008 ( 0.364 0.631 -1.277) 1.471 17.434 ( -2.369 -4.103 1.556) 4.986 17.553 ( 1.939 3.359 1.180) 4.054 17.614 ( -2.290 -3.966 -1.401) 4.789 17.722 ( 2.327 4.031 -1.550) 4.906 17.914 ( 0.843 1.460 -0.761) 1.850 17.985 ( 2.564 4.442 -1.100) 5.245 18.235 ( -0.296 -0.513 0.864) 1.047 18.361 ( 2.496 4.324 0.824) 5.060 19.787 ( 0.680 1.178 17.565) 17.617 20.180 ( -6.655 -11.526 20.363) 24.327 20.532 ( 0.834 1.445 -17.906) 17.984 20.810 ( -2.048 -3.547 -11.618) 12.318 21.373 ( -1.693 -2.932 3.563) 4.915 21.695 ( -0.541 -0.938 -1.114) 1.553 21.764 ( 0.398 0.689 2.923) 3.029 21.895 ( -1.815 -3.144 2.344) 4.321 26.336 ( 1.321 2.288 -0.093) 2.644 26.587 ( -1.158 -2.006 -0.343) 2.341 26.684 ( 0.097 0.168 0.305) 0.361 26.747 ( -0.017 -0.029 -0.537) 0.538 27.965 ( 1.647 2.852 0.705) 3.368 28.071 ( 1.845 3.196 -0.916) 3.802 28.308 ( -1.947 -3.373 1.133) 4.056 28.451 ( -2.291 -3.969 -1.259) 4.753 34.570 ( 2.093 3.626 -0.246) 4.194 34.911 ( 7.371 12.767 -2.979) 15.040 35.728 ( -3.013 -5.219 -0.825) 6.083 35.955 ( 2.307 3.995 -2.282) 5.147 37.142 ( 0.563 0.975 1.998) 2.293 37.210 ( 1.215 2.104 4.119) 4.782 37.515 ( -0.388 -0.672 -2.158) 2.293 37.670 ( 0.183 0.317 -7.125) 7.134 38.140 ( -0.325 -0.563 3.195) 3.260 38.311 ( 4.447 7.703 6.909) 11.263 38.446 ( 0.076 0.132 -3.592) 3.595 38.807 ( -0.715 -1.239 5.261) 5.452 38.859 ( 1.640 2.841 4.747) 5.771 39.060 ( 10.513 18.209 -21.469) 30.050 39.854 ( -1.842 -3.191 -6.901) 7.823 40.035 ( 3.551 6.151 -11.358) 13.395 ======================= Grid point 119 (22/32) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 6.748 11.057 10.848) 16.896 1.808 ( 6.764 12.334 9.296) 16.861 2.045 ( -2.549 0.837 -1.558) 3.102 2.210 ( -0.891 -3.140 7.583) 8.255 2.373 ( -2.680 -3.589 4.045) 6.035 2.455 ( -2.685 -4.255 -1.961) 5.399 2.522 ( 0.071 -8.398 -0.250) 8.402 2.559 ( -0.608 -1.660 -1.662) 2.426 2.609 ( 4.079 4.402 -6.462) 8.819 2.854 ( -3.242 -7.589 5.180) 9.743 2.971 ( 4.681 6.850 6.683) 10.654 3.129 ( -1.251 5.142 -5.090) 7.343 3.205 ( 1.933 -2.598 -2.771) 4.262 3.329 ( -4.680 -4.212 -2.443) 6.753 3.378 ( -1.822 -4.245 -6.774) 8.199 3.527 ( -2.044 -4.513 1.771) 5.261 3.666 ( 3.205 -1.853 5.318) 6.480 3.700 ( 4.751 8.513 8.909) 13.207 3.923 ( 0.076 -2.302 0.015) 2.303 3.970 ( -5.368 -0.076 -1.230) 5.507 4.007 ( -8.214 -1.536 1.609) 8.510 4.155 ( 5.394 -3.128 1.181) 6.346 4.218 ( -1.037 -3.927 3.842) 5.591 4.276 ( -1.295 -2.929 2.182) 3.875 4.336 ( 2.304 -3.710 2.539) 5.052 4.410 ( 2.398 0.701 -2.142) 3.291 4.475 ( -0.671 -2.838 -3.303) 4.406 4.594 ( -2.732 2.604 1.271) 3.983 4.676 ( 2.685 3.863 1.960) 5.097 4.728 ( 0.563 6.825 4.057) 7.960 4.857 ( 7.078 -1.595 1.255) 7.363 4.907 ( -0.277 3.515 -2.363) 4.244 4.984 ( 0.332 -0.296 3.071) 3.103 5.057 ( -0.540 -4.021 3.621) 5.438 5.078 ( 5.488 5.492 -0.936) 7.820 5.197 ( -4.434 -3.578 1.106) 5.804 5.224 ( 0.862 -1.829 1.442) 2.483 5.328 ( -0.787 -1.254 -3.704) 3.989 5.370 ( 2.009 -0.556 0.689) 2.195 5.389 ( -3.420 -3.544 2.127) 5.365 5.532 ( -3.417 1.833 3.677) 5.344 5.605 ( -2.117 -2.859 -0.171) 3.561 5.654 ( -2.936 -1.557 1.352) 3.588 5.800 ( 1.698 6.588 4.427) 8.116 5.835 ( -2.895 -4.848 -1.254) 5.784 5.911 ( 5.063 2.767 -0.430) 5.786 5.937 ( 2.606 1.062 0.363) 2.837 5.992 ( 2.287 4.953 6.684) 8.627 6.038 ( -2.241 2.884 -1.106) 3.816 6.145 ( -5.207 -0.184 -0.721) 5.260 6.227 ( 1.233 -1.432 2.753) 3.339 6.259 ( -6.975 2.803 0.633) 7.544 6.386 ( 3.523 -1.397 1.664) 4.139 6.453 ( -1.783 -0.729 1.730) 2.589 6.490 ( 1.229 -0.675 2.346) 2.733 6.572 ( 1.183 0.878 3.168) 3.494 6.652 ( 1.536 -1.455 -2.061) 2.954 6.729 ( -1.074 2.012 -5.541) 5.992 6.773 ( -3.333 -0.656 -3.108) 4.604 6.822 ( -0.601 -4.328 -3.491) 5.593 6.895 ( -2.391 1.916 -5.555) 6.344 6.993 ( 3.750 -2.468 -8.383) 9.510 7.063 ( -1.225 -2.316 -7.717) 8.149 7.222 ( 1.926 1.591 0.344) 2.522 7.311 ( 1.167 2.564 -4.830) 5.592 7.337 ( 0.678 2.575 -0.659) 2.743 7.530 ( -4.629 0.336 -3.452) 5.784 7.554 ( -3.317 5.885 -5.580) 8.762 7.694 ( 9.055 3.311 -9.222) 13.342 7.930 ( -1.002 4.019 0.293) 4.152 7.987 ( -2.379 4.128 -2.941) 5.599 8.038 ( 1.481 1.808 -3.129) 3.906 8.104 ( 3.487 -2.580 -3.201) 5.391 8.325 ( 4.874 -1.086 -6.204) 7.964 8.351 ( 6.146 2.404 1.417) 6.750 8.562 ( -0.931 -3.362 -3.714) 5.096 8.635 ( -0.710 -3.216 2.437) 4.097 8.674 ( -0.843 -1.580 1.899) 2.611 8.735 ( -0.091 1.092 -2.168) 2.429 8.879 ( -1.136 -3.142 -5.694) 6.602 9.101 ( 0.514 0.388 1.268) 1.422 9.284 ( -2.543 0.609 3.054) 4.021 9.312 ( -0.992 -1.750 2.725) 3.387 9.924 ( -0.190 -2.116 21.175) 21.281 10.013 ( 1.979 4.383 20.333) 20.894 10.301 ( -4.521 1.819 13.424) 14.281 10.726 ( 1.018 -5.206 2.787) 5.992 11.230 ( -2.202 2.158 -12.809) 13.175 11.347 ( 6.369 2.352 -7.782) 10.327 11.438 ( 3.048 3.454 -9.039) 10.145 12.060 ( -19.625 -22.443 -1.708) 29.863 13.433 ( 0.066 2.248 -2.843) 3.625 13.465 ( 2.707 0.563 -2.397) 3.660 16.114 ( -2.413 -3.621 -0.357) 4.366 16.283 ( -0.557 -0.863 -0.984) 1.422 16.358 ( 1.219 -3.711 0.001) 3.906 16.539 ( 0.330 3.300 0.124) 3.319 16.859 ( -0.390 0.250 0.861) 0.978 16.890 ( -0.181 -1.123 0.723) 1.348 16.978 ( -3.221 2.620 -1.135) 4.305 17.059 ( 3.698 -0.723 -1.662) 4.118 17.366 ( -0.823 -4.158 1.941) 4.662 17.545 ( -0.575 -4.874 -1.734) 5.205 17.641 ( 2.269 6.452 1.037) 6.917 17.833 ( 3.320 8.544 -1.861) 9.354 17.917 ( -1.313 0.079 -0.427) 1.383 18.062 ( 2.831 1.754 -0.862) 3.440 18.193 ( -4.509 -0.041 0.342) 4.522 18.443 ( 4.102 0.485 0.333) 4.144 19.817 ( 1.317 1.571 18.315) 18.429 20.004 ( -4.836 -5.752 21.347) 22.631 20.567 ( 1.479 1.853 -17.616) 17.775 20.736 ( -2.652 -3.356 -14.288) 14.914 21.333 ( -0.954 -1.117 2.918) 3.266 21.681 ( -0.347 -0.419 -1.424) 1.524 21.780 ( 0.609 0.779 2.801) 2.971 21.848 ( -1.331 -1.632 2.259) 3.088 26.385 ( 1.823 2.409 -0.166) 3.025 26.543 ( -1.657 -2.220 -0.443) 2.805 26.687 ( 0.106 0.162 0.306) 0.362 26.750 ( 0.104 0.210 -0.662) 0.703 28.027 ( 2.413 3.054 0.896) 3.994 28.141 ( 2.636 3.417 -1.238) 4.490 28.237 ( -2.629 -3.336 1.282) 4.437 28.372 ( -2.799 -3.607 -1.799) 4.907 34.638 ( 1.665 3.371 -0.340) 3.775 35.134 ( 7.670 8.370 -1.583) 11.463 35.606 ( -4.824 -6.636 -1.041) 8.270 36.016 ( 1.367 2.257 -1.684) 3.131 37.161 ( 0.275 1.344 2.324) 2.699 37.238 ( 1.012 0.045 4.491) 4.603 37.506 ( -0.500 0.458 -2.363) 2.459 37.650 ( -0.542 -2.625 -5.507) 6.125 38.129 ( -0.222 -0.568 2.202) 2.285 38.442 ( 0.713 3.044 1.756) 3.586 38.470 ( 4.164 3.854 4.085) 6.992 38.772 ( -0.853 -2.984 7.653) 8.258 38.906 ( 0.891 2.608 8.127) 8.581 39.319 ( 4.808 9.662 -18.141) 21.109 39.791 ( -0.481 -5.331 -10.579) 11.856 40.147 ( 2.651 5.143 -16.266) 17.264 ======================= Grid point 120 (23/32) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -4.321 7.485 7.084) 11.175 1.912 ( -2.070 3.585 2.680) 4.931 2.043 ( -2.176 3.769 1.969) 4.777 2.152 ( -1.941 3.363 12.330) 12.927 2.372 ( 2.144 -3.713 -5.908) 7.300 2.380 ( 1.975 -3.420 2.088) 4.467 2.479 ( 4.276 -7.406 -4.141) 9.502 2.608 ( 2.722 -4.715 5.732) 7.906 2.631 ( -1.558 2.698 -3.097) 4.393 2.769 ( 2.548 -4.413 -0.832) 5.164 3.052 ( 0.152 -0.263 2.835) 2.851 3.138 ( -0.717 1.243 -3.268) 3.569 3.152 ( 4.010 -6.946 -4.104) 9.009 3.273 ( -1.271 2.201 -2.011) 3.241 3.333 ( -0.740 1.282 2.360) 2.786 3.534 ( 3.043 -5.271 0.404) 6.100 3.683 ( 1.604 -2.779 4.467) 5.500 3.739 ( -1.158 2.006 0.333) 2.340 3.836 ( -0.711 1.232 -2.198) 2.618 3.984 ( -4.131 7.156 0.843) 8.306 4.006 ( 2.287 -3.961 8.137) 9.334 4.158 ( 3.416 -5.916 2.004) 7.119 4.211 ( -0.692 1.198 7.004) 7.139 4.262 ( -0.904 1.566 5.587) 5.872 4.319 ( 1.242 -2.151 -1.201) 2.759 4.445 ( 1.470 -2.546 -2.886) 4.120 4.462 ( 0.155 -0.269 -1.135) 1.176 4.584 ( -1.525 2.642 -1.600) 3.445 4.703 ( -2.764 4.788 -1.618) 5.760 4.811 ( 1.500 -2.598 4.513) 5.419 4.885 ( 3.013 -5.219 8.539) 10.451 4.936 ( 2.051 -3.553 -2.946) 5.051 4.956 ( -1.136 1.967 5.615) 6.057 5.039 ( 0.153 -0.264 3.983) 3.995 5.094 ( 0.479 -0.830 -0.334) 1.015 5.195 ( 0.408 -0.707 -3.334) 3.432 5.237 ( -0.957 1.658 0.799) 2.074 5.263 ( 2.025 -3.507 1.853) 4.453 5.363 ( 1.079 -1.869 -2.010) 2.949 5.388 ( 1.507 -2.611 1.059) 3.195 5.505 ( -0.113 0.196 -0.529) 0.576 5.569 ( -0.005 0.008 6.859) 6.859 5.585 ( 0.008 -0.013 -3.385) 3.385 5.783 ( -1.515 2.623 -1.548) 3.402 5.890 ( -0.925 1.602 -0.612) 1.949 5.949 ( -0.289 0.501 3.470) 3.518 5.974 ( -4.006 6.938 -5.808) 9.895 6.021 ( -3.356 5.812 -1.486) 6.874 6.054 ( -2.621 4.540 7.792) 9.392 6.120 ( 0.023 -0.040 1.476) 1.476 6.217 ( -0.488 0.846 0.990) 1.391 6.235 ( -0.886 1.534 3.973) 4.350 6.418 ( 0.091 -0.157 3.111) 3.116 6.422 ( 1.612 -2.792 -1.094) 3.405 6.523 ( -0.720 1.247 0.990) 1.747 6.583 ( 1.384 -2.397 0.873) 2.902 6.650 ( 1.735 -3.005 -1.229) 3.681 6.660 ( -1.804 3.125 -3.061) 4.732 6.760 ( -2.691 4.662 -4.815) 7.222 6.834 ( 0.155 -0.268 -5.008) 5.018 6.884 ( 1.342 -2.324 -3.117) 4.113 7.007 ( 0.583 -1.010 -5.977) 6.090 7.073 ( 2.011 -3.483 -10.700) 11.431 7.254 ( -0.688 1.192 3.285) 3.562 7.336 ( -2.023 3.504 -5.717) 7.004 7.346 ( -0.708 1.227 3.377) 3.662 7.452 ( -0.920 1.594 -3.318) 3.794 7.565 ( -3.457 5.987 -6.850) 9.732 7.846 ( -2.105 3.647 -4.612) 6.245 7.866 ( 1.072 -1.857 -5.243) 5.665 8.003 ( -3.002 5.200 -8.231) 10.188 8.032 ( 0.200 -0.346 -0.663) 0.774 8.144 ( 0.128 -0.222 -3.904) 3.912 8.410 ( 4.218 -7.305 -4.782) 9.697 8.447 ( 2.815 -4.875 -2.941) 6.351 8.476 ( 1.629 -2.822 -0.326) 3.275 8.577 ( 2.339 -4.052 3.520) 5.855 8.683 ( -1.285 2.226 0.278) 2.586 8.723 ( 0.109 -0.189 -4.400) 4.405 8.860 ( 1.386 -2.401 -3.773) 4.682 9.107 ( 0.334 -0.578 2.099) 2.203 9.274 ( -1.190 2.061 3.489) 4.224 9.288 ( -0.460 0.796 2.635) 2.791 9.913 ( 1.351 -2.340 21.213) 21.385 10.084 ( -3.729 6.459 20.284) 21.612 10.233 ( -1.751 3.033 13.305) 13.759 10.717 ( 3.615 -6.261 3.628) 8.089 11.224 ( -2.253 3.902 -12.174) 12.981 11.435 ( -0.276 0.478 -2.863) 2.916 11.519 ( 2.389 -4.139 -8.012) 9.329 11.712 ( 1.698 -2.941 -7.627) 8.349 13.444 ( -0.646 1.119 -3.360) 3.600 13.492 ( 0.600 -1.038 -1.259) 1.738 16.074 ( 0.835 -1.446 -0.365) 1.710 16.274 ( 0.505 -0.875 -1.130) 1.516 16.351 ( 2.350 -4.071 0.029) 4.701 16.558 ( -1.511 2.617 0.186) 3.028 16.855 ( -0.325 0.563 0.907) 1.116 16.883 ( 0.549 -0.951 0.997) 1.483 16.962 ( -1.984 3.437 -1.151) 4.132 17.088 ( 1.021 -1.769 -1.919) 2.803 17.339 ( 1.896 -3.284 2.068) 4.320 17.516 ( 2.504 -4.337 -1.876) 5.347 17.702 ( -3.084 5.342 0.782) 6.218 17.897 ( 0.131 -0.227 -0.199) 0.329 17.926 ( -4.142 7.174 -1.754) 8.467 18.092 ( 0.151 -0.262 -0.434) 0.529 18.135 ( -0.771 1.336 -0.239) 1.561 18.481 ( 1.468 -2.543 0.051) 2.937 19.845 ( -0.429 0.743 18.966) 18.985 19.928 ( 0.797 -1.381 20.703) 20.764 20.597 ( -0.555 0.961 -17.179) 17.215 20.688 ( 0.784 -1.358 -15.744) 15.822 21.320 ( 0.087 -0.151 2.614) 2.619 21.676 ( 0.043 -0.075 -1.483) 1.486 21.792 ( -0.223 0.387 2.681) 2.718 21.826 ( 0.291 -0.504 2.376) 2.446 26.420 ( -0.693 1.201 -0.228) 1.405 26.510 ( 0.678 -1.175 -0.401) 1.415 26.689 ( -0.040 0.069 0.315) 0.325 26.752 ( -0.081 0.140 -0.731) 0.748 28.074 ( -0.820 1.421 1.017) 1.930 28.188 ( 0.863 -1.495 1.267) 2.141 28.192 ( -0.958 1.659 -1.437) 2.395 28.320 ( 0.965 -1.672 -1.882) 2.696 34.669 ( -1.083 1.877 -0.384) 2.201 35.266 ( -1.375 2.381 -1.138) 2.975 35.504 ( 2.042 -3.536 -1.180) 4.251 36.038 ( -0.516 0.895 -1.440) 1.772 37.170 ( -0.708 1.227 2.502) 2.875 37.246 ( 0.642 -1.111 4.434) 4.616 37.505 ( -0.743 1.286 -2.526) 2.930 37.629 ( 1.490 -2.581 -4.757) 5.613 38.124 ( 0.194 -0.335 1.806) 1.847 38.451 ( -0.378 0.654 -0.978) 1.236 38.545 ( -1.526 2.643 6.619) 7.289 38.743 ( 1.947 -3.372 9.830) 10.573 38.927 ( -1.136 1.968 9.508) 9.776 39.401 ( -3.408 5.902 -14.511) 16.032 39.758 ( 3.353 -5.807 -13.342) 14.933 40.194 ( -1.350 2.338 -17.486) 17.693 ======================= Grid point 127 (24/32) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 5.960 10.324 4.523) 12.750 1.976 ( 0.933 1.616 2.578) 3.183 2.089 ( 1.739 3.013 1.465) 3.775 2.230 ( 3.485 6.035 9.421) 11.718 2.286 ( -2.379 -4.120 3.148) 5.705 2.359 ( -2.280 -3.949 -1.616) 4.838 2.381 ( -2.609 -4.518 -2.203) 5.663 2.531 ( -0.551 -0.955 -0.382) 1.167 2.624 ( -6.338 -10.977 4.177) 13.346 2.763 ( 3.559 6.164 -6.147) 9.405 3.010 ( -1.131 -1.959 -1.581) 2.760 3.061 ( -5.311 -9.199 -2.916) 11.015 3.182 ( 0.777 1.347 3.944) 4.239 3.324 ( 1.409 2.440 -1.785) 3.335 3.367 ( 0.932 1.614 1.163) 2.197 3.429 ( -2.497 -4.325 3.122) 5.890 3.672 ( 2.073 3.590 1.862) 4.544 3.775 ( -2.752 -4.767 -3.066) 6.301 3.814 ( -3.179 -5.507 0.815) 6.411 4.007 ( 4.184 7.246 6.765) 10.760 4.028 ( -0.446 -0.772 0.955) 1.306 4.083 ( -0.933 -1.616 -0.200) 1.877 4.234 ( 2.305 3.993 4.315) 6.315 4.264 ( 0.192 0.333 3.282) 3.305 4.304 ( -1.145 -1.984 2.502) 3.392 4.444 ( 0.088 0.152 -1.846) 1.854 4.449 ( 0.932 1.614 -1.292) 2.267 4.637 ( 0.972 1.684 1.553) 2.488 4.727 ( 1.424 2.466 3.481) 4.497 4.783 ( -1.483 -2.568 -2.017) 3.586 4.812 ( -0.793 -1.373 10.191) 10.313 4.882 ( -1.742 -3.017 -3.997) 5.303 5.010 ( 0.635 1.099 5.023) 5.181 5.024 ( -0.021 -0.036 4.738) 4.738 5.128 ( 0.632 1.094 -0.356) 1.312 5.141 ( 0.200 0.346 0.658) 0.770 5.192 ( -0.609 -1.054 -6.541) 6.654 5.273 ( -4.088 -7.081 0.040) 8.177 5.329 ( 0.965 1.671 -0.406) 1.972 5.371 ( -0.400 -0.693 1.485) 1.687 5.551 ( -0.401 -0.694 1.601) 1.791 5.553 ( -0.713 -1.235 2.591) 2.958 5.578 ( -1.657 -2.870 4.449) 5.548 5.834 ( 0.679 1.177 1.776) 2.237 5.866 ( -0.148 -0.256 3.394) 3.407 5.965 ( 2.165 3.749 -3.019) 5.278 6.045 ( 2.914 5.047 -2.979) 6.545 6.089 ( -1.593 -2.759 -1.909) 3.714 6.108 ( 3.187 5.520 2.736) 6.936 6.134 ( 2.229 3.860 -0.795) 4.527 6.233 ( 1.972 3.415 6.431) 7.544 6.272 ( -0.749 -1.297 0.664) 1.638 6.379 ( -0.482 -0.835 1.460) 1.750 6.426 ( -1.876 -3.249 0.499) 3.785 6.492 ( 2.174 3.766 0.483) 4.375 6.582 ( -1.013 -1.755 -1.113) 2.312 6.586 ( -2.717 -4.706 -2.356) 5.923 6.720 ( -0.502 -0.870 0.433) 1.094 6.764 ( 0.124 0.214 -0.810) 0.847 6.882 ( 0.317 0.549 -6.434) 6.465 6.897 ( 3.446 5.968 -7.570) 10.237 6.993 ( 0.556 0.963 -9.719) 9.782 6.996 ( -2.209 -3.826 -7.326) 8.555 7.270 ( 1.900 3.291 3.878) 5.430 7.355 ( -1.025 -1.775 4.038) 4.529 7.378 ( 2.319 4.017 -3.138) 5.600 7.473 ( -2.550 -4.417 -3.259) 6.053 7.670 ( 2.109 3.652 -7.292) 8.424 7.779 ( 4.046 7.007 -8.403) 11.665 7.941 ( -4.201 -7.277 -7.096) 10.998 8.011 ( 1.228 2.126 3.057) 3.921 8.107 ( 3.084 5.342 -6.823) 9.198 8.139 ( 3.157 5.469 -5.331) 8.264 8.269 ( -2.022 -3.502 -6.422) 7.589 8.387 ( -3.631 -6.290 -0.637) 7.291 8.430 ( 0.388 0.672 0.414) 0.879 8.545 ( -3.477 -6.023 3.544) 7.806 8.699 ( 1.636 2.833 -2.374) 4.042 8.736 ( -0.534 -0.926 -4.141) 4.276 8.825 ( -1.397 -2.420 -2.721) 3.900 9.101 ( -0.074 -0.128 2.180) 2.185 9.295 ( 0.276 0.479 3.312) 3.358 9.300 ( -0.005 -0.009 3.642) 3.642 9.891 ( -0.550 -0.952 20.828) 20.857 10.148 ( 4.993 8.649 18.593) 21.106 10.298 ( -1.936 -3.353 16.136) 16.594 10.623 ( -2.364 -4.095 1.781) 5.053 11.306 ( 2.877 4.982 -11.624) 12.970 11.386 ( 1.530 2.649 -6.145) 6.864 11.464 ( -1.014 -1.756 -5.348) 5.720 11.712 ( -7.039 -12.191 -7.087) 15.761 13.464 ( 0.266 0.461 -3.015) 3.061 13.470 ( 0.308 0.533 -1.437) 1.563 16.057 ( -1.115 -1.931 -0.420) 2.269 16.272 ( -0.074 -0.127 -0.560) 0.579 16.300 ( -1.166 -2.020 -0.145) 2.337 16.584 ( 0.743 1.288 0.191) 1.499 16.865 ( 0.093 0.162 0.933) 0.951 16.869 ( -0.395 -0.684 0.835) 1.149 17.021 ( 0.628 1.088 -1.466) 1.930 17.049 ( 0.087 0.151 -1.599) 1.608 17.303 ( -1.200 -2.078 2.210) 3.262 17.470 ( -1.391 -2.410 -1.910) 3.375 17.768 ( 3.614 6.259 0.705) 7.262 17.888 ( -1.860 -3.222 0.145) 3.723 18.004 ( 4.978 8.622 -1.590) 10.082 18.087 ( 0.450 0.780 -0.836) 1.229 18.158 ( -2.388 -4.136 -0.604) 4.814 18.443 ( -0.040 -0.070 -0.055) 0.097 19.853 ( 1.273 2.206 19.163) 19.331 19.916 ( -2.059 -3.566 20.419) 20.830 20.608 ( 1.419 2.458 -17.124) 17.358 20.673 ( -1.801 -3.120 -15.978) 16.379 21.319 ( -0.203 -0.351 2.582) 2.614 21.675 ( -0.086 -0.149 -1.480) 1.490 21.796 ( 0.544 0.942 2.653) 2.867 21.821 ( -0.692 -1.199 2.423) 2.790 26.434 ( 1.531 2.652 -0.251) 3.072 26.496 ( -1.491 -2.582 -0.373) 3.005 26.690 ( 0.049 0.084 0.324) 0.338 26.753 ( 0.086 0.148 -0.749) 0.768 28.090 ( 1.974 3.420 1.066) 4.090 28.171 ( -2.039 -3.532 1.233) 4.261 28.211 ( 2.196 3.803 -1.538) 4.653 28.300 ( -2.215 -3.837 -1.816) 4.789 34.691 ( 1.034 1.792 -0.395) 2.106 35.288 ( 4.500 7.795 -1.211) 9.082 35.466 ( -4.451 -7.710 -1.147) 8.977 36.047 ( 0.537 0.930 -1.438) 1.795 37.190 ( 0.890 1.541 2.908) 3.410 37.227 ( -0.618 -1.070 3.885) 4.076 37.528 ( 1.020 1.767 -2.815) 3.477 37.592 ( -1.739 -3.012 -4.052) 5.340 38.121 ( -0.155 -0.268 1.539) 1.570 38.458 ( 0.155 0.268 -1.562) 1.593 38.579 ( 3.254 5.636 8.739) 10.896 38.700 ( -2.527 -4.377 8.565) 9.945 38.948 ( 0.784 1.357 10.428) 10.545 39.487 ( 4.565 7.906 -15.486) 17.977 39.672 ( -3.847 -6.663 -12.979) 15.088 40.218 ( 1.207 2.091 -17.207) 17.376 ======================= Grid point 165 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -0.000 0.000 0.000) 0.000 1.327 ( -0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.626 ( -0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 -0.000 -0.000) 0.000 2.764 ( -0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 -0.000) 0.000 3.460 ( 0.000 -0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.609 ( -0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.818 ( -0.000 0.000 0.000) 0.000 4.146 ( -0.000 0.000 0.000) 0.000 4.146 ( -0.000 0.000 0.000) 0.000 4.160 ( -0.000 0.000 -0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.540 ( -0.000 0.000 -0.000) 0.000 4.540 ( 0.000 0.000 -0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.733 ( -0.000 0.000 0.000) 0.000 4.733 ( -0.000 0.000 0.000) 0.000 4.873 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 -0.000) 0.000 4.983 ( 0.000 -0.000 0.000) 0.000 5.094 ( -0.000 0.000 0.000) 0.000 5.094 ( -0.000 0.000 0.000) 0.000 5.189 ( -0.000 0.000 -0.000) 0.000 5.293 ( -0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.470 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 -0.000 -0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 6.197 ( -0.000 0.000 0.000) 0.000 6.197 ( -0.000 0.000 0.000) 0.000 6.288 ( 0.000 0.000 0.000) 0.000 6.453 ( -0.000 0.000 0.000) 0.000 6.453 ( -0.000 0.000 0.000) 0.000 6.544 ( -0.000 0.000 0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.579 ( -0.000 0.000 0.000) 0.000 6.638 ( -0.000 0.000 -0.000) 0.000 6.638 ( 0.000 0.000 -0.000) 0.000 6.811 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 6.915 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 6.931 ( -0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.231 ( 0.000 0.000 0.000) 0.000 7.322 ( -0.000 0.000 0.000) 0.000 7.482 ( 0.000 -0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.973 ( 0.000 0.000 0.000) 0.000 7.973 ( 0.000 0.000 0.000) 0.000 8.137 ( 0.000 0.000 0.000) 0.000 8.137 ( 0.000 0.000 0.000) 0.000 8.419 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 -0.000) 0.000 8.577 ( -0.000 0.000 0.000) 0.000 8.577 ( -0.000 0.000 0.000) 0.000 8.624 ( 0.000 0.000 0.000) 0.000 9.050 ( -0.000 0.000 0.000) 0.000 9.050 ( 0.000 0.000 0.000) 0.000 9.433 ( 0.000 0.000 0.000) 0.000 9.433 ( 0.000 0.000 0.000) 0.000 9.882 ( 0.000 0.000 0.000) 0.000 10.308 ( 0.000 0.000 0.000) 0.000 10.308 ( 0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 10.866 ( 0.000 0.000 0.000) 0.000 11.125 ( -0.000 0.000 0.000) 0.000 11.125 ( -0.000 0.000 0.000) 0.000 13.327 ( -0.000 0.000 0.000) 0.000 13.327 ( 0.000 0.000 0.000) 0.000 13.540 ( 0.000 -0.000 0.000) 0.000 16.300 ( -0.000 0.000 0.000) 0.000 16.300 ( 0.000 0.000 0.000) 0.000 16.413 ( 0.000 0.000 0.000) 0.000 16.413 ( 0.000 0.000 0.000) 0.000 16.864 ( 0.000 0.000 0.000) 0.000 16.864 ( 0.000 0.000 0.000) 0.000 16.955 ( 0.000 0.000 0.000) 0.000 16.955 ( -0.000 0.000 0.000) 0.000 17.549 ( 0.000 0.000 0.000) 0.000 17.549 ( 0.000 0.000 0.000) 0.000 17.687 ( 0.000 0.000 0.000) 0.000 17.687 ( -0.000 0.000 0.000) 0.000 17.843 ( -0.000 0.000 0.000) 0.000 17.843 ( 0.000 0.000 0.000) 0.000 18.250 ( 0.000 0.000 0.000) 0.000 18.250 ( -0.000 0.000 0.000) 0.000 20.099 ( 0.000 0.000 0.000) 0.000 20.163 ( 0.000 0.000 -0.000) 0.000 20.686 ( 0.000 0.000 0.000) 0.000 20.734 ( 0.000 -0.000 -0.000) 0.000 21.491 ( 0.000 -0.000 0.000) 0.000 21.728 ( 0.000 0.000 0.000) 0.000 21.781 ( -0.000 0.000 0.000) 0.000 22.030 ( 0.000 -0.000 0.000) 0.000 26.289 ( 0.000 -0.000 0.000) 0.000 26.632 ( 0.000 -0.000 0.000) 0.000 26.685 ( -0.000 0.000 0.000) 0.000 26.748 ( 0.000 0.000 0.000) 0.000 27.913 ( 0.000 0.000 0.000) 0.000 28.000 ( 0.000 -0.000 0.000) 0.000 28.384 ( 0.000 0.000 0.000) 0.000 28.550 ( 0.000 0.000 0.000) 0.000 34.490 ( 0.000 0.000 0.000) 0.000 34.490 ( 0.000 0.000 0.000) 0.000 35.819 ( -0.000 0.000 0.000) 0.000 35.819 ( 0.000 0.000 0.000) 0.000 37.142 ( 0.000 0.000 0.000) 0.000 37.142 ( 0.000 0.000 0.000) 0.000 37.513 ( 0.000 0.000 0.000) 0.000 37.513 ( 0.000 0.000 0.000) 0.000 38.214 ( 0.000 0.000 -0.000) 0.000 38.214 ( 0.000 0.000 -0.000) 0.000 38.375 ( 0.000 0.000 0.000) 0.000 38.375 ( 0.000 0.000 0.000) 0.000 38.856 ( -0.000 0.000 0.000) 0.000 38.856 ( -0.000 0.000 0.000) 0.000 39.871 ( 0.000 0.000 0.000) 0.000 39.871 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 167 (26/32) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 10.341 5.970 0.000) 11.941 1.492 ( 13.608 7.856 0.000) 15.713 1.990 ( -3.045 -1.758 0.000) 3.516 2.092 ( 6.952 4.014 0.000) 8.028 2.533 ( -7.285 -4.206 -0.000) 8.412 2.587 ( -2.432 -1.404 0.000) 2.808 2.693 ( -1.511 -0.872 -0.000) 1.744 2.783 ( -6.521 -3.765 0.000) 7.530 2.787 ( 1.310 0.756 -0.000) 1.513 2.840 ( 2.294 1.324 0.000) 2.649 2.860 ( 4.437 2.562 -0.000) 5.123 2.871 ( 0.046 0.027 0.000) 0.054 3.184 ( 1.164 0.672 -0.000) 1.344 3.363 ( -5.733 -3.310 0.000) 6.619 3.529 ( 7.155 4.131 0.000) 8.262 3.551 ( -7.057 -4.075 0.000) 8.149 3.654 ( 3.788 2.187 0.000) 4.374 3.735 ( -6.028 -3.480 0.000) 6.961 3.735 ( 7.486 4.322 -0.000) 8.644 3.805 ( -0.964 -0.556 0.000) 1.113 4.113 ( 2.333 1.347 0.000) 2.694 4.248 ( -0.961 -0.555 0.000) 1.109 4.275 ( 7.840 4.526 0.000) 9.053 4.367 ( 10.273 5.931 -0.000) 11.862 4.385 ( 3.729 2.153 0.000) 4.306 4.488 ( -3.798 -2.193 0.000) 4.385 4.518 ( 0.433 0.250 0.000) 0.499 4.540 ( -2.629 -1.518 0.000) 3.036 4.572 ( 2.312 1.335 0.000) 2.670 4.728 ( 1.121 0.647 0.000) 1.295 4.761 ( -5.275 -3.046 0.000) 6.092 4.800 ( 4.572 2.640 0.000) 5.280 4.849 ( -7.550 -4.359 0.000) 8.717 5.052 ( -8.651 -4.995 0.000) 9.989 5.072 ( 3.796 2.192 0.000) 4.384 5.124 ( 2.692 1.554 0.000) 3.109 5.186 ( 6.964 4.021 0.000) 8.042 5.305 ( 0.197 0.114 0.000) 0.228 5.346 ( 3.768 2.176 0.000) 4.351 5.488 ( 1.273 0.735 0.000) 1.470 5.573 ( -5.945 -3.432 0.000) 6.864 5.707 ( -0.534 -0.308 0.000) 0.616 5.817 ( 0.863 0.498 -0.000) 0.997 5.823 ( 6.073 3.507 0.000) 7.013 5.912 ( -2.583 -1.491 0.000) 2.983 5.919 ( -2.651 -1.531 0.000) 3.061 5.949 ( -1.709 -0.987 0.000) 1.974 6.124 ( -6.961 -4.019 0.000) 8.038 6.236 ( -8.497 -4.906 0.000) 9.812 6.256 ( -6.344 -3.663 0.000) 7.325 6.259 ( 2.933 1.693 0.000) 3.387 6.465 ( 1.137 0.656 0.000) 1.313 6.487 ( -3.069 -1.772 0.000) 3.543 6.528 ( -10.513 -6.070 0.000) 12.139 6.549 ( 2.418 1.396 0.000) 2.792 6.601 ( -3.373 -1.947 -0.000) 3.895 6.711 ( 0.342 0.198 0.000) 0.395 6.725 ( -2.618 -1.511 0.000) 3.023 6.796 ( -6.441 -3.719 0.000) 7.438 6.839 ( -3.873 -2.236 0.000) 4.472 6.879 ( 3.132 1.808 -0.000) 3.616 6.938 ( 5.437 3.139 0.000) 6.279 7.025 ( -9.327 -5.385 0.000) 10.770 7.062 ( 3.009 1.737 0.000) 3.475 7.199 ( -0.321 -0.186 -0.000) 0.371 7.232 ( 1.817 1.049 -0.000) 2.099 7.301 ( 0.189 0.109 0.000) 0.218 7.489 ( 0.804 0.464 0.000) 0.928 7.527 ( 0.776 0.448 0.000) 0.896 7.638 ( 9.398 5.426 0.000) 10.852 8.002 ( 1.626 0.939 0.000) 1.878 8.025 ( 4.502 2.599 0.000) 5.198 8.033 ( -3.815 -2.202 -0.000) 4.405 8.155 ( 1.776 1.025 0.000) 2.051 8.352 ( -4.233 -2.444 0.000) 4.888 8.519 ( 3.281 1.894 0.000) 3.788 8.617 ( 3.167 1.829 0.000) 3.657 8.643 ( 1.597 0.922 -0.000) 1.844 8.647 ( 4.827 2.787 0.000) 5.574 8.984 ( -4.733 -2.732 0.000) 5.465 9.062 ( 1.061 0.613 0.000) 1.225 9.395 ( -3.225 -1.862 0.000) 3.723 9.416 ( -1.390 -0.802 0.000) 1.605 10.144 ( 11.627 6.713 0.000) 13.425 10.279 ( -1.415 -0.817 0.000) 1.634 10.309 ( 1.820 1.051 0.000) 2.101 10.853 ( -1.016 -0.586 0.000) 1.173 10.880 ( 11.554 6.671 0.000) 13.341 11.097 ( -2.340 -1.351 0.000) 2.702 11.136 ( 1.155 0.667 0.000) 1.333 13.202 ( -28.493 -16.450 0.000) 32.901 13.334 ( 0.767 0.443 -0.000) 0.886 13.354 ( 2.467 1.424 0.000) 2.848 16.260 ( -3.348 -1.933 0.000) 3.866 16.296 ( -0.461 -0.266 0.000) 0.532 16.410 ( -0.230 -0.133 0.000) 0.265 16.441 ( 2.100 1.213 0.000) 2.425 16.865 ( 0.092 0.053 0.000) 0.106 16.884 ( 1.453 0.839 0.000) 1.677 16.960 ( 0.177 0.102 0.000) 0.205 16.984 ( 2.318 1.338 0.000) 2.677 17.510 ( -3.007 -1.736 0.000) 3.472 17.538 ( -0.091 -0.053 0.000) 0.105 17.657 ( -2.507 -1.447 0.000) 2.895 17.677 ( -0.226 -0.131 0.000) 0.261 17.871 ( 1.915 1.105 0.000) 2.211 17.903 ( 4.733 2.733 0.000) 5.466 18.247 ( -0.624 -0.360 0.000) 0.720 18.305 ( 4.577 2.643 0.000) 5.286 20.113 ( 1.301 0.751 0.000) 1.503 20.167 ( 0.399 0.230 -0.000) 0.461 20.595 ( -7.349 -4.243 0.000) 8.486 20.686 ( -4.328 -2.499 -0.000) 4.998 21.458 ( -2.771 -1.600 0.000) 3.199 21.706 ( -1.627 -0.939 0.000) 1.879 21.786 ( 0.412 0.238 0.000) 0.475 21.978 ( -3.899 -2.251 0.000) 4.502 26.305 ( 1.475 0.852 0.000) 1.703 26.613 ( -1.586 -0.915 0.000) 1.831 26.686 ( 0.064 0.037 0.000) 0.074 26.744 ( -0.254 -0.146 0.000) 0.293 27.934 ( 1.910 1.103 0.000) 2.206 28.021 ( 1.937 1.118 0.000) 2.237 28.362 ( -2.007 -1.159 0.000) 2.318 28.504 ( -3.739 -2.159 0.000) 4.318 34.518 ( 2.431 1.404 0.000) 2.807 34.662 ( 13.443 7.761 0.000) 15.523 35.786 ( -3.052 -1.762 0.000) 3.524 35.866 ( 3.833 2.213 0.000) 4.426 37.149 ( 0.677 0.391 0.000) 0.782 37.204 ( 4.387 2.533 0.000) 5.066 37.503 ( -0.824 -0.476 0.000) 0.952 37.555 ( 2.873 1.659 0.000) 3.317 38.201 ( -1.127 -0.651 0.000) 1.301 38.281 ( 6.268 3.619 0.000) 7.237 38.386 ( 0.894 0.516 0.000) 1.032 38.545 ( 14.330 8.273 0.000) 16.547 38.864 ( 0.759 0.438 0.000) 0.877 38.883 ( 2.256 1.302 0.000) 2.605 39.840 ( -2.874 -1.659 0.000) 3.319 39.887 ( 1.416 0.818 0.000) 1.636 ======================= Grid point 169 (27/32) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 8.332 4.811 0.000) 9.621 1.798 ( 11.637 6.718 0.000) 13.437 1.937 ( -0.219 -0.127 0.000) 0.253 2.282 ( 9.410 5.433 0.000) 10.865 2.366 ( -7.102 -4.100 0.000) 8.201 2.544 ( -0.756 -0.436 0.000) 0.872 2.567 ( -7.826 -4.518 0.000) 9.036 2.614 ( -8.440 -4.873 0.000) 9.745 2.685 ( -7.124 -4.113 0.000) 8.226 2.880 ( 4.485 2.589 0.000) 5.178 3.000 ( 4.327 2.498 -0.000) 4.997 3.026 ( 7.293 4.210 0.000) 8.421 3.207 ( 2.289 1.321 -0.000) 2.643 3.259 ( -3.813 -2.202 0.000) 4.403 3.390 ( -7.801 -4.504 0.000) 9.008 3.604 ( -5.123 -2.958 0.000) 5.916 3.735 ( 5.382 3.108 0.000) 6.215 3.762 ( 4.361 2.518 0.000) 5.036 3.822 ( 7.690 4.440 0.000) 8.879 3.875 ( 5.043 2.912 0.000) 5.824 4.131 ( -9.677 -5.587 0.000) 11.175 4.220 ( 6.392 3.690 0.000) 7.381 4.287 ( -5.770 -3.331 0.000) 6.663 4.384 ( -5.878 -3.394 0.000) 6.787 4.406 ( -2.511 -1.450 0.000) 2.899 4.431 ( 2.122 1.225 -0.000) 2.451 4.480 ( -4.686 -2.706 0.000) 5.411 4.523 ( 0.362 0.209 0.000) 0.418 4.641 ( -3.587 -2.071 0.000) 4.142 4.733 ( 5.818 3.359 0.000) 6.718 4.823 ( 2.035 1.175 0.000) 2.350 4.841 ( 7.681 4.435 0.000) 8.869 4.879 ( 10.117 5.841 0.000) 11.682 5.000 ( 4.704 2.716 0.000) 5.432 5.122 ( -0.179 -0.103 0.000) 0.207 5.204 ( 3.930 2.269 0.000) 4.538 5.251 ( -1.773 -1.024 0.000) 2.047 5.307 ( -1.465 -0.846 0.000) 1.692 5.402 ( 1.341 0.774 0.000) 1.549 5.458 ( -4.229 -2.442 0.000) 4.884 5.548 ( 2.085 1.204 0.000) 2.407 5.666 ( -4.279 -2.470 0.000) 4.941 5.816 ( 0.045 0.026 -0.000) 0.052 5.834 ( -7.141 -4.123 0.000) 8.246 5.849 ( -3.536 -2.042 -0.000) 4.084 5.905 ( 0.107 0.062 -0.000) 0.123 5.924 ( 0.457 0.264 -0.000) 0.528 5.959 ( -5.913 -3.414 0.000) 6.827 6.095 ( -1.008 -0.582 0.000) 1.164 6.168 ( -2.949 -1.703 0.000) 3.406 6.198 ( -6.027 -3.480 -0.000) 6.959 6.341 ( -2.281 -1.317 -0.000) 2.634 6.460 ( 0.301 0.174 0.000) 0.347 6.477 ( -1.228 -0.709 0.000) 1.418 6.558 ( -0.586 -0.338 0.000) 0.677 6.594 ( -1.318 -0.761 -0.000) 1.522 6.640 ( -0.031 -0.018 -0.000) 0.036 6.680 ( -4.697 -2.712 0.000) 5.424 6.707 ( -0.313 -0.181 0.000) 0.361 6.795 ( -0.175 -0.101 0.000) 0.202 6.835 ( -4.372 -2.524 -0.000) 5.048 6.923 ( 0.838 0.484 0.000) 0.968 7.053 ( 1.383 0.799 0.000) 1.597 7.167 ( 5.140 2.967 0.000) 5.935 7.183 ( -1.204 -0.695 -0.000) 1.390 7.265 ( 2.562 1.479 0.000) 2.958 7.386 ( 5.291 3.055 0.000) 6.109 7.527 ( -1.608 -0.928 0.000) 1.856 7.541 ( 4.665 2.693 -0.000) 5.387 7.817 ( 5.089 2.938 0.000) 5.876 8.000 ( -2.687 -1.552 0.000) 3.103 8.005 ( 1.318 0.761 0.000) 1.521 8.109 ( 1.584 0.914 0.000) 1.829 8.218 ( 4.214 2.433 0.000) 4.866 8.326 ( 3.912 2.258 0.000) 4.517 8.551 ( 0.091 0.052 0.000) 0.105 8.676 ( 1.444 0.833 0.000) 1.667 8.682 ( 1.643 0.948 -0.000) 1.897 8.747 ( 3.932 2.270 0.000) 4.540 8.856 ( -7.127 -4.115 0.000) 8.229 9.092 ( 1.607 0.928 0.000) 1.855 9.319 ( -3.029 -1.749 0.000) 3.497 9.373 ( -2.649 -1.529 0.000) 3.059 10.186 ( -0.544 -0.314 0.000) 0.628 10.252 ( -1.395 -0.805 0.000) 1.611 10.391 ( 0.984 0.568 0.000) 1.137 10.830 ( -0.514 -0.297 0.000) 0.593 11.045 ( -2.002 -1.156 0.000) 2.312 11.189 ( 4.420 2.552 -0.000) 5.104 11.194 ( 13.405 7.739 0.000) 15.478 12.485 ( -34.713 -20.041 0.000) 40.083 13.360 ( 1.519 0.877 0.000) 1.754 13.422 ( 3.473 2.005 0.000) 4.010 16.172 ( -4.358 -2.516 0.000) 5.032 16.282 ( -0.652 -0.376 0.000) 0.752 16.406 ( -0.073 -0.042 0.000) 0.085 16.487 ( 1.926 1.112 0.000) 2.224 16.866 ( -0.046 -0.027 0.000) 0.053 16.906 ( 0.388 0.224 0.000) 0.448 16.947 ( -1.341 -0.774 0.000) 1.549 17.038 ( 2.445 1.411 0.000) 2.823 17.446 ( -2.553 -1.474 0.000) 2.948 17.571 ( 2.963 1.710 0.000) 3.421 17.598 ( -2.553 -1.474 0.000) 2.948 17.708 ( 3.443 1.988 0.000) 3.976 17.899 ( 0.410 0.237 0.000) 0.474 18.011 ( 4.750 2.743 0.000) 5.485 18.210 ( -2.978 -1.719 0.000) 3.439 18.417 ( 5.106 2.948 0.000) 5.896 20.155 ( 2.566 1.481 0.000) 2.963 20.181 ( 0.921 0.532 -0.000) 1.064 20.429 ( -7.073 -4.084 0.000) 8.167 20.561 ( -6.753 -3.899 -0.000) 7.798 21.394 ( -2.649 -1.529 -0.000) 3.059 21.675 ( -1.040 -0.601 0.000) 1.201 21.798 ( 0.688 0.397 0.000) 0.795 21.902 ( -2.768 -1.598 0.000) 3.196 26.348 ( 2.367 1.366 0.000) 2.733 26.571 ( -2.202 -1.272 0.000) 2.543 26.688 ( 0.169 0.098 0.000) 0.195 26.741 ( -0.028 -0.016 0.000) 0.033 27.990 ( 3.183 1.838 0.000) 3.675 28.078 ( 3.201 1.848 0.000) 3.696 28.303 ( -3.305 -1.908 0.000) 3.816 28.412 ( -4.428 -2.556 0.000) 5.112 34.583 ( 3.186 1.839 0.000) 3.679 34.960 ( 12.963 7.484 0.000) 14.968 35.690 ( -5.760 -3.325 0.000) 6.651 35.952 ( 3.592 2.074 0.000) 4.147 37.167 ( 0.877 0.506 0.000) 1.012 37.282 ( 2.548 1.471 0.000) 2.942 37.483 ( -0.940 -0.543 0.000) 1.086 37.594 ( 0.473 0.273 0.000) 0.547 38.174 ( -1.194 -0.689 0.000) 1.379 38.409 ( 1.115 0.644 0.000) 1.287 38.453 ( 8.184 4.725 0.000) 9.450 38.889 ( 1.489 0.860 -0.000) 1.719 38.890 ( 15.488 8.942 0.000) 17.884 38.941 ( 2.908 1.679 0.000) 3.358 39.756 ( -4.631 -2.674 0.000) 5.347 39.928 ( 2.213 1.278 0.000) 2.555 ======================= Grid point 171 (28/32) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 2.927 1.690 0.000) 3.379 1.901 ( -0.270 -0.156 0.000) 0.312 1.994 ( 4.065 2.347 0.000) 4.693 2.269 ( -1.989 -1.148 0.000) 2.297 2.383 ( -5.788 -3.342 0.000) 6.684 2.444 ( 1.365 0.788 0.000) 1.576 2.486 ( -1.416 -0.817 0.000) 1.635 2.536 ( -2.016 -1.164 0.000) 2.328 2.671 ( 7.779 4.491 0.000) 8.982 2.925 ( -6.635 -3.831 0.000) 7.661 2.990 ( 2.131 1.231 0.000) 2.461 3.132 ( 3.075 1.775 0.000) 3.551 3.189 ( -2.779 -1.604 0.000) 3.209 3.247 ( -4.322 -2.495 0.000) 4.990 3.301 ( 2.628 1.517 0.000) 3.034 3.550 ( 1.521 0.878 0.000) 1.756 3.754 ( 0.495 0.286 -0.000) 0.572 3.757 ( -2.448 -1.413 0.000) 2.827 3.874 ( -10.552 -6.092 0.000) 12.185 3.938 ( 1.318 0.761 0.000) 1.522 4.097 ( 11.243 6.491 0.000) 12.982 4.280 ( -1.673 -0.966 0.000) 1.932 4.306 ( 2.840 1.639 0.000) 3.279 4.338 ( -2.892 -1.670 -0.000) 3.340 4.371 ( 4.920 2.841 0.000) 5.682 4.385 ( -5.155 -2.976 0.000) 5.953 4.414 ( 1.469 0.848 0.000) 1.696 4.512 ( -0.424 -0.245 0.000) 0.490 4.585 ( -3.130 -1.807 0.000) 3.614 4.873 ( 1.882 1.086 0.000) 2.173 4.900 ( 8.005 4.622 0.000) 9.244 5.006 ( 6.503 3.754 -0.000) 7.509 5.033 ( -0.442 -0.255 0.000) 0.510 5.091 ( 5.196 3.000 0.000) 6.000 5.155 ( -5.644 -3.259 0.000) 6.517 5.185 ( 5.490 3.170 -0.000) 6.340 5.186 ( -5.978 -3.451 0.000) 6.902 5.323 ( 3.474 2.006 0.000) 4.011 5.399 ( -0.522 -0.301 0.000) 0.603 5.413 ( -1.188 -0.686 0.000) 1.372 5.493 ( -2.560 -1.478 0.000) 2.956 5.521 ( -7.377 -4.259 0.000) 8.518 5.677 ( -4.170 -2.408 0.000) 4.815 5.756 ( -1.513 -0.874 -0.000) 1.747 5.779 ( -6.432 -3.713 0.000) 7.427 5.874 ( -3.457 -1.996 0.000) 3.992 5.904 ( 1.707 0.986 0.000) 1.972 5.993 ( 6.079 3.510 0.000) 7.020 6.163 ( -1.985 -1.146 0.000) 2.292 6.164 ( 3.477 2.008 -0.000) 4.015 6.206 ( 5.520 3.187 0.000) 6.374 6.291 ( -2.421 -1.398 -0.000) 2.795 6.384 ( -4.760 -2.748 -0.000) 5.496 6.468 ( -0.456 -0.263 0.000) 0.526 6.508 ( -2.294 -1.325 0.000) 2.649 6.574 ( 2.675 1.545 0.000) 3.089 6.614 ( -1.190 -0.687 0.000) 1.375 6.661 ( -2.817 -1.626 0.000) 3.253 6.705 ( -0.987 -0.570 0.000) 1.140 6.818 ( 5.576 3.219 0.000) 6.438 6.887 ( 5.248 3.030 -0.000) 6.059 6.955 ( 1.309 0.756 0.000) 1.511 6.976 ( -6.651 -3.840 -0.000) 7.680 7.154 ( -1.206 -0.697 -0.000) 1.393 7.272 ( 4.288 2.476 0.000) 4.952 7.336 ( 2.413 1.393 0.000) 2.786 7.440 ( -5.541 -3.199 0.000) 6.399 7.459 ( 1.480 0.855 0.000) 1.710 7.679 ( 6.852 3.956 0.000) 7.911 7.855 ( 0.254 0.147 0.000) 0.294 7.888 ( -6.286 -3.629 0.000) 7.259 8.059 ( 1.902 1.098 0.000) 2.196 8.116 ( -0.004 -0.002 0.000) 0.005 8.341 ( 6.859 3.960 0.000) 7.921 8.476 ( 7.417 4.282 0.000) 8.565 8.508 ( -4.921 -2.841 -0.000) 5.683 8.655 ( -3.308 -1.910 0.000) 3.820 8.685 ( -1.524 -0.880 0.000) 1.760 8.744 ( -1.299 -0.750 0.000) 1.500 8.804 ( 1.360 0.785 0.000) 1.571 9.127 ( 1.336 0.771 0.000) 1.542 9.282 ( -0.513 -0.296 0.000) 0.592 9.312 ( -2.421 -1.398 0.000) 2.796 10.202 ( 1.282 0.740 0.000) 1.481 10.233 ( 0.114 0.066 0.000) 0.132 10.351 ( -3.095 -1.787 0.000) 3.573 10.835 ( 0.533 0.307 0.000) 0.615 11.020 ( -0.418 -0.242 0.000) 0.483 11.360 ( 11.923 6.884 -0.000) 13.768 11.375 ( 3.704 2.139 0.000) 4.277 11.824 ( -24.673 -14.245 0.000) 28.490 13.389 ( 0.845 0.488 0.000) 0.976 13.483 ( 1.663 0.960 0.000) 1.920 16.097 ( -2.090 -1.206 0.000) 2.413 16.272 ( -0.245 -0.142 0.000) 0.283 16.406 ( 0.039 0.022 0.000) 0.045 16.517 ( 0.751 0.434 0.000) 0.867 16.862 ( -0.252 -0.145 0.000) 0.291 16.907 ( -0.072 -0.041 0.000) 0.083 16.919 ( -0.906 -0.523 0.000) 1.046 17.078 ( 1.042 0.602 0.000) 1.203 17.408 ( -0.922 -0.532 0.000) 1.065 17.559 ( -0.974 -0.562 0.000) 1.124 17.636 ( 2.233 1.289 0.000) 2.578 17.801 ( 3.770 2.177 0.000) 4.353 17.893 ( -0.588 -0.340 0.000) 0.679 18.086 ( 1.914 1.105 0.000) 2.211 18.133 ( -3.132 -1.808 0.000) 3.617 18.499 ( 2.131 1.231 0.000) 2.461 20.206 ( 1.195 0.690 0.000) 1.380 20.215 ( 2.508 1.448 -0.000) 2.896 20.314 ( -3.316 -1.915 0.000) 3.829 20.430 ( -4.376 -2.527 -0.000) 5.053 21.356 ( -0.869 -0.502 0.000) 1.004 21.661 ( -0.300 -0.173 0.000) 0.346 21.813 ( 0.564 0.326 0.000) 0.651 21.861 ( -1.086 -0.627 0.000) 1.253 26.396 ( 1.711 0.988 0.000) 1.975 26.526 ( -1.596 -0.922 0.000) 1.843 26.692 ( 0.097 0.056 0.000) 0.112 26.742 ( 0.064 0.037 0.000) 0.074 28.058 ( 2.482 1.433 0.000) 2.865 28.145 ( 2.453 1.416 0.000) 2.833 28.233 ( -2.537 -1.465 0.000) 2.930 28.329 ( -2.775 -1.602 0.000) 3.204 34.637 ( 1.478 0.853 0.000) 1.706 35.189 ( 7.368 4.254 0.000) 8.508 35.558 ( -5.274 -3.045 0.000) 6.090 36.005 ( 1.258 0.726 0.000) 1.453 37.182 ( 0.406 0.234 0.000) 0.469 37.315 ( 0.673 0.389 0.000) 0.777 37.468 ( -0.381 -0.220 0.000) 0.440 37.590 ( -0.341 -0.197 0.000) 0.393 38.155 ( -0.483 -0.279 0.000) 0.558 38.427 ( 0.493 0.285 0.000) 0.570 38.578 ( 2.974 1.717 0.000) 3.434 38.919 ( 0.920 0.531 0.000) 1.062 38.993 ( 1.477 0.853 0.000) 1.706 39.142 ( 6.785 3.917 0.000) 7.835 39.663 ( -3.140 -1.813 0.000) 3.626 39.968 ( 1.148 0.663 0.000) 1.326 ======================= Grid point 181 (29/32) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 5.614 9.723 0.000) 11.228 1.690 ( 8.263 14.313 0.000) 16.527 1.957 ( -0.845 -1.464 0.000) 1.690 2.204 ( 4.861 8.420 0.000) 9.722 2.434 ( -4.649 -8.052 0.000) 9.298 2.519 ( -1.098 -1.902 0.000) 2.196 2.615 ( -4.193 -7.263 0.000) 8.386 2.678 ( -4.121 -7.137 0.000) 8.241 2.709 ( -5.403 -9.357 0.000) 10.805 2.900 ( 3.092 5.356 0.000) 6.185 2.947 ( 3.830 6.633 -0.000) 7.659 2.968 ( 4.031 6.981 0.000) 8.061 3.193 ( 0.110 0.190 -0.000) 0.220 3.284 ( -2.847 -4.931 0.000) 5.694 3.445 ( -3.507 -6.074 0.000) 7.013 3.639 ( -2.963 -5.132 0.000) 5.926 3.697 ( 7.255 12.566 0.000) 14.511 3.752 ( 4.577 7.928 -0.000) 9.154 3.782 ( -0.907 -1.571 0.000) 1.814 3.835 ( 3.421 5.925 -0.000) 6.841 4.100 ( -1.218 -2.109 0.000) 2.435 4.199 ( -3.095 -5.361 0.000) 6.190 4.335 ( -6.046 -10.472 0.000) 12.092 4.390 ( -0.645 -1.116 0.000) 1.289 4.395 ( 2.234 3.869 0.000) 4.468 4.444 ( -1.636 -2.834 0.000) 3.273 4.489 ( -4.741 -8.212 0.000) 9.482 4.593 ( 5.338 9.246 0.000) 10.676 4.638 ( 2.007 3.476 0.000) 4.014 4.725 ( -3.230 -5.595 0.000) 6.460 4.783 ( 2.778 4.811 0.000) 5.555 4.794 ( 3.997 6.923 0.000) 7.994 4.844 ( 2.579 4.467 0.000) 5.158 4.986 ( 1.466 2.540 0.000) 2.933 5.116 ( 0.097 0.167 0.000) 0.193 5.187 ( 2.671 4.626 0.000) 5.342 5.269 ( 1.367 2.368 0.000) 2.734 5.322 ( -1.132 -1.961 0.000) 2.264 5.374 ( 1.263 2.187 0.000) 2.526 5.488 ( -2.559 -4.432 0.000) 5.117 5.522 ( 2.732 4.732 0.000) 5.464 5.679 ( -2.323 -4.024 0.000) 4.646 5.819 ( -3.812 -6.603 0.000) 7.625 5.836 ( 0.633 1.096 0.000) 1.265 5.844 ( -2.260 -3.914 -0.000) 4.519 5.889 ( -0.107 -0.185 0.000) 0.214 5.975 ( 1.563 2.707 0.000) 3.125 6.052 ( -4.224 -7.316 -0.000) 8.448 6.060 ( -1.591 -2.756 0.000) 3.182 6.224 ( -2.190 -3.793 0.000) 4.380 6.265 ( -0.382 -0.661 0.000) 0.763 6.367 ( -7.549 -13.075 0.000) 15.097 6.447 ( -0.595 -1.030 0.000) 1.190 6.490 ( 1.377 2.385 -0.000) 2.754 6.520 ( 0.999 1.731 0.000) 1.999 6.539 ( -1.258 -2.179 0.000) 2.517 6.649 ( -2.497 -4.325 -0.000) 4.994 6.735 ( -0.440 -0.762 0.000) 0.880 6.742 ( -1.808 -3.131 -0.000) 3.615 6.813 ( 0.524 0.907 0.000) 1.048 6.912 ( -2.450 -4.243 0.000) 4.899 6.923 ( -1.765 -3.057 0.000) 3.530 6.945 ( 0.654 1.132 -0.000) 1.307 7.139 ( 2.990 5.178 0.000) 5.979 7.223 ( 0.219 0.379 -0.000) 0.438 7.233 ( 2.190 3.793 0.000) 4.380 7.392 ( 4.419 7.653 0.000) 8.837 7.502 ( 0.892 1.545 0.000) 1.784 7.552 ( 0.436 0.755 0.000) 0.871 7.774 ( 4.783 8.284 0.000) 9.566 8.005 ( -0.364 -0.631 0.000) 0.729 8.052 ( 1.229 2.128 0.000) 2.457 8.062 ( 0.780 1.350 0.000) 1.559 8.179 ( 1.006 1.742 0.000) 2.012 8.298 ( -0.762 -1.319 0.000) 1.523 8.545 ( 0.156 0.270 0.000) 0.312 8.671 ( 1.030 1.783 -0.000) 2.059 8.672 ( 1.610 2.789 0.000) 3.221 8.717 ( 2.361 4.089 0.000) 4.721 8.888 ( -4.243 -7.349 0.000) 8.485 9.085 ( 0.938 1.625 0.000) 1.876 9.362 ( -1.213 -2.101 0.000) 2.426 9.371 ( -1.695 -2.936 0.000) 3.390 10.195 ( -0.870 -1.507 0.000) 1.740 10.234 ( -0.814 -1.410 0.000) 1.628 10.413 ( 3.341 5.787 0.000) 6.682 10.822 ( -1.565 -2.710 0.000) 3.129 11.063 ( -0.978 -1.694 0.000) 1.956 11.112 ( 8.960 15.520 -0.000) 17.920 11.161 ( 1.347 2.334 0.000) 2.695 12.687 ( -20.183 -34.958 0.000) 40.366 13.359 ( 1.169 2.024 0.000) 2.337 13.394 ( 1.574 2.726 0.000) 3.147 16.194 ( -2.607 -4.515 0.000) 5.213 16.292 ( -0.334 -0.578 0.000) 0.668 16.384 ( -1.092 -1.891 0.000) 2.183 16.491 ( 1.834 3.177 0.000) 3.668 16.868 ( 0.111 0.192 0.000) 0.222 16.901 ( 0.293 0.507 0.000) 0.585 16.984 ( 0.862 1.494 0.000) 1.725 16.996 ( 0.238 0.413 0.000) 0.476 17.452 ( -2.182 -3.780 0.000) 4.364 17.566 ( 1.953 3.383 0.000) 3.907 17.598 ( -2.467 -4.273 0.000) 4.934 17.706 ( 2.158 3.738 0.000) 4.317 17.906 ( 0.952 1.650 0.000) 1.905 17.973 ( 2.592 4.489 0.000) 5.183 18.244 ( -0.423 -0.733 0.000) 0.846 18.370 ( 2.373 4.109 0.000) 4.745 20.141 ( 1.311 2.270 0.000) 2.621 20.176 ( 0.437 0.757 -0.000) 0.874 20.471 ( -4.454 -7.714 0.000) 8.907 20.599 ( -3.764 -6.519 -0.000) 7.527 21.410 ( -1.718 -2.976 -0.000) 3.437 21.682 ( -0.731 -1.267 0.000) 1.463 21.794 ( 0.372 0.644 0.000) 0.744 21.919 ( -1.884 -3.263 0.000) 3.768 26.335 ( 1.302 2.255 0.000) 2.604 26.583 ( -1.240 -2.147 0.000) 2.479 26.688 ( 0.093 0.161 0.000) 0.186 26.741 ( -0.049 -0.085 0.000) 0.098 27.973 ( 1.717 2.973 0.000) 3.433 28.060 ( 1.737 3.009 0.000) 3.474 28.321 ( -1.791 -3.102 0.000) 3.582 28.438 ( -2.602 -4.507 0.000) 5.204 34.567 ( 2.062 3.571 0.000) 4.124 34.881 ( 7.819 13.544 0.000) 15.639 35.719 ( -3.085 -5.343 0.000) 6.170 35.932 ( 2.412 4.178 0.000) 4.824 37.165 ( 0.676 1.171 0.000) 1.353 37.262 ( 1.620 2.805 0.000) 3.239 37.490 ( -0.454 -0.786 0.000) 0.907 37.586 ( 0.483 0.837 0.000) 0.966 38.179 ( -0.840 -1.455 0.000) 1.680 38.403 ( 0.714 1.237 0.000) 1.428 38.409 ( 5.321 9.216 0.000) 10.642 38.800 ( 9.695 16.793 0.000) 19.391 38.867 ( -0.004 -0.007 0.000) 0.008 38.937 ( 2.333 4.041 0.000) 4.666 39.776 ( -2.893 -5.011 0.000) 5.786 39.921 ( 1.517 2.628 0.000) 3.034 ======================= Grid point 183 (30/32) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 2.752 5.600 0.000) 6.240 1.922 ( 3.307 7.169 0.000) 7.895 1.978 ( 2.296 4.510 0.000) 5.060 2.302 ( -3.184 -1.747 0.000) 3.632 2.351 ( 3.259 1.166 0.000) 3.462 2.466 ( -4.227 -6.519 0.000) 7.769 2.483 ( 0.012 -7.146 -0.000) 7.146 2.564 ( -3.978 1.601 0.000) 4.288 2.585 ( 2.070 -3.822 0.000) 4.346 2.918 ( -2.085 -6.342 0.000) 6.676 3.047 ( 3.083 -2.279 -0.000) 3.833 3.058 ( -0.928 8.841 0.000) 8.889 3.180 ( -2.986 -7.047 0.000) 7.654 3.256 ( 6.633 4.298 0.000) 7.904 3.325 ( -5.137 -2.806 0.000) 5.854 3.545 ( -2.521 -3.504 0.000) 4.316 3.749 ( -0.797 -1.119 0.000) 1.374 3.823 ( -6.992 0.426 0.000) 7.005 3.930 ( 3.064 -0.055 0.000) 3.065 3.947 ( 2.426 5.705 0.000) 6.199 4.072 ( -5.170 5.018 0.000) 7.205 4.090 ( 13.855 -6.603 -0.000) 15.349 4.258 ( -1.484 -11.087 0.000) 11.186 4.281 ( 3.242 0.596 0.000) 3.296 4.382 ( -3.095 -0.829 0.000) 3.204 4.398 ( -1.312 -3.541 -0.000) 3.777 4.412 ( 0.152 -0.390 0.000) 0.418 4.608 ( -4.130 4.338 0.000) 5.990 4.677 ( -2.976 4.256 0.000) 5.194 4.779 ( 8.083 0.457 0.000) 8.096 4.871 ( 1.558 3.142 0.000) 3.507 4.949 ( 5.499 5.786 -0.000) 7.982 4.979 ( 5.440 3.132 0.000) 6.277 5.059 ( 0.346 1.318 0.000) 1.362 5.108 ( 4.614 -0.183 0.000) 4.617 5.196 ( -5.279 -5.308 0.000) 7.486 5.234 ( -4.221 -5.232 0.000) 6.722 5.285 ( 3.250 3.029 0.000) 4.442 5.410 ( -3.189 -4.113 -0.000) 5.204 5.412 ( 0.983 0.043 0.000) 0.984 5.563 ( -4.408 -0.247 0.000) 4.415 5.578 ( -3.835 -3.861 -0.000) 5.442 5.704 ( -4.788 -6.080 0.000) 7.739 5.790 ( 1.435 5.160 0.000) 5.356 5.874 ( -0.195 2.882 0.000) 2.889 5.902 ( -2.074 0.336 0.000) 2.102 5.957 ( -4.697 -0.320 -0.000) 4.708 5.975 ( 0.538 3.572 0.000) 3.612 6.103 ( 8.629 3.819 0.000) 9.436 6.174 ( -0.134 -1.213 0.000) 1.220 6.217 ( -5.821 3.493 -0.000) 6.789 6.246 ( 0.040 -6.406 -0.000) 6.406 6.441 ( -4.215 -2.042 0.000) 4.684 6.464 ( -0.185 -0.894 0.000) 0.913 6.549 ( 1.196 -0.591 -0.000) 1.334 6.586 ( -0.999 6.920 0.000) 6.992 6.621 ( 5.656 -2.486 0.000) 6.178 6.692 ( -2.000 -3.268 0.000) 3.831 6.704 ( -2.565 2.848 0.000) 3.832 6.810 ( -4.828 -1.967 0.000) 5.213 6.820 ( 2.039 2.776 0.000) 3.445 6.917 ( 3.468 -1.131 0.000) 3.647 6.941 ( 0.610 -8.611 -0.000) 8.633 7.236 ( 3.556 3.876 0.000) 5.260 7.239 ( -2.172 5.378 -0.000) 5.800 7.325 ( 3.275 4.574 0.000) 5.626 7.494 ( -1.367 6.872 0.000) 7.007 7.516 ( -5.091 -1.454 0.000) 5.295 7.598 ( 8.310 3.688 0.000) 9.092 7.891 ( 0.323 5.630 0.000) 5.639 7.975 ( -8.026 -2.583 0.000) 8.432 8.025 ( 2.844 1.443 0.000) 3.189 8.097 ( 1.915 -1.466 0.000) 2.411 8.233 ( 5.742 -1.094 0.000) 5.845 8.372 ( 7.668 3.278 0.000) 8.340 8.517 ( -1.942 -4.743 0.000) 5.125 8.680 ( -1.919 -1.523 0.000) 2.450 8.690 ( -0.080 -0.493 0.000) 0.499 8.742 ( -3.431 -6.503 0.000) 7.352 8.782 ( 2.091 1.320 0.000) 2.473 9.114 ( 0.954 1.041 0.000) 1.412 9.313 ( -2.193 0.524 0.000) 2.255 9.338 ( -1.209 -1.167 0.000) 1.681 10.159 ( -0.004 -2.901 0.000) 2.901 10.250 ( 1.703 3.306 0.000) 3.719 10.448 ( -4.827 3.786 0.000) 6.135 10.777 ( 1.753 -5.569 0.000) 5.839 11.051 ( -0.993 2.636 0.000) 2.816 11.244 ( 6.891 3.019 0.000) 7.523 11.343 ( 5.194 6.877 0.000) 8.618 12.035 ( -22.530 -25.619 0.000) 34.117 13.394 ( 0.287 2.420 0.000) 2.437 13.450 ( 2.767 0.793 0.000) 2.879 16.110 ( -2.386 -3.708 0.000) 4.410 16.273 ( -0.877 -0.626 0.000) 1.077 16.358 ( 1.277 -3.746 0.000) 3.958 16.541 ( 0.379 3.328 0.000) 3.349 16.869 ( -0.341 0.348 0.000) 0.487 16.899 ( 0.108 -1.012 0.000) 1.017 16.966 ( -3.128 2.330 0.000) 3.900 17.041 ( 3.313 -0.698 0.000) 3.386 17.389 ( -0.779 -3.835 0.000) 3.914 17.524 ( -0.612 -5.216 0.000) 5.252 17.652 ( 2.085 6.339 0.000) 6.673 17.814 ( 3.380 8.565 0.000) 9.208 17.912 ( -1.302 0.384 0.000) 1.358 18.053 ( 3.082 1.724 0.000) 3.531 18.197 ( -4.647 -0.479 0.000) 4.672 18.446 ( 3.922 0.260 0.000) 3.930 20.196 ( 2.333 2.908 0.000) 3.728 20.196 ( 0.974 1.100 -0.000) 1.469 20.344 ( -3.760 -4.510 0.000) 5.872 20.467 ( -4.648 -5.771 -0.000) 7.410 21.365 ( -1.165 -1.368 -0.000) 1.797 21.664 ( -0.411 -0.488 0.000) 0.638 21.808 ( 0.554 0.716 0.000) 0.905 21.871 ( -1.298 -1.586 0.000) 2.050 26.383 ( 1.791 2.368 0.000) 2.969 26.538 ( -1.658 -2.214 0.000) 2.766 26.691 ( 0.112 0.176 0.000) 0.209 26.742 ( 0.055 0.143 0.000) 0.153 28.038 ( 2.505 3.177 0.000) 4.046 28.126 ( 2.498 3.225 0.000) 4.079 28.253 ( -2.572 -3.280 0.000) 4.169 28.351 ( -2.954 -3.767 0.000) 4.787 34.634 ( 1.634 3.330 0.000) 3.710 35.118 ( 8.030 8.734 0.000) 11.864 35.594 ( -4.903 -6.717 0.000) 8.316 35.998 ( 1.556 2.462 0.000) 2.912 37.188 ( 0.336 1.655 0.000) 1.689 37.295 ( 1.150 -0.269 0.000) 1.181 37.479 ( -0.583 0.258 0.000) 0.637 37.582 ( -0.149 -1.638 0.000) 1.645 38.154 ( -0.489 -1.160 0.000) 1.258 38.426 ( 0.564 1.011 0.000) 1.157 38.571 ( 3.720 7.171 0.000) 8.079 38.867 ( 1.435 -2.528 0.000) 2.907 39.013 ( 1.403 4.606 0.000) 4.814 39.091 ( 8.357 11.649 0.000) 14.337 39.666 ( -3.279 -6.796 0.000) 7.545 39.972 ( 1.124 3.000 0.000) 3.203 ======================= Grid point 185 (31/32) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -2.164 3.748 0.000) 4.328 1.931 ( -1.761 3.050 0.000) 3.522 2.056 ( -2.080 3.603 0.000) 4.161 2.291 ( -2.267 3.927 0.000) 4.534 2.303 ( 1.169 -2.025 0.000) 2.338 2.415 ( 1.898 -3.287 0.000) 3.796 2.437 ( 4.122 -7.139 0.000) 8.243 2.580 ( -4.038 6.995 0.000) 8.077 2.681 ( 3.465 -6.001 0.000) 6.930 2.771 ( 5.084 -8.806 0.000) 10.168 3.056 ( 3.810 -6.600 0.000) 7.621 3.102 ( 3.670 -6.357 0.000) 7.340 3.104 ( -5.394 9.343 0.000) 10.789 3.266 ( -0.892 1.545 0.000) 1.784 3.348 ( -1.727 2.992 0.000) 3.455 3.530 ( 2.410 -4.174 0.000) 4.820 3.743 ( 0.853 -1.477 0.000) 1.705 3.744 ( 0.283 -0.490 0.000) 0.566 3.812 ( -0.227 0.394 0.000) 0.454 3.991 ( -2.530 4.382 0.000) 5.060 4.114 ( 3.163 -5.479 0.000) 6.326 4.211 ( 4.844 -8.391 0.000) 9.689 4.292 ( -0.133 0.231 0.000) 0.266 4.319 ( -1.903 3.296 -0.000) 3.806 4.333 ( 1.749 -3.030 -0.000) 3.499 4.372 ( 1.547 -2.679 0.000) 3.094 4.398 ( -2.177 3.771 0.000) 4.355 4.585 ( -3.173 5.496 0.000) 6.346 4.666 ( -3.109 5.385 0.000) 6.218 4.878 ( 3.566 -6.176 0.000) 7.132 4.888 ( 1.013 -1.755 0.000) 2.026 5.017 ( -0.926 1.604 0.000) 1.852 5.050 ( 0.286 -0.495 0.000) 0.571 5.064 ( 2.996 -5.189 -0.000) 5.991 5.087 ( 0.920 -1.593 0.000) 1.839 5.130 ( 0.969 -1.679 0.000) 1.939 5.216 ( 0.117 -0.203 0.000) 0.234 5.316 ( 4.068 -7.046 0.000) 8.136 5.355 ( 0.371 -0.643 0.000) 0.743 5.395 ( 0.245 -0.424 0.000) 0.490 5.509 ( -1.577 2.732 0.000) 3.155 5.530 ( -2.717 4.707 -0.000) 5.435 5.642 ( -0.064 0.110 0.000) 0.128 5.821 ( -2.886 4.999 0.000) 5.773 5.853 ( -5.241 9.078 -0.000) 10.482 5.861 ( -1.607 2.784 0.000) 3.214 5.997 ( 2.219 -3.844 0.000) 4.438 6.006 ( -3.537 6.126 0.000) 7.074 6.144 ( -0.052 0.090 0.000) 0.104 6.192 ( -0.545 0.944 0.000) 1.090 6.210 ( 2.823 -4.890 -0.000) 5.646 6.265 ( -1.778 3.080 0.000) 3.556 6.336 ( 0.793 -1.373 0.000) 1.585 6.461 ( 0.271 -0.470 0.000) 0.542 6.593 ( 0.443 -0.767 0.000) 0.886 6.614 ( 1.174 -2.034 0.000) 2.349 6.614 ( -5.698 9.869 -0.000) 11.396 6.665 ( 1.958 -3.392 -0.000) 3.916 6.680 ( -4.024 6.970 0.000) 8.049 6.809 ( 3.087 -5.347 0.000) 6.175 6.849 ( 3.022 -5.234 0.000) 6.044 6.908 ( 0.724 -1.254 0.000) 1.448 6.935 ( 1.608 -2.784 0.000) 3.215 7.245 ( -4.667 8.084 0.000) 9.335 7.307 ( -0.413 0.715 0.000) 0.826 7.383 ( -1.460 2.529 0.000) 2.921 7.420 ( -0.618 1.071 0.000) 1.237 7.510 ( -2.602 4.506 0.000) 5.203 7.765 ( -1.878 3.253 0.000) 3.756 7.814 ( 1.697 -2.940 0.000) 3.394 7.913 ( -3.407 5.902 0.000) 6.815 8.067 ( -0.102 0.177 0.000) 0.204 8.104 ( 0.750 -1.298 0.000) 1.499 8.323 ( 4.158 -7.203 0.000) 8.317 8.418 ( 2.636 -4.565 0.000) 5.272 8.503 ( 1.017 -1.762 0.000) 2.035 8.612 ( 0.952 -1.649 0.000) 1.905 8.669 ( 0.344 -0.597 -0.000) 0.689 8.704 ( 1.598 -2.768 0.000) 3.196 8.805 ( 0.350 -0.607 0.000) 0.700 9.128 ( 0.235 -0.407 0.000) 0.470 9.307 ( -1.208 2.092 0.000) 2.415 9.313 ( -0.761 1.318 0.000) 1.522 10.145 ( 1.726 -2.989 0.000) 3.451 10.328 ( -3.330 5.768 -0.000) 6.661 10.371 ( -2.389 4.138 0.000) 4.779 10.771 ( 3.934 -6.814 0.000) 7.868 11.060 ( -2.680 4.642 0.000) 5.360 11.412 ( -0.905 1.568 0.000) 1.810 11.419 ( 2.854 -4.943 0.000) 5.708 11.613 ( 2.021 -3.500 0.000) 4.042 13.409 ( -0.851 1.474 0.000) 1.702 13.479 ( 0.709 -1.228 0.000) 1.418 16.070 ( 0.872 -1.510 0.000) 1.743 16.262 ( 0.262 -0.453 0.000) 0.524 16.352 ( 2.382 -4.125 0.000) 4.763 16.560 ( -1.508 2.613 0.000) 3.017 16.866 ( -0.287 0.496 0.000) 0.573 16.895 ( 0.591 -1.024 0.000) 1.182 16.949 ( -1.889 3.271 0.000) 3.777 17.067 ( 0.911 -1.577 0.000) 1.821 17.364 ( 1.776 -3.077 0.000) 3.553 17.493 ( 2.584 -4.475 0.000) 5.167 17.710 ( -3.069 5.316 0.000) 6.139 17.894 ( -0.019 0.032 0.000) 0.037 17.909 ( -4.165 7.213 0.000) 8.329 18.088 ( 0.394 -0.683 0.000) 0.789 18.132 ( -0.705 1.221 0.000) 1.410 18.482 ( 1.535 -2.659 0.000) 3.071 20.218 ( -0.285 0.493 0.000) 0.570 20.244 ( -0.852 1.475 -0.000) 1.704 20.283 ( 0.665 -1.152 0.000) 1.330 20.384 ( 1.222 -2.116 -0.000) 2.443 21.349 ( 0.112 -0.194 0.000) 0.224 21.659 ( 0.042 -0.073 0.000) 0.085 21.819 ( -0.207 0.359 0.000) 0.415 21.850 ( 0.267 -0.462 0.000) 0.534 26.418 ( -0.681 1.179 0.000) 1.362 26.506 ( 0.664 -1.151 0.000) 1.329 26.693 ( -0.046 0.080 0.000) 0.092 26.744 ( -0.068 0.118 0.000) 0.136 28.087 ( -0.854 1.479 0.000) 1.708 28.175 ( -0.901 1.561 0.000) 1.802 28.204 ( 0.879 -1.523 0.000) 1.759 28.297 ( 0.941 -1.630 0.000) 1.882 34.665 ( -1.076 1.864 0.000) 2.152 35.254 ( -1.364 2.362 0.000) 2.728 35.491 ( 2.043 -3.539 0.000) 4.086 36.022 ( -0.525 0.910 0.000) 1.051 37.199 ( -0.892 1.544 0.000) 1.783 37.302 ( 0.960 -1.662 0.000) 1.919 37.476 ( -0.611 1.059 0.000) 1.222 37.569 ( 1.068 -1.850 0.000) 2.136 38.145 ( 0.363 -0.629 0.000) 0.726 38.435 ( -0.274 0.474 0.000) 0.548 38.636 ( -2.368 4.101 0.000) 4.736 38.866 ( 2.477 -4.290 0.000) 4.954 39.049 ( -1.799 3.116 0.000) 3.598 39.231 ( -3.050 5.283 0.000) 6.101 39.589 ( 3.116 -5.397 0.000) 6.232 39.998 ( -1.108 1.919 0.000) 2.216 ======================= Grid point 199 (32/32) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 3.316 5.743 0.000) 6.632 1.988 ( -0.894 -1.549 0.000) 1.788 2.094 ( 3.880 6.720 0.000) 7.760 2.335 ( -1.426 -2.470 0.000) 2.852 2.336 ( -3.180 -5.507 -0.000) 6.359 2.348 ( -2.849 -4.935 0.000) 5.698 2.370 ( 4.775 8.270 0.000) 9.550 2.540 ( -0.122 -0.212 0.000) 0.244 2.659 ( 3.377 5.849 0.000) 6.754 2.697 ( -8.277 -14.337 0.000) 16.555 2.986 ( -1.616 -2.799 0.000) 3.232 3.019 ( -4.488 -7.773 0.000) 8.976 3.247 ( 4.899 8.485 0.000) 9.797 3.280 ( -0.873 -1.512 0.000) 1.746 3.357 ( 3.205 5.551 0.000) 6.409 3.461 ( -3.173 -5.495 0.000) 6.345 3.730 ( 0.195 0.337 0.000) 0.390 3.739 ( -2.453 -4.248 0.000) 4.905 3.827 ( -4.186 -7.251 0.000) 8.372 4.048 ( -2.888 -5.003 0.000) 5.777 4.057 ( 2.200 3.810 -0.000) 4.400 4.102 ( 1.566 2.713 0.000) 3.133 4.276 ( 3.916 6.782 0.000) 7.832 4.301 ( 0.904 1.566 0.000) 1.809 4.342 ( -1.165 -2.018 0.000) 2.331 4.386 ( 1.282 2.220 0.000) 2.563 4.442 ( 0.563 0.975 0.000) 1.126 4.667 ( 1.704 2.951 0.000) 3.407 4.751 ( 0.053 0.092 0.000) 0.106 4.751 ( -0.025 -0.043 0.000) 0.050 4.845 ( -1.961 -3.397 0.000) 3.923 4.995 ( -2.009 -3.480 0.000) 4.019 5.024 ( 1.639 2.838 0.000) 3.277 5.090 ( -2.434 -4.215 0.000) 4.867 5.099 ( 2.367 4.099 0.000) 4.733 5.116 ( -3.260 -5.646 -0.000) 6.520 5.132 ( 2.771 4.800 0.000) 5.542 5.279 ( -4.922 -8.526 0.000) 9.845 5.337 ( 1.475 2.554 0.000) 2.950 5.393 ( -1.191 -2.063 0.000) 2.382 5.543 ( -0.419 -0.726 0.000) 0.838 5.589 ( 1.650 2.858 0.000) 3.300 5.645 ( -0.888 -1.538 0.000) 1.776 5.908 ( -1.161 -2.010 0.000) 2.321 5.915 ( 2.427 4.203 -0.000) 4.854 5.919 ( -0.018 -0.032 0.000) 0.037 5.987 ( 2.514 4.354 0.000) 5.028 6.007 ( 0.770 1.334 0.000) 1.540 6.141 ( -0.473 -0.820 0.000) 0.947 6.160 ( -1.926 -3.336 0.000) 3.853 6.234 ( 5.424 9.395 0.000) 10.849 6.273 ( 1.693 2.932 0.000) 3.386 6.395 ( -2.473 -4.283 0.000) 4.945 6.430 ( -1.622 -2.809 0.000) 3.243 6.549 ( 0.998 1.729 0.000) 1.996 6.603 ( -0.188 -0.325 0.000) 0.375 6.612 ( -2.496 -4.323 0.000) 4.992 6.744 ( -1.220 -2.113 0.000) 2.440 6.765 ( 4.365 7.560 0.000) 8.729 6.773 ( 2.864 4.960 0.000) 5.727 6.803 ( -3.382 -5.858 0.000) 6.764 6.860 ( 0.126 0.218 0.000) 0.251 6.885 ( -1.035 -1.792 -0.000) 2.070 7.309 ( 2.587 4.480 0.000) 5.173 7.350 ( 2.737 4.740 0.000) 5.474 7.397 ( 1.197 2.073 0.000) 2.393 7.441 ( -3.570 -6.183 0.000) 7.139 7.600 ( 1.911 3.310 0.000) 3.822 7.693 ( 4.269 7.394 0.000) 8.538 7.865 ( -5.050 -8.747 0.000) 10.100 8.014 ( 3.672 6.360 0.000) 7.344 8.080 ( -0.202 -0.350 0.000) 0.405 8.081 ( 2.180 3.775 0.000) 4.359 8.182 ( -1.698 -2.941 0.000) 3.396 8.368 ( -5.228 -9.055 0.000) 10.455 8.463 ( 3.543 6.137 0.000) 7.086 8.604 ( -3.490 -6.044 0.000) 6.979 8.667 ( -0.763 -1.322 0.000) 1.526 8.672 ( -0.651 -1.128 0.000) 1.303 8.796 ( 0.151 0.262 0.000) 0.303 9.124 ( 0.076 0.132 0.000) 0.153 9.326 ( 0.471 0.816 0.000) 0.943 9.334 ( 0.026 0.045 0.000) 0.052 10.116 ( -0.726 -1.258 0.000) 1.453 10.365 ( 4.654 8.062 0.000) 9.309 10.484 ( -0.851 -1.474 -0.000) 1.702 10.652 ( -3.269 -5.663 0.000) 6.539 11.151 ( 3.950 6.841 0.000) 7.899 11.288 ( 0.811 1.405 0.000) 1.623 11.427 ( 1.259 2.180 0.000) 2.518 11.621 ( -9.263 -16.044 0.000) 18.526 13.433 ( 0.745 1.290 0.000) 1.490 13.455 ( -0.024 -0.041 0.000) 0.048 16.053 ( -1.113 -1.928 0.000) 2.227 16.267 ( 0.025 0.044 0.000) 0.050 16.299 ( -1.228 -2.128 0.000) 2.457 16.586 ( 0.760 1.316 0.000) 1.520 16.876 ( 0.075 0.129 0.000) 0.149 16.879 ( -0.354 -0.614 0.000) 0.709 17.005 ( 0.588 1.018 0.000) 1.175 17.031 ( 0.076 0.132 0.000) 0.152 17.330 ( -1.139 -1.973 0.000) 2.278 17.446 ( -1.423 -2.464 0.000) 2.846 17.775 ( 3.474 6.018 0.000) 6.949 17.889 ( -1.704 -2.952 0.000) 3.409 17.989 ( 5.152 8.923 0.000) 10.303 18.078 ( 0.482 0.834 0.000) 0.963 18.153 ( -2.677 -4.637 0.000) 5.355 18.443 ( -0.131 -0.227 0.000) 0.262 20.223 ( 0.970 1.681 0.000) 1.941 20.260 ( 2.217 3.841 -0.000) 4.435 20.273 ( -1.684 -2.917 0.000) 3.368 20.362 ( -2.899 -5.022 -0.000) 5.799 21.348 ( -0.258 -0.447 0.000) 0.516 21.658 ( -0.090 -0.157 0.000) 0.181 21.823 ( 0.494 0.855 0.000) 0.987 21.846 ( -0.635 -1.099 0.000) 1.269 26.432 ( 1.501 2.599 0.000) 3.001 26.492 ( -1.461 -2.530 0.000) 2.922 26.694 ( 0.055 0.095 0.000) 0.110 26.745 ( 0.067 0.115 0.000) 0.133 28.103 ( 2.043 3.538 0.000) 4.086 28.186 ( -2.073 -3.590 0.000) 4.146 28.193 ( 2.089 3.617 0.000) 4.177 28.279 ( -2.176 -3.769 0.000) 4.352 34.687 ( 1.024 1.773 0.000) 2.047 35.275 ( 4.548 7.878 0.000) 9.097 35.453 ( -4.473 -7.747 0.000) 8.946 36.032 ( 0.573 0.993 0.000) 1.147 37.224 ( 1.153 1.997 0.000) 2.306 37.274 ( -0.942 -1.631 0.000) 1.884 37.495 ( 0.762 1.320 0.000) 1.524 37.542 ( -1.245 -2.156 0.000) 2.489 38.138 ( -0.287 -0.497 0.000) 0.574 38.441 ( 0.274 0.475 0.000) 0.549 38.694 ( 3.134 5.428 0.000) 6.268 38.807 ( -2.050 -3.550 0.000) 4.100 39.080 ( 1.189 2.059 0.000) 2.377 39.299 ( 5.724 9.914 0.000) 11.447 39.518 ( -4.835 -8.375 0.000) 9.670 40.018 ( 0.858 1.487 0.000) 1.717 =================== 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 3/41454 10.0 2167.735 2167.735 3584.289 0.000 -0.000 -0.000 3/41454 20.0 210.393 210.393 239.960 0.000 -0.000 -0.000 3/41454 30.0 55.374 55.374 60.318 0.000 -0.000 -0.000 3/41454 40.0 23.348 23.348 24.724 0.000 -0.000 -0.000 3/41454 50.0 12.934 12.934 13.392 0.000 -0.000 -0.000 3/41454 60.0 8.456 8.456 8.615 0.000 -0.000 -0.000 3/41454 70.0 6.143 6.143 6.192 0.000 -0.000 -0.000 3/41454 80.0 4.786 4.786 4.795 0.000 -0.000 -0.000 3/41454 90.0 3.914 3.914 3.911 0.000 -0.000 -0.000 3/41454 100.0 3.313 3.313 3.311 0.000 -0.000 -0.000 3/41454 110.0 2.877 2.877 2.880 0.000 -0.000 -0.000 3/41454 120.0 2.547 2.547 2.557 0.000 -0.000 -0.000 3/41454 130.0 2.290 2.290 2.306 0.000 -0.000 -0.000 3/41454 140.0 2.083 2.083 2.106 0.000 -0.000 -0.000 3/41454 150.0 1.913 1.913 1.941 0.000 -0.000 -0.000 3/41454 160.0 1.771 1.771 1.804 0.000 -0.000 -0.000 3/41454 170.0 1.651 1.651 1.688 0.000 -0.000 -0.000 3/41454 180.0 1.547 1.547 1.588 0.000 -0.000 -0.000 3/41454 190.0 1.457 1.457 1.501 0.000 -0.000 -0.000 3/41454 200.0 1.378 1.378 1.425 0.000 -0.000 -0.000 3/41454 210.0 1.308 1.308 1.358 0.000 -0.000 -0.000 3/41454 220.0 1.245 1.245 1.298 0.000 -0.000 -0.000 3/41454 230.0 1.189 1.189 1.243 0.000 0.000 -0.000 3/41454 240.0 1.138 1.138 1.195 0.000 0.000 -0.000 3/41454 250.0 1.091 1.091 1.150 0.000 0.000 -0.000 3/41454 260.0 1.049 1.049 1.110 0.000 0.000 -0.000 3/41454 270.0 1.010 1.010 1.073 0.000 0.000 -0.000 3/41454 280.0 0.974 0.974 1.038 0.000 0.000 -0.000 3/41454 290.0 0.941 0.941 1.007 0.000 0.000 -0.000 3/41454 300.0 0.910 0.910 0.978 0.000 0.000 -0.000 3/41454 310.0 0.882 0.882 0.950 0.000 0.000 -0.000 3/41454 320.0 0.855 0.855 0.925 0.000 0.000 -0.000 3/41454 330.0 0.830 0.830 0.901 0.000 0.000 -0.000 3/41454 340.0 0.806 0.806 0.879 0.000 0.000 -0.000 3/41454 350.0 0.784 0.784 0.858 0.000 0.000 -0.000 3/41454 360.0 0.763 0.763 0.839 0.000 0.000 -0.000 3/41454 370.0 0.744 0.744 0.820 0.000 0.000 -0.000 3/41454 380.0 0.725 0.725 0.803 0.000 0.000 -0.000 3/41454 390.0 0.708 0.708 0.786 0.000 0.000 -0.000 3/41454 400.0 0.691 0.691 0.771 0.000 0.000 -0.000 3/41454 410.0 0.675 0.675 0.756 0.000 0.000 -0.000 3/41454 420.0 0.660 0.660 0.741 0.000 0.000 -0.000 3/41454 430.0 0.646 0.646 0.728 0.000 0.000 -0.000 3/41454 440.0 0.632 0.632 0.715 0.000 0.000 -0.000 3/41454 450.0 0.619 0.619 0.703 0.000 0.000 -0.000 3/41454 460.0 0.606 0.606 0.691 0.000 0.000 -0.000 3/41454 470.0 0.594 0.594 0.679 0.000 0.000 -0.000 3/41454 480.0 0.583 0.583 0.669 0.000 0.000 -0.000 3/41454 490.0 0.572 0.572 0.658 0.000 0.000 -0.000 3/41454 500.0 0.561 0.561 0.648 0.000 0.000 -0.000 3/41454 510.0 0.551 0.551 0.638 0.000 0.000 -0.000 3/41454 520.0 0.541 0.541 0.629 0.000 0.000 -0.000 3/41454 530.0 0.532 0.532 0.620 0.000 0.000 -0.000 3/41454 540.0 0.522 0.522 0.611 0.000 0.000 -0.000 3/41454 550.0 0.514 0.514 0.603 0.000 0.000 -0.000 3/41454 560.0 0.505 0.505 0.595 0.000 0.000 -0.000 3/41454 570.0 0.497 0.497 0.587 0.000 0.000 -0.000 3/41454 580.0 0.489 0.489 0.579 0.000 0.000 -0.000 3/41454 590.0 0.481 0.481 0.572 0.000 0.000 -0.000 3/41454 600.0 0.474 0.474 0.565 0.000 0.000 -0.000 3/41454 610.0 0.467 0.467 0.558 0.000 0.000 -0.000 3/41454 620.0 0.460 0.460 0.551 0.000 0.000 -0.000 3/41454 630.0 0.453 0.453 0.545 0.000 0.000 -0.000 3/41454 640.0 0.447 0.447 0.538 0.000 0.000 -0.000 3/41454 650.0 0.440 0.440 0.532 0.000 0.000 -0.000 3/41454 660.0 0.434 0.434 0.526 0.000 0.000 -0.000 3/41454 670.0 0.428 0.428 0.520 0.000 0.000 -0.000 3/41454 680.0 0.422 0.422 0.515 0.000 0.000 -0.000 3/41454 690.0 0.417 0.417 0.509 0.000 0.000 -0.000 3/41454 700.0 0.411 0.411 0.504 0.000 0.000 -0.000 3/41454 710.0 0.406 0.406 0.498 0.000 0.000 -0.000 3/41454 720.0 0.401 0.401 0.493 0.000 0.000 -0.000 3/41454 730.0 0.396 0.396 0.488 0.000 0.000 -0.000 3/41454 740.0 0.391 0.391 0.483 0.000 0.000 -0.000 3/41454 750.0 0.386 0.386 0.479 0.000 0.000 -0.000 3/41454 760.0 0.381 0.381 0.474 0.000 0.000 -0.000 3/41454 770.0 0.377 0.377 0.469 0.000 0.000 -0.000 3/41454 780.0 0.372 0.372 0.465 0.000 0.000 -0.000 3/41454 790.0 0.368 0.368 0.460 0.000 0.000 -0.000 3/41454 800.0 0.364 0.364 0.456 0.000 0.000 -0.000 3/41454 810.0 0.359 0.359 0.452 0.000 0.000 -0.000 3/41454 820.0 0.355 0.355 0.448 0.000 0.000 -0.000 3/41454 830.0 0.351 0.351 0.444 0.000 0.000 -0.000 3/41454 840.0 0.347 0.347 0.440 0.000 0.000 -0.000 3/41454 850.0 0.344 0.344 0.436 0.000 0.000 -0.000 3/41454 860.0 0.340 0.340 0.432 0.000 0.000 -0.000 3/41454 870.0 0.336 0.336 0.429 0.000 0.000 -0.000 3/41454 880.0 0.333 0.333 0.425 0.000 0.000 -0.000 3/41454 890.0 0.329 0.329 0.421 0.000 0.000 -0.000 3/41454 900.0 0.326 0.326 0.418 0.000 0.000 -0.000 3/41454 910.0 0.323 0.323 0.414 0.000 0.000 -0.000 3/41454 920.0 0.319 0.319 0.411 0.000 0.000 -0.000 3/41454 930.0 0.316 0.316 0.408 0.000 0.000 -0.000 3/41454 940.0 0.313 0.313 0.405 0.000 0.000 -0.000 3/41454 950.0 0.310 0.310 0.401 0.000 0.000 -0.000 3/41454 960.0 0.307 0.307 0.398 0.000 0.000 -0.000 3/41454 970.0 0.304 0.304 0.395 0.000 0.000 -0.000 3/41454 980.0 0.301 0.301 0.392 0.000 0.000 -0.000 3/41454 990.0 0.298 0.298 0.389 0.000 0.000 -0.000 3/41454 1000.0 0.296 0.296 0.386 0.000 0.000 -0.000 3/41454 Thermal conductivity related properties were written into "kappa-m776.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:15:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|