----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:06:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.699531333315580 0.000000000000000 0.000000000000000 b -3.349765666657790 5.801964328101123 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714505900000001 Atomic positions (fractional): *1 Be 0.87676843379130 0.61076184226008 0.75000000000000 9.012 2 Be 0.87676843379130 0.26600659153122 0.25000000000000 9.012 3 Be 0.38923815773992 0.12323156620870 0.25000000000000 9.012 4 Be 0.73399340846878 0.61076184226008 0.25000000000000 9.012 5 Be 0.73399340846878 0.12323156620870 0.75000000000000 9.012 6 Be 0.38923815773992 0.26600659153122 0.75000000000000 9.012 *7 F 0.75420998212309 0.74810340941112 0.38110883729328 18.998 8 F 0.25189659058888 0.00610657271198 0.38110883729328 18.998 9 F 0.99389342728802 0.24579001787691 0.38110883729328 18.998 10 F 0.99389342728802 0.74810340941112 0.61889116270672 18.998 *11 F 0.90860647790179 0.39045991918736 0.75000000000000 18.998 12 F 0.60954008081264 0.51814655871443 0.75000000000000 18.998 13 F 0.48185344128557 0.09139352209821 0.75000000000000 18.998 14 F 0.48185344128557 0.39045991918736 0.25000000000000 18.998 15 F 0.60954008081264 0.09139352209821 0.25000000000000 18.998 16 F 0.90860647790179 0.51814655871443 0.25000000000000 18.998 17 F 0.99389342728802 0.74810340941112 0.88110883729328 18.998 18 F 0.25189659058888 0.24579001787691 0.61889116270672 18.998 19 F 0.75420998212309 0.00610657271198 0.61889116270672 18.998 20 F 0.75420998212309 0.00610657271198 0.88110883729328 18.998 21 F 0.25189659058888 0.24579001787691 0.88110883729328 18.998 22 F 0.75420998212309 0.74810340941112 0.11889116270672 18.998 23 F 0.25189659058888 0.00610657271198 0.11889116270672 18.998 24 F 0.99389342728802 0.24579001787691 0.11889116270672 18.998 *25 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 26 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *27 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 28 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.699531333315580 0.000000000000000 0.000000000000000 b -3.349765666657790 5.801964328101123 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714505900000001 Atomic positions (fractional): *1 Be 0.87676843379130 0.61076184226008 0.75000000000000 9.012 > 1 2 Be 0.87676843379130 0.26600659153122 0.25000000000000 9.012 > 2 3 Be 0.38923815773992 0.12323156620870 0.25000000000000 9.012 > 3 4 Be 0.73399340846878 0.61076184226008 0.25000000000000 9.012 > 4 5 Be 0.73399340846878 0.12323156620870 0.75000000000000 9.012 > 5 6 Be 0.38923815773992 0.26600659153122 0.75000000000000 9.012 > 6 *7 F 0.75420998212309 0.74810340941112 0.38110883729328 18.998 > 7 8 F 0.25189659058888 0.00610657271198 0.38110883729328 18.998 > 8 9 F 0.99389342728802 0.24579001787691 0.38110883729328 18.998 > 9 10 F 0.99389342728802 0.74810340941112 0.61889116270672 18.998 > 10 *11 F 0.90860647790179 0.39045991918736 0.75000000000000 18.998 > 11 12 F 0.60954008081264 0.51814655871443 0.75000000000000 18.998 > 12 13 F 0.48185344128557 0.09139352209821 0.75000000000000 18.998 > 13 14 F 0.48185344128557 0.39045991918736 0.25000000000000 18.998 > 14 15 F 0.60954008081264 0.09139352209821 0.25000000000000 18.998 > 15 16 F 0.90860647790179 0.51814655871443 0.25000000000000 18.998 > 16 17 F 0.99389342728802 0.74810340941112 0.88110883729328 18.998 > 17 18 F 0.25189659058888 0.24579001787691 0.61889116270672 18.998 > 18 19 F 0.75420998212309 0.00610657271198 0.61889116270672 18.998 > 19 20 F 0.75420998212309 0.00610657271198 0.88110883729328 18.998 > 20 21 F 0.25189659058888 0.24579001787691 0.88110883729328 18.998 > 21 22 F 0.75420998212309 0.74810340941112 0.11889116270672 18.998 > 22 23 F 0.25189659058888 0.00610657271198 0.11889116270672 18.998 > 23 24 F 0.99389342728802 0.24579001787691 0.11889116270672 18.998 > 24 *25 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 25 26 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 26 *27 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 > 27 28 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.399062666631160 0.000000000000000 0.000000000000000 b -6.699531333315580 11.603928656202246 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714505900000001 Atomic positions (fractional): *1 Be 0.43838421689565 0.30538092113004 0.75000000000000 9.012 > 1 2 Be 0.93838421689565 0.30538092113004 0.75000000000000 9.012 > 1 3 Be 0.43838421689565 0.80538092113004 0.75000000000000 9.012 > 1 4 Be 0.93838421689565 0.80538092113004 0.75000000000000 9.012 > 1 5 Be 0.43838421689565 0.13300329576561 0.25000000000000 9.012 > 2 6 Be 0.93838421689565 0.13300329576561 0.25000000000000 9.012 > 2 7 Be 0.43838421689565 0.63300329576561 0.25000000000000 9.012 > 2 8 Be 0.93838421689565 0.63300329576561 0.25000000000000 9.012 > 2 9 Be 0.19461907886996 0.06161578310435 0.25000000000000 9.012 > 3 10 Be 0.69461907886996 0.06161578310435 0.25000000000000 9.012 > 3 11 Be 0.19461907886996 0.56161578310435 0.25000000000000 9.012 > 3 12 Be 0.69461907886996 0.56161578310435 0.25000000000000 9.012 > 3 13 Be 0.36699670423439 0.30538092113004 0.25000000000000 9.012 > 4 14 Be 0.86699670423439 0.30538092113004 0.25000000000000 9.012 > 4 15 Be 0.36699670423439 0.80538092113004 0.25000000000000 9.012 > 4 16 Be 0.86699670423439 0.80538092113004 0.25000000000000 9.012 > 4 17 Be 0.36699670423439 0.06161578310435 0.75000000000000 9.012 > 5 18 Be 0.86699670423439 0.06161578310435 0.75000000000000 9.012 > 5 19 Be 0.36699670423439 0.56161578310435 0.75000000000000 9.012 > 5 20 Be 0.86699670423439 0.56161578310435 0.75000000000000 9.012 > 5 21 Be 0.19461907886996 0.13300329576561 0.75000000000000 9.012 > 6 22 Be 0.69461907886996 0.13300329576561 0.75000000000000 9.012 > 6 23 Be 0.19461907886996 0.63300329576561 0.75000000000000 9.012 > 6 24 Be 0.69461907886996 0.63300329576561 0.75000000000000 9.012 > 6 *25 F 0.37710499106155 0.37405170470556 0.38110883729328 18.998 > 7 26 F 0.87710499106155 0.37405170470556 0.38110883729328 18.998 > 7 27 F 0.37710499106155 0.87405170470556 0.38110883729328 18.998 > 7 28 F 0.87710499106155 0.87405170470556 0.38110883729328 18.998 > 7 29 F 0.12594829529444 0.00305328635599 0.38110883729328 18.998 > 8 30 F 0.62594829529444 0.00305328635599 0.38110883729328 18.998 > 8 31 F 0.12594829529444 0.50305328635599 0.38110883729328 18.998 > 8 32 F 0.62594829529444 0.50305328635599 0.38110883729328 18.998 > 8 33 F 0.49694671364401 0.12289500893845 0.38110883729328 18.998 > 9 34 F 0.99694671364401 0.12289500893845 0.38110883729328 18.998 > 9 35 F 0.49694671364401 0.62289500893845 0.38110883729328 18.998 > 9 36 F 0.99694671364401 0.62289500893845 0.38110883729328 18.998 > 9 37 F 0.49694671364401 0.37405170470556 0.61889116270672 18.998 > 10 38 F 0.99694671364401 0.37405170470556 0.61889116270672 18.998 > 10 39 F 0.49694671364401 0.87405170470556 0.61889116270672 18.998 > 10 40 F 0.99694671364401 0.87405170470556 0.61889116270672 18.998 > 10 *41 F 0.45430323895089 0.19522995959368 0.75000000000000 18.998 > 11 42 F 0.95430323895089 0.19522995959368 0.75000000000000 18.998 > 11 43 F 0.45430323895089 0.69522995959368 0.75000000000000 18.998 > 11 44 F 0.95430323895089 0.69522995959368 0.75000000000000 18.998 > 11 45 F 0.30477004040632 0.25907327935721 0.75000000000000 18.998 > 12 46 F 0.80477004040632 0.25907327935721 0.75000000000000 18.998 > 12 47 F 0.30477004040632 0.75907327935721 0.75000000000000 18.998 > 12 48 F 0.80477004040632 0.75907327935721 0.75000000000000 18.998 > 12 49 F 0.24092672064279 0.04569676104911 0.75000000000000 18.998 > 13 50 F 0.74092672064279 0.04569676104911 0.75000000000000 18.998 > 13 51 F 0.24092672064279 0.54569676104911 0.75000000000000 18.998 > 13 52 F 0.74092672064279 0.54569676104911 0.75000000000000 18.998 > 13 53 F 0.24092672064279 0.19522995959368 0.25000000000000 18.998 > 14 54 F 0.74092672064279 0.19522995959368 0.25000000000000 18.998 > 14 55 F 0.24092672064279 0.69522995959368 0.25000000000000 18.998 > 14 56 F 0.74092672064279 0.69522995959368 0.25000000000000 18.998 > 14 57 F 0.30477004040632 0.04569676104911 0.25000000000000 18.998 > 15 58 F 0.80477004040632 0.04569676104911 0.25000000000000 18.998 > 15 59 F 0.30477004040632 0.54569676104911 0.25000000000000 18.998 > 15 60 F 0.80477004040632 0.54569676104911 0.25000000000000 18.998 > 15 61 F 0.45430323895089 0.25907327935721 0.25000000000000 18.998 > 16 62 F 0.95430323895089 0.25907327935721 0.25000000000000 18.998 > 16 63 F 0.45430323895089 0.75907327935721 0.25000000000000 18.998 > 16 64 F 0.95430323895089 0.75907327935721 0.25000000000000 18.998 > 16 65 F 0.49694671364401 0.37405170470556 0.88110883729328 18.998 > 17 66 F 0.99694671364401 0.37405170470556 0.88110883729328 18.998 > 17 67 F 0.49694671364401 0.87405170470556 0.88110883729328 18.998 > 17 68 F 0.99694671364401 0.87405170470556 0.88110883729328 18.998 > 17 69 F 0.12594829529444 0.12289500893845 0.61889116270672 18.998 > 18 70 F 0.62594829529444 0.12289500893845 0.61889116270672 18.998 > 18 71 F 0.12594829529444 0.62289500893845 0.61889116270672 18.998 > 18 72 F 0.62594829529444 0.62289500893845 0.61889116270672 18.998 > 18 73 F 0.37710499106155 0.00305328635599 0.61889116270672 18.998 > 19 74 F 0.87710499106155 0.00305328635599 0.61889116270672 18.998 > 19 75 F 0.37710499106155 0.50305328635599 0.61889116270672 18.998 > 19 76 F 0.87710499106155 0.50305328635599 0.61889116270672 18.998 > 19 77 F 0.37710499106155 0.00305328635599 0.88110883729328 18.998 > 20 78 F 0.87710499106155 0.00305328635599 0.88110883729328 18.998 > 20 79 F 0.37710499106155 0.50305328635599 0.88110883729328 18.998 > 20 80 F 0.87710499106155 0.50305328635599 0.88110883729328 18.998 > 20 81 F 0.12594829529444 0.12289500893845 0.88110883729328 18.998 > 21 82 F 0.62594829529444 0.12289500893845 0.88110883729328 18.998 > 21 83 F 0.12594829529444 0.62289500893845 0.88110883729328 18.998 > 21 84 F 0.62594829529444 0.62289500893845 0.88110883729328 18.998 > 21 85 F 0.37710499106155 0.37405170470556 0.11889116270672 18.998 > 22 86 F 0.87710499106155 0.37405170470556 0.11889116270672 18.998 > 22 87 F 0.37710499106155 0.87405170470556 0.11889116270672 18.998 > 22 88 F 0.87710499106155 0.87405170470556 0.11889116270672 18.998 > 22 89 F 0.12594829529444 0.00305328635599 0.11889116270672 18.998 > 23 90 F 0.62594829529444 0.00305328635599 0.11889116270672 18.998 > 23 91 F 0.12594829529444 0.50305328635599 0.11889116270672 18.998 > 23 92 F 0.62594829529444 0.50305328635599 0.11889116270672 18.998 > 23 93 F 0.49694671364401 0.12289500893845 0.11889116270672 18.998 > 24 94 F 0.99694671364401 0.12289500893845 0.11889116270672 18.998 > 24 95 F 0.49694671364401 0.62289500893845 0.11889116270672 18.998 > 24 96 F 0.99694671364401 0.62289500893845 0.11889116270672 18.998 > 24 *97 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 25 98 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 25 99 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 25 100 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 25 101 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 26 102 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 26 103 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 26 104 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 26 *105 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 27 106 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 27 107 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 27 108 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 27 109 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 28 110 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 28 111 Rb 0.16666666666667 0.83333333333333 0.00000000000000 85.468 > 28 112 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9531597 -0.0000000 0.0000000 0.0000000 1.9531597 0.0000000 0.0000000 0.0000000 1.9306492 -------------------------- Born effective charges -------------------------- 1 Be 1.6935258 0.0184415 0.0000000 0.1307435 1.9602751 0.0000000 0.0000000 -0.0000000 1.8418658 2 Be 1.9581868 -0.0220586 0.0000000 -0.1343606 1.6956141 0.0000000 0.0000000 -0.0000000 1.8418658 3 Be 1.8289888 0.2089531 0.0000000 0.0966511 1.8248121 0.0000000 0.0000000 -0.0000000 1.8418658 4 Be 1.6935258 -0.0184415 0.0000000 -0.1307435 1.9602751 0.0000000 0.0000000 -0.0000000 1.8418658 5 Be 1.8289888 -0.2089531 0.0000000 -0.0966511 1.8248121 0.0000000 0.0000000 -0.0000000 1.8418658 6 Be 1.9581868 0.0220586 0.0000000 0.1343606 1.6956141 0.0000000 0.0000000 -0.0000000 1.8418658 7 F -0.8154755 -0.0942715 0.0262020 -0.0607085 -1.0236716 -0.3978976 0.0471036 -0.3804790 -1.1680564 8 F -1.0387308 -0.0681881 0.3314885 -0.0346251 -0.8004162 0.2216404 0.3059526 0.2310324 -1.1680564 9 F -0.9045142 0.1121150 -0.3576904 0.1456781 -0.9346328 0.1762572 -0.3530563 0.1494465 -1.1680564 10 F -0.8154755 0.0942715 0.0262020 0.0607085 -1.0236716 0.3978976 0.0471036 0.3804790 -1.1680564 11 F -0.8109072 0.1949023 0.0000000 0.1515293 -1.4535279 0.0000000 0.0000000 -0.0000000 -0.6273570 12 F -1.1428634 -0.3431843 0.0000000 -0.3865573 -1.1215716 0.0000000 0.0000000 -0.0000000 -0.6273570 13 F -1.4428819 0.2133415 0.0000000 0.1699685 -0.8215531 0.0000000 0.0000000 -0.0000000 -0.6273570 14 F -0.8109072 -0.1949023 0.0000000 -0.1515293 -1.4535279 0.0000000 0.0000000 -0.0000000 -0.6273570 15 F -1.4428819 -0.2133415 0.0000000 -0.1699685 -0.8215531 0.0000000 0.0000000 -0.0000000 -0.6273570 16 F -1.1428634 0.3431843 0.0000000 0.3865573 -1.1215716 0.0000000 0.0000000 -0.0000000 -0.6273570 17 F -0.8154755 0.0942715 -0.0262020 0.0607085 -1.0236716 -0.3978976 -0.0471036 -0.3804790 -1.1680564 18 F -0.9045142 -0.1121150 -0.3576904 -0.1456781 -0.9346328 -0.1762572 -0.3530563 -0.1494465 -1.1680564 19 F -1.0387308 0.0681881 0.3314885 0.0346251 -0.8004162 -0.2216404 0.3059526 -0.2310324 -1.1680564 20 F -1.0387308 0.0681881 -0.3314885 0.0346251 -0.8004162 0.2216404 -0.3059526 0.2310324 -1.1680564 21 F -0.9045142 -0.1121150 0.3576904 -0.1456781 -0.9346328 0.1762572 0.3530563 0.1494465 -1.1680564 22 F -0.8154755 -0.0942715 -0.0262020 -0.0607085 -1.0236716 0.3978976 -0.0471036 0.3804790 -1.1680564 23 F -1.0387308 -0.0681881 -0.3314885 -0.0346251 -0.8004162 -0.2216404 -0.3059526 -0.2310324 -1.1680564 24 F -0.9045142 0.1121150 0.3576904 0.1456781 -0.9346328 -0.1762572 0.3530563 -0.1494465 -1.1680564 25 Zn 2.1317794 0.0000000 0.0000000 0.0000000 2.1317794 0.0000000 0.0000000 -0.0000000 2.2829123 26 Zn 2.1317794 0.0000000 0.0000000 0.0000000 2.1317794 0.0000000 0.0000000 -0.0000000 2.2829123 27 Rb 1.3016129 0.0000000 0.0000000 0.0000000 1.3016129 0.0000000 0.0000000 -0.0000000 1.0818996 28 Rb 1.3016129 0.0000000 0.0000000 0.0000000 1.3016129 0.0000000 0.0000000 -0.0000000 1.0818996 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 320 - Time: 1.560 Solver_block: 200 / 320 - Time: 1.538 Solver_block: 300 / 320 - Time: 1.531 Solver_block: 320 / 320 - Time: 0.366 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.026 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:06:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:06:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.699531333315580 0.000000000000000 0.000000000000000 b -3.349765666657790 5.801964328101123 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714505900000001 Atomic positions (fractional): 1 Be 0.87676843379130 0.61076184226008 0.75000000000000 9.012 2 Be 0.87676843379130 0.26600659153122 0.25000000000000 9.012 3 Be 0.38923815773992 0.12323156620870 0.25000000000000 9.012 4 Be 0.73399340846878 0.61076184226008 0.25000000000000 9.012 5 Be 0.73399340846878 0.12323156620870 0.75000000000000 9.012 6 Be 0.38923815773992 0.26600659153122 0.75000000000000 9.012 7 F 0.75420998212309 0.74810340941112 0.38110883729328 18.998 8 F 0.25189659058888 0.00610657271198 0.38110883729328 18.998 9 F 0.99389342728802 0.24579001787691 0.38110883729328 18.998 10 F 0.99389342728802 0.74810340941112 0.61889116270672 18.998 11 F 0.90860647790179 0.39045991918736 0.75000000000000 18.998 12 F 0.60954008081264 0.51814655871443 0.75000000000000 18.998 13 F 0.48185344128557 0.09139352209821 0.75000000000000 18.998 14 F 0.48185344128557 0.39045991918736 0.25000000000000 18.998 15 F 0.60954008081264 0.09139352209821 0.25000000000000 18.998 16 F 0.90860647790179 0.51814655871443 0.25000000000000 18.998 17 F 0.99389342728802 0.74810340941112 0.88110883729328 18.998 18 F 0.25189659058888 0.24579001787691 0.61889116270672 18.998 19 F 0.75420998212309 0.00610657271198 0.61889116270672 18.998 20 F 0.75420998212309 0.00610657271198 0.88110883729328 18.998 21 F 0.25189659058888 0.24579001787691 0.88110883729328 18.998 22 F 0.75420998212309 0.74810340941112 0.11889116270672 18.998 23 F 0.25189659058888 0.00610657271198 0.11889116270672 18.998 24 F 0.99389342728802 0.24579001787691 0.11889116270672 18.998 25 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 26 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 27 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 28 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.399062666631160 0.000000000000000 0.000000000000000 b -6.699531333315580 11.603928656202246 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714505900000001 Atomic positions (fractional): 1 Be 0.43838421689565 0.30538092113004 0.75000000000000 9.012 > 1 2 Be 0.93838421689565 0.30538092113004 0.75000000000000 9.012 > 1 3 Be 0.43838421689565 0.80538092113004 0.75000000000000 9.012 > 1 4 Be 0.93838421689565 0.80538092113004 0.75000000000000 9.012 > 1 5 Be 0.43838421689565 0.13300329576561 0.25000000000000 9.012 > 5 6 Be 0.93838421689565 0.13300329576561 0.25000000000000 9.012 > 5 7 Be 0.43838421689565 0.63300329576561 0.25000000000000 9.012 > 5 8 Be 0.93838421689565 0.63300329576561 0.25000000000000 9.012 > 5 9 Be 0.19461907886996 0.06161578310435 0.25000000000000 9.012 > 9 10 Be 0.69461907886996 0.06161578310435 0.25000000000000 9.012 > 9 11 Be 0.19461907886996 0.56161578310435 0.25000000000000 9.012 > 9 12 Be 0.69461907886996 0.56161578310435 0.25000000000000 9.012 > 9 13 Be 0.36699670423439 0.30538092113004 0.25000000000000 9.012 > 13 14 Be 0.86699670423439 0.30538092113004 0.25000000000000 9.012 > 13 15 Be 0.36699670423439 0.80538092113004 0.25000000000000 9.012 > 13 16 Be 0.86699670423439 0.80538092113004 0.25000000000000 9.012 > 13 17 Be 0.36699670423439 0.06161578310435 0.75000000000000 9.012 > 17 18 Be 0.86699670423439 0.06161578310435 0.75000000000000 9.012 > 17 19 Be 0.36699670423439 0.56161578310435 0.75000000000000 9.012 > 17 20 Be 0.86699670423439 0.56161578310435 0.75000000000000 9.012 > 17 21 Be 0.19461907886996 0.13300329576561 0.75000000000000 9.012 > 21 22 Be 0.69461907886996 0.13300329576561 0.75000000000000 9.012 > 21 23 Be 0.19461907886996 0.63300329576561 0.75000000000000 9.012 > 21 24 Be 0.69461907886996 0.63300329576561 0.75000000000000 9.012 > 21 25 F 0.37710499106155 0.37405170470556 0.38110883729328 18.998 > 25 26 F 0.87710499106155 0.37405170470556 0.38110883729328 18.998 > 25 27 F 0.37710499106155 0.87405170470556 0.38110883729328 18.998 > 25 28 F 0.87710499106155 0.87405170470556 0.38110883729328 18.998 > 25 29 F 0.12594829529444 0.00305328635599 0.38110883729328 18.998 > 29 30 F 0.62594829529444 0.00305328635599 0.38110883729328 18.998 > 29 31 F 0.12594829529444 0.50305328635599 0.38110883729328 18.998 > 29 32 F 0.62594829529444 0.50305328635599 0.38110883729328 18.998 > 29 33 F 0.49694671364401 0.12289500893845 0.38110883729328 18.998 > 33 34 F 0.99694671364401 0.12289500893845 0.38110883729328 18.998 > 33 35 F 0.49694671364401 0.62289500893845 0.38110883729328 18.998 > 33 36 F 0.99694671364401 0.62289500893845 0.38110883729328 18.998 > 33 37 F 0.49694671364401 0.37405170470556 0.61889116270672 18.998 > 37 38 F 0.99694671364401 0.37405170470556 0.61889116270672 18.998 > 37 39 F 0.49694671364401 0.87405170470556 0.61889116270672 18.998 > 37 40 F 0.99694671364401 0.87405170470556 0.61889116270672 18.998 > 37 41 F 0.45430323895089 0.19522995959368 0.75000000000000 18.998 > 41 42 F 0.95430323895089 0.19522995959368 0.75000000000000 18.998 > 41 43 F 0.45430323895089 0.69522995959368 0.75000000000000 18.998 > 41 44 F 0.95430323895089 0.69522995959368 0.75000000000000 18.998 > 41 45 F 0.30477004040632 0.25907327935721 0.75000000000000 18.998 > 45 46 F 0.80477004040632 0.25907327935721 0.75000000000000 18.998 > 45 47 F 0.30477004040632 0.75907327935721 0.75000000000000 18.998 > 45 48 F 0.80477004040632 0.75907327935721 0.75000000000000 18.998 > 45 49 F 0.24092672064279 0.04569676104911 0.75000000000000 18.998 > 49 50 F 0.74092672064279 0.04569676104911 0.75000000000000 18.998 > 49 51 F 0.24092672064279 0.54569676104911 0.75000000000000 18.998 > 49 52 F 0.74092672064279 0.54569676104911 0.75000000000000 18.998 > 49 53 F 0.24092672064279 0.19522995959368 0.25000000000000 18.998 > 53 54 F 0.74092672064279 0.19522995959368 0.25000000000000 18.998 > 53 55 F 0.24092672064279 0.69522995959368 0.25000000000000 18.998 > 53 56 F 0.74092672064279 0.69522995959368 0.25000000000000 18.998 > 53 57 F 0.30477004040632 0.04569676104911 0.25000000000000 18.998 > 57 58 F 0.80477004040632 0.04569676104911 0.25000000000000 18.998 > 57 59 F 0.30477004040632 0.54569676104911 0.25000000000000 18.998 > 57 60 F 0.80477004040632 0.54569676104911 0.25000000000000 18.998 > 57 61 F 0.45430323895089 0.25907327935721 0.25000000000000 18.998 > 61 62 F 0.95430323895089 0.25907327935721 0.25000000000000 18.998 > 61 63 F 0.45430323895089 0.75907327935721 0.25000000000000 18.998 > 61 64 F 0.95430323895089 0.75907327935721 0.25000000000000 18.998 > 61 65 F 0.49694671364401 0.37405170470556 0.88110883729328 18.998 > 65 66 F 0.99694671364401 0.37405170470556 0.88110883729328 18.998 > 65 67 F 0.49694671364401 0.87405170470556 0.88110883729328 18.998 > 65 68 F 0.99694671364401 0.87405170470556 0.88110883729328 18.998 > 65 69 F 0.12594829529444 0.12289500893845 0.61889116270672 18.998 > 69 70 F 0.62594829529444 0.12289500893845 0.61889116270672 18.998 > 69 71 F 0.12594829529444 0.62289500893845 0.61889116270672 18.998 > 69 72 F 0.62594829529444 0.62289500893845 0.61889116270672 18.998 > 69 73 F 0.37710499106155 0.00305328635599 0.61889116270672 18.998 > 73 74 F 0.87710499106155 0.00305328635599 0.61889116270672 18.998 > 73 75 F 0.37710499106155 0.50305328635599 0.61889116270672 18.998 > 73 76 F 0.87710499106155 0.50305328635599 0.61889116270672 18.998 > 73 77 F 0.37710499106155 0.00305328635599 0.88110883729328 18.998 > 77 78 F 0.87710499106155 0.00305328635599 0.88110883729328 18.998 > 77 79 F 0.37710499106155 0.50305328635599 0.88110883729328 18.998 > 77 80 F 0.87710499106155 0.50305328635599 0.88110883729328 18.998 > 77 81 F 0.12594829529444 0.12289500893845 0.88110883729328 18.998 > 81 82 F 0.62594829529444 0.12289500893845 0.88110883729328 18.998 > 81 83 F 0.12594829529444 0.62289500893845 0.88110883729328 18.998 > 81 84 F 0.62594829529444 0.62289500893845 0.88110883729328 18.998 > 81 85 F 0.37710499106155 0.37405170470556 0.11889116270672 18.998 > 85 86 F 0.87710499106155 0.37405170470556 0.11889116270672 18.998 > 85 87 F 0.37710499106155 0.87405170470556 0.11889116270672 18.998 > 85 88 F 0.87710499106155 0.87405170470556 0.11889116270672 18.998 > 85 89 F 0.12594829529444 0.00305328635599 0.11889116270672 18.998 > 89 90 F 0.62594829529444 0.00305328635599 0.11889116270672 18.998 > 89 91 F 0.12594829529444 0.50305328635599 0.11889116270672 18.998 > 89 92 F 0.62594829529444 0.50305328635599 0.11889116270672 18.998 > 89 93 F 0.49694671364401 0.12289500893845 0.11889116270672 18.998 > 93 94 F 0.99694671364401 0.12289500893845 0.11889116270672 18.998 > 93 95 F 0.49694671364401 0.62289500893845 0.11889116270672 18.998 > 93 96 F 0.99694671364401 0.62289500893845 0.11889116270672 18.998 > 93 97 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 97 98 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 97 99 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 97 100 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 97 101 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 101 102 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 101 103 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 101 104 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 101 105 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 105 106 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 105 107 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 105 108 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 105 109 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 109 110 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 109 111 Rb 0.16666666666667 0.83333333333333 0.00000000000000 85.468 > 109 112 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9531597 -0.0000000 0.0000000 0.0000000 1.9531597 0.0000000 0.0000000 0.0000000 1.9306492 -------------------------- Born effective charges -------------------------- 1 Be 1.6935258 0.0184415 0.0000000 0.1307435 1.9602751 0.0000000 0.0000000 -0.0000000 1.8418658 2 Be 1.9581868 -0.0220586 0.0000000 -0.1343606 1.6956141 0.0000000 0.0000000 -0.0000000 1.8418658 3 Be 1.8289888 0.2089531 0.0000000 0.0966511 1.8248121 0.0000000 0.0000000 -0.0000000 1.8418658 4 Be 1.6935258 -0.0184415 0.0000000 -0.1307435 1.9602751 0.0000000 0.0000000 -0.0000000 1.8418658 5 Be 1.8289888 -0.2089531 0.0000000 -0.0966511 1.8248121 0.0000000 0.0000000 -0.0000000 1.8418658 6 Be 1.9581868 0.0220586 0.0000000 0.1343606 1.6956141 0.0000000 0.0000000 -0.0000000 1.8418658 7 F -0.8154755 -0.0942715 0.0262020 -0.0607085 -1.0236716 -0.3978976 0.0471036 -0.3804790 -1.1680564 8 F -1.0387308 -0.0681881 0.3314885 -0.0346251 -0.8004162 0.2216404 0.3059526 0.2310324 -1.1680564 9 F -0.9045142 0.1121150 -0.3576904 0.1456781 -0.9346328 0.1762572 -0.3530563 0.1494465 -1.1680564 10 F -0.8154755 0.0942715 0.0262020 0.0607085 -1.0236716 0.3978976 0.0471036 0.3804790 -1.1680564 11 F -0.8109072 0.1949023 0.0000000 0.1515293 -1.4535279 0.0000000 0.0000000 -0.0000000 -0.6273570 12 F -1.1428634 -0.3431843 0.0000000 -0.3865573 -1.1215716 0.0000000 0.0000000 -0.0000000 -0.6273570 13 F -1.4428819 0.2133415 0.0000000 0.1699685 -0.8215531 0.0000000 0.0000000 -0.0000000 -0.6273570 14 F -0.8109072 -0.1949023 0.0000000 -0.1515293 -1.4535279 0.0000000 0.0000000 -0.0000000 -0.6273570 15 F -1.4428819 -0.2133415 0.0000000 -0.1699685 -0.8215531 0.0000000 0.0000000 -0.0000000 -0.6273570 16 F -1.1428634 0.3431843 0.0000000 0.3865573 -1.1215716 0.0000000 0.0000000 -0.0000000 -0.6273570 17 F -0.8154755 0.0942715 -0.0262020 0.0607085 -1.0236716 -0.3978976 -0.0471036 -0.3804790 -1.1680564 18 F -0.9045142 -0.1121150 -0.3576904 -0.1456781 -0.9346328 -0.1762572 -0.3530563 -0.1494465 -1.1680564 19 F -1.0387308 0.0681881 0.3314885 0.0346251 -0.8004162 -0.2216404 0.3059526 -0.2310324 -1.1680564 20 F -1.0387308 0.0681881 -0.3314885 0.0346251 -0.8004162 0.2216404 -0.3059526 0.2310324 -1.1680564 21 F -0.9045142 -0.1121150 0.3576904 -0.1456781 -0.9346328 0.1762572 0.3530563 0.1494465 -1.1680564 22 F -0.8154755 -0.0942715 -0.0262020 -0.0607085 -1.0236716 0.3978976 -0.0471036 0.3804790 -1.1680564 23 F -1.0387308 -0.0681881 -0.3314885 -0.0346251 -0.8004162 -0.2216404 -0.3059526 -0.2310324 -1.1680564 24 F -0.9045142 0.1121150 0.3576904 0.1456781 -0.9346328 -0.1762572 0.3530563 -0.1494465 -1.1680564 25 Zn 2.1317794 0.0000000 0.0000000 0.0000000 2.1317794 0.0000000 0.0000000 -0.0000000 2.2829123 26 Zn 2.1317794 0.0000000 0.0000000 0.0000000 2.1317794 0.0000000 0.0000000 -0.0000000 2.2829123 27 Rb 1.3016129 0.0000000 0.0000000 0.0000000 1.3016129 0.0000000 0.0000000 -0.0000000 1.0818996 28 Rb 1.3016129 0.0000000 0.0000000 0.0000000 1.3016129 0.0000000 0.0000000 -0.0000000 1.0818996 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000057 (xyx) 0.00000057 (xyx) 0.00000057 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000023 (xy) -0.00000023 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:06:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:06:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.699531333315580 0.000000000000000 0.000000000000000 b -3.349765666657790 5.801964328101123 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714505900000001 Atomic positions (fractional): 1 Be 0.87676843379130 0.61076184226008 0.75000000000000 9.012 2 Be 0.87676843379130 0.26600659153122 0.25000000000000 9.012 3 Be 0.38923815773992 0.12323156620870 0.25000000000000 9.012 4 Be 0.73399340846878 0.61076184226008 0.25000000000000 9.012 5 Be 0.73399340846878 0.12323156620870 0.75000000000000 9.012 6 Be 0.38923815773992 0.26600659153122 0.75000000000000 9.012 7 F 0.75420998212309 0.74810340941112 0.38110883729328 18.998 8 F 0.25189659058888 0.00610657271198 0.38110883729328 18.998 9 F 0.99389342728802 0.24579001787691 0.38110883729328 18.998 10 F 0.99389342728802 0.74810340941112 0.61889116270672 18.998 11 F 0.90860647790179 0.39045991918736 0.75000000000000 18.998 12 F 0.60954008081264 0.51814655871443 0.75000000000000 18.998 13 F 0.48185344128557 0.09139352209821 0.75000000000000 18.998 14 F 0.48185344128557 0.39045991918736 0.25000000000000 18.998 15 F 0.60954008081264 0.09139352209821 0.25000000000000 18.998 16 F 0.90860647790179 0.51814655871443 0.25000000000000 18.998 17 F 0.99389342728802 0.74810340941112 0.88110883729328 18.998 18 F 0.25189659058888 0.24579001787691 0.61889116270672 18.998 19 F 0.75420998212309 0.00610657271198 0.61889116270672 18.998 20 F 0.75420998212309 0.00610657271198 0.88110883729328 18.998 21 F 0.25189659058888 0.24579001787691 0.88110883729328 18.998 22 F 0.75420998212309 0.74810340941112 0.11889116270672 18.998 23 F 0.25189659058888 0.00610657271198 0.11889116270672 18.998 24 F 0.99389342728802 0.24579001787691 0.11889116270672 18.998 25 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 26 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 27 Rb 0.33333333333333 0.66666666666667 0.50000000000000 85.468 28 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.399062666631160 0.000000000000000 0.000000000000000 b -6.699531333315580 11.603928656202246 0.000000000000000 c 0.000000000000000 0.000000000000000 9.714505900000001 Atomic positions (fractional): 1 Be 0.43838421689565 0.30538092113004 0.75000000000000 9.012 > 1 2 Be 0.93838421689565 0.30538092113004 0.75000000000000 9.012 > 1 3 Be 0.43838421689565 0.80538092113004 0.75000000000000 9.012 > 1 4 Be 0.93838421689565 0.80538092113004 0.75000000000000 9.012 > 1 5 Be 0.43838421689565 0.13300329576561 0.25000000000000 9.012 > 5 6 Be 0.93838421689565 0.13300329576561 0.25000000000000 9.012 > 5 7 Be 0.43838421689565 0.63300329576561 0.25000000000000 9.012 > 5 8 Be 0.93838421689565 0.63300329576561 0.25000000000000 9.012 > 5 9 Be 0.19461907886996 0.06161578310435 0.25000000000000 9.012 > 9 10 Be 0.69461907886996 0.06161578310435 0.25000000000000 9.012 > 9 11 Be 0.19461907886996 0.56161578310435 0.25000000000000 9.012 > 9 12 Be 0.69461907886996 0.56161578310435 0.25000000000000 9.012 > 9 13 Be 0.36699670423439 0.30538092113004 0.25000000000000 9.012 > 13 14 Be 0.86699670423439 0.30538092113004 0.25000000000000 9.012 > 13 15 Be 0.36699670423439 0.80538092113004 0.25000000000000 9.012 > 13 16 Be 0.86699670423439 0.80538092113004 0.25000000000000 9.012 > 13 17 Be 0.36699670423439 0.06161578310435 0.75000000000000 9.012 > 17 18 Be 0.86699670423439 0.06161578310435 0.75000000000000 9.012 > 17 19 Be 0.36699670423439 0.56161578310435 0.75000000000000 9.012 > 17 20 Be 0.86699670423439 0.56161578310435 0.75000000000000 9.012 > 17 21 Be 0.19461907886996 0.13300329576561 0.75000000000000 9.012 > 21 22 Be 0.69461907886996 0.13300329576561 0.75000000000000 9.012 > 21 23 Be 0.19461907886996 0.63300329576561 0.75000000000000 9.012 > 21 24 Be 0.69461907886996 0.63300329576561 0.75000000000000 9.012 > 21 25 F 0.37710499106155 0.37405170470556 0.38110883729328 18.998 > 25 26 F 0.87710499106155 0.37405170470556 0.38110883729328 18.998 > 25 27 F 0.37710499106155 0.87405170470556 0.38110883729328 18.998 > 25 28 F 0.87710499106155 0.87405170470556 0.38110883729328 18.998 > 25 29 F 0.12594829529444 0.00305328635599 0.38110883729328 18.998 > 29 30 F 0.62594829529444 0.00305328635599 0.38110883729328 18.998 > 29 31 F 0.12594829529444 0.50305328635599 0.38110883729328 18.998 > 29 32 F 0.62594829529444 0.50305328635599 0.38110883729328 18.998 > 29 33 F 0.49694671364401 0.12289500893845 0.38110883729328 18.998 > 33 34 F 0.99694671364401 0.12289500893845 0.38110883729328 18.998 > 33 35 F 0.49694671364401 0.62289500893845 0.38110883729328 18.998 > 33 36 F 0.99694671364401 0.62289500893845 0.38110883729328 18.998 > 33 37 F 0.49694671364401 0.37405170470556 0.61889116270672 18.998 > 37 38 F 0.99694671364401 0.37405170470556 0.61889116270672 18.998 > 37 39 F 0.49694671364401 0.87405170470556 0.61889116270672 18.998 > 37 40 F 0.99694671364401 0.87405170470556 0.61889116270672 18.998 > 37 41 F 0.45430323895089 0.19522995959368 0.75000000000000 18.998 > 41 42 F 0.95430323895089 0.19522995959368 0.75000000000000 18.998 > 41 43 F 0.45430323895089 0.69522995959368 0.75000000000000 18.998 > 41 44 F 0.95430323895089 0.69522995959368 0.75000000000000 18.998 > 41 45 F 0.30477004040632 0.25907327935721 0.75000000000000 18.998 > 45 46 F 0.80477004040632 0.25907327935721 0.75000000000000 18.998 > 45 47 F 0.30477004040632 0.75907327935721 0.75000000000000 18.998 > 45 48 F 0.80477004040632 0.75907327935721 0.75000000000000 18.998 > 45 49 F 0.24092672064279 0.04569676104911 0.75000000000000 18.998 > 49 50 F 0.74092672064279 0.04569676104911 0.75000000000000 18.998 > 49 51 F 0.24092672064279 0.54569676104911 0.75000000000000 18.998 > 49 52 F 0.74092672064279 0.54569676104911 0.75000000000000 18.998 > 49 53 F 0.24092672064279 0.19522995959368 0.25000000000000 18.998 > 53 54 F 0.74092672064279 0.19522995959368 0.25000000000000 18.998 > 53 55 F 0.24092672064279 0.69522995959368 0.25000000000000 18.998 > 53 56 F 0.74092672064279 0.69522995959368 0.25000000000000 18.998 > 53 57 F 0.30477004040632 0.04569676104911 0.25000000000000 18.998 > 57 58 F 0.80477004040632 0.04569676104911 0.25000000000000 18.998 > 57 59 F 0.30477004040632 0.54569676104911 0.25000000000000 18.998 > 57 60 F 0.80477004040632 0.54569676104911 0.25000000000000 18.998 > 57 61 F 0.45430323895089 0.25907327935721 0.25000000000000 18.998 > 61 62 F 0.95430323895089 0.25907327935721 0.25000000000000 18.998 > 61 63 F 0.45430323895089 0.75907327935721 0.25000000000000 18.998 > 61 64 F 0.95430323895089 0.75907327935721 0.25000000000000 18.998 > 61 65 F 0.49694671364401 0.37405170470556 0.88110883729328 18.998 > 65 66 F 0.99694671364401 0.37405170470556 0.88110883729328 18.998 > 65 67 F 0.49694671364401 0.87405170470556 0.88110883729328 18.998 > 65 68 F 0.99694671364401 0.87405170470556 0.88110883729328 18.998 > 65 69 F 0.12594829529444 0.12289500893845 0.61889116270672 18.998 > 69 70 F 0.62594829529444 0.12289500893845 0.61889116270672 18.998 > 69 71 F 0.12594829529444 0.62289500893845 0.61889116270672 18.998 > 69 72 F 0.62594829529444 0.62289500893845 0.61889116270672 18.998 > 69 73 F 0.37710499106155 0.00305328635599 0.61889116270672 18.998 > 73 74 F 0.87710499106155 0.00305328635599 0.61889116270672 18.998 > 73 75 F 0.37710499106155 0.50305328635599 0.61889116270672 18.998 > 73 76 F 0.87710499106155 0.50305328635599 0.61889116270672 18.998 > 73 77 F 0.37710499106155 0.00305328635599 0.88110883729328 18.998 > 77 78 F 0.87710499106155 0.00305328635599 0.88110883729328 18.998 > 77 79 F 0.37710499106155 0.50305328635599 0.88110883729328 18.998 > 77 80 F 0.87710499106155 0.50305328635599 0.88110883729328 18.998 > 77 81 F 0.12594829529444 0.12289500893845 0.88110883729328 18.998 > 81 82 F 0.62594829529444 0.12289500893845 0.88110883729328 18.998 > 81 83 F 0.12594829529444 0.62289500893845 0.88110883729328 18.998 > 81 84 F 0.62594829529444 0.62289500893845 0.88110883729328 18.998 > 81 85 F 0.37710499106155 0.37405170470556 0.11889116270672 18.998 > 85 86 F 0.87710499106155 0.37405170470556 0.11889116270672 18.998 > 85 87 F 0.37710499106155 0.87405170470556 0.11889116270672 18.998 > 85 88 F 0.87710499106155 0.87405170470556 0.11889116270672 18.998 > 85 89 F 0.12594829529444 0.00305328635599 0.11889116270672 18.998 > 89 90 F 0.62594829529444 0.00305328635599 0.11889116270672 18.998 > 89 91 F 0.12594829529444 0.50305328635599 0.11889116270672 18.998 > 89 92 F 0.62594829529444 0.50305328635599 0.11889116270672 18.998 > 89 93 F 0.49694671364401 0.12289500893845 0.11889116270672 18.998 > 93 94 F 0.99694671364401 0.12289500893845 0.11889116270672 18.998 > 93 95 F 0.49694671364401 0.62289500893845 0.11889116270672 18.998 > 93 96 F 0.99694671364401 0.62289500893845 0.11889116270672 18.998 > 93 97 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 97 98 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 97 99 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 97 100 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 97 101 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 101 102 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 101 103 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 101 104 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 101 105 Rb 0.16666666666667 0.33333333333333 0.50000000000000 85.468 > 105 106 Rb 0.66666666666667 0.33333333333333 0.50000000000000 85.468 > 105 107 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 105 108 Rb 0.66666666666667 0.83333333333333 0.50000000000000 85.468 > 105 109 Rb 0.16666666666667 0.33333333333333 0.00000000000000 85.468 > 109 110 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 109 111 Rb 0.16666666666667 0.83333333333333 0.00000000000000 85.468 > 109 112 Rb 0.66666666666667 0.83333333333333 0.00000000000000 85.468 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.9531597 -0.0000000 0.0000000 0.0000000 1.9531597 0.0000000 0.0000000 0.0000000 1.9306492 -------------------------- Born effective charges -------------------------- 1 Be 1.6935258 0.0184415 0.0000000 0.1307435 1.9602751 0.0000000 0.0000000 -0.0000000 1.8418658 2 Be 1.9581868 -0.0220586 0.0000000 -0.1343606 1.6956141 0.0000000 0.0000000 -0.0000000 1.8418658 3 Be 1.8289888 0.2089531 0.0000000 0.0966511 1.8248121 0.0000000 0.0000000 -0.0000000 1.8418658 4 Be 1.6935258 -0.0184415 0.0000000 -0.1307435 1.9602751 0.0000000 0.0000000 -0.0000000 1.8418658 5 Be 1.8289888 -0.2089531 0.0000000 -0.0966511 1.8248121 0.0000000 0.0000000 -0.0000000 1.8418658 6 Be 1.9581868 0.0220586 0.0000000 0.1343606 1.6956141 0.0000000 0.0000000 -0.0000000 1.8418658 7 F -0.8154755 -0.0942715 0.0262020 -0.0607085 -1.0236716 -0.3978976 0.0471036 -0.3804790 -1.1680564 8 F -1.0387308 -0.0681881 0.3314885 -0.0346251 -0.8004162 0.2216404 0.3059526 0.2310324 -1.1680564 9 F -0.9045142 0.1121150 -0.3576904 0.1456781 -0.9346328 0.1762572 -0.3530563 0.1494465 -1.1680564 10 F -0.8154755 0.0942715 0.0262020 0.0607085 -1.0236716 0.3978976 0.0471036 0.3804790 -1.1680564 11 F -0.8109072 0.1949023 0.0000000 0.1515293 -1.4535279 0.0000000 0.0000000 -0.0000000 -0.6273570 12 F -1.1428634 -0.3431843 0.0000000 -0.3865573 -1.1215716 0.0000000 0.0000000 -0.0000000 -0.6273570 13 F -1.4428819 0.2133415 0.0000000 0.1699685 -0.8215531 0.0000000 0.0000000 -0.0000000 -0.6273570 14 F -0.8109072 -0.1949023 0.0000000 -0.1515293 -1.4535279 0.0000000 0.0000000 -0.0000000 -0.6273570 15 F -1.4428819 -0.2133415 0.0000000 -0.1699685 -0.8215531 0.0000000 0.0000000 -0.0000000 -0.6273570 16 F -1.1428634 0.3431843 0.0000000 0.3865573 -1.1215716 0.0000000 0.0000000 -0.0000000 -0.6273570 17 F -0.8154755 0.0942715 -0.0262020 0.0607085 -1.0236716 -0.3978976 -0.0471036 -0.3804790 -1.1680564 18 F -0.9045142 -0.1121150 -0.3576904 -0.1456781 -0.9346328 -0.1762572 -0.3530563 -0.1494465 -1.1680564 19 F -1.0387308 0.0681881 0.3314885 0.0346251 -0.8004162 -0.2216404 0.3059526 -0.2310324 -1.1680564 20 F -1.0387308 0.0681881 -0.3314885 0.0346251 -0.8004162 0.2216404 -0.3059526 0.2310324 -1.1680564 21 F -0.9045142 -0.1121150 0.3576904 -0.1456781 -0.9346328 0.1762572 0.3530563 0.1494465 -1.1680564 22 F -0.8154755 -0.0942715 -0.0262020 -0.0607085 -1.0236716 0.3978976 -0.0471036 0.3804790 -1.1680564 23 F -1.0387308 -0.0681881 -0.3314885 -0.0346251 -0.8004162 -0.2216404 -0.3059526 -0.2310324 -1.1680564 24 F -0.9045142 0.1121150 0.3576904 0.1456781 -0.9346328 -0.1762572 0.3530563 -0.1494465 -1.1680564 25 Zn 2.1317794 0.0000000 0.0000000 0.0000000 2.1317794 0.0000000 0.0000000 -0.0000000 2.2829123 26 Zn 2.1317794 0.0000000 0.0000000 0.0000000 2.1317794 0.0000000 0.0000000 -0.0000000 2.2829123 27 Rb 1.3016129 0.0000000 0.0000000 0.0000000 1.3016129 0.0000000 0.0000000 -0.0000000 1.0818996 28 Rb 1.3016129 0.0000000 0.0000000 0.0000000 1.3016129 0.0000000 0.0000000 -0.0000000 1.0818996 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000057 (xyx) 0.00000057 (xyx) 0.00000057 (xxy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 299, Lambda: 0.08 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 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 1.578 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 -0.000 0.000) 0.000 1.679 ( 0.000 -0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 -0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 -0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 -0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 -0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 -0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 -0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 6.558 ( 0.000 -0.000 0.000) 0.000 6.558 ( 0.000 -0.000 0.000) 0.000 7.501 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 -0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.549 ( 0.000 -0.000 0.000) 0.000 7.690 ( 0.000 -0.000 0.000) 0.000 7.690 ( 0.000 -0.000 0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 -0.000 0.000) 0.000 8.093 ( 0.000 -0.000 0.000) 0.000 8.120 ( 0.000 -0.000 0.000) 0.000 8.308 ( 0.000 -0.000 0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 10.061 ( 0.000 -0.000 0.000) 0.000 10.061 ( 0.000 0.000 0.000) 0.000 10.742 ( 0.000 0.000 0.000) 0.000 10.742 ( 0.000 0.000 0.000) 0.000 10.894 ( 0.000 -0.000 0.000) 0.000 10.894 ( 0.000 0.000 0.000) 0.000 11.785 ( 0.000 -0.000 0.000) 0.000 11.796 ( 0.000 0.000 0.000) 0.000 12.020 ( 0.000 0.000 0.000) 0.000 12.023 ( 0.000 0.000 0.000) 0.000 12.023 ( 0.000 0.000 0.000) 0.000 12.168 ( 0.000 0.000 0.000) 0.000 12.579 ( 0.000 -0.000 0.000) 0.000 13.286 ( 0.000 -0.000 0.000) 0.000 14.849 ( 0.000 0.000 0.000) 0.000 15.173 ( 0.000 -0.000 0.000) 0.000 17.227 ( 0.000 0.000 0.000) 0.000 17.227 ( 0.000 0.000 0.000) 0.000 17.605 ( 0.000 -0.000 0.000) 0.000 17.605 ( 0.000 0.000 0.000) 0.000 20.237 ( 0.000 0.000 0.000) 0.000 20.249 ( 0.000 -0.000 0.000) 0.000 21.743 ( 0.000 0.000 0.000) 0.000 21.743 ( 0.000 -0.000 0.000) 0.000 22.053 ( 0.000 -0.000 0.000) 0.000 22.053 ( 0.000 0.000 0.000) 0.000 24.222 ( 0.000 0.000 0.000) 0.000 24.222 ( 0.000 -0.000 0.000) 0.000 24.455 ( 0.000 -0.000 0.000) 0.000 24.455 ( 0.000 0.000 0.000) 0.000 24.488 ( 0.000 -0.000 0.000) 0.000 24.488 ( 0.000 0.000 0.000) 0.000 25.122 ( 0.000 0.000 0.000) 0.000 25.122 ( 0.000 -0.000 0.000) 0.000 25.177 ( 0.000 -0.000 0.000) 0.000 25.831 ( 0.000 0.000 0.000) 0.000 26.350 ( 0.000 -0.000 0.000) 0.000 29.014 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 21.507 12.417 0.000) 24.834 0.525 ( 23.038 13.301 0.000) 26.602 0.969 ( 42.930 24.786 0.000) 49.571 1.486 ( -10.113 -5.839 0.000) 11.677 1.617 ( 3.263 1.884 0.000) 3.767 1.677 ( -0.470 -0.271 0.000) 0.542 1.699 ( -0.425 -0.245 0.000) 0.491 2.017 ( -9.570 -5.525 0.000) 11.051 2.095 ( -4.018 -2.320 0.000) 4.639 2.555 ( 3.458 1.997 0.000) 3.993 2.929 ( -0.850 -0.491 0.000) 0.982 3.028 ( -0.631 -0.364 0.000) 0.729 3.040 ( -3.736 -2.157 0.000) 4.314 3.085 ( 6.219 3.591 0.000) 7.181 3.282 ( 1.727 0.997 0.000) 1.994 3.388 ( -1.219 -0.704 0.000) 1.407 3.475 ( 3.721 2.148 0.000) 4.296 3.932 ( -6.651 -3.840 0.000) 7.680 3.960 ( -4.731 -2.731 0.000) 5.463 3.980 ( -1.940 -1.120 0.000) 2.240 4.194 ( -0.468 -0.270 0.000) 0.541 4.222 ( 1.834 1.059 0.000) 2.117 4.775 ( -3.314 -1.913 0.000) 3.827 4.933 ( 4.035 2.330 0.000) 4.659 5.028 ( 6.660 3.845 0.000) 7.690 5.137 ( 0.129 0.075 0.000) 0.149 5.157 ( -8.162 -4.712 0.000) 9.425 5.447 ( -0.780 -0.450 0.000) 0.901 5.497 ( 4.268 2.464 0.000) 4.929 5.712 ( -7.944 -4.586 0.000) 9.172 5.868 ( 0.001 0.000 0.000) 0.001 5.889 ( 0.063 0.036 0.000) 0.073 6.550 ( -0.665 -0.384 0.000) 0.767 6.609 ( -12.683 -7.323 0.000) 14.646 7.197 ( -17.553 -10.134 0.000) 20.268 7.486 ( -4.999 -2.886 0.000) 5.773 7.499 ( -1.230 -0.710 0.000) 1.421 7.540 ( -0.595 -0.344 0.000) 0.688 7.846 ( -1.022 -0.590 0.000) 1.180 7.907 ( 9.871 5.699 0.000) 11.398 7.909 ( 13.705 7.912 0.000) 15.825 8.073 ( -1.415 -0.817 0.000) 1.634 8.110 ( 0.898 0.518 0.000) 1.037 8.153 ( 2.391 1.380 0.000) 2.761 8.373 ( 5.620 3.245 0.000) 6.490 8.750 ( 0.450 0.260 0.000) 0.519 10.151 ( 7.860 4.538 0.000) 9.076 10.357 ( 0.050 0.029 0.000) 0.058 10.766 ( 1.997 1.153 0.000) 2.306 10.800 ( 5.008 2.891 0.000) 5.783 10.928 ( 2.869 1.656 0.000) 3.313 10.937 ( 3.779 2.182 0.000) 4.363 11.790 ( 0.368 0.212 0.000) 0.424 11.798 ( 0.197 0.114 0.000) 0.227 12.008 ( -1.074 -0.620 0.000) 1.240 12.021 ( -0.202 -0.117 0.000) 0.233 12.055 ( 2.847 1.644 0.000) 3.288 12.136 ( -2.784 -1.607 0.000) 3.215 12.559 ( -1.821 -1.051 0.000) 2.102 13.252 ( -3.047 -1.759 0.000) 3.518 14.748 ( -8.402 -4.851 0.000) 9.701 15.108 ( -5.732 -3.309 0.000) 6.618 17.244 ( 1.481 0.855 0.000) 1.710 17.325 ( -0.732 -0.423 0.000) 0.845 17.595 ( -0.909 -0.525 0.000) 1.050 17.813 ( 2.200 1.270 0.000) 2.540 20.230 ( -0.570 -0.329 0.000) 0.658 20.244 ( -0.455 -0.263 0.000) 0.526 21.787 ( 1.110 0.641 0.000) 1.282 21.883 ( 10.898 6.292 0.000) 12.584 22.077 ( 2.993 1.728 0.000) 3.456 23.800 ( -1.791 -1.034 0.000) 2.069 24.235 ( 0.879 0.508 0.000) 1.015 24.433 ( -4.475 -2.584 0.000) 5.167 24.465 ( 0.877 0.506 0.000) 1.012 24.466 ( 0.915 0.529 0.000) 1.057 24.496 ( 3.855 2.226 0.000) 4.451 25.109 ( -1.221 -0.705 0.000) 1.409 25.180 ( 0.347 0.200 0.000) 0.401 25.183 ( 5.445 3.144 0.000) 6.288 25.861 ( 2.552 1.473 0.000) 2.947 26.114 ( -2.218 -1.281 0.000) 2.561 26.352 ( 0.329 0.190 0.000) 0.379 28.852 ( -14.161 -8.176 0.000) 16.351 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 16.328 9.427 0.000) 18.854 1.003 ( 19.805 11.434 0.000) 22.869 1.223 ( -12.975 -7.491 0.000) 14.982 1.610 ( -6.921 -3.996 0.000) 7.992 1.652 ( -3.814 -2.202 0.000) 4.404 1.703 ( 4.095 2.365 0.000) 4.729 1.838 ( -3.905 -2.254 0.000) 4.509 1.867 ( 36.891 21.299 0.000) 42.598 1.989 ( -4.877 -2.816 0.000) 5.631 2.665 ( 6.289 3.631 0.000) 7.261 2.867 ( -5.250 -3.031 0.000) 6.062 2.886 ( -8.542 -4.932 0.000) 9.864 2.902 ( -10.716 -6.187 0.000) 12.374 3.249 ( 8.044 4.644 0.000) 9.289 3.335 ( 2.877 1.661 0.000) 3.322 3.418 ( 3.928 2.268 0.000) 4.536 3.610 ( 7.133 4.118 0.000) 8.237 3.800 ( -3.917 -2.262 0.000) 4.523 3.853 ( -4.217 -2.434 0.000) 4.869 3.965 ( 1.563 0.902 0.000) 1.805 4.180 ( -0.961 -0.555 0.000) 1.110 4.275 ( 2.721 1.571 0.000) 3.142 4.718 ( -2.140 -1.236 0.000) 2.471 4.961 ( -9.868 -5.697 0.000) 11.395 5.014 ( 2.603 1.503 0.000) 3.006 5.119 ( -2.014 -1.163 0.000) 2.326 5.146 ( 3.864 2.231 0.000) 4.462 5.413 ( -2.470 -1.426 0.000) 2.852 5.540 ( -6.766 -3.907 0.000) 7.813 5.547 ( 0.256 0.148 0.000) 0.295 5.860 ( -2.603 -1.503 0.000) 3.006 5.863 ( -0.570 -0.329 0.000) 0.659 6.318 ( -12.238 -7.066 0.000) 14.131 6.533 ( -0.876 -0.506 0.000) 1.011 6.817 ( -16.001 -9.238 0.000) 18.476 7.376 ( -3.871 -2.235 0.000) 4.470 7.495 ( 0.465 0.269 0.000) 0.538 7.535 ( 0.317 0.183 0.000) 0.365 7.824 ( -1.031 -0.595 0.000) 1.190 8.035 ( -1.921 -1.109 0.000) 2.218 8.059 ( 4.168 2.406 0.000) 4.813 8.108 ( -1.239 -0.715 0.000) 1.431 8.174 ( 8.627 4.981 0.000) 9.962 8.211 ( 2.625 1.516 0.000) 3.032 8.529 ( 7.602 4.389 0.000) 8.778 8.795 ( 4.371 2.524 0.000) 5.047 10.364 ( 0.648 0.374 0.000) 0.748 10.384 ( 12.407 7.163 0.000) 14.326 10.820 ( 2.615 1.510 0.000) 3.019 10.946 ( 7.692 4.441 0.000) 8.882 11.006 ( 3.832 2.212 0.000) 4.425 11.051 ( 6.191 3.575 0.000) 7.149 11.793 ( -0.258 -0.149 0.000) 0.298 11.801 ( -0.103 -0.059 0.000) 0.119 11.974 ( -1.920 -1.108 0.000) 2.217 12.016 ( -0.258 -0.149 0.000) 0.298 12.052 ( -4.509 -2.604 0.000) 5.207 12.146 ( 5.202 3.003 0.000) 6.006 12.502 ( -3.173 -1.832 0.000) 3.663 13.157 ( -5.332 -3.079 0.000) 6.157 14.523 ( -10.824 -6.249 0.000) 12.498 14.936 ( -9.240 -5.335 0.000) 10.669 17.284 ( 1.922 1.110 0.000) 2.219 17.316 ( 0.057 0.033 0.000) 0.065 17.571 ( -1.112 -0.642 0.000) 1.284 17.866 ( 2.276 1.314 0.000) 2.628 20.215 ( -0.684 -0.395 0.000) 0.790 20.230 ( -0.719 -0.415 0.000) 0.831 21.821 ( 1.824 1.053 0.000) 2.106 22.041 ( 2.971 1.715 0.000) 3.431 22.302 ( 16.089 9.289 0.000) 18.578 23.746 ( -2.926 -1.689 0.000) 3.378 24.213 ( -4.767 -2.752 0.000) 5.504 24.353 ( -0.536 -0.310 0.000) 0.619 24.491 ( 1.335 0.770 0.000) 1.541 24.494 ( 1.619 0.935 0.000) 1.870 24.621 ( 7.327 4.230 0.000) 8.460 25.069 ( -2.257 -1.303 0.000) 2.606 25.192 ( 0.703 0.406 0.000) 0.811 25.354 ( 9.771 5.641 0.000) 11.283 25.929 ( 3.300 1.905 0.000) 3.811 26.032 ( -5.174 -2.987 0.000) 5.974 26.367 ( 0.961 0.555 0.000) 1.109 28.432 ( -22.443 -12.958 0.000) 25.915 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -11.595 -6.694 0.000) 13.388 1.200 ( 7.336 4.236 0.000) 8.471 1.378 ( 13.442 7.761 0.000) 15.522 1.443 ( -5.815 -3.357 0.000) 6.714 1.550 ( -4.189 -2.419 0.000) 4.837 1.787 ( 3.549 2.049 0.000) 4.098 1.829 ( 1.678 0.969 0.000) 1.938 1.904 ( -2.570 -1.484 0.000) 2.968 2.371 ( 1.577 0.910 0.000) 1.821 2.599 ( -15.346 -8.860 0.000) 17.720 2.708 ( -8.274 -4.777 0.000) 9.553 2.814 ( 6.497 3.751 0.000) 7.502 2.923 ( 19.225 11.099 0.000) 22.199 3.382 ( 0.810 0.468 0.000) 0.935 3.428 ( 8.066 4.657 0.000) 9.313 3.543 ( 7.399 4.272 0.000) 8.543 3.684 ( -0.424 -0.245 0.000) 0.490 3.787 ( -1.833 -1.058 0.000) 2.117 3.831 ( 5.725 3.305 0.000) 6.610 4.079 ( 8.666 5.003 0.000) 10.006 4.146 ( -2.194 -1.266 0.000) 2.533 4.331 ( 2.077 1.199 0.000) 2.398 4.676 ( -1.672 -0.966 0.000) 1.931 4.695 ( -14.707 -8.491 0.000) 16.983 5.038 ( -0.310 -0.179 0.000) 0.358 5.056 ( -3.440 -1.986 0.000) 3.973 5.202 ( 1.455 0.840 0.000) 1.680 5.339 ( -3.882 -2.241 0.000) 4.482 5.415 ( -5.134 -2.964 0.000) 5.928 5.528 ( -1.318 -0.761 0.000) 1.522 5.782 ( -4.003 -2.311 0.000) 4.622 5.837 ( -1.830 -1.057 0.000) 2.113 6.103 ( -6.855 -3.958 0.000) 7.916 6.480 ( -6.762 -3.904 0.000) 7.808 6.556 ( -4.127 -2.383 0.000) 4.766 7.342 ( 0.759 0.438 0.000) 0.876 7.510 ( 0.783 0.452 0.000) 0.904 7.553 ( 1.113 0.643 0.000) 1.285 7.796 ( -1.630 -0.941 0.000) 1.883 7.993 ( -1.714 -0.990 0.000) 1.979 8.062 ( -2.581 -1.490 0.000) 2.980 8.115 ( 1.309 0.756 0.000) 1.511 8.261 ( 1.767 1.020 0.000) 2.040 8.273 ( 1.229 0.710 0.000) 1.420 8.679 ( 5.493 3.171 0.000) 6.343 8.936 ( 7.201 4.157 0.000) 8.315 10.387 ( 1.326 0.766 0.000) 1.531 10.662 ( 11.904 6.873 0.000) 13.745 10.872 ( 1.912 1.104 0.000) 2.208 11.081 ( 2.671 1.542 0.000) 3.085 11.115 ( 6.969 4.024 0.000) 8.047 11.190 ( 5.844 3.374 0.000) 6.748 11.776 ( -1.282 -0.740 0.000) 1.480 11.790 ( -0.905 -0.523 0.000) 1.045 11.926 ( -2.230 -1.287 0.000) 2.574 11.954 ( -3.864 -2.231 0.000) 4.462 12.011 ( -0.092 -0.053 0.000) 0.106 12.275 ( 6.077 3.508 0.000) 7.017 12.427 ( -3.399 -1.963 0.000) 3.925 13.028 ( -6.051 -3.493 0.000) 6.987 14.310 ( -7.845 -4.529 0.000) 9.058 14.729 ( -8.651 -4.995 0.000) 9.989 17.319 ( 1.032 0.596 0.000) 1.191 17.327 ( 0.808 0.467 0.000) 0.933 17.553 ( -0.372 -0.215 0.000) 0.429 17.906 ( 1.287 0.743 0.000) 1.487 20.202 ( -0.510 -0.294 0.000) 0.589 20.214 ( -0.653 -0.377 0.000) 0.754 21.862 ( 1.731 1.000 0.000) 1.999 22.094 ( 2.140 1.236 0.000) 2.471 22.642 ( 13.108 7.568 0.000) 15.136 23.681 ( -2.726 -1.574 0.000) 3.148 24.065 ( -6.883 -3.974 0.000) 7.947 24.385 ( 2.138 1.234 0.000) 2.468 24.520 ( 1.172 0.677 0.000) 1.354 24.533 ( 1.761 1.017 0.000) 2.033 24.806 ( 8.884 5.129 0.000) 10.258 25.016 ( -2.364 -1.365 0.000) 2.730 25.208 ( 0.662 0.382 0.000) 0.764 25.595 ( 11.305 6.527 0.000) 13.054 25.893 ( -7.042 -4.066 0.000) 8.132 25.995 ( 2.461 1.421 0.000) 2.841 26.390 ( 0.962 0.556 0.000) 1.111 27.925 ( -21.825 -12.601 0.000) 25.201 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -5.047 -2.914 0.000) 5.828 1.252 ( -0.719 -0.415 0.000) 0.831 1.382 ( -0.421 -0.243 0.000) 0.486 1.516 ( 0.397 0.229 0.000) 0.459 1.568 ( 3.711 2.143 0.000) 4.286 1.866 ( 3.013 1.739 0.000) 3.479 1.871 ( -0.662 -0.382 0.000) 0.764 1.888 ( 3.094 1.787 0.000) 3.573 2.279 ( -3.852 -2.224 0.000) 4.448 2.294 ( -9.909 -5.721 0.000) 11.442 2.553 ( -4.472 -2.582 0.000) 5.164 2.920 ( 2.588 1.494 0.000) 2.989 3.334 ( 9.855 5.690 0.000) 11.380 3.378 ( -0.563 -0.325 0.000) 0.650 3.596 ( 6.129 3.538 0.000) 7.077 3.673 ( -0.253 -0.146 0.000) 0.293 3.754 ( -1.645 -0.950 0.000) 1.900 3.807 ( 17.920 10.346 0.000) 20.693 3.935 ( 2.729 1.575 0.000) 3.151 4.090 ( -2.177 -1.257 0.000) 2.513 4.290 ( 7.748 4.473 0.000) 8.947 4.307 ( -19.677 -11.361 0.000) 22.721 4.360 ( 0.595 0.344 0.000) 0.687 4.648 ( -0.714 -0.412 0.000) 0.825 4.968 ( -3.861 -2.229 0.000) 4.458 5.017 ( -0.987 -0.570 0.000) 1.140 5.221 ( 0.380 0.220 0.000) 0.439 5.270 ( -1.767 -1.020 0.000) 2.040 5.318 ( -2.734 -1.579 0.000) 3.157 5.510 ( -0.232 -0.134 0.000) 0.268 5.714 ( -1.660 -0.958 0.000) 1.917 5.792 ( -1.583 -0.914 0.000) 1.827 6.011 ( -1.818 -1.050 0.000) 2.099 6.346 ( -3.268 -1.887 0.000) 3.774 6.532 ( -0.172 -0.100 0.000) 0.199 7.383 ( 1.865 1.077 0.000) 2.153 7.524 ( 0.359 0.207 0.000) 0.414 7.574 ( 0.610 0.352 0.000) 0.704 7.756 ( -1.489 -0.860 0.000) 1.720 7.965 ( -0.711 -0.410 0.000) 0.821 8.015 ( -1.246 -0.720 0.000) 1.439 8.130 ( 0.262 0.151 0.000) 0.302 8.275 ( -0.292 -0.169 0.000) 0.338 8.287 ( 0.597 0.345 0.000) 0.689 8.762 ( 1.936 1.118 0.000) 2.235 9.060 ( 3.149 1.818 0.000) 3.637 10.413 ( 0.802 0.463 0.000) 0.926 10.867 ( 5.556 3.208 0.000) 6.416 10.901 ( 0.668 0.385 0.000) 0.771 11.116 ( 0.528 0.305 0.000) 0.610 11.229 ( 2.869 1.657 0.000) 3.313 11.285 ( 2.301 1.328 0.000) 2.657 11.747 ( -0.949 -0.548 0.000) 1.096 11.769 ( -0.636 -0.367 0.000) 0.734 11.886 ( -1.094 -0.632 0.000) 1.264 11.896 ( -1.361 -0.786 0.000) 1.572 12.011 ( 0.054 0.031 0.000) 0.062 12.367 ( -1.611 -0.930 0.000) 1.860 12.389 ( 3.375 1.948 0.000) 3.897 12.914 ( -3.336 -1.926 0.000) 3.852 14.192 ( -2.724 -1.573 0.000) 3.146 14.587 ( -3.582 -2.068 0.000) 4.136 17.331 ( 0.175 0.101 0.000) 0.202 17.343 ( 0.471 0.272 0.000) 0.544 17.552 ( 0.074 0.043 0.000) 0.085 17.923 ( 0.362 0.209 0.000) 0.418 20.194 ( -0.187 -0.108 0.000) 0.216 20.204 ( -0.263 -0.152 0.000) 0.303 21.891 ( 0.718 0.415 0.000) 0.829 22.132 ( 1.001 0.578 0.000) 1.156 22.844 ( 4.765 2.751 0.000) 5.503 23.636 ( -1.114 -0.643 0.000) 1.286 23.950 ( -2.930 -1.692 0.000) 3.384 24.422 ( 0.967 0.559 0.000) 1.117 24.539 ( 0.464 0.268 0.000) 0.536 24.564 ( 0.840 0.485 0.000) 0.970 24.975 ( 4.999 2.886 0.000) 5.772 24.975 ( -1.083 -0.625 0.000) 1.250 25.219 ( 0.266 0.154 0.000) 0.308 25.754 ( -4.257 -2.458 0.000) 4.916 25.805 ( 6.056 3.497 0.000) 6.993 26.033 ( 0.881 0.509 0.000) 1.017 26.405 ( 0.378 0.218 0.000) 0.437 27.549 ( -10.062 -5.809 0.000) 11.618 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 10.432 18.069 0.000) 20.864 0.903 ( 12.852 22.260 0.000) 25.704 1.300 ( -7.230 -12.523 0.000) 14.461 1.594 ( -5.348 -9.262 0.000) 10.695 1.600 ( 15.816 27.394 0.000) 31.632 1.705 ( 8.758 15.169 0.000) 17.515 1.719 ( 1.053 1.823 0.000) 2.105 1.867 ( -3.835 -6.642 0.000) 7.669 2.030 ( -2.715 -4.702 0.000) 5.429 2.631 ( 3.319 5.749 0.000) 6.639 2.913 ( -3.207 -5.555 0.000) 6.414 2.918 ( -3.799 -6.580 0.000) 7.598 2.979 ( -3.169 -5.489 0.000) 6.338 3.176 ( 2.538 4.396 0.000) 5.076 3.309 ( 1.280 2.218 0.000) 2.561 3.403 ( 1.725 2.988 0.000) 3.450 3.566 ( 3.838 6.648 0.000) 7.677 3.779 ( -4.919 -8.520 0.000) 9.838 3.925 ( -0.975 -1.688 0.000) 1.950 3.966 ( 0.139 0.240 0.000) 0.277 4.185 ( -0.325 -0.564 0.000) 0.651 4.258 ( 1.427 2.471 0.000) 2.853 4.733 ( -1.248 -2.162 0.000) 2.497 4.994 ( -5.668 -9.817 0.000) 11.336 5.002 ( 2.241 3.882 0.000) 4.483 5.118 ( 2.531 4.384 0.000) 5.062 5.147 ( -0.678 -1.174 0.000) 1.355 5.427 ( -1.004 -1.739 0.000) 2.008 5.541 ( 0.413 0.716 0.000) 0.827 5.586 ( -3.936 -6.818 0.000) 7.872 5.850 ( -0.691 -1.196 0.000) 1.381 5.887 ( -0.620 -1.074 0.000) 1.241 6.407 ( -7.166 -12.412 0.000) 14.332 6.522 ( -1.194 -2.068 0.000) 2.388 6.908 ( -9.767 -16.917 0.000) 19.534 7.402 ( -2.939 -5.090 0.000) 5.877 7.522 ( 1.093 1.894 0.000) 2.187 7.533 ( 0.096 0.166 0.000) 0.192 7.830 ( -0.590 -1.022 0.000) 1.180 7.957 ( 1.556 2.694 0.000) 3.111 8.046 ( -1.096 -1.899 0.000) 2.193 8.115 ( -0.217 -0.375 0.000) 0.433 8.187 ( 8.361 14.481 0.000) 16.721 8.196 ( 1.545 2.676 0.000) 3.090 8.492 ( 4.670 8.088 0.000) 9.339 8.747 ( 0.182 0.315 0.000) 0.364 10.285 ( 4.129 7.151 0.000) 8.257 10.402 ( 3.508 6.075 0.000) 7.015 10.783 ( 0.431 0.747 0.000) 0.863 10.925 ( 5.365 9.293 0.000) 10.731 10.932 ( 1.166 2.019 0.000) 2.332 11.057 ( 3.948 6.838 0.000) 7.896 11.794 ( -0.033 -0.058 0.000) 0.066 11.800 ( 0.014 0.024 0.000) 0.028 11.985 ( -0.987 -1.710 0.000) 1.975 12.019 ( -0.038 -0.066 0.000) 0.077 12.077 ( -2.524 -4.372 0.000) 5.048 12.113 ( 2.459 4.259 0.000) 4.918 12.520 ( -1.674 -2.899 0.000) 3.348 13.188 ( -2.778 -4.812 0.000) 5.557 14.585 ( -6.447 -11.166 0.000) 12.894 14.992 ( -4.753 -8.233 0.000) 9.506 17.260 ( 0.233 0.404 0.000) 0.466 17.325 ( 0.565 0.979 0.000) 1.130 17.592 ( -0.116 -0.201 0.000) 0.232 17.842 ( 1.079 1.870 0.000) 2.159 20.219 ( -0.431 -0.746 0.000) 0.861 20.235 ( -0.353 -0.612 0.000) 0.707 21.813 ( 1.125 1.948 0.000) 2.249 22.021 ( 2.603 4.509 0.000) 5.207 22.208 ( 8.052 13.946 0.000) 16.104 23.760 ( -1.737 -3.008 0.000) 3.473 24.240 ( -1.047 -1.814 0.000) 2.094 24.350 ( -1.988 -3.443 0.000) 3.976 24.469 ( 0.160 0.278 0.000) 0.321 24.498 ( 1.394 2.414 0.000) 2.787 24.590 ( 4.105 7.110 0.000) 8.210 25.086 ( -1.053 -1.824 0.000) 2.106 25.192 ( 0.685 1.187 0.000) 1.371 25.292 ( 4.649 8.053 0.000) 9.299 25.908 ( 1.752 3.035 0.000) 3.505 26.074 ( -1.855 -3.212 0.000) 3.709 26.348 ( -0.177 -0.307 0.000) 0.354 28.561 ( -12.145 -21.035 0.000) 24.289 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -9.065 -9.810 0.000) 13.357 1.129 ( 7.988 9.191 0.000) 12.177 1.295 ( 10.748 16.361 0.000) 19.576 1.387 ( -3.727 -12.041 0.000) 12.605 1.721 ( -5.571 3.757 0.000) 6.719 1.740 ( 3.320 1.615 0.000) 3.692 1.816 ( 0.466 0.485 0.000) 0.673 1.933 ( -3.047 -2.891 0.000) 4.200 2.301 ( 15.824 18.902 0.000) 24.652 2.684 ( -3.938 -10.500 0.000) 11.214 2.711 ( -3.316 -3.695 0.000) 4.965 2.846 ( -5.310 5.526 0.000) 7.664 2.914 ( 0.659 6.756 0.000) 6.788 3.238 ( 7.953 -8.216 0.000) 11.435 3.355 ( 1.682 0.780 0.000) 1.854 3.495 ( 4.446 5.054 0.000) 6.731 3.616 ( 1.454 -4.170 0.000) 4.416 3.768 ( 4.193 5.603 0.000) 6.999 3.899 ( -2.457 2.728 0.000) 3.672 4.022 ( 4.256 5.323 0.000) 6.816 4.169 ( -1.276 -0.513 0.000) 1.375 4.306 ( 1.777 1.203 0.000) 2.146 4.694 ( -1.504 -1.213 0.000) 1.933 4.774 ( -8.317 -12.884 0.000) 15.336 5.053 ( 0.082 1.927 0.000) 1.929 5.095 ( -3.209 -2.292 0.000) 3.944 5.178 ( 1.785 0.896 0.000) 1.997 5.383 ( -2.368 -1.167 0.000) 2.640 5.448 ( -3.796 -5.107 0.000) 6.363 5.556 ( -1.165 0.767 0.000) 1.395 5.818 ( -1.446 -2.758 0.000) 3.114 5.844 ( -2.465 -1.898 0.000) 3.111 6.164 ( -8.343 -9.434 0.000) 12.594 6.488 ( 0.594 -3.820 0.000) 3.866 6.623 ( -8.897 -8.333 0.000) 12.190 7.321 ( -1.188 -3.633 0.000) 3.822 7.550 ( -1.176 4.000 0.000) 4.169 7.560 ( 1.337 3.137 0.000) 3.410 7.807 ( -0.979 -1.193 0.000) 1.543 7.997 ( 4.178 -4.338 0.000) 6.022 8.006 ( -1.356 -1.686 0.000) 2.164 8.089 ( -1.942 -1.273 0.000) 2.323 8.242 ( 1.516 1.251 0.000) 1.966 8.381 ( -1.241 10.987 0.000) 11.057 8.644 ( 4.645 6.780 0.000) 8.219 8.814 ( 8.031 0.624 0.000) 8.055 10.362 ( 2.030 0.904 0.000) 2.222 10.612 ( 7.464 14.041 0.000) 15.901 10.796 ( 2.322 -2.831 0.000) 3.662 11.003 ( 5.279 0.590 0.000) 5.312 11.125 ( 5.292 12.601 0.000) 13.668 11.181 ( 2.899 6.702 0.000) 7.302 11.781 ( -0.769 -1.286 0.000) 1.498 11.795 ( -0.474 -0.615 0.000) 0.777 11.945 ( -1.678 -1.867 0.000) 2.510 11.981 ( -3.336 -4.515 0.000) 5.613 12.018 ( -0.309 0.350 0.000) 0.467 12.210 ( 4.526 3.194 0.000) 5.540 12.454 ( -2.562 -2.922 0.000) 3.886 13.076 ( -4.555 -5.119 0.000) 6.853 14.360 ( -7.287 -10.369 0.000) 12.673 14.820 ( -6.925 -5.836 0.000) 9.056 17.263 ( 1.214 -1.725 0.000) 2.110 17.357 ( 0.593 2.605 0.000) 2.672 17.581 ( -1.509 1.166 0.000) 1.907 17.882 ( 1.943 0.704 0.000) 2.067 20.204 ( -0.474 -0.795 0.000) 0.925 20.222 ( -0.534 -0.358 0.000) 0.643 21.857 ( 1.335 2.593 0.000) 2.916 22.082 ( 1.719 2.537 0.000) 3.064 22.520 ( 11.601 12.109 0.000) 16.769 23.695 ( -2.086 -3.402 0.000) 3.991 24.118 ( -5.879 -7.126 0.000) 9.238 24.364 ( 2.165 2.021 0.000) 2.962 24.475 ( 0.996 -1.112 0.000) 1.493 24.553 ( 1.399 3.736 0.000) 3.989 24.760 ( 6.263 9.832 0.000) 11.657 25.040 ( -2.129 -1.946 0.000) 2.885 25.222 ( 0.354 2.991 0.000) 3.012 25.482 ( 8.934 7.290 0.000) 11.531 25.948 ( -1.564 -1.727 0.000) 2.330 25.996 ( -2.224 0.301 0.000) 2.244 26.350 ( 1.690 -2.039 0.000) 2.648 28.101 ( -17.558 -20.405 0.000) 26.919 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -7.365 -6.336 0.000) 9.716 1.255 ( 1.086 1.395 0.000) 1.768 1.347 ( 5.117 0.718 0.000) 5.167 1.537 ( 4.732 6.492 0.000) 8.033 1.627 ( -9.167 4.151 0.000) 10.063 1.798 ( 3.415 -1.292 0.000) 3.651 1.807 ( 0.293 -3.815 0.000) 3.826 1.936 ( 1.084 5.898 0.000) 5.997 2.332 ( -4.886 -4.948 0.000) 6.954 2.446 ( -14.703 -6.762 0.000) 16.183 2.638 ( -4.598 3.077 0.000) 5.533 2.913 ( 1.223 4.145 0.000) 4.322 3.237 ( 15.260 17.181 0.000) 22.979 3.321 ( 13.724 -12.258 0.000) 18.401 3.368 ( 1.050 -0.849 0.000) 1.350 3.642 ( 4.019 -0.471 0.000) 4.046 3.649 ( 9.269 5.450 0.000) 10.753 3.838 ( -2.113 3.377 0.000) 3.983 3.927 ( 1.660 4.267 0.000) 4.578 4.128 ( -2.995 -0.584 0.000) 3.051 4.196 ( 6.561 6.097 0.000) 8.956 4.326 ( 1.389 -2.504 0.000) 2.864 4.472 ( -11.309 -12.370 0.000) 16.761 4.661 ( -1.229 -0.576 0.000) 1.357 5.011 ( -3.835 -2.934 0.000) 4.828 5.044 ( -1.836 0.580 0.000) 1.925 5.210 ( 1.365 1.188 0.000) 1.810 5.333 ( -3.726 1.435 0.000) 3.993 5.336 ( -4.072 -5.322 0.000) 6.701 5.528 ( -2.526 0.267 0.000) 2.540 5.746 ( -1.251 -4.331 0.000) 4.508 5.787 ( -2.520 -1.304 0.000) 2.837 6.003 ( -1.967 -5.474 0.000) 5.816 6.454 ( -6.228 1.576 0.000) 6.424 6.475 ( 1.538 -5.380 0.000) 5.596 7.297 ( 2.747 -4.681 0.000) 5.428 7.561 ( -1.600 3.303 0.000) 3.671 7.628 ( 0.678 6.570 0.000) 6.605 7.774 ( -1.733 -0.904 0.000) 1.955 7.974 ( -0.958 -0.938 0.000) 1.341 8.017 ( 4.270 -5.999 0.000) 7.363 8.036 ( -2.528 -1.132 0.000) 2.770 8.267 ( 1.318 -0.737 0.000) 1.510 8.394 ( -5.254 6.806 0.000) 8.598 8.763 ( 2.157 5.279 0.000) 5.703 8.969 ( 8.005 0.077 0.000) 8.006 10.396 ( 1.423 0.288 0.000) 1.452 10.805 ( 3.694 -5.803 0.000) 6.879 10.848 ( 4.963 11.126 0.000) 12.183 11.095 ( 3.904 1.491 0.000) 4.179 11.272 ( 1.736 3.689 0.000) 4.077 11.311 ( 0.773 14.010 0.000) 14.031 11.747 ( -0.871 -2.554 0.000) 2.698 11.773 ( -0.880 -1.058 0.000) 1.376 11.898 ( -1.484 -2.740 0.000) 3.117 11.902 ( -1.681 -1.677 0.000) 2.375 12.016 ( -0.365 0.358 0.000) 0.511 12.295 ( 3.903 -2.739 0.000) 4.769 12.405 ( -0.642 0.697 0.000) 0.948 12.955 ( -4.305 -3.723 0.000) 5.692 14.173 ( -3.107 -9.369 0.000) 9.871 14.678 ( -6.195 0.046 0.000) 6.195 17.269 ( 1.993 -2.681 0.000) 3.340 17.381 ( -0.446 1.917 0.000) 1.968 17.574 ( -1.182 1.986 0.000) 2.311 17.913 ( 1.143 0.312 0.000) 1.184 20.190 ( -0.172 -0.770 0.000) 0.789 20.212 ( -0.482 0.054 0.000) 0.485 21.899 ( 0.432 2.718 0.000) 2.752 22.132 ( 1.052 2.642 0.000) 2.844 22.769 ( 7.725 4.967 0.000) 9.184 23.637 ( -1.034 -2.693 0.000) 2.884 23.967 ( -3.783 -5.965 0.000) 7.063 24.418 ( 1.348 2.270 0.000) 2.640 24.480 ( 1.669 -2.485 0.000) 2.993 24.608 ( 0.251 4.462 0.000) 4.469 24.964 ( 5.132 11.068 0.000) 12.199 24.987 ( -1.714 -1.805 0.000) 2.489 25.253 ( -1.147 4.488 0.000) 4.632 25.700 ( 9.557 3.788 0.000) 10.281 25.815 ( -6.613 -4.458 0.000) 7.976 26.023 ( 1.151 1.286 0.000) 1.726 26.360 ( 2.494 -3.273 0.000) 4.115 27.658 ( -13.628 -14.161 0.000) 19.653 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.335 -0.580 0.000) 0.670 1.279 ( -1.638 2.837 0.000) 3.275 1.425 ( -2.187 3.788 0.000) 4.374 1.542 ( -1.767 3.061 0.000) 3.535 1.598 ( -0.116 0.200 0.000) 0.231 1.787 ( 2.666 -4.617 0.000) 5.332 1.821 ( 2.703 -4.682 0.000) 5.406 2.008 ( -3.898 6.752 0.000) 7.797 2.243 ( -0.363 0.629 0.000) 0.726 2.265 ( 0.840 -1.456 0.000) 1.681 2.605 ( -5.679 9.837 0.000) 11.358 2.939 ( 0.913 -1.581 0.000) 1.826 3.343 ( 0.434 -0.752 0.000) 0.869 3.392 ( 7.632 -13.219 0.000) 15.264 3.480 ( -3.733 6.466 0.000) 7.466 3.696 ( 1.000 -1.731 0.000) 1.999 3.821 ( -2.320 4.018 0.000) 4.639 3.956 ( 4.020 -6.963 0.000) 8.040 3.967 ( -0.688 1.192 0.000) 1.377 4.022 ( 1.789 -3.098 0.000) 3.578 4.088 ( -0.614 1.064 0.000) 1.229 4.321 ( 2.431 -4.210 0.000) 4.862 4.424 ( -3.379 5.852 0.000) 6.757 4.648 ( -0.102 0.177 0.000) 0.205 4.939 ( 0.318 -0.550 0.000) 0.635 5.029 ( -1.029 1.782 0.000) 2.058 5.237 ( -0.853 1.478 0.000) 1.707 5.259 ( 2.459 -4.260 0.000) 4.918 5.300 ( -1.959 3.394 0.000) 3.919 5.504 ( 0.051 -0.088 0.000) 0.102 5.724 ( 1.697 -2.938 0.000) 3.393 5.751 ( -0.787 1.363 0.000) 1.574 5.966 ( 1.448 -2.508 0.000) 2.896 6.404 ( -3.482 6.031 0.000) 6.964 6.468 ( 3.013 -5.218 0.000) 6.025 7.302 ( 3.716 -6.437 0.000) 7.433 7.563 ( -1.457 2.523 0.000) 2.913 7.679 ( -3.714 6.432 0.000) 7.427 7.744 ( -0.419 0.726 0.000) 0.838 7.960 ( 0.068 -0.118 0.000) 0.136 8.005 ( 0.040 -0.069 0.000) 0.079 8.024 ( 3.538 -6.128 0.000) 7.076 8.274 ( 1.057 -1.830 0.000) 2.114 8.379 ( -3.694 6.399 0.000) 7.388 8.807 ( -1.838 3.184 0.000) 3.676 9.040 ( 1.881 -3.259 0.000) 3.763 10.411 ( 0.383 -0.663 0.000) 0.766 10.807 ( 4.033 -6.986 0.000) 8.067 10.949 ( -2.738 4.743 0.000) 5.477 11.138 ( -1.111 1.925 0.000) 2.223 11.304 ( -0.354 0.613 0.000) 0.708 11.390 ( -6.823 11.818 0.000) 13.646 11.723 ( 1.237 -2.143 0.000) 2.474 11.759 ( 0.247 -0.428 0.000) 0.494 11.870 ( 0.923 -1.599 0.000) 1.847 11.881 ( -0.035 0.061 0.000) 0.070 12.014 ( -0.082 0.143 0.000) 0.165 12.298 ( 3.014 -5.220 0.000) 6.028 12.424 ( -0.455 0.788 0.000) 0.910 12.894 ( 0.114 -0.198 0.000) 0.228 14.099 ( 3.832 -6.638 0.000) 7.665 14.626 ( -2.762 4.784 0.000) 5.524 17.273 ( 1.855 -3.213 0.000) 3.710 17.384 ( -0.792 1.371 0.000) 1.584 17.575 ( -1.214 2.103 0.000) 2.428 17.924 ( 0.029 -0.051 0.000) 0.059 20.185 ( 0.321 -0.555 0.000) 0.641 20.208 ( -0.208 0.361 0.000) 0.417 21.917 ( -1.197 2.072 0.000) 2.393 22.155 ( -1.025 1.775 0.000) 2.049 22.858 ( 0.693 -1.200 0.000) 1.386 23.615 ( 0.846 -1.465 0.000) 1.692 23.903 ( 1.609 -2.786 0.000) 3.217 24.441 ( -0.755 1.307 0.000) 1.509 24.482 ( 1.804 -3.125 0.000) 3.608 24.634 ( -2.189 3.791 0.000) 4.378 24.961 ( 0.471 -0.815 0.000) 0.941 25.078 ( -4.258 7.374 0.000) 8.515 25.266 ( -2.654 4.597 0.000) 5.308 25.720 ( 0.760 -1.316 0.000) 1.520 25.811 ( 1.638 -2.837 0.000) 3.276 26.040 ( -0.105 0.182 0.000) 0.210 26.366 ( 2.245 -3.888 0.000) 4.490 27.460 ( 1.823 -3.158 0.000) 3.646 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -5.348 -9.262 0.000) 10.695 1.253 ( 0.843 1.460 0.000) 1.686 1.296 ( 3.241 5.613 0.000) 6.481 1.531 ( 3.855 6.677 0.000) 7.709 1.732 ( -1.004 -1.739 0.000) 2.008 1.760 ( 0.306 0.531 0.000) 0.613 1.802 ( -2.101 -3.639 0.000) 4.202 1.956 ( 3.428 5.938 0.000) 6.856 2.343 ( -5.015 -8.686 0.000) 10.030 2.575 ( -5.453 -9.444 0.000) 10.905 2.711 ( 5.413 9.375 0.000) 10.825 2.962 ( -7.499 -12.988 0.000) 14.997 3.058 ( 5.955 10.314 0.000) 11.910 3.166 ( 10.584 18.332 0.000) 21.167 3.365 ( -0.117 -0.202 0.000) 0.234 3.596 ( 3.248 5.625 0.000) 6.496 3.597 ( 0.884 1.531 0.000) 1.768 3.867 ( 1.594 2.760 0.000) 3.187 3.939 ( 1.252 2.168 0.000) 2.503 4.156 ( -0.612 -1.061 0.000) 1.225 4.180 ( 6.122 10.604 0.000) 12.244 4.295 ( -1.566 -2.713 0.000) 3.132 4.490 ( -9.002 -15.592 0.000) 18.004 4.670 ( -0.760 -1.316 0.000) 1.520 5.029 ( -2.457 -4.255 0.000) 4.913 5.066 ( -0.127 -0.221 0.000) 0.255 5.205 ( 1.436 2.488 0.000) 2.872 5.348 ( -3.499 -6.060 0.000) 6.997 5.376 ( -0.003 -0.005 0.000) 0.006 5.573 ( 0.165 0.286 0.000) 0.330 5.701 ( -4.875 -8.444 0.000) 9.750 5.826 ( -0.300 -0.519 0.000) 0.599 5.990 ( -3.809 -6.597 0.000) 7.618 6.413 ( -1.915 -3.317 0.000) 3.830 6.535 ( -1.000 -1.732 0.000) 1.999 7.249 ( -1.946 -3.371 0.000) 3.892 7.596 ( 0.087 0.150 0.000) 0.173 7.650 ( 2.996 5.188 0.000) 5.991 7.787 ( -0.147 -0.255 0.000) 0.295 7.947 ( -0.231 -0.400 0.000) 0.461 7.977 ( -0.754 -1.306 0.000) 1.508 8.060 ( -0.981 -1.699 0.000) 1.962 8.247 ( -0.467 -0.809 0.000) 0.935 8.495 ( 0.294 0.509 0.000) 0.587 8.771 ( 3.658 6.336 0.000) 7.316 8.875 ( 3.232 5.599 0.000) 6.465 10.383 ( 0.577 1.000 0.000) 1.155 10.740 ( -1.529 -2.649 0.000) 3.059 10.879 ( 7.200 12.470 0.000) 14.399 11.049 ( 2.510 4.347 0.000) 5.020 11.281 ( 2.027 3.511 0.000) 4.054 11.382 ( 7.652 13.254 0.000) 15.305 11.739 ( -1.825 -3.161 0.000) 3.650 11.776 ( -0.712 -1.234 0.000) 1.425 11.895 ( -2.109 -3.653 0.000) 4.218 11.910 ( -1.092 -1.891 0.000) 2.183 12.024 ( 0.043 0.075 0.000) 0.086 12.239 ( -0.556 -0.963 0.000) 1.112 12.414 ( -0.271 -0.470 0.000) 0.542 12.974 ( -2.969 -5.142 0.000) 5.937 14.151 ( -6.098 -10.561 0.000) 12.195 14.737 ( -1.557 -2.697 0.000) 3.114 17.237 ( -0.549 -0.950 0.000) 1.097 17.392 ( 0.524 0.907 0.000) 1.047 17.600 ( 0.464 0.804 0.000) 0.928 17.901 ( 0.753 1.304 0.000) 1.505 20.188 ( -0.445 -0.770 0.000) 0.889 20.217 ( -0.134 -0.232 0.000) 0.268 21.912 ( 1.647 2.853 0.000) 3.294 22.138 ( 1.813 3.140 0.000) 3.626 22.722 ( 4.734 8.200 0.000) 9.469 23.630 ( -1.746 -3.025 0.000) 3.492 23.969 ( -4.338 -7.513 0.000) 8.675 24.418 ( 1.764 3.056 0.000) 3.528 24.454 ( -0.602 -1.043 0.000) 1.204 24.628 ( 2.223 3.851 0.000) 4.446 24.981 ( 7.379 12.780 0.000) 14.758 24.993 ( -1.575 -2.728 0.000) 3.150 25.300 ( 2.604 4.510 0.000) 5.208 25.621 ( 3.959 6.857 0.000) 7.918 25.857 ( -4.205 -7.283 0.000) 8.410 26.021 ( 0.832 1.441 0.000) 1.664 26.310 ( -0.974 -1.687 0.000) 1.949 27.706 ( -11.120 -19.260 0.000) 22.239 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -2.406 -3.449 0.000) 4.205 1.318 ( 0.860 3.396 0.000) 3.503 1.438 ( 5.748 8.098 0.000) 9.930 1.567 ( 0.805 -2.760 0.000) 2.874 1.676 ( -5.823 1.439 0.000) 5.998 1.728 ( -1.407 -3.282 0.000) 3.570 1.767 ( 0.588 -0.707 0.000) 0.920 2.094 ( 3.623 9.754 0.000) 10.405 2.218 ( -0.785 -5.360 0.000) 5.417 2.343 ( -12.875 -3.851 0.000) 13.439 2.764 ( 5.273 -18.986 0.000) 19.704 2.860 ( -4.256 17.307 0.000) 17.823 3.267 ( 4.540 6.866 0.000) 8.232 3.339 ( -0.941 -1.694 0.000) 1.938 3.511 ( 10.674 7.985 0.000) 13.331 3.650 ( 3.143 1.263 0.000) 3.387 3.721 ( 7.682 3.500 0.000) 8.442 3.860 ( -1.663 -1.683 0.000) 2.366 3.981 ( 0.553 1.798 0.000) 1.882 4.101 ( -11.191 -13.635 0.000) 17.639 4.119 ( -2.330 -0.681 0.000) 2.427 4.234 ( 0.899 -5.662 0.000) 5.733 4.486 ( 6.084 12.378 0.000) 13.792 4.649 ( -0.373 -0.697 0.000) 0.790 4.938 ( -2.880 -5.119 0.000) 5.873 5.066 ( -0.700 1.617 0.000) 1.762 5.197 ( -3.497 -8.843 0.000) 9.509 5.260 ( 0.985 3.101 0.000) 3.254 5.367 ( -1.915 1.583 0.000) 2.485 5.525 ( -2.840 -0.506 0.000) 2.885 5.629 ( 2.669 -4.747 0.000) 5.445 5.811 ( -1.990 2.006 0.000) 2.825 5.927 ( 0.386 -2.558 0.000) 2.587 6.370 ( 1.156 -4.310 0.000) 4.462 6.522 ( -2.366 3.872 0.000) 4.538 7.204 ( 1.015 -4.142 0.000) 4.264 7.576 ( -0.192 -1.996 0.000) 2.005 7.704 ( 0.561 0.042 0.000) 0.562 7.825 ( -0.122 6.526 0.000) 6.527 7.958 ( -0.275 -0.646 0.000) 0.702 7.964 ( 0.948 0.648 0.000) 1.148 8.027 ( -2.089 0.628 0.000) 2.181 8.222 ( 0.980 -4.015 0.000) 4.133 8.467 ( -2.362 0.839 0.000) 2.507 8.860 ( 0.419 4.237 0.000) 4.258 8.973 ( 3.343 0.741 0.000) 3.424 10.396 ( 0.510 -0.208 0.000) 0.551 10.704 ( 1.182 -4.083 0.000) 4.251 11.035 ( 0.075 7.220 0.000) 7.220 11.158 ( 3.074 4.575 0.000) 5.512 11.315 ( -0.092 0.894 0.000) 0.899 11.591 ( -0.063 14.236 0.000) 14.236 11.679 ( -0.327 -3.870 0.000) 3.884 11.755 ( -0.388 -0.702 0.000) 0.802 11.846 ( -0.355 -2.080 0.000) 2.110 11.885 ( -0.516 -0.536 0.000) 0.744 12.014 ( -0.471 -1.127 0.000) 1.222 12.193 ( 1.176 -6.499 0.000) 6.605 12.429 ( 0.584 0.988 0.000) 1.147 12.898 ( -1.520 -2.030 0.000) 2.535 13.996 ( -0.853 -7.799 0.000) 7.845 14.709 ( -1.875 2.242 0.000) 2.923 17.225 ( 0.683 -1.783 0.000) 1.910 17.397 ( -0.156 0.118 0.000) 0.196 17.613 ( -0.524 1.716 0.000) 1.794 17.923 ( 0.429 0.619 0.000) 0.753 20.177 ( -0.048 -0.543 0.000) 0.545 20.214 ( -0.141 0.072 0.000) 0.159 21.954 ( -0.034 2.575 0.000) 2.575 22.188 ( 0.256 2.830 0.000) 2.842 22.823 ( 2.320 0.943 0.000) 2.505 23.588 ( -0.117 -2.315 0.000) 2.318 23.862 ( -1.070 -4.207 0.000) 4.341 24.439 ( 0.467 -1.638 0.000) 1.703 24.463 ( 0.362 2.072 0.000) 2.103 24.688 ( 0.248 3.508 0.000) 3.517 24.947 ( -0.647 -2.100 0.000) 2.197 25.213 ( 2.536 14.301 0.000) 14.524 25.369 ( -1.475 6.811 0.000) 6.969 25.697 ( -3.752 -8.430 0.000) 9.228 25.725 ( 4.449 -1.093 0.000) 4.581 26.041 ( 0.304 0.585 0.000) 0.659 26.290 ( 1.383 -3.266 0.000) 3.547 27.426 ( -4.436 -9.003 0.000) 10.037 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -0.000 -0.000 0.000) 0.000 1.346 ( -0.000 -0.000 0.000) 0.000 1.524 ( -0.000 -0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.686 ( -0.000 -0.000 0.000) 0.000 1.711 ( -0.000 -0.000 0.000) 0.000 1.764 ( -0.000 -0.000 0.000) 0.000 2.163 ( -0.000 -0.000 0.000) 0.000 2.238 ( -0.000 -0.000 0.000) 0.000 2.362 ( -0.000 -0.000 0.000) 0.000 2.433 ( -0.000 -0.000 0.000) 0.000 3.135 ( -0.000 -0.000 0.000) 0.000 3.261 ( -0.000 -0.000 0.000) 0.000 3.366 ( -0.000 -0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.684 ( -0.000 -0.000 0.000) 0.000 3.806 ( -0.000 -0.000 0.000) 0.000 3.855 ( -0.000 -0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 4.001 ( -0.000 -0.000 0.000) 0.000 4.101 ( -0.000 -0.000 0.000) 0.000 4.178 ( -0.000 -0.000 0.000) 0.000 4.641 ( -0.000 -0.000 0.000) 0.000 4.709 ( -0.000 -0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 5.086 ( -0.000 -0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.295 ( -0.000 -0.000 0.000) 0.000 5.383 ( -0.000 -0.000 0.000) 0.000 5.519 ( -0.000 -0.000 0.000) 0.000 5.586 ( -0.000 -0.000 0.000) 0.000 5.836 ( -0.000 -0.000 0.000) 0.000 5.900 ( -0.000 -0.000 0.000) 0.000 6.326 ( -0.000 -0.000 0.000) 0.000 6.566 ( -0.000 -0.000 0.000) 0.000 7.161 ( -0.000 -0.000 0.000) 0.000 7.542 ( -0.000 -0.000 0.000) 0.000 7.698 ( -0.000 -0.000 0.000) 0.000 7.902 ( -0.000 -0.000 0.000) 0.000 7.951 ( -0.000 -0.000 0.000) 0.000 7.985 ( -0.000 -0.000 0.000) 0.000 8.061 ( 0.000 0.000 0.000) 0.000 8.150 ( -0.000 -0.000 0.000) 0.000 8.465 ( -0.000 -0.000 0.000) 0.000 8.904 ( -0.000 -0.000 0.000) 0.000 8.985 ( -0.000 -0.000 0.000) 0.000 10.393 ( -0.000 -0.000 0.000) 0.000 10.663 ( -0.000 -0.000 0.000) 0.000 11.108 ( -0.000 -0.000 0.000) 0.000 11.212 ( -0.000 -0.000 0.000) 0.000 11.320 ( -0.000 -0.000 0.000) 0.000 11.635 ( -0.000 -0.000 0.000) 0.000 11.748 ( -0.000 -0.000 0.000) 0.000 11.780 ( -0.000 -0.000 0.000) 0.000 11.825 ( -0.000 -0.000 0.000) 0.000 11.880 ( -0.000 -0.000 0.000) 0.000 11.964 ( -0.000 -0.000 0.000) 0.000 12.119 ( -0.000 -0.000 0.000) 0.000 12.438 ( -0.000 -0.000 0.000) 0.000 12.879 ( -0.000 -0.000 0.000) 0.000 13.915 ( -0.000 -0.000 0.000) 0.000 14.735 ( -0.000 -0.000 0.000) 0.000 17.207 ( -0.000 -0.000 0.000) 0.000 17.397 ( -0.000 -0.000 0.000) 0.000 17.630 ( -0.000 -0.000 0.000) 0.000 17.930 ( -0.000 -0.000 0.000) 0.000 20.172 ( -0.000 -0.000 0.000) 0.000 20.214 ( -0.000 -0.000 0.000) 0.000 21.981 ( -0.000 -0.000 0.000) 0.000 22.219 ( -0.000 -0.000 0.000) 0.000 22.827 ( -0.000 -0.000 0.000) 0.000 23.562 ( -0.000 -0.000 0.000) 0.000 23.821 ( -0.000 -0.000 0.000) 0.000 24.423 ( -0.000 -0.000 0.000) 0.000 24.485 ( -0.000 -0.000 0.000) 0.000 24.726 ( -0.000 -0.000 0.000) 0.000 24.923 ( -0.000 -0.000 0.000) 0.000 25.455 ( -0.000 -0.000 0.000) 0.000 25.479 ( -0.000 -0.000 0.000) 0.000 25.491 ( 0.000 0.000 0.000) 0.000 25.696 ( -0.000 -0.000 0.000) 0.000 26.047 ( -0.000 -0.000 0.000) 0.000 26.257 ( -0.000 -0.000 0.000) 0.000 27.337 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 0.000 27.167) 27.167 0.544 ( 0.000 0.000 27.167) 27.167 1.036 ( 0.000 0.000 46.342) 46.342 1.595 ( -0.000 0.000 1.552) 1.552 1.805 ( 0.000 0.000 5.725) 5.725 1.805 ( 0.000 0.000 5.725) 5.725 1.873 ( 0.000 0.000 3.711) 3.711 2.075 ( 0.000 0.000 -2.008) 2.008 2.075 ( 0.000 0.000 -2.008) 2.008 2.636 ( 0.000 0.000 7.523) 7.523 2.902 ( 0.000 -0.000 -3.242) 3.242 2.902 ( 0.000 -0.000 -3.242) 3.242 3.097 ( -0.000 0.000 -5.208) 5.208 3.097 ( 0.000 0.000 -5.208) 5.208 3.143 ( 0.000 -0.000 4.249) 4.249 3.143 ( 0.000 0.000 4.249) 4.249 3.338 ( 0.000 0.000 -9.570) 9.570 3.749 ( 0.000 -0.000 -23.491) 23.491 3.970 ( 0.000 0.000 -4.051) 4.051 3.970 ( 0.000 0.000 -4.051) 4.051 4.214 ( -0.000 0.000 -1.787) 1.787 4.214 ( -0.000 -0.000 -1.787) 1.787 4.907 ( 0.000 0.000 3.593) 3.593 4.907 ( 0.000 0.000 3.593) 3.593 4.936 ( 0.000 -0.000 5.395) 5.395 5.139 ( 0.000 0.000 0.198) 0.198 5.139 ( 0.000 0.000 0.198) 0.198 5.355 ( 0.000 0.000 -4.414) 4.414 5.926 ( 0.000 0.000 6.753) 6.753 5.926 ( 0.000 -0.000 6.753) 6.753 5.974 ( 0.000 0.000 11.076) 11.076 6.510 ( 0.000 0.000 -4.861) 4.861 6.510 ( 0.000 0.000 -4.861) 4.861 6.528 ( 0.000 0.000 -2.733) 2.733 7.499 ( 0.000 0.000 -0.179) 0.179 7.523 ( 0.000 0.000 -2.204) 2.204 7.523 ( 0.000 0.000 -2.204) 2.204 7.529 ( -0.000 0.000 -1.462) 1.462 7.605 ( 0.000 0.000 -6.226) 6.226 7.605 ( 0.000 0.000 -6.226) 6.226 8.123 ( 0.000 0.000 0.290) 0.290 8.135 ( 0.000 0.000 0.254) 0.254 8.158 ( 0.000 0.000 5.054) 5.054 8.158 ( 0.000 0.000 5.054) 5.054 8.326 ( 0.000 -0.000 1.110) 1.110 8.326 ( 0.000 0.000 1.110) 1.110 10.086 ( -0.000 0.000 2.608) 2.608 10.086 ( -0.000 -0.000 2.608) 2.608 10.543 ( 0.000 0.000 -11.228) 11.228 10.543 ( 0.000 0.000 -11.228) 11.228 11.136 ( 0.000 0.000 15.231) 15.231 11.136 ( 0.000 0.000 15.231) 15.231 11.785 ( 0.000 0.000 0.048) 0.048 11.794 ( -0.000 -0.000 -0.168) 0.168 11.950 ( 0.000 0.000 -7.027) 7.027 11.950 ( 0.000 0.000 -7.027) 7.027 12.031 ( 0.000 0.000 1.113) 1.113 12.148 ( 0.000 -0.000 -1.697) 1.697 12.691 ( 0.000 0.000 5.822) 5.822 13.218 ( 0.000 0.000 -6.324) 6.324 14.887 ( 0.000 -0.000 3.505) 3.505 15.147 ( 0.000 0.000 -2.466) 2.466 17.265 ( 0.000 -0.000 3.536) 3.536 17.265 ( 0.000 0.000 3.536) 3.536 17.571 ( 0.000 -0.000 -3.281) 3.281 17.571 ( 0.000 0.000 -3.281) 3.281 20.238 ( -0.000 0.000 0.111) 0.111 20.248 ( 0.000 0.000 -0.104) 0.104 21.771 ( 0.000 0.000 2.624) 2.624 21.771 ( 0.000 0.000 2.624) 2.624 22.021 ( 0.000 0.000 -2.990) 2.990 22.021 ( 0.000 0.000 -2.990) 2.990 24.233 ( 0.000 0.000 1.189) 1.189 24.233 ( 0.000 0.000 1.189) 1.189 24.409 ( 0.000 0.000 -2.861) 2.861 24.409 ( 0.000 0.000 -2.861) 2.861 24.581 ( 0.000 0.000 7.033) 7.033 24.581 ( 0.000 0.000 7.033) 7.033 25.073 ( 0.000 0.000 -4.686) 4.686 25.073 ( 0.000 0.000 -4.686) 4.686 25.879 ( 0.000 0.000 4.569) 4.569 26.299 ( 0.000 0.000 -4.762) 4.762 28.799 ( 0.000 -0.000 2.295) 2.295 28.993 ( 0.000 -0.000 -2.030) 2.030 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 14.655 8.461 18.195) 24.848 0.760 ( 16.269 9.393 15.598) 24.417 1.338 ( 22.128 12.776 28.595) 38.348 1.601 ( -0.285 -0.165 -1.383) 1.422 1.667 ( -11.070 -6.391 13.043) 18.262 1.757 ( -3.945 -2.278 0.376) 4.571 1.784 ( -1.792 -1.035 4.929) 5.346 2.041 ( -1.774 -1.024 7.284) 7.567 2.111 ( 0.694 0.401 3.299) 3.395 2.644 ( 1.926 1.112 7.059) 7.401 2.915 ( 0.678 0.392 -2.436) 2.559 2.930 ( -0.717 -0.414 -3.030) 3.141 2.962 ( -8.102 -4.678 -6.931) 11.643 3.070 ( -0.213 -0.123 -11.902) 11.904 3.214 ( 3.601 2.079 -2.330) 4.767 3.247 ( 5.808 3.353 2.150) 7.042 3.458 ( 8.197 4.732 -3.441) 10.071 3.728 ( -1.341 -0.774 -20.176) 20.236 3.944 ( -2.073 -1.197 -1.764) 2.974 3.977 ( -0.381 -0.220 -1.292) 1.365 4.211 ( -0.100 -0.058 -2.280) 2.282 4.218 ( -0.652 -0.377 -0.374) 0.841 4.801 ( -5.052 -2.917 3.480) 6.792 4.941 ( 2.478 1.430 1.153) 3.084 5.010 ( 2.424 1.400 0.161) 2.804 5.087 ( -4.428 -2.557 -1.835) 5.433 5.187 ( 3.697 2.135 2.903) 5.163 5.407 ( 3.807 2.198 -3.009) 5.327 5.794 ( -9.708 -5.605 7.250) 13.351 5.879 ( -9.474 -5.470 10.268) 15.004 5.983 ( -0.250 -0.144 8.144) 8.150 5.997 ( -13.545 -7.820 15.571) 22.069 6.504 ( -0.514 -0.297 -4.595) 4.634 6.528 ( -9.062 -5.232 -7.496) 12.872 7.180 ( -16.479 -9.514 -1.256) 19.069 7.385 ( -3.682 -2.126 -8.218) 9.253 7.491 ( -3.110 -1.796 -0.321) 3.606 7.529 ( -0.630 -0.364 -1.544) 1.707 7.793 ( 5.478 3.163 -2.831) 6.930 7.824 ( 9.163 5.290 -4.703) 11.579 7.998 ( 3.719 2.147 5.440) 6.931 8.086 ( -2.333 -1.347 0.666) 2.775 8.164 ( -0.174 -0.100 4.521) 4.526 8.224 ( 4.116 2.376 4.929) 6.847 8.378 ( 4.761 2.749 0.119) 5.499 8.601 ( 7.267 4.195 -9.309) 12.532 10.179 ( 7.997 4.617 2.826) 9.657 10.218 ( 6.172 3.563 -4.099) 8.221 10.578 ( 3.050 1.761 -10.696) 11.261 10.641 ( 7.442 4.297 -10.260) 13.384 11.161 ( 1.960 1.131 14.897) 15.068 11.173 ( 2.738 1.581 15.001) 15.331 11.790 ( -0.023 -0.013 -0.603) 0.603 11.791 ( 0.355 0.205 0.058) 0.414 11.975 ( 1.035 0.597 -5.729) 5.852 11.978 ( 2.357 1.361 -6.766) 7.293 12.021 ( -0.750 -0.433 0.680) 1.101 12.122 ( -2.310 -1.333 -1.340) 2.985 12.636 ( -3.557 -2.054 6.559) 7.739 13.181 ( -3.221 -1.860 -6.495) 7.485 14.790 ( -8.121 -4.689 3.748) 10.099 15.067 ( -6.234 -3.599 -3.198) 7.877 17.282 ( 1.504 0.868 3.562) 3.963 17.316 ( 1.287 0.743 0.758) 1.668 17.562 ( -0.707 -0.408 -3.047) 3.155 17.665 ( 5.804 3.351 -8.360) 10.715 20.231 ( -0.568 -0.328 0.112) 0.666 20.242 ( -0.483 -0.279 -0.157) 0.579 21.805 ( 1.349 0.779 1.865) 2.430 21.919 ( 10.205 5.892 3.075) 12.179 22.055 ( 5.211 3.009 -1.573) 6.220 22.855 ( 45.829 26.459 -44.888) 69.392 24.245 ( 0.787 0.454 1.197) 1.503 24.261 ( 3.008 1.737 -4.281) 5.513 24.380 ( -2.510 -1.449 -2.807) 4.035 24.436 ( 2.170 1.253 -2.732) 3.707 24.571 ( -0.527 -0.304 7.503) 7.527 24.630 ( 4.779 2.759 5.624) 7.879 25.078 ( 0.510 0.294 -4.844) 4.879 25.128 ( 4.940 2.852 -5.164) 7.694 25.910 ( 2.582 1.491 4.505) 5.403 26.304 ( 0.381 0.220 -4.345) 4.368 27.890 ( -53.351 -30.802 51.085) 80.029 28.814 ( -15.526 -8.964 -3.684) 18.303 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 14.949 8.631 7.882) 18.975 1.124 ( 13.214 7.629 10.250) 18.381 1.383 ( -8.588 -4.958 11.264) 15.007 1.516 ( -5.975 -3.450 -7.682) 10.325 1.696 ( -2.895 -1.672 2.843) 4.389 1.725 ( 1.513 0.874 1.554) 2.339 1.937 ( 17.001 9.816 13.226) 23.671 2.027 ( 0.308 0.178 15.860) 15.864 2.116 ( 4.827 2.787 10.735) 12.096 2.699 ( 0.430 0.248 -0.073) 0.501 2.741 ( -11.108 -6.413 -7.991) 15.112 2.893 ( 0.908 0.524 5.810) 5.904 2.928 ( -0.839 -0.484 -0.072) 0.971 3.103 ( 4.052 2.340 -14.093) 14.849 3.289 ( 2.886 1.666 -5.184) 6.163 3.388 ( 6.674 3.853 0.052) 7.706 3.591 ( 1.901 1.098 -7.860) 8.161 3.727 ( 1.668 0.963 -5.654) 5.973 3.922 ( 1.849 1.067 -1.141) 2.421 3.941 ( -2.610 -1.507 4.071) 5.065 4.181 ( -2.306 -1.332 0.738) 2.764 4.221 ( 1.244 0.718 -4.478) 4.703 4.704 ( -3.762 -2.172 0.987) 4.454 4.927 ( -7.757 -4.478 -2.873) 9.406 5.006 ( 0.641 0.370 -0.824) 1.108 5.034 ( -0.239 -0.138 -4.106) 4.115 5.259 ( 1.918 1.107 5.919) 6.320 5.465 ( -1.062 -0.613 1.635) 2.044 5.576 ( -8.353 -4.823 3.291) 10.191 5.625 ( -5.678 -3.278 6.077) 8.940 5.914 ( -1.968 -1.136 6.311) 6.707 5.953 ( -2.693 -1.555 7.650) 8.258 6.287 ( -10.801 -6.236 -2.796) 12.782 6.491 ( -0.569 -0.328 -4.232) 4.283 6.839 ( -13.495 -7.791 2.369) 15.762 7.359 ( 0.664 0.383 -8.604) 8.638 7.418 ( -2.902 -1.675 0.344) 3.368 7.520 ( -0.024 -0.014 -1.733) 1.733 7.822 ( -0.215 -0.124 -0.454) 0.517 7.958 ( 2.730 1.576 -5.453) 6.299 8.038 ( -1.355 -0.782 0.287) 1.591 8.117 ( -0.782 -0.452 0.573) 1.070 8.198 ( 5.947 3.434 2.585) 7.337 8.294 ( 2.081 1.202 4.233) 4.868 8.527 ( 7.771 4.487 -0.181) 8.975 8.715 ( 5.356 3.092 -6.414) 8.910 10.319 ( 3.575 2.064 -1.809) 4.507 10.407 ( 11.632 6.716 2.163) 13.605 10.669 ( 5.061 2.922 -8.636) 10.427 10.831 ( 9.337 5.391 -7.268) 13.002 11.207 ( 1.852 1.069 13.388) 13.558 11.246 ( 3.735 2.156 13.002) 13.698 11.791 ( -0.095 -0.055 -0.750) 0.758 11.793 ( -0.366 -0.211 -0.075) 0.429 11.978 ( -1.992 -1.150 0.252) 2.314 11.981 ( -0.399 -0.230 -3.436) 3.466 12.055 ( -3.362 -1.941 -0.529) 3.918 12.075 ( 5.199 3.001 -6.458) 8.817 12.552 ( -4.070 -2.350 4.989) 6.854 13.082 ( -5.575 -3.219 -6.863) 9.410 14.574 ( -10.317 -5.957 4.497) 12.734 14.894 ( -8.892 -5.134 -3.655) 10.899 17.323 ( 1.933 1.116 3.639) 4.269 17.328 ( 0.352 0.203 1.404) 1.462 17.544 ( -0.743 -0.429 -2.425) 2.572 17.771 ( 3.683 2.126 -7.757) 8.847 20.217 ( -0.691 -0.399 0.110) 0.805 20.228 ( -0.705 -0.407 -0.184) 0.835 21.841 ( 1.850 1.068 1.901) 2.859 22.025 ( 2.173 1.254 -1.765) 3.067 22.370 ( 18.509 10.686 6.828) 22.437 23.483 ( 12.897 7.446 -24.899) 29.013 24.210 ( -5.086 -2.936 -0.098) 5.874 24.352 ( 1.324 0.764 0.304) 1.558 24.378 ( 7.004 4.044 -16.080) 17.999 24.492 ( 2.750 1.588 -1.524) 3.522 24.570 ( 0.455 0.263 6.938) 6.958 24.796 ( 9.644 5.568 0.753) 11.161 25.094 ( 0.919 0.530 -5.422) 5.525 25.284 ( 8.846 5.107 -6.381) 12.044 25.982 ( 3.687 2.129 4.603) 6.270 26.308 ( -0.377 -0.218 -2.672) 2.707 26.954 ( -31.573 -18.228 47.688) 60.027 28.359 ( -24.133 -13.933 -7.179) 28.776 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -9.329 -5.386 10.775) 15.237 1.302 ( 3.695 2.133 -3.917) 5.792 1.444 ( 5.193 2.998 12.461) 13.829 1.496 ( 5.518 3.186 2.221) 6.748 1.625 ( -0.931 -0.538 10.173) 10.230 1.779 ( 3.119 1.801 1.979) 4.109 1.974 ( -2.691 -1.554 7.833) 8.427 2.039 ( 0.557 0.322 15.659) 15.672 2.406 ( 4.036 2.330 5.603) 7.287 2.491 ( -10.580 -6.109 -4.687) 13.085 2.708 ( 7.785 4.495 -5.054) 10.313 2.843 ( -7.021 -4.053 7.150) 10.809 3.041 ( 9.755 5.632 5.063) 12.349 3.264 ( 10.612 6.127 -10.336) 16.031 3.336 ( 1.319 0.762 -5.345) 5.557 3.531 ( 6.145 3.548 -3.095) 7.741 3.585 ( -0.324 -0.187 -10.290) 10.296 3.759 ( 0.433 0.250 -3.816) 3.849 3.874 ( -3.226 -1.863 5.120) 6.332 4.042 ( 7.939 4.583 -7.410) 11.787 4.119 ( -3.526 -2.036 -0.196) 4.077 4.277 ( 3.844 2.219 -2.861) 5.280 4.623 ( -3.984 -2.300 -1.216) 4.759 4.692 ( -12.524 -7.231 -1.119) 14.505 5.010 ( -1.451 -0.838 -6.093) 6.320 5.017 ( -0.171 -0.099 -2.060) 2.070 5.254 ( -2.241 -1.294 6.382) 6.887 5.355 ( -5.708 -3.296 1.382) 6.735 5.457 ( -2.903 -1.676 2.946) 4.463 5.614 ( 1.157 0.668 5.717) 5.871 5.861 ( -2.831 -1.635 3.524) 4.807 5.866 ( -4.577 -2.643 6.551) 8.417 6.099 ( -5.774 -3.334 -0.206) 6.671 6.483 ( -0.121 -0.070 -3.507) 3.510 6.611 ( -6.964 -4.021 8.510) 11.709 7.369 ( -0.847 -0.489 1.055) 1.438 7.406 ( 2.695 1.556 -7.567) 8.182 7.529 ( 0.759 0.438 -2.314) 2.474 7.813 ( -0.614 -0.354 -0.046) 0.710 7.951 ( -1.718 -0.992 -4.534) 4.949 8.043 ( 0.684 0.395 -2.519) 2.640 8.057 ( -3.460 -1.997 0.375) 4.012 8.273 ( 0.665 0.384 -0.050) 0.770 8.325 ( 0.861 0.497 2.782) 2.955 8.683 ( 5.850 3.377 0.531) 6.776 8.864 ( 7.225 4.171 -5.717) 10.113 10.388 ( 2.648 1.529 0.754) 3.149 10.630 ( 6.986 4.033 -3.598) 8.833 10.818 ( 9.010 5.202 -1.484) 10.509 11.035 ( 8.564 4.944 -4.889) 11.032 11.228 ( -0.248 -0.143 10.659) 10.663 11.327 ( 3.227 1.863 9.262) 9.983 11.773 ( -1.307 -0.755 -0.250) 1.530 11.779 ( -1.004 -0.580 -0.816) 1.418 11.926 ( -2.492 -1.439 -0.023) 2.877 11.946 ( -2.772 -1.600 -0.540) 3.246 12.012 ( -0.001 -0.000 -0.753) 0.753 12.207 ( 6.360 3.672 -6.134) 9.568 12.458 ( -4.239 -2.447 3.450) 5.988 12.947 ( -6.285 -3.629 -7.203) 10.225 14.372 ( -7.428 -4.288 5.350) 10.109 14.700 ( -8.040 -4.642 -2.824) 9.704 17.340 ( 0.722 0.417 1.338) 1.577 17.355 ( 0.787 0.455 3.274) 3.398 17.538 ( 0.209 0.120 -1.267) 1.289 17.832 ( 1.914 1.105 -6.529) 6.893 20.203 ( -0.528 -0.305 0.083) 0.616 20.213 ( -0.636 -0.367 -0.159) 0.752 21.882 ( 1.759 1.016 1.925) 2.799 22.071 ( 2.012 1.161 -2.186) 3.190 22.745 ( 14.127 8.156 9.750) 19.004 23.602 ( 0.939 0.542 -7.892) 7.966 24.072 ( -6.202 -3.581 0.870) 7.215 24.404 ( 2.617 1.511 1.858) 3.547 24.521 ( 4.788 2.764 -12.733) 13.882 24.558 ( 3.497 2.019 -5.357) 6.709 24.584 ( 0.681 0.393 5.964) 6.016 25.017 ( 9.519 5.496 1.562) 11.102 25.119 ( 1.511 0.872 -6.362) 6.597 25.498 ( 9.762 5.636 -8.111) 13.888 26.065 ( 3.781 2.183 5.451) 6.984 26.226 ( -10.133 -5.850 12.864) 17.389 26.476 ( -9.844 -5.684 16.792) 20.277 27.817 ( -23.171 -13.378 -10.364) 28.692 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -4.477 -2.585 13.038) 14.026 1.369 ( 2.667 1.540 -3.370) 4.565 1.444 ( -1.580 -0.912 8.182) 8.383 1.602 ( 2.426 1.401 5.072) 5.795 1.679 ( 2.529 1.460 19.160) 19.381 1.847 ( 2.136 1.233 1.046) 2.679 1.928 ( -1.158 -0.668 6.729) 6.860 2.043 ( -0.395 -0.228 8.456) 8.468 2.327 ( -3.192 -1.843 6.615) 7.572 2.359 ( -2.673 -1.543 7.793) 8.382 2.672 ( -6.157 -3.555 9.719) 12.042 2.895 ( 4.520 2.609 -1.772) 5.511 3.263 ( 8.244 4.760 -6.631) 11.602 3.348 ( 0.000 0.000 -3.108) 3.108 3.499 ( 7.441 4.296 -8.751) 12.264 3.603 ( 1.204 0.695 -8.637) 8.748 3.656 ( 3.947 2.279 -13.577) 14.322 3.747 ( -0.909 -0.525 -13.946) 13.985 3.812 ( -1.124 -0.649 5.629) 5.777 4.025 ( -4.165 -2.405 -0.567) 4.843 4.218 ( 5.887 3.399 -8.187) 10.641 4.378 ( 5.313 3.067 -2.497) 6.624 4.432 ( -8.641 -4.989 6.041) 11.664 4.515 ( -5.917 -3.416 -4.057) 7.947 4.987 ( -0.527 -0.304 -6.572) 6.600 5.006 ( -0.475 -0.274 -1.315) 1.425 5.186 ( -2.698 -1.558 7.050) 7.707 5.263 ( -2.281 -1.317 0.475) 2.676 5.420 ( -0.728 -0.420 5.366) 5.431 5.637 ( 0.846 0.488 9.101) 9.154 5.788 ( -1.894 -1.093 5.574) 5.987 5.800 ( -2.073 -1.197 0.971) 2.583 6.026 ( -1.290 -0.745 1.824) 2.355 6.484 ( 0.100 0.058 -2.852) 2.854 6.519 ( -1.834 -1.059 13.260) 13.428 7.359 ( -0.131 -0.076 -3.306) 3.309 7.471 ( 2.255 1.302 -2.782) 3.810 7.545 ( 0.476 0.275 -2.815) 2.868 7.794 ( -0.894 -0.516 1.046) 1.470 7.921 ( -0.813 -0.469 -4.370) 4.470 7.993 ( -1.738 -1.003 -1.050) 2.265 8.050 ( 0.069 0.040 -4.206) 4.207 8.267 ( -0.482 -0.278 -0.511) 0.755 8.336 ( 0.238 0.137 1.921) 1.940 8.773 ( 2.093 1.209 1.090) 2.652 8.986 ( 3.100 1.790 -5.854) 6.862 10.432 ( 1.133 0.654 1.869) 2.281 10.717 ( 1.644 0.949 -7.171) 7.418 11.032 ( 8.940 5.162 3.898) 11.035 11.180 ( 3.806 2.198 -2.979) 5.309 11.182 ( -4.275 -2.468 7.484) 8.966 11.375 ( 0.988 0.570 6.062) 6.169 11.745 ( -0.853 -0.493 -0.120) 0.992 11.755 ( -0.754 -0.436 -1.077) 1.385 11.881 ( -1.215 -0.702 -0.442) 1.471 11.895 ( -1.336 -0.771 -0.042) 1.543 12.028 ( 0.854 0.493 1.175) 1.534 12.328 ( 3.605 2.081 -5.617) 6.991 12.381 ( -2.230 -1.288 1.964) 3.239 12.829 ( -3.525 -2.035 -7.511) 8.543 14.259 ( -2.584 -1.492 5.813) 6.534 14.568 ( -3.274 -1.890 -1.894) 4.228 17.354 ( 0.393 0.227 1.062) 1.155 17.361 ( 0.013 0.007 2.642) 2.642 17.547 ( 0.366 0.211 -0.137) 0.444 17.858 ( 0.564 0.326 -5.850) 5.886 20.194 ( -0.197 -0.114 0.051) 0.233 20.202 ( -0.256 -0.148 -0.137) 0.326 21.911 ( 0.737 0.425 1.976) 2.152 22.107 ( 0.948 0.547 -2.342) 2.585 22.961 ( 5.038 2.908 10.762) 12.233 23.599 ( -0.430 -0.248 -3.629) 3.663 23.969 ( -2.603 -1.503 2.125) 3.681 24.449 ( 1.147 0.662 2.492) 2.822 24.582 ( 1.308 0.755 -1.011) 1.817 24.596 ( 0.282 0.163 5.363) 5.373 24.626 ( 1.710 0.987 -14.609) 14.742 25.123 ( 0.807 0.466 -5.587) 5.664 25.225 ( 5.927 3.422 4.068) 7.961 25.669 ( 4.604 2.658 -9.705) 11.065 25.963 ( -8.756 -5.055 19.627) 22.078 26.141 ( 2.525 1.458 7.101) 7.676 26.404 ( -0.557 -0.322 0.157) 0.662 27.417 ( -10.803 -6.237 -12.613) 17.739 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 8.542 14.795 8.491) 19.077 1.046 ( 10.261 17.772 12.412) 23.983 1.445 ( -5.334 -9.239 8.946) 13.923 1.561 ( -3.960 -6.858 -5.899) 9.875 1.619 ( -0.583 -1.010 1.291) 1.740 1.794 ( 4.618 7.998 5.360) 10.678 1.825 ( 8.938 15.482 16.961) 24.643 2.023 ( -0.694 -1.202 13.274) 13.346 2.100 ( -0.291 -0.504 9.055) 9.073 2.686 ( 1.260 2.183 2.706) 3.698 2.836 ( -4.387 -7.599 -6.615) 10.989 2.884 ( -2.834 -4.909 0.176) 5.671 2.943 ( 1.238 2.144 -0.130) 2.479 3.046 ( -0.068 -0.118 -14.300) 14.301 3.267 ( 2.105 3.646 -4.306) 6.022 3.344 ( 3.150 5.456 -0.153) 6.301 3.600 ( 4.653 8.059 -1.171) 9.380 3.714 ( -0.092 -0.160 -15.149) 15.150 3.893 ( -2.089 -3.619 2.833) 5.048 3.972 ( -0.153 -0.266 1.812) 1.838 4.179 ( -1.216 -2.107 -2.399) 3.416 4.233 ( 0.797 1.380 -1.506) 2.192 4.723 ( -2.571 -4.452 1.193) 5.278 4.974 ( -2.491 -4.314 -2.143) 5.422 4.996 ( -0.455 -0.789 0.028) 0.911 5.034 ( 0.050 0.087 -3.720) 3.721 5.242 ( 1.446 2.505 4.760) 5.570 5.469 ( 1.646 2.850 0.386) 3.314 5.631 ( -5.677 -9.832 4.350) 12.158 5.668 ( -5.984 -10.364 9.072) 15.017 5.914 ( -1.186 -2.055 6.964) 7.357 5.977 ( -0.825 -1.428 7.966) 8.135 6.367 ( -6.137 -10.629 -3.748) 12.833 6.479 ( -1.096 -1.898 -4.331) 4.854 6.914 ( -8.740 -15.138 0.944) 17.505 7.376 ( -0.303 -0.524 -9.038) 9.058 7.436 ( -1.151 -1.993 -1.037) 2.525 7.516 ( -0.097 -0.169 -1.479) 1.492 7.820 ( 0.128 0.221 0.120) 0.282 7.928 ( 1.944 3.368 -3.071) 4.955 8.046 ( -1.264 -2.189 0.244) 2.540 8.117 ( 2.378 4.119 -0.248) 4.762 8.164 ( 1.828 3.166 3.053) 4.763 8.297 ( 2.832 4.906 4.245) 7.078 8.487 ( 4.516 7.823 -0.517) 9.048 8.668 ( 1.690 2.928 -6.209) 7.069 10.280 ( 2.699 4.675 -0.649) 5.437 10.367 ( 6.679 11.568 0.412) 13.364 10.630 ( 2.048 3.547 -9.302) 10.164 10.773 ( 4.888 8.466 -7.645) 12.410 11.210 ( 1.419 2.458 13.199) 13.501 11.219 ( 2.508 4.345 14.176) 15.037 11.789 ( -0.084 -0.146 -0.638) 0.660 11.795 ( 0.043 0.074 -0.107) 0.137 11.974 ( -0.236 -0.409 -4.135) 4.162 11.993 ( -0.782 -1.355 -0.325) 1.598 12.046 ( 2.041 3.536 -5.629) 6.954 12.075 ( -1.616 -2.799 -0.916) 3.359 12.576 ( -2.294 -3.973 5.419) 7.100 13.114 ( -2.922 -5.061 -6.768) 8.942 14.634 ( -6.124 -10.606 4.313) 12.985 14.948 ( -4.690 -8.124 -3.744) 10.101 17.293 ( 0.033 0.056 2.993) 2.994 17.343 ( 1.213 2.101 2.162) 3.250 17.560 ( -0.116 -0.201 -3.017) 3.026 17.739 ( 2.172 3.762 -8.001) 9.104 20.220 ( -0.426 -0.738 0.119) 0.861 20.233 ( -0.355 -0.616 -0.195) 0.737 21.833 ( 1.153 1.997 1.904) 2.991 22.013 ( 1.565 2.710 -1.323) 3.398 22.259 ( 10.104 17.501 5.494) 20.942 23.385 ( 11.438 19.811 -32.610) 39.834 24.237 ( -1.737 -3.009 -0.372) 3.494 24.336 ( 1.569 2.718 -3.833) 4.954 24.347 ( 1.850 3.204 -10.093) 10.750 24.472 ( 1.150 1.991 -1.290) 2.637 24.577 ( 0.729 1.262 6.903) 7.056 24.739 ( 4.974 8.614 1.812) 10.111 25.098 ( 0.956 1.655 -5.193) 5.533 25.226 ( 4.162 7.209 -6.007) 10.266 25.960 ( 2.025 3.508 4.531) 6.078 26.310 ( 0.141 0.244 -3.573) 3.584 27.155 ( -21.493 -37.227 52.295) 67.694 28.498 ( -13.127 -22.736 -6.207) 26.977 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -2.615 -5.673 5.092) 8.059 1.307 ( -0.320 4.661 3.783) 6.011 1.384 ( 7.528 8.218 12.567) 16.797 1.447 ( 1.466 -0.258 5.853) 6.039 1.630 ( 1.987 -0.375 -2.412) 3.148 1.817 ( -3.324 4.237 3.395) 6.366 1.979 ( -1.006 -2.697 12.116) 12.453 2.055 ( 0.706 2.208 13.220) 13.422 2.307 ( 12.887 12.665 5.239) 18.813 2.594 ( -8.097 -8.042 -3.646) 11.980 2.695 ( -3.793 -1.400 -5.549) 6.866 2.847 ( 0.827 -1.875 3.786) 4.305 3.037 ( 1.959 6.572 2.329) 7.243 3.096 ( 8.569 0.754 -6.499) 10.781 3.329 ( 2.033 2.213 -3.001) 4.247 3.449 ( 4.987 2.901 -4.674) 7.425 3.666 ( -3.555 4.899 -6.108) 8.599 3.747 ( 1.647 1.273 -2.912) 3.580 3.859 ( 2.661 -3.803 2.141) 5.112 3.977 ( 1.009 1.304 0.224) 1.664 4.158 ( -0.429 0.811 -4.886) 4.971 4.261 ( 0.589 2.053 -1.900) 2.859 4.644 ( -2.474 -3.759 -1.290) 4.681 4.786 ( -8.036 -10.020 -0.388) 12.850 4.982 ( -1.688 -2.958 -4.486) 5.633 5.059 ( 0.746 2.888 -3.485) 4.587 5.254 ( -0.552 -1.954 5.963) 6.299 5.412 ( -4.534 -5.184 2.479) 7.320 5.493 ( -4.226 -2.711 2.725) 5.712 5.610 ( 1.594 2.015 2.905) 3.878 5.870 ( -1.939 -2.945 5.605) 6.622 5.929 ( -3.260 -1.188 7.265) 8.052 6.149 ( -7.427 -8.780 -1.222) 11.565 6.449 ( 0.843 -3.695 -3.954) 5.477 6.668 ( -6.647 -7.992 4.879) 11.483 7.344 ( -0.010 -2.993 0.205) 3.000 7.440 ( -1.147 4.455 -8.498) 9.663 7.541 ( 1.476 2.922 -1.821) 3.746 7.814 ( -0.399 -0.540 0.374) 0.768 7.955 ( 0.493 -1.574 -2.696) 3.160 8.006 ( -0.502 -2.865 0.307) 2.925 8.096 ( -2.287 -1.297 0.628) 2.704 8.246 ( 1.901 0.992 -0.089) 2.146 8.381 ( -1.063 5.784 -0.527) 5.905 8.643 ( 5.198 6.913 0.020) 8.649 8.765 ( 7.112 3.050 -3.841) 8.639 10.359 ( 2.706 2.399 0.435) 3.643 10.597 ( 5.505 10.004 -2.108) 11.611 10.724 ( 6.341 4.241 -3.359) 8.335 10.945 ( 7.228 5.525 -4.564) 10.179 11.254 ( 0.345 3.760 9.375) 10.107 11.323 ( 3.260 6.311 11.484) 13.503 11.777 ( -0.718 -1.257 -0.410) 1.505 11.789 ( -0.633 -0.513 -0.410) 0.912 11.944 ( -1.715 -2.114 -0.109) 2.724 11.960 ( -1.747 -2.569 -1.640) 3.513 12.011 ( -0.750 -1.529 -1.452) 2.238 12.151 ( 4.422 4.272 -5.512) 8.257 12.489 ( -3.310 -4.195 3.790) 6.552 12.996 ( -4.780 -5.524 -7.199) 10.256 14.423 ( -6.858 -9.355 5.479) 12.828 14.782 ( -6.519 -5.764 -3.517) 9.386 17.293 ( 1.029 -1.513 2.782) 3.330 17.387 ( 0.599 3.041 2.903) 4.247 17.552 ( -0.922 0.740 -2.721) 2.966 17.804 ( 2.473 1.511 -6.751) 7.347 20.205 ( -0.483 -0.758 0.138) 0.909 20.220 ( -0.522 -0.392 -0.215) 0.687 21.877 ( 1.353 2.661 1.940) 3.560 22.061 ( 1.567 2.484 -2.004) 3.555 22.614 ( 12.604 13.224 8.952) 20.344 23.579 ( 2.494 1.919 -11.712) 12.127 24.119 ( -5.169 -6.457 0.253) 8.275 24.380 ( 2.476 2.593 1.472) 3.876 24.487 ( 4.565 6.362 -16.981) 18.700 24.503 ( 1.991 -0.026 0.051) 1.992 24.618 ( 0.716 4.221 4.627) 6.304 24.937 ( 7.858 8.670 0.089) 11.702 25.136 ( 0.334 3.809 -5.984) 7.101 25.395 ( 8.063 6.144 -7.447) 12.579 26.034 ( 2.833 3.083 5.011) 6.530 26.297 ( -2.737 -1.239 0.253) 3.015 26.570 ( -15.000 -19.770 34.666) 42.633 28.005 ( -18.681 -21.681 -9.322) 30.099 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -5.575 -5.211 12.192) 14.383 1.340 ( 3.044 3.318 1.162) 4.650 1.474 ( -0.883 0.882 0.298) 1.283 1.582 ( 4.850 4.711 14.252) 15.775 1.686 ( 2.240 3.271 7.597) 8.569 1.774 ( -2.230 -1.972 1.667) 3.412 1.970 ( -0.233 2.520 13.242) 13.482 2.088 ( -0.391 4.072 11.608) 12.308 2.340 ( -4.780 -6.088 1.148) 7.825 2.434 ( -6.725 -2.037 3.296) 7.761 2.715 ( -1.290 -1.202 3.573) 3.985 2.867 ( 3.026 4.548 -2.589) 6.045 3.116 ( 9.820 -3.394 -8.252) 13.268 3.309 ( 8.433 4.306 0.264) 9.472 3.408 ( 3.042 6.174 -1.273) 7.000 3.568 ( 5.121 2.557 -7.545) 9.470 3.670 ( -0.344 5.034 -3.523) 6.154 3.762 ( -0.398 1.150 -12.255) 12.316 3.838 ( -1.990 -2.541 0.432) 3.256 4.015 ( 2.143 -3.594 -2.018) 4.646 4.171 ( 0.416 1.823 -5.253) 5.576 4.314 ( 4.249 2.440 -3.564) 6.059 4.506 ( -7.647 -8.927 1.250) 11.821 4.603 ( -5.248 -1.829 -1.632) 5.792 4.933 ( 0.169 -3.140 -4.039) 5.118 5.087 ( -1.327 4.234 -3.012) 5.363 5.207 ( -1.744 -2.728 4.960) 5.924 5.311 ( -4.126 -1.663 0.381) 4.464 5.409 ( -2.284 -3.523 4.042) 5.828 5.650 ( -0.503 2.271 8.253) 8.574 5.784 ( -2.419 -4.125 2.795) 5.539 5.866 ( -3.585 0.671 5.757) 6.815 6.012 ( -0.765 -5.403 1.536) 5.669 6.432 ( 2.180 -5.247 -4.008) 6.954 6.546 ( -2.958 -1.491 9.093) 9.677 7.332 ( 2.015 -3.509 2.879) 4.967 7.464 ( -1.855 5.361 -8.898) 10.553 7.611 ( 0.892 6.788 -1.503) 7.009 7.799 ( -0.653 -0.689 0.422) 1.039 7.931 ( -0.840 -1.819 -3.112) 3.701 7.971 ( 0.615 -4.735 -0.503) 4.801 8.046 ( -2.031 -0.806 -0.849) 2.345 8.262 ( 0.725 -1.137 -1.165) 1.782 8.377 ( -2.941 2.648 -1.701) 4.307 8.770 ( 2.468 5.337 0.722) 5.924 8.917 ( 6.593 1.881 -4.068) 7.972 10.414 ( 1.808 1.089 1.855) 2.810 10.693 ( 2.039 0.750 -6.148) 6.521 10.928 ( 8.292 7.247 3.064) 11.431 11.092 ( 5.538 1.084 -1.178) 5.765 11.287 ( -1.601 5.156 4.608) 7.098 11.426 ( -0.340 8.953 7.636) 11.772 11.746 ( -0.825 -1.972 -0.026) 2.138 11.765 ( -1.138 -0.979 -0.689) 1.652 11.896 ( -1.619 -1.554 -0.351) 2.272 11.898 ( -1.412 -2.980 -0.036) 3.298 12.016 ( 1.095 0.416 -0.585) 1.309 12.261 ( 4.933 0.798 -3.890) 6.332 12.399 ( -2.413 -3.181 0.920) 4.097 12.865 ( -4.447 -4.694 -7.870) 10.186 14.253 ( -3.159 -7.719 6.832) 10.781 14.647 ( -5.581 -0.478 -3.032) 6.369 17.298 ( 1.641 -2.249 2.640) 3.837 17.410 ( -0.899 2.456 2.677) 3.743 17.552 ( -0.205 1.179 -1.805) 2.166 17.846 ( 1.380 0.604 -6.003) 6.189 20.192 ( -0.205 -0.695 0.159) 0.742 20.210 ( -0.452 -0.022 -0.239) 0.512 21.920 ( 0.427 2.843 2.030) 3.519 22.109 ( 0.908 2.746 -2.131) 3.592 22.880 ( 8.190 5.096 10.320) 14.126 23.589 ( 0.207 -1.748 -4.764) 5.079 23.985 ( -3.329 -5.136 1.990) 6.435 24.442 ( 1.566 2.545 2.317) 3.781 24.519 ( 1.845 -2.009 2.889) 3.973 24.608 ( 2.631 4.452 -15.452) 16.295 24.667 ( -0.703 5.161 1.942) 5.559 25.137 ( 4.704 7.112 0.840) 8.568 25.184 ( 1.748 5.747 -4.216) 7.339 25.582 ( 8.086 2.617 -9.109) 12.458 26.076 ( -12.129 -9.085 20.102) 25.175 26.109 ( 2.476 1.794 6.344) 7.042 26.378 ( 0.787 -4.290 2.891) 5.232 27.534 ( -14.535 -14.955 -11.803) 23.963 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 0.030 -0.052 13.906) 13.907 1.417 ( -1.320 2.287 -6.025) 6.578 1.450 ( -1.208 2.092 6.535) 6.967 1.657 ( -1.318 2.283 16.927) 17.131 1.692 ( -0.962 1.666 11.031) 11.197 1.758 ( 3.439 -5.956 2.250) 7.236 1.988 ( -1.930 3.343 10.548) 11.232 2.103 ( -3.041 5.267 4.981) 7.861 2.269 ( 1.325 -2.295 6.517) 7.035 2.347 ( 0.928 -1.607 9.387) 9.568 2.670 ( -2.684 4.648 5.220) 7.487 2.914 ( 1.495 -2.590 -2.224) 3.727 3.217 ( 2.425 -4.200 -6.139) 7.824 3.427 ( 4.086 -7.077 -5.120) 9.644 3.478 ( -4.491 7.779 -0.723) 9.011 3.629 ( -0.287 0.497 -8.645) 8.664 3.671 ( 0.248 -0.430 -15.237) 15.245 3.775 ( -0.765 1.325 -12.401) 12.496 3.813 ( -0.038 0.066 -4.974) 4.974 3.983 ( 0.428 -0.741 1.024) 1.334 4.224 ( 1.249 -2.163 0.612) 2.571 4.304 ( 3.355 -5.811 3.863) 7.742 4.456 ( -0.720 1.247 -11.653) 11.742 4.513 ( -2.456 4.254 1.788) 5.227 4.925 ( 1.240 -2.147 -2.357) 3.421 5.102 ( -3.400 5.889 -3.626) 7.706 5.162 ( 0.450 -0.780 6.495) 6.557 5.261 ( -0.576 0.997 -0.361) 1.207 5.369 ( 2.558 -4.431 5.870) 7.787 5.643 ( -0.246 0.427 9.710) 9.723 5.758 ( 0.634 -1.098 1.608) 2.047 5.833 ( -1.731 2.999 5.361) 6.382 5.986 ( 1.809 -3.133 2.649) 4.484 6.424 ( 3.238 -5.608 -3.737) 7.477 6.519 ( -0.660 1.142 10.585) 10.667 7.334 ( 2.148 -3.721 3.290) 5.412 7.475 ( -2.520 4.365 -8.522) 9.901 7.665 ( -3.826 6.627 -1.117) 7.733 7.786 ( -0.158 0.273 1.232) 1.272 7.909 ( 0.980 -1.698 -3.716) 4.201 7.950 ( 1.607 -2.784 -1.558) 3.572 8.024 ( 0.601 -1.040 -1.457) 1.888 8.261 ( 0.677 -1.173 -1.872) 2.311 8.362 ( -1.160 2.009 -1.555) 2.792 8.817 ( -1.752 3.035 0.975) 3.638 8.984 ( 0.876 -1.518 -4.387) 4.724 10.435 ( 0.173 -0.300 2.318) 2.344 10.712 ( 0.991 -1.716 -5.921) 6.244 11.057 ( 0.988 -1.712 5.722) 6.054 11.128 ( -0.654 1.133 -0.844) 1.558 11.301 ( -2.700 4.676 2.011) 5.761 11.468 ( -5.195 8.999 5.399) 11.710 11.726 ( 0.785 -1.359 0.249) 1.589 11.748 ( 0.138 -0.239 -0.866) 0.909 11.871 ( 0.845 -1.464 -0.028) 1.691 11.873 ( 0.121 -0.209 -0.525) 0.578 12.033 ( 0.009 -0.015 1.270) 1.271 12.294 ( 2.933 -5.080 -0.135) 5.867 12.377 ( -0.276 0.479 -3.619) 3.661 12.795 ( 0.770 -1.333 -8.473) 8.612 14.187 ( 2.855 -4.945 7.490) 9.418 14.597 ( -2.209 3.826 -2.834) 5.248 17.301 ( 1.534 -2.656 2.536) 3.980 17.413 ( -1.225 2.121 2.414) 3.439 17.558 ( -0.535 0.927 -1.261) 1.654 17.860 ( 0.024 -0.041 -5.753) 5.754 20.187 ( 0.270 -0.467 0.169) 0.566 20.206 ( -0.160 0.276 -0.254) 0.408 21.939 ( -1.268 2.196 2.088) 3.285 22.132 ( -1.123 1.945 -2.200) 3.144 22.973 ( 0.890 -1.542 10.512) 10.662 23.580 ( 0.952 -1.648 -3.463) 3.952 23.930 ( 1.266 -2.193 2.913) 3.860 24.469 ( -0.792 1.372 2.628) 3.069 24.524 ( 1.639 -2.839 3.404) 4.726 24.655 ( -1.169 2.025 -16.963) 17.123 24.683 ( -2.635 4.564 4.372) 6.847 25.179 ( -3.016 5.225 -6.256) 8.691 25.285 ( -1.467 2.542 4.219) 5.140 25.668 ( 1.595 -2.763 -9.752) 10.261 25.897 ( 1.021 -1.769 18.297) 18.411 26.151 ( 0.293 -0.507 7.257) 7.281 26.370 ( 1.654 -2.865 0.218) 3.315 27.323 ( 1.855 -3.213 -13.072) 13.588 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -3.827 -6.628 10.490) 12.985 1.339 ( 2.504 4.338 5.838) 7.693 1.482 ( 0.368 0.638 -1.331) 1.522 1.558 ( 3.667 6.351 17.851) 19.299 1.647 ( 0.654 1.133 -4.242) 4.439 1.848 ( -0.548 -0.949 4.347) 4.483 1.974 ( 1.362 2.358 17.964) 18.169 2.108 ( 2.095 3.628 11.677) 12.406 2.358 ( -4.353 -7.539 3.889) 9.535 2.493 ( -1.576 -2.730 -4.640) 5.610 2.742 ( 3.846 6.662 -3.130) 8.305 2.865 ( -0.284 -0.493 -3.718) 3.761 2.939 ( -1.545 -2.677 -4.204) 5.218 3.299 ( 3.366 5.830 -0.751) 6.774 3.400 ( 5.537 9.590 9.055) 14.304 3.533 ( 3.658 6.336 -7.701) 10.623 3.718 ( 0.138 0.239 1.977) 1.997 3.779 ( 0.754 1.306 -10.195) 10.306 3.810 ( -0.496 -0.860 -7.764) 7.827 3.974 ( -0.624 -1.081 -0.142) 1.256 4.186 ( -1.361 -2.358 -5.828) 6.433 4.297 ( 2.942 5.096 -4.629) 7.486 4.523 ( -6.385 -11.060 2.430) 13.000 4.628 ( -1.797 -3.112 -1.537) 3.909 4.924 ( -1.462 -2.532 -4.118) 5.050 5.117 ( 1.466 2.539 -2.273) 3.710 5.202 ( -1.348 -2.335 3.898) 4.740 5.329 ( -1.700 -2.945 -0.386) 3.422 5.435 ( -2.681 -4.644 3.685) 6.507 5.665 ( 1.444 2.502 4.556) 5.395 5.794 ( -3.019 -5.229 8.896) 10.751 5.908 ( -0.619 -1.073 5.509) 5.646 5.974 ( -3.987 -6.905 -0.601) 7.996 6.378 ( -1.825 -3.161 -3.492) 5.051 6.566 ( -1.766 -3.060 4.786) 5.949 7.295 ( -0.922 -1.596 2.604) 3.190 7.528 ( 2.198 3.806 -7.985) 9.115 7.627 ( 3.227 5.589 -1.366) 6.597 7.805 ( -0.200 -0.347 1.018) 1.094 7.900 ( -2.131 -3.690 0.233) 4.268 7.957 ( -0.946 -1.638 -1.809) 2.617 8.071 ( -0.853 -1.477 -0.097) 1.709 8.243 ( -0.669 -1.159 -1.337) 1.892 8.428 ( -0.538 -0.933 -5.617) 5.719 8.776 ( 3.784 6.555 0.527) 7.587 8.857 ( 3.456 5.985 -1.509) 7.074 10.402 ( 1.086 1.880 1.993) 2.947 10.674 ( 0.226 0.392 -4.926) 4.946 10.909 ( 6.718 11.636 1.805) 13.557 11.035 ( 2.600 4.504 -1.567) 5.431 11.327 ( 1.768 3.062 5.163) 6.258 11.485 ( 5.568 9.645 7.906) 13.658 11.742 ( -1.228 -2.127 0.537) 2.514 11.770 ( -0.790 -1.369 -0.555) 1.675 11.892 ( -1.962 -3.399 -0.101) 3.926 11.904 ( -1.244 -2.154 -0.504) 2.538 12.006 ( 0.306 0.530 -2.415) 2.491 12.217 ( 1.048 1.814 -2.525) 3.281 12.403 ( -2.265 -3.923 0.382) 4.546 12.880 ( -3.623 -6.275 -8.223) 10.960 14.240 ( -5.146 -8.913 7.666) 12.833 14.697 ( -1.693 -2.932 -3.807) 5.094 17.272 ( -0.426 -0.737 3.240) 3.350 17.429 ( 0.680 1.177 3.524) 3.777 17.564 ( 0.391 0.677 -3.358) 3.448 17.834 ( 0.940 1.628 -6.002) 6.290 20.190 ( -0.417 -0.722 0.224) 0.863 20.213 ( -0.161 -0.279 -0.301) 0.441 21.934 ( 1.721 2.981 2.094) 4.029 22.117 ( 1.828 3.167 -1.950) 4.144 22.829 ( 4.915 8.514 10.034) 14.047 23.575 ( -0.849 -1.471 -5.478) 5.735 23.987 ( -3.698 -6.405 2.003) 7.662 24.442 ( 1.947 3.372 2.215) 4.480 24.493 ( -0.279 -0.483 3.194) 3.243 24.608 ( 3.132 5.425 -16.266) 17.431 24.702 ( 2.307 3.997 2.478) 5.238 25.118 ( 5.872 10.170 1.830) 11.885 25.227 ( 2.970 5.144 -6.242) 8.617 25.508 ( 3.082 5.339 -8.955) 10.872 26.091 ( 1.470 2.547 6.464) 7.102 26.158 ( -8.793 -15.230 19.709) 26.414 26.332 ( -1.468 -2.543 4.514) 5.385 27.587 ( -11.742 -20.338 -11.432) 26.119 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -1.626 -2.568 14.136) 14.459 1.434 ( -0.528 0.965 -3.506) 3.675 1.487 ( 2.460 4.028 3.537) 5.898 1.642 ( 1.790 2.009 15.257) 15.493 1.671 ( 2.399 -1.382 2.161) 3.512 1.814 ( -4.746 4.599 10.155) 12.116 2.015 ( 0.827 1.018 19.924) 19.967 2.177 ( 0.492 3.804 6.104) 7.209 2.243 ( -0.287 -2.826 3.458) 4.475 2.371 ( -8.121 -3.075 4.196) 9.644 2.731 ( 1.837 -11.653 -1.810) 11.935 2.854 ( -2.117 9.258 -1.906) 9.686 3.126 ( 10.817 5.238 -9.259) 15.171 3.329 ( 1.481 -0.881 -0.703) 1.861 3.513 ( 0.470 -4.206 -6.659) 7.890 3.672 ( 0.578 8.257 -0.422) 8.288 3.713 ( -3.175 2.169 -4.967) 6.281 3.764 ( 0.899 -0.407 -6.743) 6.815 3.839 ( -0.069 4.202 -14.022) 14.638 3.969 ( 2.028 -1.194 1.875) 3.009 4.112 ( 3.558 -4.782 -2.817) 6.593 4.281 ( -7.906 -11.487 4.983) 14.808 4.449 ( 4.170 5.575 -9.664) 11.911 4.604 ( -2.056 2.970 -1.425) 3.884 4.894 ( 0.300 -1.993 -0.287) 2.035 5.140 ( 0.671 0.069 3.446) 3.512 5.198 ( -0.826 2.825 -2.490) 3.855 5.285 ( -1.016 -2.277 1.830) 3.093 5.308 ( -3.655 -5.492 2.546) 7.071 5.666 ( -1.654 -0.362 7.510) 7.699 5.735 ( 0.421 -1.010 8.890) 8.957 5.885 ( -1.542 1.101 3.420) 3.910 5.923 ( 1.429 -3.116 0.655) 3.490 6.334 ( 0.818 -3.905 -3.363) 5.219 6.533 ( -0.497 -0.606 3.998) 4.074 7.284 ( 0.645 -0.893 5.193) 5.309 7.567 ( -1.690 3.964 -2.963) 5.230 7.719 ( 1.485 2.515 -0.090) 2.922 7.810 ( 0.717 1.336 -0.377) 1.563 7.853 ( 0.032 -1.966 -3.355) 3.889 7.936 ( -0.457 -0.494 -2.163) 2.265 8.037 ( -2.109 0.299 -0.745) 2.256 8.216 ( 0.942 -3.714 -1.937) 4.293 8.392 ( -1.395 -0.875 -6.535) 6.740 8.867 ( 0.519 4.175 0.652) 4.257 8.953 ( 2.408 1.888 -1.670) 3.486 10.426 ( 0.571 0.269 2.818) 2.888 10.672 ( 0.776 -1.811 -2.862) 3.475 11.055 ( 1.191 4.349 1.158) 4.655 11.135 ( 2.949 3.764 -1.968) 5.171 11.364 ( -0.604 2.863 5.283) 6.039 11.617 ( -0.630 5.499 1.574) 5.754 11.731 ( -0.787 4.619 4.382) 6.415 11.747 ( -0.380 -0.561 -0.601) 0.905 11.845 ( -0.252 -2.112 0.151) 2.132 11.874 ( -0.534 -0.762 -0.867) 1.272 12.025 ( 1.240 0.422 -0.469) 1.391 12.185 ( 0.448 -8.236 1.167) 8.331 12.382 ( 0.525 1.104 -4.248) 4.420 12.778 ( -1.734 -4.019 -10.191) 11.091 14.112 ( -0.876 -5.911 9.822) 11.497 14.665 ( -1.678 1.579 -4.286) 4.866 17.263 ( 0.532 -1.358 3.505) 3.796 17.436 ( -0.305 0.458 3.681) 3.722 17.577 ( -0.168 1.240 -3.272) 3.503 17.859 ( 0.476 0.653 -5.797) 5.853 20.180 ( -0.058 -0.484 0.291) 0.568 20.210 ( -0.132 0.016 -0.369) 0.393 21.978 ( -0.043 2.744 2.284) 3.570 22.168 ( 0.195 2.918 -1.939) 3.509 22.931 ( 2.400 0.619 9.920) 10.225 23.547 ( 0.140 -2.311 -4.002) 4.624 23.900 ( -0.896 -3.206 3.894) 5.123 24.485 ( 0.480 -0.816 3.788) 3.905 24.493 ( 0.438 1.807 2.904) 3.448 24.684 ( 0.803 3.033 -15.628) 15.939 24.753 ( -0.562 3.385 3.892) 5.188 25.293 ( -0.140 8.777 -4.425) 9.830 25.321 ( 2.510 8.008 -0.506) 8.407 25.585 ( 3.913 -2.324 -10.127) 11.103 25.884 ( -5.849 -10.234 18.554) 21.981 26.135 ( 1.143 0.628 6.592) 6.720 26.317 ( 1.039 -1.998 1.992) 3.007 27.290 ( -4.796 -9.464 -12.953) 16.743 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -0.000 -0.000 14.988) 14.988 1.410 ( -0.000 -0.000 -2.739) 2.739 1.562 ( -0.000 -0.000 0.235) 0.235 1.655 ( -0.000 -0.000 24.984) 24.984 1.658 ( -0.000 -0.000 -8.656) 8.656 1.898 ( -0.000 -0.000 16.710) 16.710 2.024 ( -0.000 -0.000 23.650) 23.650 2.178 ( -0.000 -0.000 2.520) 2.520 2.230 ( -0.000 -0.000 -1.025) 1.025 2.411 ( -0.000 -0.000 4.873) 4.873 2.495 ( -0.000 -0.000 4.557) 4.557 3.049 ( -0.000 -0.000 -6.463) 6.463 3.204 ( -0.000 -0.000 -11.806) 11.806 3.316 ( -0.000 -0.000 2.105) 2.105 3.345 ( 0.000 0.000 -11.723) 11.723 3.732 ( -0.000 -0.000 4.270) 4.270 3.764 ( -0.000 -0.000 -15.661) 15.661 3.793 ( -0.000 -0.000 -16.550) 16.550 3.940 ( -0.000 -0.000 8.713) 8.713 3.998 ( -0.000 -0.000 -4.372) 4.372 4.052 ( 0.000 0.000 9.404) 9.404 4.071 ( -0.000 -0.000 -4.196) 4.196 4.495 ( -0.000 -0.000 -10.685) 10.685 4.693 ( -0.000 -0.000 -9.053) 9.053 4.845 ( -0.000 -0.000 8.315) 8.315 5.136 ( -0.000 -0.000 3.223) 3.223 5.204 ( -0.000 -0.000 10.189) 10.189 5.247 ( -0.000 -0.000 -7.169) 7.169 5.283 ( -0.000 -0.000 -1.123) 1.123 5.662 ( -0.000 -0.000 6.140) 6.140 5.724 ( -0.000 -0.000 13.342) 13.342 5.893 ( -0.000 -0.000 -0.782) 0.782 5.901 ( -0.000 -0.000 1.687) 1.687 6.296 ( -0.000 -0.000 -3.039) 3.039 6.524 ( -0.000 -0.000 1.369) 1.369 7.283 ( -0.000 -0.000 6.940) 6.940 7.599 ( -0.000 -0.000 5.310) 5.310 7.722 ( -0.000 -0.000 2.208) 2.208 7.804 ( -0.000 -0.000 -11.442) 11.442 7.888 ( -0.000 -0.000 -1.361) 1.361 7.931 ( -0.000 -0.000 -1.958) 1.958 8.055 ( 0.000 0.000 -0.343) 0.343 8.156 ( -0.000 -0.000 -2.584) 2.584 8.376 ( -0.000 -0.000 -7.959) 7.959 8.910 ( -0.000 -0.000 0.575) 0.575 8.975 ( -0.000 -0.000 -0.931) 0.931 10.428 ( -0.000 -0.000 3.196) 3.196 10.651 ( -0.000 -0.000 -1.372) 1.372 11.096 ( -0.000 -0.000 -0.909) 0.909 11.179 ( -0.000 -0.000 -2.873) 2.873 11.395 ( -0.000 -0.000 7.127) 7.127 11.624 ( -0.000 -0.000 -0.009) 0.009 11.737 ( -0.000 -0.000 -1.213) 1.213 11.823 ( -0.000 -0.000 -0.061) 0.061 11.866 ( -0.000 -0.000 -1.051) 1.051 11.894 ( -0.000 -0.000 9.557) 9.557 12.019 ( -0.000 -0.000 4.990) 4.990 12.043 ( -0.000 -0.000 -7.175) 7.175 12.399 ( -0.000 -0.000 -3.658) 3.658 12.733 ( -0.000 -0.000 -12.272) 12.272 14.053 ( -0.000 -0.000 11.386) 11.386 14.683 ( -0.000 -0.000 -4.951) 4.951 17.249 ( -0.000 -0.000 3.928) 3.928 17.439 ( -0.000 -0.000 4.018) 4.018 17.590 ( -0.000 -0.000 -3.737) 3.737 17.866 ( -0.000 -0.000 -5.820) 5.820 20.175 ( -0.000 -0.000 0.348) 0.348 20.210 ( -0.000 -0.000 -0.423) 0.423 22.008 ( -0.000 -0.000 2.447) 2.447 22.200 ( -0.000 -0.000 -1.873) 1.873 22.931 ( -0.000 -0.000 9.509) 9.509 23.520 ( -0.000 -0.000 -4.051) 4.051 23.870 ( -0.000 -0.000 4.920) 4.920 24.474 ( -0.000 -0.000 4.448) 4.448 24.515 ( -0.000 -0.000 2.767) 2.767 24.714 ( -0.000 -0.000 -16.131) 16.131 24.787 ( -0.000 -0.000 5.907) 5.907 25.414 ( -0.000 -0.000 -3.672) 3.672 25.433 ( -0.000 -0.000 -5.003) 5.003 25.528 ( -0.000 -0.000 -13.142) 13.142 25.751 ( -0.000 -0.000 21.943) 21.943 26.139 ( -0.000 -0.000 6.574) 6.574 26.299 ( -0.000 -0.000 2.962) 2.962 27.197 ( -0.000 -0.000 -13.363) 13.363 ======================= Grid point 182 (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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.000 0.000 26.554) 26.554 1.104 ( 0.000 0.000 26.554) 26.554 1.599 ( 0.000 0.000 -20.265) 20.265 1.599 ( -0.000 0.000 -20.265) 20.265 1.616 ( -0.000 0.000 6.557) 6.557 1.632 ( 0.000 0.000 1.623) 1.623 2.267 ( 0.000 0.000 37.387) 37.387 2.294 ( 0.000 0.000 16.928) 16.928 2.294 ( 0.000 0.000 16.928) 16.928 2.649 ( 0.000 0.000 -16.989) 16.989 2.649 ( 0.000 0.000 -16.989) 16.989 2.849 ( -0.000 0.000 12.762) 12.762 3.029 ( 0.000 0.000 -27.110) 27.110 3.139 ( 0.000 0.000 7.470) 7.470 3.139 ( 0.000 0.000 7.470) 7.470 3.172 ( 0.000 -0.000 -23.410) 23.410 3.241 ( 0.000 0.000 0.115) 0.115 3.241 ( 0.000 -0.000 0.115) 0.115 3.931 ( 0.000 0.000 2.549) 2.549 3.931 ( 0.000 0.000 2.549) 2.549 4.080 ( 0.000 0.000 -9.569) 9.569 4.080 ( 0.000 -0.000 -9.569) 9.569 5.020 ( 0.000 0.000 6.074) 6.074 5.020 ( 0.000 -0.000 6.074) 6.074 5.076 ( 0.000 0.000 7.685) 7.685 5.116 ( 0.000 0.000 -2.864) 2.864 5.116 ( 0.000 0.000 -2.864) 2.864 5.233 ( 0.000 0.000 -7.126) 7.126 6.120 ( 0.000 0.000 11.387) 11.387 6.120 ( 0.000 0.000 11.387) 11.387 6.223 ( -0.000 0.000 11.783) 11.783 6.353 ( 0.000 0.000 -10.177) 10.177 6.353 ( 0.000 0.000 -10.177) 10.177 6.425 ( -0.000 -0.000 -7.475) 7.475 7.482 ( 0.000 0.000 -1.055) 1.055 7.482 ( 0.000 0.000 -1.055) 1.055 7.495 ( 0.000 0.000 -0.074) 0.074 7.501 ( 0.000 0.000 -3.124) 3.124 7.501 ( 0.000 0.000 -3.124) 3.124 7.502 ( 0.000 -0.000 -0.870) 0.870 8.131 ( 0.000 0.000 0.404) 0.404 8.137 ( 0.000 0.000 -0.100) 0.100 8.261 ( 0.000 0.000 4.432) 4.432 8.261 ( 0.000 0.000 4.432) 4.432 8.326 ( 0.000 0.000 -1.569) 1.569 8.326 ( 0.000 0.000 -1.569) 1.569 10.175 ( 0.000 0.000 6.059) 6.059 10.175 ( 0.000 0.000 6.059) 6.059 10.332 ( 0.000 0.000 -9.089) 9.089 10.332 ( 0.000 0.000 -9.089) 9.089 11.456 ( 0.000 0.000 15.263) 15.263 11.456 ( 0.000 0.000 15.263) 15.263 11.745 ( 0.000 0.000 -12.426) 12.426 11.745 ( 0.000 0.000 -12.426) 12.426 11.787 ( 0.000 -0.000 0.104) 0.104 11.790 ( -0.000 0.000 -0.173) 0.173 12.063 ( 0.000 0.000 1.912) 1.912 12.107 ( 0.000 0.000 -2.187) 2.187 12.850 ( -0.000 0.000 9.175) 9.175 13.048 ( -0.000 0.000 -9.527) 9.527 14.978 ( 0.000 0.000 4.908) 4.908 15.076 ( 0.000 0.000 -4.313) 4.313 17.362 ( 0.000 -0.000 5.562) 5.562 17.362 ( 0.000 0.000 5.562) 5.562 17.478 ( 0.000 0.000 -5.406) 5.406 17.478 ( 0.000 0.000 -5.406) 5.406 20.241 ( 0.000 0.000 0.175) 0.175 20.245 ( 0.000 0.000 -0.171) 0.171 21.845 ( 0.000 0.000 4.373) 4.373 21.845 ( 0.000 0.000 4.373) 4.373 21.940 ( 0.000 0.000 -4.591) 4.591 21.940 ( 0.000 0.000 -4.591) 4.591 24.275 ( 0.000 0.000 2.845) 2.845 24.275 ( 0.000 0.000 2.845) 2.845 24.342 ( 0.000 0.000 -3.477) 3.477 24.342 ( 0.000 0.000 -3.477) 3.477 24.753 ( 0.000 0.000 9.196) 9.196 24.753 ( 0.000 0.000 9.196) 9.196 24.937 ( 0.000 0.000 -8.155) 8.155 24.937 ( 0.000 0.000 -8.155) 8.155 26.007 ( 0.000 0.000 7.466) 7.466 26.167 ( -0.000 0.000 -7.583) 7.583 28.862 ( 0.000 0.000 3.555) 3.555 28.936 ( 0.000 0.000 -3.394) 3.394 ======================= Grid point 183 (26/36) ======================= q-point: ( 0.11 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 2.646 1.528 18.614) 18.864 1.172 ( 5.597 3.231 22.053) 22.980 1.472 ( -7.410 -4.278 -13.781) 16.221 1.553 ( -2.680 -1.548 -9.728) 10.208 1.675 ( 2.223 1.283 -3.149) 4.063 1.677 ( 1.634 0.944 -2.175) 2.880 2.299 ( 3.547 2.048 25.441) 25.769 2.332 ( 2.978 1.720 16.832) 17.180 2.363 ( 4.888 2.822 29.845) 30.374 2.655 ( -0.384 -0.222 -15.744) 15.750 2.678 ( 2.653 1.532 -16.128) 16.417 2.807 ( -2.969 -1.714 8.461) 9.129 2.955 ( -6.691 -3.863 -3.503) 8.482 3.109 ( -2.035 -1.175 10.202) 10.469 3.127 ( 4.241 2.448 -30.868) 31.254 3.172 ( -0.665 -0.384 -1.755) 1.916 3.276 ( 2.939 1.697 -1.680) 3.787 3.365 ( 6.588 3.804 -9.136) 11.889 3.957 ( 2.028 1.171 4.470) 5.047 3.969 ( 2.148 1.240 2.584) 3.582 4.112 ( 2.575 1.486 -6.594) 7.233 4.130 ( 3.889 2.246 -7.337) 8.602 4.909 ( -6.671 -3.851 5.928) 9.720 4.984 ( -3.486 -2.013 0.996) 4.147 5.041 ( -2.165 -1.250 1.413) 2.872 5.047 ( -3.926 -2.267 -1.601) 4.808 5.235 ( 6.329 3.654 2.511) 7.728 5.319 ( 5.636 3.254 -5.061) 8.244 5.985 ( -13.822 -7.980 10.059) 18.866 6.052 ( -10.617 -6.130 6.522) 13.887 6.159 ( -1.421 -0.821 7.674) 7.848 6.206 ( -9.754 -5.631 5.050) 12.343 6.332 ( -3.244 -1.873 -10.121) 10.792 6.361 ( -0.107 -0.062 -8.820) 8.821 7.170 ( -13.788 -7.961 0.846) 15.944 7.234 ( -9.249 -5.340 -5.551) 12.036 7.474 ( -1.174 -0.678 -0.784) 1.566 7.484 ( -0.578 -0.334 -1.883) 1.998 7.760 ( 8.423 4.863 -0.423) 9.736 7.768 ( 9.354 5.401 -1.175) 10.865 8.082 ( -0.811 -0.468 2.377) 2.555 8.099 ( -2.207 -1.274 0.350) 2.572 8.265 ( 0.003 0.002 4.628) 4.628 8.310 ( 2.058 1.188 2.292) 3.301 8.369 ( 5.181 2.991 0.009) 5.983 8.446 ( 6.749 3.896 -5.921) 9.787 10.234 ( 4.331 2.501 4.382) 6.649 10.269 ( 7.523 4.344 5.563) 10.315 10.382 ( 4.684 2.704 -7.745) 9.447 10.439 ( 8.906 5.142 -8.906) 13.604 11.471 ( 0.884 0.511 14.462) 14.498 11.481 ( 1.525 0.881 14.246) 14.354 11.747 ( 0.826 0.477 -6.988) 7.052 11.777 ( 2.736 1.580 -11.115) 11.555 11.795 ( 0.897 0.518 -0.384) 1.104 11.822 ( 2.108 1.217 -4.873) 5.447 12.048 ( -1.407 -0.813 1.690) 2.344 12.086 ( -1.816 -1.048 -1.944) 2.859 12.805 ( -3.734 -2.156 9.460) 10.396 13.008 ( -3.516 -2.030 -9.721) 10.535 14.885 ( -7.636 -4.409 5.103) 10.187 14.987 ( -7.160 -4.134 -4.516) 9.421 17.374 ( 0.497 0.287 4.330) 4.368 17.381 ( 1.616 0.933 5.679) 5.978 17.478 ( 0.038 0.022 -4.706) 4.707 17.516 ( 3.291 1.900 -6.633) 7.644 20.234 ( -0.562 -0.324 0.178) 0.673 20.238 ( -0.541 -0.312 -0.184) 0.651 21.864 ( 1.126 0.650 3.616) 3.843 21.937 ( 1.424 0.822 -2.675) 3.139 22.093 ( 18.797 10.852 6.892) 22.772 22.314 ( 29.006 16.747 -15.197) 36.779 24.258 ( -1.469 -0.848 1.827) 2.493 24.283 ( -0.739 -0.426 1.656) 1.862 24.326 ( -0.002 -0.001 -1.651) 1.651 24.368 ( 2.344 1.353 -3.543) 4.458 24.750 ( -0.228 -0.131 9.452) 9.455 24.794 ( 3.728 2.153 9.222) 10.178 24.939 ( 0.171 0.099 -8.360) 8.363 24.983 ( 4.131 2.385 -8.545) 9.787 26.033 ( 2.217 1.280 7.077) 7.526 26.183 ( 1.323 0.764 -7.022) 7.187 28.475 ( -30.750 -17.753 15.490) 38.738 28.698 ( -20.138 -11.627 -7.675) 24.488 ======================= Grid point 184 (27/36) ======================= q-point: ( 0.22 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 7.559 4.364 3.638) 9.456 1.286 ( 0.622 0.359 7.803) 7.836 1.372 ( 2.635 1.521 -3.068) 4.320 1.474 ( -3.950 -2.281 -2.347) 5.130 1.714 ( 2.573 1.485 -0.500) 3.012 1.725 ( 3.279 1.893 -1.099) 3.942 2.340 ( -1.640 -0.947 14.057) 14.184 2.398 ( 1.906 1.100 17.459) 17.597 2.489 ( 5.958 3.440 26.591) 27.466 2.573 ( -6.495 -3.750 -8.041) 10.996 2.736 ( -0.042 -0.024 1.444) 1.444 2.812 ( 6.469 3.735 -5.008) 8.994 2.878 ( 0.416 0.240 -7.531) 7.546 3.088 ( 0.997 0.576 8.388) 8.467 3.148 ( -1.035 -0.597 -6.513) 6.621 3.242 ( 4.539 2.621 -22.921) 23.512 3.363 ( 4.937 2.851 -0.677) 5.741 3.506 ( 6.709 3.873 -12.594) 14.786 3.971 ( -2.247 -1.297 3.253) 4.160 3.988 ( -0.925 -0.534 1.335) 1.710 4.185 ( 3.869 2.234 0.520) 4.497 4.198 ( 1.349 0.779 -0.114) 1.562 4.765 ( -6.138 -3.544 4.196) 8.236 4.856 ( -7.962 -4.597 -4.056) 10.049 4.978 ( -3.357 -1.938 -1.019) 4.008 4.982 ( -1.976 -1.141 -1.115) 2.539 5.355 ( 3.854 2.225 3.660) 5.762 5.432 ( 3.052 1.762 -3.728) 5.130 5.667 ( -11.876 -6.856 4.730) 14.506 5.714 ( -12.331 -7.119 1.260) 14.294 6.107 ( -4.218 -2.436 6.142) 7.839 6.114 ( -3.116 -1.799 10.908) 11.486 6.217 ( -6.250 -3.608 -3.202) 7.895 6.351 ( -0.541 -0.312 -9.279) 9.300 6.931 ( -6.986 -4.034 6.930) 10.635 7.126 ( -0.681 -0.393 -11.507) 11.533 7.443 ( -1.394 -0.805 0.917) 1.853 7.472 ( -0.356 -0.205 -2.206) 2.244 7.831 ( -0.381 -0.220 1.714) 1.769 7.879 ( 0.920 0.531 -2.683) 2.885 8.061 ( -1.137 -0.657 2.011) 2.402 8.106 ( 0.231 0.134 -1.761) 1.781 8.274 ( 1.060 0.612 4.025) 4.207 8.332 ( 0.405 0.234 -0.826) 0.950 8.533 ( 8.372 4.833 1.228) 9.745 8.592 ( 7.151 4.128 -4.649) 9.475 10.338 ( 4.768 2.753 3.459) 6.502 10.426 ( 5.665 3.271 -2.947) 7.174 10.566 ( 11.682 6.744 1.388) 13.560 10.676 ( 11.697 6.753 -7.269) 15.338 11.474 ( -0.739 -0.427 10.878) 10.911 11.499 ( 0.096 0.055 9.538) 9.538 11.773 ( 0.759 0.438 -0.885) 1.246 11.789 ( -0.541 -0.312 -0.564) 0.842 11.876 ( 3.148 1.817 -5.319) 6.442 11.894 ( 6.329 3.654 -7.895) 10.758 12.003 ( -2.477 -1.430 0.823) 2.976 12.029 ( -3.216 -1.857 -1.515) 4.010 12.702 ( -5.346 -3.087 9.055) 10.959 12.902 ( -5.763 -3.328 -9.866) 11.901 14.685 ( -9.476 -5.471 5.824) 12.395 14.801 ( -8.924 -5.152 -5.217) 11.550 17.378 ( 0.066 0.038 3.318) 3.319 17.415 ( 0.837 0.483 3.328) 3.466 17.491 ( 1.493 0.862 -0.745) 1.878 17.601 ( 3.842 2.218 -8.013) 9.159 20.220 ( -0.704 -0.406 0.184) 0.833 20.224 ( -0.706 -0.407 -0.213) 0.842 21.896 ( 1.782 1.029 3.356) 3.937 21.969 ( 1.708 0.986 -3.428) 3.955 22.586 ( 22.890 13.215 14.165) 29.987 22.959 ( 25.289 14.601 -22.308) 36.747 24.210 ( -4.608 -2.661 0.035) 5.321 24.224 ( -1.031 -0.595 -2.164) 2.470 24.377 ( 3.508 2.025 2.301) 4.659 24.439 ( 3.833 2.213 -3.292) 5.516 24.747 ( -0.051 -0.029 9.611) 9.611 24.917 ( 6.428 3.711 6.369) 9.780 24.948 ( 1.417 0.818 -6.380) 6.587 25.116 ( 7.698 4.444 -9.348) 12.899 26.097 ( 3.381 1.952 6.133) 7.270 26.219 ( 1.834 1.059 -5.453) 5.850 27.713 ( -34.772 -20.076 26.991) 48.381 28.133 ( -28.864 -16.665 -15.038) 36.565 ======================= Grid point 185 (28/36) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -5.366 -3.098 4.913) 7.908 1.274 ( 0.307 0.177 1.155) 1.208 1.485 ( 3.822 2.207 -1.460) 4.649 1.502 ( 6.386 3.687 -1.481) 7.521 1.824 ( 7.079 4.087 3.666) 8.959 1.829 ( 5.872 3.390 1.965) 7.060 2.255 ( -4.426 -2.556 11.447) 12.536 2.312 ( -8.240 -4.757 4.202) 10.401 2.534 ( 2.823 1.630 12.816) 13.224 2.613 ( 3.546 2.047 11.884) 12.569 2.747 ( 3.666 2.116 10.004) 10.862 2.913 ( 1.216 0.702 -3.599) 3.863 2.969 ( 6.003 3.466 -5.234) 8.686 3.132 ( 0.120 0.069 -10.624) 10.625 3.161 ( 4.618 2.666 -2.674) 5.965 3.311 ( 1.944 1.123 -17.536) 17.679 3.486 ( 4.922 2.842 2.259) 6.116 3.618 ( -0.839 -0.484 -9.393) 9.443 3.894 ( 0.243 0.140 -1.361) 1.389 3.917 ( -4.482 -2.588 -1.007) 5.273 4.187 ( -2.093 -1.208 5.529) 6.034 4.262 ( 2.553 1.474 -0.852) 3.068 4.626 ( -6.917 -3.994 0.254) 7.991 4.650 ( -9.628 -5.559 -2.252) 11.343 4.916 ( -1.589 -0.917 -0.956) 2.069 4.957 ( -0.401 -0.231 -3.408) 3.439 5.364 ( -2.661 -1.536 2.715) 4.100 5.378 ( -5.036 -2.908 0.570) 5.843 5.540 ( -0.465 -0.268 5.475) 5.501 5.642 ( 2.202 1.271 -3.039) 3.962 5.982 ( -5.937 -3.428 3.795) 7.836 5.992 ( -6.588 -3.804 4.632) 8.906 6.137 ( -1.278 -0.738 6.720) 6.880 6.342 ( -0.269 -0.155 -9.712) 9.716 6.862 ( -0.062 -0.036 14.508) 14.508 7.163 ( 2.823 1.630 -13.713) 14.095 7.425 ( -0.035 -0.020 1.963) 1.963 7.470 ( 0.148 0.086 -2.804) 2.810 7.806 ( -1.351 -0.780 0.782) 1.745 7.857 ( -1.858 -1.073 -3.777) 4.344 8.031 ( -1.699 -0.981 0.864) 2.144 8.059 ( -3.543 -2.046 -1.047) 4.223 8.288 ( -0.082 -0.048 2.009) 2.011 8.335 ( -0.059 -0.034 -1.561) 1.562 8.705 ( 6.626 3.826 1.664) 7.830 8.759 ( 7.139 4.122 -3.829) 9.089 10.434 ( 3.636 2.099 3.682) 5.585 10.530 ( 3.754 2.167 -5.306) 6.851 10.843 ( 12.384 7.150 3.221) 14.658 10.931 ( 10.782 6.225 -4.996) 13.415 11.439 ( -2.458 -1.419 8.227) 8.702 11.489 ( -0.982 -0.567 4.257) 4.405 11.766 ( -1.153 -0.666 -0.265) 1.357 11.767 ( -1.275 -0.736 -0.244) 1.493 11.930 ( -2.972 -1.716 0.563) 3.477 11.944 ( -1.885 -1.088 0.372) 2.209 11.974 ( 3.079 1.777 -1.353) 3.803 12.055 ( 6.811 3.933 -7.451) 10.834 12.578 ( -5.605 -3.236 7.960) 10.259 12.765 ( -6.303 -3.639 -9.626) 12.068 14.499 ( -6.921 -3.996 6.365) 10.217 14.618 ( -7.120 -4.111 -5.005) 9.625 17.381 ( 0.152 0.088 2.404) 2.410 17.414 ( -0.533 -0.308 0.517) 0.804 17.540 ( 2.396 1.383 3.428) 4.405 17.673 ( 2.570 1.484 -8.038) 8.568 20.205 ( -0.569 -0.329 0.153) 0.675 20.209 ( -0.607 -0.350 -0.194) 0.727 21.938 ( 1.801 1.040 3.318) 3.916 22.010 ( 1.863 1.076 -3.493) 4.102 23.019 ( 15.134 8.737 15.959) 23.666 23.356 ( 10.659 6.154 -15.392) 19.708 24.111 ( -3.736 -2.157 3.313) 5.439 24.234 ( 2.038 1.177 -9.537) 9.824 24.459 ( 3.495 2.018 3.275) 5.197 24.525 ( 3.634 2.098 -2.688) 4.984 24.747 ( 0.052 0.030 9.362) 9.363 24.947 ( 0.220 0.127 -9.353) 9.357 25.119 ( 9.612 5.549 7.469) 13.378 25.306 ( 8.826 5.096 -9.842) 14.168 26.178 ( 4.001 2.310 5.038) 6.835 26.260 ( 1.899 1.096 -2.655) 3.443 27.018 ( -27.143 -15.671 27.203) 41.501 27.506 ( -26.250 -15.155 -19.694) 36.147 ======================= Grid point 186 (29/36) ======================= q-point: ( 0.44 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -3.241 -1.871 8.784) 9.548 1.283 ( 0.172 0.099 -4.542) 4.547 1.537 ( 0.984 0.568 3.680) 3.852 1.621 ( 3.429 1.980 -3.404) 5.222 1.960 ( 3.742 2.160 5.443) 6.949 1.964 ( 5.729 3.308 6.084) 8.987 2.142 ( -6.339 -3.660 4.367) 8.523 2.183 ( -1.740 -1.005 7.870) 8.122 2.615 ( 3.513 2.028 17.228) 17.699 2.617 ( -0.899 -0.519 18.048) 18.078 2.889 ( -2.692 -1.554 9.843) 10.323 2.916 ( 7.022 4.054 4.519) 9.283 3.085 ( 5.430 3.135 -8.743) 10.759 3.180 ( 3.725 2.151 -16.446) 16.999 3.248 ( 3.067 1.771 -12.168) 12.673 3.335 ( -0.034 -0.020 -13.212) 13.212 3.443 ( -8.704 -5.025 -5.058) 11.252 3.464 ( -7.286 -4.207 -10.178) 13.205 3.925 ( 5.882 3.396 4.698) 8.258 4.037 ( 8.198 4.733 -6.950) 11.744 4.100 ( -5.765 -3.328 7.582) 10.090 4.268 ( -2.592 -1.496 -7.163) 7.763 4.483 ( -4.215 -2.434 -0.719) 4.920 4.489 ( -3.938 -2.274 -0.015) 4.547 4.907 ( 0.174 0.100 0.447) 0.490 4.957 ( 0.162 0.094 -3.154) 3.160 5.299 ( -1.952 -1.127 2.213) 3.159 5.309 ( -1.576 -0.910 2.365) 2.984 5.547 ( 0.287 0.166 7.376) 7.383 5.682 ( 0.944 0.545 -4.413) 4.545 5.888 ( -2.165 -1.250 3.266) 4.113 5.890 ( -2.299 -1.327 4.152) 4.928 6.124 ( -0.153 -0.088 8.911) 8.913 6.339 ( -0.025 -0.015 -9.719) 9.719 6.881 ( 0.944 0.545 18.680) 18.711 7.211 ( 1.136 0.656 -11.778) 11.851 7.441 ( 1.000 0.577 -0.269) 1.185 7.474 ( 0.109 0.063 -3.278) 3.280 7.781 ( -0.733 -0.423 -0.191) 0.868 7.824 ( -0.863 -0.498 -3.949) 4.072 7.988 ( -2.133 -1.231 -0.051) 2.463 7.996 ( -1.046 -0.604 -1.270) 1.753 8.280 ( -0.359 -0.208 2.129) 2.170 8.332 ( -0.114 -0.066 -2.033) 2.037 8.808 ( 2.454 1.417 2.353) 3.683 8.875 ( 2.848 1.644 -4.327) 5.435 10.491 ( 1.392 0.804 3.850) 4.172 10.587 ( 1.361 0.786 -5.472) 5.693 11.077 ( 7.524 4.344 1.696) 8.852 11.121 ( 5.333 3.079 -2.619) 6.692 11.368 ( -3.447 -1.990 8.397) 9.292 11.460 ( -1.249 -0.721 0.408) 1.499 11.739 ( -0.906 -0.523 -0.201) 1.065 11.742 ( -0.724 -0.418 -0.211) 0.862 11.875 ( -1.482 -0.856 0.108) 1.714 11.888 ( -1.573 -0.908 -0.798) 1.984 12.063 ( 2.935 1.695 3.287) 4.721 12.183 ( 3.816 2.203 -7.538) 8.731 12.472 ( -3.183 -1.838 6.942) 7.855 12.646 ( -3.593 -2.074 -9.329) 10.210 14.393 ( -2.472 -1.427 6.412) 7.019 14.505 ( -2.725 -1.573 -4.301) 5.329 17.384 ( 0.088 0.051 1.630) 1.634 17.404 ( -0.299 -0.173 0.416) 0.541 17.579 ( 0.991 0.572 4.258) 4.409 17.711 ( 0.883 0.510 -7.622) 7.690 20.196 ( -0.220 -0.127 0.113) 0.277 20.199 ( -0.241 -0.139 -0.163) 0.322 21.968 ( 0.783 0.452 3.390) 3.508 22.043 ( 0.855 0.493 -3.613) 3.745 23.237 ( 4.696 2.711 14.232) 15.230 23.479 ( 1.945 1.123 -8.531) 8.822 24.058 ( -1.088 -0.628 7.239) 7.347 24.287 ( 1.737 1.003 -14.562) 14.699 24.517 ( 1.486 0.858 3.830) 4.197 24.586 ( 1.534 0.886 -2.176) 2.806 24.748 ( 0.016 0.009 9.082) 9.082 24.950 ( 0.071 0.041 -9.893) 9.894 25.306 ( 5.702 3.292 5.466) 8.557 25.465 ( 4.457 2.573 -9.456) 10.766 26.269 ( 3.433 1.982 4.809) 6.232 26.314 ( 3.431 1.981 2.973) 4.954 26.547 ( -14.329 -8.273 22.211) 27.696 27.048 ( -12.793 -7.386 -22.521) 26.934 ======================= Grid point 192 (30/36) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 2.333 4.040 9.494) 10.578 1.288 ( 5.230 9.059 11.920) 15.859 1.388 ( -1.994 -3.453 -9.648) 10.439 1.496 ( -1.948 -3.374 -5.356) 6.623 1.642 ( -0.125 -0.217 3.761) 3.770 1.753 ( 1.766 3.059 -5.816) 6.805 2.323 ( -0.137 -0.237 16.491) 16.494 2.411 ( 2.596 4.496 16.850) 17.631 2.453 ( 3.643 6.309 32.613) 33.417 2.647 ( -2.184 -3.783 -11.255) 12.073 2.708 ( 1.374 2.380 -12.311) 12.614 2.756 ( -1.011 -1.751 4.721) 5.135 2.914 ( 0.862 1.494 -7.041) 7.249 2.998 ( -3.292 -5.702 3.902) 7.653 3.198 ( 1.625 2.814 -17.462) 17.762 3.256 ( 2.826 4.895 5.448) 7.850 3.301 ( 2.115 3.663 -14.810) 15.402 3.481 ( 4.174 7.230 -10.130) 13.127 3.966 ( 0.578 1.002 5.181) 5.308 4.022 ( 1.028 1.780 1.760) 2.706 4.150 ( -0.508 -0.880 -0.603) 1.181 4.177 ( 2.334 4.042 -3.856) 6.054 4.799 ( -3.974 -6.883 5.388) 9.602 4.908 ( -3.753 -6.500 -4.449) 8.725 4.984 ( -0.972 -1.684 -0.012) 1.944 5.001 ( -2.208 -3.825 -0.732) 4.477 5.327 ( 2.857 4.948 3.982) 6.965 5.418 ( 3.422 5.928 -4.435) 8.155 5.744 ( -8.253 -14.295 5.591) 17.428 5.794 ( -9.679 -16.765 2.022) 19.463 6.107 ( -1.587 -2.749 9.632) 10.142 6.155 ( -1.252 -2.168 8.553) 8.912 6.264 ( -3.362 -5.823 -5.895) 8.942 6.343 ( -0.869 -1.505 -8.633) 8.807 6.969 ( -5.805 -10.055 5.057) 12.664 7.137 ( -1.853 -3.209 -11.021) 11.627 7.444 ( -0.823 -1.425 0.875) 1.863 7.478 ( -0.166 -0.287 -2.121) 2.147 7.840 ( 0.992 1.718 1.481) 2.476 7.874 ( 2.012 3.486 -1.850) 4.430 8.067 ( -0.890 -1.542 1.813) 2.541 8.104 ( 1.172 2.031 -1.305) 2.683 8.259 ( -0.092 -0.159 5.026) 5.030 8.334 ( 0.564 0.977 -1.283) 1.709 8.485 ( 4.745 8.219 1.145) 9.559 8.547 ( 3.664 6.345 -4.761) 8.738 10.308 ( 2.790 4.832 3.786) 6.743 10.399 ( 3.906 6.766 -1.720) 8.000 10.494 ( 5.749 9.958 -0.100) 11.498 10.607 ( 6.466 11.199 -7.811) 15.107 11.474 ( -0.209 -0.362 11.844) 11.851 11.509 ( 0.888 1.538 11.294) 11.433 11.765 ( 0.621 1.075 -2.343) 2.652 11.792 ( -0.060 -0.104 -1.180) 1.186 11.836 ( 1.788 3.098 -6.044) 7.023 11.877 ( 2.742 4.750 -8.120) 9.799 12.017 ( -1.365 -2.364 1.201) 2.982 12.047 ( -1.710 -2.962 -1.601) 3.776 12.732 ( -2.968 -5.141 9.275) 11.012 12.935 ( -3.089 -5.350 -9.881) 11.653 14.742 ( -5.537 -9.590 5.678) 12.444 14.855 ( -5.023 -8.700 -5.141) 11.285 17.371 ( -0.130 -0.226 4.426) 4.434 17.420 ( 1.409 2.441 4.257) 5.105 17.483 ( 0.235 0.407 -3.251) 3.284 17.573 ( 2.147 3.719 -7.544) 8.681 20.224 ( -0.411 -0.712 0.197) 0.846 20.228 ( -0.383 -0.664 -0.222) 0.798 21.889 ( 1.097 1.900 3.388) 4.036 21.962 ( 1.018 1.763 -3.366) 3.934 22.446 ( 13.344 23.112 12.761) 29.581 22.797 ( 16.258 28.160 -22.147) 39.343 24.224 ( -1.527 -2.645 -0.018) 3.054 24.242 ( -2.006 -3.475 -1.393) 4.248 24.356 ( 1.888 3.270 2.229) 4.385 24.419 ( 2.082 3.605 -3.350) 5.343 24.755 ( 0.401 0.695 9.642) 9.675 24.871 ( 3.445 5.967 8.648) 11.057 24.952 ( 0.700 1.213 -8.478) 8.593 25.065 ( 3.547 6.143 -9.088) 11.528 26.077 ( 1.810 3.134 6.418) 7.368 26.209 ( 1.015 1.757 -5.977) 6.312 27.921 ( -20.519 -35.540 25.221) 48.169 28.301 ( -16.044 -27.789 -13.225) 34.706 ======================= Grid point 193 (31/36) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.807 -3.101 4.829) 5.795 1.349 ( 1.034 0.703 -5.271) 5.418 1.433 ( -3.924 1.301 3.104) 5.170 1.531 ( 6.754 12.528 0.070) 14.232 1.692 ( 6.287 -0.877 5.449) 8.366 1.816 ( 2.974 4.583 -4.080) 6.819 2.289 ( -1.836 -2.616 13.926) 14.288 2.423 ( -5.192 -0.482 11.765) 12.869 2.521 ( -4.415 -1.441 7.532) 8.849 2.594 ( 4.228 6.732 11.174) 13.714 2.709 ( 1.720 -2.240 8.798) 9.240 2.836 ( 7.985 -0.284 -8.747) 11.847 2.901 ( -1.332 -3.090 2.289) 4.069 3.037 ( 6.113 4.366 -11.187) 13.476 3.212 ( 0.057 -0.565 -9.981) 9.997 3.323 ( -0.671 6.252 -13.998) 15.345 3.438 ( 6.034 6.576 1.151) 8.998 3.626 ( 4.398 6.780 -7.510) 11.032 3.943 ( -5.983 0.828 1.046) 6.130 4.015 ( -5.333 0.892 3.455) 6.417 4.114 ( 4.540 -6.320 2.669) 8.227 4.226 ( 1.063 -2.063 -2.889) 3.706 4.668 ( -3.933 -5.777 2.819) 7.535 4.740 ( -7.717 -7.470 -3.522) 11.303 4.930 ( -1.845 -1.890 0.110) 2.644 4.982 ( -0.211 1.567 -3.561) 3.896 5.368 ( -2.444 -1.902 3.964) 5.031 5.458 ( -1.842 -3.472 1.105) 4.082 5.526 ( -5.970 -3.528 0.642) 6.964 5.617 ( 2.980 -1.039 -0.957) 3.297 6.029 ( -4.939 -4.138 6.063) 8.847 6.080 ( -6.207 -3.343 4.986) 8.635 6.137 ( -1.694 -4.722 3.269) 5.988 6.318 ( 0.474 -2.773 -8.682) 9.126 6.840 ( -1.220 -4.452 11.738) 12.613 7.127 ( 1.802 0.228 -15.102) 15.211 7.427 ( -0.547 0.617 2.618) 2.745 7.495 ( 1.041 2.807 -2.708) 4.037 7.836 ( -1.806 0.411 1.874) 2.635 7.890 ( -1.424 0.331 -3.067) 3.398 8.035 ( -1.271 -2.028 2.515) 3.472 8.098 ( -2.418 -1.405 -1.813) 3.332 8.262 ( 0.978 -1.732 2.892) 3.510 8.340 ( -0.442 -0.261 -3.451) 3.489 8.654 ( 5.865 7.308 1.144) 9.440 8.694 ( 6.140 6.392 -2.713) 9.270 10.402 ( 3.180 3.725 3.777) 6.184 10.506 ( 3.024 4.049 -5.520) 7.484 10.734 ( 9.425 10.622 3.275) 14.573 10.837 ( 9.046 8.981 -5.270) 13.793 11.459 ( -1.279 -0.126 9.058) 9.149 11.531 ( -0.578 2.687 5.525) 6.171 11.770 ( -0.477 -0.603 0.007) 0.768 11.781 ( -0.743 -0.658 -0.325) 1.044 11.907 ( 3.883 2.071 -1.399) 4.618 11.951 ( -1.521 -1.878 -0.135) 2.420 11.971 ( -1.643 -2.871 -1.637) 3.691 12.008 ( 3.100 3.863 -6.874) 8.473 12.618 ( -4.404 -5.616 8.419) 11.037 12.813 ( -4.877 -5.936 -9.869) 12.506 14.555 ( -6.230 -7.523 6.757) 11.877 14.685 ( -6.075 -6.190 -5.675) 10.365 17.368 ( 0.233 -0.566 4.266) 4.310 17.447 ( -1.124 2.032 -1.062) 2.554 17.509 ( 2.327 1.014 2.834) 3.805 17.644 ( 2.629 2.245 -7.931) 8.651 20.209 ( -0.499 -0.652 0.242) 0.856 20.215 ( -0.509 -0.507 -0.279) 0.771 21.933 ( 1.368 2.702 3.283) 4.467 22.004 ( 1.416 2.580 -3.351) 4.460 22.875 ( 14.101 14.930 15.962) 26.010 23.243 ( 11.892 12.597 -18.791) 25.557 24.138 ( -3.230 -4.348 1.914) 5.745 24.219 ( 0.861 0.656 -7.005) 7.089 24.433 ( 2.872 3.677 3.039) 5.568 24.494 ( 2.767 2.952 -2.231) 4.620 24.775 ( -0.304 3.002 9.360) 9.834 24.971 ( 0.097 3.221 -8.305) 8.908 25.031 ( 7.029 6.529 6.609) 11.650 25.213 ( 7.240 5.365 -9.562) 13.138 26.146 ( 2.798 2.989 5.407) 6.783 26.244 ( 1.371 1.431 -3.973) 4.440 27.242 ( -23.036 -26.767 28.154) 45.164 27.719 ( -21.399 -24.781 -18.390) 37.553 ======================= Grid point 194 (32/36) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -1.142 -2.502 5.632) 6.268 1.350 ( -6.294 1.550 -0.121) 6.484 1.432 ( 6.823 1.076 -1.091) 6.993 1.678 ( -1.999 3.181 -1.096) 3.913 1.827 ( 10.848 4.012 7.159) 13.603 1.953 ( 4.321 6.270 2.950) 8.167 2.226 ( -4.837 -0.049 3.762) 6.128 2.285 ( -7.911 1.867 6.916) 10.673 2.515 ( 4.232 -3.010 17.862) 18.601 2.655 ( -0.817 1.696 14.754) 14.873 2.791 ( 6.570 -0.085 8.650) 10.863 2.851 ( 1.609 -5.190 0.733) 5.483 2.987 ( 9.486 -0.291 -5.749) 11.096 3.149 ( 2.768 3.188 -18.432) 18.909 3.234 ( 1.850 2.001 -9.713) 10.088 3.354 ( 0.085 1.977 -15.321) 15.448 3.512 ( -6.081 2.410 -1.350) 6.679 3.649 ( -8.336 1.850 0.327) 8.545 3.899 ( -2.831 -0.837 1.775) 3.445 3.952 ( 5.995 5.717 -4.847) 9.597 4.114 ( -1.368 -6.100 2.107) 6.597 4.236 ( 5.667 -1.924 -2.833) 6.621 4.537 ( -7.977 -6.368 -0.361) 10.213 4.559 ( -4.901 -2.520 -0.858) 5.577 4.913 ( -0.166 1.256 2.170) 2.513 4.994 ( -1.527 3.543 -4.860) 6.205 5.286 ( -1.193 -3.493 1.343) 3.928 5.353 ( -3.935 -4.092 2.165) 6.076 5.509 ( 1.951 -0.422 5.644) 5.987 5.689 ( 1.991 2.320 -3.496) 4.644 5.881 ( -4.972 -4.871 4.412) 8.241 5.953 ( -4.521 -2.387 1.494) 5.326 6.111 ( 0.997 -2.178 8.818) 9.138 6.305 ( 1.507 -3.514 -8.354) 9.188 6.820 ( 2.366 -3.446 16.399) 16.923 7.171 ( 3.080 -0.909 -16.390) 16.702 7.442 ( -0.970 4.564 5.318) 7.074 7.562 ( 0.497 7.559 -3.854) 8.500 7.801 ( -2.367 -0.019 1.166) 2.639 7.856 ( -2.750 0.578 -3.786) 4.715 7.989 ( -0.957 -2.996 1.100) 3.332 8.026 ( -3.366 -1.731 -1.117) 3.947 8.252 ( 1.085 -3.526 1.649) 4.041 8.320 ( -0.006 -2.267 -3.664) 4.309 8.794 ( 3.220 5.189 1.606) 6.314 8.840 ( 4.398 4.305 -2.947) 6.824 10.475 ( 2.021 2.016 3.955) 4.877 10.574 ( 1.709 1.889 -5.267) 5.851 10.970 ( 8.523 6.251 1.330) 10.653 11.051 ( 7.456 4.450 -1.919) 8.892 11.432 ( -3.019 2.574 7.243) 8.258 11.539 ( -3.032 5.032 1.491) 6.061 11.746 ( -1.226 -1.110 0.008) 1.654 11.754 ( -1.318 -0.937 -0.301) 1.645 11.890 ( -1.941 -2.211 0.067) 2.943 11.900 ( -1.879 -2.723 -0.366) 3.329 12.010 ( 5.122 1.713 2.268) 5.858 12.133 ( 5.182 3.911 -7.550) 9.957 12.488 ( -3.790 -6.283 7.412) 10.430 12.673 ( -4.367 -5.977 -9.863) 12.332 14.412 ( -3.521 -4.682 7.831) 9.780 14.555 ( -4.394 -2.083 -5.830) 7.592 17.368 ( 0.423 -0.700 3.849) 3.935 17.439 ( -1.739 1.926 -1.901) 3.216 17.557 ( 2.103 0.407 4.437) 4.927 17.696 ( 1.649 0.944 -7.793) 8.021 20.197 ( -0.287 -0.490 0.290) 0.637 20.203 ( -0.380 -0.230 -0.336) 0.556 21.978 ( 0.468 3.016 3.351) 4.533 22.050 ( 0.637 2.962 -3.412) 4.563 23.155 ( 8.045 4.441 14.916) 17.520 23.432 ( 4.325 1.304 -10.818) 11.724 24.065 ( -1.414 -2.227 6.338) 6.865 24.270 ( 2.292 2.613 -13.769) 14.201 24.507 ( 1.874 2.810 3.360) 4.764 24.556 ( 2.234 0.877 -0.491) 2.449 24.799 ( -1.643 5.069 8.528) 10.056 24.994 ( -1.799 4.815 -9.625) 10.912 25.225 ( 8.152 5.152 5.297) 11.003 25.383 ( 7.596 2.530 -9.375) 12.328 26.225 ( 3.604 2.290 4.625) 6.295 26.283 ( 2.078 1.230 -0.182) 2.421 26.692 ( -16.833 -17.076 25.060) 34.683 27.187 ( -16.653 -16.752 -21.344) 31.835 ======================= Grid point 195 (33/36) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.668 1.157 9.633) 9.726 1.295 ( -0.823 1.426 -5.558) 5.797 1.536 ( 0.222 -0.384 3.613) 3.640 1.628 ( 1.271 -2.201 -5.064) 5.666 1.988 ( -1.568 2.716 10.727) 11.176 2.036 ( -0.826 1.431 5.319) 5.570 2.139 ( -2.593 4.491 5.016) 7.215 2.227 ( -2.863 4.958 5.897) 8.219 2.551 ( 2.471 -4.280 18.697) 19.339 2.666 ( -0.497 0.861 18.198) 18.225 2.788 ( 3.010 -5.213 5.927) 8.447 2.883 ( 4.283 -7.419 -0.233) 8.570 3.139 ( 0.219 -0.380 0.864) 0.969 3.193 ( 0.629 -1.090 -18.448) 18.490 3.219 ( 1.242 -2.151 -17.551) 17.726 3.393 ( 0.452 -0.784 -17.345) 17.368 3.449 ( -3.082 5.338 -4.331) 7.533 3.490 ( -6.569 11.377 -4.381) 13.848 3.922 ( 2.862 -4.958 6.600) 8.736 3.990 ( 1.570 -2.720 -0.058) 3.141 4.166 ( -2.072 3.589 -1.700) 4.479 4.245 ( 0.017 -0.029 -7.199) 7.199 4.427 ( 1.716 -2.972 3.640) 5.003 4.482 ( -0.535 0.927 -2.525) 2.742 4.922 ( -0.896 1.551 2.148) 2.797 4.998 ( -2.218 3.842 -4.835) 6.562 5.271 ( 1.044 -1.808 2.335) 3.132 5.286 ( 0.734 -1.271 1.265) 1.937 5.531 ( 0.997 -1.727 9.489) 9.697 5.702 ( -0.823 1.426 -5.839) 6.067 5.829 ( 1.313 -2.274 5.987) 6.537 5.896 ( 0.047 -0.082 -0.238) 0.256 6.111 ( 1.079 -1.868 9.220) 9.469 6.301 ( 2.144 -3.713 -8.041) 9.113 6.826 ( 2.502 -4.334 17.760) 18.452 7.195 ( 1.498 -2.595 -16.745) 17.011 7.461 ( -3.512 6.083 7.827) 10.517 7.616 ( -4.932 8.543 -5.192) 11.147 7.776 ( -0.031 0.053 0.350) 0.356 7.828 ( -0.497 0.862 -4.166) 4.283 7.961 ( 0.947 -1.640 1.257) 2.273 7.987 ( 0.171 -0.296 -1.671) 1.706 8.242 ( 2.039 -3.531 1.525) 4.353 8.308 ( 1.530 -2.651 -3.636) 4.753 8.847 ( -1.397 2.420 1.939) 3.401 8.900 ( -0.627 1.086 -3.344) 3.572 10.502 ( -0.169 0.293 4.076) 4.090 10.597 ( -0.098 0.170 -5.115) 5.119 11.107 ( 1.247 -2.159 0.229) 2.504 11.113 ( 0.665 -1.151 -0.518) 1.427 11.423 ( -3.546 6.142 8.013) 10.701 11.532 ( -4.166 7.215 -0.907) 8.381 11.723 ( 0.503 -0.871 0.005) 1.006 11.737 ( 0.035 -0.060 -0.593) 0.597 11.861 ( 0.353 -0.611 -0.154) 0.722 11.869 ( 0.526 -0.912 -0.555) 1.190 12.075 ( 0.272 -0.470 4.186) 4.221 12.209 ( -0.291 0.504 -7.425) 7.448 12.412 ( 2.428 -4.205 6.911) 8.446 12.595 ( 1.808 -3.131 -10.044) 10.675 14.359 ( 1.002 -1.736 8.325) 8.563 14.508 ( -0.809 1.401 -5.887) 6.105 17.368 ( 0.439 -0.760 3.668) 3.772 17.433 ( -1.263 2.187 -1.794) 3.098 17.577 ( 0.426 -0.739 4.590) 4.669 17.715 ( 0.076 -0.132 -7.671) 7.672 20.192 ( 0.136 -0.236 0.312) 0.414 20.199 ( -0.029 0.050 -0.362) 0.367 21.997 ( -1.363 2.361 3.432) 4.383 22.071 ( -1.305 2.260 -3.495) 4.362 23.238 ( 1.327 -2.299 13.486) 13.745 23.466 ( 1.313 -2.274 -8.043) 8.461 24.045 ( 0.312 -0.540 8.923) 8.945 24.307 ( -0.637 1.104 -15.835) 15.886 24.538 ( -0.668 1.157 3.471) 3.719 24.579 ( 0.558 -0.967 0.358) 1.173 24.810 ( -3.123 5.409 8.036) 10.178 25.002 ( -2.992 5.182 -9.831) 11.509 25.335 ( 0.236 -0.408 3.492) 3.524 25.468 ( 1.396 -2.418 -8.872) 9.301 26.282 ( 0.400 -0.694 5.101) 5.163 26.342 ( 0.197 -0.342 3.326) 3.349 26.416 ( 2.123 -3.677 22.258) 22.660 26.941 ( 1.888 -3.271 -23.292) 23.597 ======================= Grid point 203 (34/36) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -0.663 -1.149 7.474) 7.591 1.342 ( 0.345 0.597 -9.147) 9.173 1.503 ( 1.267 2.194 8.591) 8.957 1.627 ( -1.432 -2.481 -1.614) 3.288 1.789 ( 6.382 11.054 7.538) 14.824 1.946 ( 5.156 8.931 -3.271) 10.819 2.267 ( 0.591 1.024 8.159) 8.244 2.371 ( -2.462 -4.264 0.750) 4.980 2.493 ( -1.195 -2.070 18.875) 19.025 2.660 ( -0.754 -1.307 21.775) 21.827 2.729 ( 3.025 5.239 7.991) 10.023 2.804 ( -0.971 -1.681 -5.845) 6.159 2.873 ( 0.119 0.206 -2.821) 2.831 3.139 ( 2.763 4.785 -21.448) 22.149 3.227 ( 2.059 3.567 -9.032) 9.927 3.360 ( -1.157 -2.003 -18.870) 19.011 3.624 ( 3.717 6.437 6.065) 9.594 3.684 ( 0.946 1.639 1.768) 2.590 3.944 ( -2.585 -4.478 6.635) 8.412 4.000 ( -0.604 -1.046 -0.518) 1.314 4.065 ( -0.369 -0.638 -4.104) 4.169 4.124 ( -0.490 -0.849 -7.381) 7.446 4.572 ( -3.779 -6.546 1.030) 7.629 4.593 ( -3.304 -5.723 -1.573) 6.794 4.926 ( 0.751 1.301 3.918) 4.196 5.031 ( 1.658 2.871 -5.116) 6.096 5.297 ( -2.922 -5.062 3.306) 6.715 5.326 ( -2.829 -4.900 -0.240) 5.663 5.526 ( -0.472 -0.817 5.684) 5.762 5.652 ( 2.104 3.644 -5.066) 6.585 5.954 ( -2.957 -5.122 2.118) 6.282 5.962 ( -3.867 -6.698 1.587) 7.896 6.070 ( -1.237 -2.142 10.096) 10.394 6.265 ( -1.436 -2.486 -7.635) 8.157 6.781 ( -0.945 -1.637 15.443) 15.558 7.137 ( 0.574 0.994 -17.070) 17.108 7.482 ( 2.751 4.766 4.833) 7.324 7.586 ( 3.766 6.523 -3.744) 8.411 7.836 ( -0.403 -0.698 2.185) 2.328 7.888 ( -0.288 -0.499 -2.760) 2.820 7.978 ( -2.215 -3.837 4.076) 6.020 8.057 ( -1.543 -2.673 -2.324) 3.864 8.213 ( -1.832 -3.173 1.104) 3.827 8.304 ( -1.856 -3.215 -6.023) 7.075 8.793 ( 3.848 6.665 1.154) 7.783 8.823 ( 3.738 6.474 -1.654) 7.656 10.468 ( 1.609 2.787 4.239) 5.322 10.567 ( 1.368 2.370 -5.204) 5.879 10.944 ( 5.701 9.874 1.805) 11.543 10.989 ( 3.897 6.749 -2.516) 8.189 11.481 ( 1.193 2.066 8.512) 8.840 11.593 ( 2.028 3.513 -0.097) 4.058 11.757 ( -0.801 -1.387 -0.142) 1.608 11.762 ( -0.362 -0.626 0.043) 0.725 11.894 ( -1.795 -3.109 -0.007) 3.590 11.902 ( -1.780 -3.083 0.002) 3.560 11.963 ( 1.959 3.392 2.340) 4.563 12.105 ( 3.164 5.481 -7.932) 10.148 12.488 ( -4.490 -7.777 7.623) 11.780 12.680 ( -4.417 -7.651 -10.264) 13.543 14.420 ( -3.522 -6.101 8.897) 11.348 14.585 ( -2.291 -3.969 -6.902) 8.285 17.361 ( -0.117 -0.203 5.191) 5.196 17.472 ( 0.251 0.434 -5.233) 5.257 17.533 ( 0.880 1.524 6.436) 6.673 17.684 ( 1.070 1.853 -7.846) 8.132 20.197 ( -0.340 -0.589 0.393) 0.785 20.206 ( -0.240 -0.416 -0.437) 0.649 21.992 ( 1.840 3.187 3.330) 4.963 22.062 ( 1.867 3.234 -3.237) 4.942 23.101 ( 4.581 7.934 15.176) 17.727 23.395 ( 2.040 3.533 -12.094) 12.763 24.065 ( -1.549 -2.684 6.086) 6.830 24.263 ( 2.053 3.556 -13.546) 14.155 24.506 ( 2.032 3.519 3.035) 5.071 24.541 ( 1.087 1.883 0.400) 2.211 24.848 ( 2.337 4.047 9.170) 10.292 25.050 ( 2.628 4.551 -9.556) 10.906 25.172 ( 4.550 7.880 4.067) 9.967 25.314 ( 2.856 4.947 -8.953) 10.620 26.205 ( 1.775 3.074 4.665) 5.862 26.271 ( 0.806 1.396 -1.464) 2.178 26.754 ( -13.252 -22.954 26.269) 37.317 27.249 ( -13.110 -22.707 -20.888) 33.523 ======================= Grid point 204 (35/36) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.126 0.912 10.833) 10.872 1.358 ( -2.452 2.417 -5.797) 6.743 1.495 ( 1.597 1.113 -0.117) 1.950 1.587 ( -0.158 -6.673 -1.888) 6.937 2.016 ( 6.495 10.012 9.685) 15.369 2.054 ( 0.139 4.694 5.770) 7.439 2.268 ( -5.457 3.202 2.473) 6.793 2.352 ( -3.237 5.502 7.569) 9.902 2.457 ( 3.225 -1.966 18.342) 18.727 2.632 ( 0.351 -5.123 18.987) 19.669 2.723 ( 1.780 -9.388 3.173) 10.069 2.793 ( -2.068 4.434 -3.599) 6.074 2.988 ( 11.651 0.976 -2.606) 11.978 3.197 ( -4.767 -6.048 -13.080) 15.179 3.243 ( 0.550 2.484 -19.745) 19.908 3.345 ( 3.292 1.007 -16.876) 17.224 3.555 ( -5.342 -1.452 4.066) 6.869 3.738 ( -6.955 8.257 -6.839) 12.780 3.857 ( -1.202 -1.543 5.604) 5.936 3.968 ( -1.451 -3.703 -2.101) 4.498 4.098 ( 9.429 3.966 2.718) 10.584 4.255 ( 4.358 3.448 -6.442) 8.507 4.397 ( -5.558 -8.333 5.062) 11.223 4.515 ( -2.939 -2.212 -5.471) 6.593 4.957 ( -0.186 2.848 5.035) 5.788 5.073 ( -0.897 4.015 -5.700) 7.029 5.231 ( 0.127 -2.603 1.954) 3.257 5.269 ( -0.399 -2.799 -0.780) 2.933 5.498 ( -0.284 -1.752 11.521) 11.657 5.722 ( 1.914 2.029 -6.601) 7.166 5.824 ( -4.020 -1.589 3.262) 5.415 5.895 ( -1.153 -3.140 -1.535) 3.680 6.045 ( 1.815 -4.241 10.168) 11.165 6.230 ( 0.908 -3.513 -7.033) 7.914 6.767 ( 0.790 -1.663 17.557) 17.654 7.159 ( 0.940 0.085 -17.695) 17.721 7.586 ( 0.184 9.215 7.603) 11.948 7.719 ( 2.431 7.776 -2.369) 8.485 7.803 ( -2.832 0.514 1.010) 3.050 7.865 ( -2.619 0.011 -3.012) 3.992 7.914 ( 0.727 -5.021 4.430) 6.735 8.001 ( -2.599 -0.451 -3.081) 4.056 8.162 ( 1.419 -5.538 -0.447) 5.735 8.245 ( 0.411 -4.902 -6.823) 8.411 8.887 ( 0.779 3.925 1.205) 4.179 8.917 ( 1.285 3.300 -1.688) 3.923 10.504 ( 0.556 0.923 4.403) 4.533 10.596 ( 0.498 0.494 -4.281) 4.338 11.066 ( 2.163 2.803 0.165) 3.545 11.095 ( 2.549 1.631 -1.438) 3.351 11.526 ( -0.812 5.601 9.130) 10.741 11.640 ( -0.504 2.811 -0.155) 2.860 11.719 ( -1.108 -1.648 -0.879) 2.172 11.766 ( -1.679 3.964 -3.586) 5.603 11.848 ( -0.466 -1.918 0.004) 1.974 11.860 ( -0.602 -1.256 -0.841) 1.627 12.047 ( 3.753 2.688 6.285) 7.798 12.206 ( 2.627 3.567 -5.564) 7.112 12.341 ( -2.242 -8.435 5.982) 10.581 12.542 ( -2.122 -7.353 -11.583) 13.883 14.337 ( -1.006 -2.849 10.886) 11.298 14.536 ( -1.294 -0.229 -8.144) 8.249 17.359 ( 0.094 -0.262 5.517) 5.524 17.472 ( -0.948 1.373 -4.671) 4.960 17.558 ( 0.994 -0.191 5.989) 6.074 17.710 ( 0.535 0.538 -7.940) 7.976 20.188 ( -0.083 -0.328 0.508) 0.610 20.200 ( -0.111 -0.136 -0.554) 0.581 22.040 ( -0.027 3.020 3.494) 4.618 22.112 ( 0.066 3.065 -3.272) 4.484 23.185 ( 2.135 -0.574 13.148) 13.333 23.417 ( 1.023 -1.958 -8.800) 9.073 24.040 ( -0.146 -0.407 10.207) 10.216 24.324 ( 0.863 2.550 -16.791) 17.006 24.555 ( 0.507 1.822 2.733) 3.324 24.565 ( 0.591 0.374 2.206) 2.314 24.908 ( -1.015 5.310 9.506) 10.935 25.120 ( -1.964 7.761 -10.327) 13.066 25.305 ( 3.702 2.943 0.383) 4.745 25.389 ( 3.967 -2.065 -7.643) 8.855 26.256 ( 1.893 0.875 5.315) 5.710 26.303 ( 2.144 0.541 4.744) 5.234 26.410 ( -7.134 -11.028 20.473) 24.324 26.914 ( -5.835 -10.622 -22.833) 25.850 ======================= Grid point 213 (36/36) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.10e-04 1.10e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -0.000 -0.000 14.020) 14.020 1.432 ( 0.000 0.000 3.945) 3.945 1.444 ( -0.000 -0.000 -11.644) 11.644 1.525 ( -0.000 -0.000 -3.873) 3.873 2.066 ( -0.000 -0.000 9.194) 9.194 2.176 ( -0.000 -0.000 -3.591) 3.591 2.305 ( 0.000 0.000 18.961) 18.961 2.425 ( -0.000 -0.000 23.735) 23.735 2.497 ( -0.000 -0.000 16.287) 16.287 2.539 ( -0.000 -0.000 -2.932) 2.932 2.556 ( -0.000 -0.000 8.167) 8.167 2.939 ( -0.000 -0.000 -22.982) 22.982 2.993 ( -0.000 -0.000 5.073) 5.073 3.018 ( 0.000 0.000 -0.979) 0.979 3.321 ( -0.000 -0.000 -23.553) 23.553 3.331 ( 0.000 0.000 -23.566) 23.566 3.524 ( -0.000 -0.000 13.319) 13.319 3.836 ( -0.000 -0.000 -15.201) 15.201 3.847 ( -0.000 -0.000 6.240) 6.240 3.955 ( -0.000 -0.000 -3.461) 3.461 4.147 ( -0.000 -0.000 8.726) 8.726 4.268 ( -0.000 -0.000 10.680) 10.680 4.310 ( -0.000 -0.000 -7.450) 7.450 4.487 ( 0.000 0.000 -10.536) 10.536 4.992 ( -0.000 -0.000 6.333) 6.333 5.117 ( -0.000 -0.000 -5.901) 5.901 5.198 ( -0.000 -0.000 2.778) 2.778 5.250 ( -0.000 -0.000 -2.109) 2.109 5.470 ( -0.000 -0.000 14.822) 14.822 5.770 ( 0.000 0.000 -12.765) 12.765 5.787 ( -0.000 -0.000 5.198) 5.198 5.863 ( -0.000 -0.000 -2.312) 2.312 5.993 ( -0.000 -0.000 11.947) 11.947 6.193 ( -0.000 -0.000 -7.266) 7.266 6.753 ( -0.000 -0.000 18.621) 18.621 7.164 ( -0.000 -0.000 -18.068) 18.068 7.741 ( -0.000 -0.000 7.598) 7.598 7.781 ( -0.000 -0.000 3.286) 3.286 7.793 ( -0.000 -0.000 10.000) 10.000 7.846 ( -0.000 -0.000 -2.740) 2.740 7.869 ( 0.000 0.000 -4.329) 4.329 8.021 ( 0.000 0.000 -9.903) 9.903 8.069 ( -0.000 -0.000 2.485) 2.485 8.187 ( -0.000 -0.000 -8.777) 8.777 8.927 ( -0.000 -0.000 1.030) 1.030 8.951 ( -0.000 -0.000 -1.263) 1.263 10.512 ( -0.000 -0.000 4.556) 4.556 10.599 ( -0.000 -0.000 -3.610) 3.610 11.086 ( -0.000 -0.000 0.320) 0.320 11.117 ( -0.000 -0.000 -2.611) 2.611 11.596 ( -0.000 -0.000 11.657) 11.657 11.646 ( -0.000 -0.000 2.012) 2.012 11.697 ( -0.000 -0.000 -2.550) 2.550 11.827 ( 0.000 0.000 0.519) 0.519 11.843 ( -0.124 -0.215 -11.498) 11.500 11.843 ( 0.124 0.215 -1.100) 1.128 12.140 ( 0.000 0.000 13.797) 13.797 12.149 ( -0.000 -0.000 7.161) 7.161 12.293 ( -0.000 -0.000 -6.394) 6.394 12.442 ( 0.000 0.000 -15.036) 15.036 14.309 ( -0.000 -0.000 12.362) 12.362 14.535 ( -0.000 -0.000 -9.295) 9.295 17.357 ( -0.000 -0.000 6.161) 6.161 17.486 ( -0.000 -0.000 -6.044) 6.044 17.555 ( -0.000 -0.000 7.044) 7.044 17.716 ( -0.000 -0.000 -8.120) 8.120 20.185 ( -0.000 -0.000 0.599) 0.599 20.198 ( -0.000 -0.000 -0.644) 0.644 22.073 ( -0.000 -0.000 3.613) 3.613 22.146 ( -0.000 -0.000 -3.247) 3.247 23.172 ( -0.000 -0.000 12.379) 12.379 23.392 ( -0.000 -0.000 -8.495) 8.495 24.039 ( -0.000 -0.000 11.817) 11.817 24.351 ( -0.000 -0.000 -17.692) 17.692 24.566 ( -0.000 -0.000 3.275) 3.275 24.576 ( -0.000 -0.000 2.162) 2.162 24.965 ( -0.000 -0.000 11.245) 11.245 25.235 ( -0.000 -0.000 -14.378) 14.378 25.333 ( -0.000 -0.000 -3.296) 3.296 25.333 ( -0.000 -0.000 -3.051) 3.051 26.267 ( -0.000 -0.000 5.181) 5.181 26.274 ( 0.000 0.000 27.201) 27.201 26.330 ( -0.000 -0.000 -0.644) 0.644 26.809 ( -0.000 -0.000 -23.507) 23.507 =================== 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 3/34020 10.0 94.722 94.722 102.561 0.000 0.000 -0.000 3/34020 20.0 19.578 19.578 30.259 0.000 -0.000 -0.000 3/34020 30.0 9.436 9.436 16.195 0.000 0.000 -0.000 3/34020 40.0 6.010 6.010 10.887 0.000 0.000 -0.000 3/34020 50.0 4.390 4.390 8.188 0.000 0.000 -0.000 3/34020 60.0 3.465 3.465 6.565 0.000 0.000 -0.000 3/34020 70.0 2.871 2.871 5.486 0.000 0.000 -0.000 3/34020 80.0 2.458 2.458 4.717 0.000 0.000 -0.000 3/34020 90.0 2.154 2.154 4.143 0.000 0.000 -0.000 3/34020 100.0 1.921 1.921 3.697 0.000 0.000 -0.000 3/34020 110.0 1.736 1.736 3.342 0.000 0.000 -0.000 3/34020 120.0 1.586 1.586 3.052 0.000 0.000 -0.000 3/34020 130.0 1.462 1.462 2.811 0.000 0.000 -0.000 3/34020 140.0 1.357 1.357 2.607 0.000 0.000 -0.000 3/34020 150.0 1.268 1.268 2.434 0.000 -0.000 -0.000 3/34020 160.0 1.190 1.190 2.283 0.000 -0.000 -0.000 3/34020 170.0 1.123 1.123 2.152 0.000 -0.000 -0.000 3/34020 180.0 1.063 1.063 2.037 0.000 -0.000 -0.000 3/34020 190.0 1.011 1.011 1.935 0.000 -0.000 -0.000 3/34020 200.0 0.964 0.964 1.844 0.000 -0.000 -0.000 3/34020 210.0 0.921 0.921 1.763 0.000 -0.000 -0.000 3/34020 220.0 0.883 0.883 1.689 0.000 -0.000 -0.000 3/34020 230.0 0.848 0.848 1.622 0.000 -0.000 -0.000 3/34020 240.0 0.817 0.817 1.561 0.000 -0.000 -0.000 3/34020 250.0 0.788 0.788 1.506 0.000 -0.000 -0.000 3/34020 260.0 0.761 0.761 1.454 0.000 -0.000 -0.000 3/34020 270.0 0.736 0.736 1.407 0.000 -0.000 -0.000 3/34020 280.0 0.713 0.713 1.363 0.000 -0.000 -0.000 3/34020 290.0 0.692 0.692 1.322 0.000 -0.000 -0.000 3/34020 300.0 0.672 0.672 1.284 0.000 -0.000 -0.000 3/34020 310.0 0.654 0.654 1.248 0.000 -0.000 -0.000 3/34020 320.0 0.636 0.636 1.215 0.000 -0.000 -0.000 3/34020 330.0 0.619 0.619 1.183 0.000 -0.000 -0.000 3/34020 340.0 0.604 0.604 1.153 0.000 -0.000 -0.000 3/34020 350.0 0.589 0.589 1.125 0.000 -0.000 -0.000 3/34020 360.0 0.575 0.575 1.098 0.000 -0.000 -0.000 3/34020 370.0 0.562 0.562 1.072 0.000 -0.000 -0.000 3/34020 380.0 0.549 0.549 1.048 0.000 -0.000 -0.000 3/34020 390.0 0.537 0.537 1.025 0.000 -0.000 -0.000 3/34020 400.0 0.526 0.526 1.003 0.000 -0.000 -0.000 3/34020 410.0 0.514 0.514 0.982 0.000 -0.000 -0.000 3/34020 420.0 0.504 0.504 0.962 0.000 -0.000 -0.000 3/34020 430.0 0.494 0.494 0.942 0.000 -0.000 -0.000 3/34020 440.0 0.484 0.484 0.924 0.000 -0.000 -0.000 3/34020 450.0 0.475 0.475 0.906 0.000 -0.000 -0.000 3/34020 460.0 0.466 0.466 0.889 0.000 -0.000 -0.000 3/34020 470.0 0.457 0.457 0.872 0.000 -0.000 -0.000 3/34020 480.0 0.449 0.449 0.856 0.000 -0.000 -0.000 3/34020 490.0 0.441 0.441 0.841 0.000 -0.000 -0.000 3/34020 500.0 0.433 0.433 0.826 0.000 -0.000 -0.000 3/34020 510.0 0.426 0.426 0.812 0.000 -0.000 -0.000 3/34020 520.0 0.418 0.418 0.798 0.000 -0.000 -0.000 3/34020 530.0 0.411 0.411 0.785 0.000 -0.000 -0.000 3/34020 540.0 0.405 0.405 0.772 0.000 -0.000 -0.000 3/34020 550.0 0.398 0.398 0.759 0.000 -0.000 -0.000 3/34020 560.0 0.392 0.392 0.747 0.000 -0.000 -0.000 3/34020 570.0 0.386 0.386 0.735 0.000 -0.000 -0.000 3/34020 580.0 0.380 0.380 0.724 0.000 -0.000 -0.000 3/34020 590.0 0.374 0.374 0.713 0.000 -0.000 -0.000 3/34020 600.0 0.368 0.368 0.702 0.000 -0.000 -0.000 3/34020 610.0 0.363 0.363 0.692 0.000 -0.000 -0.000 3/34020 620.0 0.358 0.358 0.682 0.000 -0.000 -0.000 3/34020 630.0 0.352 0.352 0.672 0.000 -0.000 -0.000 3/34020 640.0 0.347 0.347 0.662 0.000 -0.000 -0.000 3/34020 650.0 0.343 0.343 0.653 0.000 -0.000 -0.000 3/34020 660.0 0.338 0.338 0.644 0.000 -0.000 -0.000 3/34020 670.0 0.333 0.333 0.635 0.000 -0.000 -0.000 3/34020 680.0 0.329 0.329 0.627 0.000 -0.000 -0.000 3/34020 690.0 0.324 0.324 0.618 0.000 -0.000 -0.000 3/34020 700.0 0.320 0.320 0.610 0.000 -0.000 -0.000 3/34020 710.0 0.316 0.316 0.602 0.000 -0.000 -0.000 3/34020 720.0 0.312 0.312 0.594 0.000 -0.000 -0.000 3/34020 730.0 0.308 0.308 0.587 0.000 -0.000 -0.000 3/34020 740.0 0.304 0.304 0.580 0.000 -0.000 -0.000 3/34020 750.0 0.300 0.300 0.572 0.000 -0.000 -0.000 3/34020 760.0 0.297 0.297 0.565 0.000 -0.000 -0.000 3/34020 770.0 0.293 0.293 0.559 0.000 -0.000 -0.000 3/34020 780.0 0.290 0.290 0.552 0.000 -0.000 -0.000 3/34020 790.0 0.286 0.286 0.545 0.000 -0.000 -0.000 3/34020 800.0 0.283 0.283 0.539 0.000 -0.000 -0.000 3/34020 810.0 0.280 0.280 0.533 0.000 -0.000 -0.000 3/34020 820.0 0.277 0.277 0.527 0.000 -0.000 -0.000 3/34020 830.0 0.273 0.273 0.521 0.000 -0.000 -0.000 3/34020 840.0 0.270 0.270 0.515 0.000 -0.000 -0.000 3/34020 850.0 0.267 0.267 0.509 0.000 -0.000 -0.000 3/34020 860.0 0.264 0.264 0.504 0.000 -0.000 -0.000 3/34020 870.0 0.262 0.262 0.498 0.000 -0.000 -0.000 3/34020 880.0 0.259 0.259 0.493 0.000 -0.000 -0.000 3/34020 890.0 0.256 0.256 0.488 0.000 -0.000 -0.000 3/34020 900.0 0.253 0.253 0.483 0.000 -0.000 -0.000 3/34020 910.0 0.251 0.251 0.477 0.000 -0.000 -0.000 3/34020 920.0 0.248 0.248 0.473 0.000 -0.000 -0.000 3/34020 930.0 0.246 0.246 0.468 0.000 -0.000 -0.000 3/34020 940.0 0.243 0.243 0.463 0.000 -0.000 -0.000 3/34020 950.0 0.241 0.241 0.458 0.000 -0.000 -0.000 3/34020 960.0 0.238 0.238 0.454 0.000 -0.000 -0.000 3/34020 970.0 0.236 0.236 0.449 0.000 -0.000 -0.000 3/34020 980.0 0.234 0.234 0.445 0.000 -0.000 -0.000 3/34020 990.0 0.231 0.231 0.441 0.000 -0.000 -0.000 3/34020 1000.0 0.229 0.229 0.437 0.000 -0.000 -0.000 3/34020 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:09:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|