----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:58:03]------------------------- Compiled with OpenMP support (max 48 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: P4/nbm (125) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.915241030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.915241030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.170483040000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 3 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 4 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 *5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 *7 As 0.72901512395909 0.00000000000000 0.50000000000000 74.922 8 As 0.50000000000000 0.77098487604091 0.50000000000000 74.922 9 As 0.77098487604091 0.50000000000000 0.50000000000000 74.922 10 As 0.00000000000000 0.72901512395909 0.50000000000000 74.922 11 As 0.22901512395910 0.50000000000000 0.50000000000000 74.922 12 As 0.27098487604090 0.00000000000000 0.50000000000000 74.922 13 As 0.00000000000000 0.27098487604090 0.50000000000000 74.922 14 As 0.50000000000000 0.22901512395910 0.50000000000000 74.922 *15 O 0.61620940186869 0.88379059813131 0.34834939004031 15.999 *16 O 0.92725210941716 0.19286120684276 0.74299636149862 15.999 17 O 0.88379059813131 0.61620940186869 0.65165060995969 15.999 18 O 0.57274789058284 0.69286120684276 0.74299636149862 15.999 19 O 0.42725210941716 0.30713879315724 0.74299636149862 15.999 20 O 0.80713879315724 0.92725210941716 0.74299636149862 15.999 21 O 0.11620940186869 0.61620940186869 0.34834939004031 15.999 22 O 0.57274789058284 0.30713879315724 0.25700363850138 15.999 23 O 0.30713879315724 0.57274789058284 0.74299636149862 15.999 24 O 0.80713879315724 0.07274789058284 0.25700363850138 15.999 25 O 0.69286120684276 0.57274789058284 0.25700363850138 15.999 26 O 0.38379059813131 0.88379059813131 0.65165060995969 15.999 27 O 0.19286120684276 0.92725210941716 0.25700363850138 15.999 28 O 0.11620940186869 0.38379059813131 0.65165060995969 15.999 29 O 0.19286120684276 0.07274789058284 0.74299636149862 15.999 30 O 0.30713879315724 0.42725210941716 0.25700363850138 15.999 31 O 0.69286120684276 0.42725210941716 0.74299636149862 15.999 32 O 0.07274789058284 0.80713879315724 0.74299636149862 15.999 33 O 0.61620940186869 0.11620940186869 0.65165060995969 15.999 34 O 0.92725210941716 0.80713879315724 0.25700363850138 15.999 35 O 0.07274789058284 0.19286120684276 0.25700363850138 15.999 36 O 0.38379059813131 0.11620940186869 0.34834939004031 15.999 37 O 0.42725210941716 0.69286120684276 0.25700363850138 15.999 38 O 0.88379059813131 0.38379059813131 0.34834939004031 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.915241030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.915241030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.170483040000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 2 3 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 3 4 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 4 *5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 6 *7 As 0.72901512395909 0.00000000000000 0.50000000000000 74.922 > 7 8 As 0.50000000000000 0.77098487604091 0.50000000000000 74.922 > 8 9 As 0.77098487604091 0.50000000000000 0.50000000000000 74.922 > 9 10 As 0.00000000000000 0.72901512395909 0.50000000000000 74.922 > 10 11 As 0.22901512395910 0.50000000000000 0.50000000000000 74.922 > 11 12 As 0.27098487604090 0.00000000000000 0.50000000000000 74.922 > 12 13 As 0.00000000000000 0.27098487604090 0.50000000000000 74.922 > 13 14 As 0.50000000000000 0.22901512395910 0.50000000000000 74.922 > 14 *15 O 0.61620940186869 0.88379059813131 0.34834939004031 15.999 > 15 *16 O 0.92725210941716 0.19286120684276 0.74299636149862 15.999 > 16 17 O 0.88379059813131 0.61620940186869 0.65165060995969 15.999 > 17 18 O 0.57274789058284 0.69286120684276 0.74299636149862 15.999 > 18 19 O 0.42725210941716 0.30713879315724 0.74299636149862 15.999 > 19 20 O 0.80713879315724 0.92725210941716 0.74299636149862 15.999 > 20 21 O 0.11620940186869 0.61620940186869 0.34834939004031 15.999 > 21 22 O 0.57274789058284 0.30713879315724 0.25700363850138 15.999 > 22 23 O 0.30713879315724 0.57274789058284 0.74299636149862 15.999 > 23 24 O 0.80713879315724 0.07274789058284 0.25700363850138 15.999 > 24 25 O 0.69286120684276 0.57274789058284 0.25700363850138 15.999 > 25 26 O 0.38379059813131 0.88379059813131 0.65165060995969 15.999 > 26 27 O 0.19286120684276 0.92725210941716 0.25700363850138 15.999 > 27 28 O 0.11620940186869 0.38379059813131 0.65165060995969 15.999 > 28 29 O 0.19286120684276 0.07274789058284 0.74299636149862 15.999 > 29 30 O 0.30713879315724 0.42725210941716 0.25700363850138 15.999 > 30 31 O 0.69286120684276 0.42725210941716 0.74299636149862 15.999 > 31 32 O 0.07274789058284 0.80713879315724 0.74299636149862 15.999 > 32 33 O 0.61620940186869 0.11620940186869 0.65165060995969 15.999 > 33 34 O 0.92725210941716 0.80713879315724 0.25700363850138 15.999 > 34 35 O 0.07274789058284 0.19286120684276 0.25700363850138 15.999 > 35 36 O 0.38379059813131 0.11620940186869 0.34834939004031 15.999 > 36 37 O 0.42725210941716 0.69286120684276 0.25700363850138 15.999 > 37 38 O 0.88379059813131 0.38379059813131 0.34834939004031 15.999 > 38 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.915241030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.915241030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.340966079999999 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 3 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 2 4 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 2 5 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 3 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 3 7 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 4 8 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 4 *9 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 5 10 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 5 11 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 6 12 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 6 *13 As 0.72901512395909 0.00000000000000 0.25000000000000 74.922 > 7 14 As 0.72901512395909 0.00000000000000 0.75000000000000 74.922 > 7 15 As 0.50000000000000 0.77098487604091 0.25000000000000 74.922 > 8 16 As 0.50000000000000 0.77098487604091 0.75000000000000 74.922 > 8 17 As 0.77098487604091 0.50000000000000 0.25000000000000 74.922 > 9 18 As 0.77098487604091 0.50000000000000 0.75000000000000 74.922 > 9 19 As 0.00000000000000 0.72901512395909 0.25000000000000 74.922 > 10 20 As 0.00000000000000 0.72901512395909 0.75000000000000 74.922 > 10 21 As 0.22901512395910 0.50000000000000 0.25000000000000 74.922 > 11 22 As 0.22901512395910 0.50000000000000 0.75000000000000 74.922 > 11 23 As 0.27098487604090 0.00000000000000 0.25000000000000 74.922 > 12 24 As 0.27098487604090 0.00000000000000 0.75000000000000 74.922 > 12 25 As 0.00000000000000 0.27098487604090 0.25000000000000 74.922 > 13 26 As 0.00000000000000 0.27098487604090 0.75000000000000 74.922 > 13 27 As 0.50000000000000 0.22901512395910 0.25000000000000 74.922 > 14 28 As 0.50000000000000 0.22901512395910 0.75000000000000 74.922 > 14 *29 O 0.61620940186869 0.88379059813131 0.17417469502015 15.999 > 15 30 O 0.61620940186869 0.88379059813131 0.67417469502015 15.999 > 15 *31 O 0.92725210941716 0.19286120684276 0.37149818074931 15.999 > 16 32 O 0.92725210941716 0.19286120684276 0.87149818074931 15.999 > 16 33 O 0.88379059813131 0.61620940186869 0.32582530497985 15.999 > 17 34 O 0.88379059813131 0.61620940186869 0.82582530497985 15.999 > 17 35 O 0.57274789058284 0.69286120684276 0.37149818074931 15.999 > 18 36 O 0.57274789058284 0.69286120684276 0.87149818074931 15.999 > 18 37 O 0.42725210941716 0.30713879315724 0.37149818074931 15.999 > 19 38 O 0.42725210941716 0.30713879315724 0.87149818074931 15.999 > 19 39 O 0.80713879315724 0.92725210941716 0.37149818074931 15.999 > 20 40 O 0.80713879315724 0.92725210941716 0.87149818074931 15.999 > 20 41 O 0.11620940186869 0.61620940186869 0.17417469502015 15.999 > 21 42 O 0.11620940186869 0.61620940186869 0.67417469502015 15.999 > 21 43 O 0.57274789058284 0.30713879315724 0.12850181925069 15.999 > 22 44 O 0.57274789058284 0.30713879315724 0.62850181925069 15.999 > 22 45 O 0.30713879315724 0.57274789058284 0.37149818074931 15.999 > 23 46 O 0.30713879315724 0.57274789058284 0.87149818074931 15.999 > 23 47 O 0.80713879315724 0.07274789058284 0.12850181925069 15.999 > 24 48 O 0.80713879315724 0.07274789058284 0.62850181925069 15.999 > 24 49 O 0.69286120684276 0.57274789058284 0.12850181925069 15.999 > 25 50 O 0.69286120684276 0.57274789058284 0.62850181925069 15.999 > 25 51 O 0.38379059813131 0.88379059813131 0.32582530497985 15.999 > 26 52 O 0.38379059813131 0.88379059813131 0.82582530497985 15.999 > 26 53 O 0.19286120684276 0.92725210941716 0.12850181925069 15.999 > 27 54 O 0.19286120684276 0.92725210941716 0.62850181925069 15.999 > 27 55 O 0.11620940186869 0.38379059813131 0.32582530497985 15.999 > 28 56 O 0.11620940186869 0.38379059813131 0.82582530497985 15.999 > 28 57 O 0.19286120684276 0.07274789058284 0.37149818074931 15.999 > 29 58 O 0.19286120684276 0.07274789058284 0.87149818074931 15.999 > 29 59 O 0.30713879315724 0.42725210941716 0.12850181925069 15.999 > 30 60 O 0.30713879315724 0.42725210941716 0.62850181925069 15.999 > 30 61 O 0.69286120684276 0.42725210941716 0.37149818074931 15.999 > 31 62 O 0.69286120684276 0.42725210941716 0.87149818074931 15.999 > 31 63 O 0.07274789058284 0.80713879315724 0.37149818074931 15.999 > 32 64 O 0.07274789058284 0.80713879315724 0.87149818074931 15.999 > 32 65 O 0.61620940186869 0.11620940186869 0.32582530497985 15.999 > 33 66 O 0.61620940186869 0.11620940186869 0.82582530497985 15.999 > 33 67 O 0.92725210941716 0.80713879315724 0.12850181925069 15.999 > 34 68 O 0.92725210941716 0.80713879315724 0.62850181925069 15.999 > 34 69 O 0.07274789058284 0.19286120684276 0.12850181925069 15.999 > 35 70 O 0.07274789058284 0.19286120684276 0.62850181925069 15.999 > 35 71 O 0.38379059813131 0.11620940186869 0.17417469502015 15.999 > 36 72 O 0.38379059813131 0.11620940186869 0.67417469502015 15.999 > 36 73 O 0.42725210941716 0.69286120684276 0.12850181925069 15.999 > 37 74 O 0.42725210941716 0.69286120684276 0.62850181925069 15.999 > 37 75 O 0.88379059813131 0.38379059813131 0.17417469502015 15.999 > 38 76 O 0.88379059813131 0.38379059813131 0.67417469502015 15.999 > 38 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2628419 0.0000000 0.0000000 0.0000000 3.2628419 0.0000000 0.0000000 0.0000000 2.8308145 -------------------------- Born effective charges -------------------------- 1 Na 1.0629406 0.0578501 0.0965283 0.0578501 1.0629406 0.0965283 0.0019731 0.0019731 1.3668408 2 Na 1.0629406 -0.0578501 -0.0965283 -0.0578501 1.0629406 0.0965283 -0.0019731 0.0019731 1.3668408 3 Na 1.0629406 0.0578501 -0.0965283 0.0578501 1.0629406 -0.0965283 -0.0019731 -0.0019731 1.3668408 4 Na 1.0629406 -0.0578501 0.0965283 -0.0578501 1.0629406 -0.0965283 0.0019731 -0.0019731 1.3668408 5 Ca 2.6888628 0.0000000 0.0000000 0.0000000 2.6888628 0.0000000 -0.0000000 -0.0000000 3.1314303 6 Ca 2.6888628 0.0000000 0.0000000 0.0000000 2.6888628 0.0000000 -0.0000000 -0.0000000 3.1314303 7 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 0.7072257 -0.0000000 -0.3540781 2.4706067 8 As 3.9384781 0.0000000 -0.7072257 0.0000000 4.1041495 0.0000000 0.3540781 -0.0000000 2.4706067 9 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 0.7072257 -0.0000000 -0.3540781 2.4706067 10 As 3.9384781 0.0000000 -0.7072257 0.0000000 4.1041495 0.0000000 0.3540781 -0.0000000 2.4706067 11 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 -0.7072257 -0.0000000 0.3540781 2.4706067 12 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 -0.7072257 -0.0000000 0.3540781 2.4706067 13 As 3.9384781 0.0000000 0.7072257 0.0000000 4.1041495 0.0000000 -0.3540781 -0.0000000 2.4706067 14 As 3.9384781 0.0000000 0.7072257 0.0000000 4.1041495 0.0000000 -0.3540781 -0.0000000 2.4706067 15 O -2.1195113 -1.0349793 0.0960832 -1.0349793 -2.1195113 -0.0960832 -0.0214637 0.0214637 -0.9179066 16 O -1.4376979 -0.1562945 0.1170496 -0.1968463 -1.6677906 0.5052985 0.2130383 0.3752754 -1.5094891 17 O -2.1195113 -1.0349793 0.0960832 -1.0349793 -2.1195113 -0.0960832 -0.0214637 0.0214637 -0.9179066 18 O -1.4376979 0.1562945 -0.1170496 0.1968463 -1.6677906 0.5052985 -0.2130383 0.3752754 -1.5094891 19 O -1.4376979 0.1562945 0.1170496 0.1968463 -1.6677906 -0.5052985 0.2130383 -0.3752754 -1.5094891 20 O -1.6677906 0.1968463 -0.5052985 0.1562945 -1.4376979 0.1170496 -0.3752754 0.2130383 -1.5094891 21 O -2.1195113 1.0349793 0.0960832 1.0349793 -2.1195113 0.0960832 -0.0214637 -0.0214637 -0.9179066 22 O -1.4376979 -0.1562945 0.1170496 -0.1968463 -1.6677906 0.5052985 0.2130383 0.3752754 -1.5094891 23 O -1.6677906 -0.1968463 -0.5052985 -0.1562945 -1.4376979 -0.1170496 -0.3752754 -0.2130383 -1.5094891 24 O -1.6677906 -0.1968463 0.5052985 -0.1562945 -1.4376979 0.1170496 0.3752754 0.2130383 -1.5094891 25 O -1.6677906 0.1968463 -0.5052985 0.1562945 -1.4376979 0.1170496 -0.3752754 0.2130383 -1.5094891 26 O -2.1195113 1.0349793 0.0960832 1.0349793 -2.1195113 0.0960832 -0.0214637 -0.0214637 -0.9179066 27 O -1.6677906 -0.1968463 -0.5052985 -0.1562945 -1.4376979 -0.1170496 -0.3752754 -0.2130383 -1.5094891 28 O -2.1195113 -1.0349793 -0.0960832 -1.0349793 -2.1195113 0.0960832 0.0214637 -0.0214637 -0.9179066 29 O -1.6677906 0.1968463 0.5052985 0.1562945 -1.4376979 -0.1170496 0.3752754 -0.2130383 -1.5094891 30 O -1.6677906 0.1968463 0.5052985 0.1562945 -1.4376979 -0.1170496 0.3752754 -0.2130383 -1.5094891 31 O -1.6677906 -0.1968463 0.5052985 -0.1562945 -1.4376979 0.1170496 0.3752754 0.2130383 -1.5094891 32 O -1.4376979 -0.1562945 -0.1170496 -0.1968463 -1.6677906 -0.5052985 -0.2130383 -0.3752754 -1.5094891 33 O -2.1195113 1.0349793 -0.0960832 1.0349793 -2.1195113 -0.0960832 0.0214637 0.0214637 -0.9179066 34 O -1.4376979 0.1562945 -0.1170496 0.1968463 -1.6677906 0.5052985 -0.2130383 0.3752754 -1.5094891 35 O -1.4376979 0.1562945 0.1170496 0.1968463 -1.6677906 -0.5052985 0.2130383 -0.3752754 -1.5094891 36 O -2.1195113 -1.0349793 -0.0960832 -1.0349793 -2.1195113 0.0960832 0.0214637 -0.0214637 -0.9179066 37 O -1.4376979 -0.1562945 -0.1170496 -0.1968463 -1.6677906 -0.5052985 -0.2130383 -0.3752754 -1.5094891 38 O -2.1195113 1.0349793 -0.0960832 1.0349793 -2.1195113 -0.0960832 0.0214637 0.0214637 -0.9179066 ---------------------------------------------------------------------------- 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: 228/228 Permutation basis: 13110/13110 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 916 Number of blocks in projector: 916 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (916, 890), data: False |-- (130, 125), data: True |-- (196, 192), data: True |-- (226, 219), data: True |-- (364, 354), data: True ----- Solver_atoms: 1 -- 76 / 76 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.180 Solver_block: 200 / 320 - Time: 0.176 Solver_block: 300 / 320 - Time: 0.176 Solver_block: 320 / 320 - Time: 0.058 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.602 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 228/228 Permutation basis: 13110/13110 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 916 Number of blocks in projector: 916 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 364 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (916, 890), data: False |-- (130, 125), data: True |-- (196, 192), data: True |-- (226, 219), data: True |-- (364, 354), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:58:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:58:12]------------------------- Compiled with OpenMP support (max 48 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: P4/nbm (125) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.915241030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.915241030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.170483040000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 3 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 4 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 7 As 0.72901512395909 0.00000000000000 0.50000000000000 74.922 8 As 0.50000000000000 0.77098487604091 0.50000000000000 74.922 9 As 0.77098487604091 0.50000000000000 0.50000000000000 74.922 10 As 0.00000000000000 0.72901512395909 0.50000000000000 74.922 11 As 0.22901512395910 0.50000000000000 0.50000000000000 74.922 12 As 0.27098487604090 0.00000000000000 0.50000000000000 74.922 13 As 0.00000000000000 0.27098487604090 0.50000000000000 74.922 14 As 0.50000000000000 0.22901512395910 0.50000000000000 74.922 15 O 0.61620940186869 0.88379059813131 0.34834939004031 15.999 16 O 0.92725210941716 0.19286120684276 0.74299636149862 15.999 17 O 0.88379059813131 0.61620940186869 0.65165060995969 15.999 18 O 0.57274789058284 0.69286120684276 0.74299636149862 15.999 19 O 0.42725210941716 0.30713879315724 0.74299636149862 15.999 20 O 0.80713879315724 0.92725210941716 0.74299636149862 15.999 21 O 0.11620940186869 0.61620940186869 0.34834939004031 15.999 22 O 0.57274789058284 0.30713879315724 0.25700363850138 15.999 23 O 0.30713879315724 0.57274789058284 0.74299636149862 15.999 24 O 0.80713879315724 0.07274789058284 0.25700363850138 15.999 25 O 0.69286120684276 0.57274789058284 0.25700363850138 15.999 26 O 0.38379059813131 0.88379059813131 0.65165060995969 15.999 27 O 0.19286120684276 0.92725210941716 0.25700363850138 15.999 28 O 0.11620940186869 0.38379059813131 0.65165060995969 15.999 29 O 0.19286120684276 0.07274789058284 0.74299636149862 15.999 30 O 0.30713879315724 0.42725210941716 0.25700363850138 15.999 31 O 0.69286120684276 0.42725210941716 0.74299636149862 15.999 32 O 0.07274789058284 0.80713879315724 0.74299636149862 15.999 33 O 0.61620940186869 0.11620940186869 0.65165060995969 15.999 34 O 0.92725210941716 0.80713879315724 0.25700363850138 15.999 35 O 0.07274789058284 0.19286120684276 0.25700363850138 15.999 36 O 0.38379059813131 0.11620940186869 0.34834939004031 15.999 37 O 0.42725210941716 0.69286120684276 0.25700363850138 15.999 38 O 0.88379059813131 0.38379059813131 0.34834939004031 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.915241030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.915241030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.340966079999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 3 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 3 4 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 3 5 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 5 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 5 7 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 7 8 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 7 9 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 9 10 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 9 11 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 11 12 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 11 13 As 0.72901512395909 0.00000000000000 0.25000000000000 74.922 > 13 14 As 0.72901512395909 0.00000000000000 0.75000000000000 74.922 > 13 15 As 0.50000000000000 0.77098487604091 0.25000000000000 74.922 > 15 16 As 0.50000000000000 0.77098487604091 0.75000000000000 74.922 > 15 17 As 0.77098487604091 0.50000000000000 0.25000000000000 74.922 > 17 18 As 0.77098487604091 0.50000000000000 0.75000000000000 74.922 > 17 19 As 0.00000000000000 0.72901512395909 0.25000000000000 74.922 > 19 20 As 0.00000000000000 0.72901512395909 0.75000000000000 74.922 > 19 21 As 0.22901512395910 0.50000000000000 0.25000000000000 74.922 > 21 22 As 0.22901512395910 0.50000000000000 0.75000000000000 74.922 > 21 23 As 0.27098487604090 0.00000000000000 0.25000000000000 74.922 > 23 24 As 0.27098487604090 0.00000000000000 0.75000000000000 74.922 > 23 25 As 0.00000000000000 0.27098487604090 0.25000000000000 74.922 > 25 26 As 0.00000000000000 0.27098487604090 0.75000000000000 74.922 > 25 27 As 0.50000000000000 0.22901512395910 0.25000000000000 74.922 > 27 28 As 0.50000000000000 0.22901512395910 0.75000000000000 74.922 > 27 29 O 0.61620940186869 0.88379059813131 0.17417469502015 15.999 > 29 30 O 0.61620940186869 0.88379059813131 0.67417469502015 15.999 > 29 31 O 0.92725210941716 0.19286120684276 0.37149818074931 15.999 > 31 32 O 0.92725210941716 0.19286120684276 0.87149818074931 15.999 > 31 33 O 0.88379059813131 0.61620940186869 0.32582530497985 15.999 > 33 34 O 0.88379059813131 0.61620940186869 0.82582530497985 15.999 > 33 35 O 0.57274789058284 0.69286120684276 0.37149818074931 15.999 > 35 36 O 0.57274789058284 0.69286120684276 0.87149818074931 15.999 > 35 37 O 0.42725210941716 0.30713879315724 0.37149818074931 15.999 > 37 38 O 0.42725210941716 0.30713879315724 0.87149818074931 15.999 > 37 39 O 0.80713879315724 0.92725210941716 0.37149818074931 15.999 > 39 40 O 0.80713879315724 0.92725210941716 0.87149818074931 15.999 > 39 41 O 0.11620940186869 0.61620940186869 0.17417469502015 15.999 > 41 42 O 0.11620940186869 0.61620940186869 0.67417469502015 15.999 > 41 43 O 0.57274789058284 0.30713879315724 0.12850181925069 15.999 > 43 44 O 0.57274789058284 0.30713879315724 0.62850181925069 15.999 > 43 45 O 0.30713879315724 0.57274789058284 0.37149818074931 15.999 > 45 46 O 0.30713879315724 0.57274789058284 0.87149818074931 15.999 > 45 47 O 0.80713879315724 0.07274789058284 0.12850181925069 15.999 > 47 48 O 0.80713879315724 0.07274789058284 0.62850181925069 15.999 > 47 49 O 0.69286120684276 0.57274789058284 0.12850181925069 15.999 > 49 50 O 0.69286120684276 0.57274789058284 0.62850181925069 15.999 > 49 51 O 0.38379059813131 0.88379059813131 0.32582530497985 15.999 > 51 52 O 0.38379059813131 0.88379059813131 0.82582530497985 15.999 > 51 53 O 0.19286120684276 0.92725210941716 0.12850181925069 15.999 > 53 54 O 0.19286120684276 0.92725210941716 0.62850181925069 15.999 > 53 55 O 0.11620940186869 0.38379059813131 0.32582530497985 15.999 > 55 56 O 0.11620940186869 0.38379059813131 0.82582530497985 15.999 > 55 57 O 0.19286120684276 0.07274789058284 0.37149818074931 15.999 > 57 58 O 0.19286120684276 0.07274789058284 0.87149818074931 15.999 > 57 59 O 0.30713879315724 0.42725210941716 0.12850181925069 15.999 > 59 60 O 0.30713879315724 0.42725210941716 0.62850181925069 15.999 > 59 61 O 0.69286120684276 0.42725210941716 0.37149818074931 15.999 > 61 62 O 0.69286120684276 0.42725210941716 0.87149818074931 15.999 > 61 63 O 0.07274789058284 0.80713879315724 0.37149818074931 15.999 > 63 64 O 0.07274789058284 0.80713879315724 0.87149818074931 15.999 > 63 65 O 0.61620940186869 0.11620940186869 0.32582530497985 15.999 > 65 66 O 0.61620940186869 0.11620940186869 0.82582530497985 15.999 > 65 67 O 0.92725210941716 0.80713879315724 0.12850181925069 15.999 > 67 68 O 0.92725210941716 0.80713879315724 0.62850181925069 15.999 > 67 69 O 0.07274789058284 0.19286120684276 0.12850181925069 15.999 > 69 70 O 0.07274789058284 0.19286120684276 0.62850181925069 15.999 > 69 71 O 0.38379059813131 0.11620940186869 0.17417469502015 15.999 > 71 72 O 0.38379059813131 0.11620940186869 0.67417469502015 15.999 > 71 73 O 0.42725210941716 0.69286120684276 0.12850181925069 15.999 > 73 74 O 0.42725210941716 0.69286120684276 0.62850181925069 15.999 > 73 75 O 0.88379059813131 0.38379059813131 0.17417469502015 15.999 > 75 76 O 0.88379059813131 0.38379059813131 0.67417469502015 15.999 > 75 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2628419 0.0000000 0.0000000 0.0000000 3.2628419 0.0000000 0.0000000 0.0000000 2.8308145 -------------------------- Born effective charges -------------------------- 1 Na 1.0629406 0.0578501 0.0965283 0.0578501 1.0629406 0.0965283 0.0019731 0.0019731 1.3668408 2 Na 1.0629406 -0.0578501 -0.0965283 -0.0578501 1.0629406 0.0965283 -0.0019731 0.0019731 1.3668408 3 Na 1.0629406 0.0578501 -0.0965283 0.0578501 1.0629406 -0.0965283 -0.0019731 -0.0019731 1.3668408 4 Na 1.0629406 -0.0578501 0.0965283 -0.0578501 1.0629406 -0.0965283 0.0019731 -0.0019731 1.3668408 5 Ca 2.6888628 0.0000000 0.0000000 0.0000000 2.6888628 0.0000000 -0.0000000 -0.0000000 3.1314303 6 Ca 2.6888628 0.0000000 0.0000000 0.0000000 2.6888628 0.0000000 -0.0000000 -0.0000000 3.1314303 7 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 0.7072257 -0.0000000 -0.3540781 2.4706067 8 As 3.9384781 0.0000000 -0.7072257 0.0000000 4.1041495 0.0000000 0.3540781 -0.0000000 2.4706067 9 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 0.7072257 -0.0000000 -0.3540781 2.4706067 10 As 3.9384781 0.0000000 -0.7072257 0.0000000 4.1041495 0.0000000 0.3540781 -0.0000000 2.4706067 11 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 -0.7072257 -0.0000000 0.3540781 2.4706067 12 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 -0.7072257 -0.0000000 0.3540781 2.4706067 13 As 3.9384781 0.0000000 0.7072257 0.0000000 4.1041495 0.0000000 -0.3540781 -0.0000000 2.4706067 14 As 3.9384781 0.0000000 0.7072257 0.0000000 4.1041495 0.0000000 -0.3540781 -0.0000000 2.4706067 15 O -2.1195113 -1.0349793 0.0960832 -1.0349793 -2.1195113 -0.0960832 -0.0214637 0.0214637 -0.9179066 16 O -1.4376979 -0.1562945 0.1170496 -0.1968463 -1.6677906 0.5052985 0.2130383 0.3752754 -1.5094891 17 O -2.1195113 -1.0349793 0.0960832 -1.0349793 -2.1195113 -0.0960832 -0.0214637 0.0214637 -0.9179066 18 O -1.4376979 0.1562945 -0.1170496 0.1968463 -1.6677906 0.5052985 -0.2130383 0.3752754 -1.5094891 19 O -1.4376979 0.1562945 0.1170496 0.1968463 -1.6677906 -0.5052985 0.2130383 -0.3752754 -1.5094891 20 O -1.6677906 0.1968463 -0.5052985 0.1562945 -1.4376979 0.1170496 -0.3752754 0.2130383 -1.5094891 21 O -2.1195113 1.0349793 0.0960832 1.0349793 -2.1195113 0.0960832 -0.0214637 -0.0214637 -0.9179066 22 O -1.4376979 -0.1562945 0.1170496 -0.1968463 -1.6677906 0.5052985 0.2130383 0.3752754 -1.5094891 23 O -1.6677906 -0.1968463 -0.5052985 -0.1562945 -1.4376979 -0.1170496 -0.3752754 -0.2130383 -1.5094891 24 O -1.6677906 -0.1968463 0.5052985 -0.1562945 -1.4376979 0.1170496 0.3752754 0.2130383 -1.5094891 25 O -1.6677906 0.1968463 -0.5052985 0.1562945 -1.4376979 0.1170496 -0.3752754 0.2130383 -1.5094891 26 O -2.1195113 1.0349793 0.0960832 1.0349793 -2.1195113 0.0960832 -0.0214637 -0.0214637 -0.9179066 27 O -1.6677906 -0.1968463 -0.5052985 -0.1562945 -1.4376979 -0.1170496 -0.3752754 -0.2130383 -1.5094891 28 O -2.1195113 -1.0349793 -0.0960832 -1.0349793 -2.1195113 0.0960832 0.0214637 -0.0214637 -0.9179066 29 O -1.6677906 0.1968463 0.5052985 0.1562945 -1.4376979 -0.1170496 0.3752754 -0.2130383 -1.5094891 30 O -1.6677906 0.1968463 0.5052985 0.1562945 -1.4376979 -0.1170496 0.3752754 -0.2130383 -1.5094891 31 O -1.6677906 -0.1968463 0.5052985 -0.1562945 -1.4376979 0.1170496 0.3752754 0.2130383 -1.5094891 32 O -1.4376979 -0.1562945 -0.1170496 -0.1968463 -1.6677906 -0.5052985 -0.2130383 -0.3752754 -1.5094891 33 O -2.1195113 1.0349793 -0.0960832 1.0349793 -2.1195113 -0.0960832 0.0214637 0.0214637 -0.9179066 34 O -1.4376979 0.1562945 -0.1170496 0.1968463 -1.6677906 0.5052985 -0.2130383 0.3752754 -1.5094891 35 O -1.4376979 0.1562945 0.1170496 0.1968463 -1.6677906 -0.5052985 0.2130383 -0.3752754 -1.5094891 36 O -2.1195113 -1.0349793 -0.0960832 -1.0349793 -2.1195113 0.0960832 0.0214637 -0.0214637 -0.9179066 37 O -1.4376979 -0.1562945 -0.1170496 -0.1968463 -1.6677906 -0.5052985 -0.2130383 -0.3752754 -1.5094891 38 O -2.1195113 1.0349793 -0.0960832 1.0349793 -2.1195113 -0.0960832 0.0214637 0.0214637 -0.9179066 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, 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[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xyz) -0.00000002 (xyz) -0.00000002 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zx) 0.00000001 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:58:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:58:21]------------------------- Compiled with OpenMP support (max 48 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: P4/nbm (125) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.915241030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.915241030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.170483040000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 3 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 4 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 5 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 6 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 7 As 0.72901512395909 0.00000000000000 0.50000000000000 74.922 8 As 0.50000000000000 0.77098487604091 0.50000000000000 74.922 9 As 0.77098487604091 0.50000000000000 0.50000000000000 74.922 10 As 0.00000000000000 0.72901512395909 0.50000000000000 74.922 11 As 0.22901512395910 0.50000000000000 0.50000000000000 74.922 12 As 0.27098487604090 0.00000000000000 0.50000000000000 74.922 13 As 0.00000000000000 0.27098487604090 0.50000000000000 74.922 14 As 0.50000000000000 0.22901512395910 0.50000000000000 74.922 15 O 0.61620940186869 0.88379059813131 0.34834939004031 15.999 16 O 0.92725210941716 0.19286120684276 0.74299636149862 15.999 17 O 0.88379059813131 0.61620940186869 0.65165060995969 15.999 18 O 0.57274789058284 0.69286120684276 0.74299636149862 15.999 19 O 0.42725210941716 0.30713879315724 0.74299636149862 15.999 20 O 0.80713879315724 0.92725210941716 0.74299636149862 15.999 21 O 0.11620940186869 0.61620940186869 0.34834939004031 15.999 22 O 0.57274789058284 0.30713879315724 0.25700363850138 15.999 23 O 0.30713879315724 0.57274789058284 0.74299636149862 15.999 24 O 0.80713879315724 0.07274789058284 0.25700363850138 15.999 25 O 0.69286120684276 0.57274789058284 0.25700363850138 15.999 26 O 0.38379059813131 0.88379059813131 0.65165060995969 15.999 27 O 0.19286120684276 0.92725210941716 0.25700363850138 15.999 28 O 0.11620940186869 0.38379059813131 0.65165060995969 15.999 29 O 0.19286120684276 0.07274789058284 0.74299636149862 15.999 30 O 0.30713879315724 0.42725210941716 0.25700363850138 15.999 31 O 0.69286120684276 0.42725210941716 0.74299636149862 15.999 32 O 0.07274789058284 0.80713879315724 0.74299636149862 15.999 33 O 0.61620940186869 0.11620940186869 0.65165060995969 15.999 34 O 0.92725210941716 0.80713879315724 0.25700363850138 15.999 35 O 0.07274789058284 0.19286120684276 0.25700363850138 15.999 36 O 0.38379059813131 0.11620940186869 0.34834939004031 15.999 37 O 0.42725210941716 0.69286120684276 0.25700363850138 15.999 38 O 0.88379059813131 0.38379059813131 0.34834939004031 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.915241030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.915241030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.340966079999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 3 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 3 4 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 3 5 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 5 6 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 5 7 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 7 8 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 7 9 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 9 10 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 9 11 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 11 12 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 11 13 As 0.72901512395909 0.00000000000000 0.25000000000000 74.922 > 13 14 As 0.72901512395909 0.00000000000000 0.75000000000000 74.922 > 13 15 As 0.50000000000000 0.77098487604091 0.25000000000000 74.922 > 15 16 As 0.50000000000000 0.77098487604091 0.75000000000000 74.922 > 15 17 As 0.77098487604091 0.50000000000000 0.25000000000000 74.922 > 17 18 As 0.77098487604091 0.50000000000000 0.75000000000000 74.922 > 17 19 As 0.00000000000000 0.72901512395909 0.25000000000000 74.922 > 19 20 As 0.00000000000000 0.72901512395909 0.75000000000000 74.922 > 19 21 As 0.22901512395910 0.50000000000000 0.25000000000000 74.922 > 21 22 As 0.22901512395910 0.50000000000000 0.75000000000000 74.922 > 21 23 As 0.27098487604090 0.00000000000000 0.25000000000000 74.922 > 23 24 As 0.27098487604090 0.00000000000000 0.75000000000000 74.922 > 23 25 As 0.00000000000000 0.27098487604090 0.25000000000000 74.922 > 25 26 As 0.00000000000000 0.27098487604090 0.75000000000000 74.922 > 25 27 As 0.50000000000000 0.22901512395910 0.25000000000000 74.922 > 27 28 As 0.50000000000000 0.22901512395910 0.75000000000000 74.922 > 27 29 O 0.61620940186869 0.88379059813131 0.17417469502015 15.999 > 29 30 O 0.61620940186869 0.88379059813131 0.67417469502015 15.999 > 29 31 O 0.92725210941716 0.19286120684276 0.37149818074931 15.999 > 31 32 O 0.92725210941716 0.19286120684276 0.87149818074931 15.999 > 31 33 O 0.88379059813131 0.61620940186869 0.32582530497985 15.999 > 33 34 O 0.88379059813131 0.61620940186869 0.82582530497985 15.999 > 33 35 O 0.57274789058284 0.69286120684276 0.37149818074931 15.999 > 35 36 O 0.57274789058284 0.69286120684276 0.87149818074931 15.999 > 35 37 O 0.42725210941716 0.30713879315724 0.37149818074931 15.999 > 37 38 O 0.42725210941716 0.30713879315724 0.87149818074931 15.999 > 37 39 O 0.80713879315724 0.92725210941716 0.37149818074931 15.999 > 39 40 O 0.80713879315724 0.92725210941716 0.87149818074931 15.999 > 39 41 O 0.11620940186869 0.61620940186869 0.17417469502015 15.999 > 41 42 O 0.11620940186869 0.61620940186869 0.67417469502015 15.999 > 41 43 O 0.57274789058284 0.30713879315724 0.12850181925069 15.999 > 43 44 O 0.57274789058284 0.30713879315724 0.62850181925069 15.999 > 43 45 O 0.30713879315724 0.57274789058284 0.37149818074931 15.999 > 45 46 O 0.30713879315724 0.57274789058284 0.87149818074931 15.999 > 45 47 O 0.80713879315724 0.07274789058284 0.12850181925069 15.999 > 47 48 O 0.80713879315724 0.07274789058284 0.62850181925069 15.999 > 47 49 O 0.69286120684276 0.57274789058284 0.12850181925069 15.999 > 49 50 O 0.69286120684276 0.57274789058284 0.62850181925069 15.999 > 49 51 O 0.38379059813131 0.88379059813131 0.32582530497985 15.999 > 51 52 O 0.38379059813131 0.88379059813131 0.82582530497985 15.999 > 51 53 O 0.19286120684276 0.92725210941716 0.12850181925069 15.999 > 53 54 O 0.19286120684276 0.92725210941716 0.62850181925069 15.999 > 53 55 O 0.11620940186869 0.38379059813131 0.32582530497985 15.999 > 55 56 O 0.11620940186869 0.38379059813131 0.82582530497985 15.999 > 55 57 O 0.19286120684276 0.07274789058284 0.37149818074931 15.999 > 57 58 O 0.19286120684276 0.07274789058284 0.87149818074931 15.999 > 57 59 O 0.30713879315724 0.42725210941716 0.12850181925069 15.999 > 59 60 O 0.30713879315724 0.42725210941716 0.62850181925069 15.999 > 59 61 O 0.69286120684276 0.42725210941716 0.37149818074931 15.999 > 61 62 O 0.69286120684276 0.42725210941716 0.87149818074931 15.999 > 61 63 O 0.07274789058284 0.80713879315724 0.37149818074931 15.999 > 63 64 O 0.07274789058284 0.80713879315724 0.87149818074931 15.999 > 63 65 O 0.61620940186869 0.11620940186869 0.32582530497985 15.999 > 65 66 O 0.61620940186869 0.11620940186869 0.82582530497985 15.999 > 65 67 O 0.92725210941716 0.80713879315724 0.12850181925069 15.999 > 67 68 O 0.92725210941716 0.80713879315724 0.62850181925069 15.999 > 67 69 O 0.07274789058284 0.19286120684276 0.12850181925069 15.999 > 69 70 O 0.07274789058284 0.19286120684276 0.62850181925069 15.999 > 69 71 O 0.38379059813131 0.11620940186869 0.17417469502015 15.999 > 71 72 O 0.38379059813131 0.11620940186869 0.67417469502015 15.999 > 71 73 O 0.42725210941716 0.69286120684276 0.12850181925069 15.999 > 73 74 O 0.42725210941716 0.69286120684276 0.62850181925069 15.999 > 73 75 O 0.88379059813131 0.38379059813131 0.17417469502015 15.999 > 75 76 O 0.88379059813131 0.38379059813131 0.67417469502015 15.999 > 75 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2628419 0.0000000 0.0000000 0.0000000 3.2628419 0.0000000 0.0000000 0.0000000 2.8308145 -------------------------- Born effective charges -------------------------- 1 Na 1.0629406 0.0578501 0.0965283 0.0578501 1.0629406 0.0965283 0.0019731 0.0019731 1.3668408 2 Na 1.0629406 -0.0578501 -0.0965283 -0.0578501 1.0629406 0.0965283 -0.0019731 0.0019731 1.3668408 3 Na 1.0629406 0.0578501 -0.0965283 0.0578501 1.0629406 -0.0965283 -0.0019731 -0.0019731 1.3668408 4 Na 1.0629406 -0.0578501 0.0965283 -0.0578501 1.0629406 -0.0965283 0.0019731 -0.0019731 1.3668408 5 Ca 2.6888628 0.0000000 0.0000000 0.0000000 2.6888628 0.0000000 -0.0000000 -0.0000000 3.1314303 6 Ca 2.6888628 0.0000000 0.0000000 0.0000000 2.6888628 0.0000000 -0.0000000 -0.0000000 3.1314303 7 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 0.7072257 -0.0000000 -0.3540781 2.4706067 8 As 3.9384781 0.0000000 -0.7072257 0.0000000 4.1041495 0.0000000 0.3540781 -0.0000000 2.4706067 9 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 0.7072257 -0.0000000 -0.3540781 2.4706067 10 As 3.9384781 0.0000000 -0.7072257 0.0000000 4.1041495 0.0000000 0.3540781 -0.0000000 2.4706067 11 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 -0.7072257 -0.0000000 0.3540781 2.4706067 12 As 4.1041495 0.0000000 0.0000000 0.0000000 3.9384781 -0.7072257 -0.0000000 0.3540781 2.4706067 13 As 3.9384781 0.0000000 0.7072257 0.0000000 4.1041495 0.0000000 -0.3540781 -0.0000000 2.4706067 14 As 3.9384781 0.0000000 0.7072257 0.0000000 4.1041495 0.0000000 -0.3540781 -0.0000000 2.4706067 15 O -2.1195113 -1.0349793 0.0960832 -1.0349793 -2.1195113 -0.0960832 -0.0214637 0.0214637 -0.9179066 16 O -1.4376979 -0.1562945 0.1170496 -0.1968463 -1.6677906 0.5052985 0.2130383 0.3752754 -1.5094891 17 O -2.1195113 -1.0349793 0.0960832 -1.0349793 -2.1195113 -0.0960832 -0.0214637 0.0214637 -0.9179066 18 O -1.4376979 0.1562945 -0.1170496 0.1968463 -1.6677906 0.5052985 -0.2130383 0.3752754 -1.5094891 19 O -1.4376979 0.1562945 0.1170496 0.1968463 -1.6677906 -0.5052985 0.2130383 -0.3752754 -1.5094891 20 O -1.6677906 0.1968463 -0.5052985 0.1562945 -1.4376979 0.1170496 -0.3752754 0.2130383 -1.5094891 21 O -2.1195113 1.0349793 0.0960832 1.0349793 -2.1195113 0.0960832 -0.0214637 -0.0214637 -0.9179066 22 O -1.4376979 -0.1562945 0.1170496 -0.1968463 -1.6677906 0.5052985 0.2130383 0.3752754 -1.5094891 23 O -1.6677906 -0.1968463 -0.5052985 -0.1562945 -1.4376979 -0.1170496 -0.3752754 -0.2130383 -1.5094891 24 O -1.6677906 -0.1968463 0.5052985 -0.1562945 -1.4376979 0.1170496 0.3752754 0.2130383 -1.5094891 25 O -1.6677906 0.1968463 -0.5052985 0.1562945 -1.4376979 0.1170496 -0.3752754 0.2130383 -1.5094891 26 O -2.1195113 1.0349793 0.0960832 1.0349793 -2.1195113 0.0960832 -0.0214637 -0.0214637 -0.9179066 27 O -1.6677906 -0.1968463 -0.5052985 -0.1562945 -1.4376979 -0.1170496 -0.3752754 -0.2130383 -1.5094891 28 O -2.1195113 -1.0349793 -0.0960832 -1.0349793 -2.1195113 0.0960832 0.0214637 -0.0214637 -0.9179066 29 O -1.6677906 0.1968463 0.5052985 0.1562945 -1.4376979 -0.1170496 0.3752754 -0.2130383 -1.5094891 30 O -1.6677906 0.1968463 0.5052985 0.1562945 -1.4376979 -0.1170496 0.3752754 -0.2130383 -1.5094891 31 O -1.6677906 -0.1968463 0.5052985 -0.1562945 -1.4376979 0.1170496 0.3752754 0.2130383 -1.5094891 32 O -1.4376979 -0.1562945 -0.1170496 -0.1968463 -1.6677906 -0.5052985 -0.2130383 -0.3752754 -1.5094891 33 O -2.1195113 1.0349793 -0.0960832 1.0349793 -2.1195113 -0.0960832 0.0214637 0.0214637 -0.9179066 34 O -1.4376979 0.1562945 -0.1170496 0.1968463 -1.6677906 0.5052985 -0.2130383 0.3752754 -1.5094891 35 O -1.4376979 0.1562945 0.1170496 0.1968463 -1.6677906 -0.5052985 0.2130383 -0.3752754 -1.5094891 36 O -2.1195113 -1.0349793 -0.0960832 -1.0349793 -2.1195113 0.0960832 0.0214637 -0.0214637 -0.9179066 37 O -1.4376979 -0.1562945 -0.1170496 -0.1968463 -1.6677906 -0.5052985 -0.2130383 -0.3752754 -1.5094891 38 O -2.1195113 1.0349793 -0.0960832 1.0349793 -2.1195113 -0.0960832 0.0214637 0.0214637 -0.9179066 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xyz) -0.00000002 (xyz) -0.00000002 (xzy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 10 ] 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: 0.52, Number of G-points: 301, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 -0.000 -0.000) 0.000 2.396 ( -0.000 0.000 -0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.400 ( -0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 -0.000) 0.000 2.717 ( 0.000 0.000 -0.000) 0.000 2.914 ( -0.000 0.000 0.000) 0.000 3.062 ( -0.000 0.000 -0.000) 0.000 3.062 ( -0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.482 ( -0.000 -0.000 -0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 -0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 -0.000) 0.000 5.299 ( -0.000 0.000 -0.000) 0.000 5.299 ( 0.000 -0.000 0.000) 0.000 5.307 ( 0.000 0.000 -0.000) 0.000 5.578 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 -0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.665 ( -0.000 0.000 -0.000) 0.000 5.891 ( 0.000 0.000 -0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.925 ( -0.000 0.000 0.000) 0.000 6.157 ( 0.000 -0.000 -0.000) 0.000 6.305 ( 0.000 -0.000 0.000) 0.000 6.400 ( 0.000 -0.000 -0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 -0.000 -0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 6.901 ( 0.000 -0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 7.002 ( 0.000 0.000 0.000) 0.000 7.002 ( -0.000 0.000 -0.000) 0.000 7.078 ( 0.000 -0.000 0.000) 0.000 7.078 ( 0.000 0.000 -0.000) 0.000 7.361 ( 0.000 0.000 0.000) 0.000 7.613 ( -0.000 0.000 -0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.666 ( -0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 -0.000) 0.000 7.905 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.193 ( -0.000 0.000 0.000) 0.000 8.237 ( -0.000 0.000 0.000) 0.000 8.259 ( 0.000 0.000 0.000) 0.000 8.259 ( 0.000 0.000 -0.000) 0.000 8.678 ( 0.000 0.000 0.000) 0.000 8.716 ( -0.000 0.000 -0.000) 0.000 8.716 ( -0.000 0.000 0.000) 0.000 8.722 ( -0.000 0.000 0.000) 0.000 9.067 ( 0.000 0.000 0.000) 0.000 9.294 ( -0.000 0.000 0.000) 0.000 9.536 ( 0.000 0.000 -0.000) 0.000 10.155 ( 0.000 0.000 0.000) 0.000 10.155 ( -0.000 0.000 0.000) 0.000 10.249 ( 0.000 -0.000 0.000) 0.000 10.574 ( -0.000 -0.000 0.000) 0.000 10.574 ( -0.000 0.000 0.000) 0.000 11.221 ( 0.000 -0.000 0.000) 0.000 11.571 ( 0.000 0.000 0.000) 0.000 11.802 ( 0.000 -0.000 0.000) 0.000 11.802 ( 0.000 0.000 0.000) 0.000 12.303 ( 0.000 -0.000 0.000) 0.000 12.405 ( -0.000 0.000 0.000) 0.000 12.405 ( 0.000 -0.000 0.000) 0.000 12.551 ( 0.000 0.000 0.000) 0.000 12.665 ( -0.000 0.000 0.000) 0.000 12.677 ( 0.000 0.000 0.000) 0.000 14.237 ( -0.000 0.000 0.000) 0.000 14.379 ( 0.000 -0.000 -0.000) 0.000 14.936 ( 0.000 -0.000 0.000) 0.000 14.936 ( 0.000 0.000 0.000) 0.000 14.978 ( 0.000 0.000 -0.000) 0.000 14.978 ( 0.000 0.000 0.000) 0.000 15.971 ( 0.000 -0.000 0.000) 0.000 16.214 ( 0.000 0.000 -0.000) 0.000 19.718 ( 0.000 0.000 0.000) 0.000 19.768 ( 0.000 0.000 -0.000) 0.000 21.580 ( 0.000 0.000 0.000) 0.000 21.580 ( 0.000 0.000 0.000) 0.000 21.676 ( 0.000 0.000 -0.000) 0.000 21.982 ( 0.000 0.000 -0.000) 0.000 21.982 ( -0.000 0.000 0.000) 0.000 23.667 ( 0.000 0.000 -0.000) 0.000 25.503 ( 0.000 0.000 0.000) 0.000 25.723 ( -0.000 0.000 -0.000) 0.000 25.723 ( -0.000 0.000 0.000) 0.000 25.796 ( 0.000 0.000 0.000) 0.000 25.796 ( 0.000 0.000 0.000) 0.000 25.924 ( -0.000 0.000 -0.000) 0.000 26.331 ( 0.000 0.000 -0.000) 0.000 26.477 ( -0.000 0.000 -0.000) 0.000 26.559 ( 0.000 -0.000 0.000) 0.000 26.572 ( 0.000 -0.000 0.000) 0.000 26.741 ( 0.000 0.000 0.000) 0.000 26.741 ( -0.000 0.000 -0.000) 0.000 26.799 ( 0.000 0.000 -0.000) 0.000 26.877 ( -0.000 0.000 0.000) 0.000 26.913 ( -0.000 0.000 0.000) 0.000 26.913 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 29.666 0.000 0.000) 29.666 0.619 ( 29.521 0.000 0.000) 29.521 0.952 ( 44.488 0.000 0.000) 44.488 1.598 ( 13.154 0.000 0.000) 13.154 2.289 ( -11.576 0.000 0.000) 11.576 2.299 ( -6.951 0.000 0.000) 6.951 2.324 ( -6.713 0.000 0.000) 6.713 2.474 ( 0.355 0.000 0.000) 0.355 2.508 ( 6.758 0.000 0.000) 6.758 2.530 ( -12.433 0.000 0.000) 12.433 2.917 ( -6.326 0.000 0.000) 6.326 3.113 ( 9.531 0.000 0.000) 9.531 3.183 ( 2.532 0.000 0.000) 2.532 3.237 ( -6.099 0.000 0.000) 6.099 3.285 ( -10.410 0.000 0.000) 10.410 3.532 ( 4.065 0.000 0.000) 4.065 3.627 ( -2.586 0.000 0.000) 2.586 3.790 ( 2.827 0.000 0.000) 2.827 3.814 ( 4.004 0.000 0.000) 4.004 3.997 ( -0.105 0.000 0.000) 0.105 4.246 ( 3.443 0.000 0.000) 3.443 4.503 ( -1.378 0.000 0.000) 1.378 4.975 ( -13.025 0.000 0.000) 13.025 5.256 ( -1.714 0.000 0.000) 1.714 5.278 ( 3.542 0.000 0.000) 3.542 5.299 ( -8.732 0.000 0.000) 8.732 5.322 ( 0.268 0.000 0.000) 0.268 5.535 ( -2.668 0.000 0.000) 2.668 5.560 ( -3.669 0.000 0.000) 3.669 5.562 ( -0.397 0.000 0.000) 0.397 5.625 ( 3.704 0.000 0.000) 3.704 5.746 ( 2.640 0.000 0.000) 2.640 5.813 ( -2.720 0.000 0.000) 2.720 5.916 ( 2.384 0.000 0.000) 2.384 5.983 ( 3.948 0.000 0.000) 3.948 6.128 ( -2.395 0.000 0.000) 2.395 6.251 ( -4.891 0.000 0.000) 4.891 6.455 ( -10.520 0.000 0.000) 10.520 6.630 ( 4.871 0.000 0.000) 4.871 6.703 ( -9.837 0.000 0.000) 9.837 6.791 ( 2.445 0.000 0.000) 2.445 6.825 ( -3.348 0.000 0.000) 3.348 6.872 ( -2.411 0.000 0.000) 2.411 6.921 ( -5.552 0.000 0.000) 5.552 7.190 ( 14.513 0.000 0.000) 14.513 7.220 ( 12.030 0.000 0.000) 12.030 7.449 ( 7.552 0.000 0.000) 7.552 7.476 ( 6.941 0.000 0.000) 6.941 7.592 ( -0.607 0.000 0.000) 0.607 7.649 ( 4.473 0.000 0.000) 4.473 7.681 ( 0.109 0.000 0.000) 0.109 7.714 ( 4.580 0.000 0.000) 4.580 7.728 ( 4.421 0.000 0.000) 4.421 7.869 ( -0.965 0.000 0.000) 0.965 8.139 ( -4.195 0.000 0.000) 4.195 8.164 ( -6.575 0.000 0.000) 6.575 8.170 ( -0.180 0.000 0.000) 0.180 8.245 ( 4.371 0.000 0.000) 4.371 8.315 ( 4.059 0.000 0.000) 4.059 8.490 ( -10.966 0.000 0.000) 10.966 8.674 ( -4.249 0.000 0.000) 4.249 8.689 ( -2.724 0.000 0.000) 2.724 8.717 ( 2.741 0.000 0.000) 2.741 8.726 ( -0.198 0.000 0.000) 0.198 9.220 ( 14.474 0.000 0.000) 14.474 9.358 ( 6.585 0.000 0.000) 6.585 9.574 ( 3.251 0.000 0.000) 3.251 10.136 ( -1.566 0.000 0.000) 1.566 10.296 ( 3.141 0.000 0.000) 3.141 10.439 ( -11.138 0.000 0.000) 11.138 10.503 ( -7.521 0.000 0.000) 7.521 11.046 ( -13.824 0.000 0.000) 13.824 11.527 ( -2.460 0.000 0.000) 2.460 11.756 ( -4.336 0.000 0.000) 4.336 11.905 ( 10.125 0.000 0.000) 10.125 12.284 ( -2.011 0.000 0.000) 2.011 12.328 ( 0.506 0.000 0.000) 0.506 12.396 ( -0.757 0.000 0.000) 0.757 12.473 ( 5.561 0.000 0.000) 5.561 12.582 ( 2.625 0.000 0.000) 2.625 12.667 ( 0.107 0.000 0.000) 0.107 12.674 ( -0.439 0.000 0.000) 0.439 14.247 ( 1.012 0.000 0.000) 1.012 14.362 ( -1.616 0.000 0.000) 1.616 14.928 ( -0.583 0.000 0.000) 0.583 14.962 ( -1.377 0.000 0.000) 1.377 14.991 ( 1.184 0.000 0.000) 1.184 15.050 ( -0.125 0.000 0.000) 0.125 16.009 ( 3.443 0.000 0.000) 3.443 16.205 ( -0.994 0.000 0.000) 0.994 19.723 ( 0.474 0.000 0.000) 0.474 19.764 ( -0.462 0.000 0.000) 0.462 21.619 ( 3.762 0.000 0.000) 3.762 21.704 ( 2.644 0.000 0.000) 2.644 21.945 ( -3.600 0.000 0.000) 3.600 21.951 ( -2.970 0.000 0.000) 2.970 23.675 ( 0.711 0.000 0.000) 0.711 23.726 ( -0.471 0.000 0.000) 0.471 25.511 ( 0.755 0.000 0.000) 0.755 25.670 ( -4.004 0.000 0.000) 4.004 25.728 ( 0.505 0.000 0.000) 0.505 25.787 ( -0.823 0.000 0.000) 0.823 25.976 ( 3.880 0.000 0.000) 3.880 26.029 ( 1.554 0.000 0.000) 1.554 26.326 ( -0.385 0.000 0.000) 0.385 26.438 ( -3.382 0.000 0.000) 3.382 26.566 ( 0.703 0.000 0.000) 0.703 26.580 ( 0.703 0.000 0.000) 0.703 26.721 ( -1.526 0.000 0.000) 1.526 26.769 ( -2.470 0.000 0.000) 2.470 26.897 ( 1.603 0.000 0.000) 1.603 26.929 ( 1.053 0.000 0.000) 1.053 26.946 ( 2.877 0.000 0.000) 2.877 27.111 ( -1.364 0.000 0.000) 1.364 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 24.509 0.000 0.000) 24.509 1.151 ( 20.957 0.000 0.000) 20.957 1.717 ( 29.278 0.000 0.000) 29.278 1.735 ( -2.641 0.000 0.000) 2.641 1.954 ( -23.687 0.000 0.000) 23.687 2.128 ( -13.402 0.000 0.000) 13.402 2.165 ( 3.849 0.000 0.000) 3.849 2.306 ( -6.797 0.000 0.000) 6.797 2.571 ( 5.682 0.000 0.000) 5.682 2.733 ( -9.795 0.000 0.000) 9.795 2.748 ( 17.152 0.000 0.000) 17.152 3.061 ( -10.185 0.000 0.000) 10.185 3.150 ( -1.443 0.000 0.000) 1.443 3.212 ( -4.919 0.000 0.000) 4.919 3.343 ( 11.363 0.000 0.000) 11.363 3.534 ( -7.094 0.000 0.000) 7.094 3.589 ( 1.954 0.000 0.000) 1.954 3.677 ( -8.876 0.000 0.000) 8.876 3.896 ( 4.114 0.000 0.000) 4.114 3.968 ( -2.720 0.000 0.000) 2.720 4.336 ( 5.260 0.000 0.000) 5.260 4.443 ( -4.645 0.000 0.000) 4.645 4.883 ( 5.001 0.000 0.000) 5.001 5.076 ( -11.897 0.000 0.000) 11.897 5.270 ( 2.755 0.000 0.000) 2.755 5.316 ( -0.792 0.000 0.000) 0.792 5.343 ( 2.972 0.000 0.000) 2.972 5.457 ( -6.392 0.000 0.000) 6.392 5.546 ( 1.104 0.000 0.000) 1.104 5.565 ( -0.186 0.000 0.000) 0.186 5.688 ( 0.569 0.000 0.000) 0.569 5.698 ( 2.087 0.000 0.000) 2.087 5.953 ( 9.461 0.000 0.000) 9.461 5.979 ( 3.448 0.000 0.000) 3.448 6.027 ( -0.363 0.000 0.000) 0.363 6.079 ( -2.132 0.000 0.000) 2.132 6.145 ( -4.240 0.000 0.000) 4.240 6.208 ( -11.657 0.000 0.000) 11.657 6.534 ( -4.448 0.000 0.000) 4.448 6.545 ( -4.599 0.000 0.000) 4.599 6.792 ( -0.004 0.000 0.000) 0.004 6.827 ( -3.430 0.000 0.000) 3.430 6.851 ( 0.218 0.000 0.000) 0.218 6.868 ( -0.220 0.000 0.000) 0.220 7.466 ( 9.058 0.000 0.000) 9.058 7.537 ( 0.030 0.000 0.000) 0.030 7.582 ( 6.633 0.000 0.000) 6.633 7.584 ( 3.728 0.000 0.000) 3.728 7.642 ( 18.670 0.000 0.000) 18.670 7.697 ( 2.780 0.000 0.000) 2.780 7.762 ( 4.456 0.000 0.000) 4.456 7.785 ( 0.781 0.000 0.000) 0.781 7.796 ( 7.322 0.000 0.000) 7.322 7.894 ( 0.178 0.000 0.000) 0.178 7.971 ( -11.337 0.000 0.000) 11.337 8.088 ( 0.544 0.000 0.000) 0.544 8.134 ( -6.786 0.000 0.000) 6.786 8.154 ( -17.946 0.000 0.000) 17.946 8.357 ( 5.128 0.000 0.000) 5.128 8.382 ( 2.146 0.000 0.000) 2.146 8.587 ( -2.935 0.000 0.000) 2.935 8.611 ( -4.298 0.000 0.000) 4.298 8.741 ( 1.149 0.000 0.000) 1.149 8.752 ( 0.444 0.000 0.000) 0.444 9.539 ( 9.247 0.000 0.000) 9.247 9.601 ( 21.832 0.000 0.000) 21.832 9.629 ( 0.674 0.000 0.000) 0.674 10.046 ( -21.007 0.000 0.000) 21.007 10.127 ( 2.284 0.000 0.000) 2.284 10.284 ( -12.161 0.000 0.000) 12.161 10.494 ( 10.711 0.000 0.000) 10.711 10.752 ( -14.312 0.000 0.000) 14.312 11.536 ( 3.580 0.000 0.000) 3.580 11.644 ( -6.205 0.000 0.000) 6.205 12.095 ( 7.947 0.000 0.000) 7.947 12.219 ( -4.536 0.000 0.000) 4.536 12.346 ( 1.241 0.000 0.000) 1.241 12.374 ( -1.403 0.000 0.000) 1.403 12.583 ( 4.649 0.000 0.000) 4.649 12.635 ( 2.216 0.000 0.000) 2.216 12.650 ( -2.095 0.000 0.000) 2.095 12.664 ( -0.658 0.000 0.000) 0.658 14.277 ( 1.911 0.000 0.000) 1.911 14.320 ( -2.274 0.000 0.000) 2.274 14.921 ( 0.036 0.000 0.000) 0.036 14.934 ( -1.189 0.000 0.000) 1.189 15.019 ( 1.415 0.000 0.000) 1.415 15.042 ( -0.771 0.000 0.000) 0.771 16.092 ( 4.331 0.000 0.000) 4.331 16.167 ( -2.877 0.000 0.000) 2.877 19.736 ( 0.748 0.000 0.000) 0.748 19.751 ( -0.741 0.000 0.000) 0.741 21.721 ( 6.019 0.000 0.000) 6.019 21.777 ( 4.433 0.000 0.000) 4.433 21.846 ( -5.920 0.000 0.000) 5.920 21.872 ( -4.633 0.000 0.000) 4.633 23.693 ( 1.015 0.000 0.000) 1.015 23.712 ( -0.868 0.000 0.000) 0.868 25.537 ( 1.975 0.000 0.000) 1.975 25.592 ( -3.430 0.000 0.000) 3.430 25.743 ( 0.988 0.000 0.000) 0.988 25.766 ( -1.183 0.000 0.000) 1.183 26.044 ( 2.350 0.000 0.000) 2.350 26.058 ( 0.834 0.000 0.000) 0.834 26.325 ( 0.676 0.000 0.000) 0.676 26.365 ( -3.211 0.000 0.000) 3.211 26.584 ( 0.892 0.000 0.000) 0.892 26.592 ( 0.255 0.000 0.000) 0.255 26.699 ( -0.259 0.000 0.000) 0.259 26.719 ( -2.067 0.000 0.000) 2.067 26.928 ( 1.224 0.000 0.000) 1.224 26.941 ( -0.004 0.000 0.000) 0.004 27.011 ( 3.307 0.000 0.000) 3.307 27.071 ( -2.543 0.000 0.000) 2.543 ======================= Grid point 6 (4/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 16.843 16.843 0.000) 23.820 0.884 ( 21.458 21.458 0.000) 30.346 1.406 ( 30.265 30.265 0.000) 42.802 1.702 ( 8.512 8.512 0.000) 12.038 2.227 ( -4.882 -4.882 0.000) 6.905 2.263 ( -4.847 -4.847 0.000) 6.854 2.301 ( -15.070 -15.070 0.000) 21.312 2.364 ( -4.117 -4.117 0.000) 5.822 2.493 ( 1.989 1.989 0.000) 2.813 2.500 ( 3.179 3.179 0.000) 4.496 2.845 ( -9.164 -9.164 0.000) 12.960 3.049 ( 2.131 2.131 0.000) 3.013 3.194 ( -0.141 -0.141 0.000) 0.199 3.231 ( -6.216 -6.216 0.000) 8.791 3.404 ( 4.716 4.716 0.000) 6.669 3.415 ( -10.246 -10.246 0.000) 14.490 3.430 ( -2.880 -2.880 0.000) 4.074 3.872 ( 6.016 6.016 0.000) 8.508 3.950 ( 3.706 3.706 0.000) 5.241 4.026 ( 1.924 1.924 0.000) 2.721 4.267 ( 2.220 2.220 0.000) 3.139 4.481 ( -2.215 -2.215 0.000) 3.132 4.936 ( -5.329 -5.329 0.000) 7.536 5.114 ( -7.916 -7.916 0.000) 11.196 5.273 ( -0.088 -0.088 0.000) 0.125 5.311 ( 2.132 2.132 0.000) 3.015 5.374 ( -5.337 -5.337 0.000) 7.547 5.427 ( 4.423 4.423 0.000) 6.255 5.519 ( -3.445 -3.445 0.000) 4.872 5.574 ( 2.326 2.326 0.000) 3.289 5.658 ( 3.409 3.409 0.000) 4.821 5.677 ( -7.491 -7.491 0.000) 10.593 5.792 ( 0.723 0.723 0.000) 1.022 5.904 ( -3.993 -3.993 0.000) 5.646 6.010 ( 4.446 4.446 0.000) 6.287 6.209 ( -3.161 -3.161 0.000) 4.470 6.254 ( 1.787 1.787 0.000) 2.527 6.330 ( -8.478 -8.478 0.000) 11.990 6.732 ( -1.562 -1.562 0.000) 2.208 6.789 ( -0.721 -0.721 0.000) 1.020 6.813 ( 3.050 3.050 0.000) 4.313 6.813 ( -1.364 -1.364 0.000) 1.930 6.913 ( 1.172 1.172 0.000) 1.657 6.960 ( 11.321 11.321 0.000) 16.010 7.243 ( 5.579 5.579 0.000) 7.890 7.288 ( 6.546 6.546 0.000) 9.257 7.305 ( -1.174 -1.174 0.000) 1.661 7.502 ( 1.052 1.052 0.000) 1.487 7.598 ( 0.967 0.967 0.000) 1.367 7.667 ( 4.697 4.697 0.000) 6.642 7.691 ( 0.525 0.525 0.000) 0.742 7.732 ( 1.969 1.969 0.000) 2.785 7.821 ( 5.979 5.979 0.000) 8.456 7.835 ( -0.904 -0.904 0.000) 1.279 8.033 ( -7.157 -7.157 0.000) 10.122 8.140 ( -3.671 -3.671 0.000) 5.191 8.190 ( -3.452 -3.452 0.000) 4.881 8.281 ( 2.857 2.857 0.000) 4.041 8.350 ( 5.096 5.096 0.000) 7.207 8.473 ( -6.266 -6.266 0.000) 8.861 8.563 ( -7.226 -7.226 0.000) 10.219 8.618 ( -4.810 -4.810 0.000) 6.802 8.761 ( 3.354 3.354 0.000) 4.744 8.782 ( 2.669 2.669 0.000) 3.774 9.254 ( 6.564 6.564 0.000) 9.283 9.442 ( 8.523 8.523 0.000) 12.053 9.622 ( 4.136 4.136 0.000) 5.850 10.183 ( -15.400 -15.400 0.000) 21.779 10.198 ( 2.483 2.483 0.000) 3.512 10.367 ( 4.088 4.088 0.000) 5.781 10.574 ( -0.277 -0.277 0.000) 0.392 10.947 ( -8.848 -8.848 0.000) 12.514 11.448 ( -5.466 -5.466 0.000) 7.730 11.651 ( -7.270 -7.270 0.000) 10.281 11.925 ( 0.345 0.345 0.000) 0.488 12.216 ( 1.415 1.415 0.000) 2.001 12.218 ( -8.228 -8.228 0.000) 11.636 12.331 ( 1.834 1.834 0.000) 2.594 12.598 ( 1.830 1.830 0.000) 2.587 12.651 ( 9.466 9.466 0.000) 13.386 12.670 ( 0.217 0.217 0.000) 0.306 12.874 ( 5.952 5.952 0.000) 8.417 14.255 ( 0.822 0.822 0.000) 1.162 14.348 ( -1.292 -1.292 0.000) 1.826 14.946 ( -1.327 -1.327 0.000) 1.876 14.951 ( 0.650 0.650 0.000) 0.919 14.986 ( -2.482 -2.482 0.000) 3.511 14.998 ( 0.532 0.532 0.000) 0.752 16.105 ( 5.380 5.380 0.000) 7.608 16.215 ( 0.651 0.651 0.000) 0.920 19.726 ( 0.355 0.355 0.000) 0.502 19.759 ( -0.401 -0.401 0.000) 0.567 21.356 ( -4.861 -4.861 0.000) 6.875 21.756 ( -10.430 -10.430 0.000) 14.751 21.973 ( 8.016 8.016 0.000) 11.337 22.072 ( 3.968 3.968 0.000) 5.612 23.687 ( 1.134 1.134 0.000) 1.604 23.745 ( 0.603 0.603 0.000) 0.852 25.482 ( -0.846 -0.846 0.000) 1.197 25.614 ( -3.931 -3.931 0.000) 5.559 25.754 ( 1.448 1.448 0.000) 2.048 25.811 ( 0.561 0.561 0.000) 0.793 26.009 ( 2.795 2.795 0.000) 3.953 26.040 ( 1.301 1.301 0.000) 1.840 26.319 ( -0.563 -0.563 0.000) 0.797 26.405 ( -2.840 -2.840 0.000) 4.016 26.575 ( 0.814 0.814 0.000) 1.151 26.588 ( 0.782 0.782 0.000) 1.105 26.732 ( -0.454 -0.454 0.000) 0.642 26.756 ( -1.419 -1.419 0.000) 2.007 26.843 ( -1.375 -1.375 0.000) 1.945 26.880 ( -1.543 -1.543 0.000) 2.181 27.017 ( 3.802 3.802 0.000) 5.377 27.142 ( 0.673 0.673 0.000) 0.952 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 27.869 0.067 0.000) 27.869 1.317 ( 16.374 15.158 0.000) 22.313 1.785 ( -4.745 6.603 0.000) 8.131 1.835 ( -22.139 -9.494 0.000) 24.089 1.937 ( 19.262 14.248 0.000) 23.959 2.159 ( -0.161 0.480 0.000) 0.506 2.180 ( -4.600 -6.485 0.000) 7.950 2.246 ( -7.536 3.942 0.000) 8.504 2.551 ( 3.066 -2.413 0.000) 3.901 2.626 ( -2.204 -12.746 0.000) 12.936 2.748 ( 11.643 1.346 0.000) 11.721 3.047 ( -10.891 -1.939 0.000) 11.062 3.069 ( -0.550 -3.066 0.000) 3.115 3.117 ( -7.029 -7.848 0.000) 10.536 3.331 ( 0.295 -11.513 0.000) 11.517 3.349 ( -1.200 -4.495 0.000) 4.653 3.582 ( 10.058 3.455 0.000) 10.635 3.832 ( -12.842 8.387 0.000) 15.338 3.986 ( 4.203 6.920 0.000) 8.097 4.040 ( -0.970 5.433 0.000) 5.519 4.330 ( 3.764 -0.180 0.000) 3.768 4.413 ( -4.225 -2.387 0.000) 4.852 4.892 ( 3.795 -0.927 0.000) 3.906 5.002 ( -4.731 -4.931 0.000) 6.833 5.278 ( 0.751 0.589 0.000) 0.955 5.310 ( -1.651 -1.597 0.000) 2.297 5.374 ( -0.253 -10.178 0.000) 10.181 5.386 ( -3.653 -1.636 0.000) 4.002 5.526 ( -1.295 5.324 0.000) 5.480 5.526 ( 1.160 0.366 0.000) 1.216 5.720 ( 6.283 -0.427 0.000) 6.298 5.736 ( 3.038 2.604 0.000) 4.001 5.793 ( 0.440 -4.103 0.000) 4.127 5.844 ( -2.292 -9.101 0.000) 9.385 6.056 ( 0.459 -1.182 0.000) 1.268 6.131 ( -8.039 -1.075 0.000) 8.111 6.181 ( 1.633 5.222 0.000) 5.472 6.242 ( -3.206 2.721 0.000) 4.205 6.694 ( -0.405 10.163 0.000) 10.172 6.735 ( -1.748 -3.815 0.000) 4.196 6.736 ( -3.633 9.235 0.000) 9.924 6.763 ( -5.293 7.151 0.000) 8.897 6.961 ( 4.531 6.421 0.000) 7.859 7.050 ( -3.072 12.896 0.000) 13.257 7.348 ( 6.915 -6.488 0.000) 9.482 7.437 ( 1.155 -7.221 0.000) 7.312 7.582 ( 11.523 -3.530 0.000) 12.051 7.610 ( 15.252 -6.109 0.000) 16.430 7.672 ( 8.006 5.652 0.000) 9.800 7.700 ( -0.377 2.724 0.000) 2.750 7.736 ( 0.486 0.363 0.000) 0.606 7.775 ( 2.981 1.784 0.000) 3.474 7.825 ( -1.124 -0.700 0.000) 1.324 7.843 ( -4.014 -1.399 0.000) 4.251 7.954 ( -1.784 0.496 0.000) 1.851 8.044 ( -1.058 -2.361 0.000) 2.587 8.111 ( -4.511 -4.262 0.000) 6.206 8.169 ( -18.764 0.145 0.000) 18.764 8.363 ( 5.118 -2.919 0.000) 5.893 8.433 ( 1.785 4.026 0.000) 4.404 8.481 ( -2.899 -12.008 0.000) 12.353 8.520 ( -4.206 -4.147 0.000) 5.906 8.814 ( 1.423 4.770 0.000) 4.977 8.817 ( 0.899 5.372 0.000) 5.447 9.471 ( 14.077 -5.388 0.000) 15.073 9.655 ( 9.414 7.430 0.000) 11.993 9.693 ( 0.383 5.192 0.000) 5.206 9.834 ( -16.586 -13.837 0.000) 21.600 10.252 ( 5.227 9.005 0.000) 10.412 10.433 ( -8.695 8.645 0.000) 12.261 10.526 ( 7.301 2.869 0.000) 7.845 10.734 ( -11.327 -1.745 0.000) 11.461 11.404 ( 1.971 -11.061 0.000) 11.235 11.503 ( -6.854 -11.401 0.000) 13.302 11.967 ( 3.879 -11.945 0.000) 12.559 12.070 ( -6.260 -12.759 0.000) 14.212 12.294 ( 4.065 4.124 0.000) 5.791 12.347 ( -0.885 3.383 0.000) 3.496 12.641 ( 2.052 1.333 0.000) 2.447 12.668 ( -0.574 0.735 0.000) 0.933 12.813 ( 6.248 12.526 0.000) 13.998 12.899 ( -2.113 12.395 0.000) 12.574 14.280 ( 1.550 0.273 0.000) 1.574 14.315 ( -1.831 -0.526 0.000) 1.905 14.922 ( -0.768 -1.130 0.000) 1.366 14.924 ( -1.084 -0.089 0.000) 1.088 14.997 ( 1.031 -2.882 0.000) 3.061 15.006 ( 0.079 -0.954 0.000) 0.957 16.185 ( 2.732 6.931 0.000) 7.450 16.218 ( -0.568 4.216 0.000) 4.254 19.736 ( 0.586 0.075 0.000) 0.591 19.749 ( -0.613 -0.213 0.000) 0.649 21.384 ( 5.793 -13.919 0.000) 15.076 21.547 ( -9.737 -14.714 0.000) 17.644 22.075 ( 3.114 11.437 0.000) 11.853 22.109 ( -0.152 9.262 0.000) 9.263 23.715 ( 1.474 1.904 0.000) 2.408 23.740 ( -0.907 2.038 0.000) 2.231 25.490 ( 1.525 -3.008 0.000) 3.372 25.539 ( -3.199 -3.792 0.000) 4.961 25.780 ( 1.185 2.390 0.000) 2.668 25.803 ( -0.998 2.228 0.000) 2.442 26.062 ( 1.859 1.636 0.000) 2.477 26.069 ( 1.048 1.116 0.000) 1.531 26.313 ( 0.288 -1.100 0.000) 1.138 26.344 ( -2.720 -1.923 0.000) 3.332 26.595 ( 1.025 1.066 0.000) 1.479 26.604 ( 0.407 1.019 0.000) 1.097 26.707 ( -0.840 0.586 0.000) 1.024 26.719 ( -1.746 -0.165 0.000) 1.753 26.851 ( 0.988 -4.620 0.000) 4.725 26.865 ( -0.429 -4.188 0.000) 4.210 27.085 ( 2.851 4.096 0.000) 4.991 27.130 ( -1.581 3.146 0.000) 3.521 ======================= Grid point 12 (6/36) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 12.880 12.880 0.000) 18.215 1.555 ( -14.971 -14.971 0.000) 21.172 1.705 ( 18.415 18.415 0.000) 26.042 1.915 ( 2.348 2.348 0.000) 3.320 2.056 ( -2.212 -2.212 0.000) 3.128 2.102 ( 3.044 3.044 0.000) 4.305 2.275 ( 4.636 4.636 0.000) 6.557 2.290 ( -11.183 -11.183 0.000) 15.815 2.319 ( -0.159 -0.159 0.000) 0.225 2.414 ( -10.438 -10.438 0.000) 14.762 2.837 ( 7.825 7.825 0.000) 11.066 2.993 ( -1.307 -1.307 0.000) 1.849 3.015 ( -3.661 -3.661 0.000) 5.177 3.042 ( -0.992 -0.992 0.000) 1.402 3.144 ( -5.231 -5.231 0.000) 7.398 3.190 ( -8.106 -8.106 0.000) 11.463 3.751 ( 11.125 11.125 0.000) 15.733 3.916 ( -2.256 -2.256 0.000) 3.190 4.107 ( 3.881 3.881 0.000) 5.489 4.125 ( 2.058 2.058 0.000) 2.910 4.338 ( 0.963 0.963 0.000) 1.362 4.367 ( -1.928 -1.928 0.000) 2.726 4.850 ( 0.010 0.010 0.000) 0.015 4.917 ( -4.044 -4.044 0.000) 5.719 5.181 ( -4.490 -4.490 0.000) 6.350 5.220 ( -8.391 -8.391 0.000) 11.866 5.298 ( 0.710 0.710 0.000) 1.004 5.314 ( -0.771 -0.771 0.000) 1.091 5.611 ( 4.713 4.713 0.000) 6.666 5.642 ( 3.524 3.524 0.000) 4.984 5.710 ( 0.864 0.864 0.000) 1.222 5.732 ( -2.252 -2.252 0.000) 3.185 5.752 ( -1.033 -1.033 0.000) 1.461 5.771 ( -0.200 -0.200 0.000) 0.282 6.046 ( 0.692 0.692 0.000) 0.979 6.082 ( -2.716 -2.716 0.000) 3.840 6.260 ( 2.119 2.119 0.000) 2.997 6.275 ( 0.412 0.412 0.000) 0.582 6.709 ( 1.485 1.485 0.000) 2.100 6.755 ( -1.064 -1.064 0.000) 1.505 6.886 ( 8.744 8.744 0.000) 12.366 6.993 ( 1.567 1.567 0.000) 2.217 7.048 ( 5.343 5.343 0.000) 7.556 7.193 ( -5.535 -5.535 0.000) 7.828 7.286 ( 0.045 0.045 0.000) 0.064 7.316 ( -1.382 -1.382 0.000) 1.955 7.600 ( 8.362 8.362 0.000) 11.826 7.606 ( 6.513 6.513 0.000) 9.211 7.703 ( 0.054 0.054 0.000) 0.077 7.764 ( -3.497 -3.497 0.000) 4.946 7.783 ( 1.910 1.910 0.000) 2.702 7.806 ( 7.515 7.515 0.000) 10.628 7.819 ( 0.961 0.961 0.000) 1.360 7.872 ( 2.726 2.726 0.000) 3.855 7.959 ( -0.852 -0.852 0.000) 1.204 7.996 ( -5.286 -5.286 0.000) 7.475 8.028 ( -1.675 -1.675 0.000) 2.369 8.129 ( -8.532 -8.532 0.000) 12.065 8.185 ( -7.956 -7.956 0.000) 11.252 8.193 ( -9.424 -9.424 0.000) 13.328 8.497 ( 1.656 1.656 0.000) 2.342 8.504 ( 0.552 0.552 0.000) 0.781 8.893 ( 2.373 2.373 0.000) 3.356 8.898 ( 2.010 2.010 0.000) 2.842 9.436 ( 2.458 2.458 0.000) 3.476 9.567 ( -10.210 -10.210 0.000) 14.439 9.805 ( 5.024 5.024 0.000) 7.106 9.812 ( 3.769 3.769 0.000) 5.331 10.433 ( 8.828 8.828 0.000) 12.484 10.553 ( -0.380 -0.380 0.000) 0.538 10.589 ( 4.941 4.941 0.000) 6.988 10.681 ( -3.567 -3.567 0.000) 5.045 11.205 ( -5.127 -5.127 0.000) 7.250 11.269 ( -9.809 -9.809 0.000) 13.872 11.812 ( -2.371 -2.371 0.000) 3.353 11.862 ( -6.872 -6.872 0.000) 9.718 12.383 ( 3.116 3.116 0.000) 4.407 12.403 ( 1.170 1.170 0.000) 1.654 12.671 ( 1.279 1.279 0.000) 1.809 12.681 ( 0.269 0.269 0.000) 0.381 13.003 ( 5.893 5.893 0.000) 8.334 13.043 ( 2.148 2.148 0.000) 3.038 14.288 ( 0.572 0.572 0.000) 0.808 14.302 ( -0.718 -0.718 0.000) 1.015 14.899 ( -0.720 -0.720 0.000) 1.018 14.904 ( -1.197 -1.197 0.000) 1.693 14.976 ( 0.432 0.432 0.000) 0.611 14.989 ( -0.716 -0.716 0.000) 1.013 16.293 ( 2.865 2.865 0.000) 4.051 16.295 ( 2.434 2.434 0.000) 3.443 19.739 ( 0.186 0.186 0.000) 0.263 19.744 ( -0.269 -0.269 0.000) 0.380 21.230 ( -1.484 -1.484 0.000) 2.098 21.306 ( -8.471 -8.471 0.000) 11.980 22.219 ( 3.448 3.448 0.000) 4.876 22.227 ( 2.598 2.598 0.000) 3.674 23.754 ( 1.589 1.589 0.000) 2.247 23.768 ( 0.370 0.370 0.000) 0.523 25.454 ( -0.406 -0.406 0.000) 0.574 25.474 ( -2.300 -2.300 0.000) 3.253 25.816 ( 1.167 1.167 0.000) 1.651 25.827 ( 0.186 0.186 0.000) 0.263 26.096 ( 1.228 1.228 0.000) 1.736 26.096 ( 1.111 1.111 0.000) 1.571 26.291 ( -0.629 -0.629 0.000) 0.889 26.302 ( -1.701 -1.701 0.000) 2.406 26.621 ( 1.210 1.210 0.000) 1.711 26.626 ( 0.848 0.848 0.000) 1.199 26.707 ( -0.622 -0.622 0.000) 0.880 26.708 ( -0.758 -0.758 0.000) 1.072 26.794 ( -0.791 -0.791 0.000) 1.119 26.805 ( -1.703 -1.703 0.000) 2.408 27.147 ( 2.015 2.015 0.000) 2.849 27.165 ( 0.332 0.332 0.000) 0.470 ======================= Grid point 25 (7/36) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.000 0.000 29.811) 29.811 0.584 ( -0.000 0.000 29.811) 29.811 0.980 ( 0.000 0.000 49.389) 49.389 1.686 ( -0.000 -0.000 23.882) 23.882 2.348 ( 0.000 0.000 -1.172) 1.172 2.348 ( -0.000 -0.000 -1.172) 1.172 2.573 ( 0.000 0.000 9.159) 9.159 2.573 ( 0.000 0.000 9.159) 9.159 2.667 ( -0.000 0.000 3.240) 3.240 2.672 ( 0.000 0.000 -17.116) 17.116 2.762 ( -0.000 0.000 4.606) 4.606 3.061 ( 0.000 0.000 0.131) 0.131 3.061 ( 0.000 0.000 0.131) 0.131 3.327 ( 0.000 0.000 11.855) 11.855 3.390 ( 0.000 0.000 -4.884) 4.884 3.411 ( 0.000 0.000 -6.619) 6.619 3.693 ( 0.000 0.000 3.204) 3.204 3.693 ( 0.000 0.000 3.204) 3.204 3.895 ( -0.000 0.000 12.289) 12.289 3.931 ( 0.000 0.000 -6.042) 6.042 4.218 ( 0.000 -0.000 0.736) 0.736 4.523 ( 0.000 -0.000 0.871) 0.871 5.083 ( 0.000 0.000 -19.278) 19.278 5.083 ( 0.000 0.000 -19.278) 19.278 5.116 ( 0.000 0.000 -3.932) 3.932 5.198 ( 0.000 0.000 -6.683) 6.683 5.405 ( 0.000 0.000 9.237) 9.237 5.446 ( -0.000 0.000 -7.344) 7.344 5.446 ( 0.000 0.000 -7.344) 7.344 5.672 ( 0.000 0.000 -2.260) 2.260 5.672 ( -0.000 0.000 -2.260) 2.260 5.886 ( 0.000 0.000 -22.193) 22.193 5.999 ( -0.000 -0.000 6.686) 6.686 6.004 ( -0.000 0.000 6.063) 6.063 6.004 ( 0.000 0.000 6.063) 6.063 6.163 ( 0.000 0.000 4.557) 4.557 6.240 ( 0.000 0.000 -12.238) 12.238 6.609 ( 0.000 -0.000 -0.906) 0.906 6.609 ( 0.000 0.000 -0.906) 0.906 6.821 ( 0.000 0.000 -10.289) 10.289 6.830 ( 0.000 0.000 -2.113) 2.113 6.830 ( 0.000 0.000 -2.113) 2.113 7.056 ( 0.000 0.000 12.949) 12.949 7.100 ( 0.000 0.000 13.726) 13.726 7.287 ( 0.000 0.000 6.409) 6.409 7.287 ( 0.000 0.000 6.409) 6.409 7.380 ( 0.000 0.000 0.765) 0.765 7.382 ( 0.000 0.000 -0.126) 0.126 7.400 ( 0.000 -0.000 -16.599) 16.599 7.456 ( -0.000 -0.000 -1.308) 1.308 7.456 ( -0.000 0.000 -1.308) 1.308 7.656 ( 0.000 0.000 -2.172) 2.172 7.833 ( -0.000 0.000 10.131) 10.131 7.833 ( 0.000 0.000 10.131) 10.131 8.085 ( 0.000 0.000 -13.266) 13.266 8.129 ( 0.000 0.000 -3.910) 3.910 8.129 ( 0.000 0.000 -3.910) 3.910 8.146 ( 0.000 0.000 15.540) 15.540 8.319 ( 0.000 0.000 3.702) 3.702 8.319 ( 0.000 0.000 3.702) 3.702 8.656 ( 0.000 0.000 -5.827) 5.827 8.656 ( -0.000 -0.000 -5.827) 5.827 8.663 ( 0.000 0.000 -1.699) 1.699 9.176 ( 0.000 0.000 9.389) 9.389 9.242 ( -0.000 -0.000 -9.522) 9.522 9.345 ( -0.000 -0.000 5.394) 5.394 9.555 ( 0.000 0.000 1.850) 1.850 10.071 ( 0.000 0.000 -7.268) 7.268 10.071 ( 0.000 0.000 -7.268) 7.268 10.232 ( 0.000 0.000 -1.670) 1.670 10.656 ( 0.000 0.000 6.978) 6.978 10.656 ( 0.000 0.000 6.978) 6.978 11.210 ( -0.000 -0.000 -1.096) 1.096 11.572 ( 0.000 0.000 -0.820) 0.820 11.781 ( 0.000 0.000 -2.037) 2.037 11.781 ( 0.000 0.000 -2.037) 2.037 12.254 ( 0.000 0.000 -4.819) 4.819 12.372 ( 0.000 0.000 -3.232) 3.232 12.372 ( 0.000 0.000 -3.232) 3.232 12.487 ( -0.000 -0.000 -6.608) 6.608 12.666 ( -0.000 0.000 0.060) 0.060 12.671 ( -0.000 -0.000 -0.564) 0.564 14.219 ( 0.000 0.000 -1.606) 1.606 14.380 ( 0.000 0.000 0.094) 0.094 14.946 ( 0.000 0.000 1.004) 1.004 14.946 ( -0.000 0.000 1.004) 1.004 14.984 ( 0.000 -0.000 0.644) 0.644 14.984 ( 0.000 -0.000 0.644) 0.644 16.026 ( 0.000 0.000 5.176) 5.176 16.587 ( 0.000 0.000 1.052) 1.052 19.720 ( -0.000 -0.000 0.256) 0.256 19.771 ( -0.000 -0.000 0.224) 0.224 21.542 ( 0.000 0.000 -3.663) 3.663 21.542 ( 0.000 0.000 -3.663) 3.663 21.663 ( 0.000 0.000 -1.322) 1.322 21.934 ( 0.000 0.000 -4.943) 4.943 21.934 ( 0.000 0.000 -4.943) 4.943 23.564 ( -0.000 0.000 -10.460) 10.460 25.505 ( -0.000 0.000 0.130) 0.130 25.711 ( 0.000 0.000 -15.564) 15.564 25.718 ( -0.000 0.000 -0.420) 0.420 25.718 ( 0.000 0.000 -0.420) 0.420 25.793 ( -0.000 0.000 -0.451) 0.451 25.793 ( 0.000 -0.000 -0.451) 0.451 26.308 ( 0.000 0.000 -2.266) 2.266 26.465 ( 0.000 0.000 -1.016) 1.016 26.572 ( 0.000 0.000 1.315) 1.315 26.736 ( 0.000 0.000 0.600) 0.600 26.736 ( 0.000 -0.000 0.600) 0.600 26.823 ( -0.000 -0.000 19.560) 19.560 26.884 ( 0.000 0.000 0.648) 0.648 26.979 ( 0.000 0.000 5.593) 5.593 26.979 ( -0.000 -0.000 5.593) 5.593 28.410 ( -0.000 0.000 0.993) 0.993 ======================= Grid point 26 (8/36) ======================= q-point: ( 0.20 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 19.390 0.000 14.635) 24.293 0.828 ( 21.522 0.000 22.479) 31.121 1.387 ( 28.203 0.000 34.066) 44.226 1.808 ( 8.953 0.000 19.726) 21.663 2.206 ( -10.605 0.000 -3.104) 11.049 2.341 ( -4.003 0.000 2.165) 4.551 2.478 ( -4.032 0.000 3.798) 5.539 2.480 ( -6.865 0.000 9.887) 12.036 2.586 ( -13.476 0.000 5.783) 14.665 2.654 ( 5.269 0.000 10.264) 11.538 2.807 ( 7.247 0.000 -12.385) 14.349 2.960 ( -7.064 0.000 -3.395) 7.838 3.149 ( -1.945 0.000 -6.194) 6.492 3.276 ( -8.509 0.000 -1.048) 8.573 3.394 ( 4.475 0.000 10.628) 11.532 3.481 ( 5.828 0.000 -3.365) 6.730 3.658 ( -2.227 0.000 2.873) 3.635 3.734 ( -1.772 0.000 -5.036) 5.339 3.919 ( 1.965 0.000 9.334) 9.539 3.986 ( 5.035 0.000 -0.876) 5.110 4.252 ( 3.225 0.000 0.620) 3.284 4.505 ( -1.949 0.000 0.197) 1.959 4.914 ( -10.856 0.000 -6.971) 12.901 5.084 ( -2.707 0.000 -16.334) 16.557 5.117 ( -0.129 0.000 -11.755) 11.756 5.240 ( 3.195 0.000 -8.985) 9.536 5.387 ( -0.289 0.000 5.954) 5.961 5.442 ( -0.404 0.000 -4.096) 4.116 5.503 ( 3.760 0.000 -3.919) 5.431 5.608 ( -1.366 0.000 -0.519) 1.461 5.674 ( -0.634 0.000 -3.293) 3.353 5.847 ( -13.849 0.000 17.063) 21.976 5.883 ( -1.910 0.000 -18.903) 19.000 5.898 ( -7.459 0.000 6.026) 9.589 6.024 ( 2.106 0.000 5.684) 6.061 6.049 ( 2.244 0.000 4.618) 5.134 6.360 ( -5.218 0.000 10.281) 11.529 6.425 ( 7.974 0.000 -13.603) 15.768 6.575 ( -4.220 0.000 7.711) 8.790 6.661 ( -11.522 0.000 -9.091) 14.677 6.800 ( -1.085 0.000 -3.392) 3.561 6.809 ( -3.527 0.000 -2.609) 4.387 6.979 ( -2.273 0.000 -1.590) 2.774 7.007 ( -1.271 0.000 8.090) 8.189 7.055 ( 1.711 0.000 11.791) 11.914 7.326 ( 1.784 0.000 -6.505) 6.745 7.399 ( 3.706 0.000 -6.357) 7.358 7.455 ( 3.145 0.000 -1.225) 3.376 7.500 ( 7.163 0.000 -3.555) 7.997 7.549 ( 3.179 0.000 -5.283) 6.166 7.622 ( 12.639 0.000 4.300) 13.351 7.741 ( 4.448 0.000 2.956) 5.341 7.901 ( 5.899 0.000 8.118) 10.035 8.006 ( -4.740 0.000 -10.487) 11.509 8.012 ( -9.531 0.000 8.769) 12.951 8.084 ( 1.896 0.000 -4.168) 4.579 8.131 ( -0.513 0.000 1.407) 1.498 8.312 ( 2.064 0.000 -10.598) 10.797 8.360 ( 2.540 0.000 3.301) 4.165 8.370 ( 4.336 0.000 6.511) 7.822 8.633 ( -1.578 0.000 -3.693) 4.016 8.636 ( -2.127 0.000 -4.838) 5.285 8.710 ( 3.408 0.000 -0.689) 3.476 8.892 ( -10.916 0.000 7.056) 12.998 9.294 ( 11.313 0.000 6.323) 12.960 9.405 ( 6.069 0.000 4.964) 7.841 9.593 ( 3.432 0.000 1.870) 3.908 10.043 ( -2.731 0.000 -7.475) 7.958 10.284 ( 4.693 0.000 -1.424) 4.904 10.509 ( -6.590 0.000 -0.267) 6.596 10.528 ( -11.116 0.000 7.249) 13.271 11.035 ( -12.900 0.000 -1.185) 12.954 11.491 ( 27.028 0.000 -26.387) 37.773 11.547 ( 16.863 0.000 -22.557) 28.163 11.736 ( -4.215 0.000 -1.947) 4.643 11.918 ( 10.395 0.000 -4.085) 11.169 12.253 ( -0.677 0.000 -3.332) 3.400 12.327 ( -3.686 0.000 -6.613) 7.571 12.447 ( 6.090 0.000 -2.710) 6.666 12.528 ( 3.213 0.000 -5.470) 6.344 12.658 ( -0.732 0.000 -0.515) 0.895 12.668 ( -0.484 0.000 -0.604) 0.774 14.228 ( 0.895 0.000 -1.713) 1.933 14.346 ( -2.417 0.000 -0.718) 2.522 14.938 ( -0.657 0.000 0.969) 1.171 14.963 ( -0.860 0.000 0.009) 0.860 14.993 ( 0.763 0.000 0.222) 0.795 14.994 ( 1.745 0.000 -1.421) 2.251 16.069 ( 4.004 0.000 5.654) 6.928 16.407 ( -8.698 0.000 11.135) 14.129 19.725 ( 0.431 0.000 0.207) 0.479 19.765 ( -0.499 0.000 0.180) 0.530 21.578 ( 3.403 0.000 -3.978) 5.235 21.663 ( 2.273 0.000 -4.001) 4.602 21.898 ( -2.878 0.000 -4.991) 5.761 21.907 ( -2.500 0.000 -4.507) 5.154 22.670 ( 53.222 0.000 -55.170) 76.657 23.552 ( -1.351 0.000 -12.281) 12.356 25.495 ( -0.417 0.000 -0.831) 0.929 25.617 ( -4.385 0.000 -6.939) 8.209 25.725 ( 0.591 0.000 -0.388) 0.707 25.784 ( -0.775 0.000 -0.433) 0.888 25.813 ( 4.451 0.000 -8.552) 9.641 25.843 ( 3.683 0.000 -4.506) 5.820 26.297 ( -0.637 0.000 -2.009) 2.108 26.427 ( -3.344 0.000 -0.915) 3.467 26.582 ( 0.978 0.000 1.505) 1.795 26.712 ( -2.259 0.000 2.656) 3.487 26.769 ( 2.638 0.000 -1.099) 2.858 26.833 ( 0.910 0.000 13.363) 13.394 26.871 ( -0.269 0.000 1.844) 1.863 26.963 ( -1.539 0.000 6.894) 7.064 27.054 ( 6.063 0.000 8.864) 10.739 27.870 ( -30.529 0.000 30.697) 43.293 ======================= Grid point 27 (9/36) ======================= q-point: ( 0.40 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 24.570 0.000 4.347) 24.951 1.321 ( 22.217 0.000 15.625) 27.161 1.784 ( -11.176 0.000 2.558) 11.465 1.877 ( 12.471 0.000 16.293) 20.518 2.035 ( -16.779 0.000 7.960) 18.572 2.121 ( 0.533 0.000 7.363) 7.383 2.344 ( -3.946 0.000 11.833) 12.474 2.386 ( -4.483 0.000 7.820) 9.014 2.551 ( 6.136 0.000 -1.375) 6.289 2.720 ( -9.763 0.000 -1.630) 9.898 2.814 ( 10.371 0.000 5.310) 11.652 2.958 ( -1.061 0.000 -9.702) 9.760 3.110 ( 0.468 0.000 -3.182) 3.216 3.171 ( -2.172 0.000 -1.186) 2.474 3.408 ( -3.541 0.000 3.122) 4.721 3.454 ( -5.940 0.000 -3.692) 6.994 3.650 ( -1.354 0.000 0.134) 1.361 3.659 ( 0.156 0.000 4.113) 4.116 3.986 ( 4.582 0.000 7.221) 8.552 4.049 ( -0.263 0.000 5.447) 5.454 4.335 ( 4.762 0.000 -0.182) 4.766 4.436 ( -4.774 0.000 -0.673) 4.821 4.826 ( 3.010 0.000 -4.905) 5.755 4.962 ( -8.210 0.000 -9.660) 12.678 5.154 ( 3.938 0.000 -11.966) 12.597 5.242 ( -3.278 0.000 -11.925) 12.367 5.403 ( 1.808 0.000 7.700) 7.909 5.438 ( -0.811 0.000 4.991) 5.057 5.556 ( 1.986 0.000 -3.099) 3.681 5.620 ( -4.491 0.000 -5.491) 7.093 5.652 ( 4.336 0.000 -0.495) 4.364 5.721 ( -2.074 0.000 7.246) 7.537 5.821 ( -0.019 0.000 -4.019) 4.019 5.844 ( -1.609 0.000 -14.958) 15.044 6.088 ( 3.810 0.000 3.423) 5.122 6.103 ( 5.964 0.000 5.551) 8.147 6.256 ( -7.472 0.000 9.233) 11.877 6.269 ( -12.561 0.000 5.279) 13.625 6.535 ( 1.080 0.000 -6.006) 6.102 6.600 ( -0.840 0.000 -6.870) 6.922 6.706 ( -3.461 0.000 7.434) 8.200 6.730 ( -3.615 0.000 0.166) 3.619 7.008 ( 1.089 0.000 8.448) 8.518 7.047 ( -2.099 0.000 9.852) 10.073 7.203 ( 15.867 0.000 -18.102) 24.071 7.404 ( -3.685 0.000 -10.981) 11.583 7.420 ( 6.247 0.000 -14.106) 15.427 7.513 ( -0.272 0.000 -10.133) 10.137 7.629 ( 6.462 0.000 1.899) 6.736 7.634 ( 5.532 0.000 -2.611) 6.117 7.774 ( -5.412 0.000 -4.875) 7.284 7.788 ( -6.283 0.000 -1.945) 6.577 7.886 ( 5.856 0.000 8.878) 10.635 7.922 ( 0.919 0.000 3.202) 3.331 8.028 ( 4.889 0.000 2.482) 5.483 8.093 ( -1.678 0.000 -1.726) 2.407 8.119 ( 0.879 0.000 8.160) 8.207 8.222 ( -7.387 0.000 -0.618) 7.413 8.421 ( 4.012 0.000 1.968) 4.469 8.454 ( 3.867 0.000 6.345) 7.430 8.556 ( -5.840 0.000 -1.418) 6.010 8.568 ( -4.341 0.000 -2.985) 5.268 8.760 ( 1.337 0.000 0.865) 1.593 8.778 ( -1.510 0.000 3.266) 3.598 9.565 ( 7.638 0.000 2.757) 8.121 9.576 ( 11.167 0.000 -0.860) 11.200 9.688 ( 8.600 0.000 4.193) 9.568 9.946 ( -8.868 0.000 -5.886) 10.644 10.235 ( -7.357 0.000 6.552) 9.852 10.302 ( -10.967 0.000 1.882) 11.127 10.490 ( 9.991 0.000 -0.262) 9.994 10.746 ( -14.371 0.000 -0.634) 14.385 11.528 ( 3.276 0.000 -0.860) 3.387 11.628 ( -5.890 0.000 -1.519) 6.083 12.023 ( 12.708 0.000 -17.191) 21.378 12.118 ( 8.381 0.000 -10.289) 13.271 12.195 ( -5.514 0.000 -3.522) 6.542 12.244 ( -4.559 0.000 -11.430) 12.306 12.567 ( 5.078 0.000 -1.780) 5.381 12.592 ( 2.814 0.000 -4.184) 5.042 12.637 ( -1.466 0.000 -2.196) 2.641 12.643 ( -2.267 0.000 -0.865) 2.426 14.255 ( 1.769 0.000 -1.916) 2.608 14.297 ( -2.332 0.000 -1.818) 2.957 14.928 ( -0.094 0.000 0.731) 0.737 14.939 ( -1.075 0.000 0.500) 1.185 15.010 ( 0.744 0.000 -0.615) 0.966 15.016 ( 0.284 0.000 -1.564) 1.590 16.169 ( 5.454 0.000 6.932) 8.820 16.278 ( -5.350 0.000 9.007) 10.476 19.737 ( 0.717 0.000 0.125) 0.728 19.752 ( -0.758 0.000 0.113) 0.766 21.666 ( 4.763 0.000 -5.108) 6.985 21.713 ( 1.600 0.000 -5.559) 5.785 21.826 ( -2.968 0.000 -2.857) 4.120 21.843 ( -3.327 0.000 -3.208) 4.622 23.305 ( 16.165 0.000 -34.289) 37.908 23.495 ( -4.914 0.000 -18.874) 19.504 25.501 ( 1.170 0.000 -3.170) 3.379 25.543 ( -2.926 0.000 -5.189) 5.957 25.741 ( 0.994 0.000 -0.316) 1.043 25.763 ( -1.157 0.000 -0.339) 1.206 25.885 ( 2.365 0.000 -8.783) 9.096 25.898 ( 1.210 0.000 -7.686) 7.780 26.301 ( 1.307 0.000 -1.560) 2.035 26.352 ( -3.569 0.000 -1.006) 3.708 26.612 ( 1.959 0.000 2.036) 2.826 26.659 ( -2.657 0.000 2.813) 3.870 26.819 ( 1.955 0.000 -2.077) 2.853 26.842 ( -0.352 0.000 0.794) 0.869 26.885 ( 1.600 0.000 9.919) 10.047 26.924 ( -2.086 0.000 9.513) 9.739 27.204 ( 8.918 0.000 15.154) 17.583 27.433 ( -14.772 0.000 24.625) 28.716 ======================= Grid point 31 (10/36) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 11.581 11.581 20.102) 25.929 0.956 ( 17.823 17.823 9.201) 26.832 1.688 ( 21.553 21.553 24.814) 39.304 1.882 ( 5.627 5.627 16.815) 18.603 2.209 ( -3.780 -3.780 -0.939) 5.428 2.289 ( -2.138 -2.138 -2.100) 3.682 2.337 ( -6.058 -6.058 5.880) 10.391 2.385 ( -15.960 -15.960 6.007) 23.356 2.596 ( 0.763 0.763 8.766) 8.832 2.622 ( 1.655 1.655 9.302) 9.591 2.820 ( -8.598 -8.598 -1.885) 12.305 2.898 ( 6.109 6.109 -10.925) 13.929 3.176 ( -1.871 -1.871 -3.364) 4.280 3.234 ( -5.054 -5.054 0.034) 7.147 3.370 ( -7.136 -7.136 0.657) 10.113 3.415 ( -2.169 -2.169 -1.334) 3.345 3.566 ( 1.702 1.702 9.873) 10.162 3.774 ( -2.874 -2.874 -8.986) 9.862 3.922 ( 5.732 5.732 1.696) 8.282 4.178 ( 9.143 9.143 9.785) 16.215 4.269 ( 1.707 1.707 0.213) 2.423 4.482 ( -2.144 -2.144 0.140) 3.035 4.878 ( -4.276 -4.276 -7.763) 9.841 4.984 ( -6.202 -6.202 -8.301) 12.077 5.107 ( -0.360 -0.360 -15.228) 15.236 5.303 ( 4.293 4.293 -6.972) 9.245 5.410 ( 1.531 1.531 5.298) 5.723 5.438 ( -2.066 -2.066 -5.475) 6.205 5.449 ( -3.456 -3.456 -3.115) 5.795 5.500 ( 0.419 0.419 -2.169) 2.248 5.611 ( -6.116 -6.116 -4.260) 9.642 5.738 ( -2.139 -2.139 10.411) 10.841 5.892 ( -2.411 -2.411 9.034) 9.656 6.013 ( 0.901 0.901 0.577) 1.398 6.066 ( 4.327 4.327 2.936) 6.787 6.156 ( 6.369 6.369 -6.491) 11.103 6.328 ( -3.060 -3.060 11.961) 12.720 6.368 ( -6.642 -6.642 1.693) 9.544 6.499 ( 0.371 0.371 -15.009) 15.019 6.734 ( 3.213 3.213 -9.642) 10.659 6.740 ( -7.390 -7.390 8.378) 13.395 6.862 ( 1.244 1.244 -8.603) 8.781 6.869 ( 1.862 1.862 -1.952) 3.277 7.049 ( -0.790 -0.790 7.283) 7.368 7.229 ( -2.298 -2.298 -10.144) 10.652 7.325 ( 7.617 7.617 3.479) 11.320 7.429 ( 6.175 6.175 8.927) 12.488 7.456 ( 1.331 1.331 -5.407) 5.725 7.490 ( 2.691 2.691 -0.526) 3.842 7.572 ( 1.342 1.342 -10.423) 10.595 7.634 ( 4.991 4.991 -0.004) 7.059 7.784 ( 0.898 0.898 3.925) 4.125 7.837 ( -0.202 -0.202 4.017) 4.027 7.965 ( -5.239 -5.239 -6.026) 9.551 8.045 ( 0.268 0.268 10.481) 10.487 8.083 ( -1.936 -1.936 2.758) 3.887 8.135 ( 3.564 3.564 -5.498) 7.458 8.253 ( -5.510 -5.510 -12.251) 14.519 8.278 ( -2.073 -2.073 3.720) 4.736 8.533 ( 6.064 6.064 7.578) 11.444 8.536 ( -5.107 -5.107 -3.535) 8.041 8.677 ( -1.393 -1.393 -0.951) 2.187 8.745 ( 3.133 3.133 -1.499) 4.678 8.853 ( -2.667 -2.667 5.466) 6.641 9.315 ( 5.470 5.470 5.801) 9.670 9.456 ( 5.026 5.026 1.953) 7.371 9.660 ( 6.291 6.291 3.692) 9.632 10.109 ( 2.116 2.116 -7.667) 8.231 10.201 ( -14.213 -14.213 1.647) 20.167 10.357 ( 3.464 3.464 -0.830) 4.969 10.645 ( -0.622 -0.622 5.832) 5.898 10.940 ( -8.551 -8.551 -0.685) 12.112 11.439 ( -5.227 -5.227 -1.136) 7.479 11.632 ( -7.162 -7.162 -1.875) 10.300 11.693 ( 10.716 10.716 -28.111) 31.936 12.056 ( 9.409 9.409 -7.218) 15.138 12.183 ( -8.103 -8.103 -3.630) 12.021 12.290 ( 1.862 1.862 -4.152) 4.917 12.549 ( 2.222 2.222 -5.003) 5.909 12.583 ( 7.445 7.445 -6.225) 12.231 12.650 ( -0.065 -0.065 -2.056) 2.058 12.766 ( 6.095 6.095 -4.761) 9.847 14.235 ( 0.728 0.728 -1.812) 2.083 14.327 ( -1.606 -1.606 -1.323) 2.628 14.940 ( -0.992 -0.992 0.025) 1.402 14.958 ( -1.183 -1.183 -1.287) 2.110 14.970 ( 0.210 0.210 1.378) 1.409 14.999 ( 0.498 0.498 0.221) 0.738 16.109 ( 2.941 2.941 4.001) 5.771 16.405 ( 0.044 0.044 11.224) 11.224 19.728 ( 0.274 0.274 0.126) 0.408 19.761 ( -0.392 -0.392 0.174) 0.581 21.341 ( -4.585 -4.585 -1.513) 6.659 21.715 ( -9.845 -9.845 -4.098) 14.514 21.921 ( 6.928 6.928 -4.963) 10.983 22.042 ( 4.949 4.949 -3.280) 7.730 23.021 ( 23.974 23.974 -51.100) 61.325 23.547 ( -0.695 -0.695 -13.927) 13.962 25.473 ( -1.375 -1.375 -0.986) 2.181 25.569 ( -3.361 -3.361 -5.142) 7.002 25.755 ( 1.585 1.585 -0.161) 2.248 25.810 ( 0.645 0.645 -0.707) 1.154 25.842 ( 2.638 2.638 -9.184) 9.913 25.853 ( 2.034 2.034 -7.245) 7.795 26.287 ( -0.702 -0.702 -2.042) 2.271 26.398 ( -2.652 -2.652 -0.765) 3.828 26.588 ( 0.667 0.667 1.642) 1.893 26.705 ( -0.918 -0.918 1.940) 2.334 26.766 ( -0.245 -0.245 0.701) 0.782 26.822 ( -0.640 -0.640 11.475) 11.511 26.881 ( 1.410 1.410 -3.117) 3.700 27.008 ( 1.421 1.421 13.478) 13.627 27.057 ( 2.248 2.248 9.484) 10.002 27.666 ( -14.495 -14.495 29.594) 36.000 ======================= Grid point 32 (11/36) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 25.636 -0.771 12.027) 28.327 1.374 ( 19.466 12.796 5.346) 23.900 1.811 ( -18.683 2.437 2.778) 19.045 1.920 ( -14.810 -1.649 7.463) 16.666 2.068 ( 9.749 6.558 11.564) 16.486 2.168 ( 0.599 1.123 5.247) 5.399 2.259 ( -1.545 -8.708 6.305) 10.861 2.331 ( -1.495 -0.463 7.256) 7.423 2.531 ( -0.815 -5.504 -1.004) 5.653 2.666 ( -2.183 -5.797 3.532) 7.130 2.798 ( 8.643 0.903 4.423) 9.751 2.997 ( 1.583 0.688 -6.014) 6.257 3.042 ( -7.205 -3.636 -1.434) 8.197 3.114 ( -6.598 -5.994 0.004) 8.914 3.235 ( -3.053 -5.893 -2.115) 6.966 3.435 ( 1.495 -12.725 0.953) 12.848 3.632 ( 4.418 7.358 5.633) 10.265 3.730 ( -3.172 3.115 -8.339) 9.450 3.936 ( -2.695 2.333 4.601) 5.821 4.292 ( 2.784 10.565 9.724) 14.626 4.314 ( 1.486 1.336 1.876) 2.741 4.431 ( -2.109 -0.385 1.614) 2.683 4.845 ( 1.518 -0.028 -4.124) 4.395 4.899 ( -0.911 -3.934 -8.758) 9.644 5.132 ( 0.925 -4.309 -12.351) 13.114 5.288 ( -5.922 -8.561 -11.643) 15.617 5.365 ( -0.023 4.111 -4.655) 6.211 5.428 ( -0.195 0.889 8.526) 8.574 5.480 ( -1.247 2.980 3.953) 5.105 5.497 ( 2.853 -7.103 -4.983) 9.133 5.594 ( 2.543 -4.905 -4.065) 6.860 5.753 ( 1.325 3.947 1.536) 4.438 5.841 ( -0.090 4.874 8.776) 10.039 6.031 ( -0.918 -0.634 3.149) 3.341 6.105 ( 1.031 1.382 1.234) 2.121 6.173 ( -3.350 6.341 0.305) 7.179 6.244 ( -2.057 1.545 5.909) 6.444 6.305 ( -0.597 1.110 6.606) 6.726 6.465 ( -0.443 -2.341 -11.731) 11.971 6.565 ( -7.723 -1.128 3.892) 8.722 6.801 ( -2.825 5.798 -5.164) 8.262 6.822 ( 1.889 9.190 -8.050) 12.362 6.957 ( -0.192 -0.263 4.828) 4.839 7.106 ( 8.616 -2.489 -5.099) 10.316 7.260 ( 2.746 -8.654 -13.918) 16.618 7.345 ( 2.117 13.198 5.516) 14.460 7.470 ( -0.773 1.901 -8.617) 8.858 7.544 ( 1.220 -0.967 -7.528) 7.687 7.598 ( 2.034 1.713 -5.161) 5.806 7.651 ( 5.911 0.675 -1.908) 6.248 7.726 ( -0.047 -1.509 -4.335) 4.590 7.781 ( -0.250 -1.585 -1.317) 2.076 7.841 ( -3.193 -4.029 -0.229) 5.146 7.916 ( 2.877 -1.216 6.068) 6.824 7.978 ( -0.105 1.743 7.601) 7.799 8.108 ( 0.197 -0.955 5.223) 5.314 8.127 ( -2.064 -6.988 -3.807) 8.221 8.189 ( 0.682 4.392 0.075) 4.445 8.300 ( 1.915 -11.289 1.532) 11.552 8.409 ( -5.644 -3.371 1.792) 6.814 8.577 ( -5.177 -4.270 2.897) 7.309 8.611 ( 1.281 5.673 6.021) 8.371 8.799 ( 1.448 4.079 -0.960) 4.434 8.833 ( 0.161 3.759 1.069) 3.912 9.511 ( 13.063 -4.764 3.797) 14.414 9.566 ( 3.885 2.119 -4.214) 6.111 9.782 ( -2.779 4.919 4.728) 7.367 9.882 ( -7.964 -7.768 4.789) 12.112 10.157 ( 2.370 5.047 -7.238) 9.137 10.476 ( 2.671 6.150 1.160) 6.805 10.547 ( -1.564 5.940 3.218) 6.935 10.731 ( -11.249 -1.496 -0.379) 11.355 11.394 ( 1.683 -11.127 -0.958) 11.295 11.489 ( -6.409 -11.319 -1.407) 13.084 11.878 ( 7.857 -8.882 -10.490) 15.832 12.028 ( -7.300 -11.589 -4.650) 14.465 12.217 ( 5.972 6.953 -6.530) 11.254 12.296 ( -1.701 4.584 -4.911) 6.930 12.603 ( 2.659 1.248 -3.896) 4.879 12.641 ( -1.012 0.604 -2.773) 3.013 12.695 ( 3.011 8.677 -10.012) 13.587 12.847 ( 1.767 12.158 -4.023) 12.927 14.257 ( 1.417 0.216 -1.992) 2.454 14.291 ( -1.835 -0.589 -1.958) 2.747 14.916 ( -0.870 -1.064 -0.110) 1.379 14.929 ( -0.779 -1.310 0.110) 1.528 14.991 ( 0.679 -0.818 0.167) 1.076 15.009 ( 0.339 -0.525 0.206) 0.658 16.157 ( 1.377 0.649 3.079) 3.435 16.410 ( 0.230 8.883 11.157) 14.263 19.735 ( 0.353 -0.170 -0.097) 0.404 19.752 ( -0.423 -0.027 0.263) 0.499 21.361 ( 4.818 -12.472 -2.191) 13.549 21.523 ( -8.627 -14.268 -2.563) 16.869 21.997 ( 1.626 11.173 -6.338) 12.948 22.102 ( 1.245 10.071 -2.313) 10.408 23.376 ( 11.003 5.834 -32.098) 34.430 23.510 ( -3.435 1.202 -19.654) 19.988 25.458 ( -0.106 -3.145 -3.127) 4.436 25.513 ( -1.787 -2.213 -2.770) 3.971 25.778 ( 0.885 2.664 -0.735) 2.902 25.802 ( -0.795 2.577 -0.201) 2.704 25.886 ( 1.416 0.679 -10.117) 10.238 25.906 ( 1.761 0.628 -8.516) 8.719 26.283 ( 0.439 -1.572 -2.063) 2.631 26.339 ( -2.547 -1.197 -0.470) 2.854 26.607 ( 0.913 -0.265 1.857) 2.087 26.676 ( -1.402 1.345 2.385) 3.076 26.766 ( 0.176 -2.659 -0.237) 2.675 26.818 ( 0.030 -2.955 8.563) 9.059 26.908 ( 0.866 2.848 -5.016) 5.833 26.997 ( -0.765 4.442 16.036) 16.657 27.148 ( 4.506 -4.151 18.227) 19.229 27.429 ( -7.645 -0.883 19.223) 20.706 ======================= Grid point 37 (12/36) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 8.887 8.887 8.965) 15.438 1.684 ( -10.849 -10.849 12.278) 19.652 1.728 ( 18.620 18.620 0.834) 26.346 1.975 ( -0.394 -0.394 2.477) 2.539 2.060 ( -2.465 -2.465 0.027) 3.487 2.127 ( 1.545 1.545 2.661) 3.443 2.265 ( -8.654 -8.654 -2.337) 12.459 2.324 ( 1.703 1.703 4.955) 5.509 2.346 ( -0.804 -0.804 6.701) 6.796 2.466 ( -11.433 -11.433 6.090) 17.278 2.890 ( 6.115 6.115 4.604) 9.797 2.940 ( -0.840 -0.840 -4.161) 4.327 3.023 ( -3.796 -3.796 1.109) 5.482 3.043 ( 0.180 0.180 -0.507) 0.568 3.166 ( -3.432 -3.432 1.602) 5.111 3.193 ( -7.213 -7.213 0.024) 10.201 3.784 ( 2.458 2.458 -11.861) 12.359 3.809 ( 9.408 9.408 5.765) 14.501 3.970 ( -2.556 -2.556 3.100) 4.761 4.280 ( -0.798 -0.798 -3.094) 3.293 4.426 ( -0.010 -0.010 3.381) 3.381 4.512 ( 6.082 6.082 19.828) 21.613 4.786 ( -3.400 -3.400 -5.163) 7.055 4.872 ( 1.853 1.853 -5.759) 6.327 5.001 ( -3.785 -3.785 -12.160) 13.286 5.092 ( -10.202 -10.202 -7.725) 16.366 5.441 ( 1.588 1.588 7.002) 7.353 5.449 ( 0.935 0.935 9.957) 10.045 5.468 ( 2.005 2.005 -10.613) 10.986 5.521 ( 0.282 0.282 -3.167) 3.192 5.613 ( 4.114 4.114 -6.346) 8.609 5.822 ( 3.741 3.741 5.640) 7.733 5.900 ( 0.554 0.554 10.781) 10.810 6.014 ( -1.732 -1.732 3.970) 4.665 6.071 ( -2.985 -2.985 8.551) 9.536 6.106 ( -4.632 -4.632 3.101) 7.247 6.271 ( 0.367 0.367 8.129) 8.145 6.365 ( 0.797 0.797 4.755) 4.887 6.454 ( 1.518 1.518 -12.309) 12.495 6.683 ( 8.971 8.971 -13.577) 18.582 6.888 ( -0.027 -0.027 -10.824) 10.824 6.988 ( 1.681 1.681 6.749) 7.155 6.991 ( 1.827 1.827 -6.318) 6.826 7.031 ( 2.261 2.261 -11.460) 11.898 7.087 ( -5.480 -5.480 -12.152) 14.413 7.384 ( -5.722 -5.722 -7.984) 11.368 7.515 ( 1.651 1.651 1.628) 2.846 7.670 ( 4.554 4.554 0.453) 6.456 7.671 ( 3.859 3.859 -10.116) 11.494 7.703 ( 5.985 5.985 -2.736) 8.896 7.712 ( 1.544 1.544 -4.987) 5.445 7.784 ( 3.313 3.313 1.385) 4.886 7.816 ( -1.126 -1.126 -4.270) 4.557 7.888 ( 0.087 0.087 7.321) 7.322 7.956 ( -6.287 -6.287 -12.099) 15.015 8.028 ( -3.786 -3.786 3.310) 6.295 8.069 ( -7.298 -7.298 1.754) 10.469 8.085 ( 2.409 2.409 15.635) 16.002 8.276 ( 2.550 2.550 -0.887) 3.714 8.342 ( -3.202 -3.202 9.138) 10.199 8.423 ( -8.038 -8.038 7.273) 13.496 8.681 ( 1.534 1.534 6.333) 6.695 8.877 ( 2.471 2.471 -1.791) 3.927 8.889 ( 1.367 1.367 -1.017) 2.185 9.480 ( 2.249 2.249 4.735) 5.705 9.605 ( -9.847 -9.847 4.174) 14.538 9.624 ( 2.341 2.341 -8.881) 9.478 9.984 ( 5.244 5.244 7.714) 10.701 10.294 ( 6.203 6.203 -9.561) 12.975 10.578 ( 4.724 4.724 -0.980) 6.752 10.645 ( 2.026 2.026 5.303) 6.028 10.684 ( -3.113 -3.113 0.115) 4.404 11.193 ( -5.284 -5.284 -1.207) 7.570 11.255 ( -9.753 -9.753 -1.357) 13.860 11.777 ( -0.711 -0.711 -3.780) 3.911 11.839 ( -6.509 -6.509 -2.391) 9.511 12.329 ( 3.329 3.329 -5.730) 7.416 12.363 ( 1.534 1.534 -3.758) 4.339 12.633 ( 1.431 1.431 -3.830) 4.332 12.649 ( -0.058 -0.058 -3.316) 3.317 12.824 ( 3.367 3.367 -14.251) 15.026 13.017 ( 4.265 4.265 -4.298) 7.406 14.264 ( 0.493 0.493 -2.100) 2.213 14.277 ( -0.706 -0.706 -2.170) 2.389 14.895 ( -0.741 -0.741 -0.221) 1.072 14.898 ( -1.029 -1.029 -0.350) 1.496 14.990 ( 0.399 0.399 1.274) 1.393 15.000 ( -0.410 -0.410 0.953) 1.116 16.181 ( 1.009 1.009 0.022) 1.427 16.548 ( 3.831 3.831 12.666) 13.776 19.732 ( -0.102 -0.102 -0.393) 0.419 19.751 ( -0.015 -0.015 0.449) 0.450 21.222 ( -1.398 -1.398 -0.797) 2.132 21.292 ( -7.914 -7.914 -1.325) 11.271 22.140 ( 3.347 3.347 -5.779) 7.470 22.231 ( 2.992 2.992 -1.833) 4.612 23.484 ( 3.961 3.961 -26.649) 27.231 23.525 ( -0.266 -0.266 -22.084) 22.087 25.409 ( -1.359 -1.359 -3.246) 3.772 25.478 ( -0.985 -0.985 -0.856) 1.635 25.819 ( 1.126 1.126 -0.319) 1.624 25.829 ( 0.218 0.218 -0.623) 0.696 25.918 ( 1.031 1.031 -10.303) 10.405 25.919 ( 1.030 1.030 -10.196) 10.299 26.251 ( -1.168 -1.168 -2.627) 3.103 26.315 ( -0.815 -0.815 0.239) 1.176 26.605 ( 0.025 0.025 1.288) 1.289 26.702 ( 0.942 0.942 1.968) 2.377 26.729 ( -0.803 -0.803 1.044) 1.543 26.769 ( -1.641 -1.641 6.023) 6.455 26.952 ( 1.228 1.228 -6.533) 6.760 27.068 ( 1.061 1.061 21.858) 21.909 27.086 ( -0.548 -0.548 20.890) 20.905 27.400 ( -1.353 -1.353 11.815) 11.969 ======================= Grid point 50 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -0.000 -0.000 28.047) 28.047 1.146 ( 0.000 0.000 28.047) 28.047 1.883 ( -0.000 0.000 43.085) 43.085 2.221 ( 0.000 0.000 28.347) 28.347 2.331 ( 0.000 0.000 -17.482) 17.482 2.347 ( 0.000 0.000 0.243) 0.243 2.347 ( -0.000 -0.000 0.243) 0.243 2.749 ( 0.000 0.000 8.018) 8.018 2.749 ( 0.000 0.000 8.018) 8.018 2.752 ( 0.000 0.000 5.274) 5.274 2.886 ( 0.000 0.000 7.894) 7.894 3.085 ( 0.000 0.000 2.911) 2.911 3.085 ( 0.000 0.000 2.911) 2.911 3.264 ( 0.000 0.000 -7.391) 7.391 3.311 ( 0.000 0.000 -3.086) 3.086 3.522 ( 0.000 0.000 7.918) 7.918 3.760 ( 0.000 0.000 2.812) 2.812 3.760 ( 0.000 0.000 2.812) 2.812 3.774 ( 0.000 0.000 -9.426) 9.426 4.182 ( 0.000 0.000 16.879) 16.879 4.246 ( -0.000 0.000 2.443) 2.443 4.545 ( -0.000 0.000 1.362) 1.362 4.687 ( 0.000 0.000 -19.399) 19.399 4.687 ( 0.000 0.000 -19.399) 19.399 5.000 ( 0.000 0.000 -8.172) 8.172 5.045 ( 0.000 0.000 -8.566) 8.566 5.341 ( 0.000 0.000 -3.807) 3.807 5.341 ( 0.000 0.000 -3.807) 3.807 5.435 ( 0.000 -0.000 -22.704) 22.704 5.554 ( 0.000 0.000 -9.163) 9.163 5.554 ( 0.000 0.000 -9.163) 9.163 5.601 ( 0.000 0.000 8.333) 8.333 6.030 ( 0.000 0.000 -7.345) 7.345 6.074 ( 0.000 0.000 1.366) 1.366 6.074 ( 0.000 0.000 1.366) 1.366 6.149 ( 0.000 -0.000 8.352) 8.352 6.292 ( -0.000 0.000 8.448) 8.448 6.496 ( 0.000 0.000 -5.463) 5.463 6.496 ( 0.000 0.000 -5.463) 5.463 6.569 ( 0.000 0.000 -15.142) 15.142 6.880 ( 0.000 0.000 -0.766) 0.766 6.880 ( 0.000 0.000 -0.766) 0.766 6.992 ( 0.000 0.000 -17.240) 17.240 7.306 ( -0.000 0.000 12.390) 12.390 7.308 ( -0.000 0.000 4.224) 4.224 7.308 ( -0.000 0.000 4.224) 4.224 7.326 ( 0.000 0.000 -8.271) 8.271 7.371 ( 0.000 0.000 -1.287) 1.287 7.438 ( 0.000 0.000 12.602) 12.602 7.576 ( 0.000 0.000 4.810) 4.810 7.576 ( 0.000 0.000 4.810) 4.810 7.603 ( -0.000 0.000 -2.949) 2.949 7.834 ( 0.000 0.000 -9.854) 9.854 7.980 ( 0.000 0.000 3.642) 3.642 7.980 ( -0.000 -0.000 3.642) 3.642 8.120 ( 0.000 -0.000 6.043) 6.043 8.120 ( 0.000 0.000 6.043) 6.043 8.368 ( 0.000 0.000 0.195) 0.195 8.368 ( -0.000 0.000 0.195) 0.195 8.435 ( -0.000 -0.000 14.150) 14.150 8.525 ( 0.000 0.000 -5.818) 5.818 8.525 ( 0.000 0.000 -5.818) 5.818 8.607 ( 0.000 0.000 -4.320) 4.320 8.982 ( 0.000 0.000 -16.885) 16.885 9.367 ( -0.000 -0.000 9.480) 9.480 9.509 ( -0.000 -0.000 11.595) 11.595 9.602 ( -0.000 0.000 2.776) 2.776 9.915 ( 0.000 0.000 -8.453) 8.453 9.915 ( -0.000 -0.000 -8.453) 8.453 10.185 ( -0.000 0.000 -3.139) 3.139 10.800 ( 0.000 0.000 7.277) 7.277 10.800 ( 0.000 0.000 7.277) 7.277 11.181 ( 0.000 0.000 -1.816) 1.816 11.551 ( 0.000 0.000 -1.290) 1.290 11.731 ( 0.000 0.000 -2.954) 2.954 11.731 ( 0.000 -0.000 -2.954) 2.954 12.136 ( 0.000 0.000 -6.846) 6.846 12.286 ( 0.000 0.000 -5.512) 5.512 12.286 ( -0.000 0.000 -5.512) 5.512 12.300 ( -0.000 -0.000 -12.475) 12.475 12.655 ( 0.000 0.000 -1.063) 1.063 12.667 ( 0.000 0.000 0.010) 0.010 14.186 ( 0.000 -0.000 -1.546) 1.546 14.382 ( 0.000 0.000 0.058) 0.058 14.972 ( 0.000 0.000 1.599) 1.599 14.972 ( 0.000 0.000 1.599) 1.599 15.002 ( 0.000 0.000 1.082) 1.082 15.002 ( 0.000 0.000 1.082) 1.082 16.146 ( -0.000 0.000 6.572) 6.572 16.614 ( -0.000 -0.000 1.576) 1.576 19.727 ( 0.000 0.000 0.443) 0.443 19.777 ( -0.000 -0.000 0.489) 0.489 21.454 ( 0.000 0.000 -5.026) 5.026 21.454 ( -0.000 -0.000 -5.026) 5.026 21.628 ( -0.000 -0.000 -2.163) 2.163 21.801 ( 0.000 0.000 -8.366) 8.366 21.801 ( 0.000 0.000 -8.366) 8.366 23.284 ( -0.000 0.000 -17.572) 17.572 25.447 ( 0.000 0.000 -10.847) 10.847 25.508 ( 0.000 0.000 0.216) 0.216 25.709 ( 0.000 0.000 -0.434) 0.434 25.709 ( 0.000 0.000 -0.434) 0.434 25.774 ( -0.000 -0.000 -1.417) 1.417 25.774 ( 0.000 0.000 -1.417) 1.417 26.251 ( 0.000 0.000 -3.423) 3.423 26.444 ( 0.000 0.000 -1.005) 1.005 26.607 ( -0.000 -0.000 2.112) 2.112 26.787 ( 0.000 -0.000 4.616) 4.616 26.787 ( 0.000 -0.000 4.616) 4.616 26.899 ( 0.000 0.000 0.846) 0.846 27.092 ( 0.000 -0.000 5.528) 5.528 27.092 ( 0.000 0.000 5.528) 5.528 27.200 ( -0.000 0.000 18.175) 18.175 28.435 ( 0.000 0.000 1.452) 1.452 ======================= Grid point 51 (14/36) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 1.205 0.000 23.105) 23.136 1.299 ( 14.523 0.000 24.821) 28.758 2.078 ( 14.669 0.000 35.011) 37.960 2.100 ( -13.085 0.000 -1.878) 13.219 2.309 ( 6.143 0.000 20.865) 21.751 2.373 ( 1.293 0.000 1.096) 1.695 2.523 ( 8.033 0.000 -7.923) 11.283 2.584 ( -9.036 0.000 6.405) 11.076 2.716 ( -2.185 0.000 7.720) 8.023 2.737 ( -11.600 0.000 9.470) 14.975 2.845 ( 3.960 0.000 8.028) 8.952 2.911 ( -13.769 0.000 -2.389) 13.975 3.072 ( -1.511 0.000 -0.938) 1.779 3.247 ( -2.605 0.000 -1.456) 2.985 3.440 ( 7.630 0.000 -0.398) 7.641 3.539 ( -0.677 0.000 3.523) 3.587 3.646 ( -1.133 0.000 -2.275) 2.542 3.722 ( -2.356 0.000 3.197) 3.971 3.977 ( 9.800 0.000 0.074) 9.800 4.113 ( -4.194 0.000 9.306) 10.207 4.270 ( 2.193 0.000 1.219) 2.509 4.508 ( -3.392 0.000 -0.196) 3.398 4.690 ( 0.542 0.000 -13.869) 13.879 4.765 ( 4.178 0.000 -13.888) 14.503 4.941 ( -4.222 0.000 -6.891) 8.082 5.032 ( -1.073 0.000 -10.811) 10.864 5.356 ( 1.634 0.000 -4.565) 4.849 5.382 ( 3.058 0.000 -1.894) 3.597 5.393 ( 1.056 0.000 -18.386) 18.416 5.552 ( -0.808 0.000 -9.417) 9.451 5.593 ( 4.283 0.000 -4.655) 6.326 5.679 ( 0.396 0.000 7.216) 7.227 5.989 ( -6.831 0.000 3.205) 7.545 6.062 ( 3.671 0.000 -2.980) 4.729 6.115 ( -13.522 0.000 10.016) 16.827 6.146 ( -2.057 0.000 4.597) 5.036 6.184 ( 8.945 0.000 -7.360) 11.583 6.446 ( -2.065 0.000 -2.306) 3.095 6.545 ( 4.907 0.000 -8.974) 10.228 6.579 ( -0.930 0.000 -8.997) 9.045 6.703 ( -11.509 0.000 5.396) 12.712 6.767 ( -6.739 0.000 -3.010) 7.380 6.994 ( -4.247 0.000 -2.743) 5.056 7.102 ( -4.760 0.000 -3.661) 6.005 7.129 ( -4.116 0.000 1.154) 4.275 7.293 ( -1.721 0.000 -6.467) 6.692 7.339 ( -4.471 0.000 12.448) 13.227 7.392 ( -4.242 0.000 -1.415) 4.472 7.530 ( 5.543 0.000 2.153) 5.947 7.546 ( 10.974 0.000 6.491) 12.750 7.681 ( 5.420 0.000 -2.174) 5.840 7.736 ( 2.557 0.000 -2.218) 3.385 7.889 ( 4.900 0.000 -2.846) 5.666 8.017 ( 1.988 0.000 5.930) 6.254 8.022 ( 1.524 0.000 -3.828) 4.120 8.163 ( -1.093 0.000 -1.159) 1.593 8.169 ( 3.073 0.000 5.652) 6.434 8.196 ( -9.525 0.000 3.755) 10.238 8.396 ( -1.929 0.000 -0.364) 1.963 8.477 ( 4.951 0.000 4.394) 6.620 8.530 ( 2.723 0.000 -6.808) 7.333 8.566 ( 0.884 0.000 0.100) 0.890 8.698 ( 5.962 0.000 -0.119) 5.963 8.905 ( -4.597 0.000 -5.372) 7.070 9.431 ( 6.189 0.000 7.426) 9.667 9.555 ( 4.330 0.000 10.415) 11.280 9.641 ( 4.283 0.000 2.918) 5.182 9.893 ( -1.867 0.000 -7.519) 7.747 10.242 ( 5.443 0.000 -2.863) 6.150 10.402 ( 16.522 0.000 -13.025) 21.039 10.670 ( -11.409 0.000 6.822) 13.293 10.901 ( 20.226 0.000 -10.337) 22.715 11.025 ( -11.615 0.000 -2.436) 11.867 11.505 ( -2.447 0.000 -1.091) 2.679 11.687 ( -3.963 0.000 -2.881) 4.900 11.856 ( 9.516 0.000 -3.176) 10.032 12.122 ( -4.871 0.000 -10.542) 11.613 12.201 ( -2.429 0.000 -5.314) 5.843 12.374 ( 7.148 0.000 -4.680) 8.544 12.381 ( 4.611 0.000 -9.150) 10.246 12.646 ( -2.049 0.000 -0.718) 2.171 12.650 ( -0.725 0.000 -1.263) 1.456 14.193 ( 0.723 0.000 -1.643) 1.795 14.339 ( -3.535 0.000 -0.161) 3.539 14.963 ( -0.866 0.000 1.550) 1.776 14.972 ( -0.548 0.000 0.956) 1.102 14.998 ( 0.059 0.000 0.970) 0.971 15.002 ( 0.172 0.000 0.725) 0.745 16.197 ( 4.713 0.000 6.825) 8.294 16.552 ( -5.002 0.000 4.759) 6.904 19.730 ( 0.326 0.000 0.369) 0.492 19.771 ( -0.605 0.000 0.406) 0.729 21.483 ( 2.708 0.000 -5.395) 6.036 21.561 ( 2.707 0.000 -6.219) 6.783 21.753 ( -0.021 0.000 -9.358) 9.358 21.784 ( -1.601 0.000 -7.879) 8.040 22.024 ( 32.765 0.000 -17.772) 37.274 23.234 ( -5.176 0.000 -19.327) 20.008 25.435 ( -0.945 0.000 -9.130) 9.179 25.480 ( -2.250 0.000 -0.744) 2.370 25.715 ( 0.528 0.000 -0.527) 0.746 25.737 ( 2.448 0.000 -1.333) 2.788 25.767 ( -0.673 0.000 -1.315) 1.477 25.798 ( 1.755 0.000 -1.397) 2.243 26.247 ( -0.063 0.000 -3.039) 3.040 26.408 ( -3.300 0.000 -0.986) 3.444 26.622 ( 1.475 0.000 2.401) 2.818 26.778 ( -1.308 0.000 4.868) 5.041 26.797 ( 0.894 0.000 3.915) 4.016 26.869 ( -2.107 0.000 0.940) 2.307 27.076 ( -0.454 0.000 7.471) 7.485 27.090 ( -0.161 0.000 5.868) 5.870 27.305 ( 8.708 0.000 15.840) 18.076 28.214 ( -18.278 0.000 9.680) 20.683 ======================= Grid point 52 (15/36) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 18.304 0.000 7.321) 19.713 1.640 ( 6.553 0.000 13.399) 14.916 1.811 ( -4.175 0.000 3.844) 5.676 2.182 ( -20.877 0.000 11.053) 23.623 2.333 ( 9.141 0.000 23.597) 25.305 2.421 ( 2.146 0.000 19.815) 19.931 2.514 ( 3.657 0.000 -0.566) 3.700 2.561 ( -2.127 0.000 8.369) 8.635 2.590 ( -2.947 0.000 10.104) 10.525 2.656 ( -9.645 0.000 -4.962) 10.847 2.776 ( 7.196 0.000 -5.437) 9.019 2.880 ( -1.823 0.000 0.517) 1.895 3.080 ( 3.403 0.000 0.873) 3.513 3.169 ( -4.515 0.000 0.949) 4.613 3.461 ( -2.559 0.000 5.281) 5.868 3.475 ( -3.728 0.000 5.008) 6.243 3.687 ( 3.091 0.000 2.049) 3.709 3.725 ( 0.191 0.000 2.336) 2.344 4.094 ( 2.354 0.000 2.547) 3.469 4.112 ( 2.682 0.000 0.757) 2.787 4.329 ( 3.675 0.000 -0.374) 3.694 4.420 ( -5.015 0.000 -0.756) 5.071 4.719 ( 2.525 0.000 -6.101) 6.603 4.778 ( -2.348 0.000 -7.568) 7.924 4.916 ( 2.381 0.000 -11.134) 11.386 4.991 ( -3.444 0.000 -12.966) 13.416 5.410 ( 3.522 0.000 -6.226) 7.153 5.432 ( 1.697 0.000 -4.599) 4.902 5.448 ( 1.950 0.000 -12.916) 13.063 5.500 ( -4.007 0.000 -6.274) 7.444 5.656 ( 4.063 0.000 1.297) 4.265 5.731 ( 5.903 0.000 6.719) 8.944 5.827 ( -10.242 0.000 1.800) 10.399 5.872 ( -8.793 0.000 7.764) 11.730 6.127 ( 2.784 0.000 -1.033) 2.969 6.172 ( 6.780 0.000 -0.914) 6.841 6.233 ( -3.814 0.000 -3.475) 5.159 6.349 ( -8.659 0.000 1.576) 8.802 6.582 ( 2.188 0.000 1.841) 2.859 6.599 ( -1.217 0.000 -7.929) 8.021 6.623 ( 2.926 0.000 0.597) 2.987 6.776 ( -6.594 0.000 8.046) 10.403 6.896 ( 12.672 0.000 -7.445) 14.697 7.068 ( -0.175 0.000 -8.256) 8.258 7.117 ( -0.843 0.000 -12.350) 12.379 7.215 ( -9.100 0.000 -12.666) 15.596 7.307 ( 1.164 0.000 10.840) 10.902 7.341 ( -1.613 0.000 3.601) 3.946 7.583 ( 3.123 0.000 -3.082) 4.388 7.688 ( -2.218 0.000 -3.522) 4.162 7.724 ( 2.814 0.000 2.761) 3.942 7.767 ( 0.127 0.000 3.751) 3.753 7.968 ( 2.004 0.000 -2.965) 3.578 7.997 ( -1.732 0.000 0.980) 1.990 8.062 ( 2.404 0.000 -1.986) 3.118 8.084 ( -1.525 0.000 4.071) 4.347 8.155 ( 1.754 0.000 -0.553) 1.839 8.206 ( -0.920 0.000 0.006) 0.920 8.421 ( 3.197 0.000 -0.701) 3.273 8.474 ( -1.998 0.000 -2.268) 3.023 8.580 ( 1.495 0.000 4.096) 4.360 8.605 ( 0.988 0.000 3.680) 3.810 8.781 ( 2.410 0.000 0.942) 2.588 8.826 ( -2.970 0.000 0.640) 3.038 9.571 ( 6.277 0.000 0.186) 6.280 9.635 ( 1.160 0.000 3.304) 3.502 9.781 ( 8.458 0.000 5.405) 10.038 9.867 ( -0.327 0.000 -0.884) 0.943 10.329 ( -2.926 0.000 2.416) 3.794 10.353 ( -8.070 0.000 3.155) 8.665 10.500 ( 3.766 0.000 1.753) 4.154 10.729 ( -14.415 0.000 -1.029) 14.452 11.473 ( 13.253 0.000 -15.253) 20.207 11.544 ( 15.927 0.000 -12.931) 20.515 11.589 ( -5.335 0.000 -2.562) 5.918 11.918 ( -14.385 0.000 -17.983) 23.028 12.039 ( 7.847 0.000 -3.180) 8.467 12.157 ( -3.718 0.000 -2.908) 4.720 12.485 ( 5.185 0.000 -6.608) 8.399 12.514 ( 5.604 0.000 -3.534) 6.625 12.588 ( -3.346 0.000 -2.798) 4.362 12.615 ( -2.894 0.000 -1.930) 3.479 14.218 ( 1.799 0.000 -1.680) 2.461 14.267 ( -3.131 0.000 -1.127) 3.327 14.947 ( -0.427 0.000 1.138) 1.215 14.952 ( -0.877 0.000 0.870) 1.235 15.005 ( 0.357 0.000 0.400) 0.536 15.007 ( 0.175 0.000 0.393) 0.430 16.315 ( 6.412 0.000 7.228) 9.662 16.440 ( -5.913 0.000 7.024) 9.181 19.740 ( 0.651 0.000 0.256) 0.700 19.756 ( -0.819 0.000 0.270) 0.863 21.550 ( 3.436 0.000 -6.376) 7.243 21.591 ( 0.009 0.000 -6.582) 6.582 21.728 ( -0.839 0.000 -7.042) 7.092 21.744 ( -1.994 0.000 -6.812) 7.098 22.666 ( 26.242 0.000 -28.305) 38.598 23.056 ( -13.180 0.000 -24.119) 27.485 25.422 ( -0.026 0.000 -6.035) 6.035 25.438 ( -1.587 0.000 -3.043) 3.432 25.730 ( 0.882 0.000 -0.779) 1.177 25.749 ( -1.007 0.000 -1.075) 1.473 25.790 ( 2.375 0.000 -2.071) 3.151 25.818 ( -0.138 0.000 -1.784) 1.790 26.265 ( 2.093 0.000 -2.132) 2.988 26.329 ( -3.995 0.000 -1.288) 4.198 26.665 ( 2.750 0.000 3.191) 4.213 26.728 ( -3.242 0.000 4.277) 5.367 26.818 ( 1.087 0.000 2.614) 2.831 26.839 ( -1.016 0.000 1.537) 1.843 27.077 ( 0.369 0.000 7.256) 7.266 27.085 ( -0.362 0.000 6.585) 6.595 27.525 ( 13.020 0.000 16.157) 20.750 27.834 ( -17.647 0.000 16.012) 23.829 ======================= Grid point 56 (16/36) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 7.041 7.041 17.864) 20.452 1.264 ( 6.283 6.283 23.316) 24.951 2.140 ( -5.823 -5.823 2.255) 8.538 2.164 ( -2.149 -2.149 -4.876) 5.745 2.225 ( 9.858 9.858 28.302) 31.549 2.401 ( 3.582 3.582 18.733) 19.405 2.456 ( -7.174 -7.174 5.981) 11.777 2.545 ( -15.055 -15.055 8.936) 23.091 2.654 ( 6.505 6.505 -6.266) 11.131 2.789 ( -9.948 -9.948 2.891) 14.363 2.814 ( 3.111 3.111 6.383) 7.752 2.834 ( 2.217 2.217 7.220) 7.871 3.107 ( -2.046 -2.046 -2.202) 3.637 3.225 ( -1.833 -1.833 -0.882) 2.738 3.399 ( -1.018 -1.018 0.463) 1.513 3.405 ( -9.003 -9.003 2.809) 13.039 3.624 ( -4.299 -4.299 -5.185) 7.991 3.749 ( 3.516 3.516 8.308) 9.683 3.960 ( 4.747 4.747 1.915) 6.981 4.275 ( 0.515 0.515 0.209) 0.757 4.356 ( 11.788 11.788 7.514) 18.285 4.488 ( -1.563 -1.563 0.457) 2.257 4.663 ( -0.970 -0.970 -10.487) 10.576 4.795 ( 2.080 2.080 -15.901) 16.171 4.874 ( -4.273 -4.273 -4.590) 7.589 5.111 ( 3.266 3.266 -10.463) 11.437 5.308 ( -2.462 -2.462 -8.727) 9.395 5.333 ( -6.139 -6.139 -7.441) 11.434 5.366 ( 0.679 0.679 -5.855) 5.933 5.467 ( 3.342 3.342 -9.953) 11.018 5.658 ( 0.223 0.223 11.078) 11.083 5.831 ( 5.795 5.795 -5.387) 9.807 6.003 ( 0.317 0.317 3.123) 3.155 6.029 ( -4.497 -4.497 6.679) 9.222 6.091 ( 1.837 1.837 2.183) 3.393 6.193 ( 1.500 1.500 5.081) 5.507 6.209 ( 2.632 2.632 -10.768) 11.393 6.348 ( -1.944 -1.944 -4.156) 4.983 6.530 ( -2.180 -2.180 -14.617) 14.939 6.590 ( -2.150 -2.150 12.526) 12.889 6.700 ( 3.430 3.430 -6.836) 8.382 6.818 ( -1.326 -1.326 3.355) 3.844 6.915 ( -5.179 -5.179 -13.939) 15.746 7.060 ( -4.533 -4.533 7.000) 9.492 7.066 ( -2.830 -2.830 -2.666) 4.809 7.206 ( -1.666 -1.666 -1.266) 2.675 7.374 ( -0.635 -0.635 -8.802) 8.848 7.456 ( 0.614 0.614 -7.582) 7.632 7.580 ( 3.752 3.752 7.752) 9.394 7.597 ( 2.719 2.719 7.470) 8.402 7.615 ( 2.903 2.903 2.557) 4.836 7.808 ( -0.253 -0.253 -6.957) 6.966 7.894 ( -1.004 -1.004 -3.448) 3.729 7.939 ( 0.204 0.204 8.573) 8.578 7.986 ( -3.486 -3.486 -3.925) 6.301 8.168 ( 0.049 0.049 2.766) 2.767 8.186 ( 2.891 2.891 4.404) 6.009 8.251 ( -0.747 -0.747 9.915) 9.972 8.338 ( -0.242 -0.242 3.443) 3.460 8.410 ( -2.568 -2.568 -8.766) 9.489 8.585 ( 3.135 3.135 -4.891) 6.602 8.665 ( 2.923 2.923 3.114) 5.176 8.713 ( 2.796 2.796 -1.708) 4.307 8.884 ( -1.896 -1.896 -2.435) 3.622 9.435 ( 1.910 1.910 5.224) 5.881 9.546 ( 1.246 1.246 7.753) 7.951 9.756 ( 9.094 9.094 6.236) 14.294 9.945 ( 1.527 1.527 -8.605) 8.871 10.222 ( -6.428 -6.428 -0.412) 9.101 10.347 ( 0.565 0.565 0.056) 0.801 10.757 ( -1.808 -1.808 5.264) 5.853 10.919 ( -6.907 -6.907 -1.694) 9.914 11.104 ( 20.713 20.713 -24.782) 38.369 11.424 ( -5.479 -5.479 -1.479) 7.889 11.584 ( -6.945 -6.945 -2.925) 10.248 11.971 ( 7.793 7.793 -3.274) 11.497 12.078 ( -7.590 -7.590 -7.326) 12.995 12.176 ( 1.712 1.712 -7.277) 7.670 12.417 ( 3.257 3.257 -8.087) 9.307 12.456 ( 4.987 4.987 -6.138) 9.349 12.605 ( -1.753 -1.753 -2.445) 3.482 12.711 ( 3.495 3.495 -2.048) 5.350 14.198 ( 0.539 0.539 -1.764) 1.922 14.309 ( -2.486 -2.486 -0.554) 3.560 14.949 ( -1.377 -1.377 0.780) 2.098 14.954 ( -1.351 -1.351 0.691) 2.031 14.999 ( 0.357 0.357 1.578) 1.657 15.009 ( 0.549 0.549 0.814) 1.124 16.226 ( 2.406 2.406 6.945) 7.734 16.563 ( 0.925 0.925 5.317) 5.476 19.731 ( 0.107 0.107 0.275) 0.314 19.766 ( -0.422 -0.422 0.351) 0.692 21.302 ( -3.836 -3.836 -2.276) 5.884 21.606 ( -8.034 -8.034 -6.768) 13.225 21.801 ( 5.354 5.354 -7.035) 10.335 21.947 ( 6.028 6.028 -6.327) 10.616 22.234 ( 24.010 24.010 -29.772) 45.159 23.193 ( -4.214 -4.214 -21.016) 21.844 25.413 ( -1.709 -1.709 -6.489) 6.924 25.467 ( -1.156 -1.156 -2.313) 2.833 25.727 ( 0.451 0.451 -2.723) 2.796 25.741 ( 0.859 0.859 -1.234) 1.731 25.782 ( 0.888 0.888 -1.564) 2.006 25.813 ( 1.606 1.606 -0.105) 2.274 26.240 ( -0.460 -0.460 -2.773) 2.848 26.380 ( -2.564 -2.564 -1.040) 3.772 26.634 ( 1.198 1.198 2.728) 3.212 26.759 ( -1.132 -1.132 4.414) 4.696 26.805 ( -0.493 -0.493 3.425) 3.495 26.866 ( 0.143 0.143 1.205) 1.222 26.992 ( -2.872 -2.872 6.677) 7.815 27.203 ( 4.379 4.379 5.634) 8.371 27.336 ( 4.339 4.339 17.427) 18.476 28.062 ( -13.036 -13.036 13.121) 22.628 ======================= Grid point 57 (17/36) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 16.611 9.800 6.211) 20.262 1.593 ( 18.035 -3.765 16.206) 24.537 1.827 ( -18.500 4.783 -1.162) 19.144 2.089 ( -18.639 -6.853 8.701) 21.681 2.280 ( 3.073 -7.849 6.208) 10.469 2.335 ( -1.721 -11.776 7.547) 14.092 2.445 ( 1.555 -2.372 13.927) 14.212 2.479 ( 1.553 -3.874 6.177) 7.455 2.600 ( -2.333 -0.624 12.689) 12.916 2.738 ( -0.494 4.156 1.598) 4.480 2.846 ( 3.023 3.400 -1.810) 4.896 2.897 ( -0.503 1.409 -0.204) 1.510 3.046 ( 0.383 -3.248 2.878) 4.357 3.129 ( -6.290 -3.201 1.887) 7.306 3.269 ( -4.180 -8.478 5.799) 11.089 3.435 ( 2.899 -11.263 0.652) 11.648 3.583 ( -0.328 -1.330 -4.076) 4.300 3.802 ( 1.352 7.937 8.230) 11.513 4.038 ( 1.618 1.217 4.710) 5.126 4.284 ( 0.139 -2.636 -0.388) 2.668 4.443 ( -0.687 11.396 1.801) 11.557 4.474 ( 0.282 8.408 1.132) 8.488 4.719 ( -1.337 -3.107 -8.314) 8.976 4.778 ( 6.013 2.952 -3.602) 7.606 4.891 ( 2.639 -2.386 -10.875) 11.442 5.045 ( -7.753 -1.949 -11.047) 13.636 5.254 ( -0.849 1.627 -5.329) 5.636 5.349 ( 2.641 -11.167 -10.003) 15.223 5.417 ( 2.957 -0.656 -7.515) 8.103 5.537 ( 2.271 4.851 -2.503) 5.912 5.710 ( 4.978 -0.413 11.039) 12.116 5.817 ( -3.120 7.951 3.903) 9.390 5.953 ( -1.770 5.155 1.990) 5.802 6.002 ( -5.439 9.681 0.232) 11.106 6.125 ( 0.893 1.513 -0.022) 1.757 6.158 ( 2.682 1.754 -0.801) 3.303 6.200 ( -2.927 -0.998 -6.775) 7.447 6.350 ( -3.414 -0.604 1.555) 3.799 6.555 ( 0.845 -4.177 -5.120) 6.662 6.574 ( 3.773 0.844 3.814) 5.431 6.734 ( -1.127 6.320 -4.048) 7.589 6.780 ( -3.559 -2.119 7.059) 8.185 6.905 ( 9.012 -0.540 -7.690) 11.859 6.968 ( -0.784 -6.062 -5.172) 8.006 7.055 ( -1.252 -7.949 0.959) 8.104 7.190 ( -2.808 4.636 -12.849) 13.945 7.287 ( -5.751 2.806 -14.166) 15.544 7.497 ( 2.403 1.550 -2.941) 4.102 7.585 ( 1.893 2.899 4.247) 5.480 7.657 ( -1.200 -1.485 -3.184) 3.712 7.699 ( 3.481 -2.944 5.060) 6.811 7.765 ( -2.988 -7.729 -8.831) 12.110 7.805 ( -3.318 1.337 2.784) 4.533 7.950 ( 0.664 -6.778 -1.362) 6.945 8.048 ( 5.089 -0.686 4.419) 6.775 8.125 ( -2.526 2.784 7.885) 8.735 8.187 ( -2.790 1.341 1.517) 3.448 8.287 ( 4.698 0.885 4.202) 6.365 8.339 ( -1.448 -1.411 0.031) 2.022 8.457 ( 5.910 -1.789 2.835) 6.795 8.572 ( -4.311 -0.275 -1.837) 4.695 8.685 ( 0.453 4.566 1.396) 4.796 8.786 ( 2.885 0.661 -0.550) 3.010 8.840 ( -2.074 0.982 -0.879) 2.458 9.489 ( 1.976 -2.500 -2.382) 3.979 9.642 ( 8.414 -2.520 8.202) 12.017 9.852 ( -7.056 4.562 0.652) 8.428 9.987 ( 5.968 8.178 4.947) 11.268 10.053 ( -3.916 -10.972 -0.400) 11.657 10.469 ( 8.948 3.641 -0.942) 9.706 10.623 ( -7.629 7.588 3.616) 11.351 10.719 ( -11.023 -1.011 -0.779) 11.097 11.369 ( 1.047 -11.476 -1.592) 11.633 11.449 ( -4.403 -10.082 -3.185) 11.453 11.561 ( 18.339 2.882 -19.321) 26.794 11.875 ( -12.326 -4.475 -11.173) 17.228 12.113 ( 5.559 5.248 -3.849) 8.559 12.186 ( -1.408 3.453 -5.471) 6.621 12.492 ( 3.428 1.367 -7.623) 8.470 12.523 ( 1.470 0.580 -6.328) 6.523 12.570 ( -1.798 0.548 -4.352) 4.741 12.771 ( 1.835 9.415 -3.781) 10.310 14.217 ( 1.333 -0.056 -1.896) 2.319 14.257 ( -2.338 -0.897 -1.357) 2.848 14.921 ( -0.922 -1.566 0.604) 1.915 14.933 ( -0.595 -2.050 0.471) 2.186 15.006 ( 0.205 0.691 1.217) 1.415 15.019 ( 0.333 0.359 0.897) 1.022 16.269 ( 1.326 -1.544 7.253) 7.533 16.580 ( 0.544 9.287 6.014) 11.078 19.734 ( 0.138 -0.460 0.096) 0.490 19.757 ( -0.326 0.093 0.295) 0.450 21.310 ( 3.183 -9.528 -2.806) 10.430 21.453 ( -6.468 -12.340 -4.374) 14.603 21.855 ( 1.046 11.559 -7.956) 14.071 22.011 ( 1.412 11.160 -6.917) 13.205 22.730 ( 21.029 6.102 -30.943) 37.907 23.047 ( -10.862 -1.054 -25.675) 27.898 25.384 ( -0.860 -2.404 -4.066) 4.801 25.446 ( -0.652 -0.157 -3.568) 3.631 25.727 ( -0.097 0.434 -3.113) 3.144 25.760 ( 0.426 -1.026 -3.741) 3.903 25.803 ( 1.007 2.830 0.221) 3.012 25.842 ( 0.793 1.546 -0.261) 1.757 26.241 ( 0.654 -1.985 -2.128) 2.983 26.322 ( -2.491 -0.772 -1.304) 2.915 26.667 ( 1.811 0.190 3.858) 4.266 26.730 ( -1.764 0.231 3.562) 3.981 26.783 ( -0.771 -1.793 2.030) 2.816 26.875 ( 0.426 1.956 1.861) 2.733 26.960 ( -0.563 -4.776 6.246) 7.883 27.239 ( 0.340 8.385 8.019) 11.607 27.499 ( 10.387 -2.088 17.003) 20.033 27.777 ( -13.499 -5.367 15.331) 21.120 ======================= Grid point 62 (18/36) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 4.971 4.971 15.343) 16.877 1.709 ( 14.057 14.057 -2.095) 19.989 1.920 ( -3.053 -3.053 -3.496) 5.555 1.967 ( -6.712 -6.712 11.261) 14.727 2.061 ( -3.856 -3.856 -0.102) 5.455 2.169 ( -1.179 -1.179 1.063) 1.977 2.257 ( -11.346 -11.346 3.702) 16.467 2.406 ( -8.318 -8.318 2.313) 11.989 2.626 ( 2.993 2.993 19.115) 19.578 2.689 ( -2.562 -2.562 14.951) 15.384 2.875 ( 0.800 0.800 -1.372) 1.778 2.976 ( 3.811 3.811 2.824) 6.085 3.014 ( 0.871 0.871 -1.331) 1.813 3.075 ( -5.011 -5.011 5.112) 8.738 3.197 ( -4.807 -4.807 1.632) 6.991 3.202 ( -2.432 -2.432 2.209) 4.088 3.636 ( 3.016 3.016 -3.191) 5.327 3.951 ( 6.757 6.757 7.995) 12.459 4.059 ( -1.285 -1.285 5.172) 5.482 4.245 ( -1.032 -1.032 -0.063) 1.461 4.485 ( 0.441 0.441 2.754) 2.824 4.664 ( -0.160 -0.160 -8.813) 8.816 4.696 ( 1.834 1.834 -7.056) 7.517 4.741 ( -2.705 -2.705 -3.860) 5.435 4.869 ( 3.167 3.167 0.835) 4.555 5.003 ( -4.543 -4.543 -1.657) 6.636 5.187 ( -1.164 -1.164 -13.100) 13.203 5.392 ( 3.685 3.685 -3.551) 6.307 5.418 ( 2.378 2.378 -12.747) 13.184 5.676 ( 5.914 5.914 5.510) 10.015 5.714 ( 1.903 1.903 13.635) 13.898 5.896 ( 0.861 0.861 4.329) 4.497 5.984 ( -0.569 -0.569 -3.500) 3.592 5.994 ( -2.753 -2.753 -1.046) 4.031 6.239 ( 1.305 1.305 5.036) 5.364 6.244 ( 2.617 2.617 4.532) 5.851 6.285 ( 0.161 0.161 -2.532) 2.542 6.324 ( 6.045 6.045 -5.603) 10.222 6.469 ( -4.578 -4.578 6.559) 9.217 6.595 ( 1.872 1.872 -13.978) 14.227 6.638 ( -4.403 -4.403 -3.321) 7.057 6.848 ( -3.697 -3.697 5.820) 7.824 6.852 ( 2.297 2.297 -3.426) 4.721 6.894 ( 2.180 2.180 -5.482) 6.290 7.006 ( -2.689 -2.689 -6.025) 7.125 7.299 ( -3.359 -3.359 -2.245) 5.254 7.317 ( 3.261 3.261 -15.181) 15.866 7.388 ( 1.327 1.327 -18.763) 18.857 7.602 ( -3.891 -3.891 -4.491) 7.103 7.613 ( -4.434 -4.434 -13.479) 14.867 7.706 ( 2.697 2.697 2.859) 4.766 7.744 ( 0.330 0.330 -0.817) 0.941 7.822 ( 2.991 2.991 3.229) 5.322 7.896 ( 3.646 3.646 5.068) 7.230 8.024 ( -1.034 -1.034 6.262) 6.431 8.102 ( -6.546 -6.546 2.489) 9.587 8.152 ( -2.757 -2.757 8.175) 9.057 8.316 ( 1.862 1.862 3.071) 4.045 8.359 ( 3.995 3.995 11.011) 12.376 8.459 ( 0.802 0.802 2.686) 2.916 8.519 ( -4.536 -4.536 1.780) 6.658 8.745 ( 1.156 1.156 0.496) 1.709 8.822 ( 2.308 2.308 -3.834) 5.036 8.850 ( -0.225 -0.225 -3.191) 3.207 9.477 ( 0.364 0.364 -5.706) 5.730 9.626 ( 1.699 1.699 9.732) 10.024 9.734 ( -8.769 -8.769 9.015) 15.331 9.994 ( 1.407 1.407 -9.059) 9.275 10.218 ( 9.046 9.046 4.628) 13.604 10.557 ( 4.745 4.745 -1.108) 6.801 10.681 ( -2.628 -2.628 -0.427) 3.741 10.722 ( 1.533 1.533 2.547) 3.345 11.161 ( -5.646 -5.646 -2.073) 8.249 11.219 ( -9.629 -9.629 -2.287) 13.808 11.657 ( 5.528 5.528 -8.702) 11.698 11.770 ( -5.532 -5.532 -4.762) 9.158 12.184 ( 1.679 1.679 -8.002) 8.347 12.262 ( 2.591 2.591 -6.932) 7.841 12.532 ( 1.820 1.820 -6.283) 6.790 12.537 ( 0.791 0.791 -10.535) 10.595 12.573 ( -0.544 -0.544 -6.591) 6.636 12.915 ( 3.934 3.934 -5.603) 7.896 14.218 ( 0.143 0.143 -2.330) 2.338 14.239 ( -0.690 -0.690 -1.619) 1.890 14.896 ( -0.823 -0.823 0.387) 1.227 14.897 ( -0.947 -0.947 0.344) 1.383 15.018 ( 0.358 0.358 1.516) 1.598 15.022 ( 0.020 0.020 1.315) 1.316 16.260 ( 0.093 0.093 6.777) 6.778 16.727 ( 4.181 4.181 5.450) 8.041 19.727 ( -0.238 -0.238 -0.094) 0.349 19.758 ( 0.019 0.019 0.271) 0.272 21.203 ( -1.157 -1.157 -1.031) 1.935 21.260 ( -6.413 -6.413 -1.885) 9.263 22.013 ( 3.947 3.947 -7.028) 8.975 22.156 ( 3.335 3.335 -5.656) 7.364 22.881 ( 7.590 7.590 -32.427) 34.158 23.000 ( -3.980 -3.980 -29.353) 29.888 25.346 ( -1.075 -1.075 -3.003) 3.366 25.438 ( -0.330 -0.330 -2.925) 2.962 25.738 ( 0.106 0.106 -5.013) 5.015 25.742 ( -0.253 -0.253 -4.837) 4.851 25.857 ( 1.774 1.774 0.729) 2.612 25.868 ( 0.822 0.822 0.953) 1.503 26.203 ( -1.314 -1.314 -2.173) 2.859 26.304 ( -0.642 -0.642 -1.335) 1.614 26.671 ( 0.163 0.163 5.113) 5.118 26.737 ( 0.466 0.466 2.092) 2.194 26.755 ( -0.976 -0.976 1.637) 2.141 26.893 ( -1.751 -1.751 6.194) 6.671 26.904 ( 0.768 0.768 1.783) 2.088 27.396 ( 5.037 5.037 8.562) 11.138 27.479 ( 2.150 2.150 19.052) 19.293 27.637 ( -7.688 -7.688 13.624) 17.431 ======================= Grid point 75 (19/36) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 0.000 0.000 24.376) 24.376 1.657 ( 0.000 0.000 24.376) 24.376 2.015 ( 0.000 0.000 -14.715) 14.715 2.334 ( 0.000 0.000 -1.730) 1.730 2.334 ( 0.000 0.000 -1.730) 1.730 2.604 ( -0.000 -0.000 29.502) 29.502 2.670 ( 0.000 0.000 15.289) 15.289 2.858 ( -0.000 0.000 3.222) 3.222 2.858 ( -0.000 -0.000 3.222) 3.222 2.868 ( 0.000 0.000 7.542) 7.542 3.051 ( -0.000 0.000 8.620) 8.620 3.168 ( 0.000 0.000 -2.399) 2.399 3.180 ( 0.000 0.000 6.185) 6.185 3.180 ( 0.000 0.000 6.185) 6.185 3.270 ( -0.000 0.000 -1.254) 1.254 3.624 ( -0.000 -0.000 -3.366) 3.366 3.628 ( 0.000 0.000 3.059) 3.059 3.765 ( 0.000 -0.000 -2.785) 2.785 3.765 ( 0.000 0.000 -2.785) 2.785 4.320 ( 0.000 0.000 5.246) 5.246 4.393 ( 0.000 0.000 -10.241) 10.241 4.393 ( 0.000 -0.000 -10.241) 10.241 4.535 ( 0.000 0.000 19.296) 19.296 4.569 ( -0.000 0.000 0.782) 0.782 4.808 ( 0.000 -0.000 -10.661) 10.661 4.880 ( 0.000 0.000 -8.293) 8.293 5.058 ( 0.000 0.000 -15.610) 15.610 5.236 ( -0.000 0.000 -9.311) 9.311 5.236 ( 0.000 0.000 -9.311) 9.311 5.419 ( 0.000 0.000 -1.444) 1.444 5.419 ( 0.000 0.000 -1.444) 1.444 5.610 ( -0.000 0.000 -6.567) 6.567 6.036 ( -0.000 -0.000 6.242) 6.242 6.075 ( 0.000 0.000 -0.496) 0.496 6.075 ( 0.000 0.000 -0.496) 0.496 6.256 ( 0.000 0.000 -16.733) 16.733 6.318 ( 0.000 0.000 9.118) 9.118 6.457 ( -0.000 -0.000 0.909) 0.909 6.457 ( 0.000 0.000 0.909) 0.909 6.471 ( 0.000 0.000 9.388) 9.388 6.689 ( -0.000 0.000 -13.238) 13.238 6.780 ( 0.000 0.000 -6.768) 6.768 6.780 ( 0.000 0.000 -6.768) 6.768 7.058 ( 0.000 0.000 -17.240) 17.240 7.317 ( 0.000 0.000 -4.436) 4.436 7.415 ( 0.000 0.000 -0.019) 0.019 7.415 ( 0.000 0.000 -0.019) 0.019 7.540 ( -0.000 -0.000 12.277) 12.277 7.563 ( -0.000 -0.000 -0.698) 0.698 7.566 ( 0.000 0.000 -0.391) 0.391 7.566 ( 0.000 0.000 -0.391) 0.391 7.640 ( 0.000 0.000 7.977) 7.977 7.738 ( -0.000 0.000 -1.398) 1.398 8.007 ( 0.000 0.000 -0.311) 0.311 8.007 ( 0.000 0.000 -0.311) 0.311 8.290 ( 0.000 0.000 -5.698) 5.698 8.290 ( -0.000 -0.000 -5.698) 5.698 8.350 ( 0.000 0.000 15.170) 15.170 8.350 ( 0.000 -0.000 15.170) 15.170 8.490 ( -0.000 0.000 -7.812) 7.812 8.499 ( -0.000 0.000 1.573) 1.573 8.499 ( 0.000 0.000 1.573) 1.573 8.615 ( -0.000 -0.000 -20.202) 20.202 8.690 ( 0.000 0.000 12.054) 12.054 9.526 ( 0.000 0.000 6.778) 6.778 9.655 ( -0.000 0.000 2.523) 2.523 9.750 ( 0.000 0.000 -8.562) 8.562 9.750 ( 0.000 0.000 -8.562) 8.562 9.783 ( 0.000 -0.000 16.146) 16.146 10.115 ( 0.000 0.000 -4.014) 4.014 10.925 ( 0.000 0.000 5.554) 5.554 10.925 ( -0.000 0.000 5.554) 5.554 11.144 ( -0.000 0.000 -1.860) 1.860 11.525 ( 0.000 -0.000 -1.286) 1.286 11.676 ( 0.000 0.000 -2.444) 2.444 11.676 ( 0.000 0.000 -2.444) 2.444 12.008 ( 0.000 0.000 -5.949) 5.949 12.017 ( -0.000 -0.000 -16.201) 16.201 12.171 ( 0.000 0.000 -6.005) 6.005 12.171 ( 0.000 0.000 -6.005) 6.005 12.633 ( -0.000 0.000 -1.089) 1.089 12.666 ( -0.000 0.000 -0.065) 0.065 14.163 ( 0.000 0.000 -0.810) 0.810 14.382 ( 0.000 0.000 -0.044) 0.044 15.004 ( 0.000 0.000 1.554) 1.554 15.004 ( 0.000 -0.000 1.554) 1.554 15.024 ( 0.000 -0.000 1.132) 1.132 15.024 ( 0.000 -0.000 1.132) 1.132 16.261 ( 0.000 0.000 5.011) 5.011 16.644 ( 0.000 0.000 1.426) 1.426 19.736 ( 0.000 0.000 0.482) 0.482 19.789 ( 0.000 0.000 0.682) 0.682 21.365 ( -0.000 -0.000 -3.766) 3.766 21.365 ( -0.000 0.000 -3.766) 3.766 21.585 ( -0.000 -0.000 -2.196) 2.196 21.628 ( 0.000 0.000 -9.019) 9.019 21.628 ( 0.000 0.000 -9.019) 9.019 22.932 ( -0.000 0.000 -17.500) 17.500 25.293 ( 0.000 0.000 -5.444) 5.444 25.513 ( -0.000 0.000 0.223) 0.223 25.702 ( -0.000 -0.000 -0.320) 0.320 25.702 ( -0.000 -0.000 -0.320) 0.320 25.743 ( 0.000 0.000 -1.659) 1.659 25.743 ( 0.000 0.000 -1.659) 1.659 26.185 ( 0.000 0.000 -3.152) 3.152 26.430 ( 0.000 0.000 -0.436) 0.436 26.649 ( 0.000 0.000 2.094) 2.094 26.900 ( 0.000 0.000 6.481) 6.481 26.900 ( 0.000 0.000 6.481) 6.481 26.915 ( -0.000 0.000 0.756) 0.756 27.180 ( 0.000 0.000 3.419) 3.419 27.180 ( 0.000 0.000 3.419) 3.419 27.503 ( -0.000 -0.000 12.898) 12.898 28.462 ( -0.000 0.000 1.290) 1.290 ======================= Grid point 76 (20/36) ======================= q-point: ( 0.20 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -7.301 0.000 22.502) 23.657 1.756 ( 9.086 0.000 21.182) 23.048 1.979 ( -5.089 0.000 -7.692) 9.223 2.331 ( 2.114 0.000 -5.892) 6.260 2.367 ( 2.081 0.000 -1.938) 2.844 2.629 ( -0.739 0.000 15.300) 15.318 2.714 ( -0.233 0.000 3.474) 3.482 2.758 ( -2.756 0.000 16.731) 16.956 2.799 ( -4.227 0.000 6.731) 7.948 2.912 ( -4.002 0.000 4.599) 6.096 2.950 ( -4.983 0.000 6.751) 8.391 2.952 ( -8.356 0.000 7.844) 11.461 3.109 ( -1.909 0.000 3.359) 3.864 3.256 ( 0.710 0.000 3.365) 3.439 3.471 ( 12.244 0.000 3.070) 12.623 3.566 ( -0.931 0.000 2.070) 2.270 3.649 ( 1.909 0.000 0.795) 2.068 3.748 ( -1.364 0.000 -1.338) 1.911 3.973 ( 11.509 0.000 -1.094) 11.561 4.208 ( -7.852 0.000 1.045) 7.922 4.346 ( -2.320 0.000 7.667) 8.011 4.392 ( 1.657 0.000 -11.211) 11.333 4.562 ( -1.259 0.000 0.803) 1.493 4.642 ( 6.045 0.000 1.530) 6.236 4.813 ( -1.118 0.000 -6.770) 6.861 4.837 ( -3.508 0.000 -9.274) 9.915 5.009 ( -0.810 0.000 -17.743) 17.762 5.298 ( 3.505 0.000 -3.125) 4.696 5.303 ( 4.650 0.000 -10.947) 11.894 5.397 ( -2.490 0.000 -1.858) 3.106 5.463 ( 6.728 0.000 -6.548) 9.388 5.744 ( 8.487 0.000 -4.769) 9.735 6.018 ( -4.960 0.000 0.405) 4.976 6.031 ( 0.557 0.000 4.948) 4.979 6.140 ( 6.528 0.000 -0.556) 6.552 6.192 ( -10.075 0.000 -1.697) 10.217 6.243 ( -8.171 0.000 -4.865) 9.510 6.309 ( -2.479 0.000 2.355) 3.419 6.426 ( -3.151 0.000 -3.343) 4.594 6.554 ( -0.545 0.000 5.962) 5.987 6.628 ( -2.286 0.000 -7.196) 7.550 6.746 ( 2.787 0.000 -4.198) 5.039 6.821 ( 2.065 0.000 -9.540) 9.761 7.046 ( -3.551 0.000 -8.385) 9.106 7.140 ( -12.659 0.000 2.756) 12.956 7.339 ( 0.469 0.000 -4.047) 4.074 7.342 ( -6.701 0.000 12.453) 14.141 7.515 ( 0.137 0.000 -5.901) 5.902 7.575 ( -3.958 0.000 4.593) 6.063 7.579 ( 0.126 0.000 -2.290) 2.294 7.658 ( 5.103 0.000 -9.654) 10.919 7.702 ( 7.818 0.000 8.011) 11.194 7.796 ( 4.653 0.000 1.440) 4.871 8.012 ( 0.399 0.000 0.695) 0.802 8.082 ( 2.487 0.000 -4.202) 4.883 8.163 ( -7.526 0.000 3.108) 8.142 8.275 ( -2.961 0.000 9.589) 10.036 8.346 ( -3.899 0.000 8.665) 9.502 8.361 ( -2.074 0.000 -3.024) 3.666 8.362 ( 3.420 0.000 -10.665) 11.200 8.543 ( 4.529 0.000 2.434) 5.141 8.607 ( 4.059 0.000 1.140) 4.217 8.745 ( 3.471 0.000 5.913) 6.857 8.750 ( 5.913 0.000 -7.960) 9.916 9.562 ( 1.839 0.000 5.738) 6.025 9.699 ( 6.329 0.000 2.945) 6.981 9.704 ( -3.077 0.000 -3.533) 4.685 9.851 ( 5.238 0.000 11.221) 12.383 10.117 ( 28.974 0.000 -13.579) 31.998 10.179 ( 6.233 0.000 -3.498) 7.147 10.780 ( -12.444 0.000 4.331) 13.177 10.861 ( -4.197 0.000 1.849) 4.587 10.992 ( -12.615 0.000 -1.449) 12.698 11.484 ( -1.915 0.000 -0.960) 2.142 11.633 ( -3.914 0.000 -2.578) 4.687 11.797 ( 9.233 0.000 -2.740) 9.631 11.889 ( -11.056 0.000 -12.984) 17.054 12.098 ( 5.117 0.000 -5.458) 7.481 12.204 ( 3.661 0.000 -8.235) 9.012 12.276 ( 8.450 0.000 -5.126) 9.883 12.622 ( -1.290 0.000 -1.461) 1.949 12.631 ( -3.469 0.000 -0.751) 3.550 14.168 ( 0.602 0.000 -0.888) 1.073 14.336 ( -3.931 0.000 -0.096) 3.932 14.994 ( -1.083 0.000 1.165) 1.591 14.994 ( -1.207 0.000 1.522) 1.943 15.019 ( -0.011 0.000 0.937) 0.937 15.021 ( -0.048 0.000 1.277) 1.278 16.314 ( 4.837 0.000 4.980) 6.942 16.618 ( -2.500 0.000 2.401) 3.466 19.738 ( 0.210 0.000 0.417) 0.467 19.781 ( -0.762 0.000 0.583) 0.960 21.387 ( 2.056 0.000 -4.080) 4.569 21.439 ( 3.692 0.000 -5.795) 6.871 21.580 ( -0.414 0.000 -7.917) 7.928 21.619 ( -0.851 0.000 -8.678) 8.720 21.798 ( 17.775 0.000 -7.833) 19.425 22.859 ( -7.333 0.000 -18.119) 19.547 25.300 ( 0.812 0.000 -4.867) 4.934 25.466 ( -3.774 0.000 -0.737) 3.846 25.706 ( 0.298 0.000 -0.438) 0.530 25.723 ( 1.927 0.000 -0.448) 1.978 25.738 ( -0.448 0.000 -1.518) 1.583 25.775 ( 2.276 0.000 -0.918) 2.454 26.188 ( 0.586 0.000 -2.860) 2.919 26.393 ( -3.455 0.000 -0.535) 3.496 26.667 ( 1.836 0.000 2.193) 2.860 26.875 ( -3.098 0.000 2.618) 4.056 26.903 ( 0.328 0.000 6.455) 6.463 26.909 ( 0.322 0.000 5.257) 5.267 27.175 ( -0.282 0.000 3.249) 3.261 27.180 ( -0.029 0.000 3.293) 3.293 27.585 ( 7.654 0.000 12.229) 14.427 28.339 ( -11.208 0.000 4.212) 11.974 ======================= Grid point 77 (21/36) ======================= q-point: ( 0.40 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 4.722 0.000 12.380) 13.250 1.723 ( -13.835 0.000 1.066) 13.876 2.058 ( 15.416 0.000 15.765) 22.050 2.339 ( -7.825 0.000 2.318) 8.161 2.421 ( 3.786 0.000 -10.874) 11.515 2.499 ( -7.723 0.000 2.429) 8.096 2.629 ( 1.520 0.000 -1.304) 2.003 2.759 ( -4.779 0.000 9.136) 10.311 2.789 ( 0.449 0.000 17.214) 17.219 2.826 ( 2.502 0.000 7.716) 8.112 2.859 ( -3.499 0.000 17.814) 18.154 2.882 ( -3.455 0.000 1.594) 3.805 3.124 ( 3.235 0.000 3.179) 4.536 3.210 ( -4.360 0.000 3.251) 5.438 3.597 ( 2.657 0.000 6.770) 7.273 3.624 ( 1.366 0.000 8.690) 8.797 3.700 ( 2.987 0.000 -0.397) 3.013 3.737 ( 0.081 0.000 -0.939) 0.943 4.098 ( 1.374 0.000 -1.371) 1.941 4.102 ( -1.459 0.000 1.027) 1.785 4.342 ( 2.284 0.000 2.522) 3.402 4.417 ( -3.157 0.000 0.350) 3.176 4.583 ( 6.071 0.000 -6.846) 9.150 4.692 ( -2.321 0.000 -2.854) 3.679 4.772 ( -1.325 0.000 -3.907) 4.126 4.773 ( -1.597 0.000 -8.265) 8.418 5.098 ( 8.601 0.000 -19.272) 21.104 5.288 ( -7.836 0.000 -10.695) 13.258 5.340 ( 1.302 0.000 -3.316) 3.562 5.360 ( -0.387 0.000 -8.687) 8.696 5.670 ( 11.783 0.000 -0.461) 11.792 5.856 ( 3.478 0.000 2.079) 4.052 5.897 ( -8.715 0.000 6.073) 10.622 5.947 ( -8.512 0.000 1.020) 8.573 6.070 ( 2.225 0.000 -2.157) 3.099 6.116 ( -3.808 0.000 -0.854) 3.903 6.279 ( -0.495 0.000 -10.535) 10.546 6.280 ( 3.616 0.000 2.211) 4.239 6.361 ( 0.428 0.000 -9.119) 9.129 6.481 ( -6.364 0.000 4.087) 7.563 6.721 ( 11.647 0.000 -5.503) 12.882 6.841 ( 0.470 0.000 -10.496) 10.507 6.850 ( 1.418 0.000 -9.717) 9.820 6.958 ( -1.462 0.000 13.311) 13.391 6.985 ( -3.906 0.000 -4.549) 5.996 7.160 ( -10.716 0.000 16.687) 19.832 7.378 ( 4.201 0.000 -3.624) 5.549 7.488 ( -4.743 0.000 2.627) 5.422 7.533 ( 0.802 0.000 -6.329) 6.379 7.559 ( -1.519 0.000 -0.401) 1.571 7.747 ( 5.160 0.000 -12.851) 13.849 7.839 ( 4.601 0.000 6.083) 7.627 7.869 ( 1.559 0.000 5.610) 5.823 7.903 ( -10.116 0.000 -7.533) 12.613 8.077 ( 5.281 0.000 -1.214) 5.419 8.159 ( -2.696 0.000 3.219) 4.199 8.230 ( -1.529 0.000 6.999) 7.164 8.245 ( -2.487 0.000 3.702) 4.460 8.412 ( 3.417 0.000 0.073) 3.418 8.423 ( 2.338 0.000 -2.609) 3.503 8.635 ( 2.979 0.000 -0.623) 3.043 8.651 ( 0.670 0.000 1.550) 1.688 8.790 ( 0.940 0.000 0.276) 0.980 8.797 ( 0.101 0.000 -2.782) 2.784 9.585 ( 1.477 0.000 1.318) 1.979 9.636 ( -3.366 0.000 -2.305) 4.079 9.891 ( 10.101 0.000 5.646) 11.572 9.965 ( 4.007 0.000 9.788) 10.576 10.335 ( 6.491 0.000 -0.924) 6.556 10.413 ( -2.879 0.000 2.815) 4.027 10.550 ( -4.685 0.000 2.675) 5.395 10.708 ( -14.030 0.000 -1.070) 14.071 11.055 ( 24.742 0.000 -18.617) 30.964 11.496 ( 2.998 0.000 -0.951) 3.145 11.499 ( -13.281 0.000 -10.113) 16.693 11.617 ( -11.744 0.000 -8.899) 14.735 11.978 ( 7.892 0.000 -3.045) 8.459 12.099 ( -3.799 0.000 -3.093) 4.899 12.354 ( 8.941 0.000 -6.326) 10.953 12.441 ( 6.281 0.000 -3.705) 7.293 12.532 ( -5.597 0.000 -2.893) 6.300 12.571 ( -3.928 0.000 -2.445) 4.627 14.193 ( 1.985 0.000 -0.896) 2.178 14.252 ( -3.840 0.000 -0.522) 3.875 14.969 ( -0.794 0.000 1.079) 1.340 14.970 ( -0.846 0.000 0.925) 1.253 15.022 ( 0.158 0.000 1.023) 1.035 15.022 ( 0.101 0.000 1.164) 1.169 16.431 ( 6.193 0.000 4.700) 7.775 16.544 ( -4.749 0.000 3.867) 6.124 19.746 ( 0.605 0.000 0.337) 0.692 19.762 ( -0.938 0.000 0.402) 1.021 21.437 ( 2.506 0.000 -4.940) 5.539 21.470 ( -0.352 0.000 -5.611) 5.622 21.577 ( 0.407 0.000 -7.855) 7.866 21.596 ( -1.279 0.000 -7.944) 8.046 22.239 ( 22.512 0.000 -16.303) 27.796 22.630 ( -15.501 0.000 -18.881) 24.428 25.329 ( 2.161 0.000 -3.559) 4.164 25.388 ( -3.563 0.000 -2.125) 4.148 25.714 ( 0.530 0.000 -0.769) 0.934 25.726 ( -0.653 0.000 -1.181) 1.350 25.769 ( 2.314 0.000 -0.542) 2.376 25.799 ( -0.284 0.000 -0.487) 0.563 26.224 ( 3.126 0.000 -1.967) 3.693 26.306 ( -4.660 0.000 -1.008) 4.768 26.721 ( 3.371 0.000 2.411) 4.145 26.798 ( -4.116 0.000 2.518) 4.825 26.911 ( 0.352 0.000 6.358) 6.368 26.914 ( 0.043 0.000 6.105) 6.105 27.174 ( 0.158 0.000 2.960) 2.965 27.178 ( -0.186 0.000 3.038) 3.043 27.791 ( 12.317 0.000 11.026) 16.532 28.067 ( -14.491 0.000 8.642) 16.872 ======================= Grid point 81 (22/36) ======================= q-point: ( 0.20 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -1.321 -1.321 18.930) 19.022 1.705 ( 3.070 3.070 21.656) 22.087 2.017 ( 0.692 0.692 -8.863) 8.917 2.114 ( -8.596 -8.596 -2.459) 12.403 2.541 ( 6.374 6.374 -4.849) 10.236 2.559 ( -8.480 -8.480 4.049) 12.658 2.635 ( -12.667 -12.667 -0.569) 17.922 2.715 ( 1.269 1.269 20.866) 20.943 2.739 ( -0.190 -0.190 9.585) 9.588 2.870 ( -6.173 -6.173 7.748) 11.673 2.886 ( -2.995 -2.995 -2.683) 5.013 2.998 ( 1.422 1.422 12.423) 12.585 3.163 ( 0.046 0.046 6.886) 6.886 3.233 ( 0.803 0.803 2.852) 3.070 3.444 ( 2.562 2.562 4.211) 5.555 3.487 ( -6.419 -6.419 5.819) 10.783 3.604 ( -1.527 -1.527 2.576) 3.361 3.869 ( 5.161 5.161 3.823) 8.239 3.993 ( 2.420 2.420 1.385) 3.692 4.262 ( 0.369 0.369 -1.291) 1.393 4.375 ( 10.457 10.457 -8.722) 17.169 4.495 ( 1.461 1.461 0.573) 2.144 4.566 ( -1.568 -1.568 0.376) 2.249 4.590 ( -0.620 -0.620 -0.876) 1.239 4.795 ( 0.449 0.449 -3.513) 3.570 4.911 ( 2.351 2.351 -10.958) 11.451 5.064 ( 3.549 3.549 -13.258) 14.176 5.122 ( -4.724 -4.724 -13.071) 14.679 5.282 ( -5.410 -5.410 -3.784) 8.535 5.367 ( 1.975 1.975 -0.545) 2.845 5.682 ( 10.746 10.746 -9.293) 17.813 5.767 ( 3.504 3.504 -1.674) 5.230 6.037 ( 0.755 0.755 1.862) 2.147 6.058 ( 0.440 0.440 -1.613) 1.729 6.117 ( -0.745 -0.745 -1.666) 1.972 6.184 ( -5.612 -5.612 3.965) 8.872 6.225 ( 0.210 0.210 -13.019) 13.022 6.275 ( -0.947 -0.947 3.848) 4.074 6.369 ( 0.419 0.419 7.276) 7.300 6.567 ( -3.184 -3.184 -9.736) 10.727 6.648 ( -0.498 -0.498 1.788) 1.921 6.758 ( 2.364 2.364 -8.459) 9.096 6.838 ( 3.808 3.808 -4.510) 7.024 7.020 ( -2.979 -2.979 -4.864) 6.435 7.041 ( -6.594 -6.594 7.822) 12.171 7.212 ( -3.598 -3.598 -7.275) 8.878 7.377 ( -3.403 -3.403 2.732) 5.534 7.442 ( -5.914 -5.914 11.354) 14.102 7.525 ( -3.996 -3.996 -13.286) 14.438 7.648 ( 3.548 3.548 0.763) 5.076 7.701 ( 1.354 1.354 1.686) 2.551 7.726 ( 3.981 3.981 1.399) 5.801 7.839 ( 2.855 2.855 1.888) 4.458 8.015 ( -0.950 -0.950 2.790) 3.097 8.101 ( -3.988 -3.988 0.451) 5.658 8.144 ( 6.055 6.055 -1.869) 8.764 8.263 ( -1.325 -1.325 5.853) 6.146 8.278 ( -2.278 -2.278 -2.698) 4.202 8.411 ( -0.432 -0.432 0.535) 0.813 8.430 ( 2.641 2.641 -5.062) 6.290 8.450 ( 0.976 0.976 6.924) 7.060 8.679 ( 2.961 2.961 -1.808) 4.562 8.708 ( 0.339 0.339 -0.467) 0.670 8.821 ( 1.417 1.417 -1.160) 2.315 9.510 ( -2.987 -2.987 2.641) 4.982 9.704 ( 2.994 2.994 5.905) 7.266 9.780 ( 1.807 1.807 -5.811) 6.348 9.931 ( 7.798 7.798 10.957) 15.545 10.181 ( 2.542 2.542 -3.169) 4.793 10.328 ( 9.417 9.417 -3.218) 13.700 10.770 ( 6.350 6.350 -7.872) 11.942 10.836 ( -3.522 -3.522 2.628) 5.632 10.906 ( -7.713 -7.713 -1.579) 11.021 11.396 ( -5.817 -5.817 -1.361) 8.339 11.527 ( -6.804 -6.804 -2.774) 10.015 11.900 ( -5.907 -5.907 -10.788) 13.644 11.916 ( 7.769 7.769 -2.280) 11.221 12.033 ( 1.061 1.061 -6.838) 7.000 12.262 ( 4.068 4.068 -7.286) 9.283 12.355 ( 5.592 5.592 -4.323) 9.013 12.559 ( -3.894 -3.894 -2.186) 5.925 12.672 ( 1.685 1.685 -2.043) 3.139 14.171 ( 0.373 0.373 -0.985) 1.117 14.302 ( -3.018 -3.018 -0.284) 4.277 14.968 ( -1.633 -1.633 1.095) 2.555 14.974 ( -1.760 -1.760 1.163) 2.747 15.028 ( 0.534 0.534 1.165) 1.388 15.028 ( 0.482 0.482 1.223) 1.400 16.350 ( 3.039 3.039 5.470) 6.957 16.630 ( 1.015 1.015 2.072) 2.521 19.738 ( -0.011 -0.011 0.372) 0.373 19.774 ( -0.571 -0.571 0.462) 0.931 21.261 ( -2.883 -2.883 -1.747) 4.435 21.473 ( -5.460 -5.460 -6.493) 10.089 21.659 ( 4.150 4.150 -7.466) 9.496 21.807 ( 15.377 15.377 -15.898) 26.938 21.818 ( 6.175 6.175 -6.308) 10.773 22.795 ( -6.439 -6.439 -18.832) 20.918 25.303 ( 0.356 0.356 -4.238) 4.268 25.436 ( -2.519 -2.519 -1.323) 3.800 25.694 ( -0.510 -0.510 -1.065) 1.286 25.714 ( -0.652 -0.652 -1.379) 1.659 25.764 ( 2.192 2.192 -0.514) 3.143 25.812 ( 2.486 2.486 -0.038) 3.516 26.186 ( 0.083 0.083 -2.604) 2.606 26.362 ( -2.844 -2.844 -0.717) 4.085 26.683 ( 1.576 1.576 2.273) 3.183 26.858 ( -2.030 -2.030 1.594) 3.284 26.870 ( -1.342 -1.342 6.561) 6.830 26.943 ( 1.629 1.629 6.476) 6.874 27.093 ( -2.983 -2.983 3.782) 5.666 27.276 ( 4.069 4.069 2.057) 6.111 27.629 ( 4.605 4.605 12.384) 13.992 28.238 ( -9.210 -9.210 6.104) 14.384 ======================= Grid point 82 (23/36) ======================= q-point: ( 0.40 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 3.443 5.471 9.013) 11.091 1.776 ( -13.033 4.775 0.435) 13.887 1.943 ( 13.577 -8.125 15.355) 22.048 2.168 ( 1.604 -11.185 -3.217) 11.749 2.303 ( -11.369 -8.324 2.985) 14.403 2.454 ( -5.191 -14.131 5.049) 15.879 2.586 ( 0.257 -1.969 -4.032) 4.495 2.675 ( -6.344 -10.294 7.744) 14.359 2.743 ( -0.809 -1.062 4.892) 5.071 2.794 ( 3.178 3.611 4.424) 6.535 2.853 ( -1.565 -0.096 2.014) 2.552 3.033 ( 1.956 6.047 14.799) 16.106 3.143 ( 0.360 1.943 6.458) 6.753 3.206 ( -4.704 -1.020 6.046) 7.727 3.443 ( 1.108 -9.596 9.559) 13.590 3.486 ( 0.374 -9.231 5.848) 10.934 3.574 ( -0.414 -0.998 4.032) 4.175 3.928 ( 1.323 9.706 3.635) 10.448 4.091 ( 4.916 2.236 0.645) 5.439 4.295 ( 2.745 0.660 1.191) 3.064 4.433 ( -4.517 11.246 -0.418) 12.126 4.480 ( -1.207 4.069 -0.162) 4.248 4.572 ( 1.487 -2.079 -7.938) 8.339 4.620 ( 1.933 -0.335 -7.647) 7.895 4.803 ( 1.855 1.686 -1.566) 2.956 4.893 ( -3.919 6.300 -4.721) 8.794 5.075 ( 3.877 -1.428 -16.633) 17.138 5.144 ( -2.185 -6.339 -7.605) 10.138 5.272 ( 3.442 -1.758 -7.650) 8.571 5.425 ( 3.089 4.077 -6.172) 8.016 5.833 ( 6.015 9.192 -1.369) 11.070 5.864 ( 4.899 0.755 1.872) 5.299 5.984 ( -6.730 6.113 -0.142) 9.093 6.020 ( -4.649 5.278 -0.171) 7.036 6.066 ( -2.629 -7.428 -9.077) 12.020 6.132 ( -0.233 2.450 1.448) 2.855 6.146 ( -2.482 8.076 2.474) 8.804 6.326 ( 6.203 -0.704 -2.109) 6.590 6.451 ( -1.162 -0.826 -0.744) 1.608 6.469 ( -5.906 -2.142 -8.516) 10.583 6.682 ( 12.196 -3.150 -2.686) 12.880 6.814 ( 0.645 2.722 -6.685) 7.247 6.917 ( -1.461 2.067 -8.117) 8.502 6.946 ( -3.368 -0.668 10.906) 11.434 6.977 ( 0.851 1.161 -6.102) 6.270 7.129 ( -5.877 -6.101 6.971) 10.971 7.260 ( -2.567 -6.034 6.962) 9.564 7.411 ( -0.318 -3.988 -0.623) 4.048 7.439 ( -1.483 -5.420 -12.667) 13.858 7.654 ( -3.697 0.985 0.631) 3.878 7.660 ( -2.012 -2.483 0.664) 3.264 7.834 ( 5.866 0.227 1.619) 6.090 7.899 ( 2.541 -1.698 8.452) 8.987 7.956 ( -4.444 -4.130 1.026) 6.153 8.074 ( 0.438 8.318 -5.407) 9.930 8.201 ( -2.317 -1.463 2.910) 3.997 8.263 ( 3.966 7.050 -2.519) 8.472 8.300 ( -0.869 1.502 6.209) 6.447 8.346 ( 0.825 0.362 2.728) 2.873 8.474 ( 1.500 1.190 -4.026) 4.458 8.560 ( 3.761 -4.759 1.548) 6.261 8.685 ( -0.028 1.753 -1.358) 2.218 8.753 ( 1.762 -1.596 -2.907) 3.755 8.806 ( -1.898 -0.984 -2.144) 3.028 9.466 ( -1.221 -4.831 -0.045) 4.983 9.746 ( 0.165 3.560 -3.997) 5.355 9.849 ( 5.702 -1.624 7.366) 9.456 10.108 ( 6.745 10.709 7.215) 14.568 10.129 ( -6.100 -11.561 5.943) 14.360 10.459 ( 8.955 2.825 0.264) 9.394 10.672 ( -9.242 5.875 1.265) 11.024 10.703 ( -10.035 -0.360 -0.822) 10.075 11.177 ( 23.857 11.193 -17.107) 31.418 11.338 ( 0.244 -11.614 -1.651) 11.733 11.411 ( -4.131 -11.081 -2.643) 12.117 11.630 ( -17.912 3.875 -12.908) 22.416 12.057 ( 5.187 4.728 -2.135) 7.336 12.099 ( 1.435 -1.508 -3.565) 4.128 12.343 ( 4.369 1.407 -7.249) 8.580 12.430 ( -0.941 -3.230 -3.625) 4.946 12.488 ( -1.151 0.619 -3.690) 3.914 12.694 ( 0.550 7.025 -4.192) 8.199 14.188 ( 1.376 -0.381 -1.046) 1.770 14.237 ( -2.878 -1.295 -0.773) 3.249 14.937 ( -0.999 -1.796 1.013) 2.291 14.948 ( -0.721 -2.206 0.887) 2.485 15.031 ( 0.049 0.989 1.216) 1.568 15.040 ( 0.302 0.627 1.071) 1.277 16.406 ( 1.770 -0.800 6.442) 6.729 16.648 ( 0.550 7.346 1.443) 7.507 19.739 ( 0.078 -0.590 0.347) 0.688 19.763 ( -0.427 -0.036 0.223) 0.483 21.262 ( 1.978 -6.659 -1.958) 7.218 21.367 ( -4.368 -9.149 -4.096) 10.935 21.702 ( 0.863 11.481 -7.564) 13.776 21.844 ( 0.958 12.565 -9.889) 16.018 22.243 ( 20.549 0.740 -18.968) 27.975 22.593 ( -13.727 -3.722 -20.043) 24.576 25.316 ( 0.812 -1.032 -2.729) 3.029 25.385 ( -1.963 -0.334 -2.652) 3.316 25.685 ( -0.334 -1.034 -1.406) 1.777 25.709 ( 0.000 -2.076 -1.840) 2.775 25.808 ( 1.696 3.630 0.279) 4.016 25.845 ( 0.544 2.878 0.275) 2.942 26.204 ( 1.710 -1.695 -1.643) 2.915 26.293 ( -3.303 -1.206 -1.462) 3.808 26.729 ( 2.910 0.864 2.460) 3.907 26.797 ( -3.486 -0.141 2.372) 4.219 26.856 ( -0.296 -2.643 5.837) 6.415 26.966 ( 0.613 2.318 6.828) 7.236 27.058 ( -0.704 -4.627 3.675) 5.951 27.328 ( 1.095 7.714 1.727) 7.980 27.778 ( 9.842 -0.910 11.544) 15.197 28.012 ( -12.105 -5.132 9.133) 16.009 ======================= Grid point 87 (24/36) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 5.328 5.328 -0.092) 7.535 1.806 ( -4.735 -4.735 -5.478) 8.651 1.894 ( 4.864 4.864 16.574) 17.945 2.042 ( 0.081 0.081 -1.833) 1.837 2.143 ( -8.386 -8.386 8.229) 14.435 2.184 ( -6.836 -6.836 1.349) 9.762 2.387 ( -10.203 -10.203 -4.478) 15.108 2.462 ( -7.981 -7.981 14.708) 18.539 2.811 ( 3.100 3.100 -4.051) 5.969 2.833 ( 0.921 0.921 -3.276) 3.525 2.892 ( 1.745 1.745 4.387) 5.033 3.087 ( 2.715 2.715 12.259) 12.847 3.175 ( 0.267 0.267 13.341) 13.347 3.232 ( -1.578 -1.578 9.361) 9.624 3.260 ( -4.135 -4.135 7.374) 9.412 3.311 ( -4.975 -4.975 11.740) 13.687 3.654 ( 3.801 3.801 4.722) 7.155 4.086 ( 4.944 4.944 5.208) 8.719 4.132 ( 1.612 1.612 1.271) 2.610 4.288 ( -0.433 -0.433 4.280) 4.324 4.488 ( -0.179 -0.179 -7.631) 7.635 4.509 ( -1.501 -1.501 -10.091) 10.312 4.536 ( 0.524 0.524 2.480) 2.588 4.664 ( -2.229 -2.229 -17.029) 17.318 4.738 ( -3.877 -3.877 2.856) 6.182 5.017 ( 2.299 2.299 2.751) 4.259 5.048 ( 4.639 4.639 -7.029) 9.615 5.154 ( -0.658 -0.658 -13.643) 13.674 5.331 ( 5.940 5.940 -3.585) 9.133 5.583 ( 10.484 10.484 -11.476) 18.749 5.823 ( -3.106 -3.106 -7.420) 8.623 5.890 ( -1.500 -1.500 -3.347) 3.963 6.021 ( 0.884 0.884 7.842) 7.941 6.070 ( -1.067 -1.067 7.651) 7.798 6.118 ( 4.564 4.564 -8.720) 10.849 6.219 ( -0.602 -0.602 -6.663) 6.717 6.276 ( 1.838 1.838 -0.433) 2.635 6.285 ( 0.267 0.267 -0.599) 0.708 6.329 ( -4.475 -4.475 -12.136) 13.687 6.561 ( 6.323 6.323 5.816) 10.667 6.584 ( 2.889 2.889 -3.438) 5.340 6.865 ( -2.790 -2.790 -6.357) 7.482 6.921 ( -0.865 -0.865 8.335) 8.424 6.932 ( -2.184 -2.184 10.807) 11.239 6.963 ( -6.098 -6.098 -17.877) 19.849 7.050 ( 1.947 1.947 -12.776) 13.069 7.235 ( -2.535 -2.535 21.695) 21.989 7.261 ( 2.268 2.268 -1.255) 3.444 7.401 ( -0.909 -0.909 -8.260) 8.360 7.552 ( -7.534 -7.534 0.152) 10.655 7.726 ( -1.146 -1.146 -0.935) 1.871 7.728 ( -0.456 -0.456 -1.563) 1.691 7.929 ( 4.749 4.749 6.792) 9.551 7.975 ( 2.032 2.032 3.645) 4.641 8.126 ( -1.960 -1.960 4.610) 5.379 8.158 ( -2.383 -2.383 2.260) 4.058 8.268 ( -2.054 -2.054 3.176) 4.304 8.361 ( -0.428 -0.428 1.060) 1.220 8.437 ( 5.972 5.972 -3.969) 9.332 8.505 ( 0.252 0.252 -2.903) 2.925 8.505 ( 1.405 1.405 3.696) 4.197 8.710 ( 0.495 0.495 -3.460) 3.530 8.737 ( 0.333 0.333 -4.692) 4.716 8.769 ( -2.166 -2.166 -5.062) 5.916 9.408 ( -1.263 -1.263 -1.417) 2.280 9.778 ( 0.308 0.308 -9.236) 9.247 9.845 ( 1.428 1.428 9.891) 10.096 9.931 ( -6.755 -6.755 10.575) 14.251 10.342 ( 9.021 9.021 6.792) 14.453 10.540 ( 4.935 4.935 -0.415) 6.991 10.668 ( -2.539 -2.539 -0.867) 3.693 10.744 ( 0.440 0.440 -0.188) 0.650 11.118 ( -5.880 -5.880 -2.163) 8.593 11.172 ( -9.483 -9.483 -2.399) 13.624 11.460 ( 13.466 13.466 -10.814) 21.900 11.658 ( -4.212 -4.212 -6.636) 8.917 12.041 ( -0.379 -0.379 -6.999) 7.019 12.117 ( -0.693 -0.693 -6.314) 6.389 12.389 ( 0.816 0.816 -4.874) 5.009 12.407 ( 2.237 2.237 -6.154) 6.920 12.480 ( -1.496 -1.496 -3.091) 3.746 12.804 ( 3.090 3.090 -5.986) 7.411 14.183 ( -0.112 -0.112 -1.259) 1.269 14.212 ( -0.867 -0.867 -1.196) 1.712 14.909 ( -0.884 -0.884 0.908) 1.544 14.911 ( -0.979 -0.979 0.908) 1.656 15.045 ( 0.303 0.303 1.182) 1.257 15.047 ( 0.180 0.180 1.113) 1.142 16.404 ( 0.222 0.222 7.502) 7.509 16.769 ( 3.566 3.566 -0.506) 5.068 19.729 ( -0.315 -0.315 0.299) 0.536 19.761 ( -0.060 -0.060 0.003) 0.085 21.188 ( -0.817 -0.817 -0.378) 1.216 21.228 ( -4.515 -4.515 -1.230) 6.502 21.879 ( 5.303 5.303 -6.616) 10.001 22.025 ( 3.698 3.698 -7.459) 9.109 22.312 ( 7.103 7.103 -25.219) 27.146 22.478 ( -7.620 -7.620 -23.025) 25.422 25.299 ( -0.520 -0.520 -1.784) 1.930 25.377 ( -0.297 -0.297 -3.120) 3.148 25.674 ( -0.348 -0.348 -1.993) 2.053 25.678 ( -0.708 -0.708 -2.081) 2.309 25.875 ( 2.400 2.400 0.878) 3.506 25.890 ( 1.116 1.116 1.137) 1.945 26.170 ( -1.211 -1.211 -1.180) 2.080 26.268 ( -0.957 -0.957 -2.308) 2.676 26.755 ( 1.612 1.612 2.476) 3.366 26.788 ( -1.103 -1.103 1.627) 2.254 26.813 ( -1.190 -1.190 6.235) 6.458 26.994 ( -1.582 -1.582 3.982) 4.567 27.000 ( 0.896 0.896 7.354) 7.463 27.459 ( 4.205 4.205 -0.346) 5.956 27.783 ( 2.317 2.317 12.308) 12.737 27.883 ( -6.694 -6.694 10.681) 14.272 ======================= Grid point 100 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -0.000 -0.000 -8.726) 8.726 2.060 ( 0.000 0.000 16.229) 16.229 2.060 ( -0.000 -0.000 16.229) 16.229 2.290 ( 0.000 0.000 -2.325) 2.325 2.290 ( 0.000 0.000 -2.325) 2.325 2.822 ( -0.000 0.000 3.830) 3.830 2.883 ( 0.000 -0.000 -0.237) 0.237 2.883 ( 0.000 0.000 -0.237) 0.237 2.886 ( 0.000 0.000 4.327) 4.327 3.088 ( 0.000 0.000 -6.687) 6.687 3.141 ( 0.000 0.000 15.323) 15.323 3.197 ( 0.000 0.000 5.797) 5.797 3.257 ( -0.000 0.000 -0.266) 0.266 3.284 ( 0.000 -0.000 3.946) 3.946 3.284 ( 0.000 0.000 3.946) 3.946 3.649 ( -0.000 -0.000 -0.298) 0.298 3.685 ( 0.000 0.000 -4.019) 4.019 3.685 ( 0.000 0.000 -4.019) 4.019 3.714 ( 0.000 0.000 9.743) 9.743 4.269 ( 0.000 0.000 -3.753) 3.753 4.269 ( 0.000 0.000 -3.753) 3.753 4.440 ( -0.000 0.000 6.487) 6.487 4.542 ( 0.000 -0.000 -3.992) 3.992 4.674 ( -0.000 -0.000 -1.469) 1.469 4.733 ( -0.000 0.000 -6.569) 6.569 4.825 ( 0.000 0.000 -8.927) 8.927 4.906 ( 0.000 0.000 18.001) 18.001 5.052 ( 0.000 0.000 -7.504) 7.504 5.052 ( 0.000 0.000 -7.504) 7.504 5.456 ( 0.000 0.000 3.301) 3.301 5.456 ( 0.000 0.000 3.301) 3.301 5.458 ( -0.000 -0.000 -7.286) 7.286 5.939 ( -0.000 0.000 -15.382) 15.382 6.067 ( 0.000 0.000 -0.498) 0.498 6.067 ( 0.000 0.000 -0.498) 0.498 6.151 ( 0.000 0.000 4.352) 4.352 6.482 ( 0.000 0.000 0.137) 0.137 6.482 ( 0.000 0.000 0.137) 0.137 6.495 ( 0.000 0.000 -6.717) 6.717 6.497 ( 0.000 0.000 8.969) 8.969 6.625 ( 0.000 -0.000 5.607) 5.607 6.711 ( 0.000 0.000 1.836) 1.836 6.711 ( 0.000 0.000 1.836) 1.836 6.748 ( 0.000 0.000 -12.945) 12.945 7.215 ( 0.000 0.000 -5.234) 5.234 7.230 ( 0.000 0.000 -13.656) 13.656 7.230 ( -0.000 -0.000 -13.656) 13.656 7.579 ( -0.000 0.000 2.083) 2.083 7.660 ( 0.000 0.000 5.805) 5.805 7.660 ( 0.000 0.000 5.805) 5.805 7.733 ( -0.000 0.000 0.215) 0.215 7.749 ( -0.000 -0.000 3.450) 3.450 7.791 ( -0.000 -0.000 13.657) 13.657 7.970 ( 0.000 0.000 -2.875) 2.875 7.970 ( 0.000 0.000 -2.875) 2.875 8.205 ( -0.000 -0.000 -2.727) 2.727 8.205 ( -0.000 0.000 -2.727) 2.727 8.243 ( 0.000 0.000 -16.746) 16.746 8.305 ( 0.000 0.000 -11.245) 11.245 8.529 ( 0.000 0.000 1.377) 1.377 8.529 ( 0.000 0.000 1.377) 1.377 8.644 ( 0.000 0.000 13.060) 13.060 8.644 ( -0.000 -0.000 13.060) 13.060 8.886 ( 0.000 0.000 7.680) 7.680 9.589 ( 0.000 0.000 -7.556) 7.556 9.589 ( 0.000 0.000 -7.556) 7.556 9.626 ( -0.000 -0.000 3.520) 3.520 9.694 ( 0.000 0.000 1.382) 1.382 10.040 ( 0.000 0.000 -3.275) 3.275 10.094 ( 0.000 0.000 14.401) 14.401 11.010 ( 0.000 0.000 3.077) 3.077 11.010 ( 0.000 0.000 3.077) 3.077 11.114 ( -0.000 -0.000 -1.168) 1.168 11.505 ( 0.000 0.000 -0.809) 0.809 11.641 ( 0.000 0.000 -1.188) 1.188 11.641 ( -0.000 -0.000 -1.188) 1.188 11.709 ( 0.000 0.000 -14.248) 14.248 11.917 ( 0.000 0.000 -3.316) 3.316 12.069 ( 0.000 0.000 -4.092) 4.092 12.069 ( 0.000 0.000 -4.092) 4.092 12.616 ( 0.000 0.000 -0.658) 0.658 12.665 ( 0.000 -0.000 -0.065) 0.065 14.153 ( -0.000 0.000 -0.281) 0.281 14.380 ( 0.000 0.000 -0.072) 0.072 15.028 ( 0.000 0.000 0.928) 0.928 15.028 ( 0.000 -0.000 0.928) 0.928 15.042 ( 0.000 0.000 0.728) 0.728 15.042 ( 0.000 0.000 0.728) 0.728 16.334 ( 0.000 0.000 2.518) 2.518 16.666 ( 0.000 0.000 0.809) 0.809 19.745 ( -0.000 0.000 0.318) 0.318 19.802 ( -0.000 0.000 0.545) 0.545 21.319 ( 0.000 0.000 -0.888) 0.888 21.319 ( 0.000 0.000 -0.888) 0.888 21.471 ( 0.000 0.000 -6.736) 6.736 21.471 ( 0.000 0.000 -6.736) 6.736 21.549 ( 0.000 0.000 -1.375) 1.375 22.651 ( 0.000 0.000 -10.617) 10.617 25.222 ( 0.000 0.000 -2.133) 2.133 25.516 ( 0.000 0.000 0.141) 0.141 25.697 ( 0.000 0.000 -0.145) 0.145 25.697 ( 0.000 0.000 -0.145) 0.145 25.716 ( 0.000 0.000 -1.058) 1.058 25.716 ( 0.000 0.000 -1.058) 1.058 26.136 ( 0.000 0.000 -1.824) 1.824 26.426 ( 0.000 0.000 -0.061) 0.061 26.682 ( 0.000 0.000 1.286) 1.286 26.927 ( 0.000 0.000 0.470) 0.470 27.016 ( 0.000 0.000 4.958) 4.958 27.016 ( 0.000 0.000 4.958) 4.958 27.222 ( -0.000 -0.000 0.968) 0.968 27.222 ( 0.000 0.000 0.968) 0.968 27.692 ( 0.000 0.000 6.600) 6.600 28.482 ( 0.000 0.000 0.727) 0.727 ======================= Grid point 101 (26/36) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 1.506 0.000 -6.062) 6.247 1.942 ( -9.859 0.000 16.842) 19.515 2.139 ( 6.229 0.000 13.044) 14.454 2.252 ( -3.246 0.000 -1.094) 3.426 2.306 ( 0.206 0.000 -4.046) 4.051 2.623 ( -8.507 0.000 -5.624) 10.198 2.774 ( -6.190 0.000 4.875) 7.879 2.912 ( -1.211 0.000 -1.992) 2.331 2.913 ( -2.094 0.000 2.109) 2.972 3.067 ( -8.168 0.000 7.677) 11.209 3.105 ( 4.209 0.000 6.219) 7.509 3.122 ( -3.276 0.000 9.461) 10.012 3.168 ( -2.030 0.000 3.188) 3.780 3.335 ( 0.799 0.000 1.814) 1.983 3.517 ( 12.909 0.000 0.722) 12.929 3.649 ( 1.607 0.000 4.861) 5.119 3.680 ( 0.275 0.000 3.616) 3.627 3.690 ( 0.378 0.000 -2.956) 2.980 3.932 ( 14.181 0.000 -2.534) 14.405 4.207 ( -0.502 0.000 -7.330) 7.347 4.274 ( 0.514 0.000 5.932) 5.955 4.491 ( 1.865 0.000 5.350) 5.666 4.558 ( 0.316 0.000 -3.869) 3.881 4.681 ( -4.417 0.000 -6.308) 7.701 4.693 ( 1.491 0.000 -2.222) 2.676 4.781 ( -8.209 0.000 11.852) 14.417 4.784 ( -5.472 0.000 -6.005) 8.124 5.092 ( 2.815 0.000 -8.747) 9.189 5.184 ( 14.549 0.000 -7.255) 16.258 5.331 ( -11.228 0.000 -7.494) 13.500 5.418 ( -1.999 0.000 1.138) 2.300 5.626 ( 11.417 0.000 -5.121) 12.513 5.957 ( 1.403 0.000 -9.766) 9.866 6.041 ( -2.583 0.000 1.029) 2.780 6.128 ( 5.821 0.000 -0.052) 5.822 6.140 ( 0.398 0.000 3.008) 3.034 6.333 ( -10.945 0.000 6.080) 12.520 6.378 ( -7.071 0.000 -1.313) 7.192 6.387 ( -11.067 0.000 1.163) 11.128 6.543 ( 2.176 0.000 -3.513) 4.132 6.585 ( -1.946 0.000 -0.041) 1.947 6.712 ( 0.070 0.000 0.741) 0.744 6.756 ( 4.540 0.000 5.451) 7.094 6.868 ( 2.716 0.000 -6.613) 7.149 7.189 ( 5.350 0.000 -1.847) 5.659 7.250 ( 1.490 0.000 -14.226) 14.304 7.286 ( -1.197 0.000 -18.145) 18.185 7.396 ( -8.046 0.000 11.148) 13.749 7.574 ( -6.250 0.000 8.374) 10.449 7.637 ( -0.980 0.000 0.598) 1.148 7.689 ( -4.348 0.000 3.941) 5.869 7.838 ( 6.834 0.000 0.795) 6.881 7.856 ( 3.772 0.000 6.574) 7.580 7.990 ( -3.247 0.000 -2.306) 3.982 8.009 ( -2.457 0.000 -1.323) 2.791 8.087 ( 5.481 0.000 -14.938) 15.912 8.217 ( 3.680 0.000 1.128) 3.849 8.274 ( -0.195 0.000 -5.848) 5.851 8.431 ( 3.805 0.000 2.970) 4.828 8.502 ( -6.758 0.000 5.626) 8.794 8.576 ( 3.595 0.000 1.426) 3.867 8.626 ( 1.105 0.000 2.644) 2.866 8.697 ( 3.816 0.000 2.958) 4.828 8.868 ( -2.328 0.000 4.972) 5.490 9.591 ( 0.207 0.000 -5.429) 5.433 9.648 ( -0.694 0.000 3.188) 3.263 9.747 ( 8.710 0.000 1.842) 8.902 9.902 ( 27.795 0.000 -8.471) 29.057 10.100 ( 4.219 0.000 2.052) 4.691 10.144 ( 6.305 0.000 9.112) 11.081 10.831 ( -14.317 0.000 0.819) 14.340 10.904 ( -9.619 0.000 2.056) 9.836 10.967 ( -12.134 0.000 -1.138) 12.187 11.470 ( -1.374 0.000 -0.497) 1.462 11.581 ( -7.232 0.000 -4.063) 8.295 11.656 ( -7.588 0.000 -8.532) 11.418 11.756 ( 8.815 0.000 -1.440) 8.932 12.001 ( 10.201 0.000 -3.931) 10.932 12.086 ( 0.641 0.000 -3.983) 4.035 12.189 ( 9.599 0.000 -3.481) 10.210 12.598 ( -1.948 0.000 -0.952) 2.169 12.619 ( -4.582 0.000 -0.482) 4.607 14.157 ( 0.511 0.000 -0.330) 0.608 14.335 ( -4.047 0.000 -0.077) 4.048 15.012 ( -1.421 0.000 0.717) 1.591 15.018 ( -1.664 0.000 0.897) 1.891 15.035 ( 0.193 0.000 0.665) 0.692 15.042 ( 0.039 0.000 0.851) 0.852 16.385 ( 4.672 0.000 2.434) 5.268 16.651 ( -1.576 0.000 1.093) 1.918 19.745 ( 0.133 0.000 0.285) 0.314 19.791 ( -0.917 0.000 0.472) 1.032 21.336 ( 1.553 0.000 -1.035) 1.866 21.354 ( 2.317 0.000 -2.768) 3.609 21.453 ( -0.673 0.000 -5.059) 5.104 21.467 ( -0.401 0.000 -6.628) 6.640 21.690 ( 12.777 0.000 -3.604) 13.276 22.574 ( -7.628 0.000 -10.589) 13.051 25.236 ( 1.418 0.000 -1.964) 2.422 25.453 ( -4.797 0.000 -0.475) 4.821 25.699 ( 0.090 0.000 -0.263) 0.277 25.712 ( 0.051 0.000 -0.852) 0.853 25.718 ( 1.564 0.000 -0.286) 1.590 25.763 ( 3.059 0.000 -0.416) 3.087 26.143 ( 1.038 0.000 -1.683) 1.977 26.386 ( -3.684 0.000 -0.156) 3.687 26.702 ( 1.917 0.000 1.304) 2.318 26.899 ( -2.600 0.000 0.712) 2.696 27.022 ( 0.604 0.000 5.242) 5.277 27.028 ( 0.987 0.000 5.553) 5.640 27.208 ( -1.030 0.000 0.304) 1.074 27.217 ( -0.479 0.000 0.625) 0.788 27.765 ( 6.861 0.000 6.277) 9.299 28.395 ( -8.138 0.000 1.811) 8.337 ======================= Grid point 102 (27/36) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -4.814 0.000 14.157) 14.953 1.780 ( -4.025 0.000 5.268) 6.629 2.153 ( 2.094 0.000 -9.445) 9.675 2.252 ( -5.299 0.000 -8.385) 9.919 2.384 ( 12.150 0.000 10.269) 15.908 2.603 ( 5.455 0.000 -1.487) 5.654 2.618 ( -9.927 0.000 6.950) 12.118 2.794 ( -11.627 0.000 -1.085) 11.678 2.906 ( 1.429 0.000 1.438) 2.027 2.938 ( -1.323 0.000 2.229) 2.592 3.099 ( 0.774 0.000 11.676) 11.702 3.143 ( -1.267 0.000 10.213) 10.291 3.184 ( 3.561 0.000 2.297) 4.238 3.279 ( -5.165 0.000 2.658) 5.809 3.683 ( 0.780 0.000 -0.614) 0.992 3.685 ( 0.091 0.000 1.671) 1.674 3.725 ( 4.611 0.000 3.563) 5.828 3.731 ( 4.892 0.000 -0.697) 4.941 4.096 ( 5.160 0.000 2.609) 5.782 4.238 ( -6.622 0.000 12.635) 14.265 4.378 ( 10.688 0.000 -4.979) 11.790 4.434 ( -1.713 0.000 6.617) 6.836 4.532 ( -2.018 0.000 0.771) 2.160 4.589 ( -4.865 0.000 -5.626) 7.438 4.714 ( 1.059 0.000 -8.857) 8.920 4.725 ( 0.507 0.000 0.014) 0.508 4.761 ( 6.141 0.000 -7.448) 9.653 5.019 ( -15.679 0.000 -16.113) 22.482 5.188 ( 4.274 0.000 -7.831) 8.922 5.293 ( -4.538 0.000 -1.340) 4.732 5.603 ( 18.819 0.000 -5.984) 19.748 5.824 ( 8.074 0.000 -1.292) 8.177 5.925 ( -9.572 0.000 -7.918) 12.423 5.969 ( -5.206 0.000 3.571) 6.313 6.128 ( -3.150 0.000 8.969) 9.506 6.138 ( 0.557 0.000 4.312) 4.348 6.204 ( -5.474 0.000 -1.876) 5.787 6.225 ( -7.185 0.000 -0.503) 7.203 6.349 ( 13.410 0.000 0.860) 13.438 6.545 ( -3.692 0.000 0.125) 3.694 6.593 ( 2.549 0.000 -8.278) 8.662 6.688 ( -8.167 0.000 -3.551) 8.906 6.741 ( 4.242 0.000 1.612) 4.538 6.865 ( -4.595 0.000 -2.453) 5.209 7.196 ( 0.230 0.000 -10.938) 10.941 7.256 ( -1.953 0.000 -14.219) 14.352 7.346 ( 3.245 0.000 13.080) 13.476 7.434 ( -6.543 0.000 9.071) 11.184 7.465 ( 11.958 0.000 -1.842) 12.099 7.612 ( -3.616 0.000 4.212) 5.551 7.652 ( 3.121 0.000 0.249) 3.131 7.808 ( -9.968 0.000 -1.486) 10.078 7.939 ( 1.862 0.000 3.719) 4.159 7.966 ( -0.722 0.000 1.816) 1.954 7.994 ( 8.885 0.000 -4.990) 10.190 8.198 ( -7.797 0.000 1.781) 7.998 8.249 ( 6.482 0.000 -6.258) 9.010 8.314 ( -2.923 0.000 2.376) 3.767 8.423 ( 6.114 0.000 0.511) 6.135 8.464 ( 1.488 0.000 6.894) 7.053 8.611 ( -0.837 0.000 -1.078) 1.365 8.626 ( -2.208 0.000 -2.890) 3.637 8.749 ( 2.009 0.000 -2.036) 2.861 8.799 ( -3.393 0.000 0.278) 3.404 9.598 ( 0.455 0.000 -1.221) 1.303 9.616 ( -1.522 0.000 1.620) 2.223 9.982 ( 12.760 0.000 3.367) 13.197 10.156 ( -1.240 0.000 7.156) 7.262 10.339 ( 11.440 0.000 3.300) 11.906 10.459 ( 12.084 0.000 1.904) 12.233 10.579 ( -6.005 0.000 -0.126) 6.006 10.690 ( -12.681 0.000 -0.745) 12.703 10.779 ( 8.745 0.000 -9.915) 13.220 11.245 ( -23.636 0.000 -12.126) 26.565 11.483 ( 2.428 0.000 -0.376) 2.456 11.551 ( -4.010 0.000 -1.178) 4.180 11.928 ( 7.507 0.000 -1.911) 7.746 12.043 ( -3.707 0.000 -2.380) 4.405 12.257 ( 12.225 0.000 -3.430) 12.698 12.381 ( 8.099 0.000 -2.265) 8.410 12.483 ( -8.409 0.000 -1.946) 8.631 12.529 ( -5.076 0.000 -1.748) 5.369 14.181 ( 2.085 0.000 -0.357) 2.115 14.245 ( -4.168 0.000 -0.218) 4.174 14.985 ( -0.887 0.000 0.582) 1.061 14.986 ( -1.026 0.000 0.638) 1.209 15.041 ( 0.244 0.000 0.780) 0.817 15.043 ( -0.007 0.000 0.843) 0.843 16.497 ( 5.719 0.000 2.151) 6.110 16.597 ( -3.899 0.000 1.663) 4.239 19.752 ( 0.604 0.000 0.256) 0.657 19.770 ( -1.079 0.000 0.331) 1.128 21.370 ( 1.443 0.000 -1.789) 2.298 21.382 ( 0.349 0.000 -3.284) 3.302 21.449 ( 0.177 0.000 -4.873) 4.876 21.457 ( -0.536 0.000 -6.062) 6.086 22.014 ( 17.740 0.000 -7.388) 19.217 22.348 ( -14.431 0.000 -9.919) 17.511 25.281 ( 3.001 0.000 -1.568) 3.387 25.357 ( -4.446 0.000 -1.086) 4.576 25.702 ( 0.217 0.000 -0.453) 0.502 25.707 ( -0.306 0.000 -0.720) 0.782 25.763 ( 2.338 0.000 -0.194) 2.347 25.794 ( -0.266 0.000 -0.143) 0.302 26.193 ( 4.017 0.000 -1.132) 4.174 26.292 ( -5.281 0.000 -0.498) 5.304 26.757 ( 3.383 0.000 1.296) 3.623 26.832 ( -3.809 0.000 1.113) 3.969 27.037 ( 0.685 0.000 6.006) 6.045 27.043 ( 0.229 0.000 6.444) 6.448 27.195 ( -0.037 0.000 -0.713) 0.714 27.204 ( -0.712 0.000 -0.251) 0.755 27.949 ( 10.911 0.000 5.420) 12.184 28.185 ( -11.827 0.000 3.870) 12.444 ======================= Grid point 106 (28/36) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 0.404 0.404 -2.963) 3.018 1.989 ( -2.456 -2.456 13.144) 13.595 2.039 ( -4.334 -4.334 5.217) 8.048 2.099 ( -4.273 -4.273 7.718) 9.802 2.428 ( 2.859 2.859 -6.780) 7.894 2.581 ( -5.267 -5.267 -3.875) 8.396 2.620 ( -9.120 -9.120 1.863) 13.031 2.791 ( -5.217 -5.217 0.275) 7.383 2.814 ( -6.104 -6.104 -3.199) 9.207 3.022 ( -2.537 -2.537 11.119) 11.683 3.034 ( -7.421 -7.421 6.751) 12.478 3.216 ( 5.351 5.351 8.338) 11.260 3.252 ( -0.806 -0.806 0.902) 1.454 3.319 ( 2.289 2.289 4.106) 5.229 3.561 ( 4.998 4.998 6.144) 9.365 3.622 ( -1.208 -1.208 7.503) 7.695 3.668 ( 2.056 2.056 3.528) 4.572 3.886 ( 6.832 6.832 -2.188) 9.907 3.981 ( 5.818 5.818 -3.837) 9.079 4.201 ( 1.110 1.110 -4.948) 5.191 4.282 ( 2.285 2.285 4.420) 5.475 4.527 ( 2.139 2.139 2.015) 3.634 4.591 ( -3.256 -3.256 0.689) 4.656 4.646 ( 5.230 5.230 -12.657) 14.659 4.670 ( -7.143 -7.143 6.542) 12.035 4.772 ( 4.206 4.206 -0.978) 6.028 4.893 ( -4.728 -4.728 -8.015) 10.438 4.907 ( 3.824 3.824 -3.383) 6.379 5.178 ( -9.948 -9.948 -8.009) 16.189 5.393 ( 4.735 4.735 1.667) 6.900 5.508 ( 9.429 9.429 -6.610) 14.882 5.693 ( 6.731 6.731 -3.599) 10.176 5.883 ( -4.831 -4.831 -11.562) 13.430 6.039 ( -1.305 -1.305 -0.515) 1.916 6.129 ( -0.182 -0.182 3.018) 3.029 6.172 ( 4.935 4.935 1.647) 7.172 6.173 ( -7.118 -7.118 -2.444) 10.359 6.392 ( -4.528 -4.528 3.209) 7.162 6.417 ( -2.964 -2.964 -1.835) 4.575 6.511 ( -1.257 -1.257 -4.447) 4.789 6.683 ( 7.025 7.025 10.883) 14.735 6.687 ( -0.071 -0.071 -3.423) 3.425 6.729 ( -2.662 -2.662 0.367) 3.782 6.920 ( 2.675 2.675 -2.599) 4.590 7.035 ( -5.521 -5.521 -7.305) 10.693 7.232 ( -1.122 -1.122 -9.392) 9.525 7.348 ( -3.417 -3.417 14.839) 15.606 7.418 ( -0.076 -0.076 -7.132) 7.133 7.551 ( 4.721 4.721 -4.118) 7.844 7.658 ( -1.518 -1.518 7.390) 7.696 7.712 ( -0.391 -0.391 -0.680) 0.876 7.731 ( -1.749 -1.749 2.141) 3.272 7.935 ( -1.370 -1.370 -4.246) 4.667 7.989 ( 5.704 5.704 6.229) 10.192 8.036 ( -0.122 -0.122 -3.653) 3.658 8.140 ( 4.467 4.467 -11.767) 13.356 8.228 ( 2.689 2.689 1.884) 4.243 8.237 ( -1.237 -1.237 -2.381) 2.955 8.423 ( -2.215 -2.215 7.241) 7.889 8.497 ( -0.669 -0.669 2.085) 2.290 8.589 ( -1.832 -1.832 6.843) 7.317 8.650 ( 2.194 2.194 -0.973) 3.252 8.659 ( -0.333 -0.333 -2.667) 2.708 8.848 ( -2.781 -2.781 1.723) 4.294 9.517 ( -2.797 -2.797 -2.304) 4.578 9.663 ( -1.071 -1.071 -2.337) 2.785 9.817 ( 6.794 6.794 3.123) 10.102 10.130 ( 9.312 9.312 -1.285) 13.231 10.178 ( 4.592 4.592 12.676) 14.242 10.234 ( 18.901 18.901 -5.369) 27.263 10.713 ( -8.318 -8.318 -0.096) 11.764 10.851 ( -5.480 -5.480 -1.152) 7.835 10.883 ( -7.653 -7.653 -0.943) 10.863 11.374 ( -6.061 -6.061 -0.866) 8.616 11.485 ( -6.770 -6.770 -1.304) 9.662 11.690 ( -3.139 -3.139 -9.739) 10.703 11.886 ( 7.591 7.591 -0.837) 10.768 11.929 ( 0.952 0.952 -3.771) 4.004 12.152 ( 4.208 4.208 -3.900) 7.116 12.288 ( 7.457 7.457 -2.546) 10.849 12.524 ( -5.516 -5.516 -1.306) 7.909 12.637 ( 0.014 0.014 -1.398) 1.398 14.159 ( 0.259 0.259 -0.385) 0.531 14.297 ( -3.273 -3.273 -0.156) 4.631 14.987 ( -1.732 -1.732 0.771) 2.568 14.994 ( -1.910 -1.910 0.788) 2.814 15.046 ( 0.611 0.611 0.691) 1.107 15.049 ( 0.329 0.329 0.756) 0.887 16.431 ( 3.963 3.963 2.839) 6.283 16.654 ( 0.158 0.158 0.638) 0.676 19.745 ( -0.029 -0.029 0.281) 0.285 19.783 ( -0.793 -0.793 0.362) 1.179 21.241 ( -2.139 -2.139 -0.275) 3.038 21.371 ( -3.446 -3.446 -3.773) 6.163 21.525 ( 3.603 3.603 -5.843) 7.753 21.585 ( 9.727 9.727 -7.398) 15.620 21.721 ( 5.503 5.503 -3.464) 8.519 22.504 ( -6.935 -6.935 -10.638) 14.469 25.247 ( 1.031 1.031 -1.775) 2.297 25.415 ( -3.266 -3.266 -0.795) 4.686 25.680 ( -0.796 -0.796 -0.432) 1.205 25.692 ( -0.957 -0.957 -0.831) 1.588 25.758 ( 2.707 2.707 -0.187) 3.833 25.812 ( 3.145 3.145 0.012) 4.448 26.144 ( 0.470 0.470 -1.585) 1.719 26.353 ( -3.192 -3.192 -0.289) 4.524 26.719 ( 1.628 1.628 1.313) 2.651 26.881 ( -1.843 -1.843 0.793) 2.725 26.991 ( -1.212 -1.212 5.404) 5.670 27.073 ( 2.363 2.363 6.205) 7.047 27.136 ( -3.037 -3.037 0.756) 4.360 27.286 ( 2.815 2.815 -0.849) 4.071 27.809 ( 4.421 4.421 6.235) 8.829 28.320 ( -7.022 -7.022 2.630) 10.272 ======================= Grid point 107 (29/36) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -5.713 -0.974 6.355) 8.600 1.847 ( -6.899 0.608 8.064) 10.630 2.017 ( 4.104 -6.408 -6.692) 10.133 2.224 ( 8.208 -8.162 9.153) 14.757 2.367 ( -6.882 0.589 -5.255) 8.679 2.437 ( -2.794 -11.457 -0.760) 11.817 2.549 ( -3.048 -10.822 4.592) 12.144 2.722 ( -1.558 -6.431 -0.807) 6.666 2.761 ( -0.484 -4.381 -4.256) 6.127 2.848 ( -6.730 -5.519 5.672) 10.388 3.024 ( 0.827 -2.521 9.591) 9.952 3.220 ( -0.990 2.721 1.559) 3.288 3.276 ( 1.319 1.222 6.984) 7.212 3.322 ( -1.609 2.499 4.633) 5.505 3.607 ( 0.559 -2.746 10.237) 10.614 3.639 ( 1.076 4.279 7.845) 9.001 3.748 ( 3.999 -2.897 9.803) 10.977 3.920 ( -1.156 10.029 -3.397) 10.652 4.073 ( 2.972 1.290 -1.588) 3.609 4.336 ( 4.362 -2.440 -5.188) 7.204 4.348 ( 7.549 0.165 -1.075) 7.627 4.473 ( -5.887 2.971 3.623) 7.524 4.534 ( -0.645 4.191 1.687) 4.564 4.555 ( -4.118 -3.678 -0.424) 5.537 4.725 ( -0.818 2.786 -14.121) 14.417 4.811 ( -0.547 5.530 2.713) 6.184 4.853 ( 4.230 6.371 -5.566) 9.459 4.977 ( -5.480 -0.373 -7.371) 9.193 5.105 ( 8.837 -2.866 -8.941) 12.894 5.328 ( -7.597 2.327 -4.196) 8.985 5.757 ( 11.452 10.146 -5.622) 16.300 5.823 ( 1.221 -11.230 -5.940) 12.763 5.860 ( 4.450 2.914 -2.495) 5.875 5.999 ( -4.304 2.590 0.267) 5.031 6.047 ( -2.724 2.809 -0.098) 3.914 6.141 ( 0.780 0.314 1.932) 2.107 6.259 ( -3.315 4.331 2.964) 6.208 6.309 ( -4.052 1.381 0.729) 4.343 6.318 ( 5.195 -4.780 -2.768) 7.583 6.487 ( -6.354 -2.431 -1.477) 6.962 6.656 ( 2.896 -3.133 -5.079) 6.633 6.712 ( -0.828 5.126 -6.855) 8.599 6.750 ( 1.326 3.178 1.948) 3.956 6.852 ( -6.375 -1.612 -2.309) 6.970 7.068 ( 2.745 -5.502 -5.243) 8.081 7.217 ( -2.800 -0.444 -1.422) 3.172 7.327 ( 5.055 -2.965 10.437) 11.970 7.377 ( -1.478 -3.815 6.202) 7.430 7.592 ( -3.727 3.534 11.895) 12.957 7.643 ( 1.300 1.360 -2.630) 3.233 7.682 ( -2.263 -2.493 1.337) 3.623 7.774 ( 6.729 0.337 -7.600) 10.156 7.904 ( -3.641 4.963 -6.201) 8.737 7.986 ( -2.582 2.741 1.139) 3.934 8.077 ( 2.948 3.593 8.524) 9.709 8.222 ( 1.549 0.468 -4.550) 4.829 8.261 ( -0.051 2.912 -0.031) 2.912 8.323 ( 5.935 -2.834 0.867) 6.634 8.402 ( 3.219 -1.095 -1.318) 3.647 8.437 ( -3.864 -1.050 4.527) 6.044 8.563 ( -1.186 -3.455 -1.494) 3.947 8.640 ( -1.358 0.429 -2.833) 3.171 8.701 ( 1.710 -3.204 -1.998) 4.145 8.764 ( -4.127 -3.759 -1.870) 5.887 9.482 ( -0.930 -5.199 1.608) 5.521 9.642 ( -0.518 -1.643 -5.036) 5.323 9.994 ( 9.512 1.183 5.481) 11.042 10.191 ( -3.261 -0.995 2.763) 4.388 10.305 ( 5.944 4.216 10.159) 12.502 10.489 ( 4.746 0.764 2.835) 5.581 10.671 ( -8.742 3.817 -1.139) 9.607 10.688 ( -8.887 0.053 -0.777) 8.921 10.895 ( 24.081 14.465 -12.004) 30.549 11.302 ( -3.151 -9.088 -2.610) 9.967 11.364 ( -6.816 -6.872 -2.094) 9.902 11.422 ( -15.076 1.345 -7.151) 16.740 12.028 ( 5.095 5.363 -0.865) 7.448 12.046 ( 4.583 -4.940 -1.934) 7.010 12.227 ( 4.983 2.996 -4.394) 7.288 12.375 ( -7.040 -5.849 -2.170) 9.406 12.443 ( 4.349 2.883 -0.824) 5.283 12.614 ( -1.849 4.470 -3.760) 6.126 14.175 ( 1.495 -0.524 -0.405) 1.635 14.226 ( -3.268 -1.675 -0.390) 3.693 14.956 ( -0.995 -1.828 0.836) 2.243 14.963 ( -0.884 -2.070 0.578) 2.324 15.051 ( 0.064 0.833 0.805) 1.160 15.056 ( 0.230 0.597 0.577) 0.861 16.510 ( 2.876 1.335 4.286) 5.331 16.650 ( -0.472 4.370 -0.850) 4.477 19.747 ( 0.216 -0.498 0.391) 0.669 19.765 ( -0.712 -0.383 0.070) 0.811 21.240 ( 1.306 -4.531 -0.339) 4.728 21.304 ( -2.799 -5.880 -2.286) 6.902 21.576 ( 1.401 9.926 -4.952) 11.181 21.658 ( 0.574 11.842 -8.257) 14.447 21.989 ( 16.549 -2.538 -7.926) 18.523 22.298 ( -13.222 -5.006 -10.220) 17.445 25.279 ( 2.060 -0.149 -1.211) 2.394 25.345 ( -3.182 -1.029 -1.447) 3.644 25.668 ( -0.358 -1.473 -0.384) 1.563 25.682 ( -0.157 -2.056 -1.016) 2.299 25.813 ( 2.358 3.927 0.234) 4.587 25.849 ( 0.188 3.759 0.084) 3.764 26.179 ( 3.057 -1.230 -0.962) 3.433 26.270 ( -4.473 -2.009 -0.838) 4.975 26.765 ( 2.885 0.836 1.280) 3.265 26.828 ( -3.120 -0.360 1.072) 3.319 26.975 ( -0.352 -2.757 5.743) 6.380 27.092 ( -0.797 -2.371 1.601) 2.971 27.115 ( 0.946 1.459 6.079) 6.323 27.321 ( 0.703 5.825 -2.192) 6.264 27.943 ( 8.651 -0.292 5.651) 10.337 28.140 ( -10.077 -4.210 4.258) 11.721 ======================= Grid point 112 (30/36) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -3.053 -3.053 1.494) 4.569 1.725 ( -5.261 -5.261 -2.755) 7.934 2.020 ( 1.893 1.893 0.591) 2.742 2.133 ( 1.737 1.737 8.367) 8.720 2.222 ( -6.861 -6.861 -0.999) 9.755 2.272 ( -7.597 -7.597 -3.122) 11.188 2.398 ( -3.330 -3.330 16.077) 16.753 2.679 ( -1.686 -1.686 -1.543) 2.840 2.683 ( 0.029 0.029 -7.046) 7.046 2.728 ( -5.166 -5.166 3.057) 7.920 3.022 ( 0.646 0.646 7.433) 7.489 3.221 ( -0.709 -0.709 -1.743) 2.011 3.263 ( -0.759 -0.759 5.806) 5.904 3.362 ( 1.079 1.079 3.313) 3.648 3.593 ( 0.020 0.020 18.267) 18.267 3.629 ( -2.581 -2.581 17.188) 17.571 3.799 ( 4.168 4.168 9.358) 11.060 4.074 ( 3.451 3.451 -6.669) 8.264 4.106 ( 2.832 2.832 -4.197) 5.802 4.273 ( -2.699 -2.699 -13.340) 13.875 4.355 ( 1.914 1.914 0.853) 2.838 4.446 ( -2.497 -2.497 4.930) 6.065 4.456 ( -5.844 -5.844 -3.666) 9.042 4.576 ( 0.550 0.550 1.009) 1.274 4.843 ( 0.655 0.655 7.618) 7.674 4.853 ( 4.238 4.238 -10.696) 12.261 4.918 ( -1.668 -1.668 -10.213) 10.482 5.084 ( 5.814 5.814 3.227) 8.833 5.197 ( 13.044 13.044 -10.311) 21.133 5.409 ( 1.952 1.952 -4.335) 5.139 5.589 ( -6.559 -6.559 -12.443) 15.520 5.766 ( -8.028 -8.028 -9.176) 14.597 6.032 ( 7.549 7.549 -0.703) 10.699 6.063 ( 2.663 2.663 -5.219) 6.436 6.108 ( 4.392 4.392 -7.128) 9.455 6.161 ( 1.764 1.764 4.866) 5.468 6.190 ( -3.023 -3.023 0.584) 4.315 6.315 ( 1.619 1.619 3.846) 4.476 6.327 ( -7.018 -7.018 1.108) 9.987 6.477 ( 1.617 1.617 -1.799) 2.909 6.601 ( 3.256 3.256 -3.706) 5.911 6.739 ( -5.161 -5.161 -6.517) 9.784 6.749 ( -3.201 -3.201 -3.906) 5.979 6.801 ( 1.689 1.689 -9.469) 9.766 7.168 ( 5.802 5.802 15.370) 17.423 7.206 ( -2.710 -2.710 3.939) 5.496 7.233 ( -1.968 -1.968 -1.629) 3.225 7.292 ( -0.340 -0.340 6.452) 6.470 7.619 ( -1.549 -1.549 1.428) 2.615 7.651 ( 1.146 1.146 14.307) 14.399 7.680 ( -0.933 -0.933 0.779) 1.532 7.704 ( -2.043 -2.043 2.790) 4.017 8.045 ( 1.501 1.501 3.043) 3.710 8.058 ( 1.254 1.254 4.454) 4.794 8.107 ( 4.715 4.715 -5.074) 8.379 8.229 ( -0.984 -0.984 4.755) 4.955 8.286 ( -5.087 -5.087 -1.509) 7.351 8.323 ( 4.454 4.454 -4.813) 7.927 8.359 ( 3.746 3.746 -2.313) 5.781 8.439 ( -0.455 -0.455 -1.793) 1.905 8.507 ( -2.524 -2.524 -4.657) 5.867 8.635 ( -1.849 -1.849 -7.277) 7.732 8.656 ( -0.859 -0.859 -2.510) 2.789 8.667 ( -3.700 -3.700 -2.002) 5.602 9.416 ( -1.490 -1.490 2.064) 2.950 9.602 ( -1.249 -1.249 -7.510) 7.715 10.036 ( 2.919 2.919 7.762) 8.791 10.114 ( -4.460 -4.460 7.513) 9.810 10.471 ( 7.904 7.904 6.484) 12.922 10.543 ( 4.642 4.642 0.665) 6.598 10.651 ( -2.824 -2.824 -0.752) 4.063 10.717 ( -0.314 -0.314 -2.617) 2.654 11.085 ( -5.760 -5.760 -1.066) 8.216 11.133 ( -9.270 -9.270 -1.515) 13.197 11.270 ( 17.957 17.957 -8.072) 26.647 11.530 ( -3.047 -3.047 -5.841) 7.258 11.926 ( -0.117 -0.117 -4.281) 4.285 12.039 ( -5.715 -5.715 -2.318) 8.408 12.310 ( 2.464 2.464 -3.576) 4.993 12.313 ( 0.504 0.504 -3.033) 3.116 12.474 ( 0.337 0.337 2.251) 2.301 12.683 ( 1.957 1.957 -6.380) 6.955 14.168 ( -0.052 -0.052 -0.350) 0.357 14.192 ( -1.242 -1.242 -0.798) 1.930 14.927 ( -0.888 -0.888 0.750) 1.463 14.928 ( -0.992 -0.992 0.757) 1.594 15.063 ( 0.240 0.240 0.610) 0.698 15.063 ( 0.184 0.184 0.589) 0.644 16.538 ( 0.939 0.939 6.218) 6.358 16.728 ( 2.421 2.421 -3.335) 4.779 19.737 ( -0.298 -0.298 0.559) 0.700 19.758 ( -0.232 -0.232 -0.299) 0.444 21.191 ( -0.491 -0.491 0.615) 0.928 21.216 ( -2.835 -2.835 0.001) 4.009 21.755 ( 7.453 7.453 -6.070) 12.163 21.896 ( 2.677 2.677 -4.918) 6.206 21.930 ( 5.208 5.208 -13.861) 15.696 22.148 ( -9.679 -9.679 -10.787) 17.428 25.277 ( 0.030 0.030 -0.445) 0.447 25.325 ( -0.717 -0.717 -2.186) 2.410 25.650 ( -0.520 -0.520 -0.684) 1.004 25.652 ( -0.719 -0.719 -0.759) 1.269 25.888 ( 2.937 2.937 0.481) 4.181 25.908 ( 1.353 1.353 0.672) 2.028 26.157 ( -0.522 -0.522 -0.216) 0.769 26.223 ( -1.998 -1.998 -2.002) 3.463 26.788 ( 1.366 1.366 1.183) 2.266 26.815 ( -1.054 -1.054 1.038) 1.816 26.935 ( -1.113 -1.113 5.675) 5.889 27.040 ( -1.411 -1.411 0.693) 2.113 27.158 ( 1.330 1.330 8.324) 8.534 27.413 ( 2.711 2.711 -4.071) 5.592 27.958 ( 2.226 2.226 5.901) 6.688 28.037 ( -5.204 -5.204 5.228) 9.027 ======================= Grid point 125 (31/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 -0.000) 0.000 2.256 ( 0.000 0.000 -0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.924 ( -0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 -0.000) 0.000 3.250 ( 0.000 0.000 -0.000) 0.000 3.261 ( -0.000 -0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.323 ( -0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.641 ( -0.000 0.000 0.000) 0.000 3.642 ( -0.000 0.000 0.000) 0.000 3.642 ( -0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 4.232 ( -0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.492 ( -0.000 0.000 -0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 -0.000) 0.000 4.702 ( -0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 -0.000 0.000) 0.000 5.126 ( -0.000 0.000 0.000) 0.000 5.379 ( -0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.614 ( -0.000 0.000 0.000) 0.000 6.618 ( -0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.796 ( 0.000 0.000 0.000) 0.000 6.796 ( 0.000 -0.000 0.000) 0.000 7.035 ( -0.000 0.000 0.000) 0.000 7.035 ( 0.000 0.000 0.000) 0.000 7.157 ( -0.000 -0.000 0.000) 0.000 7.613 ( -0.000 -0.000 0.000) 0.000 7.726 ( -0.000 -0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 7.781 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 -0.000) 0.000 7.932 ( -0.000 0.000 -0.000) 0.000 8.038 ( 0.000 0.000 0.000) 0.000 8.055 ( 0.000 0.000 0.000) 0.000 8.083 ( 0.000 0.000 -0.000) 0.000 8.180 ( 0.000 0.000 0.000) 0.000 8.180 ( 0.000 0.000 0.000) 0.000 8.542 ( -0.000 0.000 0.000) 0.000 8.542 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 9.502 ( 0.000 0.000 0.000) 0.000 9.502 ( -0.000 0.000 0.000) 0.000 9.661 ( 0.000 0.000 0.000) 0.000 9.707 ( 0.000 0.000 0.000) 0.000 10.005 ( 0.000 0.000 0.000) 0.000 10.254 ( 0.000 0.000 0.000) 0.000 11.040 ( -0.000 0.000 0.000) 0.000 11.040 ( 0.000 0.000 0.000) 0.000 11.102 ( -0.000 -0.000 0.000) 0.000 11.496 ( 0.000 0.000 0.000) 0.000 11.550 ( 0.000 0.000 0.000) 0.000 11.630 ( 0.000 0.000 0.000) 0.000 11.630 ( 0.000 0.000 0.000) 0.000 11.884 ( -0.000 0.000 0.000) 0.000 12.027 ( 0.000 0.000 0.000) 0.000 12.027 ( -0.000 0.000 0.000) 0.000 12.609 ( 0.000 0.000 0.000) 0.000 12.664 ( -0.000 -0.000 0.000) 0.000 14.151 ( 0.000 0.000 0.000) 0.000 14.380 ( 0.000 0.000 0.000) 0.000 15.038 ( 0.000 0.000 0.000) 0.000 15.038 ( 0.000 0.000 0.000) 0.000 15.050 ( 0.000 0.000 0.000) 0.000 15.050 ( -0.000 -0.000 0.000) 0.000 16.358 ( 0.000 0.000 0.000) 0.000 16.674 ( 0.000 -0.000 0.000) 0.000 19.748 ( 0.000 0.000 0.000) 0.000 19.807 ( 0.000 0.000 0.000) 0.000 21.320 ( 0.000 0.000 0.000) 0.000 21.320 ( 0.000 -0.000 0.000) 0.000 21.394 ( 0.000 0.000 -0.000) 0.000 21.394 ( -0.000 -0.000 -0.000) 0.000 21.535 ( 0.000 0.000 0.000) 0.000 22.545 ( 0.000 0.000 0.000) 0.000 25.203 ( 0.000 -0.000 0.000) 0.000 25.518 ( 0.000 0.000 0.000) 0.000 25.696 ( 0.000 0.000 0.000) 0.000 25.696 ( 0.000 0.000 0.000) 0.000 25.705 ( -0.000 -0.000 0.000) 0.000 25.705 ( 0.000 0.000 0.000) 0.000 26.118 ( 0.000 0.000 0.000) 0.000 26.426 ( -0.000 0.000 0.000) 0.000 26.695 ( 0.000 0.000 0.000) 0.000 26.932 ( -0.000 0.000 0.000) 0.000 27.069 ( 0.000 0.000 0.000) 0.000 27.069 ( -0.000 -0.000 0.000) 0.000 27.228 ( 0.000 0.000 0.000) 0.000 27.228 ( 0.000 0.000 0.000) 0.000 27.756 ( 0.000 0.000 0.000) 0.000 28.489 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 127 (32/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 4.741 0.000 0.000) 4.741 2.155 ( -8.701 0.000 0.000) 8.701 2.193 ( -7.251 0.000 0.000) 7.251 2.225 ( -2.693 0.000 -0.000) 2.693 2.332 ( 7.219 0.000 0.000) 7.219 2.557 ( -8.350 0.000 0.000) 8.350 2.851 ( -1.421 0.000 0.000) 1.421 2.858 ( -5.999 0.000 -0.000) 5.999 2.928 ( -3.288 0.000 0.000) 3.288 3.127 ( -11.796 0.000 0.000) 11.796 3.172 ( 9.882 0.000 0.000) 9.882 3.177 ( -1.344 0.000 0.000) 1.344 3.250 ( -2.320 0.000 0.000) 2.320 3.333 ( -0.399 0.000 0.000) 0.399 3.512 ( 11.498 0.000 0.000) 11.498 3.663 ( 1.309 0.000 0.000) 1.309 3.710 ( 4.643 0.000 0.000) 4.643 3.718 ( 2.202 0.000 -0.000) 2.202 3.909 ( 11.157 0.000 0.000) 11.157 4.130 ( -3.474 0.000 0.000) 3.474 4.365 ( 9.543 0.000 0.000) 9.543 4.496 ( 0.395 0.000 0.000) 0.395 4.519 ( -0.425 0.000 0.000) 0.425 4.621 ( -2.099 0.000 -0.000) 2.099 4.710 ( -5.976 0.000 0.000) 5.976 4.713 ( 1.170 0.000 -0.000) 1.170 4.970 ( -2.909 0.000 0.000) 2.909 5.060 ( -3.868 0.000 0.000) 3.868 5.102 ( 17.742 0.000 0.000) 17.742 5.129 ( -25.438 0.000 -0.000) 25.438 5.439 ( -5.544 0.000 0.000) 5.544 5.574 ( 13.929 0.000 0.000) 13.929 5.862 ( 3.667 0.000 0.000) 3.667 6.069 ( 1.268 0.000 0.000) 1.268 6.118 ( 6.727 0.000 0.000) 6.727 6.165 ( -1.601 0.000 0.000) 1.601 6.309 ( -11.444 0.000 0.000) 11.444 6.382 ( -4.177 0.000 0.000) 4.177 6.486 ( 0.225 0.000 -0.000) 0.225 6.492 ( -11.065 0.000 0.000) 11.065 6.571 ( -4.165 0.000 0.000) 4.165 6.786 ( -0.404 0.000 0.000) 0.404 6.805 ( 5.964 0.000 0.000) 5.964 6.897 ( 4.111 0.000 0.000) 4.111 6.999 ( -3.408 0.000 -0.000) 3.408 7.056 ( 1.473 0.000 0.000) 1.473 7.170 ( 7.662 0.000 0.000) 7.662 7.633 ( 0.146 0.000 0.000) 0.146 7.643 ( -0.317 0.000 0.000) 0.317 7.664 ( -6.058 0.000 0.000) 6.058 7.724 ( -3.914 0.000 0.000) 3.914 7.725 ( -8.515 0.000 0.000) 8.515 7.889 ( -2.643 0.000 0.000) 2.643 7.922 ( 11.652 0.000 0.000) 11.652 8.008 ( 0.014 0.000 -0.000) 0.014 8.038 ( -3.424 0.000 0.000) 3.424 8.164 ( 6.402 0.000 -0.000) 6.402 8.232 ( 7.074 0.000 0.000) 7.074 8.442 ( 10.168 0.000 0.000) 10.168 8.542 ( -1.679 0.000 0.000) 1.679 8.592 ( 3.715 0.000 0.000) 3.715 8.682 ( -8.987 0.000 0.000) 8.987 8.753 ( -3.108 0.000 0.000) 3.108 8.913 ( -4.820 0.000 0.000) 4.820 9.533 ( 2.672 0.000 0.000) 2.672 9.684 ( -2.116 0.000 0.000) 2.116 9.763 ( 10.970 0.000 0.000) 10.970 9.813 ( 27.254 0.000 0.000) 27.254 10.081 ( 6.880 0.000 0.000) 6.880 10.293 ( 4.109 0.000 0.000) 4.109 10.828 ( -16.109 0.000 0.000) 16.109 10.929 ( -10.453 0.000 0.000) 10.453 10.951 ( -12.313 0.000 0.000) 12.313 11.465 ( -1.131 0.000 0.000) 1.131 11.498 ( -11.100 0.000 0.000) 11.100 11.603 ( -2.452 0.000 0.000) 2.452 11.742 ( 8.590 0.000 0.000) 8.590 11.962 ( 10.513 0.000 0.000) 10.513 12.047 ( 0.524 0.000 0.000) 0.524 12.154 ( 10.089 0.000 0.000) 10.089 12.588 ( -2.240 0.000 0.000) 2.240 12.614 ( -5.004 0.000 0.000) 5.004 14.154 ( 0.473 0.000 0.000) 0.473 14.334 ( -4.070 0.000 0.000) 4.070 15.020 ( -1.526 0.000 0.000) 1.526 15.027 ( -1.895 0.000 0.000) 1.895 15.042 ( 0.350 0.000 0.000) 0.350 15.051 ( 0.074 0.000 0.000) 0.074 16.409 ( 4.578 0.000 0.000) 4.578 16.661 ( -1.353 0.000 0.000) 1.353 19.748 ( 0.108 0.000 0.000) 0.108 19.796 ( -0.985 0.000 0.000) 0.985 21.330 ( 0.828 0.000 0.000) 0.828 21.339 ( 1.690 0.000 0.000) 1.690 21.388 ( -0.596 0.000 -0.000) 0.596 21.399 ( 0.381 0.000 0.000) 0.381 21.655 ( 11.283 0.000 0.000) 11.283 22.469 ( -7.485 0.000 0.000) 7.485 25.218 ( 1.552 0.000 0.000) 1.552 25.449 ( -5.147 0.000 0.000) 5.147 25.696 ( 0.018 0.000 0.000) 0.018 25.703 ( -0.126 0.000 0.000) 0.126 25.716 ( 1.813 0.000 0.000) 1.813 25.759 ( 3.370 0.000 0.000) 3.370 26.126 ( 1.194 0.000 0.000) 1.194 26.385 ( -3.788 0.000 0.000) 3.788 26.715 ( 1.926 0.000 0.000) 1.926 26.906 ( -2.407 0.000 0.000) 2.407 27.080 ( 1.071 0.000 0.000) 1.071 27.091 ( 2.034 0.000 0.000) 2.034 27.203 ( -2.137 0.000 0.000) 2.137 27.218 ( -0.995 0.000 0.000) 0.995 27.826 ( 6.567 0.000 0.000) 6.567 28.412 ( -7.253 0.000 0.000) 7.253 ======================= Grid point 129 (33/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 9.414 0.000 -0.000) 9.414 1.986 ( -5.714 0.000 0.000) 5.714 1.996 ( -7.222 0.000 0.000) 7.222 2.093 ( -9.708 0.000 -0.000) 9.708 2.526 ( 11.407 0.000 0.000) 11.407 2.564 ( 5.524 0.000 0.000) 5.524 2.709 ( -8.042 0.000 0.000) 8.042 2.762 ( -10.280 0.000 0.000) 10.280 2.912 ( 1.568 0.000 0.000) 1.568 2.956 ( -2.877 0.000 0.000) 2.877 3.202 ( 3.135 0.000 -0.000) 3.135 3.219 ( 0.740 0.000 0.000) 0.740 3.259 ( -0.806 0.000 0.000) 0.806 3.285 ( -4.093 0.000 0.000) 4.093 3.685 ( 0.910 0.000 -0.000) 0.910 3.705 ( 6.452 0.000 0.000) 6.452 3.707 ( -1.423 0.000 0.000) 1.423 3.759 ( 0.383 0.000 0.000) 0.383 4.224 ( 16.259 0.000 0.000) 16.259 4.235 ( 13.222 0.000 0.000) 13.222 4.439 ( -3.665 0.000 0.000) 3.665 4.512 ( -1.305 0.000 0.000) 1.305 4.518 ( 2.417 0.000 0.000) 2.417 4.584 ( -4.751 0.000 0.000) 4.751 4.600 ( -2.675 0.000 0.000) 2.675 4.630 ( -20.899 0.000 -0.000) 20.899 4.747 ( 2.062 0.000 0.000) 2.062 4.819 ( -7.045 0.000 0.000) 7.045 5.103 ( 7.081 0.000 0.000) 7.081 5.286 ( -9.288 0.000 0.000) 9.288 5.525 ( 20.846 0.000 0.000) 20.846 5.823 ( 10.754 0.000 0.000) 10.754 5.835 ( -7.875 0.000 0.000) 7.875 6.057 ( -12.629 0.000 0.000) 12.629 6.109 ( 2.309 0.000 -0.000) 2.309 6.143 ( -0.994 0.000 0.000) 0.994 6.278 ( -1.749 0.000 0.000) 1.749 6.289 ( -6.141 0.000 0.000) 6.141 6.371 ( 14.247 0.000 0.000) 14.247 6.470 ( -1.021 0.000 -0.000) 1.021 6.487 ( -3.113 0.000 0.000) 3.113 6.699 ( -14.682 0.000 0.000) 14.682 6.811 ( 3.295 0.000 0.000) 3.295 6.906 ( -5.384 0.000 0.000) 5.384 6.972 ( 6.353 0.000 -0.000) 6.353 7.063 ( -1.700 0.000 -0.000) 1.700 7.387 ( 6.313 0.000 0.000) 6.313 7.511 ( -7.657 0.000 0.000) 7.657 7.620 ( 0.670 0.000 0.000) 0.670 7.656 ( -2.698 0.000 0.000) 2.698 7.712 ( 4.769 0.000 0.000) 4.769 7.794 ( 14.168 0.000 -0.000) 14.168 7.815 ( -4.825 0.000 0.000) 4.825 7.970 ( -3.678 0.000 0.000) 3.678 8.040 ( 4.880 0.000 0.000) 4.880 8.153 ( 9.487 0.000 -0.000) 9.487 8.241 ( 1.034 0.000 -0.000) 1.034 8.315 ( -18.183 0.000 0.000) 18.183 8.425 ( 9.671 0.000 0.000) 9.671 8.558 ( 2.881 0.000 0.000) 2.881 8.590 ( -5.717 0.000 0.000) 5.717 8.594 ( -1.180 0.000 0.000) 1.180 8.726 ( 1.867 0.000 0.000) 1.867 8.799 ( -5.371 0.000 0.000) 5.371 9.588 ( 2.424 0.000 0.000) 2.424 9.635 ( -2.425 0.000 0.000) 2.425 10.015 ( 13.708 0.000 0.000) 13.708 10.205 ( 0.405 0.000 0.000) 0.405 10.432 ( 9.711 0.000 0.000) 9.711 10.482 ( 33.358 0.000 0.000) 33.358 10.552 ( -5.827 0.000 -0.000) 5.827 10.673 ( -13.458 0.000 0.000) 13.458 10.688 ( -11.547 0.000 0.000) 11.547 11.112 ( -25.842 0.000 0.000) 25.842 11.480 ( 2.292 0.000 0.000) 2.292 11.541 ( -3.418 0.000 0.000) 3.418 11.909 ( 7.211 0.000 0.000) 7.211 12.018 ( -3.454 0.000 0.000) 3.454 12.224 ( 13.334 0.000 0.000) 13.334 12.359 ( 9.311 0.000 0.000) 9.311 12.463 ( -9.886 0.000 0.000) 9.886 12.511 ( -5.623 0.000 0.000) 5.623 14.178 ( 2.106 0.000 0.000) 2.106 14.243 ( -4.254 0.000 0.000) 4.254 14.991 ( -0.910 0.000 0.000) 0.910 14.993 ( -1.098 0.000 0.000) 1.098 15.049 ( 0.275 0.000 0.000) 0.275 15.052 ( -0.029 0.000 0.000) 0.029 16.517 ( 5.524 0.000 0.000) 5.524 16.612 ( -3.634 0.000 0.000) 3.634 19.755 ( 0.615 0.000 0.000) 0.615 19.773 ( -1.146 0.000 0.000) 1.146 21.350 ( 1.074 0.000 0.000) 1.074 21.371 ( -0.989 0.000 0.000) 0.989 21.377 ( 1.746 0.000 -0.000) 1.746 21.400 ( -0.479 0.000 0.000) 0.479 21.944 ( 15.984 0.000 0.000) 15.984 22.252 ( -13.641 0.000 0.000) 13.641 25.266 ( 3.196 0.000 0.000) 3.196 25.346 ( -4.682 0.000 0.000) 4.682 25.697 ( 0.101 0.000 0.000) 0.101 25.700 ( -0.168 0.000 0.000) 0.168 25.761 ( 2.353 0.000 0.000) 2.353 25.793 ( -0.276 0.000 0.000) 0.276 26.182 ( 4.371 0.000 0.000) 4.371 26.287 ( -5.530 0.000 0.000) 5.530 26.769 ( 3.342 0.000 0.000) 3.342 26.842 ( -3.654 0.000 0.000) 3.654 27.110 ( 1.924 0.000 0.000) 1.924 27.140 ( 2.582 0.000 0.000) 2.582 27.155 ( -2.421 0.000 -0.000) 2.421 27.188 ( -1.993 0.000 -0.000) 1.993 28.002 ( 10.331 0.000 0.000) 10.331 28.222 ( -10.892 0.000 0.000) 10.892 ======================= Grid point 137 (34/36) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 2.851 2.851 0.000) 4.031 2.039 ( -9.396 -9.396 0.000) 13.288 2.205 ( -3.630 -3.630 0.000) 5.133 2.238 ( -0.350 -0.350 0.000) 0.495 2.299 ( -1.011 -1.011 -0.000) 1.429 2.527 ( -3.035 -3.035 0.000) 4.292 2.635 ( -8.990 -8.990 0.000) 12.714 2.782 ( -6.230 -6.230 -0.000) 8.810 2.800 ( -5.453 -5.453 0.000) 7.712 3.099 ( -7.098 -7.098 0.000) 10.038 3.152 ( -3.016 -3.016 0.000) 4.265 3.226 ( -2.429 -2.429 -0.000) 3.435 3.308 ( 4.837 4.837 0.000) 6.840 3.353 ( 4.350 4.350 -0.000) 6.152 3.618 ( 7.117 7.117 0.000) 10.064 3.714 ( 4.534 4.534 0.000) 6.412 3.728 ( 2.511 2.511 0.000) 3.551 3.829 ( 6.446 6.446 0.000) 9.116 3.921 ( 4.959 4.959 0.000) 7.013 4.166 ( -2.198 -2.198 0.000) 3.108 4.420 ( 11.268 11.268 0.000) 15.935 4.427 ( -3.285 -3.285 -0.000) 4.646 4.549 ( 0.571 0.571 0.000) 0.808 4.595 ( -1.565 -1.565 0.000) 2.213 4.713 ( -8.190 -8.190 0.000) 11.582 4.770 ( 4.832 4.832 0.000) 6.833 4.885 ( 5.101 5.101 0.000) 7.213 4.944 ( -14.459 -14.459 0.000) 20.448 4.988 ( -5.513 -5.513 -0.000) 7.797 5.382 ( 16.464 16.464 0.000) 23.284 5.478 ( -1.688 -1.688 0.000) 2.388 5.657 ( 8.623 8.623 0.000) 12.194 5.763 ( -5.410 -5.410 0.000) 7.651 6.021 ( -2.400 -2.400 0.000) 3.394 6.154 ( -0.424 -0.424 0.000) 0.599 6.163 ( -8.832 -8.832 0.000) 12.491 6.218 ( 7.568 7.568 0.000) 10.703 6.328 ( -4.464 -4.464 0.000) 6.312 6.407 ( -1.648 -1.648 0.000) 2.330 6.543 ( -2.470 -2.470 0.000) 3.493 6.571 ( -1.617 -1.617 -0.000) 2.287 6.786 ( -6.789 -6.789 0.000) 9.602 6.811 ( 0.082 0.082 0.000) 0.116 6.920 ( -4.900 -4.900 0.000) 6.930 7.079 ( 16.460 16.460 0.000) 23.278 7.125 ( 3.733 3.733 -0.000) 5.280 7.141 ( 0.886 0.886 0.000) 1.253 7.554 ( -4.040 -4.040 0.000) 5.714 7.619 ( -1.047 -1.047 -0.000) 1.480 7.646 ( -2.764 -2.764 0.000) 3.909 7.765 ( -4.927 -4.927 0.000) 6.968 7.782 ( 2.723 2.723 0.000) 3.851 7.820 ( 1.579 1.579 -0.000) 2.233 7.870 ( 0.643 0.643 -0.000) 0.910 8.087 ( 3.344 3.344 0.000) 4.728 8.119 ( 5.271 5.271 0.000) 7.454 8.167 ( 1.919 1.919 -0.000) 2.713 8.238 ( 3.460 3.460 0.000) 4.893 8.507 ( -1.686 -1.686 -0.000) 2.384 8.518 ( 4.013 4.013 0.000) 5.675 8.630 ( -6.997 -6.997 0.000) 9.896 8.641 ( 1.723 1.723 0.000) 2.436 8.667 ( -5.163 -5.163 0.000) 7.302 8.861 ( -4.831 -4.831 0.000) 6.832 9.477 ( -0.673 -0.673 0.000) 0.952 9.650 ( -3.044 -3.044 0.000) 4.305 9.847 ( 7.611 7.611 0.000) 10.764 10.142 ( 5.410 5.410 0.000) 7.650 10.154 ( 26.752 26.752 -0.000) 37.833 10.327 ( 3.627 3.627 0.000) 5.130 10.717 ( -11.293 -11.293 0.000) 15.971 10.823 ( -6.742 -6.742 0.000) 9.535 10.873 ( -7.485 -7.485 0.000) 10.586 11.365 ( -6.170 -6.170 0.000) 8.725 11.477 ( -7.155 -7.155 -0.000) 10.119 11.581 ( -1.315 -1.315 0.000) 1.859 11.882 ( 8.406 8.406 -0.000) 11.888 11.889 ( 0.080 0.080 0.000) 0.114 12.114 ( 4.256 4.256 0.000) 6.019 12.262 ( 8.403 8.403 0.000) 11.884 12.511 ( -6.106 -6.106 0.000) 8.635 12.623 ( -0.735 -0.735 0.000) 1.039 14.155 ( 0.218 0.218 0.000) 0.308 14.296 ( -3.350 -3.350 0.000) 4.737 14.995 ( -1.750 -1.750 0.000) 2.475 15.002 ( -1.927 -1.927 0.000) 2.726 15.053 ( 0.575 0.575 0.000) 0.814 15.056 ( 0.297 0.297 0.000) 0.420 16.459 ( 4.441 4.441 0.000) 6.280 16.660 ( -0.370 -0.370 0.000) 0.523 19.748 ( -0.018 -0.018 0.000) 0.025 19.786 ( -0.905 -0.905 0.000) 1.279 21.242 ( -1.930 -1.930 0.000) 2.730 21.334 ( -2.748 -2.748 0.000) 3.886 21.462 ( 3.484 3.484 0.000) 4.927 21.514 ( 7.926 7.926 0.000) 11.209 21.688 ( 5.130 5.130 0.000) 7.255 22.399 ( -6.868 -6.868 0.000) 9.713 25.230 ( 1.190 1.190 0.000) 1.682 25.407 ( -3.516 -3.516 0.000) 4.972 25.676 ( -0.855 -0.855 0.000) 1.209 25.684 ( -0.957 -0.957 0.000) 1.353 25.756 ( 2.822 2.822 0.000) 3.991 25.812 ( 3.377 3.377 0.000) 4.776 26.129 ( 0.584 0.584 0.000) 0.826 26.350 ( -3.334 -3.334 0.000) 4.714 26.732 ( 1.629 1.629 0.000) 2.304 26.888 ( -1.749 -1.749 0.000) 2.473 27.052 ( -0.775 -0.775 0.000) 1.096 27.136 ( -3.425 -3.425 -0.000) 4.844 27.147 ( 3.451 3.451 0.000) 4.880 27.266 ( 1.516 1.516 0.000) 2.144 27.869 ( 4.310 4.310 0.000) 6.095 28.345 ( -6.330 -6.330 0.000) 8.952 ======================= Grid point 139 (35/36) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 0.826 -4.037 -0.000) 4.120 1.862 ( -5.806 -8.775 0.000) 10.522 2.053 ( -1.168 3.518 0.000) 3.707 2.172 ( -9.050 1.704 -0.000) 9.209 2.365 ( 6.047 -12.574 0.000) 13.953 2.437 ( -2.656 -8.139 0.000) 8.562 2.624 ( 1.882 -11.790 0.000) 11.939 2.667 ( -3.833 -5.197 -0.000) 6.458 2.766 ( 1.779 -5.429 0.000) 5.713 2.888 ( -9.976 -2.184 0.000) 10.212 3.156 ( 1.661 -3.400 0.000) 3.784 3.188 ( -1.244 -2.161 -0.000) 2.494 3.347 ( 0.034 1.568 0.000) 1.568 3.363 ( -1.747 2.153 -0.000) 2.773 3.750 ( 4.170 6.074 -0.000) 7.368 3.767 ( 1.701 6.723 0.000) 6.935 3.813 ( 3.217 4.325 0.000) 5.390 3.845 ( -0.623 9.330 0.000) 9.350 4.134 ( 8.017 -6.965 -0.000) 10.620 4.154 ( 1.978 -5.739 0.000) 6.071 4.412 ( 3.136 -4.790 0.000) 5.726 4.505 ( -3.625 1.247 0.000) 3.834 4.550 ( -0.401 0.370 0.000) 0.546 4.560 ( -2.513 -1.115 0.000) 2.749 4.652 ( -2.079 7.411 0.000) 7.697 4.670 ( -9.285 2.885 -0.000) 9.723 4.874 ( 4.712 9.422 0.000) 10.535 4.933 ( -0.054 9.903 0.000) 9.903 4.986 ( 9.729 -7.346 0.000) 12.191 5.277 ( -14.843 1.352 0.000) 14.904 5.693 ( 12.310 10.211 0.000) 15.994 5.763 ( 2.121 -11.432 0.000) 11.628 5.848 ( 6.461 2.420 0.000) 6.900 6.003 ( -7.995 -1.796 0.000) 8.194 6.049 ( 8.411 -4.836 0.000) 9.702 6.171 ( 1.693 0.892 0.000) 1.913 6.233 ( -3.776 -2.020 -0.000) 4.282 6.273 ( -9.512 5.757 0.000) 11.118 6.386 ( 6.458 2.179 0.000) 6.816 6.514 ( -8.255 -1.143 0.000) 8.334 6.518 ( 3.001 1.512 -0.000) 3.360 6.641 ( -4.455 -5.834 0.000) 7.340 6.787 ( -1.520 -1.599 0.000) 2.206 6.825 ( -4.170 -5.195 0.000) 6.662 7.080 ( 1.653 8.588 -0.000) 8.745 7.151 ( -2.278 5.418 0.000) 5.877 7.447 ( 8.191 3.211 0.000) 8.798 7.491 ( -1.240 -0.718 0.000) 1.433 7.619 ( 0.868 -7.443 -0.000) 7.493 7.629 ( 0.858 -7.321 0.000) 7.371 7.692 ( -0.385 2.918 -0.000) 2.943 7.736 ( -3.119 9.312 0.000) 9.821 7.896 ( 6.279 4.728 -0.000) 7.860 7.951 ( 2.237 -0.960 0.000) 2.434 8.117 ( 2.748 5.337 0.000) 6.002 8.225 ( 4.115 5.468 0.000) 6.843 8.245 ( 3.831 0.203 -0.000) 3.836 8.342 ( -15.007 1.902 -0.000) 15.127 8.369 ( 7.452 -4.702 0.000) 8.812 8.499 ( -4.260 -6.821 0.000) 8.042 8.563 ( 0.824 -0.330 0.000) 0.888 8.577 ( -2.099 -4.687 -0.000) 5.135 8.683 ( 1.333 -2.951 0.000) 3.238 8.746 ( -5.421 -4.708 0.000) 7.181 9.512 ( 3.027 -4.557 0.000) 5.471 9.579 ( -3.579 -4.397 -0.000) 5.670 10.046 ( 11.161 2.737 0.000) 11.491 10.220 ( -2.116 0.612 0.000) 2.203 10.440 ( 8.082 3.557 0.000) 8.831 10.535 ( -1.659 -1.992 0.000) 2.592 10.646 ( -10.137 0.907 -0.000) 10.177 10.680 ( -10.324 -0.357 0.000) 10.331 10.750 ( 29.452 19.766 0.000) 35.470 11.255 ( -13.662 2.699 0.000) 13.926 11.346 ( -8.529 -2.441 -0.000) 8.871 11.363 ( -4.049 -13.141 0.000) 13.750 12.021 ( 4.784 6.251 0.000) 7.871 12.027 ( 6.327 -6.922 0.000) 9.378 12.183 ( 4.812 4.039 0.000) 6.283 12.352 ( -9.384 -6.701 0.000) 11.530 12.441 ( 8.253 5.032 0.000) 9.666 12.571 ( -4.496 2.355 0.000) 5.075 14.171 ( 1.562 -0.544 0.000) 1.654 14.222 ( -3.422 -1.839 0.000) 3.885 14.965 ( -0.840 -1.884 0.000) 2.063 14.968 ( -1.096 -1.883 0.000) 2.178 15.060 ( 0.169 0.695 0.000) 0.715 15.061 ( 0.115 0.558 0.000) 0.570 16.559 ( 4.822 3.620 0.000) 6.029 16.634 ( -2.437 1.776 -0.000) 3.015 19.751 ( 0.431 -0.326 0.000) 0.541 19.766 ( -0.988 -0.667 0.000) 1.192 21.241 ( 1.316 -3.861 0.000) 4.079 21.281 ( -2.446 -4.075 0.000) 4.752 21.528 ( 2.872 7.630 0.000) 8.152 21.568 ( -0.771 11.588 0.000) 11.614 21.915 ( 14.648 -2.842 0.000) 14.921 22.199 ( -12.576 -5.181 0.000) 13.602 25.267 ( 2.525 0.182 0.000) 2.531 25.331 ( -3.668 -1.372 0.000) 3.916 25.667 ( -0.115 -1.719 0.000) 1.722 25.670 ( -0.429 -1.791 0.000) 1.842 25.816 ( 2.734 3.963 0.000) 4.815 25.849 ( -0.111 4.112 0.000) 4.114 26.169 ( 3.649 -1.064 0.000) 3.801 26.262 ( -4.989 -2.365 0.000) 5.521 26.778 ( 2.833 0.816 0.000) 2.948 26.839 ( -2.979 -0.383 0.000) 3.004 27.052 ( 0.692 -2.750 0.000) 2.835 27.080 ( -2.065 -3.792 -0.000) 4.318 27.217 ( 3.225 4.442 0.000) 5.489 27.266 ( -1.432 4.004 -0.000) 4.252 27.998 ( 8.172 -0.111 0.000) 8.173 28.180 ( -9.308 -3.839 0.000) 10.068 ======================= Grid point 149 (36/36) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -5.254 -5.254 0.000) 7.430 1.719 ( -6.059 -6.059 0.000) 8.568 2.070 ( 0.185 0.185 -0.000) 0.261 2.119 ( -3.986 -3.986 0.000) 5.637 2.231 ( 0.294 0.294 0.000) 0.415 2.302 ( -6.135 -6.135 0.000) 8.676 2.532 ( 2.396 2.396 0.000) 3.388 2.598 ( -2.111 -2.111 -0.000) 2.986 2.689 ( -1.280 -1.280 -0.000) 1.811 2.771 ( -7.373 -7.373 0.000) 10.428 3.141 ( 0.767 0.767 0.000) 1.084 3.159 ( -0.934 -0.934 -0.000) 1.321 3.342 ( -0.564 -0.564 0.000) 0.798 3.350 ( -1.443 -1.443 -0.000) 2.041 3.846 ( 2.281 2.281 0.000) 3.225 3.852 ( 2.523 2.523 -0.000) 3.568 3.921 ( 4.285 4.285 0.000) 6.060 3.986 ( 0.566 0.566 -0.000) 0.800 4.019 ( -1.037 -1.037 -0.000) 1.466 4.062 ( -3.073 -3.073 0.000) 4.346 4.368 ( 1.067 1.067 0.000) 1.509 4.435 ( -4.649 -4.649 0.000) 6.575 4.550 ( -0.121 -0.121 -0.000) 0.172 4.551 ( -0.266 -0.266 0.000) 0.376 4.730 ( 3.408 3.408 0.000) 4.819 4.807 ( -2.427 -2.427 0.000) 3.433 4.976 ( 11.511 11.511 0.000) 16.279 5.035 ( 5.061 5.061 -0.000) 7.157 5.122 ( 8.371 8.371 0.000) 11.838 5.375 ( -0.862 -0.862 -0.000) 1.219 5.453 ( -7.359 -7.359 0.000) 10.407 5.648 ( -11.319 -11.319 0.000) 16.007 6.007 ( 5.432 5.432 0.000) 7.681 6.011 ( 1.041 1.041 -0.000) 1.472 6.036 ( 8.519 8.519 0.000) 12.048 6.198 ( 1.531 1.531 0.000) 2.165 6.214 ( -0.316 -0.316 0.000) 0.446 6.312 ( -12.591 -12.591 0.000) 17.806 6.432 ( 3.253 3.253 0.000) 4.600 6.468 ( 2.523 2.523 -0.000) 3.568 6.541 ( 3.903 3.903 0.000) 5.520 6.607 ( 1.834 1.834 -0.000) 2.594 6.725 ( -4.518 -4.518 0.000) 6.390 6.731 ( -4.005 -4.005 0.000) 5.664 7.179 ( 0.484 0.484 0.000) 0.684 7.201 ( -1.149 -1.149 0.000) 1.625 7.430 ( -0.126 -0.126 0.000) 0.179 7.481 ( -4.673 -4.673 0.000) 6.608 7.518 ( 3.521 3.521 -0.000) 4.979 7.581 ( -1.075 -1.075 -0.000) 1.521 7.834 ( 8.816 8.816 -0.000) 12.468 7.932 ( 1.985 1.985 0.000) 2.807 7.940 ( 5.684 5.684 -0.000) 8.038 7.999 ( 4.596 4.596 0.000) 6.500 8.181 ( -2.297 -2.297 0.000) 3.248 8.251 ( 4.964 4.964 -0.000) 7.020 8.284 ( -9.316 -9.316 0.000) 13.174 8.317 ( 1.748 1.748 0.000) 2.473 8.318 ( 0.701 0.701 -0.000) 0.992 8.395 ( -5.576 -5.576 0.000) 7.885 8.440 ( -1.059 -1.059 -0.000) 1.497 8.517 ( -4.419 -4.419 -0.000) 6.249 8.641 ( -1.107 -1.107 0.000) 1.566 8.656 ( -2.910 -2.910 0.000) 4.115 9.468 ( 0.124 0.124 0.000) 0.176 9.500 ( -2.902 -2.902 -0.000) 4.104 10.114 ( 3.846 3.846 0.000) 5.439 10.192 ( -3.331 -3.331 0.000) 4.711 10.554 ( 4.053 4.053 0.000) 5.732 10.559 ( 7.364 7.364 0.000) 10.415 10.643 ( -3.139 -3.139 0.000) 4.440 10.668 ( -1.063 -1.063 -0.000) 1.503 11.078 ( -6.501 -6.501 0.000) 9.194 11.118 ( -9.095 -9.095 0.000) 12.862 11.182 ( 20.444 20.444 0.000) 28.911 11.466 ( -2.637 -2.637 0.000) 3.730 11.884 ( -0.180 -0.180 0.000) 0.255 12.017 ( -7.296 -7.296 0.000) 10.318 12.275 ( 2.518 2.518 0.000) 3.561 12.282 ( 0.331 0.331 0.000) 0.468 12.532 ( 3.885 3.885 0.000) 5.494 12.585 ( -1.056 -1.056 0.000) 1.493 14.165 ( 0.201 0.201 0.000) 0.284 14.184 ( -1.607 -1.607 0.000) 2.273 14.935 ( -0.879 -0.879 0.000) 1.243 14.936 ( -0.989 -0.989 0.000) 1.399 15.068 ( 0.210 0.210 0.000) 0.297 15.069 ( 0.170 0.170 0.000) 0.240 16.632 ( 2.940 2.940 0.000) 4.157 16.660 ( 0.250 0.250 -0.000) 0.353 19.746 ( -0.029 -0.029 0.000) 0.042 19.752 ( -0.569 -0.569 0.000) 0.804 21.200 ( -0.354 -0.354 0.000) 0.501 21.219 ( -2.074 -2.074 0.000) 2.932 21.684 ( 7.522 7.522 0.000) 10.638 21.792 ( 4.241 4.241 0.000) 5.997 21.850 ( 2.308 2.308 0.000) 3.264 22.048 ( -9.642 -9.642 0.000) 13.635 25.276 ( 0.793 0.793 0.000) 1.121 25.300 ( -1.475 -1.475 -0.000) 2.087 25.643 ( -0.556 -0.556 0.000) 0.787 25.645 ( -0.684 -0.684 0.000) 0.968 25.893 ( 3.141 3.141 0.000) 4.442 25.915 ( 1.439 1.439 -0.000) 2.035 26.157 ( 0.566 0.566 0.000) 0.800 26.201 ( -3.253 -3.253 0.000) 4.601 26.800 ( 1.298 1.298 0.000) 1.836 26.825 ( -1.021 -1.021 0.000) 1.444 27.015 ( -0.805 -0.805 0.000) 1.138 27.023 ( -1.648 -1.648 -0.000) 2.331 27.295 ( 2.921 2.921 0.000) 4.131 27.319 ( 0.806 0.806 -0.000) 1.140 28.014 ( 2.166 2.166 0.000) 3.063 28.087 ( -4.712 -4.712 0.000) 6.664 =================== 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 3/28500 10.0 297.922 297.922 349.642 -0.000 0.000 0.000 3/28500 20.0 44.387 44.387 54.894 -0.000 0.000 0.000 3/28500 30.0 18.999 18.999 24.842 0.000 0.000 0.000 3/28500 40.0 11.118 11.118 15.081 0.000 0.000 0.000 3/28500 50.0 7.613 7.613 10.589 0.000 0.000 0.000 3/28500 60.0 5.726 5.726 8.121 0.000 0.000 0.000 3/28500 70.0 4.580 4.580 6.599 0.000 0.000 0.000 3/28500 80.0 3.824 3.824 5.579 0.000 0.000 0.000 3/28500 90.0 3.293 3.293 4.850 0.000 0.000 0.000 3/28500 100.0 2.903 2.903 4.304 0.000 0.000 0.000 3/28500 110.0 2.604 2.604 3.878 0.000 0.000 0.000 3/28500 120.0 2.368 2.368 3.536 0.000 0.000 0.000 3/28500 130.0 2.176 2.176 3.255 0.000 0.000 0.000 3/28500 140.0 2.017 2.017 3.020 0.000 0.000 0.000 3/28500 150.0 1.882 1.882 2.820 0.000 0.000 0.000 3/28500 160.0 1.767 1.767 2.649 0.000 0.000 0.000 3/28500 170.0 1.667 1.667 2.501 0.000 0.000 0.000 3/28500 180.0 1.579 1.579 2.372 0.000 0.000 0.000 3/28500 190.0 1.501 1.501 2.258 0.000 0.000 0.000 3/28500 200.0 1.432 1.432 2.157 0.000 0.000 0.000 3/28500 210.0 1.369 1.369 2.067 0.000 0.000 0.000 3/28500 220.0 1.313 1.313 1.987 0.000 0.000 0.000 3/28500 230.0 1.261 1.261 1.915 0.000 0.000 0.000 3/28500 240.0 1.215 1.215 1.849 0.000 0.000 0.000 3/28500 250.0 1.172 1.172 1.789 0.000 0.000 0.000 3/28500 260.0 1.132 1.132 1.735 0.000 0.000 0.000 3/28500 270.0 1.095 1.095 1.685 0.000 0.000 0.000 3/28500 280.0 1.061 1.061 1.638 0.000 0.000 0.000 3/28500 290.0 1.029 1.029 1.595 0.000 0.000 0.000 3/28500 300.0 1.000 1.000 1.555 0.000 0.000 0.000 3/28500 310.0 0.972 0.972 1.518 0.000 0.000 0.000 3/28500 320.0 0.945 0.945 1.483 -0.000 0.000 0.000 3/28500 330.0 0.921 0.921 1.450 -0.000 0.000 0.000 3/28500 340.0 0.897 0.897 1.418 -0.000 0.000 0.000 3/28500 350.0 0.875 0.875 1.389 -0.000 0.000 0.000 3/28500 360.0 0.854 0.854 1.361 -0.000 0.000 0.000 3/28500 370.0 0.835 0.835 1.334 -0.000 0.000 0.000 3/28500 380.0 0.816 0.816 1.308 -0.000 0.000 0.000 3/28500 390.0 0.798 0.798 1.284 -0.000 0.000 0.000 3/28500 400.0 0.780 0.780 1.260 -0.000 0.000 0.000 3/28500 410.0 0.764 0.764 1.238 -0.000 0.000 0.000 3/28500 420.0 0.748 0.748 1.216 -0.000 0.000 0.000 3/28500 430.0 0.733 0.733 1.195 -0.000 0.000 0.000 3/28500 440.0 0.719 0.719 1.175 -0.000 0.000 0.000 3/28500 450.0 0.705 0.705 1.156 -0.000 0.000 0.000 3/28500 460.0 0.691 0.691 1.137 -0.000 0.000 0.000 3/28500 470.0 0.678 0.678 1.119 -0.000 0.000 0.000 3/28500 480.0 0.666 0.666 1.101 -0.000 0.000 0.000 3/28500 490.0 0.654 0.654 1.084 -0.000 0.000 0.000 3/28500 500.0 0.642 0.642 1.068 -0.000 0.000 0.000 3/28500 510.0 0.631 0.631 1.052 -0.000 0.000 0.000 3/28500 520.0 0.621 0.621 1.036 -0.000 0.000 0.000 3/28500 530.0 0.610 0.610 1.021 -0.000 0.000 0.000 3/28500 540.0 0.600 0.600 1.007 -0.000 0.000 0.000 3/28500 550.0 0.590 0.590 0.992 -0.000 0.000 0.000 3/28500 560.0 0.581 0.581 0.978 -0.000 0.000 0.000 3/28500 570.0 0.572 0.572 0.965 -0.000 0.000 0.000 3/28500 580.0 0.563 0.563 0.952 -0.000 0.000 0.000 3/28500 590.0 0.554 0.554 0.939 -0.000 0.000 0.000 3/28500 600.0 0.546 0.546 0.927 -0.000 0.000 0.000 3/28500 610.0 0.538 0.538 0.914 -0.000 0.000 0.000 3/28500 620.0 0.530 0.530 0.902 -0.000 0.000 0.000 3/28500 630.0 0.522 0.522 0.891 -0.000 0.000 0.000 3/28500 640.0 0.515 0.515 0.880 -0.000 0.000 0.000 3/28500 650.0 0.508 0.508 0.869 -0.000 0.000 0.000 3/28500 660.0 0.501 0.501 0.858 -0.000 0.000 0.000 3/28500 670.0 0.494 0.494 0.847 -0.000 0.000 0.000 3/28500 680.0 0.487 0.487 0.837 -0.000 0.000 0.000 3/28500 690.0 0.481 0.481 0.827 -0.000 0.000 0.000 3/28500 700.0 0.475 0.475 0.817 -0.000 0.000 0.000 3/28500 710.0 0.468 0.468 0.808 -0.000 0.000 0.000 3/28500 720.0 0.462 0.462 0.798 -0.000 0.000 0.000 3/28500 730.0 0.457 0.457 0.789 -0.000 0.000 0.000 3/28500 740.0 0.451 0.451 0.780 -0.000 0.000 0.000 3/28500 750.0 0.445 0.445 0.771 -0.000 0.000 0.000 3/28500 760.0 0.440 0.440 0.763 -0.000 0.000 0.000 3/28500 770.0 0.435 0.435 0.754 -0.000 0.000 0.000 3/28500 780.0 0.429 0.429 0.746 -0.000 0.000 0.000 3/28500 790.0 0.424 0.424 0.738 -0.000 0.000 0.000 3/28500 800.0 0.419 0.419 0.730 -0.000 0.000 0.000 3/28500 810.0 0.415 0.415 0.722 -0.000 0.000 0.000 3/28500 820.0 0.410 0.410 0.714 -0.000 0.000 0.000 3/28500 830.0 0.405 0.405 0.707 -0.000 0.000 0.000 3/28500 840.0 0.401 0.401 0.700 -0.000 0.000 0.000 3/28500 850.0 0.396 0.396 0.693 -0.000 0.000 0.000 3/28500 860.0 0.392 0.392 0.686 -0.000 0.000 0.000 3/28500 870.0 0.388 0.388 0.679 -0.000 0.000 0.000 3/28500 880.0 0.384 0.384 0.672 -0.000 0.000 0.000 3/28500 890.0 0.379 0.379 0.665 -0.000 0.000 0.000 3/28500 900.0 0.376 0.376 0.659 -0.000 0.000 0.000 3/28500 910.0 0.372 0.372 0.652 -0.000 0.000 0.000 3/28500 920.0 0.368 0.368 0.646 -0.000 0.000 0.000 3/28500 930.0 0.364 0.364 0.640 -0.000 0.000 0.000 3/28500 940.0 0.360 0.360 0.634 -0.000 0.000 0.000 3/28500 950.0 0.357 0.357 0.628 -0.000 0.000 0.000 3/28500 960.0 0.353 0.353 0.622 -0.000 0.000 0.000 3/28500 970.0 0.350 0.350 0.616 -0.000 0.000 0.000 3/28500 980.0 0.346 0.346 0.611 -0.000 0.000 0.000 3/28500 990.0 0.343 0.343 0.605 -0.000 0.000 0.000 3/28500 1000.0 0.340 0.340 0.600 -0.000 0.000 0.000 3/28500 Thermal conductivity related properties were written into "kappa-m5510.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:05:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|