----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:32:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.153242360258727 3.552576133084377 2.055705913333331 b -6.153242360258715 3.552576133084377 2.055705913333331 c 0.000000000000006 -7.105152266168764 2.055705913333331 Atomic positions (fractional): *1 F 0.92726563399641 0.59709382886510 0.14206232557624 18.998 2 F 0.14206232557624 0.92726563399641 0.59709382886510 18.998 3 F 0.59709382886510 0.14206232557624 0.92726563399641 18.998 4 F 0.59709382886510 0.92726563399641 0.14206232557624 18.998 *5 F 0.59648955223997 0.59648955223998 0.25720490199181 18.998 6 F 0.59648955223997 0.25720490199182 0.59648955223997 18.998 7 F 0.25720490199181 0.59648955223998 0.59648955223997 18.998 *8 F 0.13673495271779 0.13673495271779 0.35937221341155 18.998 9 F 0.13673495271779 0.35937221341155 0.13673495271779 18.998 10 F 0.35937221341155 0.13673495271779 0.13673495271779 18.998 *11 F 0.68118810922558 0.68118810922558 0.91766725787687 18.998 12 F 0.68118810922558 0.91766725787687 0.68118810922558 18.998 13 F 0.91766725787687 0.68118810922558 0.68118810922558 18.998 14 F 0.92726563399641 0.14206232557624 0.59709382886510 18.998 15 F 0.14206232557624 0.59709382886510 0.92726563399641 18.998 *16 Zr 0.28645598797603 0.85523682713995 0.85523682713995 91.224 17 Zr 0.85523682713995 0.28645598797603 0.85523682713995 91.224 18 Zr 0.85523682713995 0.85523682713995 0.28645598797603 91.224 *19 Pr 0.49432389255499 0.49432389255499 0.49432389255499 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.306484720517442 0.000000000000000 0.000000000000000 b -6.153242360258721 10.657728399253141 0.000000000000000 c 0.000000000000000 0.000000000000000 6.167117739999999 Atomic positions (fractional): *1 F 0.37179170451716 0.41341160390301 0.55547392947925 18.998 > 1 2 F 0.25325506276366 0.29171343394748 0.88880726281258 18.998 > 2 3 F 0.37495323271918 0.29487496214951 0.22214059614591 18.998 > 3 4 F 0.04161989938585 0.41341160390301 0.55547392947925 18.998 > 4 *5 F 0.11309488341605 0.22618976683211 0.48339466882392 18.998 > 5 6 F 0.77976155008272 0.22023844991728 0.81672800215725 18.998 > 6 7 F 0.44047689983456 0.22023844991728 0.81672800215725 18.998 > 7 *8 F 0.25912091310208 0.51824182620416 0.87761403961571 18.998 > 8 9 F 0.92578757976875 0.07421242023126 0.21094737294904 18.998 > 9 10 F 0.14842484046251 0.07421242023126 0.21094737294904 18.998 > 10 *11 F 0.25450695044957 0.50901390089914 0.42668115877601 18.998 > 11 12 F 0.92117361711624 0.07882638288376 0.76001449210934 18.998 > 12 13 F 0.15765276576753 0.07882638288376 0.76001449210934 18.998 > 13 14 F 0.03845837118383 0.29171343394748 0.88880726281258 18.998 > 14 15 F 0.91992172943033 0.29487496214951 0.22214059614591 18.998 > 15 16 F 0.03845837118383 0.74674493723634 0.88880726281258 18.998 > 1 17 F 0.91992172943033 0.62504676728082 0.22214059614591 18.998 > 2 18 F 0.04161989938585 0.62820829548284 0.55547392947925 18.998 > 3 19 F 0.70828656605252 0.74674493723634 0.88880726281258 18.998 > 4 20 F 0.77976155008272 0.55952310016544 0.81672800215725 18.998 > 5 21 F 0.44642821674939 0.55357178325061 0.15006133549059 18.998 > 6 22 F 0.10714356650123 0.55357178325061 0.15006133549059 18.998 > 7 23 F 0.92578757976875 0.85157515953749 0.21094737294904 18.998 > 8 24 F 0.59245424643541 0.40754575356459 0.54428070628238 18.998 > 9 25 F 0.81509150712918 0.40754575356459 0.54428070628238 18.998 > 10 26 F 0.92117361711624 0.84234723423247 0.76001449210934 18.998 > 11 27 F 0.58784028378290 0.41215971621710 0.09334782544268 18.998 > 12 28 F 0.82431943243419 0.41215971621710 0.09334782544268 18.998 > 13 29 F 0.70512503785049 0.62504676728082 0.22214059614591 18.998 > 14 30 F 0.58658839609699 0.62820829548284 0.55547392947925 18.998 > 15 31 F 0.70512503785049 0.08007827056967 0.22214059614591 18.998 > 1 32 F 0.58658839609699 0.95838010061415 0.55547392947925 18.998 > 2 33 F 0.70828656605252 0.96154162881617 0.88880726281258 18.998 > 3 34 F 0.37495323271918 0.08007827056967 0.22214059614591 18.998 > 4 35 F 0.44642821674939 0.89285643349877 0.15006133549059 18.998 > 5 36 F 0.11309488341605 0.88690511658395 0.48339466882392 18.998 > 6 37 F 0.77381023316789 0.88690511658395 0.48339466882392 18.998 > 7 38 F 0.59245424643541 0.18490849287082 0.54428070628238 18.998 > 8 39 F 0.25912091310208 0.74087908689792 0.87761403961571 18.998 > 9 40 F 0.48175817379584 0.74087908689792 0.87761403961571 18.998 > 10 41 F 0.58784028378290 0.17568056756581 0.09334782544268 18.998 > 11 42 F 0.25450695044957 0.74549304955043 0.42668115877601 18.998 > 12 43 F 0.49098609910086 0.74549304955043 0.42668115877601 18.998 > 13 44 F 0.37179170451716 0.95838010061415 0.55547392947925 18.998 > 14 45 F 0.25325506276366 0.96154162881617 0.88880726281258 18.998 > 15 *46 Zr 0.28747944055739 0.14373972027869 0.99897654741864 91.224 > 16 47 Zr 0.85626027972131 0.14373972027869 0.99897654741864 91.224 > 17 48 Zr 0.18959361305464 0.37918722610928 0.66564321408531 91.224 > 18 49 Zr 0.95414610722405 0.47707305361203 0.33230988075198 91.224 > 16 50 Zr 0.52292694638797 0.47707305361203 0.33230988075198 91.224 > 17 51 Zr 0.85626027972131 0.71252055944262 0.99897654741864 91.224 > 18 52 Zr 0.62081277389072 0.81040638694536 0.66564321408531 91.224 > 16 53 Zr 0.18959361305464 0.81040638694536 0.66564321408531 91.224 > 17 54 Zr 0.52292694638797 0.04585389277595 0.33230988075197 91.224 > 18 *55 Pr 0.00000000000000 0.00000000000000 0.49432389255499 140.908 > 19 56 Pr 0.66666666666667 0.33333333333333 0.82765722588832 140.908 > 19 57 Pr 0.33333333333333 0.66666666666667 0.16099055922166 140.908 > 19 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.306484720517442 0.000000000000000 0.000000000000000 b -6.153242360258721 10.657728399253141 0.000000000000000 c 0.000000000000000 0.000000000000000 12.334235479999998 Atomic positions (fractional): *1 F 0.37179170451716 0.41341160390301 0.27773696473962 18.998 > 1 2 F 0.37179170451716 0.41341160390301 0.77773696473962 18.998 > 1 3 F 0.25325506276366 0.29171343394748 0.44440363140629 18.998 > 2 4 F 0.25325506276366 0.29171343394748 0.94440363140629 18.998 > 2 5 F 0.37495323271918 0.29487496214951 0.11107029807296 18.998 > 3 6 F 0.37495323271918 0.29487496214951 0.61107029807296 18.998 > 3 7 F 0.04161989938585 0.41341160390301 0.27773696473962 18.998 > 4 8 F 0.04161989938585 0.41341160390301 0.77773696473962 18.998 > 4 *9 F 0.11309488341605 0.22618976683211 0.24169733441196 18.998 > 5 10 F 0.11309488341605 0.22618976683211 0.74169733441196 18.998 > 5 11 F 0.77976155008272 0.22023844991728 0.40836400107863 18.998 > 6 12 F 0.77976155008272 0.22023844991728 0.90836400107863 18.998 > 6 13 F 0.44047689983456 0.22023844991728 0.40836400107863 18.998 > 7 14 F 0.44047689983456 0.22023844991728 0.90836400107863 18.998 > 7 *15 F 0.25912091310208 0.51824182620416 0.43880701980785 18.998 > 8 16 F 0.25912091310208 0.51824182620416 0.93880701980785 18.998 > 8 17 F 0.92578757976875 0.07421242023126 0.10547368647452 18.998 > 9 18 F 0.92578757976875 0.07421242023126 0.60547368647452 18.998 > 9 19 F 0.14842484046251 0.07421242023126 0.10547368647452 18.998 > 10 20 F 0.14842484046251 0.07421242023126 0.60547368647452 18.998 > 10 *21 F 0.25450695044957 0.50901390089914 0.21334057938800 18.998 > 11 22 F 0.25450695044957 0.50901390089914 0.71334057938800 18.998 > 11 23 F 0.92117361711624 0.07882638288376 0.38000724605467 18.998 > 12 24 F 0.92117361711624 0.07882638288376 0.88000724605467 18.998 > 12 25 F 0.15765276576753 0.07882638288376 0.38000724605467 18.998 > 13 26 F 0.15765276576753 0.07882638288376 0.88000724605467 18.998 > 13 27 F 0.03845837118383 0.29171343394748 0.44440363140629 18.998 > 14 28 F 0.03845837118383 0.29171343394748 0.94440363140629 18.998 > 14 29 F 0.91992172943033 0.29487496214951 0.11107029807296 18.998 > 15 30 F 0.91992172943033 0.29487496214951 0.61107029807296 18.998 > 15 31 F 0.03845837118383 0.74674493723634 0.44440363140629 18.998 > 1 32 F 0.03845837118383 0.74674493723634 0.94440363140629 18.998 > 1 33 F 0.91992172943033 0.62504676728082 0.11107029807296 18.998 > 2 34 F 0.91992172943033 0.62504676728082 0.61107029807296 18.998 > 2 35 F 0.04161989938585 0.62820829548284 0.27773696473962 18.998 > 3 36 F 0.04161989938585 0.62820829548284 0.77773696473962 18.998 > 3 37 F 0.70828656605252 0.74674493723634 0.44440363140629 18.998 > 4 38 F 0.70828656605252 0.74674493723634 0.94440363140629 18.998 > 4 39 F 0.77976155008272 0.55952310016544 0.40836400107863 18.998 > 5 40 F 0.77976155008272 0.55952310016544 0.90836400107863 18.998 > 5 41 F 0.44642821674939 0.55357178325061 0.07503066774529 18.998 > 6 42 F 0.44642821674939 0.55357178325061 0.57503066774529 18.998 > 6 43 F 0.10714356650123 0.55357178325061 0.07503066774529 18.998 > 7 44 F 0.10714356650123 0.55357178325061 0.57503066774529 18.998 > 7 45 F 0.92578757976875 0.85157515953749 0.10547368647452 18.998 > 8 46 F 0.92578757976875 0.85157515953749 0.60547368647452 18.998 > 8 47 F 0.59245424643541 0.40754575356459 0.27214035314119 18.998 > 9 48 F 0.59245424643541 0.40754575356459 0.77214035314119 18.998 > 9 49 F 0.81509150712918 0.40754575356459 0.27214035314119 18.998 > 10 50 F 0.81509150712918 0.40754575356459 0.77214035314119 18.998 > 10 51 F 0.92117361711624 0.84234723423247 0.38000724605467 18.998 > 11 52 F 0.92117361711624 0.84234723423247 0.88000724605467 18.998 > 11 53 F 0.58784028378290 0.41215971621710 0.04667391272134 18.998 > 12 54 F 0.58784028378290 0.41215971621710 0.54667391272134 18.998 > 12 55 F 0.82431943243419 0.41215971621710 0.04667391272134 18.998 > 13 56 F 0.82431943243419 0.41215971621710 0.54667391272134 18.998 > 13 57 F 0.70512503785049 0.62504676728082 0.11107029807296 18.998 > 14 58 F 0.70512503785049 0.62504676728082 0.61107029807296 18.998 > 14 59 F 0.58658839609699 0.62820829548284 0.27773696473962 18.998 > 15 60 F 0.58658839609699 0.62820829548284 0.77773696473962 18.998 > 15 61 F 0.70512503785049 0.08007827056967 0.11107029807296 18.998 > 1 62 F 0.70512503785049 0.08007827056967 0.61107029807296 18.998 > 1 63 F 0.58658839609699 0.95838010061415 0.27773696473962 18.998 > 2 64 F 0.58658839609699 0.95838010061415 0.77773696473962 18.998 > 2 65 F 0.70828656605252 0.96154162881617 0.44440363140629 18.998 > 3 66 F 0.70828656605252 0.96154162881617 0.94440363140629 18.998 > 3 67 F 0.37495323271918 0.08007827056967 0.11107029807296 18.998 > 4 68 F 0.37495323271918 0.08007827056967 0.61107029807296 18.998 > 4 69 F 0.44642821674939 0.89285643349877 0.07503066774529 18.998 > 5 70 F 0.44642821674939 0.89285643349877 0.57503066774529 18.998 > 5 71 F 0.11309488341605 0.88690511658395 0.24169733441196 18.998 > 6 72 F 0.11309488341605 0.88690511658395 0.74169733441196 18.998 > 6 73 F 0.77381023316789 0.88690511658395 0.24169733441196 18.998 > 7 74 F 0.77381023316789 0.88690511658395 0.74169733441196 18.998 > 7 75 F 0.59245424643541 0.18490849287082 0.27214035314119 18.998 > 8 76 F 0.59245424643541 0.18490849287082 0.77214035314119 18.998 > 8 77 F 0.25912091310208 0.74087908689792 0.43880701980785 18.998 > 9 78 F 0.25912091310208 0.74087908689792 0.93880701980785 18.998 > 9 79 F 0.48175817379584 0.74087908689792 0.43880701980785 18.998 > 10 80 F 0.48175817379584 0.74087908689792 0.93880701980785 18.998 > 10 81 F 0.58784028378290 0.17568056756581 0.04667391272134 18.998 > 11 82 F 0.58784028378290 0.17568056756581 0.54667391272134 18.998 > 11 83 F 0.25450695044957 0.74549304955043 0.21334057938800 18.998 > 12 84 F 0.25450695044957 0.74549304955043 0.71334057938800 18.998 > 12 85 F 0.49098609910086 0.74549304955043 0.21334057938800 18.998 > 13 86 F 0.49098609910086 0.74549304955043 0.71334057938800 18.998 > 13 87 F 0.37179170451716 0.95838010061415 0.27773696473962 18.998 > 14 88 F 0.37179170451716 0.95838010061415 0.77773696473962 18.998 > 14 89 F 0.25325506276366 0.96154162881617 0.44440363140629 18.998 > 15 90 F 0.25325506276366 0.96154162881617 0.94440363140629 18.998 > 15 *91 Zr 0.28747944055739 0.14373972027869 0.49948827370932 91.224 > 16 92 Zr 0.28747944055739 0.14373972027869 0.99948827370932 91.224 > 16 93 Zr 0.85626027972131 0.14373972027869 0.49948827370932 91.224 > 17 94 Zr 0.85626027972131 0.14373972027869 0.99948827370932 91.224 > 17 95 Zr 0.18959361305464 0.37918722610928 0.33282160704265 91.224 > 18 96 Zr 0.18959361305464 0.37918722610928 0.83282160704265 91.224 > 18 97 Zr 0.95414610722405 0.47707305361203 0.16615494037599 91.224 > 16 98 Zr 0.95414610722405 0.47707305361203 0.66615494037599 91.224 > 16 99 Zr 0.52292694638797 0.47707305361203 0.16615494037599 91.224 > 17 100 Zr 0.52292694638797 0.47707305361203 0.66615494037599 91.224 > 17 101 Zr 0.85626027972131 0.71252055944262 0.49948827370932 91.224 > 18 102 Zr 0.85626027972131 0.71252055944262 0.99948827370932 91.224 > 18 103 Zr 0.62081277389072 0.81040638694536 0.33282160704265 91.224 > 16 104 Zr 0.62081277389072 0.81040638694536 0.83282160704265 91.224 > 16 105 Zr 0.18959361305464 0.81040638694536 0.33282160704265 91.224 > 17 106 Zr 0.18959361305464 0.81040638694536 0.83282160704265 91.224 > 17 107 Zr 0.52292694638797 0.04585389277595 0.16615494037599 91.224 > 18 108 Zr 0.52292694638797 0.04585389277595 0.66615494037599 91.224 > 18 *109 Pr 0.00000000000000 0.00000000000000 0.24716194627749 140.908 > 19 110 Pr 0.00000000000000 0.00000000000000 0.74716194627749 140.908 > 19 111 Pr 0.66666666666667 0.33333333333333 0.41382861294416 140.908 > 19 112 Pr 0.66666666666667 0.33333333333333 0.91382861294416 140.908 > 19 113 Pr 0.33333333333333 0.66666666666667 0.08049527961083 140.908 > 19 114 Pr 0.33333333333333 0.66666666666667 0.58049527961083 140.908 > 19 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5893640 -0.0000000 0.0000000 0.0000000 2.5893640 0.0000000 0.0000000 0.0000000 2.5762387 -------------------------- Born effective charges -------------------------- 1 F -2.0004650 -0.4257181 0.8502924 -0.4338446 -0.7550585 0.2988121 0.8505287 0.2892411 -1.1554123 2 F -1.4386117 0.7582308 -0.6839251 0.7501043 -1.3169119 0.5869688 -0.6757544 0.5919589 -1.1554123 3 F -0.6942086 -0.3203230 -0.1663674 -0.3284494 -2.0613149 -0.8857809 -0.1747742 -0.8812000 -1.1554123 4 F -2.0004650 0.4257181 -0.8502924 0.4338446 -0.7550585 0.2988121 -0.8505287 0.2892411 -1.1554123 5 F -0.6653713 0.0000000 0.0000000 0.0000000 -2.1678915 -0.5755843 -0.0000000 -0.5511430 -0.9598858 6 F -1.7922614 0.6506103 -0.4984706 0.6506103 -1.0410014 0.2877922 -0.4773038 0.2755715 -0.9598858 7 F -1.7922614 -0.6506103 0.4984706 -0.6506103 -1.0410014 0.2877922 0.4773038 0.2755715 -0.9598858 8 F -0.6607253 0.0000000 0.0000000 -0.0000000 -1.7563372 -1.0677947 -0.0000000 -1.0405592 -1.6906800 9 F -1.4824342 0.4744139 -0.9247374 0.4744139 -0.9346282 0.5338974 -0.9011507 0.5202796 -1.6906800 10 F -1.4824342 -0.4744139 0.9247374 -0.4744139 -0.9346282 0.5338974 0.9011507 0.5202796 -1.6906800 11 F -0.7196526 0.0000000 -0.0000000 0.0000000 -1.5545461 1.0069055 -0.0000000 0.9267204 -1.5008834 12 F -1.3458227 0.3615195 0.8720057 0.3615195 -0.9283760 -0.5034527 0.8025634 -0.4633602 -1.5008834 13 F -1.3458227 -0.3615195 -0.8720057 -0.3615195 -0.9283760 -0.5034527 -0.8025634 -0.4633602 -1.5008834 14 F -1.4386117 -0.7582308 0.6839251 -0.7501043 -1.3169119 0.5869688 0.6757544 0.5919589 -1.1554123 15 F -0.6942086 0.3203230 0.1663674 0.3284494 -2.0613149 -0.8857809 0.1747742 -0.8812000 -1.1554123 16 Zr 5.0714921 0.0482906 0.3146494 0.0482906 5.0157309 0.1816629 0.1790104 0.1033517 4.9061989 17 Zr 5.0714921 -0.0482906 -0.3146494 -0.0482906 5.0157309 0.1816629 -0.1790104 0.1033517 4.9061989 18 Zr 4.9878503 -0.0000000 0.0000000 0.0000000 5.0993727 -0.3633258 -0.0000000 -0.2067034 4.9061989 19 Pr 4.4225220 -0.0000000 -0.0000000 -0.0000000 4.4225220 -0.0000000 -0.0000000 -0.0000000 4.6682250 ---------------------------------------------------------------------------- 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: 342/342 Permutation basis: 14034/14034 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1700 Number of blocks in projector: 902 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 748 / 748 (1) 239 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 212 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 232 Use standard eigh solver. Tree of FC basis block matrices: - (1700, 1669), data: False |-- (232, 226), data: True |-- (720, 708), data: False |-- (720, 8), data: (720, 20) @ (20, 8) |-- (220, 212), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (748, 735), data: False |-- (748, 9), data: (748, 22) @ (22, 9) |-- (248, 239), data: True |-- (500, 487), data: False |-- (500, 10), data: (500, 23) @ (23, 10) |-- (250, 237), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 114 / 114 Time (Solver_compr_matrix_reshape): 0.026 Solver_block: 100 / 400 - Time: 2.647 Solver_block: 200 / 400 - Time: 2.601 Solver_block: 300 / 400 - Time: 2.652 Solver_block: 400 / 400 - Time: 2.607 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.642 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 342/342 Permutation basis: 14034/14034 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1700 Number of blocks in projector: 902 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 748 / 748 (1) 239 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 720 Use submatrix version of eigh solver. (1) Block: 500 / 720 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 720 / 720 (1) 212 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 232 Use standard eigh solver. Tree of FC basis block matrices: - (1700, 1669), data: False |-- (232, 226), data: True |-- (720, 708), data: False |-- (720, 8), data: (720, 20) @ (20, 8) |-- (220, 212), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (748, 735), data: False |-- (748, 9), data: (748, 22) @ (22, 9) |-- (248, 239), data: True |-- (500, 487), data: False |-- (500, 10), data: (500, 23) @ (23, 10) |-- (250, 237), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:32:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:32:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.153242360258727 3.552576133084377 2.055705913333331 b -6.153242360258715 3.552576133084377 2.055705913333331 c 0.000000000000006 -7.105152266168764 2.055705913333331 Atomic positions (fractional): 1 F 0.92726563399641 0.59709382886510 0.14206232557624 18.998 2 F 0.14206232557624 0.92726563399641 0.59709382886510 18.998 3 F 0.59709382886510 0.14206232557624 0.92726563399641 18.998 4 F 0.59709382886510 0.92726563399641 0.14206232557624 18.998 5 F 0.59648955223997 0.59648955223998 0.25720490199181 18.998 6 F 0.59648955223997 0.25720490199182 0.59648955223997 18.998 7 F 0.25720490199181 0.59648955223998 0.59648955223997 18.998 8 F 0.13673495271779 0.13673495271779 0.35937221341155 18.998 9 F 0.13673495271779 0.35937221341155 0.13673495271779 18.998 10 F 0.35937221341155 0.13673495271779 0.13673495271779 18.998 11 F 0.68118810922558 0.68118810922558 0.91766725787687 18.998 12 F 0.68118810922558 0.91766725787687 0.68118810922558 18.998 13 F 0.91766725787687 0.68118810922558 0.68118810922558 18.998 14 F 0.92726563399641 0.14206232557624 0.59709382886510 18.998 15 F 0.14206232557624 0.59709382886510 0.92726563399641 18.998 16 Zr 0.28645598797603 0.85523682713995 0.85523682713995 91.224 17 Zr 0.85523682713995 0.28645598797603 0.85523682713995 91.224 18 Zr 0.85523682713995 0.85523682713995 0.28645598797603 91.224 19 Pr 0.49432389255499 0.49432389255499 0.49432389255499 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.306484720517442 0.000000000000000 0.000000000000000 b -6.153242360258721 10.657728399253141 0.000000000000000 c 0.000000000000000 0.000000000000000 12.334235479999998 Atomic positions (fractional): 1 F 0.37179170451716 0.41341160390301 0.27773696473962 18.998 > 1 2 F 0.37179170451716 0.41341160390301 0.77773696473962 18.998 > 1 3 F 0.25325506276366 0.29171343394748 0.44440363140629 18.998 > 3 4 F 0.25325506276366 0.29171343394748 0.94440363140629 18.998 > 3 5 F 0.37495323271918 0.29487496214951 0.11107029807296 18.998 > 5 6 F 0.37495323271918 0.29487496214951 0.61107029807296 18.998 > 5 7 F 0.04161989938585 0.41341160390301 0.27773696473962 18.998 > 7 8 F 0.04161989938585 0.41341160390301 0.77773696473962 18.998 > 7 9 F 0.11309488341605 0.22618976683211 0.24169733441196 18.998 > 9 10 F 0.11309488341605 0.22618976683211 0.74169733441196 18.998 > 9 11 F 0.77976155008272 0.22023844991728 0.40836400107863 18.998 > 11 12 F 0.77976155008272 0.22023844991728 0.90836400107863 18.998 > 11 13 F 0.44047689983456 0.22023844991728 0.40836400107863 18.998 > 13 14 F 0.44047689983456 0.22023844991728 0.90836400107863 18.998 > 13 15 F 0.25912091310208 0.51824182620416 0.43880701980785 18.998 > 15 16 F 0.25912091310208 0.51824182620416 0.93880701980785 18.998 > 15 17 F 0.92578757976875 0.07421242023126 0.10547368647452 18.998 > 17 18 F 0.92578757976875 0.07421242023126 0.60547368647452 18.998 > 17 19 F 0.14842484046251 0.07421242023126 0.10547368647452 18.998 > 19 20 F 0.14842484046251 0.07421242023126 0.60547368647452 18.998 > 19 21 F 0.25450695044957 0.50901390089914 0.21334057938800 18.998 > 21 22 F 0.25450695044957 0.50901390089914 0.71334057938800 18.998 > 21 23 F 0.92117361711624 0.07882638288376 0.38000724605467 18.998 > 23 24 F 0.92117361711624 0.07882638288376 0.88000724605467 18.998 > 23 25 F 0.15765276576753 0.07882638288376 0.38000724605467 18.998 > 25 26 F 0.15765276576753 0.07882638288376 0.88000724605467 18.998 > 25 27 F 0.03845837118383 0.29171343394748 0.44440363140629 18.998 > 27 28 F 0.03845837118383 0.29171343394748 0.94440363140629 18.998 > 27 29 F 0.91992172943033 0.29487496214951 0.11107029807296 18.998 > 29 30 F 0.91992172943033 0.29487496214951 0.61107029807296 18.998 > 29 31 F 0.03845837118383 0.74674493723634 0.44440363140629 18.998 > 1 32 F 0.03845837118383 0.74674493723634 0.94440363140629 18.998 > 1 33 F 0.91992172943033 0.62504676728082 0.11107029807296 18.998 > 3 34 F 0.91992172943033 0.62504676728082 0.61107029807296 18.998 > 3 35 F 0.04161989938585 0.62820829548284 0.27773696473962 18.998 > 5 36 F 0.04161989938585 0.62820829548284 0.77773696473962 18.998 > 5 37 F 0.70828656605252 0.74674493723634 0.44440363140629 18.998 > 7 38 F 0.70828656605252 0.74674493723634 0.94440363140629 18.998 > 7 39 F 0.77976155008272 0.55952310016544 0.40836400107863 18.998 > 9 40 F 0.77976155008272 0.55952310016544 0.90836400107863 18.998 > 9 41 F 0.44642821674939 0.55357178325061 0.07503066774529 18.998 > 11 42 F 0.44642821674939 0.55357178325061 0.57503066774529 18.998 > 11 43 F 0.10714356650123 0.55357178325061 0.07503066774529 18.998 > 13 44 F 0.10714356650123 0.55357178325061 0.57503066774529 18.998 > 13 45 F 0.92578757976875 0.85157515953749 0.10547368647452 18.998 > 15 46 F 0.92578757976875 0.85157515953749 0.60547368647452 18.998 > 15 47 F 0.59245424643541 0.40754575356459 0.27214035314119 18.998 > 17 48 F 0.59245424643541 0.40754575356459 0.77214035314119 18.998 > 17 49 F 0.81509150712918 0.40754575356459 0.27214035314119 18.998 > 19 50 F 0.81509150712918 0.40754575356459 0.77214035314119 18.998 > 19 51 F 0.92117361711624 0.84234723423247 0.38000724605467 18.998 > 21 52 F 0.92117361711624 0.84234723423247 0.88000724605467 18.998 > 21 53 F 0.58784028378290 0.41215971621710 0.04667391272134 18.998 > 23 54 F 0.58784028378290 0.41215971621710 0.54667391272134 18.998 > 23 55 F 0.82431943243419 0.41215971621710 0.04667391272134 18.998 > 25 56 F 0.82431943243419 0.41215971621710 0.54667391272134 18.998 > 25 57 F 0.70512503785049 0.62504676728082 0.11107029807296 18.998 > 27 58 F 0.70512503785049 0.62504676728082 0.61107029807296 18.998 > 27 59 F 0.58658839609699 0.62820829548284 0.27773696473962 18.998 > 29 60 F 0.58658839609699 0.62820829548284 0.77773696473962 18.998 > 29 61 F 0.70512503785049 0.08007827056967 0.11107029807296 18.998 > 1 62 F 0.70512503785049 0.08007827056967 0.61107029807296 18.998 > 1 63 F 0.58658839609699 0.95838010061415 0.27773696473962 18.998 > 3 64 F 0.58658839609699 0.95838010061415 0.77773696473962 18.998 > 3 65 F 0.70828656605252 0.96154162881617 0.44440363140629 18.998 > 5 66 F 0.70828656605252 0.96154162881617 0.94440363140629 18.998 > 5 67 F 0.37495323271918 0.08007827056967 0.11107029807296 18.998 > 7 68 F 0.37495323271918 0.08007827056967 0.61107029807296 18.998 > 7 69 F 0.44642821674939 0.89285643349877 0.07503066774529 18.998 > 9 70 F 0.44642821674939 0.89285643349877 0.57503066774529 18.998 > 9 71 F 0.11309488341605 0.88690511658395 0.24169733441196 18.998 > 11 72 F 0.11309488341605 0.88690511658395 0.74169733441196 18.998 > 11 73 F 0.77381023316789 0.88690511658395 0.24169733441196 18.998 > 13 74 F 0.77381023316789 0.88690511658395 0.74169733441196 18.998 > 13 75 F 0.59245424643541 0.18490849287082 0.27214035314119 18.998 > 15 76 F 0.59245424643541 0.18490849287082 0.77214035314119 18.998 > 15 77 F 0.25912091310208 0.74087908689792 0.43880701980785 18.998 > 17 78 F 0.25912091310208 0.74087908689792 0.93880701980785 18.998 > 17 79 F 0.48175817379584 0.74087908689792 0.43880701980785 18.998 > 19 80 F 0.48175817379584 0.74087908689792 0.93880701980785 18.998 > 19 81 F 0.58784028378290 0.17568056756581 0.04667391272134 18.998 > 21 82 F 0.58784028378290 0.17568056756581 0.54667391272134 18.998 > 21 83 F 0.25450695044957 0.74549304955043 0.21334057938800 18.998 > 23 84 F 0.25450695044957 0.74549304955043 0.71334057938800 18.998 > 23 85 F 0.49098609910086 0.74549304955043 0.21334057938800 18.998 > 25 86 F 0.49098609910086 0.74549304955043 0.71334057938800 18.998 > 25 87 F 0.37179170451716 0.95838010061415 0.27773696473962 18.998 > 27 88 F 0.37179170451716 0.95838010061415 0.77773696473962 18.998 > 27 89 F 0.25325506276366 0.96154162881617 0.44440363140629 18.998 > 29 90 F 0.25325506276366 0.96154162881617 0.94440363140629 18.998 > 29 91 Zr 0.28747944055739 0.14373972027869 0.49948827370932 91.224 > 91 92 Zr 0.28747944055739 0.14373972027869 0.99948827370932 91.224 > 91 93 Zr 0.85626027972131 0.14373972027869 0.49948827370932 91.224 > 93 94 Zr 0.85626027972131 0.14373972027869 0.99948827370932 91.224 > 93 95 Zr 0.18959361305464 0.37918722610928 0.33282160704265 91.224 > 95 96 Zr 0.18959361305464 0.37918722610928 0.83282160704265 91.224 > 95 97 Zr 0.95414610722405 0.47707305361203 0.16615494037599 91.224 > 91 98 Zr 0.95414610722405 0.47707305361203 0.66615494037599 91.224 > 91 99 Zr 0.52292694638797 0.47707305361203 0.16615494037599 91.224 > 93 100 Zr 0.52292694638797 0.47707305361203 0.66615494037599 91.224 > 93 101 Zr 0.85626027972131 0.71252055944262 0.49948827370932 91.224 > 95 102 Zr 0.85626027972131 0.71252055944262 0.99948827370932 91.224 > 95 103 Zr 0.62081277389072 0.81040638694536 0.33282160704265 91.224 > 91 104 Zr 0.62081277389072 0.81040638694536 0.83282160704265 91.224 > 91 105 Zr 0.18959361305464 0.81040638694536 0.33282160704265 91.224 > 93 106 Zr 0.18959361305464 0.81040638694536 0.83282160704265 91.224 > 93 107 Zr 0.52292694638797 0.04585389277595 0.16615494037599 91.224 > 95 108 Zr 0.52292694638797 0.04585389277595 0.66615494037599 91.224 > 95 109 Pr 0.00000000000000 0.00000000000000 0.24716194627749 140.908 > 109 110 Pr 0.00000000000000 0.00000000000000 0.74716194627749 140.908 > 109 111 Pr 0.66666666666667 0.33333333333333 0.41382861294416 140.908 > 109 112 Pr 0.66666666666667 0.33333333333333 0.91382861294416 140.908 > 109 113 Pr 0.33333333333333 0.66666666666667 0.08049527961083 140.908 > 109 114 Pr 0.33333333333333 0.66666666666667 0.58049527961083 140.908 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5893640 -0.0000000 0.0000000 0.0000000 2.5893640 0.0000000 0.0000000 0.0000000 2.5762387 -------------------------- Born effective charges -------------------------- 1 F -2.0004650 -0.4257181 0.8502924 -0.4338446 -0.7550585 0.2988121 0.8505287 0.2892411 -1.1554123 2 F -1.4386117 0.7582308 -0.6839251 0.7501043 -1.3169119 0.5869688 -0.6757544 0.5919589 -1.1554123 3 F -0.6942086 -0.3203230 -0.1663674 -0.3284494 -2.0613149 -0.8857809 -0.1747742 -0.8812000 -1.1554123 4 F -2.0004650 0.4257181 -0.8502924 0.4338446 -0.7550585 0.2988121 -0.8505287 0.2892411 -1.1554123 5 F -0.6653713 0.0000000 0.0000000 0.0000000 -2.1678915 -0.5755843 -0.0000000 -0.5511430 -0.9598858 6 F -1.7922614 0.6506103 -0.4984706 0.6506103 -1.0410014 0.2877922 -0.4773038 0.2755715 -0.9598858 7 F -1.7922614 -0.6506103 0.4984706 -0.6506103 -1.0410014 0.2877922 0.4773038 0.2755715 -0.9598858 8 F -0.6607253 0.0000000 0.0000000 -0.0000000 -1.7563372 -1.0677947 -0.0000000 -1.0405592 -1.6906800 9 F -1.4824342 0.4744139 -0.9247374 0.4744139 -0.9346282 0.5338974 -0.9011507 0.5202796 -1.6906800 10 F -1.4824342 -0.4744139 0.9247374 -0.4744139 -0.9346282 0.5338974 0.9011507 0.5202796 -1.6906800 11 F -0.7196526 0.0000000 -0.0000000 0.0000000 -1.5545461 1.0069055 -0.0000000 0.9267204 -1.5008834 12 F -1.3458227 0.3615195 0.8720057 0.3615195 -0.9283760 -0.5034527 0.8025634 -0.4633602 -1.5008834 13 F -1.3458227 -0.3615195 -0.8720057 -0.3615195 -0.9283760 -0.5034527 -0.8025634 -0.4633602 -1.5008834 14 F -1.4386117 -0.7582308 0.6839251 -0.7501043 -1.3169119 0.5869688 0.6757544 0.5919589 -1.1554123 15 F -0.6942086 0.3203230 0.1663674 0.3284494 -2.0613149 -0.8857809 0.1747742 -0.8812000 -1.1554123 16 Zr 5.0714921 0.0482906 0.3146494 0.0482906 5.0157309 0.1816629 0.1790104 0.1033517 4.9061989 17 Zr 5.0714921 -0.0482906 -0.3146494 -0.0482906 5.0157309 0.1816629 -0.1790104 0.1033517 4.9061989 18 Zr 4.9878503 -0.0000000 0.0000000 0.0000000 5.0993727 -0.3633258 -0.0000000 -0.2067034 4.9061989 19 Pr 4.4225220 -0.0000000 -0.0000000 -0.0000000 4.4225220 -0.0000000 -0.0000000 -0.0000000 4.6682250 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 15, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, 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[ 109, 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: 0.00000004 (zzz) 0.00000004 (zzz) 0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 07:33:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:33:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.153242360258727 3.552576133084377 2.055705913333331 b -6.153242360258715 3.552576133084377 2.055705913333331 c 0.000000000000006 -7.105152266168764 2.055705913333331 Atomic positions (fractional): 1 F 0.92726563399641 0.59709382886510 0.14206232557624 18.998 2 F 0.14206232557624 0.92726563399641 0.59709382886510 18.998 3 F 0.59709382886510 0.14206232557624 0.92726563399641 18.998 4 F 0.59709382886510 0.92726563399641 0.14206232557624 18.998 5 F 0.59648955223997 0.59648955223998 0.25720490199181 18.998 6 F 0.59648955223997 0.25720490199182 0.59648955223997 18.998 7 F 0.25720490199181 0.59648955223998 0.59648955223997 18.998 8 F 0.13673495271779 0.13673495271779 0.35937221341155 18.998 9 F 0.13673495271779 0.35937221341155 0.13673495271779 18.998 10 F 0.35937221341155 0.13673495271779 0.13673495271779 18.998 11 F 0.68118810922558 0.68118810922558 0.91766725787687 18.998 12 F 0.68118810922558 0.91766725787687 0.68118810922558 18.998 13 F 0.91766725787687 0.68118810922558 0.68118810922558 18.998 14 F 0.92726563399641 0.14206232557624 0.59709382886510 18.998 15 F 0.14206232557624 0.59709382886510 0.92726563399641 18.998 16 Zr 0.28645598797603 0.85523682713995 0.85523682713995 91.224 17 Zr 0.85523682713995 0.28645598797603 0.85523682713995 91.224 18 Zr 0.85523682713995 0.85523682713995 0.28645598797603 91.224 19 Pr 0.49432389255499 0.49432389255499 0.49432389255499 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.306484720517442 0.000000000000000 0.000000000000000 b -6.153242360258721 10.657728399253141 0.000000000000000 c 0.000000000000000 0.000000000000000 12.334235479999998 Atomic positions (fractional): 1 F 0.37179170451716 0.41341160390301 0.27773696473962 18.998 > 1 2 F 0.37179170451716 0.41341160390301 0.77773696473962 18.998 > 1 3 F 0.25325506276366 0.29171343394748 0.44440363140629 18.998 > 3 4 F 0.25325506276366 0.29171343394748 0.94440363140629 18.998 > 3 5 F 0.37495323271918 0.29487496214951 0.11107029807296 18.998 > 5 6 F 0.37495323271918 0.29487496214951 0.61107029807296 18.998 > 5 7 F 0.04161989938585 0.41341160390301 0.27773696473962 18.998 > 7 8 F 0.04161989938585 0.41341160390301 0.77773696473962 18.998 > 7 9 F 0.11309488341605 0.22618976683211 0.24169733441196 18.998 > 9 10 F 0.11309488341605 0.22618976683211 0.74169733441196 18.998 > 9 11 F 0.77976155008272 0.22023844991728 0.40836400107863 18.998 > 11 12 F 0.77976155008272 0.22023844991728 0.90836400107863 18.998 > 11 13 F 0.44047689983456 0.22023844991728 0.40836400107863 18.998 > 13 14 F 0.44047689983456 0.22023844991728 0.90836400107863 18.998 > 13 15 F 0.25912091310208 0.51824182620416 0.43880701980785 18.998 > 15 16 F 0.25912091310208 0.51824182620416 0.93880701980785 18.998 > 15 17 F 0.92578757976875 0.07421242023126 0.10547368647452 18.998 > 17 18 F 0.92578757976875 0.07421242023126 0.60547368647452 18.998 > 17 19 F 0.14842484046251 0.07421242023126 0.10547368647452 18.998 > 19 20 F 0.14842484046251 0.07421242023126 0.60547368647452 18.998 > 19 21 F 0.25450695044957 0.50901390089914 0.21334057938800 18.998 > 21 22 F 0.25450695044957 0.50901390089914 0.71334057938800 18.998 > 21 23 F 0.92117361711624 0.07882638288376 0.38000724605467 18.998 > 23 24 F 0.92117361711624 0.07882638288376 0.88000724605467 18.998 > 23 25 F 0.15765276576753 0.07882638288376 0.38000724605467 18.998 > 25 26 F 0.15765276576753 0.07882638288376 0.88000724605467 18.998 > 25 27 F 0.03845837118383 0.29171343394748 0.44440363140629 18.998 > 27 28 F 0.03845837118383 0.29171343394748 0.94440363140629 18.998 > 27 29 F 0.91992172943033 0.29487496214951 0.11107029807296 18.998 > 29 30 F 0.91992172943033 0.29487496214951 0.61107029807296 18.998 > 29 31 F 0.03845837118383 0.74674493723634 0.44440363140629 18.998 > 1 32 F 0.03845837118383 0.74674493723634 0.94440363140629 18.998 > 1 33 F 0.91992172943033 0.62504676728082 0.11107029807296 18.998 > 3 34 F 0.91992172943033 0.62504676728082 0.61107029807296 18.998 > 3 35 F 0.04161989938585 0.62820829548284 0.27773696473962 18.998 > 5 36 F 0.04161989938585 0.62820829548284 0.77773696473962 18.998 > 5 37 F 0.70828656605252 0.74674493723634 0.44440363140629 18.998 > 7 38 F 0.70828656605252 0.74674493723634 0.94440363140629 18.998 > 7 39 F 0.77976155008272 0.55952310016544 0.40836400107863 18.998 > 9 40 F 0.77976155008272 0.55952310016544 0.90836400107863 18.998 > 9 41 F 0.44642821674939 0.55357178325061 0.07503066774529 18.998 > 11 42 F 0.44642821674939 0.55357178325061 0.57503066774529 18.998 > 11 43 F 0.10714356650123 0.55357178325061 0.07503066774529 18.998 > 13 44 F 0.10714356650123 0.55357178325061 0.57503066774529 18.998 > 13 45 F 0.92578757976875 0.85157515953749 0.10547368647452 18.998 > 15 46 F 0.92578757976875 0.85157515953749 0.60547368647452 18.998 > 15 47 F 0.59245424643541 0.40754575356459 0.27214035314119 18.998 > 17 48 F 0.59245424643541 0.40754575356459 0.77214035314119 18.998 > 17 49 F 0.81509150712918 0.40754575356459 0.27214035314119 18.998 > 19 50 F 0.81509150712918 0.40754575356459 0.77214035314119 18.998 > 19 51 F 0.92117361711624 0.84234723423247 0.38000724605467 18.998 > 21 52 F 0.92117361711624 0.84234723423247 0.88000724605467 18.998 > 21 53 F 0.58784028378290 0.41215971621710 0.04667391272134 18.998 > 23 54 F 0.58784028378290 0.41215971621710 0.54667391272134 18.998 > 23 55 F 0.82431943243419 0.41215971621710 0.04667391272134 18.998 > 25 56 F 0.82431943243419 0.41215971621710 0.54667391272134 18.998 > 25 57 F 0.70512503785049 0.62504676728082 0.11107029807296 18.998 > 27 58 F 0.70512503785049 0.62504676728082 0.61107029807296 18.998 > 27 59 F 0.58658839609699 0.62820829548284 0.27773696473962 18.998 > 29 60 F 0.58658839609699 0.62820829548284 0.77773696473962 18.998 > 29 61 F 0.70512503785049 0.08007827056967 0.11107029807296 18.998 > 1 62 F 0.70512503785049 0.08007827056967 0.61107029807296 18.998 > 1 63 F 0.58658839609699 0.95838010061415 0.27773696473962 18.998 > 3 64 F 0.58658839609699 0.95838010061415 0.77773696473962 18.998 > 3 65 F 0.70828656605252 0.96154162881617 0.44440363140629 18.998 > 5 66 F 0.70828656605252 0.96154162881617 0.94440363140629 18.998 > 5 67 F 0.37495323271918 0.08007827056967 0.11107029807296 18.998 > 7 68 F 0.37495323271918 0.08007827056967 0.61107029807296 18.998 > 7 69 F 0.44642821674939 0.89285643349877 0.07503066774529 18.998 > 9 70 F 0.44642821674939 0.89285643349877 0.57503066774529 18.998 > 9 71 F 0.11309488341605 0.88690511658395 0.24169733441196 18.998 > 11 72 F 0.11309488341605 0.88690511658395 0.74169733441196 18.998 > 11 73 F 0.77381023316789 0.88690511658395 0.24169733441196 18.998 > 13 74 F 0.77381023316789 0.88690511658395 0.74169733441196 18.998 > 13 75 F 0.59245424643541 0.18490849287082 0.27214035314119 18.998 > 15 76 F 0.59245424643541 0.18490849287082 0.77214035314119 18.998 > 15 77 F 0.25912091310208 0.74087908689792 0.43880701980785 18.998 > 17 78 F 0.25912091310208 0.74087908689792 0.93880701980785 18.998 > 17 79 F 0.48175817379584 0.74087908689792 0.43880701980785 18.998 > 19 80 F 0.48175817379584 0.74087908689792 0.93880701980785 18.998 > 19 81 F 0.58784028378290 0.17568056756581 0.04667391272134 18.998 > 21 82 F 0.58784028378290 0.17568056756581 0.54667391272134 18.998 > 21 83 F 0.25450695044957 0.74549304955043 0.21334057938800 18.998 > 23 84 F 0.25450695044957 0.74549304955043 0.71334057938800 18.998 > 23 85 F 0.49098609910086 0.74549304955043 0.21334057938800 18.998 > 25 86 F 0.49098609910086 0.74549304955043 0.71334057938800 18.998 > 25 87 F 0.37179170451716 0.95838010061415 0.27773696473962 18.998 > 27 88 F 0.37179170451716 0.95838010061415 0.77773696473962 18.998 > 27 89 F 0.25325506276366 0.96154162881617 0.44440363140629 18.998 > 29 90 F 0.25325506276366 0.96154162881617 0.94440363140629 18.998 > 29 91 Zr 0.28747944055739 0.14373972027869 0.49948827370932 91.224 > 91 92 Zr 0.28747944055739 0.14373972027869 0.99948827370932 91.224 > 91 93 Zr 0.85626027972131 0.14373972027869 0.49948827370932 91.224 > 93 94 Zr 0.85626027972131 0.14373972027869 0.99948827370932 91.224 > 93 95 Zr 0.18959361305464 0.37918722610928 0.33282160704265 91.224 > 95 96 Zr 0.18959361305464 0.37918722610928 0.83282160704265 91.224 > 95 97 Zr 0.95414610722405 0.47707305361203 0.16615494037599 91.224 > 91 98 Zr 0.95414610722405 0.47707305361203 0.66615494037599 91.224 > 91 99 Zr 0.52292694638797 0.47707305361203 0.16615494037599 91.224 > 93 100 Zr 0.52292694638797 0.47707305361203 0.66615494037599 91.224 > 93 101 Zr 0.85626027972131 0.71252055944262 0.49948827370932 91.224 > 95 102 Zr 0.85626027972131 0.71252055944262 0.99948827370932 91.224 > 95 103 Zr 0.62081277389072 0.81040638694536 0.33282160704265 91.224 > 91 104 Zr 0.62081277389072 0.81040638694536 0.83282160704265 91.224 > 91 105 Zr 0.18959361305464 0.81040638694536 0.33282160704265 91.224 > 93 106 Zr 0.18959361305464 0.81040638694536 0.83282160704265 91.224 > 93 107 Zr 0.52292694638797 0.04585389277595 0.16615494037599 91.224 > 95 108 Zr 0.52292694638797 0.04585389277595 0.66615494037599 91.224 > 95 109 Pr 0.00000000000000 0.00000000000000 0.24716194627749 140.908 > 109 110 Pr 0.00000000000000 0.00000000000000 0.74716194627749 140.908 > 109 111 Pr 0.66666666666667 0.33333333333333 0.41382861294416 140.908 > 109 112 Pr 0.66666666666667 0.33333333333333 0.91382861294416 140.908 > 109 113 Pr 0.33333333333333 0.66666666666667 0.08049527961083 140.908 > 109 114 Pr 0.33333333333333 0.66666666666667 0.58049527961083 140.908 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5893640 -0.0000000 0.0000000 0.0000000 2.5893640 0.0000000 0.0000000 0.0000000 2.5762387 -------------------------- Born effective charges -------------------------- 1 F -2.0004650 -0.4257181 0.8502924 -0.4338446 -0.7550585 0.2988121 0.8505287 0.2892411 -1.1554123 2 F -1.4386117 0.7582308 -0.6839251 0.7501043 -1.3169119 0.5869688 -0.6757544 0.5919589 -1.1554123 3 F -0.6942086 -0.3203230 -0.1663674 -0.3284494 -2.0613149 -0.8857809 -0.1747742 -0.8812000 -1.1554123 4 F -2.0004650 0.4257181 -0.8502924 0.4338446 -0.7550585 0.2988121 -0.8505287 0.2892411 -1.1554123 5 F -0.6653713 0.0000000 0.0000000 0.0000000 -2.1678915 -0.5755843 -0.0000000 -0.5511430 -0.9598858 6 F -1.7922614 0.6506103 -0.4984706 0.6506103 -1.0410014 0.2877922 -0.4773038 0.2755715 -0.9598858 7 F -1.7922614 -0.6506103 0.4984706 -0.6506103 -1.0410014 0.2877922 0.4773038 0.2755715 -0.9598858 8 F -0.6607253 0.0000000 0.0000000 -0.0000000 -1.7563372 -1.0677947 -0.0000000 -1.0405592 -1.6906800 9 F -1.4824342 0.4744139 -0.9247374 0.4744139 -0.9346282 0.5338974 -0.9011507 0.5202796 -1.6906800 10 F -1.4824342 -0.4744139 0.9247374 -0.4744139 -0.9346282 0.5338974 0.9011507 0.5202796 -1.6906800 11 F -0.7196526 0.0000000 -0.0000000 0.0000000 -1.5545461 1.0069055 -0.0000000 0.9267204 -1.5008834 12 F -1.3458227 0.3615195 0.8720057 0.3615195 -0.9283760 -0.5034527 0.8025634 -0.4633602 -1.5008834 13 F -1.3458227 -0.3615195 -0.8720057 -0.3615195 -0.9283760 -0.5034527 -0.8025634 -0.4633602 -1.5008834 14 F -1.4386117 -0.7582308 0.6839251 -0.7501043 -1.3169119 0.5869688 0.6757544 0.5919589 -1.1554123 15 F -0.6942086 0.3203230 0.1663674 0.3284494 -2.0613149 -0.8857809 0.1747742 -0.8812000 -1.1554123 16 Zr 5.0714921 0.0482906 0.3146494 0.0482906 5.0157309 0.1816629 0.1790104 0.1033517 4.9061989 17 Zr 5.0714921 -0.0482906 -0.3146494 -0.0482906 5.0157309 0.1816629 -0.1790104 0.1033517 4.9061989 18 Zr 4.9878503 -0.0000000 0.0000000 0.0000000 5.0993727 -0.3633258 -0.0000000 -0.2067034 4.9061989 19 Pr 4.4225220 -0.0000000 -0.0000000 -0.0000000 4.4225220 -0.0000000 -0.0000000 -0.0000000 4.6682250 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (zzz) 0.00000004 (zzz) 0.00000004 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.64, Number of G-points: 285, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 85 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 1.008 ( 0.000 0.000 0.000) 0.000 1.008 ( -0.000 0.000 -0.000) 0.000 2.657 ( 0.000 -0.000 -0.000) 0.000 3.029 ( 0.000 0.000 -0.000) 0.000 3.029 ( 0.000 -0.000 -0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 -0.000) 0.000 3.594 ( 0.000 -0.000 -0.000) 0.000 4.077 ( -0.000 0.000 -0.000) 0.000 4.077 ( -0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 -0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 -0.000) 0.000 5.274 ( 0.000 -0.000 0.000) 0.000 5.274 ( 0.000 -0.000 0.000) 0.000 5.298 ( 0.000 -0.000 -0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 0.000) 0.000 5.647 ( -0.000 0.000 0.000) 0.000 5.698 ( -0.000 0.000 -0.000) 0.000 5.698 ( -0.000 0.000 0.000) 0.000 5.860 ( 0.000 -0.000 0.000) 0.000 5.945 ( 0.000 -0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 -0.000) 0.000 6.321 ( 0.000 -0.000 0.000) 0.000 7.567 ( 0.000 -0.000 0.000) 0.000 7.577 ( 0.000 -0.000 0.000) 0.000 8.136 ( 0.000 -0.000 -0.000) 0.000 8.136 ( 0.000 0.000 0.000) 0.000 8.750 ( 0.000 -0.000 -0.000) 0.000 8.750 ( -0.000 0.000 -0.000) 0.000 9.184 ( 0.000 0.000 0.000) 0.000 9.184 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 -0.000) 0.000 10.190 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 11.017 ( 0.000 0.000 0.000) 0.000 11.017 ( -0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 11.099 ( 0.000 0.000 0.000) 0.000 11.450 ( 0.000 -0.000 -0.000) 0.000 13.054 ( 0.000 0.000 -0.000) 0.000 13.054 ( 0.000 -0.000 -0.000) 0.000 15.101 ( 0.000 -0.000 0.000) 0.000 15.162 ( 0.000 -0.000 -0.000) 0.000 15.162 ( 0.000 0.000 0.000) 0.000 15.805 ( 0.000 -0.000 -0.000) 0.000 16.447 ( 0.000 0.000 0.000) 0.000 16.447 ( 0.000 0.000 0.000) 0.000 18.297 ( 0.000 -0.000 -0.000) 0.000 18.297 ( 0.000 0.000 0.000) 0.000 19.466 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 14.358 8.289 15.038) 22.383 0.716 ( 17.958 10.368 18.109) 27.531 0.939 ( 5.382 3.107 18.441) 19.460 1.173 ( 8.432 4.868 16.193) 18.895 1.191 ( 19.698 11.372 27.437) 35.638 2.589 ( 0.889 0.513 -7.437) 7.507 2.959 ( -4.293 -2.478 -2.691) 5.640 3.076 ( 7.456 4.305 -3.021) 9.125 3.317 ( -4.755 -2.745 3.356) 6.435 3.521 ( 2.357 1.361 2.239) 3.525 3.541 ( 6.312 3.644 0.323) 7.296 3.687 ( 4.792 2.767 6.721) 8.706 4.092 ( -4.304 -2.485 4.776) 6.893 4.232 ( 8.537 4.929 1.743) 10.011 4.713 ( -8.067 -4.657 -8.175) 12.393 4.820 ( -5.217 -3.012 -5.125) 7.909 4.910 ( 6.895 3.981 -3.820) 8.831 5.042 ( -10.591 -6.115 -11.934) 17.088 5.287 ( 1.610 0.929 1.745) 2.549 5.459 ( 14.506 8.375 -9.396) 19.205 5.618 ( -5.918 -3.417 1.177) 6.934 5.640 ( -4.845 -2.797 0.830) 5.656 5.678 ( -0.277 -0.160 2.846) 2.864 5.746 ( 1.079 0.623 2.686) 2.961 5.764 ( 1.127 0.651 -5.715) 5.862 5.974 ( 1.438 0.830 2.579) 3.068 6.156 ( -0.911 -0.526 7.204) 7.280 6.206 ( 3.631 2.097 2.784) 5.033 6.312 ( 5.211 3.009 3.036) 6.740 7.225 ( 8.928 5.155 -6.387) 12.128 7.600 ( 0.310 0.179 2.884) 2.907 8.018 ( -6.915 -3.992 1.480) 8.121 8.070 ( -2.590 -1.496 -5.281) 6.069 8.167 ( -0.927 -0.535 6.545) 6.632 8.735 ( 0.017 0.010 -1.755) 1.755 8.748 ( 3.000 1.732 -8.122) 8.830 9.181 ( -2.296 -1.326 1.285) 2.947 9.218 ( 1.072 0.619 2.386) 2.688 9.435 ( 0.114 0.066 2.154) 2.158 10.157 ( 0.270 0.156 -4.504) 4.515 10.535 ( -22.759 -13.140 18.217) 31.977 10.824 ( -6.992 -4.037 -9.558) 12.512 11.040 ( 5.507 3.179 -4.534) 7.809 11.222 ( 3.182 1.837 4.462) 5.780 11.454 ( 0.616 0.356 -0.043) 0.712 11.469 ( 31.956 18.450 -17.025) 40.638 13.081 ( 0.613 0.354 2.586) 2.681 13.144 ( 12.415 7.168 -8.560) 16.697 15.092 ( -5.016 -2.896 -0.638) 5.827 15.169 ( 1.139 0.657 0.069) 1.317 15.245 ( 5.231 3.020 -0.547) 6.064 16.345 ( -12.154 -7.017 8.350) 16.331 16.370 ( -3.914 -2.260 -5.584) 7.184 18.283 ( -3.251 -1.877 2.872) 4.727 18.331 ( 2.016 1.164 2.228) 3.222 19.318 ( -4.872 -2.813 -8.024) 9.800 19.843 ( -1.750 -1.010 7.677) 7.938 ======================= Grid point 2 (3/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 5.645 3.259 4.064) 7.681 1.059 ( 8.551 4.937 7.763) 12.560 1.201 ( 2.407 1.390 17.245) 17.468 1.744 ( 15.232 8.794 22.467) 28.533 2.091 ( 21.053 12.155 32.080) 40.250 2.465 ( 3.077 1.777 -6.699) 7.583 2.883 ( -1.920 -1.108 -0.060) 2.218 3.114 ( 7.896 4.559 -2.813) 9.541 3.357 ( -0.435 -0.251 5.201) 5.225 3.552 ( -6.202 -3.581 3.528) 7.984 3.685 ( 5.095 2.942 7.892) 9.844 3.844 ( 5.218 3.013 -1.536) 6.218 4.146 ( -2.446 -1.412 5.795) 6.446 4.375 ( 1.731 1.000 5.660) 6.003 4.470 ( -6.328 -3.654 -3.963) 8.313 4.543 ( -8.980 -5.184 -15.694) 18.810 4.721 ( -6.550 -3.782 -10.147) 12.656 4.902 ( 6.738 3.890 -6.445) 10.103 5.368 ( 1.698 0.980 3.350) 3.881 5.418 ( -0.201 -0.116 -2.808) 2.817 5.551 ( -0.668 -0.386 -4.792) 4.854 5.568 ( -3.528 -2.037 0.367) 4.091 5.716 ( 4.118 2.378 -3.672) 6.008 5.780 ( -3.466 -2.001 3.291) 5.182 5.804 ( 2.208 1.275 6.802) 7.264 6.091 ( 4.844 2.797 6.067) 8.252 6.216 ( 3.838 2.216 -1.888) 4.817 6.329 ( 4.914 2.837 4.708) 7.373 6.436 ( 2.842 1.641 3.794) 5.016 7.175 ( -1.410 -0.814 -4.096) 4.408 7.629 ( -3.296 -1.903 -0.042) 3.806 7.917 ( -3.504 -2.023 -5.826) 7.093 7.925 ( -1.724 -0.995 -4.978) 5.361 8.345 ( -1.259 -0.727 11.425) 11.517 8.598 ( -1.582 -0.913 -7.144) 7.374 8.689 ( 1.345 0.776 -4.049) 4.337 9.176 ( -4.167 -2.406 2.656) 5.495 9.298 ( 1.196 0.691 4.619) 4.821 9.493 ( 1.942 1.121 2.705) 3.514 10.059 ( 0.836 0.483 -6.598) 6.668 10.548 ( -7.801 -4.504 -10.669) 13.964 10.607 ( -13.798 -7.967 13.937) 21.169 11.022 ( 7.922 4.574 -6.330) 11.124 11.310 ( 1.509 0.871 2.379) 2.949 11.464 ( 1.079 0.623 0.007) 1.246 11.577 ( 17.484 10.094 -4.366) 20.656 13.131 ( 4.647 2.683 -4.528) 7.022 13.154 ( 1.164 0.672 3.991) 4.211 15.012 ( -4.688 -2.706 -1.540) 5.628 15.194 ( 2.174 1.255 0.475) 2.555 15.302 ( 3.365 1.943 1.075) 4.031 16.172 ( -6.498 -3.752 -8.774) 11.545 16.350 ( -3.683 -2.126 2.728) 5.052 18.304 ( -2.267 -1.309 3.356) 4.256 18.413 ( 3.017 1.742 3.095) 4.660 19.092 ( -4.131 -2.385 -10.260) 11.314 19.947 ( 1.493 0.862 3.528) 3.927 ======================= Grid point 3 (4/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -0.517 -0.298 2.294) 2.370 1.276 ( 5.131 2.962 6.938) 9.124 1.566 ( 5.579 3.221 15.472) 16.759 2.097 ( 4.159 2.401 4.050) 6.282 2.482 ( 9.840 5.681 -3.849) 11.996 2.723 ( 8.807 5.084 16.952) 19.768 3.023 ( 3.448 1.991 17.224) 17.678 3.186 ( 7.066 4.079 0.560) 8.178 3.485 ( 4.053 2.340 5.620) 7.313 3.492 ( -7.774 -4.489 -2.120) 9.224 3.660 ( -7.150 -4.128 -9.779) 12.798 3.920 ( 4.318 2.493 9.508) 10.736 4.144 ( -6.403 -3.697 -14.380) 16.169 4.278 ( 2.280 1.316 6.942) 7.425 4.395 ( -4.910 -2.835 -4.771) 7.410 4.445 ( -0.000 -0.000 -1.037) 1.037 4.567 ( 0.301 0.174 0.526) 0.631 4.862 ( 5.120 2.956 -3.507) 6.874 5.354 ( -1.187 -0.686 -3.405) 3.671 5.392 ( -2.608 -1.506 -0.083) 3.013 5.520 ( -2.520 -1.455 3.977) 4.928 5.550 ( 1.071 0.618 -1.892) 2.260 5.695 ( 2.015 1.163 -2.770) 3.617 5.832 ( -2.169 -1.252 6.892) 7.333 5.942 ( 3.465 2.000 4.161) 5.772 6.199 ( 5.083 2.935 -5.437) 8.001 6.292 ( 6.377 3.682 8.326) 11.115 6.480 ( 4.787 2.764 5.102) 7.522 6.488 ( 0.766 0.442 -0.844) 1.223 7.076 ( -4.577 -2.643 -1.657) 5.539 7.466 ( -8.632 -4.983 -8.368) 13.014 7.809 ( -1.493 -0.862 -5.763) 6.016 7.819 ( -2.957 -1.707 -1.878) 3.897 8.323 ( -4.252 -2.455 -5.856) 7.641 8.629 ( 2.062 1.190 -4.634) 5.209 8.660 ( 1.805 1.042 9.586) 9.810 9.188 ( -2.970 -1.715 3.784) 5.107 9.398 ( 1.348 0.778 4.329) 4.600 9.566 ( 1.693 0.977 2.542) 3.206 9.953 ( 0.185 0.107 -5.840) 5.844 10.280 ( -5.916 -3.415 -8.794) 11.135 10.690 ( -9.807 -5.662 10.679) 15.565 11.005 ( 7.502 4.331 -5.722) 10.381 11.351 ( 0.495 0.286 1.038) 1.185 11.477 ( 1.003 0.579 0.055) 1.159 11.719 ( 11.738 6.777 0.119) 13.554 13.092 ( 1.167 0.674 -3.492) 3.743 13.240 ( 1.267 0.732 3.565) 3.854 14.933 ( -3.511 -2.027 -1.517) 4.328 15.240 ( 2.880 1.663 1.243) 3.550 15.360 ( 2.104 1.215 1.553) 2.883 15.928 ( -6.830 -3.943 -8.507) 11.600 16.353 ( -1.039 -0.600 0.749) 1.415 18.353 ( -1.550 -0.895 4.599) 4.934 18.500 ( 2.617 1.511 2.480) 3.909 18.866 ( -2.432 -1.404 -10.049) 10.434 20.003 ( 1.234 0.712 1.053) 1.772 ======================= Grid point 4 (5/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -0.721 -0.416 1.184) 1.447 1.405 ( 1.330 0.768 2.624) 3.040 1.829 ( 2.782 1.606 6.534) 7.281 2.199 ( 2.626 1.516 4.320) 5.278 2.452 ( 2.481 1.433 -6.030) 6.677 2.969 ( 1.686 0.973 5.472) 5.808 3.230 ( -4.798 -2.770 -4.248) 6.981 3.243 ( 1.546 0.892 -0.745) 1.934 3.464 ( 3.141 1.813 6.956) 7.845 3.572 ( 0.095 0.055 7.362) 7.363 3.604 ( 3.774 2.179 1.050) 4.483 3.910 ( -0.746 -0.431 -4.163) 4.252 4.038 ( -2.498 -1.442 0.174) 2.889 4.246 ( -4.261 -2.460 -8.947) 10.210 4.301 ( -1.519 -0.877 0.807) 1.931 4.444 ( 1.251 0.722 2.425) 2.823 4.625 ( 2.286 1.320 1.620) 3.097 4.934 ( 4.609 2.661 1.918) 5.657 5.291 ( -0.047 -0.027 -2.133) 2.133 5.338 ( -2.674 -1.544 -1.114) 3.282 5.516 ( 0.373 0.215 -1.921) 1.969 5.584 ( -1.600 -0.924 3.483) 3.943 5.687 ( 0.096 0.056 1.042) 1.048 5.932 ( -0.175 -0.101 3.965) 3.971 6.027 ( 2.080 1.201 1.348) 2.755 6.162 ( 3.404 1.965 -3.820) 5.481 6.435 ( -1.653 -0.954 -2.629) 3.249 6.508 ( 4.397 2.538 6.204) 8.016 6.602 ( 2.967 1.713 2.200) 4.071 7.029 ( -1.833 -1.058 0.466) 2.167 7.216 ( -6.304 -3.640 -6.196) 9.559 7.700 ( -1.146 -0.661 -3.272) 3.529 7.752 ( -1.935 -1.117 -1.494) 2.687 8.209 ( -1.484 -0.857 -2.211) 2.797 8.582 ( 0.792 0.457 -2.122) 2.311 8.808 ( 0.807 0.466 3.964) 4.072 9.235 ( -0.300 -0.173 2.555) 2.579 9.469 ( 0.598 0.345 1.801) 1.929 9.614 ( 0.620 0.358 1.007) 1.236 9.858 ( -1.125 -0.650 -3.151) 3.408 10.124 ( -1.534 -0.886 -3.133) 3.600 10.744 ( -3.948 -2.279 4.201) 6.199 10.997 ( 3.316 1.914 -2.408) 4.523 11.366 ( 0.104 0.060 0.290) 0.314 11.487 ( 0.390 0.225 0.024) 0.451 11.834 ( 4.558 2.632 0.778) 5.320 13.047 ( -0.097 -0.056 -1.588) 1.592 13.299 ( 0.572 0.330 1.433) 1.578 14.883 ( -1.324 -0.764 -0.634) 1.655 15.297 ( 1.942 1.121 1.192) 2.540 15.400 ( 0.743 0.429 0.748) 1.138 15.739 ( -3.557 -2.053 -4.076) 5.786 16.352 ( -0.196 -0.113 0.081) 0.241 18.426 ( -0.534 -0.308 4.054) 4.100 18.555 ( 1.029 0.594 0.928) 1.508 18.692 ( -0.792 -0.457 -6.102) 6.170 20.022 ( 0.412 0.238 0.106) 0.488 ======================= Grid point 10 (6/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 -5.603 11.600) 12.882 0.949 ( -0.000 8.949 11.971) 14.947 1.344 ( 0.000 -5.281 21.817) 22.447 1.396 ( 0.000 -8.580 29.269) 30.501 1.918 ( -0.000 33.298 33.745) 47.408 2.434 ( -0.000 4.205 -9.797) 10.661 2.942 ( 0.000 -0.591 0.035) 0.592 3.008 ( -0.000 2.873 -1.621) 3.299 3.389 ( 0.000 -13.061 4.137) 13.700 3.484 ( 0.000 -3.575 9.349) 10.009 3.742 ( -0.000 22.721 3.964) 23.064 3.760 ( -0.000 2.312 1.296) 2.651 4.211 ( 0.000 -6.263 4.754) 7.864 4.299 ( 0.000 -0.859 6.833) 6.886 4.582 ( 0.000 -4.967 -7.498) 8.994 4.668 ( 0.000 -9.769 -13.503) 16.666 4.786 ( -0.000 -1.569 -14.635) 14.719 4.807 ( -0.000 8.108 -6.335) 10.289 5.280 ( 0.000 -4.272 1.783) 4.629 5.406 ( -0.000 10.776 0.857) 10.810 5.577 ( 0.000 -1.191 -2.342) 2.627 5.585 ( -0.000 -0.673 -3.355) 3.422 5.673 ( -0.000 3.704 -4.599) 5.905 5.843 ( 0.000 -5.864 9.606) 11.254 5.867 ( 0.000 -4.950 9.387) 10.613 5.963 ( 0.000 -8.336 1.397) 8.452 6.234 ( -0.000 8.214 0.468) 8.227 6.252 ( -0.000 5.064 3.316) 6.053 6.404 ( -0.000 3.806 3.529) 5.190 7.184 ( -0.000 3.155 -0.888) 3.278 7.650 ( 0.000 -4.864 2.835) 5.629 7.908 ( 0.000 -8.981 -7.121) 11.461 7.973 ( -0.000 1.915 -6.474) 6.751 8.379 ( 0.000 1.995 12.783) 12.938 8.587 ( 0.000 -4.897 -7.167) 8.680 8.698 ( -0.000 7.656 -6.179) 9.838 9.225 ( 0.000 -4.288 3.600) 5.599 9.281 ( 0.000 0.796 3.873) 3.954 9.473 ( -0.000 0.955 2.756) 2.917 10.049 ( -0.000 1.979 -7.328) 7.591 10.640 ( 0.000 -8.233 -5.984) 10.178 10.809 ( -0.000 7.035 -9.603) 11.904 10.932 ( 0.000 -8.558 8.550) 12.098 11.215 ( 0.000 -4.424 4.016) 5.975 11.408 ( -0.000 18.771 0.490) 18.777 11.453 ( -0.000 0.727 -0.021) 0.727 13.043 ( 0.000 -5.999 0.753) 6.046 13.175 ( -0.000 10.281 1.571) 10.401 15.110 ( 0.000 -5.946 0.530) 5.970 15.118 ( 0.000 -2.382 -1.513) 2.821 15.275 ( -0.000 7.106 1.770) 7.323 16.244 ( 0.000 -7.076 -6.181) 9.396 16.382 ( -0.000 5.513 -4.820) 7.323 18.339 ( 0.000 -1.482 2.694) 3.075 18.373 ( 0.000 1.128 3.643) 3.814 19.129 ( -0.000 -2.887 -12.025) 12.367 19.940 ( 0.000 -3.508 4.920) 6.042 ======================= Grid point 11 (7/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -1.735 -6.620 7.556) 10.195 1.192 ( 3.041 6.204 9.274) 11.565 1.628 ( -11.217 -4.320 22.407) 25.428 1.955 ( 13.218 -1.402 16.969) 21.556 2.317 ( 4.804 7.435 -7.152) 11.380 2.558 ( 6.342 9.155 20.207) 23.073 3.003 ( -0.931 0.001 6.727) 6.791 3.097 ( 3.173 7.387 9.106) 12.147 3.439 ( 0.390 -9.436 7.435) 12.020 3.610 ( -3.725 -2.016 -0.473) 4.262 3.697 ( 2.743 -2.084 -5.945) 6.871 3.898 ( -1.512 9.424 6.088) 11.321 4.174 ( 0.578 -9.525 -9.289) 13.317 4.324 ( -4.371 1.571 -3.281) 5.687 4.385 ( 2.118 -2.415 -2.607) 4.137 4.474 ( -2.544 -1.514 -1.113) 3.163 4.625 ( -1.939 -0.674 -3.491) 4.050 4.775 ( 2.967 7.229 -3.376) 8.513 5.286 ( 4.973 -5.344 -2.127) 7.604 5.426 ( -0.022 2.517 -2.190) 3.336 5.546 ( -4.095 -2.312 1.031) 4.815 5.596 ( -1.832 6.123 1.729) 6.621 5.648 ( 3.406 1.303 0.668) 3.707 5.869 ( -1.638 -9.479 2.534) 9.947 5.977 ( -5.340 -3.950 9.355) 11.473 6.072 ( 6.922 -6.869 5.981) 11.440 6.260 ( -1.519 10.615 0.291) 10.727 6.375 ( 5.714 5.174 2.982) 8.265 6.463 ( 1.572 4.266 0.208) 4.551 7.160 ( -3.400 0.310 -1.122) 3.594 7.584 ( -4.577 -11.116 -4.530) 12.847 7.741 ( 4.412 -9.040 -6.847) 12.168 7.882 ( -1.382 4.305 -5.417) 7.055 8.410 ( -4.119 -1.040 -6.468) 7.739 8.572 ( 3.164 1.728 -1.349) 3.849 8.674 ( -1.596 7.066 5.916) 9.353 9.253 ( -3.484 -4.209 3.695) 6.596 9.358 ( 2.749 -0.962 3.255) 4.367 9.543 ( 0.598 1.102 3.632) 3.842 9.942 ( 0.672 5.059 -6.356) 8.151 10.411 ( -7.218 -2.054 -10.436) 12.854 10.706 ( 6.521 5.546 -8.479) 12.049 11.035 ( -9.534 -8.328 11.488) 17.094 11.298 ( 6.302 -4.942 2.662) 8.440 11.461 ( 0.604 0.990 0.121) 1.166 11.549 ( 5.214 12.007 3.997) 13.687 13.027 ( 3.034 -8.440 -0.360) 8.976 13.256 ( -1.039 10.043 1.871) 10.268 15.025 ( -6.165 -4.171 -0.698) 7.476 15.145 ( 6.461 -4.942 0.515) 8.150 15.351 ( -0.110 6.632 2.443) 7.069 16.059 ( -6.005 -2.851 -7.934) 10.351 16.330 ( 2.501 5.520 -4.865) 7.772 18.382 ( -1.407 -2.138 4.202) 4.920 18.458 ( 1.778 0.676 3.711) 4.170 18.891 ( -0.543 -1.932 -11.931) 12.098 19.996 ( -0.121 -4.977 3.832) 6.282 ======================= Grid point 12 (8/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -4.661 -6.196 5.080) 9.269 1.380 ( 1.043 2.753 5.869) 6.566 1.876 ( -7.058 -3.587 15.311) 17.237 2.169 ( 0.668 7.591 4.416) 8.808 2.336 ( 9.224 6.542 -4.449) 12.152 2.926 ( 2.519 -3.203 12.761) 13.396 3.168 ( 7.851 -6.538 6.453) 12.084 3.282 ( 0.367 -5.230 1.771) 5.534 3.381 ( -1.539 -2.091 -4.861) 5.511 3.538 ( -0.702 -3.687 1.183) 3.936 3.649 ( -2.030 2.986 2.661) 4.485 3.914 ( 3.722 -0.223 -5.984) 7.050 4.098 ( -3.456 -0.093 3.433) 4.872 4.264 ( 2.037 -5.989 -1.851) 6.591 4.350 ( -3.747 -5.351 -5.020) 8.238 4.413 ( -0.687 0.958 0.287) 1.213 4.633 ( -0.919 3.498 4.599) 5.851 4.835 ( 4.291 6.531 2.338) 8.157 5.237 ( 2.671 -1.439 -4.567) 5.483 5.396 ( 0.262 6.169 -3.968) 7.339 5.525 ( -3.141 -6.147 3.366) 7.680 5.615 ( -1.614 0.965 1.756) 2.573 5.724 ( -1.902 -2.740 3.264) 4.667 5.904 ( 5.884 -4.088 3.011) 7.771 6.039 ( -5.992 1.359 3.973) 7.317 6.134 ( -1.750 0.438 2.120) 2.783 6.389 ( 5.481 -0.929 4.870) 7.391 6.455 ( 4.155 2.823 0.772) 5.083 6.534 ( 3.216 7.289 2.008) 8.216 7.103 ( -5.704 -1.355 0.089) 5.863 7.341 ( -7.452 -10.492 -7.894) 15.097 7.640 ( 6.678 -7.897 -5.580) 11.751 7.767 ( 0.508 -1.789 -6.832) 7.081 8.285 ( -5.540 6.108 -3.616) 9.005 8.548 ( 2.758 4.834 -3.188) 6.414 8.820 ( -1.674 2.661 5.615) 6.435 9.264 ( -2.840 -2.210 2.682) 4.488 9.426 ( 3.875 -1.712 1.420) 4.468 9.607 ( -0.068 -0.027 2.397) 2.398 9.885 ( -1.038 5.968 -3.305) 6.901 10.181 ( -5.043 0.733 -7.032) 8.685 10.647 ( 9.948 5.786 -9.953) 15.215 11.097 ( -10.033 -6.507 9.667) 15.377 11.349 ( 2.220 -3.081 1.298) 4.013 11.476 ( 0.739 0.884 0.249) 1.179 11.754 ( 3.938 4.382 8.155) 10.061 12.996 ( 4.004 -9.637 -1.102) 10.494 13.320 ( -1.761 9.395 0.821) 9.594 14.944 ( -5.142 -3.462 -0.082) 6.199 15.196 ( 7.013 -6.687 1.559) 9.815 15.423 ( -1.316 6.573 2.182) 7.050 15.854 ( -8.083 1.282 -6.284) 10.319 16.306 ( 4.772 4.848 -4.593) 8.208 18.442 ( -1.214 -2.429 4.382) 5.155 18.528 ( 1.818 -1.982 2.108) 3.417 18.697 ( 0.075 0.450 -7.748) 7.761 20.027 ( -0.745 -6.394 3.416) 7.288 ======================= Grid point 13 (9/85) ======================= q-point: (-0.56 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -5.530 -5.310 2.637) 8.108 1.433 ( -2.246 1.424 -0.199) 2.667 1.962 ( -10.608 -6.519 4.788) 13.340 2.241 ( -0.492 7.610 -4.041) 8.630 2.429 ( 3.574 4.143 7.503) 9.286 2.974 ( 0.918 -9.431 -3.156) 9.988 3.153 ( 1.759 -1.101 -1.789) 2.740 3.264 ( 0.409 1.412 2.062) 2.533 3.412 ( 4.747 -10.728 -2.425) 11.980 3.530 ( 3.295 -6.762 0.279) 7.527 3.714 ( -3.306 2.258 1.090) 4.150 3.934 ( -0.253 7.387 -1.518) 7.546 4.043 ( -2.796 -2.482 0.220) 3.745 4.183 ( 0.510 -8.120 4.327) 9.215 4.282 ( -0.313 -3.043 -0.833) 3.170 4.414 ( 4.089 -6.260 -0.495) 7.494 4.719 ( -6.884 4.330 3.276) 8.768 4.943 ( 3.250 3.002 1.019) 4.540 5.190 ( 5.236 -1.397 -2.574) 6.000 5.372 ( -1.632 7.898 -1.536) 8.210 5.526 ( -2.112 -6.538 2.390) 7.274 5.625 ( -5.245 -0.115 -1.697) 5.514 5.699 ( 0.179 -0.436 1.862) 1.920 5.956 ( -1.502 0.830 -2.043) 2.668 6.051 ( -1.007 -2.042 0.766) 2.403 6.194 ( -1.018 -2.323 7.660) 8.069 6.394 ( 2.741 -2.783 -1.322) 4.123 6.564 ( 0.015 5.905 -2.409) 6.377 6.634 ( -0.481 2.752 4.462) 5.264 7.044 ( -3.400 -3.119 -0.439) 4.635 7.144 ( -0.567 -6.413 -1.466) 6.603 7.597 ( 8.989 -6.942 -2.200) 11.569 7.696 ( 4.940 -0.044 -1.618) 5.199 8.245 ( -4.755 9.539 -0.136) 10.660 8.573 ( 1.790 4.204 1.011) 4.679 8.847 ( -3.162 1.580 -1.411) 3.806 9.252 ( -2.090 -1.132 -1.566) 2.846 9.449 ( 2.710 -1.495 -1.474) 3.428 9.621 ( -0.305 -2.197 0.067) 2.219 9.872 ( -2.582 5.798 1.317) 6.482 10.109 ( 0.335 4.394 -0.369) 4.422 10.580 ( 10.707 6.166 -11.440) 16.838 11.135 ( -8.408 -6.044 7.429) 12.744 11.362 ( 0.376 -2.111 0.537) 2.210 11.489 ( 0.177 0.494 0.267) 0.589 11.913 ( -4.004 -2.072 7.787) 8.997 12.979 ( 6.122 -10.169 0.425) 11.877 13.344 ( -3.208 9.156 -1.198) 9.775 14.901 ( -3.172 -2.187 1.210) 4.039 15.240 ( 5.762 -9.529 1.043) 11.184 15.465 ( -3.739 6.525 0.680) 7.551 15.745 ( -4.187 5.929 -0.330) 7.266 16.297 ( 5.697 4.662 -4.607) 8.684 18.422 ( -0.116 -2.071 -4.452) 4.912 18.562 ( 0.265 -3.535 2.375) 4.267 18.671 ( 1.249 1.339 3.244) 3.726 20.043 ( -1.729 -7.239 3.555) 8.248 ======================= Grid point 14 (10/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -4.703 -4.824 2.658) 7.242 1.362 ( -4.779 -0.685 -4.117) 6.345 1.793 ( -17.770 -9.980 -3.376) 20.658 2.170 ( -3.931 3.429 -3.339) 6.193 2.598 ( -2.819 -0.079 6.159) 6.774 2.800 ( -0.206 -8.393 -11.495) 14.234 3.073 ( 0.036 -5.537 -13.602) 14.686 3.267 ( 0.147 -11.617 3.993) 12.285 3.417 ( 0.178 3.941 -0.918) 4.051 3.504 ( 3.596 0.405 4.810) 6.020 3.637 ( -8.453 7.256 -3.539) 11.689 3.968 ( 4.165 -4.316 -3.762) 7.080 4.028 ( 1.447 5.359 2.184) 5.965 4.274 ( 1.581 -5.397 4.655) 7.300 4.336 ( 1.373 -1.875 3.724) 4.390 4.418 ( 2.417 -2.972 3.688) 5.317 4.654 ( -7.336 -0.987 -2.291) 7.749 4.931 ( -2.339 -0.861 -1.006) 2.688 5.247 ( 8.532 0.826 0.675) 8.598 5.366 ( 0.776 3.051 -3.551) 4.746 5.472 ( 0.517 -0.255 -0.631) 0.854 5.607 ( -5.093 -0.208 3.570) 6.223 5.744 ( -3.128 -4.462 3.223) 6.331 5.850 ( -3.166 2.688 -4.979) 6.484 6.007 ( -2.152 -4.508 -1.581) 5.239 6.252 ( -0.043 -9.605 -1.007) 9.658 6.410 ( -0.301 -0.140 1.366) 1.405 6.492 ( -5.041 4.857 -2.868) 7.565 6.591 ( -8.085 0.570 -2.692) 8.541 7.028 ( 0.153 0.394 1.933) 1.978 7.270 ( 12.242 -2.540 8.397) 15.061 7.644 ( 11.880 -7.494 0.594) 14.059 7.791 ( 4.868 5.509 3.884) 8.314 8.294 ( -1.388 8.884 3.246) 9.560 8.640 ( 0.775 0.666 1.539) 1.847 8.743 ( -6.445 3.947 -4.806) 8.956 9.164 ( -0.662 -1.293 -4.751) 4.968 9.405 ( 0.624 -0.911 -4.143) 4.287 9.590 ( -0.608 -3.042 -1.440) 3.420 9.954 ( -0.603 5.669 5.018) 7.595 10.202 ( 3.249 6.328 5.699) 9.115 10.491 ( 10.801 6.606 -12.830) 18.025 11.151 ( -6.697 -6.340 5.438) 10.705 11.355 ( -0.639 -2.033 0.027) 2.131 11.492 ( -0.608 0.009 0.188) 0.636 11.934 ( -11.791 -6.329 5.714) 14.551 13.017 ( 7.882 -11.708 2.442) 14.324 13.320 ( -5.389 10.143 -2.245) 11.703 14.909 ( -0.962 -0.867 2.633) 2.935 15.233 ( 2.660 -9.307 -0.224) 9.682 15.440 ( -5.652 4.646 -1.335) 7.437 15.844 ( 2.090 8.548 6.969) 11.225 16.285 ( 6.216 5.199 -5.713) 9.915 18.330 ( 0.920 -0.584 -4.625) 4.751 18.548 ( -2.673 -3.044 -0.574) 4.092 18.804 ( 4.173 -0.001 7.348) 8.450 20.044 ( -3.086 -7.417 3.007) 8.578 ======================= Grid point 15 (11/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -4.567 -5.465 5.073) 8.744 1.210 ( -7.762 -2.285 -4.986) 9.504 1.462 ( -24.846 -11.608 -4.770) 27.836 1.955 ( -10.951 -17.421 -16.287) 26.243 2.435 ( -8.037 -1.291 -9.578) 12.570 2.597 ( -13.814 5.663 -8.395) 17.128 2.897 ( -2.460 1.263 0.323) 2.784 3.236 ( 0.844 -11.302 -0.576) 11.349 3.360 ( -4.489 -4.449 -1.203) 6.434 3.439 ( -0.565 7.381 -6.229) 9.675 3.747 ( -1.446 -3.989 -8.205) 9.237 3.892 ( 3.075 8.406 10.745) 13.984 4.156 ( -2.303 -3.595 -4.862) 6.471 4.239 ( 11.482 7.745 -0.672) 13.866 4.418 ( -1.339 -3.155 -0.218) 3.434 4.535 ( -4.328 -0.452 8.586) 9.626 4.614 ( 4.946 -0.691 8.273) 9.664 4.965 ( 0.263 -0.765 5.466) 5.526 5.305 ( 6.448 1.199 -2.396) 6.982 5.349 ( 5.438 -0.805 -1.622) 5.732 5.500 ( 2.131 -1.065 -1.782) 2.975 5.584 ( -2.883 4.697 0.400) 5.526 5.722 ( -1.498 -7.610 3.184) 8.384 5.816 ( -4.192 1.565 0.709) 4.530 5.926 ( -5.515 -6.997 0.237) 8.913 6.108 ( 1.116 -8.294 -7.466) 11.215 6.354 ( -7.192 4.343 -3.858) 9.245 6.441 ( -8.549 0.623 -1.382) 8.682 6.499 ( -4.744 0.111 0.046) 4.745 7.129 ( 3.041 2.043 6.241) 7.237 7.501 ( 11.078 -3.502 4.690) 12.529 7.745 ( 11.849 -6.337 3.005) 13.769 7.925 ( 1.896 6.845 3.355) 7.855 8.355 ( -1.334 2.412 -4.967) 5.680 8.570 ( -0.386 0.954 1.008) 1.441 8.747 ( -4.510 5.703 3.298) 7.984 9.103 ( 3.292 -0.009 -2.351) 4.045 9.317 ( -0.759 -0.307 -4.668) 4.739 9.530 ( -1.700 -2.599 -2.230) 3.823 10.067 ( 0.027 2.924 5.007) 5.799 10.368 ( 10.432 4.238 -10.094) 15.122 10.443 ( 5.746 11.038 6.297) 13.947 11.144 ( -4.378 -6.739 3.041) 8.592 11.328 ( -1.933 -2.788 -0.556) 3.438 11.485 ( -1.209 -0.368 0.080) 1.266 11.881 ( -15.497 -7.120 7.241) 18.528 13.054 ( 6.922 -12.026 0.444) 13.883 13.301 ( -7.388 9.473 1.862) 12.157 14.964 ( 0.451 -0.104 3.748) 3.777 15.200 ( 0.774 -6.573 -0.218) 6.622 15.384 ( -5.179 2.648 -1.173) 5.934 16.063 ( 4.837 5.360 7.801) 10.630 16.253 ( 6.715 8.504 -7.945) 13.436 18.272 ( 1.216 0.907 -3.049) 3.405 18.473 ( -3.598 -3.236 -2.482) 5.438 18.988 ( 6.943 0.379 6.898) 9.795 20.008 ( -4.929 -6.880 0.805) 8.502 ======================= Grid point 16 (12/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -8.270 -10.402 3.847) 13.835 1.037 ( -13.395 -2.604 -1.359) 13.713 1.075 ( -29.122 -12.703 -2.653) 31.882 1.334 ( -16.757 -20.307 -18.799) 32.351 1.857 ( -40.822 10.446 -26.791) 49.933 2.598 ( 0.682 5.622 5.417) 7.837 2.917 ( -0.200 -0.692 1.296) 1.483 3.178 ( -1.482 -9.772 0.355) 9.890 3.286 ( -1.848 -0.629 -1.959) 2.766 3.438 ( 3.051 -4.804 3.359) 6.609 3.625 ( 3.029 4.604 -5.461) 7.758 3.834 ( -9.343 5.647 -11.087) 15.560 4.106 ( -6.077 -0.174 -0.577) 6.107 4.271 ( 3.631 -0.799 -1.446) 3.989 4.561 ( 9.282 7.425 9.103) 14.971 4.674 ( 7.422 2.557 5.121) 9.373 4.906 ( 6.081 -3.663 13.654) 15.389 5.030 ( -5.001 -0.594 4.605) 6.824 5.285 ( 4.785 -5.273 -3.435) 7.906 5.420 ( 9.110 4.439 0.689) 10.158 5.468 ( 5.765 1.272 -1.784) 6.168 5.636 ( -1.233 5.034 -0.010) 5.183 5.726 ( -2.361 -6.422 2.485) 7.280 5.797 ( -4.017 0.721 1.239) 4.265 5.862 ( -2.476 -8.611 2.211) 9.229 5.965 ( -2.260 -5.450 -3.194) 6.709 6.196 ( -4.802 4.034 -10.825) 12.510 6.324 ( -8.886 1.793 -2.267) 9.345 6.459 ( -10.226 -0.659 3.043) 10.690 7.299 ( 2.518 0.218 8.818) 9.173 7.577 ( 4.182 -2.096 -0.908) 4.765 7.857 ( 8.839 -7.939 -0.285) 11.884 8.022 ( 2.685 4.529 2.355) 5.768 8.187 ( -2.746 3.500 -6.715) 8.055 8.675 ( 3.056 -4.308 4.427) 6.892 8.804 ( -0.796 7.729 3.152) 8.385 9.133 ( 2.643 1.718 1.473) 3.480 9.242 ( -1.356 -0.156 -1.660) 2.149 9.456 ( -2.059 -1.890 -2.948) 4.062 10.159 ( 0.416 0.867 3.543) 3.671 10.253 ( 10.228 4.187 -13.482) 17.433 10.723 ( 5.137 11.411 9.941) 15.982 11.104 ( -0.845 -7.687 -0.841) 7.779 11.268 ( -4.455 -3.458 -1.003) 5.728 11.472 ( -1.337 -0.349 0.040) 1.382 11.884 ( -14.849 -4.969 12.806) 20.228 13.037 ( 4.320 -6.051 -1.960) 7.689 13.382 ( -8.145 3.001 12.325) 15.075 15.046 ( -0.012 -0.253 5.197) 5.203 15.175 ( -0.020 -3.476 -0.036) 3.476 15.340 ( -4.686 0.755 0.629) 4.788 16.085 ( 11.140 2.322 -16.495) 20.040 16.328 ( 2.731 9.657 4.812) 11.130 18.244 ( 0.890 1.958 -2.360) 3.192 18.376 ( -3.037 -2.973 -2.677) 5.023 19.167 ( 10.017 0.698 3.676) 10.693 19.905 ( -7.410 -5.207 -2.562) 9.412 ======================= Grid point 17 (13/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -30.239 0.000 0.000) 30.239 0.766 ( -37.879 0.000 0.000) 37.879 0.993 ( -30.616 0.000 0.000) 30.616 1.042 ( -8.951 0.000 0.000) 8.951 1.121 ( -27.173 0.000 0.000) 27.173 2.679 ( -1.624 0.000 0.000) 1.624 2.955 ( 6.126 -0.000 -0.000) 6.126 3.132 ( -2.433 0.000 0.000) 2.433 3.256 ( 1.110 -0.000 -0.000) 1.110 3.503 ( -3.797 0.000 0.000) 3.797 3.604 ( 1.448 -0.000 -0.000) 1.448 3.629 ( -5.870 0.000 0.000) 5.870 4.060 ( -1.021 0.000 0.000) 1.021 4.313 ( 4.085 -0.000 -0.000) 4.085 4.762 ( 5.001 -0.000 -0.000) 5.001 4.814 ( 10.805 -0.000 -0.000) 10.805 4.976 ( -3.533 0.000 0.000) 3.533 5.194 ( 9.602 -0.000 -0.000) 9.602 5.279 ( 1.291 -0.000 -0.000) 1.291 5.488 ( 3.476 -0.000 -0.000) 3.476 5.541 ( 4.515 -0.000 -0.000) 4.515 5.616 ( 5.073 -0.000 -0.000) 5.073 5.718 ( -2.188 0.000 0.000) 2.188 5.772 ( -4.484 0.000 0.000) 4.484 5.877 ( 4.377 -0.000 -0.000) 4.377 5.909 ( -10.125 0.000 0.000) 10.125 5.970 ( -4.398 0.000 0.000) 4.398 6.231 ( -7.850 0.000 0.000) 7.850 6.413 ( -9.076 0.000 0.000) 9.076 7.496 ( 8.258 -0.000 -0.000) 8.258 7.574 ( 0.172 -0.000 -0.000) 0.172 7.784 ( -1.910 0.000 0.000) 1.910 8.096 ( 4.059 -0.000 -0.000) 4.059 8.144 ( -0.228 0.000 0.000) 0.228 8.718 ( 2.759 -0.000 -0.000) 2.759 8.900 ( 4.381 -0.000 -0.000) 4.381 9.174 ( 0.927 -0.000 -0.000) 0.927 9.274 ( 0.519 -0.000 -0.000) 0.519 9.352 ( -4.294 0.000 0.000) 4.294 10.153 ( 3.798 -0.000 -0.000) 3.798 10.199 ( 0.183 -0.000 -0.000) 0.183 10.948 ( 4.567 -0.000 -0.000) 4.567 11.035 ( 2.148 -0.000 -0.000) 2.148 11.188 ( -7.082 0.000 0.000) 7.082 11.461 ( -1.069 0.000 0.000) 1.069 11.984 ( -3.860 0.000 0.000) 3.860 13.029 ( 2.699 -0.000 -0.000) 2.699 13.615 ( 3.148 -0.000 -0.000) 3.148 15.118 ( -1.717 0.000 0.000) 1.717 15.164 ( -0.197 0.000 0.000) 0.197 15.369 ( -0.605 0.000 0.000) 0.605 15.805 ( 0.149 -0.000 -0.000) 0.149 16.429 ( 1.827 -0.000 -0.000) 1.827 18.216 ( -0.646 0.000 0.000) 0.646 18.316 ( -1.967 0.000 0.000) 1.967 19.294 ( 11.408 -0.000 -0.000) 11.408 19.751 ( -11.921 0.000 0.000) 11.921 ======================= Grid point 20 (14/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 -9.444 6.610) 11.527 1.375 ( -0.000 4.652 8.274) 9.492 1.983 ( 0.000 -3.427 12.857) 13.305 2.169 ( 0.000 3.309 11.527) 11.992 2.210 ( -0.000 12.778 -6.948) 14.545 2.902 ( 0.000 -4.991 22.852) 23.391 3.060 ( 0.000 -9.944 5.523) 11.375 3.302 ( 0.000 -2.768 0.156) 2.772 3.387 ( 0.000 -8.239 -9.001) 12.202 3.623 ( 0.000 -4.867 7.931) 9.305 3.638 ( -0.000 2.398 2.877) 3.746 3.808 ( -0.000 -2.525 -14.766) 14.980 4.153 ( 0.000 2.502 8.122) 8.498 4.228 ( 0.000 -2.509 -7.452) 7.863 4.396 ( 0.000 -2.095 0.852) 2.262 4.440 ( 0.000 -5.417 -4.214) 6.863 4.628 ( -0.000 6.752 5.373) 8.629 4.803 ( -0.000 7.820 1.732) 8.010 5.213 ( 0.000 -5.572 -1.032) 5.667 5.372 ( -0.000 7.133 -4.734) 8.561 5.587 ( -0.000 3.691 -0.419) 3.714 5.638 ( 0.000 -9.912 4.089) 10.722 5.733 ( -0.000 5.715 5.020) 7.607 5.812 ( 0.000 -11.388 1.281) 11.460 6.154 ( 0.000 -0.449 4.016) 4.041 6.169 ( 0.000 -4.918 10.428) 11.530 6.311 ( -0.000 4.374 2.819) 5.204 6.370 ( -0.000 1.651 -2.378) 2.895 6.511 ( -0.000 8.429 2.287) 8.734 7.173 ( -0.000 1.046 0.541) 1.177 7.464 ( 0.000 -13.794 -5.327) 14.787 7.515 ( 0.000 -8.177 -8.461) 11.766 7.755 ( -0.000 -2.719 -9.707) 10.080 8.351 ( -0.000 6.461 -3.426) 7.313 8.510 ( -0.000 7.153 -3.944) 8.169 8.841 ( -0.000 3.638 5.779) 6.829 9.315 ( 0.000 -4.084 2.992) 5.063 9.364 ( 0.000 -2.243 0.949) 2.435 9.610 ( 0.000 0.638 2.793) 2.865 9.891 ( -0.000 9.375 -3.014) 9.847 10.258 ( -0.000 -0.386 -9.400) 9.408 10.523 ( -0.000 7.457 -10.120) 12.571 11.256 ( 0.000 -7.834 9.436) 12.264 11.273 ( 0.000 -4.829 1.834) 5.166 11.467 ( -0.000 1.306 0.270) 1.334 11.714 ( -0.000 5.860 11.377) 12.798 12.953 ( 0.000 -11.298 -0.889) 11.333 13.338 ( -0.000 10.896 0.600) 10.913 15.034 ( 0.000 -4.718 -0.582) 4.754 15.090 ( 0.000 -6.875 2.244) 7.232 15.434 ( -0.000 6.350 2.592) 6.859 15.956 ( -0.000 1.058 -6.141) 6.232 16.237 ( -0.000 8.421 -7.279) 11.131 18.459 ( 0.000 -3.557 5.476) 6.530 18.504 ( 0.000 -2.634 1.342) 2.956 18.695 ( -0.000 0.672 -8.051) 8.079 20.036 ( 0.000 -9.068 4.630) 10.182 ======================= Grid point 21 (15/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -2.440 -8.136 2.371) 8.818 1.489 ( -2.991 2.623 2.971) 4.965 2.124 ( -2.691 -2.362 5.888) 6.891 2.206 ( -0.366 11.926 -1.206) 11.993 2.386 ( 1.336 6.642 10.363) 12.381 2.983 ( -2.793 -14.864 -4.459) 15.768 3.117 ( 5.556 -9.062 -8.559) 13.647 3.238 ( -2.575 -6.732 4.516) 8.506 3.354 ( 5.431 -7.326 12.537) 15.503 3.523 ( -5.616 -0.389 -6.372) 8.503 3.742 ( -0.069 -2.905 5.446) 6.173 3.831 ( 8.459 2.501 2.056) 9.057 4.101 ( -2.580 -3.303 -1.014) 4.312 4.208 ( 2.935 -9.998 -0.819) 10.452 4.268 ( -2.454 -10.857 -4.001) 11.828 4.395 ( -1.268 1.219 -0.092) 1.761 4.821 ( -3.404 6.894 7.720) 10.896 4.881 ( 2.479 6.884 1.451) 7.459 5.157 ( -1.117 -2.310 -2.542) 3.612 5.353 ( 2.658 7.094 -2.343) 7.929 5.596 ( -3.751 -9.487 1.386) 10.295 5.655 ( 1.966 3.272 3.492) 5.173 5.754 ( -7.198 -2.635 1.922) 7.903 5.896 ( 7.244 -3.401 3.798) 8.858 6.123 ( -5.611 1.291 -2.933) 6.462 6.256 ( -4.477 -3.732 4.155) 7.158 6.324 ( 2.898 -0.613 -3.357) 4.477 6.479 ( 8.529 2.374 5.383) 10.361 6.622 ( 0.420 6.023 6.113) 8.592 7.167 ( -8.891 -1.880 -0.612) 9.109 7.239 ( -7.055 -8.823 -3.332) 11.778 7.413 ( 10.253 -8.412 -5.496) 14.356 7.582 ( 6.240 -3.251 -7.193) 10.063 8.336 ( -3.892 11.034 -1.399) 11.783 8.528 ( 2.386 7.647 0.141) 8.011 8.900 ( -1.953 2.433 0.200) 3.126 9.304 ( -3.479 -2.108 -0.334) 4.081 9.382 ( 4.126 -1.931 -0.756) 4.618 9.630 ( -0.484 -1.929 -0.186) 1.998 9.920 ( -1.777 9.826 1.173) 10.055 10.118 ( -1.290 3.803 -4.584) 6.094 10.413 ( 6.302 7.220 -10.263) 14.042 11.251 ( -3.735 -5.955 2.492) 7.459 11.355 ( 0.369 -3.401 3.603) 4.968 11.483 ( 0.328 1.235 0.460) 1.358 11.970 ( -1.938 -2.194 14.963) 15.247 12.881 ( 3.507 -12.731 -1.541) 13.295 13.387 ( -1.283 11.091 -1.005) 11.210 14.981 ( -4.798 -4.879 1.257) 6.958 15.132 ( 5.469 -8.241 2.480) 10.197 15.505 ( -0.912 5.637 2.134) 6.096 15.860 ( -6.442 7.355 -2.986) 10.223 16.173 ( 6.416 7.953 -7.833) 12.875 18.427 ( -0.248 -3.863 -5.489) 6.717 18.551 ( 0.616 -4.446 5.928) 7.436 18.655 ( 0.411 0.896 1.142) 1.509 20.071 ( -0.977 -11.366 5.631) 12.722 ======================= Grid point 22 (16/85) ======================= q-point: (-0.56 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -1.667 -7.013 -0.287) 7.214 1.461 ( -5.873 1.254 -2.091) 6.359 2.132 ( -14.254 -7.328 5.060) 16.807 2.203 ( -2.352 8.591 -2.587) 9.275 2.614 ( -0.435 4.857 7.630) 9.055 2.788 ( -0.194 -11.382 -7.260) 13.501 3.022 ( 5.729 -7.988 -5.388) 11.210 3.235 ( 2.417 -11.212 3.080) 11.875 3.348 ( 3.836 -0.973 -3.816) 5.498 3.594 ( -8.339 -1.416 9.257) 12.540 3.733 ( -3.232 3.467 -7.632) 8.984 3.822 ( 7.995 1.602 -3.010) 8.692 4.089 ( -4.152 -2.754 0.970) 5.076 4.237 ( 4.999 -6.857 3.618) 9.224 4.286 ( 4.918 -12.630 11.887) 18.028 4.386 ( -1.529 -0.463 1.270) 2.041 4.801 ( -6.959 0.272 -4.430) 8.254 4.956 ( -1.215 2.878 0.144) 3.127 5.122 ( 3.369 2.919 -1.349) 4.657 5.362 ( 0.014 -1.741 -2.838) 3.330 5.509 ( -3.431 -3.040 0.136) 4.586 5.721 ( -6.360 -0.035 3.687) 7.351 5.789 ( -1.848 0.971 5.750) 6.118 5.908 ( -1.832 0.449 -4.132) 4.543 6.018 ( -0.217 -6.178 -2.389) 6.628 6.197 ( 5.799 -6.375 -8.418) 12.047 6.359 ( 1.216 -0.211 4.753) 4.910 6.573 ( -0.872 6.536 -1.038) 6.675 6.754 ( -5.647 0.333 3.650) 6.732 7.028 ( 1.531 -4.895 0.038) 5.129 7.163 ( -6.207 -5.442 4.160) 9.244 7.415 ( 12.312 -5.777 -1.216) 13.655 7.643 ( 11.115 2.486 3.331) 11.866 8.351 ( -3.896 11.846 0.475) 12.479 8.604 ( 2.842 3.327 0.672) 4.427 8.861 ( -5.647 5.644 -1.745) 8.173 9.212 ( -4.200 -2.445 -4.443) 6.585 9.372 ( 3.092 -0.739 -3.377) 4.638 9.590 ( 0.204 -4.583 -1.407) 4.798 9.989 ( -3.299 8.468 3.355) 9.687 10.145 ( 3.429 8.470 2.637) 9.511 10.322 ( 7.354 7.192 -10.952) 15.025 11.224 ( -1.723 -7.365 0.951) 7.624 11.384 ( -2.157 -1.585 2.309) 3.535 11.499 ( -0.098 0.793 0.482) 0.933 12.137 ( -10.043 -7.329 11.531) 16.957 12.853 ( 9.143 -12.970 0.008) 15.869 13.395 ( -2.747 11.043 -2.197) 11.589 14.958 ( -3.903 -3.890 3.295) 6.421 15.169 ( 3.990 -9.179 1.793) 10.168 15.534 ( -4.192 4.490 -0.051) 6.143 15.855 ( -3.292 11.733 2.973) 12.543 16.143 ( 8.914 7.934 -8.082) 14.413 18.319 ( 0.322 -1.773 -4.373) 4.730 18.597 ( -2.786 -4.141 1.898) 5.339 18.726 ( 4.216 -1.952 4.884) 6.741 20.099 ( -2.560 -11.860 5.842) 13.466 ======================= Grid point 23 (17/85) ======================= q-point: (-0.44 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 1.111 -5.590 0.884) 5.768 1.344 ( -7.199 -1.124 -3.863) 8.247 1.961 ( -26.706 -13.438 3.299) 30.078 2.152 ( -9.860 -3.748 -3.702) 11.179 2.504 ( -1.874 -4.463 -8.869) 10.104 2.743 ( -2.096 1.730 -0.890) 2.860 2.919 ( -0.453 0.700 -0.423) 0.935 3.166 ( 2.136 -9.577 -5.536) 11.267 3.456 ( 0.484 -2.101 2.591) 3.371 3.533 ( -5.365 1.727 -5.487) 7.866 3.751 ( 6.506 1.664 7.390) 9.986 3.852 ( -7.264 3.854 -0.874) 8.270 4.047 ( 4.250 6.556 0.793) 7.853 4.239 ( -4.146 -4.408 -4.914) 7.795 4.438 ( 4.503 -3.492 4.811) 7.458 4.499 ( 3.029 -6.005 9.374) 11.537 4.649 ( -5.915 -3.624 -1.096) 7.023 4.940 ( 1.104 0.522 1.901) 2.260 5.175 ( 8.106 4.535 -2.342) 9.579 5.275 ( 0.952 -5.837 -3.112) 6.683 5.498 ( -1.982 -1.295 -1.925) 3.052 5.659 ( -4.659 -1.196 -1.523) 5.045 5.803 ( -6.093 -3.894 3.571) 8.064 5.881 ( -2.847 -0.322 1.765) 3.365 5.975 ( 0.013 -7.148 -2.697) 7.640 6.053 ( 3.417 -2.214 -5.176) 6.586 6.400 ( 1.167 2.905 -4.166) 5.211 6.549 ( -3.212 0.691 -0.486) 3.322 6.679 ( -11.909 3.562 0.999) 12.470 7.102 ( 0.148 -3.226 5.583) 6.450 7.266 ( 11.919 -6.424 5.832) 14.742 7.528 ( 11.100 -2.599 4.159) 12.136 7.833 ( 8.220 3.942 4.305) 10.081 8.388 ( -2.531 5.701 -0.967) 6.312 8.581 ( 0.615 1.502 -3.389) 3.757 8.856 ( -7.216 8.409 2.606) 11.383 9.085 ( -1.914 -1.883 -3.307) 4.259 9.316 ( 1.239 0.137 -4.436) 4.608 9.544 ( 0.136 -4.607 -1.319) 4.794 10.064 ( 0.101 5.840 2.302) 6.278 10.205 ( 7.543 4.893 -10.436) 13.774 10.359 ( 3.798 12.999 7.940) 15.698 11.173 ( 0.171 -9.292 -1.099) 9.358 11.387 ( -3.725 -0.920 1.668) 4.184 11.504 ( -0.856 0.245 0.306) 0.941 12.146 ( -14.143 -8.144 7.538) 17.977 12.895 ( 10.549 -11.887 0.952) 15.921 13.391 ( -2.877 9.533 -0.699) 9.982 14.990 ( -2.854 -2.912 5.540) 6.879 15.177 ( 1.710 -7.296 1.208) 7.591 15.484 ( -5.883 3.331 -1.799) 6.996 15.988 ( 4.506 7.286 1.109) 8.638 16.131 ( 5.624 12.080 -3.936) 13.894 18.260 ( 0.224 0.342 -2.133) 2.172 18.542 ( -4.004 -4.521 -1.606) 6.249 18.859 ( 6.945 -2.134 4.844) 8.733 20.102 ( -4.838 -10.438 4.281) 12.275 ======================= Grid point 24 (18/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.532 -2.549 3.273) 4.422 1.201 ( -8.335 -1.948 -2.786) 9.001 1.576 ( -23.600 -17.642 -12.112) 31.857 1.856 ( -34.898 -13.857 5.899) 38.009 2.443 ( -14.255 9.495 -5.173) 17.892 2.592 ( -5.529 9.401 -5.898) 12.398 2.956 ( -3.493 -5.310 -0.287) 6.362 3.104 ( 8.262 -6.424 3.546) 11.050 3.355 ( -5.497 4.143 -6.077) 9.183 3.453 ( -3.753 -0.595 -3.179) 4.954 3.603 ( -4.806 -5.335 -1.645) 7.367 3.966 ( -3.956 2.731 -9.684) 10.812 4.149 ( 1.324 1.072 7.548) 7.738 4.241 ( 3.058 5.821 4.266) 7.838 4.411 ( 1.155 1.530 1.091) 2.206 4.605 ( 2.100 1.073 1.707) 2.911 4.761 ( 9.227 -4.273 9.729) 14.073 5.076 ( 2.107 1.192 4.147) 4.802 5.146 ( 6.619 -8.276 -6.177) 12.266 5.246 ( 8.846 5.276 -1.189) 10.368 5.424 ( 1.640 -4.555 -0.698) 4.891 5.676 ( -0.974 -0.277 3.843) 3.974 5.776 ( -1.948 -7.421 -0.903) 7.726 5.811 ( -2.701 -0.400 -4.982) 5.681 5.895 ( -4.269 -0.834 1.953) 4.768 6.043 ( -2.957 -4.662 2.295) 5.979 6.288 ( -3.940 7.189 -8.855) 12.067 6.491 ( -8.595 0.958 -0.235) 8.651 6.644 ( -8.716 1.482 2.618) 9.220 7.201 ( 5.409 -3.227 4.518) 7.751 7.423 ( 12.267 -3.563 1.537) 12.866 7.710 ( 7.275 -2.776 6.789) 10.331 7.954 ( 5.387 3.576 0.109) 6.467 8.256 ( -4.749 -0.144 -7.204) 8.630 8.645 ( 1.662 1.840 5.148) 5.714 8.826 ( -3.636 3.108 -2.939) 5.614 9.098 ( 1.015 2.871 3.429) 4.586 9.255 ( 0.212 0.807 -2.580) 2.711 9.493 ( -1.720 -3.279 -1.384) 3.953 10.095 ( 7.188 3.023 -8.131) 11.266 10.145 ( 1.676 2.781 0.697) 3.321 10.638 ( 4.194 13.925 9.984) 17.640 11.085 ( 2.051 -11.345 -3.938) 12.183 11.366 ( -5.299 -0.697 0.912) 5.422 11.498 ( -1.390 -0.108 0.104) 1.398 12.113 ( -11.916 -5.059 6.318) 14.405 12.930 ( 7.512 -6.813 -0.688) 10.165 13.441 ( 0.067 4.603 3.822) 5.983 15.074 ( -2.447 -2.249 7.803) 8.482 15.173 ( 0.214 -3.873 0.736) 3.948 15.421 ( -4.669 1.487 -0.884) 4.979 15.931 ( 7.096 4.456 -13.534) 15.918 16.280 ( 2.222 9.934 5.666) 11.650 18.243 ( -0.584 1.889 -0.537) 2.049 18.439 ( -3.831 -4.071 -2.808) 6.255 18.991 ( 9.175 -1.243 2.414) 9.569 20.051 ( -7.803 -6.634 1.439) 10.342 ======================= Grid point 25 (19/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -3.018 0.000 0.000) 3.018 1.084 ( -16.958 0.000 0.000) 16.958 1.119 ( -17.221 0.000 0.000) 17.221 1.584 ( -38.116 0.000 0.000) 38.116 2.004 ( -46.581 0.000 0.000) 46.581 2.657 ( 5.160 -0.000 -0.000) 5.160 2.891 ( -0.349 0.000 0.000) 0.349 3.192 ( -3.393 0.000 0.000) 3.393 3.257 ( -0.712 0.000 0.000) 0.712 3.431 ( 9.749 -0.000 -0.000) 9.749 3.603 ( -2.615 0.000 0.000) 2.615 3.769 ( -8.602 0.000 0.000) 8.602 4.171 ( -9.495 0.000 0.000) 9.495 4.239 ( 2.487 -0.000 -0.000) 2.487 4.596 ( 12.038 -0.000 -0.000) 12.038 4.682 ( 4.284 -0.000 -0.000) 4.284 4.956 ( 8.685 -0.000 -0.000) 8.685 5.007 ( 7.258 -0.000 -0.000) 7.258 5.211 ( 6.203 -0.000 -0.000) 6.203 5.350 ( 7.386 -0.000 -0.000) 7.386 5.484 ( 6.621 -0.000 -0.000) 6.621 5.640 ( -6.389 0.000 0.000) 6.389 5.725 ( 5.729 -0.000 -0.000) 5.729 5.778 ( -4.029 0.000 0.000) 4.029 5.872 ( -5.026 0.000 0.000) 5.026 6.035 ( -2.116 0.000 0.000) 2.116 6.125 ( -11.113 0.000 0.000) 11.113 6.403 ( -10.425 0.000 0.000) 10.425 6.598 ( -9.869 0.000 0.000) 9.869 7.314 ( 10.590 -0.000 -0.000) 10.590 7.512 ( 7.588 -0.000 -0.000) 7.588 7.801 ( 0.617 -0.000 -0.000) 0.617 8.004 ( 5.816 -0.000 -0.000) 5.816 8.160 ( -2.008 0.000 0.000) 2.008 8.700 ( -1.955 0.000 0.000) 1.955 8.808 ( 5.184 -0.000 -0.000) 5.184 9.157 ( 0.847 -0.000 -0.000) 0.847 9.258 ( 1.447 -0.000 -0.000) 1.447 9.433 ( -4.215 0.000 0.000) 4.215 10.065 ( 5.621 -0.000 -0.000) 5.621 10.183 ( 1.607 -0.000 -0.000) 1.607 10.869 ( 4.153 -0.000 -0.000) 4.153 10.984 ( 3.239 -0.000 -0.000) 3.239 11.317 ( -6.697 0.000 0.000) 6.697 11.485 ( -1.491 0.000 0.000) 1.491 12.088 ( -7.566 0.000 0.000) 7.566 12.957 ( 5.305 -0.000 -0.000) 5.305 13.541 ( 4.693 -0.000 -0.000) 4.693 15.153 ( -1.862 0.000 0.000) 1.862 15.169 ( -0.363 0.000 0.000) 0.363 15.393 ( -2.297 0.000 0.000) 2.297 15.793 ( 1.400 -0.000 -0.000) 1.400 16.388 ( 2.456 -0.000 -0.000) 2.456 18.235 ( -1.480 0.000 0.000) 1.480 18.363 ( -3.121 0.000 0.000) 3.121 19.096 ( 10.332 -0.000 -0.000) 10.332 19.957 ( -10.488 0.000 0.000) 10.488 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 -0.67 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -7.239 -2.628) 7.701 1.528 ( -0.000 1.112 -1.810) 2.124 2.134 ( -0.000 12.047 -2.064) 12.222 2.377 ( 0.000 -2.111 7.558) 7.847 2.602 ( 0.000 2.403 10.105) 10.386 2.855 ( 0.000 -9.436 -7.339) 11.954 2.884 ( 0.000 -11.473 0.893) 11.507 3.223 ( 0.000 -10.751 -0.976) 10.795 3.306 ( 0.000 -3.664 -5.834) 6.889 3.693 ( 0.000 -0.445 12.177) 12.185 3.696 ( -0.000 7.204 -10.272) 12.547 3.841 ( 0.000 -5.988 1.412) 6.152 4.059 ( 0.000 -11.537 1.288) 11.609 4.205 ( 0.000 -3.346 6.944) 7.709 4.220 ( 0.000 -10.549 5.414) 11.858 4.417 ( 0.000 -2.644 1.798) 3.197 4.861 ( -0.000 4.710 -3.902) 6.116 4.960 ( -0.000 6.110 -0.443) 6.126 5.129 ( 0.000 -2.047 -1.699) 2.660 5.352 ( 0.000 0.486 1.624) 1.695 5.555 ( 0.000 -9.132 -1.220) 9.213 5.756 ( -0.000 8.038 3.652) 8.829 5.862 ( -0.000 0.703 1.044) 1.259 5.886 ( 0.000 -6.299 5.922) 8.646 6.046 ( 0.000 -6.253 -5.947) 8.630 6.094 ( 0.000 -3.767 -10.176) 10.851 6.391 ( -0.000 6.316 -0.222) 6.320 6.538 ( 0.000 -3.854 5.728) 6.904 6.769 ( -0.000 2.319 7.054) 7.426 7.080 ( 0.000 -11.563 -7.788) 13.941 7.221 ( 0.000 -1.814 -0.843) 2.000 7.393 ( -0.000 3.025 8.237) 8.775 7.424 ( 0.000 -3.168 -1.244) 3.404 8.396 ( -0.000 11.948 -0.569) 11.961 8.568 ( -0.000 4.269 0.368) 4.285 8.917 ( -0.000 5.936 -0.481) 5.955 9.295 ( 0.000 -1.730 -2.786) 3.279 9.301 ( 0.000 -1.371 -3.892) 4.126 9.589 ( 0.000 -4.841 -2.053) 5.258 10.052 ( -0.000 10.996 5.275) 12.196 10.084 ( -0.000 6.203 -2.120) 6.556 10.251 ( -0.000 8.676 -9.146) 12.606 11.236 ( 0.000 -7.639 -0.583) 7.662 11.408 ( 0.000 -1.588 2.876) 3.285 11.499 ( -0.000 1.324 0.628) 1.466 12.246 ( 0.000 -7.645 15.861) 17.608 12.750 ( 0.000 -13.325 -3.018) 13.663 13.420 ( -0.000 11.064 -2.435) 11.328 15.012 ( 0.000 -6.005 2.963) 6.696 15.117 ( 0.000 -7.804 3.181) 8.427 15.574 ( -0.000 4.825 1.745) 5.131 15.932 ( -0.000 12.654 1.450) 12.737 16.014 ( -0.000 8.314 -10.180) 13.143 18.317 ( 0.000 -2.202 -4.220) 4.760 18.643 ( 0.000 -4.768 6.449) 8.020 18.667 ( 0.000 -2.617 0.504) 2.665 20.124 ( 0.000 -13.349 6.759) 14.962 ======================= Grid point 32 (21/85) ======================= q-point: (-0.56 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 1.896 -6.066 -2.177) 6.718 1.453 ( -3.909 -0.403 -3.857) 5.506 2.198 ( -0.063 11.783 0.231) 11.786 2.362 ( -10.738 -10.552 1.857) 15.169 2.547 ( -2.809 -10.893 -6.074) 12.784 2.821 ( -7.960 -2.204 2.051) 8.510 2.930 ( 0.358 -2.146 3.812) 4.389 3.139 ( 0.295 -9.582 -3.581) 10.234 3.308 ( 11.881 -1.739 4.732) 12.906 3.544 ( 1.322 8.189 -7.997) 11.522 3.766 ( -2.343 -1.338 1.668) 3.171 3.898 ( -4.205 -1.534 9.785) 10.760 4.083 ( 0.323 -6.277 1.385) 6.437 4.279 ( 0.243 -4.857 5.794) 7.565 4.319 ( 3.576 6.174 -0.008) 7.134 4.497 ( -0.292 -10.603 11.219) 15.439 4.754 ( -6.430 0.749 -6.468) 9.151 4.924 ( 2.031 0.611 -5.017) 5.447 5.055 ( 3.899 0.359 -5.904) 7.084 5.319 ( -4.433 -7.700 -2.165) 9.144 5.517 ( 1.176 -3.484 -0.414) 3.700 5.744 ( -4.814 0.198 -5.552) 7.351 5.841 ( 3.682 -3.530 -5.470) 7.479 5.913 ( 1.805 5.319 -1.934) 5.941 5.955 ( -4.833 -5.019 5.176) 8.679 6.051 ( 0.209 -4.078 5.225) 6.632 6.372 ( 0.250 4.092 -4.039) 5.755 6.567 ( 1.003 -4.486 -0.670) 4.646 6.842 ( -6.422 -0.645 -0.388) 6.466 6.979 ( 9.197 -4.010 2.480) 10.335 7.238 ( -1.590 -1.455 2.251) 3.116 7.428 ( -3.590 -0.741 8.969) 9.690 7.646 ( 11.414 1.784 6.886) 13.449 8.441 ( -2.784 9.132 -0.134) 9.547 8.543 ( 2.661 -0.061 -4.413) 5.153 8.967 ( -3.815 9.701 2.508) 10.722 9.163 ( -5.767 -2.166 -4.377) 7.557 9.265 ( 4.430 -0.584 -4.237) 6.158 9.534 ( 0.568 -5.778 -0.660) 5.843 10.065 ( 0.016 5.927 -4.980) 7.742 10.107 ( 2.834 6.130 -4.824) 8.299 10.308 ( 1.624 14.892 7.956) 16.962 11.165 ( 0.388 -10.082 -2.374) 10.365 11.437 ( -1.502 -0.694 1.825) 2.464 11.515 ( -0.295 0.946 0.545) 1.131 12.391 ( -12.088 -9.153 9.399) 17.840 12.689 ( 11.160 -11.486 -0.380) 16.019 13.419 ( -0.603 9.418 -2.857) 9.860 15.044 ( -2.410 -5.377 5.582) 8.117 15.144 ( 1.611 -6.626 2.696) 7.333 15.588 ( -4.650 3.779 -0.951) 6.067 15.887 ( 5.147 7.281 -9.525) 13.048 16.076 ( 0.990 14.285 4.790) 15.099 18.260 ( -0.069 0.046 -1.461) 1.463 18.614 ( -3.615 -5.080 -1.341) 6.378 18.748 ( 4.751 -3.919 4.378) 7.556 20.165 ( -1.922 -12.082 5.849) 13.560 ======================= Grid point 33 (22/85) ======================= q-point: (-0.44 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 4.863 -2.656 1.355) 5.704 1.341 ( -6.664 -1.063 -2.377) 7.154 1.988 ( -21.586 -12.968 -8.086) 26.448 2.350 ( -8.627 2.220 5.198) 10.313 2.467 ( -3.070 -1.431 1.724) 3.801 2.687 ( -3.032 0.990 -4.624) 5.618 2.994 ( 2.888 -7.807 -0.446) 8.336 3.036 ( -5.119 0.696 1.944) 5.519 3.371 ( 3.701 1.921 -4.331) 6.012 3.571 ( -5.762 1.366 3.003) 6.639 3.779 ( -7.485 -2.885 -2.225) 8.325 4.022 ( -4.972 1.458 0.648) 5.222 4.091 ( 4.386 4.946 7.802) 10.226 4.209 ( -5.592 -0.492 1.573) 5.830 4.450 ( 3.914 0.684 1.362) 4.200 4.557 ( -3.022 -1.299 0.719) 3.367 4.671 ( 1.599 -2.237 3.042) 4.100 4.928 ( 9.745 -2.778 0.309) 10.138 5.021 ( 9.744 -3.431 -4.359) 11.213 5.163 ( 1.390 -2.385 -8.573) 9.007 5.436 ( -2.840 -4.160 -2.685) 5.708 5.643 ( 1.837 -3.349 -3.834) 5.412 5.803 ( 1.287 0.044 0.135) 1.295 5.905 ( -5.444 -0.436 3.040) 6.251 5.991 ( -5.551 -3.094 3.675) 7.341 6.097 ( -4.952 0.636 1.217) 5.139 6.314 ( 1.015 4.630 -4.521) 6.551 6.565 ( 2.816 -3.381 1.947) 4.811 6.748 ( -5.375 2.591 -3.649) 6.994 7.121 ( 10.310 -4.131 2.714) 11.433 7.260 ( -2.307 -1.182 3.635) 4.465 7.613 ( 2.738 -0.211 10.350) 10.708 7.824 ( 8.632 0.821 1.308) 8.769 8.350 ( -5.245 -0.897 -5.789) 7.863 8.584 ( 4.409 5.843 2.310) 7.676 8.948 ( -8.345 1.001 -2.748) 8.842 9.098 ( -0.782 2.591 1.711) 3.202 9.226 ( 3.096 0.622 -3.597) 4.787 9.514 ( -0.663 -3.737 0.749) 3.869 9.977 ( 5.423 3.067 -7.628) 9.849 10.119 ( 1.058 4.084 -0.132) 4.221 10.576 ( 2.532 15.448 9.861) 18.501 11.049 ( 1.603 -12.561 -4.899) 13.577 11.441 ( -2.807 -0.254 0.999) 2.990 11.520 ( -0.983 0.343 0.249) 1.070 12.331 ( -12.117 -5.949 3.061) 13.841 12.769 ( 10.112 -6.885 1.612) 12.340 13.422 ( 1.285 5.355 -0.994) 5.596 15.117 ( -2.017 -3.811 7.051) 8.264 15.167 ( 0.528 -3.932 1.783) 4.350 15.518 ( -6.115 2.438 -2.012) 6.884 15.803 ( 7.274 4.878 -10.003) 13.295 16.253 ( 0.789 10.028 5.612) 11.519 18.257 ( -0.774 1.925 0.660) 2.177 18.510 ( -3.821 -4.942 -2.984) 6.922 18.844 ( 6.730 -2.310 2.213) 7.451 20.166 ( -4.586 -7.391 3.061) 9.221 ======================= Grid point 34 (23/85) ======================= 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 5.557 -0.000 -0.000) 5.557 1.247 ( -8.254 0.000 0.000) 8.254 1.621 ( -27.793 0.000 0.000) 27.793 2.213 ( -29.293 0.000 0.000) 29.293 2.523 ( 5.134 -0.000 -0.000) 5.134 2.608 ( -11.606 0.000 0.000) 11.606 2.928 ( -1.956 0.000 0.000) 1.956 3.103 ( 5.880 -0.000 -0.000) 5.880 3.344 ( -1.760 0.000 0.000) 1.760 3.445 ( -16.164 0.000 0.000) 16.164 3.662 ( -5.370 0.000 0.000) 5.370 3.902 ( -5.823 0.000 0.000) 5.823 4.228 ( -1.429 0.000 0.000) 1.429 4.336 ( -2.269 0.000 0.000) 2.269 4.426 ( 2.776 -0.000 -0.000) 2.776 4.578 ( 7.195 -0.000 -0.000) 7.195 4.770 ( 6.824 -0.000 -0.000) 6.824 4.917 ( 4.763 -0.000 -0.000) 4.763 5.058 ( 10.121 -0.000 -0.000) 10.121 5.194 ( 11.792 -0.000 -0.000) 11.792 5.390 ( 1.892 -0.000 -0.000) 1.892 5.606 ( 2.080 -0.000 -0.000) 2.080 5.807 ( -3.032 0.000 0.000) 3.032 5.885 ( -10.023 0.000 0.000) 10.023 5.967 ( -5.036 0.000 0.000) 5.036 6.048 ( -0.602 0.000 0.000) 0.602 6.272 ( -4.686 0.000 0.000) 4.686 6.584 ( -8.066 0.000 0.000) 8.066 6.686 ( 1.646 -0.000 -0.000) 1.646 7.188 ( 2.757 -0.000 -0.000) 2.757 7.325 ( 9.697 -0.000 -0.000) 9.697 7.765 ( 2.563 -0.000 -0.000) 2.563 7.882 ( 7.891 -0.000 -0.000) 7.891 8.231 ( -5.743 0.000 0.000) 5.743 8.684 ( 5.496 -0.000 -0.000) 5.496 8.830 ( -8.401 0.000 0.000) 8.401 9.143 ( 0.846 -0.000 -0.000) 0.846 9.216 ( 3.193 -0.000 -0.000) 3.193 9.495 ( -2.656 0.000 0.000) 2.656 9.960 ( 5.836 -0.000 -0.000) 5.836 10.147 ( 2.121 -0.000 -0.000) 2.121 10.802 ( 3.195 -0.000 -0.000) 3.195 10.927 ( 2.827 -0.000 -0.000) 2.827 11.417 ( -4.254 0.000 0.000) 4.254 11.511 ( -1.391 0.000 0.000) 1.391 12.249 ( -9.883 0.000 0.000) 9.883 12.839 ( 7.544 -0.000 -0.000) 7.544 13.459 ( 3.983 -0.000 -0.000) 3.983 15.169 ( -0.151 0.000 0.000) 0.151 15.185 ( -1.013 0.000 0.000) 1.013 15.456 ( -4.655 0.000 0.000) 4.655 15.747 ( 3.717 -0.000 -0.000) 3.717 16.350 ( 1.656 -0.000 -0.000) 1.656 18.265 ( -1.639 0.000 0.000) 1.639 18.425 ( -3.649 0.000 0.000) 3.649 18.926 ( 8.339 -0.000 -0.000) 8.339 20.119 ( -7.203 0.000 0.000) 7.203 ======================= Grid point 41 (24/85) ======================= q-point: ( 0.44 -0.56 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 -2.993 0.307) 3.008 1.409 ( -0.000 -0.677 -2.253) 2.352 2.293 ( -0.000 5.313 2.240) 5.766 2.342 ( 0.000 -8.214 -7.922) 11.412 2.376 ( 0.000 -2.696 1.166) 2.938 2.830 ( 0.000 -10.313 -5.487) 11.682 2.954 ( -0.000 0.861 1.063) 1.368 3.120 ( -0.000 1.556 -2.312) 2.787 3.301 ( 0.000 -1.516 5.539) 5.743 3.606 ( -0.000 3.546 9.668) 10.298 3.795 ( 0.000 -0.705 0.881) 1.128 4.055 ( 0.000 1.434 7.462) 7.599 4.115 ( 0.000 -1.258 3.208) 3.446 4.321 ( 0.000 -6.501 1.028) 6.582 4.384 ( -0.000 6.399 0.089) 6.400 4.602 ( 0.000 -3.006 5.475) 6.246 4.690 ( -0.000 0.868 -6.303) 6.362 4.810 ( 0.000 -1.200 -1.140) 1.655 4.890 ( -0.000 -1.525 -5.327) 5.541 5.148 ( 0.000 -9.053 -12.780) 15.661 5.474 ( 0.000 -4.762 -3.198) 5.736 5.633 ( 0.000 -2.256 -4.836) 5.337 5.770 ( -0.000 2.531 1.572) 2.979 5.957 ( 0.000 0.452 2.528) 2.568 6.052 ( 0.000 0.983 3.479) 3.615 6.179 ( 0.000 -2.294 7.653) 7.990 6.293 ( -0.000 4.383 -5.996) 7.427 6.485 ( 0.000 -7.090 -2.542) 7.532 6.853 ( -0.000 0.510 -2.457) 2.509 6.951 ( 0.000 -2.358 2.671) 3.563 7.330 ( -0.000 3.819 4.505) 5.905 7.618 ( 0.000 -3.381 8.933) 9.552 7.700 ( 0.000 0.290 4.101) 4.111 8.415 ( 0.000 -1.698 -5.189) 5.460 8.526 ( -0.000 7.436 1.787) 7.647 9.057 ( -0.000 5.384 0.391) 5.398 9.105 ( 0.000 -1.796 -4.796) 5.121 9.173 ( -0.000 -0.105 -1.840) 1.843 9.520 ( 0.000 -3.594 1.917) 4.073 9.922 ( -0.000 3.263 -7.753) 8.412 10.110 ( -0.000 4.600 -0.726) 4.657 10.552 ( -0.000 15.991 9.831) 18.771 11.034 ( 0.000 -12.935 -5.180) 13.934 11.466 ( 0.000 -0.311 0.932) 0.982 11.530 ( -0.000 0.638 0.350) 0.728 12.510 ( 0.000 -7.059 -2.819) 7.601 12.607 ( 0.000 -6.096 7.522) 9.682 13.409 ( -0.000 5.600 -2.419) 6.100 15.140 ( 0.000 -4.755 6.385) 7.961 15.158 ( 0.000 -3.557 2.180) 4.171 15.612 ( -0.000 2.306 -1.207) 2.603 15.699 ( -0.000 5.410 -9.682) 11.091 16.247 ( -0.000 10.030 5.384) 11.384 18.265 ( -0.000 1.955 1.058) 2.223 18.554 ( 0.000 -5.415 -3.417) 6.403 18.774 ( 0.000 -2.536 2.562) 3.605 20.209 ( 0.000 -7.665 3.514) 8.433 ======================= Grid point 43 (25/85) ======================= q-point: (-0.44 0.44 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 4.138 -0.000 -0.000) 4.138 1.368 ( -4.147 0.000 0.000) 4.147 2.082 ( -22.504 0.000 0.000) 22.504 2.416 ( 9.071 -0.000 -0.000) 9.071 2.432 ( 4.935 -0.000 -0.000) 4.935 2.702 ( -6.694 0.000 0.000) 6.694 2.945 ( -2.155 0.000 0.000) 2.155 3.096 ( -0.078 0.000 0.000) 0.078 3.350 ( -0.947 0.000 0.000) 0.947 3.703 ( -7.403 0.000 0.000) 7.403 3.803 ( -2.172 0.000 0.000) 2.172 4.055 ( -15.436 0.000 0.000) 15.436 4.218 ( 0.901 -0.000 -0.000) 0.901 4.288 ( 3.244 -0.000 -0.000) 3.244 4.345 ( 8.738 -0.000 -0.000) 8.738 4.601 ( -5.306 0.000 0.000) 5.306 4.727 ( -2.102 0.000 0.000) 2.102 4.824 ( 4.503 -0.000 -0.000) 4.503 4.908 ( 4.694 -0.000 -0.000) 4.694 4.957 ( 12.242 -0.000 -0.000) 12.242 5.396 ( -1.076 0.000 0.000) 1.076 5.599 ( -0.469 0.000 0.000) 0.469 5.809 ( 1.270 -0.000 -0.000) 1.270 5.982 ( -0.041 0.000 0.000) 0.041 6.069 ( -5.522 0.000 0.000) 5.522 6.157 ( -10.719 0.000 0.000) 10.719 6.291 ( 2.423 -0.000 -0.000) 2.423 6.491 ( 10.666 -0.000 -0.000) 10.666 6.781 ( -8.443 0.000 0.000) 8.443 7.029 ( 10.843 -0.000 -0.000) 10.843 7.357 ( -6.746 0.000 0.000) 6.746 7.727 ( 3.349 -0.000 -0.000) 3.349 7.741 ( 4.327 -0.000 -0.000) 4.327 8.337 ( -4.579 0.000 0.000) 4.579 8.590 ( 3.837 -0.000 -0.000) 3.837 8.991 ( -8.081 0.000 0.000) 8.081 9.108 ( 4.093 -0.000 -0.000) 4.093 9.163 ( 1.472 -0.000 -0.000) 1.472 9.530 ( -1.106 0.000 0.000) 1.106 9.870 ( 3.239 -0.000 -0.000) 3.239 10.119 ( 0.793 -0.000 -0.000) 0.793 10.760 ( 1.239 -0.000 -0.000) 1.239 10.890 ( 1.128 -0.000 -0.000) 1.128 11.467 ( -1.321 0.000 0.000) 1.321 11.531 ( -0.670 0.000 0.000) 0.670 12.422 ( -7.975 0.000 0.000) 7.975 12.698 ( 7.000 -0.000 -0.000) 7.000 13.408 ( 1.529 -0.000 -0.000) 1.529 15.170 ( -0.004 0.000 0.000) 0.004 15.196 ( -0.291 0.000 0.000) 0.291 15.554 ( -5.935 0.000 0.000) 5.935 15.661 ( 5.591 -0.000 -0.000) 5.591 16.331 ( 0.495 -0.000 -0.000) 0.495 18.287 ( -0.709 0.000 0.000) 0.709 18.484 ( -2.319 0.000 0.000) 2.319 18.808 ( 3.967 -0.000 -0.000) 3.967 20.209 ( -2.570 0.000 0.000) 2.570 ======================= Grid point 95 (26/85) ======================= q-point: ( 0.11 0.11 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.000 0.000 10.106) 10.106 1.048 ( 0.000 -0.000 10.106) 10.106 1.832 ( 0.000 0.000 18.549) 18.549 1.832 ( 0.000 -0.000 18.549) 18.549 2.227 ( -0.000 0.000 -10.049) 10.049 2.421 ( 0.000 -0.000 36.918) 36.918 3.010 ( 0.000 -0.000 6.779) 6.779 3.010 ( 0.000 -0.000 6.779) 6.779 3.618 ( 0.000 0.000 6.209) 6.209 3.618 ( -0.000 -0.000 6.209) 6.209 3.686 ( -0.000 0.000 -8.816) 8.816 3.762 ( 0.000 -0.000 11.468) 11.468 4.318 ( 0.000 0.000 -1.928) 1.928 4.318 ( -0.000 -0.000 -1.928) 1.928 4.329 ( -0.000 0.000 -23.132) 23.132 4.571 ( 0.000 -0.000 0.726) 0.726 4.639 ( -0.000 0.000 -3.139) 3.139 4.639 ( -0.000 0.000 -3.139) 3.139 5.356 ( 0.000 0.000 -0.682) 0.682 5.356 ( -0.000 -0.000 -0.682) 0.682 5.561 ( -0.000 0.000 -4.757) 4.757 5.589 ( 0.000 -0.000 4.310) 4.310 5.589 ( 0.000 -0.000 4.310) 4.310 6.013 ( -0.000 0.000 -0.136) 0.136 6.089 ( 0.000 -0.000 10.936) 10.936 6.089 ( 0.000 -0.000 10.936) 10.936 6.214 ( 0.000 0.000 0.204) 0.204 6.214 ( -0.000 -0.000 0.204) 0.204 6.406 ( -0.000 0.000 -0.603) 0.603 7.169 ( -0.000 0.000 -0.161) 0.161 7.740 ( 0.000 -0.000 2.264) 2.264 7.796 ( -0.000 0.000 -9.500) 9.500 7.796 ( -0.000 0.000 -9.500) 9.500 8.498 ( -0.000 0.000 -8.047) 8.047 8.498 ( -0.000 -0.000 -8.047) 8.047 8.621 ( 0.000 -0.000 13.041) 13.041 9.332 ( 0.000 0.000 3.523) 3.523 9.332 ( 0.000 -0.000 3.523) 3.523 9.529 ( 0.000 -0.000 3.999) 3.999 9.890 ( -0.000 0.000 -7.916) 7.916 10.540 ( 0.000 0.000 -10.618) 10.618 10.540 ( -0.000 0.000 -10.618) 10.618 11.273 ( 0.000 -0.000 17.335) 17.335 11.311 ( 0.000 0.000 2.474) 2.474 11.311 ( 0.000 -0.000 2.474) 2.474 11.449 ( 0.000 -0.000 0.055) 0.055 13.128 ( 0.000 0.000 1.408) 1.408 13.128 ( -0.000 -0.000 1.408) 1.408 15.132 ( 0.000 0.000 -0.303) 0.303 15.132 ( -0.000 -0.000 -0.303) 0.303 15.280 ( 0.000 -0.000 3.446) 3.446 16.192 ( 0.000 0.000 -7.602) 7.602 16.192 ( 0.000 -0.000 -7.602) 7.602 18.425 ( 0.000 -0.000 4.377) 4.377 18.425 ( 0.000 -0.000 4.377) 4.377 18.908 ( -0.000 0.000 -13.146) 13.146 20.043 ( 0.000 -0.000 4.599) 4.599 ======================= Grid point 96 (27/85) ======================= q-point: ( 0.22 0.11 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -8.636 -4.986 7.789) 12.653 1.302 ( 5.351 3.090 8.150) 10.228 2.010 ( -6.529 -3.769 13.103) 15.117 2.077 ( 2.844 1.642 -2.485) 4.118 2.153 ( 8.356 4.824 1.889) 9.832 2.970 ( -3.803 -2.195 23.928) 24.327 3.195 ( 0.720 0.416 9.642) 9.678 3.260 ( 3.844 2.220 15.666) 16.283 3.449 ( -3.421 -1.975 -12.692) 13.293 3.609 ( -8.229 -4.751 0.640) 9.524 3.687 ( -1.872 -1.081 -2.556) 3.348 3.841 ( 7.740 4.469 -9.733) 13.214 4.136 ( -3.367 -1.944 6.148) 7.274 4.272 ( 2.611 1.507 -1.928) 3.579 4.319 ( 5.295 3.057 2.845) 6.743 4.507 ( -8.562 -4.943 -0.989) 9.936 4.622 ( 0.542 0.313 -0.226) 0.665 4.695 ( 6.672 3.852 1.589) 7.866 5.260 ( -3.783 -2.184 -3.950) 5.889 5.340 ( 2.341 1.351 -4.922) 5.615 5.529 ( 4.427 2.556 -0.571) 5.144 5.660 ( -5.689 -3.284 6.598) 9.311 5.740 ( 2.279 1.316 7.164) 7.632 5.981 ( -2.101 -1.213 0.545) 2.487 6.082 ( -7.685 -4.437 -2.101) 9.119 6.230 ( -8.016 -4.628 8.496) 12.564 6.290 ( 8.439 4.872 4.493) 10.731 6.375 ( 6.541 3.776 6.926) 10.248 6.410 ( 3.443 1.988 -1.045) 4.111 7.157 ( -1.687 -0.974 0.040) 1.948 7.540 ( -9.013 -5.204 -8.967) 13.738 7.648 ( 2.378 1.373 -9.383) 9.777 7.755 ( 2.151 1.242 -4.846) 5.445 8.308 ( -4.334 -2.502 -5.906) 7.741 8.439 ( 6.100 3.522 -5.081) 8.685 8.814 ( -0.362 -0.209 7.697) 7.709 9.339 ( -4.244 -2.450 1.812) 5.225 9.404 ( 2.111 1.219 1.411) 2.817 9.603 ( 0.235 0.136 3.467) 3.478 9.801 ( 3.445 1.989 -3.875) 5.553 10.266 ( -6.812 -3.933 -9.365) 12.230 10.457 ( 9.804 5.660 -10.498) 15.439 11.283 ( -8.393 -4.846 5.267) 11.031 11.364 ( 0.621 0.358 1.435) 1.604 11.456 ( 0.806 0.465 0.245) 0.962 11.653 ( 4.369 2.522 17.346) 18.064 13.085 ( -3.468 -2.002 -0.413) 4.026 13.206 ( 4.588 2.649 0.534) 5.325 15.064 ( -6.932 -4.002 0.427) 8.015 15.185 ( 3.902 2.253 1.502) 4.749 15.357 ( 1.586 0.916 3.150) 3.644 15.957 ( -7.610 -4.394 -7.698) 11.682 16.156 ( 9.016 5.205 -7.344) 12.740 18.490 ( -2.340 -1.351 5.180) 5.843 18.527 ( 0.891 0.514 4.717) 4.828 18.685 ( 0.539 0.311 -10.957) 10.975 20.112 ( -2.750 -1.587 4.997) 5.920 ======================= Grid point 97 (28/85) ======================= q-point: ( 0.33 0.11 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -9.333 -5.388 3.831) 11.437 1.420 ( 0.703 0.406 0.921) 1.228 2.089 ( 9.848 5.686 -4.771) 12.332 2.145 ( -7.522 -4.343 10.001) 13.246 2.326 ( 4.633 2.675 9.235) 10.673 3.128 ( -8.489 -4.901 -4.560) 10.811 3.170 ( -3.086 -1.782 -8.440) 9.162 3.291 ( -4.930 -2.847 13.603) 14.746 3.460 ( 0.931 0.538 -5.457) 5.562 3.571 ( 2.691 1.554 0.701) 3.186 3.683 ( 0.280 0.162 5.504) 5.513 3.826 ( 6.120 3.533 -3.107) 7.719 4.116 ( -4.453 -2.571 1.293) 5.302 4.324 ( -6.692 -3.864 -1.933) 7.966 4.346 ( -4.444 -2.566 3.188) 6.041 4.468 ( -0.632 -0.365 3.313) 3.393 4.702 ( 2.032 1.173 7.170) 7.544 4.825 ( 7.707 4.450 2.832) 9.339 5.149 ( -0.244 -0.141 -4.191) 4.201 5.282 ( 2.762 1.595 -3.985) 5.104 5.634 ( 5.508 3.180 3.299) 7.165 5.678 ( -8.581 -4.954 6.038) 11.603 5.751 ( -7.043 -4.066 -3.791) 8.973 5.966 ( -0.944 -0.545 -1.854) 2.151 6.055 ( 0.527 0.304 4.194) 4.238 6.264 ( -4.655 -2.688 5.950) 8.019 6.412 ( 10.025 5.788 -4.879) 12.562 6.427 ( -1.713 -0.989 1.633) 2.565 6.600 ( 2.212 1.277 11.352) 11.636 7.137 ( -4.550 -2.627 1.398) 5.437 7.271 ( -8.336 -4.813 -8.040) 12.542 7.545 ( 5.904 3.409 -5.864) 8.992 7.660 ( 2.846 1.643 -7.044) 7.773 8.205 ( -1.879 -1.085 -1.274) 2.516 8.471 ( 6.491 3.748 0.125) 7.497 8.875 ( -2.265 -1.308 0.639) 2.693 9.304 ( -3.623 -2.092 -0.649) 4.234 9.430 ( 2.094 1.209 -1.513) 2.852 9.645 ( -0.652 -0.376 1.376) 1.568 9.819 ( 2.668 1.540 0.997) 3.238 10.078 ( -1.452 -0.838 -4.699) 4.989 10.387 ( 10.125 5.846 -10.889) 15.977 11.282 ( -6.307 -3.641 4.358) 8.487 11.382 ( -0.595 -0.344 0.703) 0.983 11.475 ( 0.990 0.571 0.467) 1.235 11.980 ( -3.299 -1.905 17.021) 17.442 13.042 ( -0.949 -0.548 -0.630) 1.263 13.246 ( 3.516 2.030 -1.802) 4.441 14.998 ( -6.828 -3.942 1.783) 8.084 15.273 ( 3.377 1.950 2.913) 4.868 15.414 ( 0.089 0.051 1.852) 1.855 15.762 ( -4.667 -2.694 -4.599) 7.085 16.139 ( 9.946 5.742 -7.355) 13.638 18.458 ( -1.951 -1.127 -6.040) 6.447 18.603 ( -1.206 -0.696 3.528) 3.793 18.634 ( 1.712 0.989 4.133) 4.582 20.159 ( -5.059 -2.921 5.499) 8.023 ======================= Grid point 98 (29/85) ======================= q-point: (-0.56 0.11 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -7.441 -4.296 1.828) 8.784 1.391 ( -1.184 -0.684 -3.005) 3.302 2.104 ( 6.339 3.660 -4.041) 8.361 2.137 ( -18.163 -10.486 5.706) 21.735 2.561 ( 3.051 1.762 9.542) 10.172 2.909 ( -4.572 -2.639 -8.994) 10.428 3.090 ( 1.772 1.023 -4.796) 5.214 3.345 ( 2.159 1.247 -5.382) 5.931 3.443 ( -2.904 -1.677 7.409) 8.132 3.579 ( -7.942 -4.585 -5.659) 10.776 3.594 ( -1.741 -1.005 -0.185) 2.018 3.846 ( 7.557 4.363 -3.974) 9.589 4.091 ( -5.958 -3.440 0.005) 6.879 4.358 ( -4.448 -2.568 9.208) 10.544 4.360 ( 0.457 0.264 4.018) 4.052 4.449 ( -1.870 -1.080 -0.097) 2.161 4.764 ( -7.409 -4.278 1.538) 8.693 4.921 ( 2.843 1.641 -1.130) 3.472 5.155 ( 6.375 3.681 -0.328) 7.368 5.284 ( 3.391 1.958 0.397) 3.936 5.510 ( -5.306 -3.064 -6.774) 9.134 5.701 ( -7.405 -4.275 6.720) 10.875 5.809 ( 0.898 0.518 7.285) 7.359 5.864 ( -2.881 -1.664 -6.197) 7.033 6.063 ( -2.036 -1.176 -1.749) 2.930 6.343 ( 5.642 3.258 -12.469) 14.068 6.377 ( 1.503 0.868 3.846) 4.219 6.452 ( -2.875 -1.660 6.200) 7.033 6.705 ( -8.099 -4.676 0.561) 9.369 7.094 ( -6.359 -3.671 2.462) 7.745 7.179 ( 5.114 2.953 3.604) 6.918 7.611 ( 8.922 5.151 2.105) 10.515 7.621 ( 6.852 3.956 -3.554) 8.673 8.214 ( 0.820 0.474 3.111) 3.252 8.587 ( 4.919 2.840 4.502) 7.248 8.786 ( -4.386 -2.532 -5.649) 7.587 9.214 ( -3.831 -2.212 -4.133) 6.054 9.397 ( 1.206 0.696 -4.213) 4.437 9.637 ( -1.739 -1.004 -0.587) 2.092 9.892 ( 1.603 0.925 4.422) 4.794 10.086 ( 5.577 3.220 2.357) 6.857 10.303 ( 9.543 5.509 -11.559) 15.970 11.282 ( -5.328 -3.076 3.231) 6.950 11.379 ( -1.096 -0.633 0.114) 1.271 11.492 ( 0.343 0.198 0.500) 0.638 12.150 ( -11.920 -6.882 11.748) 18.096 13.070 ( 2.643 1.526 3.060) 4.321 13.221 ( 2.336 1.348 -4.816) 5.519 14.972 ( -5.445 -3.143 3.675) 7.282 15.325 ( -0.932 -0.538 0.062) 1.079 15.425 ( -1.556 -0.899 0.486) 1.862 15.735 ( 2.923 1.688 3.813) 5.092 16.122 ( 10.160 5.866 -8.367) 14.410 18.336 ( -0.474 -0.274 -5.327) 5.355 18.617 ( -3.469 -2.003 1.045) 4.139 18.761 ( 2.561 1.479 6.273) 6.936 20.185 ( -6.915 -3.993 5.104) 9.477 ======================= Grid point 99 (30/85) ======================= q-point: (-0.44 0.11 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -4.030 -2.327 1.895) 5.024 1.295 ( -3.688 -2.129 -4.248) 6.015 1.944 ( -28.084 -16.214 5.161) 32.836 2.110 ( 0.474 0.273 -1.616) 1.706 2.632 ( -6.838 -3.948 -9.331) 12.223 2.664 ( -8.850 -5.110 -11.040) 15.043 2.894 ( 0.455 0.262 -1.649) 1.731 3.258 ( 1.231 0.711 -5.670) 5.845 3.443 ( -1.962 -1.133 -6.408) 6.797 3.521 ( -11.156 -6.441 3.236) 13.283 3.722 ( 8.600 4.965 15.142) 18.108 3.817 ( -0.006 -0.004 -9.640) 9.640 4.029 ( 3.487 2.013 2.515) 4.747 4.246 ( -4.465 -2.578 -7.426) 9.040 4.491 ( -2.338 -1.350 -1.100) 2.915 4.578 ( 2.582 1.491 9.965) 10.402 4.663 ( -9.267 -5.350 4.668) 11.674 4.916 ( 3.974 2.294 -0.238) 4.595 5.195 ( 4.958 2.862 -1.754) 5.987 5.327 ( 1.515 0.875 -1.404) 2.243 5.475 ( 2.238 1.292 3.557) 4.397 5.631 ( -4.902 -2.830 -5.273) 7.736 5.799 ( -4.509 -2.603 4.120) 6.639 5.893 ( -5.702 -3.292 3.697) 7.551 6.030 ( -1.401 -0.809 2.106) 2.655 6.142 ( 3.218 1.858 -14.322) 14.796 6.337 ( 0.539 0.311 -7.205) 7.232 6.550 ( -8.847 -5.108 -2.775) 10.585 6.563 ( -3.765 -2.174 7.018) 8.255 7.122 ( -2.843 -1.641 7.101) 7.823 7.386 ( 10.144 5.857 4.374) 12.503 7.689 ( 8.270 4.775 1.138) 9.617 7.766 ( 7.381 4.261 2.744) 8.953 8.328 ( 1.802 1.040 5.184) 5.586 8.601 ( -4.476 -2.584 -5.816) 7.781 8.718 ( 1.110 0.641 4.696) 4.867 9.098 ( -1.599 -0.923 -3.659) 4.099 9.318 ( 0.331 0.191 -5.122) 5.136 9.588 ( -2.713 -1.567 -1.727) 3.578 10.010 ( 3.317 1.915 4.785) 6.129 10.203 ( 8.686 5.015 -11.516) 15.271 10.267 ( 7.856 4.535 8.037) 12.119 11.266 ( -4.807 -2.775 1.689) 5.802 11.359 ( -1.499 -0.866 -0.685) 1.862 11.499 ( -0.513 -0.296 0.356) 0.691 12.147 ( -14.934 -8.622 7.329) 18.737 13.138 ( 1.936 1.118 -6.804) 7.162 13.202 ( 2.605 1.504 7.361) 7.952 15.001 ( -4.069 -2.349 5.832) 7.490 15.277 ( -2.385 -1.377 -1.974) 3.388 15.404 ( -2.581 -1.490 0.290) 2.994 15.931 ( 6.681 3.857 9.591) 12.308 16.067 ( 9.761 5.635 -11.398) 16.029 18.259 ( 0.193 0.111 -3.093) 3.101 18.559 ( -4.806 -2.775 -1.686) 5.800 18.908 ( 4.724 2.728 4.977) 7.385 20.166 ( -8.402 -4.851 2.744) 10.083 ======================= Grid point 100 (31/85) ======================= q-point: (-0.33 0.11 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -1.919 -1.108 2.144) 3.084 1.162 ( -6.114 -3.530 -3.421) 7.845 1.671 ( -32.075 -18.518 4.131) 37.266 1.797 ( -21.893 -12.640 -19.750) 32.080 2.239 ( -27.981 -16.155 -10.759) 34.054 2.476 ( 6.635 3.831 1.016) 7.728 2.980 ( -3.895 -2.248 3.938) 5.978 3.267 ( 11.388 6.575 0.394) 13.156 3.270 ( -4.025 -2.324 -5.048) 6.862 3.404 ( -6.277 -3.624 -5.436) 9.060 3.670 ( -4.606 -2.659 0.695) 5.364 3.879 ( -4.853 -2.802 -8.129) 9.873 4.160 ( 7.652 4.418 0.755) 8.869 4.202 ( -2.600 -1.501 5.642) 6.392 4.414 ( 2.972 1.716 2.777) 4.415 4.589 ( 2.263 1.307 0.973) 2.789 4.903 ( 3.333 1.924 12.510) 13.088 4.999 ( 5.598 3.232 0.333) 6.472 5.239 ( 3.425 1.978 -9.273) 10.081 5.281 ( 5.463 3.154 4.883) 7.977 5.527 ( -5.174 -2.987 0.432) 5.990 5.577 ( 1.761 1.017 2.901) 3.542 5.804 ( -1.831 -1.057 -0.273) 2.131 5.847 ( -5.152 -2.974 0.067) 5.949 5.951 ( 2.676 1.545 -9.804) 10.279 6.056 ( -5.821 -3.361 3.246) 7.465 6.174 ( -0.435 -0.251 -9.364) 9.377 6.425 ( -7.957 -4.594 0.061) 9.189 6.596 ( -8.040 -4.642 5.052) 10.570 7.253 ( 2.825 1.631 6.242) 7.043 7.506 ( 8.321 4.804 -2.834) 10.018 7.858 ( 7.902 4.562 5.476) 10.641 7.860 ( 5.253 3.033 -1.698) 6.299 8.248 ( -6.597 -3.809 -5.438) 9.360 8.671 ( 4.154 2.398 8.767) 9.993 8.744 ( -2.349 -1.356 -0.510) 2.760 9.084 ( 2.341 1.352 1.219) 2.966 9.246 ( 0.123 0.071 -2.166) 2.171 9.516 ( -3.412 -1.970 -2.234) 4.529 10.109 ( 7.057 4.074 -8.926) 12.086 10.125 ( 2.885 1.665 3.431) 4.782 10.537 ( 8.671 5.006 9.985) 14.141 11.223 ( -4.371 -2.523 -0.527) 5.074 11.313 ( -2.244 -1.296 -2.154) 3.370 11.493 ( -1.160 -0.669 0.146) 1.347 12.099 ( -11.869 -6.852 5.953) 14.942 13.041 ( 2.636 1.522 -6.502) 7.179 13.385 ( 1.605 0.927 10.020) 10.190 15.082 ( -3.425 -1.978 7.907) 8.841 15.216 ( -1.439 -0.831 -2.108) 2.685 15.384 ( -3.010 -1.738 1.450) 3.766 15.932 ( 7.841 4.527 -15.375) 17.843 16.190 ( 5.988 3.457 9.647) 11.869 18.224 ( 0.189 0.109 -1.144) 1.165 18.454 ( -4.599 -2.655 -3.167) 6.183 19.045 ( 7.329 4.231 1.878) 8.669 20.073 ( -9.470 -5.468 -1.225) 11.004 ======================= Grid point 101 (32/85) ======================= q-point: (-0.22 0.11 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -9.170 -5.294 1.285) 10.666 1.024 ( -13.178 -7.608 -4.720) 15.931 1.144 ( -19.484 -11.249 -14.358) 26.689 1.233 ( -24.445 -14.113 -12.989) 31.072 1.812 ( -44.831 -25.883 18.089) 54.836 2.644 ( 6.007 3.468 4.955) 8.524 2.930 ( -2.370 -1.368 -1.846) 3.301 3.160 ( -1.752 -1.011 -7.035) 7.319 3.262 ( -1.502 -0.867 -1.063) 2.034 3.460 ( 9.114 5.262 -0.812) 10.555 3.628 ( -4.905 -2.832 -4.679) 7.346 3.715 ( -5.557 -3.209 10.025) 11.903 4.130 ( -7.452 -4.302 0.681) 8.631 4.242 ( 4.774 2.756 0.903) 5.586 4.654 ( 7.115 4.108 5.675) 9.985 4.688 ( 7.936 4.582 1.032) 9.221 5.003 ( 0.403 0.233 -2.893) 2.930 5.082 ( 9.446 5.453 -2.810) 11.263 5.178 ( 8.508 4.912 -4.717) 10.897 5.491 ( 0.698 0.403 8.989) 9.025 5.519 ( -2.023 -1.168 3.941) 4.581 5.548 ( 2.192 1.266 -6.095) 6.600 5.730 ( 2.603 1.503 -7.388) 7.975 5.797 ( -1.727 -0.997 -0.602) 2.084 5.867 ( 1.164 0.672 -2.961) 3.251 5.925 ( -2.208 -1.275 -8.021) 8.417 6.118 ( -10.982 -6.340 9.165) 15.646 6.354 ( -8.392 -4.845 2.658) 10.049 6.553 ( -9.876 -5.702 1.191) 11.466 7.373 ( 8.866 5.119 -2.066) 10.444 7.531 ( 5.756 3.323 -2.844) 7.230 7.804 ( -0.429 -0.248 -5.585) 5.607 8.018 ( 5.486 3.167 2.302) 6.740 8.170 ( -2.457 -1.419 2.773) 3.968 8.691 ( 0.185 0.107 -3.020) 3.028 8.842 ( 3.767 2.175 3.959) 5.882 9.152 ( 1.683 0.971 2.840) 3.441 9.266 ( 0.705 0.407 1.540) 1.742 9.416 ( -4.306 -2.486 -2.611) 5.616 10.096 ( 4.189 2.418 2.304) 5.357 10.189 ( 1.260 0.727 0.552) 1.556 10.809 ( 7.955 4.593 8.426) 12.465 11.137 ( -3.644 -2.104 -3.810) 5.677 11.221 ( -3.517 -2.030 -4.234) 5.866 11.479 ( -1.324 -0.764 0.003) 1.528 12.053 ( -5.669 -3.273 -2.149) 6.889 12.982 ( 3.844 2.220 -4.172) 6.092 13.562 ( 4.052 2.340 1.235) 4.840 15.144 ( -1.774 -1.024 -1.414) 2.489 15.167 ( -0.264 -0.153 -2.153) 2.174 15.383 ( -1.546 -0.893 -0.574) 1.875 15.806 ( 0.014 0.008 5.872) 5.872 16.391 ( 3.114 1.798 5.879) 6.891 18.223 ( -0.621 -0.358 1.752) 1.893 18.354 ( -2.958 -1.708 -2.444) 4.200 19.147 ( 9.286 5.361 -1.457) 10.821 19.906 ( -9.734 -5.620 -3.273) 11.706 ======================= Grid point 102 (33/85) ======================= q-point: (-0.11 0.11 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -15.680 -9.053 2.750) 18.314 0.749 ( -19.294 -11.139 13.535) 26.068 1.069 ( -3.089 -1.783 7.729) 8.512 1.070 ( -5.748 -3.319 5.848) 8.846 1.768 ( -39.908 -23.041 30.601) 55.317 2.637 ( -4.427 -2.556 -5.920) 7.822 2.989 ( 5.131 2.962 3.822) 7.051 3.001 ( -1.379 -0.796 -6.174) 6.376 3.314 ( 0.470 0.271 6.266) 6.289 3.326 ( 3.211 1.854 -9.084) 9.811 3.713 ( -1.869 -1.079 6.759) 7.095 3.849 ( -9.189 -5.305 11.186) 15.417 4.146 ( 0.773 0.446 6.016) 6.082 4.215 ( -3.222 -1.860 -7.624) 8.483 4.686 ( 3.605 2.081 -7.009) 8.152 4.746 ( 7.481 4.319 -6.477) 10.797 4.947 ( -2.309 -1.333 -2.829) 3.887 4.953 ( 4.810 2.777 -13.381) 14.488 5.228 ( 4.094 2.364 -0.151) 4.730 5.475 ( 9.192 5.307 -1.705) 10.750 5.625 ( 4.857 2.804 2.329) 6.073 5.638 ( -4.059 -2.343 -0.436) 4.707 5.640 ( 0.408 0.235 -0.693) 0.837 5.751 ( -3.542 -2.045 0.284) 4.100 5.811 ( -4.303 -2.484 -2.681) 5.645 5.869 ( 5.931 3.424 -0.950) 6.914 6.192 ( -5.006 -2.890 9.135) 10.810 6.304 ( -8.786 -5.073 2.761) 10.514 6.413 ( -8.815 -5.089 0.067) 10.178 7.306 ( -2.533 -1.463 -8.181) 8.688 7.566 ( 4.527 2.614 0.282) 5.235 7.821 ( 10.393 6.000 1.440) 12.086 8.058 ( 1.755 1.013 -2.727) 3.398 8.236 ( -2.725 -1.573 7.145) 7.807 8.646 ( 3.260 1.882 -4.641) 5.976 8.874 ( -3.643 -2.103 -3.241) 5.311 9.174 ( -0.525 -0.303 -3.539) 3.591 9.218 ( 0.303 0.175 3.257) 3.275 9.432 ( -0.377 -0.218 3.344) 3.372 10.166 ( -0.686 -0.396 -3.590) 3.677 10.362 ( 10.079 5.819 15.755) 19.588 10.982 ( 1.957 1.130 -1.190) 2.554 10.988 ( -2.207 -1.274 -8.713) 9.078 11.110 ( -0.745 -0.430 0.145) 0.872 11.464 ( -1.076 -0.621 -0.039) 1.244 11.751 ( -15.405 -8.894 -15.459) 23.567 12.986 ( 4.788 2.764 -1.297) 5.679 13.363 ( -11.891 -6.865 -10.181) 17.093 15.058 ( 2.456 1.418 -2.126) 3.544 15.133 ( 0.906 0.523 -2.067) 2.317 15.325 ( -4.964 -2.866 0.327) 5.741 16.155 ( 8.995 5.193 10.767) 14.960 16.461 ( -0.896 -0.517 0.218) 1.057 18.296 ( 0.588 0.339 5.368) 5.411 18.309 ( -0.617 -0.356 0.038) 0.713 19.223 ( 9.493 5.481 -4.905) 12.009 19.820 ( -1.865 -1.077 4.287) 4.797 ======================= Grid point 105 (34/85) ======================= q-point: ( 0.22 0.22 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 -12.335 2.642) 12.614 1.420 ( -0.000 7.836 2.887) 8.351 1.972 ( -0.000 8.778 -6.271) 10.788 2.214 ( 0.000 -2.378 10.698) 10.959 2.282 ( -0.000 5.003 10.140) 11.307 3.199 ( 0.000 -8.273 -8.643) 11.964 3.269 ( 0.000 -11.881 -6.273) 13.436 3.343 ( 0.000 -4.050 3.948) 5.656 3.410 ( 0.000 -2.691 14.811) 15.053 3.551 ( -0.000 2.900 -8.180) 8.679 3.707 ( -0.000 6.029 6.155) 8.616 3.719 ( -0.000 3.436 -2.480) 4.238 4.206 ( 0.000 -8.500 3.368) 9.143 4.298 ( 0.000 -5.325 4.748) 7.134 4.415 ( 0.000 0.277 3.503) 3.514 4.491 ( 0.000 -13.012 -1.385) 13.085 4.683 ( -0.000 11.498 9.366) 14.830 4.727 ( -0.000 10.015 -0.031) 10.015 5.213 ( 0.000 -1.947 -3.471) 3.980 5.234 ( -0.000 1.589 -4.387) 4.666 5.546 ( -0.000 5.691 3.259) 6.558 5.795 ( 0.000 -7.975 2.015) 8.225 5.819 ( 0.000 -0.817 5.678) 5.737 5.941 ( 0.000 -6.894 0.473) 6.910 6.117 ( -0.000 2.273 -0.820) 2.416 6.244 ( -0.000 6.997 -3.988) 8.054 6.315 ( -0.000 -0.035 -2.489) 2.490 6.475 ( 0.000 -4.460 10.401) 11.317 6.553 ( 0.000 2.021 10.798) 10.985 7.187 ( -0.000 1.744 2.699) 3.213 7.416 ( 0.000 -3.137 -8.385) 8.953 7.429 ( 0.000 -5.051 -8.889) 10.224 7.612 ( -0.000 -1.361 -9.486) 9.583 8.259 ( -0.000 0.006 -1.574) 1.574 8.381 ( -0.000 8.461 -0.544) 8.479 8.901 ( 0.000 -0.662 1.512) 1.650 9.365 ( 0.000 -1.845 -0.700) 1.974 9.384 ( 0.000 -1.465 -1.144) 1.859 9.650 ( 0.000 -0.549 1.643) 1.733 9.787 ( -0.000 6.244 1.472) 6.416 10.128 ( 0.000 -3.318 -7.544) 8.241 10.262 ( -0.000 7.741 -9.537) 12.283 11.346 ( 0.000 -3.910 1.292) 4.118 11.385 ( 0.000 -0.404 1.993) 2.033 11.462 ( -0.000 0.972 0.424) 1.061 12.013 ( 0.000 -1.747 21.481) 21.552 13.039 ( 0.000 -9.477 -1.959) 9.677 13.220 ( -0.000 10.175 -1.625) 10.304 15.102 ( 0.000 -6.209 1.903) 6.494 15.190 ( 0.000 -1.821 3.161) 3.648 15.424 ( -0.000 4.083 2.751) 4.923 15.853 ( 0.000 -2.430 -6.132) 6.595 16.001 ( -0.000 8.806 -8.293) 12.096 18.480 ( -0.000 -2.255 -8.037) 8.347 18.600 ( 0.000 -2.144 6.184) 6.546 18.628 ( -0.000 1.904 3.792) 4.243 20.207 ( 0.000 -4.766 6.027) 7.684 ======================= Grid point 106 (35/85) ======================= q-point: (-0.67 0.22 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -1.510 -10.804 -1.781) 11.054 1.438 ( -3.321 6.659 -2.764) 7.938 1.963 ( 6.718 10.699 -4.332) 13.355 2.381 ( -7.670 -4.354 11.724) 14.671 2.530 ( 0.829 4.590 12.251) 13.109 2.993 ( -4.889 -11.322 -8.197) 14.809 3.061 ( 1.944 -4.255 -4.287) 6.345 3.322 ( -0.680 -1.684 -4.675) 5.015 3.389 ( 4.631 -2.654 -4.181) 6.780 3.621 ( 0.743 -1.436 -4.957) 5.214 3.733 ( 0.369 -1.143 8.042) 8.132 3.781 ( -6.535 6.933 -0.682) 9.552 4.205 ( -5.065 -6.738 3.966) 9.315 4.306 ( 4.038 -8.400 1.292) 9.409 4.413 ( -0.087 -9.735 0.796) 9.768 4.486 ( -3.389 -3.851 5.457) 7.490 4.793 ( 4.387 2.148 1.193) 5.028 4.888 ( 1.234 5.810 3.842) 7.074 5.117 ( -5.096 -0.269 -1.675) 5.371 5.254 ( 2.041 9.640 1.476) 9.964 5.633 ( -6.154 -4.747 -3.645) 8.584 5.725 ( 4.868 -1.492 3.278) 6.056 5.840 ( -5.706 -1.624 2.609) 6.481 5.924 ( -2.547 -0.865 -2.502) 3.673 6.106 ( -2.640 -2.139 0.791) 3.488 6.182 ( 8.652 -0.050 -9.959) 13.192 6.303 ( 4.041 5.333 -1.246) 6.806 6.576 ( -7.063 -3.923 7.216) 10.833 6.775 ( 2.447 -0.882 9.354) 9.709 7.155 ( -7.302 -7.173 -5.819) 11.774 7.254 ( -7.200 2.604 2.074) 7.932 7.385 ( 12.159 -3.476 -2.205) 12.837 7.505 ( 7.278 3.617 -2.958) 8.649 8.253 ( -3.373 3.083 2.175) 5.061 8.489 ( 4.587 7.090 4.310) 9.481 8.861 ( -2.735 -0.273 -3.930) 4.796 9.291 ( -4.235 -2.433 -3.180) 5.829 9.360 ( 2.957 -1.149 -3.349) 4.614 9.651 ( -0.178 -2.705 -0.370) 2.736 9.891 ( -0.552 6.565 5.164) 8.371 10.020 ( 1.164 3.047 -2.597) 4.169 10.159 ( 5.519 6.136 -9.573) 12.639 11.335 ( -0.928 -5.189 0.815) 5.334 11.408 ( -1.662 0.469 1.258) 2.136 11.481 ( 0.694 1.046 0.650) 1.414 12.333 ( -6.757 -6.915 17.854) 20.304 12.961 ( 5.562 -9.494 -2.613) 11.309 13.228 ( -0.862 11.808 -3.536) 12.356 15.085 ( -5.918 -6.073 3.947) 9.354 15.263 ( 4.982 -6.558 2.826) 8.707 15.483 ( -2.303 5.187 1.888) 5.982 15.752 ( -4.244 5.062 -1.463) 6.766 15.939 ( 8.898 7.252 -8.609) 14.349 18.343 ( -0.263 -1.128 -5.680) 5.797 18.672 ( -2.639 -1.993 2.893) 4.394 18.716 ( 2.379 -0.692 5.037) 5.614 20.275 ( -2.695 -6.735 5.921) 9.364 ======================= Grid point 107 (36/85) ======================= q-point: (-0.56 0.22 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.808 -8.064 -1.789) 8.300 1.366 ( -4.356 4.713 -4.164) 7.651 2.034 ( 6.588 10.349 -0.765) 12.292 2.399 ( -20.193 -12.300 8.207) 25.028 2.677 ( -0.638 -3.901 -0.000) 3.953 2.774 ( -5.044 -4.552 -3.708) 7.740 2.963 ( -5.553 -3.075 -7.237) 9.626 3.262 ( 0.510 -3.785 -3.062) 4.895 3.390 ( 6.976 3.128 -2.855) 8.161 3.520 ( 8.326 -2.234 -1.720) 8.790 3.693 ( -4.873 8.010 0.141) 9.377 3.893 ( -8.212 -4.943 12.302) 15.595 4.123 ( -9.321 -8.349 -1.879) 12.654 4.320 ( -3.566 -1.259 -5.534) 6.702 4.407 ( 10.701 -3.757 2.164) 11.546 4.550 ( -2.024 2.741 3.381) 4.801 4.797 ( -1.881 -10.013 1.609) 10.315 4.922 ( -3.855 1.615 -0.168) 4.183 5.085 ( 5.992 -2.096 -1.729) 6.579 5.327 ( -2.930 3.820 0.378) 4.829 5.489 ( -3.152 3.508 -0.018) 4.716 5.687 ( -1.715 -0.723 -9.808) 9.983 5.884 ( 0.845 -3.809 3.473) 5.223 5.937 ( 2.396 0.663 5.061) 5.639 6.028 ( -0.018 -4.226 -6.634) 7.865 6.066 ( -1.936 0.398 -3.267) 3.819 6.322 ( 2.603 3.605 -5.749) 7.268 6.612 ( -3.555 -4.012 5.442) 7.639 6.757 ( -11.841 -1.305 -2.684) 12.211 7.134 ( 9.747 -4.183 3.747) 11.249 7.252 ( -3.233 1.669 2.086) 4.194 7.478 ( 10.451 -3.090 3.998) 11.609 7.656 ( 7.284 9.038 4.254) 12.363 8.323 ( -1.439 2.448 6.474) 7.069 8.610 ( 3.618 -4.679 -0.974) 5.995 8.768 ( -5.660 8.982 0.382) 10.624 9.162 ( -4.952 -3.227 -4.186) 7.243 9.303 ( 1.658 -0.516 -4.580) 4.898 9.616 ( -0.432 -3.743 -1.225) 3.962 9.970 ( 0.639 4.948 1.919) 5.346 10.067 ( 6.207 4.520 -8.819) 11.693 10.147 ( 5.305 8.793 6.934) 12.391 11.303 ( -0.217 -7.020 -0.347) 7.032 11.408 ( -3.147 1.504 0.614) 3.541 11.502 ( 0.203 0.531 0.618) 0.839 12.415 ( -14.584 -9.252 7.517) 18.836 12.970 ( 12.156 -10.530 -1.422) 16.145 13.227 ( -1.475 13.730 -0.984) 13.844 15.094 ( -5.583 -5.134 6.241) 9.822 15.278 ( 1.794 -7.082 -0.394) 7.316 15.482 ( -5.320 3.271 -0.161) 6.247 15.830 ( 5.050 6.361 3.494) 8.842 15.910 ( 6.670 9.047 -5.537) 12.530 18.261 ( -0.257 -0.236 -2.869) 2.890 18.643 ( -4.357 -3.350 -0.853) 5.562 18.824 ( 4.416 -0.067 3.501) 5.636 20.291 ( -5.065 -7.331 3.550) 9.592 ======================= Grid point 108 (37/85) ======================= q-point: (-0.44 0.22 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 2.626 -5.196 0.966) 5.901 1.266 ( -5.685 2.148 -3.800) 7.167 2.059 ( -11.896 -12.463 -6.637) 18.463 2.212 ( -14.959 -2.339 1.171) 15.186 2.441 ( -11.684 -3.804 -8.268) 14.810 2.641 ( -10.746 -4.505 0.205) 11.654 2.959 ( 2.946 4.889 5.249) 7.755 3.171 ( 0.087 -8.397 -2.450) 8.747 3.345 ( 0.884 3.310 -5.871) 6.798 3.489 ( -6.088 0.532 -4.245) 7.441 3.807 ( -10.112 -10.358 -0.506) 14.484 3.932 ( -1.915 5.050 4.517) 7.041 4.093 ( 1.732 -0.959 7.749) 7.997 4.172 ( -1.571 1.020 0.852) 2.058 4.453 ( -1.668 -0.479 -2.798) 3.292 4.563 ( 2.158 1.433 -1.340) 2.917 4.777 ( 5.185 -6.857 1.286) 8.692 4.930 ( 2.032 8.773 -1.333) 9.103 5.162 ( 8.601 -4.158 5.049) 10.805 5.241 ( -1.751 -3.116 -8.399) 9.128 5.484 ( 3.204 -4.171 0.763) 5.314 5.634 ( -1.622 8.033 1.614) 8.353 5.798 ( 4.509 -1.492 -12.096) 12.995 5.923 ( -2.645 -4.814 0.361) 5.505 5.969 ( -8.804 -1.117 1.356) 8.978 6.075 ( 2.589 1.065 -3.289) 4.319 6.231 ( -4.007 2.260 0.073) 4.601 6.586 ( -8.896 -2.990 0.413) 9.394 6.697 ( -2.205 -1.342 3.229) 4.134 7.231 ( 0.490 -3.317 2.310) 4.072 7.295 ( 12.114 4.345 -3.229) 13.269 7.672 ( 8.457 -0.857 7.550) 11.370 7.800 ( 4.426 8.701 0.401) 9.771 8.363 ( -5.446 -5.328 -3.068) 8.213 8.596 ( 4.078 -1.364 6.503) 7.796 8.829 ( -5.994 4.398 2.100) 7.725 9.068 ( -1.113 0.040 -0.129) 1.121 9.237 ( 1.048 0.264 -3.115) 3.298 9.564 ( -1.716 -3.179 -1.487) 3.907 9.990 ( 6.125 2.387 -5.889) 8.826 10.065 ( 3.202 4.489 2.356) 5.996 10.404 ( 5.924 9.910 9.700) 15.080 11.240 ( 0.874 -9.497 -2.412) 9.838 11.387 ( -4.579 2.704 -0.407) 5.334 11.510 ( -0.651 -0.094 0.366) 0.752 12.318 ( -12.463 -6.757 1.427) 14.249 12.948 ( 7.566 -3.934 -6.065) 10.465 13.337 ( 2.934 6.620 5.225) 8.930 15.152 ( -3.804 -3.605 6.813) 8.596 15.231 ( -0.281 -3.091 -2.122) 3.760 15.449 ( -4.359 -0.008 0.830) 4.438 15.808 ( 6.513 2.880 -8.828) 11.342 16.103 ( 3.545 9.210 9.807) 13.913 18.230 ( -0.643 0.560 -0.281) 0.898 18.539 ( -4.729 -3.701 -3.521) 6.961 18.916 ( 6.763 1.391 0.547) 6.926 20.226 ( -7.042 -6.325 -0.898) 9.508 ======================= Grid point 109 (38/85) ======================= q-point: (-0.33 0.22 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 2.439 -4.154 1.457) 5.033 1.158 ( -7.054 1.767 -2.431) 7.667 1.551 ( -24.186 -21.536 -11.741) 34.447 1.860 ( -35.156 3.632 -12.903) 37.625 2.491 ( 2.654 3.939 7.003) 8.462 2.527 ( -22.764 -9.456 10.451) 26.774 2.991 ( -2.494 -5.790 -3.379) 7.153 3.164 ( 8.025 -0.721 -5.308) 9.649 3.301 ( -3.953 1.647 4.471) 6.191 3.350 ( -6.852 0.645 0.863) 6.936 3.690 ( -1.723 -7.318 -5.664) 9.413 3.824 ( -6.104 2.720 1.248) 6.798 4.211 ( -2.426 -0.215 4.920) 5.490 4.291 ( -8.444 -2.435 0.511) 8.803 4.487 ( 9.705 1.306 7.106) 12.099 4.592 ( 3.650 4.622 0.530) 5.913 4.852 ( 13.469 0.294 -2.073) 13.630 4.946 ( 6.294 5.718 -6.889) 10.944 5.058 ( 4.231 3.409 -5.611) 7.811 5.392 ( 8.710 -6.881 10.220) 15.088 5.476 ( 3.277 -6.834 -4.820) 8.981 5.614 ( 6.535 1.085 -7.435) 9.958 5.689 ( -9.501 8.275 -1.517) 12.690 5.829 ( -2.026 2.841 -5.579) 6.580 5.905 ( -4.413 -2.588 0.770) 5.173 5.992 ( -3.997 3.725 -3.739) 6.621 6.279 ( -5.994 -5.495 8.076) 11.461 6.514 ( -9.058 -2.077 1.819) 9.470 6.713 ( -5.377 -4.557 2.747) 7.565 7.220 ( 5.819 1.290 -4.974) 7.763 7.361 ( 12.043 7.321 -5.120) 14.995 7.783 ( 2.352 0.636 -2.810) 3.719 7.903 ( 7.419 4.618 2.780) 9.170 8.239 ( -5.079 -5.028 1.113) 7.233 8.737 ( -2.129 -2.507 0.396) 3.313 8.781 ( -0.304 -0.033 3.163) 3.178 9.123 ( 1.416 2.669 2.737) 4.077 9.243 ( 2.019 0.024 1.634) 2.598 9.489 ( -3.401 -2.189 -2.651) 4.836 10.010 ( 5.153 0.626 2.798) 5.897 10.151 ( 2.742 1.811 1.556) 3.636 10.682 ( 6.013 9.958 8.717) 14.536 11.127 ( 2.222 -12.520 -5.468) 13.841 11.334 ( -6.517 4.375 -2.074) 8.118 11.503 ( -1.283 -0.520 0.091) 1.387 12.184 ( -8.646 -2.735 -3.623) 9.765 12.891 ( 6.201 1.683 -5.649) 8.555 13.480 ( 4.585 2.101 2.764) 5.751 15.170 ( -0.507 -0.466 -2.867) 2.949 15.175 ( -0.949 -0.045 -3.358) 3.490 15.432 ( -3.915 -1.614 1.370) 4.451 15.793 ( 1.710 -1.650 6.618) 7.032 16.330 ( 3.328 4.019 6.979) 8.714 18.240 ( -1.288 0.609 1.995) 2.452 18.415 ( -3.729 -2.321 -3.566) 5.657 18.981 ( 8.799 3.134 -2.263) 9.610 20.074 ( -8.356 -3.328 -4.830) 10.210 ======================= Grid point 110 (39/85) ======================= q-point: (-0.22 0.22 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -9.576 0.675 -9.108) 13.233 1.125 ( -4.005 -3.825 3.467) 6.534 1.220 ( -24.263 -2.501 5.722) 25.054 1.356 ( -31.220 6.325 -1.890) 31.910 2.443 ( -30.298 -17.582 18.525) 39.627 2.688 ( 1.021 -1.019 2.328) 2.739 2.889 ( 1.318 -0.508 0.034) 1.412 3.057 ( -0.545 2.786 -6.129) 6.754 3.310 ( -4.185 2.784 -5.608) 7.531 3.368 ( -5.555 0.999 5.311) 7.750 3.658 ( 6.348 -4.720 6.864) 10.473 3.931 ( -1.448 3.001 9.054) 9.647 4.184 ( -4.226 -4.080 -1.378) 6.033 4.260 ( -2.972 -1.467 1.405) 3.599 4.569 ( 9.808 -3.050 -6.649) 12.236 4.618 ( 4.475 3.116 -4.791) 7.258 4.826 ( 9.265 -3.266 -10.327) 14.253 4.990 ( -0.249 7.741 -1.937) 7.983 5.128 ( 7.624 6.333 2.726) 10.279 5.328 ( 4.957 2.736 -6.589) 8.687 5.500 ( 5.672 -3.760 -1.436) 6.955 5.589 ( 5.083 4.174 -2.497) 7.035 5.697 ( -2.219 3.401 4.293) 5.909 5.797 ( -0.743 -1.250 -0.315) 1.488 5.859 ( -5.744 -0.648 0.867) 5.845 5.912 ( -5.143 4.401 -1.735) 6.988 6.329 ( -7.530 -4.749 6.521) 11.035 6.459 ( -7.897 -4.100 2.367) 9.207 6.601 ( -11.593 -5.087 -2.589) 12.922 7.222 ( 9.663 3.669 -4.383) 11.227 7.422 ( 11.241 8.315 -3.977) 14.537 7.716 ( 3.066 2.051 -5.319) 6.473 8.004 ( 4.783 1.785 -0.331) 5.116 8.275 ( -2.447 -4.115 8.415) 9.681 8.643 ( -3.562 -0.574 -3.484) 5.016 8.875 ( 1.803 -2.025 3.345) 4.305 9.165 ( 1.793 -3.979 -2.388) 4.975 9.239 ( -2.106 2.177 -0.347) 3.049 9.451 ( -1.311 0.223 2.375) 2.722 10.170 ( 0.767 -0.841 -0.899) 1.451 10.210 ( 6.857 -0.529 11.828) 13.682 10.875 ( 5.453 -3.805 -1.706) 6.865 10.983 ( 2.678 -2.819 -2.282) 4.508 11.240 ( -8.613 7.187 -3.826) 11.852 11.488 ( -1.485 -0.569 -0.021) 1.590 11.969 ( -10.344 -0.622 -9.953) 14.368 12.888 ( 6.430 5.687 -3.125) 9.135 13.484 ( -2.302 -2.481 -3.668) 4.991 15.042 ( -0.484 0.433 -6.436) 6.469 15.125 ( 0.255 2.117 -2.818) 3.533 15.409 ( -4.708 -2.317 1.691) 5.513 16.039 ( 4.826 -1.268 12.655) 13.603 16.433 ( 2.981 -4.889 1.644) 5.957 18.278 ( 0.333 -2.534 2.405) 3.509 18.351 ( -2.875 2.861 0.692) 4.115 19.034 ( 10.412 4.607 -3.747) 11.986 19.911 ( -6.670 1.626 -3.462) 7.689 ======================= Grid point 111 (40/85) ======================= q-point: (-0.11 0.22 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -5.073 4.729 1.295) 7.055 1.111 ( -9.796 -0.793 7.747) 12.514 1.255 ( -4.251 -4.760 16.625) 17.807 1.506 ( -11.354 20.391 23.272) 32.959 2.432 ( -21.229 -14.200 14.251) 29.247 2.559 ( -11.132 -4.043 -3.824) 12.445 2.941 ( -0.673 -6.696 3.319) 7.503 3.075 ( -2.564 7.252 0.780) 7.731 3.219 ( 4.364 10.756 0.678) 11.628 3.488 ( -3.582 -1.493 10.688) 11.370 3.769 ( 1.872 -3.181 0.442) 3.717 4.039 ( -7.605 -12.126 -4.403) 14.976 4.093 ( 4.227 3.883 3.257) 6.599 4.266 ( 1.116 6.899 3.643) 7.881 4.481 ( 8.368 -1.486 -9.945) 13.082 4.540 ( 2.118 0.211 -7.076) 7.389 4.707 ( 6.666 -4.022 -6.954) 10.439 4.918 ( -3.592 1.136 -4.864) 6.153 5.240 ( 1.400 8.186 0.202) 8.307 5.415 ( 7.860 1.319 1.869) 8.186 5.527 ( 4.376 4.396 -1.117) 6.302 5.616 ( -0.198 1.003 -1.440) 1.766 5.703 ( 3.361 -8.780 -2.892) 9.836 5.777 ( -0.779 1.338 6.220) 6.410 5.825 ( -5.228 -0.395 0.903) 5.320 5.931 ( -4.183 11.118 3.120) 12.281 6.334 ( -5.744 -1.558 4.101) 7.227 6.394 ( -8.739 -3.796 0.317) 9.534 6.491 ( -5.541 -3.460 2.093) 6.860 7.206 ( 2.354 -2.983 -3.428) 5.118 7.508 ( 11.214 7.313 -2.512) 13.621 7.726 ( 10.172 7.731 -4.506) 13.548 7.992 ( 0.717 -1.113 -3.774) 4.000 8.412 ( -1.396 -5.288 9.778) 11.204 8.553 ( -1.676 1.749 -3.829) 4.530 8.817 ( -5.933 -7.287 -4.743) 10.526 9.143 ( 4.772 0.117 2.054) 5.197 9.287 ( -0.445 2.383 3.336) 4.124 9.495 ( -1.173 0.110 3.073) 3.291 10.095 ( -2.823 -2.344 -4.779) 6.025 10.499 ( 8.503 -0.511 5.647) 10.220 10.723 ( 7.578 -15.892 -3.172) 17.890 10.990 ( -5.944 7.733 -5.566) 11.230 11.198 ( -1.735 9.880 2.075) 10.244 11.472 ( -1.389 -0.353 0.012) 1.434 11.694 ( -14.321 -2.048 -4.971) 15.297 12.945 ( 6.256 8.042 -1.240) 10.264 13.352 ( -9.199 -6.808 -0.396) 11.451 14.998 ( 4.694 -0.698 -1.373) 4.940 15.106 ( 0.759 5.651 -1.651) 5.936 15.382 ( -5.467 -3.103 1.955) 6.583 16.155 ( 3.328 -1.138 -3.450) 4.927 16.424 ( 0.616 -6.940 -0.624) 6.995 18.308 ( 1.904 -1.414 2.058) 3.140 18.399 ( -1.807 2.671 3.579) 4.817 19.036 ( 7.519 2.741 -8.664) 11.795 19.891 ( 1.022 4.931 1.851) 5.366 ======================= Grid point 115 (41/85) ======================= q-point: ( 0.33 -0.67 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 -10.051 -3.211) 10.552 1.418 ( -0.000 6.839 -4.894) 8.409 1.953 ( -0.000 14.214 -0.426) 14.220 2.584 ( 0.000 -8.904 7.888) 11.896 2.706 ( 0.000 -3.750 -0.825) 3.840 2.845 ( 0.000 -3.355 -1.278) 3.590 3.001 ( 0.000 -5.248 2.356) 5.752 3.263 ( 0.000 -0.086 0.124) 0.150 3.296 ( 0.000 -3.600 -8.085) 8.850 3.425 ( -0.000 0.041 -2.853) 2.854 3.745 ( -0.000 5.349 -3.261) 6.265 4.016 ( 0.000 -2.846 12.973) 13.282 4.231 ( 0.000 -9.396 -0.215) 9.398 4.236 ( 0.000 -5.506 -0.764) 5.559 4.360 ( 0.000 -2.646 0.219) 2.655 4.626 ( 0.000 -3.938 6.716) 7.785 4.775 ( 0.000 -1.252 -0.976) 1.587 4.887 ( 0.000 -2.321 -1.388) 2.704 5.098 ( 0.000 -3.776 -4.512) 5.884 5.375 ( -0.000 7.983 3.532) 8.729 5.534 ( -0.000 -1.608 -6.309) 6.510 5.698 ( -0.000 3.438 -10.767) 11.302 5.835 ( -0.000 1.730 4.385) 4.714 5.862 ( -0.000 -1.110 -7.800) 7.878 6.048 ( 0.000 -3.794 0.290) 3.805 6.162 ( 0.000 -6.337 5.484) 8.381 6.252 ( -0.000 8.118 -4.336) 9.203 6.671 ( 0.000 -6.412 1.923) 6.694 6.892 ( 0.000 0.928 4.810) 4.899 7.008 ( 0.000 -7.616 -9.203) 11.945 7.239 ( 0.000 -2.005 2.234) 3.002 7.484 ( -0.000 3.880 4.316) 5.804 7.511 ( -0.000 4.750 9.866) 10.950 8.348 ( 0.000 1.369 5.552) 5.719 8.562 ( 0.000 -0.881 0.787) 1.181 8.828 ( -0.000 8.655 -0.825) 8.694 9.249 ( 0.000 -1.764 -3.694) 4.093 9.252 ( 0.000 -3.246 -4.303) 5.390 9.616 ( 0.000 -4.628 -0.942) 4.723 9.986 ( -0.000 4.498 -6.874) 8.215 9.990 ( -0.000 5.932 -1.375) 6.090 10.094 ( -0.000 10.755 7.140) 12.909 11.303 ( 0.000 -7.539 -0.866) 7.588 11.442 ( -0.000 0.865 0.938) 1.276 11.497 ( -0.000 1.350 0.706) 1.524 12.616 ( 0.000 -10.429 12.901) 16.589 12.789 ( 0.000 -9.524 -6.211) 11.370 13.240 ( -0.000 13.655 -2.627) 13.906 15.164 ( 0.000 -7.471 5.497) 9.275 15.244 ( 0.000 -7.019 1.432) 7.163 15.550 ( -0.000 3.992 1.040) 4.125 15.760 ( -0.000 5.303 -8.836) 10.305 15.855 ( -0.000 12.433 5.018) 13.407 18.264 ( -0.000 -0.350 -2.749) 2.771 18.699 ( 0.000 -3.272 -0.763) 3.360 18.768 ( 0.000 -1.394 3.205) 3.495 20.338 ( 0.000 -8.165 3.748) 8.984 ======================= Grid point 117 (42/85) ======================= q-point: (-0.56 0.33 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 2.816 -7.498 -0.699) 8.039 1.354 ( -3.228 5.286 -3.686) 7.207 2.082 ( 3.179 14.594 3.867) 15.429 2.434 ( -11.651 -15.276 -9.622) 21.487 2.631 ( 5.117 -13.514 0.473) 14.458 2.782 ( -15.514 1.794 -5.262) 16.480 2.984 ( 2.154 2.297 -0.616) 3.208 3.129 ( 0.229 -5.429 -3.417) 6.419 3.323 ( 0.778 1.616 1.355) 2.248 3.551 ( -0.311 2.505 8.064) 8.450 3.798 ( 4.335 4.512 5.911) 8.608 4.077 ( -6.002 -7.454 1.773) 9.733 4.142 ( -3.191 -5.228 -2.994) 6.817 4.264 ( -5.417 2.935 3.097) 6.896 4.397 ( 2.493 -0.177 3.095) 3.978 4.590 ( -7.571 0.985 -1.562) 7.793 4.754 ( 1.727 -8.752 -2.702) 9.321 4.890 ( 5.075 -2.872 -3.520) 6.811 4.973 ( 7.476 -4.616 -0.182) 8.788 5.270 ( -1.030 -5.042 -13.220) 14.186 5.477 ( -1.256 2.065 -1.237) 2.715 5.639 ( -0.862 7.412 -1.259) 7.568 5.704 ( 5.065 2.464 -7.918) 9.717 5.926 ( 1.784 0.695 1.137) 2.227 6.050 ( -0.631 0.779 0.236) 1.030 6.159 ( -9.677 -1.261 2.128) 9.988 6.262 ( 1.343 -0.277 1.160) 1.797 6.637 ( 2.693 -7.639 -0.661) 8.127 6.789 ( -9.530 0.204 -3.293) 10.084 7.021 ( 13.119 2.370 -2.215) 13.514 7.303 ( -2.577 -2.503 4.948) 6.115 7.591 ( 0.169 4.370 6.500) 7.835 7.708 ( 4.843 4.215 3.518) 7.321 8.446 ( -4.039 -4.770 0.502) 6.271 8.519 ( 4.216 -3.568 4.046) 6.847 8.919 ( -3.014 9.343 4.006) 10.603 9.124 ( -4.167 -2.835 -3.249) 5.996 9.202 ( 2.776 -1.123 -3.525) 4.625 9.581 ( -0.400 -3.858 -0.486) 3.909 9.898 ( 3.327 1.749 -4.729) 6.041 10.025 ( 1.137 6.363 1.084) 6.554 10.329 ( 2.213 12.738 9.704) 16.165 11.224 ( 0.559 -10.476 -3.074) 10.932 11.449 ( -1.950 1.558 0.149) 2.501 11.516 ( -0.015 0.861 0.570) 1.032 12.543 ( -11.836 -6.887 -2.857) 13.989 12.780 ( 10.356 -6.422 -1.988) 12.347 13.298 ( 1.202 8.932 2.121) 9.259 15.206 ( -2.045 -4.588 3.077) 5.891 15.228 ( 0.580 -4.303 -0.151) 4.345 15.543 ( -5.690 1.169 0.437) 5.826 15.687 ( 6.450 1.403 -4.324) 7.891 16.064 ( 0.966 12.731 9.084) 15.670 18.241 ( -0.386 0.832 0.182) 0.935 18.616 ( -3.206 -4.364 -3.880) 6.661 18.813 ( 3.956 0.091 -0.039) 3.957 20.315 ( -2.584 -6.756 -0.878) 7.287 ======================= Grid point 118 (43/85) ======================= q-point: (-0.44 0.33 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 5.775 -5.331 0.339) 7.867 1.285 ( -6.235 4.046 -1.943) 7.682 1.983 ( -22.613 -13.994 -7.923) 27.748 2.315 ( -0.150 11.050 3.845) 11.700 2.419 ( -12.125 3.247 -9.114) 15.512 2.723 ( 2.110 -7.247 3.182) 8.191 2.988 ( 4.365 -0.476 -4.807) 6.511 3.078 ( -3.475 -2.439 1.146) 4.397 3.341 ( -1.030 1.140 1.453) 2.115 3.608 ( -11.751 -0.929 4.098) 12.479 3.800 ( -9.627 -6.207 -1.649) 11.573 3.928 ( -8.831 0.948 -4.659) 10.029 4.231 ( 5.506 0.972 7.103) 9.039 4.313 ( 1.114 -0.403 5.480) 5.606 4.431 ( 2.505 -1.240 -2.328) 3.638 4.559 ( -4.580 -1.311 1.929) 5.140 4.683 ( 3.291 3.211 -2.009) 5.018 4.831 ( 5.534 6.044 -5.988) 10.149 4.995 ( 2.630 -4.384 -10.968) 12.101 5.173 ( 15.194 -9.120 8.429) 19.623 5.429 ( 1.562 -4.640 -6.088) 7.813 5.550 ( 0.772 4.935 -2.887) 5.769 5.774 ( -0.089 7.019 1.177) 7.117 5.909 ( -1.578 7.259 -6.734) 10.027 5.972 ( -7.367 0.041 -1.301) 7.481 6.106 ( -8.539 -1.819 1.856) 8.926 6.323 ( 1.018 -2.785 4.687) 5.546 6.628 ( 4.451 -3.920 -3.269) 6.772 6.709 ( -3.774 -0.791 3.169) 4.991 7.094 ( 12.677 5.210 -4.761) 14.509 7.287 ( -8.072 0.507 -1.343) 8.198 7.741 ( 3.325 1.244 0.177) 3.554 7.754 ( 7.263 4.751 -0.748) 8.711 8.340 ( -5.512 -5.761 0.334) 7.980 8.679 ( 3.984 -5.147 6.956) 9.526 8.916 ( -9.035 -0.429 0.106) 9.046 9.102 ( 1.080 3.232 1.227) 3.622 9.192 ( 3.444 -0.570 0.848) 3.593 9.535 ( -1.774 -2.067 -2.244) 3.529 9.918 ( 4.702 -0.969 3.136) 5.734 10.104 ( 2.013 3.083 2.697) 4.564 10.595 ( 3.485 13.278 8.822) 16.318 11.089 ( 1.669 -13.726 -6.052) 15.094 11.427 ( -3.604 2.671 -1.040) 4.605 11.522 ( -0.763 0.100 0.263) 0.814 12.352 ( -9.497 -1.819 -5.024) 10.897 12.762 ( 7.753 0.892 -6.098) 9.905 13.409 ( 2.962 2.148 4.030) 5.443 15.173 ( -0.038 -0.362 -2.986) 3.008 15.190 ( -0.513 0.259 -4.698) 4.733 15.521 ( -5.741 -2.236 3.002) 6.854 15.738 ( 4.375 -3.514 6.244) 8.395 16.282 ( 1.787 6.580 6.878) 9.685 18.264 ( -1.111 1.307 2.096) 2.708 18.484 ( -3.626 -2.819 -4.409) 6.367 18.839 ( 6.503 2.245 -2.790) 7.424 20.194 ( -4.744 -2.332 -5.742) 7.805 ======================= Grid point 119 (44/85) ======================= q-point: (-0.33 0.33 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 3.313 -4.231 -3.683) 6.514 1.227 ( -7.177 3.862 0.730) 8.183 1.658 ( -24.696 -0.470 3.485) 24.945 1.986 ( -32.973 8.880 -10.725) 35.792 2.563 ( 7.031 2.795 5.723) 9.487 2.747 ( 0.878 -5.923 2.488) 6.484 2.923 ( 0.803 0.164 -2.856) 2.971 3.021 ( -2.364 -1.710 -3.186) 4.320 3.397 ( -1.608 5.389 -0.182) 5.627 3.525 ( -5.857 -6.570 3.076) 9.323 3.693 ( -15.067 -4.575 8.183) 17.746 3.934 ( -1.249 6.691 4.663) 8.251 4.210 ( 1.444 -5.738 -8.783) 10.590 4.301 ( 4.290 -5.802 -2.418) 7.610 4.452 ( -0.759 -2.055 -1.584) 2.703 4.548 ( 3.223 2.438 -1.869) 4.452 4.671 ( 4.295 0.489 -7.862) 8.972 4.925 ( 6.405 10.317 4.060) 12.804 4.973 ( 9.136 4.365 1.779) 10.280 5.269 ( 2.750 -2.900 -4.234) 5.823 5.417 ( 5.409 -6.408 4.444) 9.490 5.540 ( -1.263 10.005 -3.378) 10.635 5.736 ( -2.461 5.746 -1.374) 6.400 5.839 ( -3.037 1.834 -0.526) 3.586 5.940 ( -3.886 -0.714 0.628) 4.001 6.028 ( -7.372 1.880 -1.809) 7.820 6.397 ( 0.341 -4.487 4.606) 6.439 6.566 ( -2.372 -2.169 -1.149) 3.413 6.761 ( -2.755 -3.035 2.055) 4.585 7.098 ( 1.842 3.906 -5.653) 7.113 7.203 ( 8.606 9.366 -6.165) 14.135 7.659 ( 3.424 -1.504 -7.465) 8.349 7.879 ( 8.749 3.334 -0.335) 9.368 8.339 ( -4.532 -4.452 7.480) 9.814 8.720 ( -1.216 -7.340 -0.679) 7.471 8.879 ( -5.026 0.189 4.663) 6.859 9.136 ( 1.004 -1.495 -0.320) 1.829 9.254 ( 1.070 0.211 1.688) 2.010 9.470 ( -0.856 0.458 -1.056) 1.435 10.081 ( 6.046 -3.007 9.644) 11.772 10.167 ( 0.724 -0.968 2.150) 2.467 10.791 ( 3.786 0.328 -0.934) 3.914 10.934 ( 2.499 -4.479 -1.999) 5.505 11.371 ( -5.632 4.374 -2.679) 7.618 11.514 ( -1.316 -0.389 0.012) 1.372 12.155 ( -10.548 2.618 -7.493) 13.201 12.750 ( 8.837 6.270 -5.069) 11.963 13.488 ( 0.942 -1.947 2.074) 2.997 15.060 ( -1.233 1.517 -7.624) 7.870 15.120 ( 0.342 2.428 -3.516) 4.286 15.506 ( -6.131 -2.993 2.740) 7.352 15.949 ( 5.721 -5.095 12.436) 14.606 16.380 ( 2.389 -4.124 1.057) 4.882 18.283 ( -0.686 -1.959 0.427) 2.119 18.407 ( -3.308 3.432 0.248) 4.773 18.860 ( 8.626 4.455 -4.220) 10.586 20.025 ( -5.444 4.017 -7.387) 10.017 ======================= Grid point 120 (45/85) ======================= q-point: (-0.22 0.33 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -3.931 2.721 -3.598) 5.984 1.235 ( -5.415 2.623 4.002) 7.226 1.559 ( -25.391 5.000 2.713) 26.020 1.771 ( -17.755 17.948 14.622) 29.175 2.608 ( -2.627 -12.313 0.959) 12.626 2.747 ( -3.554 -1.370 -1.069) 3.956 2.952 ( 1.392 -3.117 -0.905) 3.532 3.008 ( 3.340 11.613 5.598) 13.317 3.302 ( -7.061 9.803 -3.206) 12.499 3.605 ( -3.936 -9.665 8.730) 13.606 3.763 ( -5.993 -1.639 9.688) 11.509 3.933 ( 7.813 -2.615 -13.591) 15.893 4.122 ( -0.234 2.319 3.995) 4.625 4.265 ( 2.586 -4.302 -2.810) 5.753 4.364 ( 3.281 3.232 -8.777) 9.912 4.531 ( 3.171 0.263 -5.906) 6.708 4.584 ( 1.924 -2.438 -0.877) 3.227 4.931 ( 1.316 2.418 -4.327) 5.129 5.194 ( 4.469 8.054 3.573) 9.880 5.280 ( 5.825 2.246 2.450) 6.707 5.477 ( 1.720 3.534 0.570) 3.971 5.543 ( -0.113 3.274 2.044) 3.862 5.746 ( -3.849 -1.436 -4.173) 5.856 5.809 ( -1.283 4.868 2.263) 5.520 5.909 ( -3.983 -0.776 0.275) 4.067 6.015 ( -3.138 2.925 5.508) 6.981 6.423 ( -1.700 -0.735 0.606) 1.949 6.542 ( -5.514 -1.155 2.173) 6.038 6.626 ( -11.763 -5.046 -3.115) 13.173 7.099 ( 7.473 1.332 -2.170) 7.895 7.264 ( 14.568 9.327 -5.729) 18.223 7.574 ( 6.917 2.292 -5.935) 9.398 7.920 ( 6.990 1.230 -4.262) 8.279 8.445 ( -2.570 -5.561 8.345) 10.352 8.631 ( -5.094 -4.361 -0.351) 6.715 8.911 ( -4.706 -6.141 0.771) 7.775 9.082 ( 0.892 -1.946 -0.534) 2.206 9.299 ( -0.534 3.468 2.706) 4.431 9.502 ( 0.674 0.764 2.694) 2.880 10.137 ( -1.716 -4.147 -1.603) 4.766 10.344 ( 8.097 -3.287 10.554) 13.702 10.623 ( 3.931 -16.112 -7.976) 18.403 11.028 ( 0.658 9.197 1.179) 9.295 11.284 ( -6.369 7.050 -3.169) 10.016 11.498 ( -1.430 -0.446 -0.036) 1.498 11.929 ( -12.260 3.190 -6.808) 14.382 12.806 ( 9.228 10.164 -2.880) 14.027 13.476 ( -4.448 -5.763 0.940) 7.340 14.953 ( 0.418 0.629 -3.884) 3.957 15.089 ( 1.107 5.291 -2.550) 5.977 15.481 ( -5.829 -3.170 2.354) 7.040 16.113 ( 2.066 -4.428 0.891) 4.967 16.371 ( 4.477 -11.092 1.688) 12.080 18.279 ( 1.130 -1.328 1.015) 2.017 18.438 ( -2.477 4.722 2.339) 5.823 18.880 ( 9.070 4.478 -5.860) 11.690 19.909 ( -2.460 8.723 -4.424) 10.085 ======================= Grid point 121 (46/85) ======================= q-point: (-0.11 0.33 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -0.505 2.325 2.087) 3.165 1.290 ( -4.405 1.416 6.352) 7.859 1.592 ( -6.123 -0.199 14.514) 15.754 2.070 ( -7.457 12.564 14.269) 20.422 2.500 ( -10.570 -0.962 -2.389) 10.879 2.708 ( -4.017 0.855 6.520) 7.706 2.985 ( 1.704 4.799 2.504) 5.675 3.163 ( 4.067 3.783 3.754) 6.704 3.376 ( -0.997 9.859 7.037) 12.154 3.578 ( 1.330 -6.210 -6.111) 8.813 3.695 ( -3.119 -4.771 -4.993) 7.577 3.928 ( 3.832 1.854 3.567) 5.553 4.104 ( -1.543 -2.506 -3.930) 4.910 4.258 ( 5.591 3.554 -5.840) 8.832 4.313 ( 6.029 5.042 0.308) 7.865 4.460 ( 2.143 -5.038 -2.382) 5.971 4.613 ( -1.946 -2.000 2.583) 3.802 4.879 ( -4.121 0.392 -1.214) 4.314 5.258 ( 1.498 7.981 -2.117) 8.392 5.403 ( 6.529 0.537 2.908) 7.168 5.509 ( 3.495 -1.558 -2.489) 4.565 5.581 ( -0.590 -0.291 0.751) 0.998 5.664 ( -2.429 0.849 1.677) 3.072 5.858 ( -3.507 1.069 1.304) 3.891 5.926 ( 0.077 1.076 6.288) 6.380 6.099 ( -5.087 6.508 4.202) 9.267 6.394 ( -3.125 -1.393 -2.767) 4.401 6.463 ( -6.663 0.976 2.483) 7.177 6.559 ( -5.791 -2.597 2.483) 6.815 7.106 ( 4.517 -5.013 -1.555) 6.924 7.331 ( 15.622 5.454 -6.778) 17.881 7.602 ( 9.387 9.910 -4.051) 14.239 7.871 ( 4.001 -0.041 -6.781) 7.874 8.420 ( -3.654 -9.163 -2.301) 10.130 8.633 ( -3.354 0.052 1.718) 3.768 8.787 ( -7.016 -8.607 1.870) 11.260 9.164 ( 3.722 0.643 4.537) 5.903 9.366 ( -0.471 4.169 2.811) 5.050 9.559 ( -0.131 0.169 2.960) 2.968 10.027 ( -4.202 -5.686 -4.147) 8.196 10.344 ( 2.320 -8.256 -8.704) 12.219 10.692 ( 9.375 -6.060 9.288) 14.522 10.986 ( -5.809 5.747 -4.448) 9.304 11.282 ( 0.162 7.499 1.246) 7.603 11.484 ( -1.316 -0.196 0.064) 1.332 11.763 ( -10.834 1.645 -0.646) 10.977 12.902 ( 8.296 11.074 -1.766) 13.950 13.404 ( -7.530 -7.837 1.490) 10.970 14.927 ( 3.592 -1.256 -1.422) 4.062 15.113 ( 2.275 8.639 -0.426) 8.943 15.453 ( -5.525 -3.622 2.165) 6.953 16.005 ( 0.684 -8.927 -6.774) 11.227 16.387 ( -0.047 -4.186 0.010) 4.186 18.336 ( 2.392 0.555 3.616) 4.371 18.480 ( -1.069 3.229 1.913) 3.902 18.831 ( 4.808 1.869 -8.602) 10.030 19.921 ( 3.226 7.791 0.123) 8.433 ======================= Grid point 126 (47/85) ======================= q-point: ( 0.44 -0.56 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 -5.845 -0.047) 5.845 1.348 ( -0.000 4.949 -1.771) 5.256 2.250 ( -0.000 13.984 6.827) 15.562 2.300 ( 0.000 -7.454 -5.326) 9.161 2.429 ( 0.000 -12.231 -7.866) 14.542 2.783 ( 0.000 -2.923 -5.406) 6.146 2.888 ( -0.000 7.720 -2.508) 8.117 3.153 ( 0.000 -6.383 3.948) 7.505 3.345 ( -0.000 1.818 -1.031) 2.090 3.726 ( -0.000 2.444 0.912) 2.608 3.834 ( 0.000 -3.446 0.869) 3.554 4.073 ( -0.000 6.499 1.538) 6.678 4.225 ( 0.000 -1.625 10.952) 11.072 4.295 ( -0.000 -1.338 -6.190) 6.333 4.326 ( 0.000 -3.874 -8.413) 9.262 4.619 ( -0.000 1.373 -0.699) 1.541 4.722 ( 0.000 0.441 2.341) 2.382 4.849 ( 0.000 -1.913 4.910) 5.269 4.902 ( 0.000 -6.679 2.827) 7.253 4.973 ( 0.000 -6.983 -13.408) 15.118 5.418 ( -0.000 -1.655 -6.382) 6.593 5.550 ( -0.000 5.861 -2.236) 6.273 5.763 ( -0.000 6.343 2.751) 6.913 5.906 ( -0.000 6.123 -3.581) 7.093 6.077 ( -0.000 2.309 0.291) 2.327 6.245 ( -0.000 0.265 -1.799) 1.819 6.271 ( 0.000 -3.061 4.326) 5.299 6.506 ( 0.000 -7.514 -4.153) 8.586 6.830 ( 0.000 0.136 0.627) 0.642 6.914 ( -0.000 6.756 -4.056) 7.880 7.416 ( 0.000 -3.060 4.643) 5.561 7.627 ( -0.000 7.823 -4.323) 8.938 7.732 ( -0.000 -0.030 -0.652) 0.653 8.400 ( 0.000 -4.709 0.116) 4.711 8.636 ( 0.000 -7.123 8.219) 10.876 9.036 ( -0.000 4.167 3.256) 5.288 9.070 ( 0.000 -2.802 -1.221) 3.056 9.149 ( -0.000 0.712 -0.796) 1.068 9.552 ( 0.000 -1.949 -1.935) 2.746 9.867 ( 0.000 -1.549 3.400) 3.736 10.086 ( -0.000 3.593 3.211) 4.819 10.563 ( -0.000 14.429 8.847) 16.926 11.073 ( 0.000 -14.037 -6.217) 15.352 11.460 ( -0.000 1.632 -0.771) 1.806 11.529 ( -0.000 0.634 0.391) 0.744 12.473 ( -0.000 -1.277 -6.010) 6.144 12.658 ( -0.000 0.410 -5.778) 5.793 13.382 ( -0.000 2.231 4.505) 5.027 15.173 ( -0.000 -0.363 -3.023) 3.045 15.194 ( -0.000 0.359 -5.041) 5.053 15.612 ( 0.000 -0.867 2.360) 2.514 15.660 ( 0.000 -5.802 7.182) 9.233 16.266 ( -0.000 7.597 6.745) 10.159 18.275 ( -0.000 1.528 2.137) 2.627 18.524 ( 0.000 -3.214 -4.815) 5.789 18.772 ( -0.000 2.247 -2.911) 3.677 20.238 ( 0.000 -2.049 -6.060) 6.397 ======================= Grid point 128 (48/85) ======================= q-point: (-0.44 0.44 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 3.537 -4.773 -1.059) 6.035 1.339 ( -3.954 5.218 0.103) 6.548 2.082 ( -21.212 0.074 -0.364) 21.215 2.346 ( 1.521 3.157 -4.351) 5.587 2.458 ( 3.499 4.502 5.679) 8.048 2.681 ( -1.850 1.342 -2.244) 3.203 2.877 ( 0.898 6.135 -4.325) 7.560 3.128 ( -6.900 -2.714 -1.965) 7.670 3.343 ( 6.754 -0.680 -0.546) 6.810 3.621 ( -2.659 -0.260 -5.032) 5.698 3.808 ( -0.933 -2.240 -1.314) 2.760 4.083 ( -6.240 -0.711 -1.579) 6.475 4.144 ( 3.853 -4.919 -9.791) 11.615 4.215 ( 0.845 2.107 1.397) 2.666 4.446 ( 1.530 0.208 3.485) 3.811 4.567 ( -4.627 0.713 -8.995) 10.140 4.695 ( -0.142 -1.164 0.388) 1.235 4.822 ( 4.354 0.422 2.794) 5.191 4.874 ( -4.001 3.304 4.688) 6.993 5.136 ( 11.650 -4.617 8.419) 15.097 5.363 ( 0.467 6.782 -0.720) 6.836 5.573 ( -1.117 5.495 1.746) 5.873 5.778 ( -1.051 1.172 -2.265) 2.758 5.883 ( -2.379 6.374 -2.307) 7.184 6.040 ( -6.164 0.552 -0.781) 6.237 6.142 ( -3.218 0.177 -5.613) 6.472 6.348 ( 1.996 -2.547 3.541) 4.797 6.489 ( 8.190 -1.422 -0.180) 8.315 6.803 ( -4.834 2.479 0.573) 5.463 6.938 ( 9.773 6.799 -4.510) 12.731 7.333 ( -12.595 -1.585 -4.465) 13.457 7.583 ( 6.213 0.416 -7.892) 10.053 7.725 ( 5.957 1.774 -1.849) 6.484 8.417 ( -3.099 -3.800 5.616) 7.456 8.687 ( 2.368 -9.846 1.869) 10.298 9.030 ( -9.082 -0.620 3.575) 9.780 9.127 ( 0.665 -0.104 2.674) 2.758 9.193 ( 5.069 0.371 2.773) 5.789 9.485 ( -0.646 0.203 -3.800) 3.860 9.994 ( 2.914 -3.989 9.897) 11.062 10.158 ( 0.217 -1.311 3.440) 3.687 10.742 ( 1.416 2.432 -0.450) 2.850 10.901 ( 1.009 -5.290 -1.877) 5.703 11.438 ( -1.831 2.404 -1.932) 3.587 11.532 ( -0.602 -0.115 0.040) 0.614 12.346 ( -9.871 5.052 -5.209) 12.252 12.578 ( 9.350 5.633 -7.998) 13.533 13.471 ( 0.620 -2.118 4.643) 5.141 15.079 ( -0.682 2.366 -7.256) 7.663 15.113 ( 0.327 2.397 -4.086) 4.748 15.620 ( -5.584 -3.089 3.118) 7.102 15.837 ( 5.569 -7.424 11.782) 14.998 16.353 ( 0.685 -2.757 0.783) 2.947 18.295 ( -0.436 -1.711 -0.510) 1.838 18.463 ( -2.326 3.935 0.084) 4.572 18.737 ( 4.282 4.528 -4.844) 7.894 20.095 ( -2.025 5.186 -9.044) 10.620 ======================= Grid point 129 (49/85) ======================= q-point: (-0.33 0.44 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 2.141 -1.116 0.437) 2.453 1.347 ( -6.269 6.139 2.597) 9.151 1.987 ( -19.185 9.740 3.806) 21.849 2.157 ( -23.085 11.218 -3.598) 25.917 2.548 ( 7.318 -7.932 1.999) 10.976 2.714 ( 3.636 4.919 0.038) 6.117 2.900 ( 3.339 6.975 0.482) 7.748 3.025 ( -2.694 1.357 -1.944) 3.589 3.355 ( 4.798 7.000 -6.558) 10.725 3.621 ( -1.323 -3.895 6.885) 8.021 3.734 ( 1.398 -2.815 -5.330) 6.188 3.948 ( 0.363 -2.726 -7.009) 7.529 4.106 ( 5.247 -1.918 1.220) 5.718 4.211 ( 0.567 -1.175 -3.593) 3.822 4.321 ( 2.872 9.356 -15.233) 18.106 4.462 ( -2.407 -8.348 1.519) 8.820 4.685 ( -8.487 0.199 4.451) 9.585 4.902 ( 0.029 2.674 2.443) 3.622 5.088 ( 6.505 8.241 7.050) 12.647 5.228 ( 0.309 0.988 -0.224) 1.059 5.433 ( 3.004 4.634 -0.706) 5.567 5.643 ( -6.780 6.353 6.621) 11.409 5.772 ( 0.852 7.176 0.224) 7.230 5.830 ( -2.457 2.616 -4.053) 5.414 5.980 ( -3.524 -2.443 0.517) 4.319 6.054 ( -1.031 -2.430 1.134) 2.873 6.393 ( 2.565 0.250 -0.705) 2.672 6.574 ( 2.693 -0.630 3.718) 4.634 6.786 ( -2.478 2.716 -2.521) 4.458 6.979 ( 9.701 7.096 -4.598) 12.869 7.134 ( -8.259 1.960 -4.258) 9.496 7.474 ( 4.052 -3.471 -6.934) 8.749 7.755 ( 10.765 0.773 -4.723) 11.781 8.496 ( -2.860 -4.033 7.321) 8.834 8.669 ( 1.195 -9.859 0.505) 9.944 9.015 ( -7.252 -1.749 2.707) 7.936 9.122 ( -4.242 -4.271 0.470) 6.038 9.288 ( 2.231 1.889 3.244) 4.367 9.472 ( 2.188 2.426 1.313) 3.521 10.155 ( -0.158 -5.149 3.059) 5.991 10.225 ( 4.463 -4.776 8.377) 10.626 10.570 ( 2.054 -15.838 -8.399) 18.044 11.007 ( 1.170 10.321 3.674) 11.018 11.381 ( -3.852 3.924 -3.398) 6.464 11.521 ( -0.978 -0.618 -0.194) 1.173 12.150 ( -12.309 6.611 -7.894) 16.048 12.616 ( 11.571 10.807 -3.889) 16.304 13.523 ( -1.275 -5.141 3.306) 6.243 14.967 ( -1.390 2.273 -5.073) 5.730 15.067 ( 1.219 4.694 -3.514) 5.989 15.595 ( -6.415 -3.748 2.226) 7.756 16.052 ( 4.890 -6.947 8.119) 11.751 16.300 ( 2.500 -11.872 -1.624) 12.240 18.268 ( 0.208 -0.966 -0.228) 1.014 18.490 ( -3.279 6.351 1.253) 7.257 18.727 ( 7.447 5.848 -5.224) 10.814 19.956 ( -2.205 11.231 -8.356) 14.171 ======================= Grid point 130 (50/85) ======================= q-point: (-0.22 0.44 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -3.354 1.336 0.208) 3.616 1.376 ( -5.470 4.500 3.310) 7.819 1.825 ( -18.242 6.443 1.298) 19.390 2.210 ( -7.500 9.823 9.231) 15.426 2.632 ( 0.827 -1.695 2.472) 3.109 2.715 ( -1.026 -0.624 0.839) 1.465 2.924 ( 5.349 7.399 -0.469) 9.142 3.074 ( 2.959 10.470 -0.940) 10.921 3.373 ( 3.494 7.105 1.354) 8.033 3.537 ( -0.704 -3.224 -8.601) 9.212 3.761 ( 0.181 -1.821 -0.467) 1.889 3.868 ( 1.677 1.380 0.616) 2.257 4.098 ( 4.179 8.499 -9.603) 13.488 4.150 ( 4.332 3.067 -4.931) 7.245 4.226 ( 7.163 -6.086 -0.013) 9.399 4.423 ( -2.636 -4.921 -0.017) 5.583 4.714 ( -8.573 0.947 6.784) 10.973 4.940 ( -3.304 1.708 2.405) 4.429 5.205 ( 4.355 1.148 -0.640) 4.550 5.305 ( 3.689 7.037 2.446) 8.313 5.412 ( 2.155 3.502 -3.055) 5.123 5.668 ( -3.283 1.420 -4.578) 5.809 5.750 ( -7.498 2.000 4.830) 9.140 5.869 ( 1.710 4.741 1.638) 5.299 5.961 ( -2.691 -0.825 3.210) 4.269 6.156 ( 0.179 1.193 6.081) 6.199 6.373 ( 2.644 0.285 -3.447) 4.353 6.626 ( -5.204 0.344 1.847) 5.533 6.682 ( -8.657 -1.238 -0.319) 8.751 7.008 ( 6.182 2.422 -2.442) 7.074 7.088 ( 6.849 3.359 -4.369) 8.791 7.426 ( 9.001 4.942 -4.083) 11.050 7.754 ( 8.901 0.301 -5.486) 10.460 8.503 ( -4.583 -11.526 0.775) 12.427 8.667 ( 0.012 -3.218 1.761) 3.668 8.921 ( -7.223 -8.923 0.167) 11.481 9.145 ( -2.091 2.132 5.049) 5.866 9.370 ( 0.390 2.849 2.856) 4.053 9.544 ( 1.614 1.193 2.623) 3.303 10.093 ( -3.458 -8.153 -2.504) 9.203 10.309 ( 2.343 -8.543 -4.711) 10.033 10.518 ( 8.172 -8.930 9.613) 15.458 11.079 ( -3.019 8.145 -1.752) 8.862 11.307 ( -2.821 5.847 -2.781) 7.062 11.505 ( -0.929 -0.663 -0.159) 1.153 11.949 ( -9.920 4.355 -5.402) 12.106 12.730 ( 10.399 13.371 -2.013) 17.058 13.511 ( -4.242 -7.713 1.962) 9.019 14.900 ( -0.471 1.044 -2.388) 2.648 15.067 ( 2.701 7.498 -1.799) 8.170 15.553 ( -5.478 -3.764 1.431) 6.798 16.024 ( -2.499 -11.919 -4.022) 12.825 16.335 ( 5.532 -7.803 4.435) 10.543 18.300 ( 1.526 1.566 2.771) 3.530 18.501 ( -1.457 5.307 -0.703) 5.549 18.727 ( 6.215 4.032 -5.144) 9.019 19.889 ( 0.494 12.695 -4.802) 13.582 ======================= Grid point 131 (51/85) ======================= q-point: (-0.11 0.44 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.129 -0.296 1.267) 1.307 1.416 ( -1.740 0.798 2.986) 3.547 1.832 ( -2.725 0.463 6.260) 6.843 2.305 ( -6.915 -3.956 7.224) 10.754 2.476 ( -4.525 -1.768 -7.810) 9.198 2.872 ( 4.575 6.350 2.972) 8.372 3.109 ( 5.011 13.304 3.502) 14.642 3.182 ( 6.935 10.129 7.259) 14.261 3.364 ( -0.440 -3.246 -6.013) 6.847 3.455 ( 2.617 7.582 -2.602) 8.432 3.706 ( -1.337 0.323 0.531) 1.474 3.932 ( 0.697 3.351 0.354) 3.441 4.055 ( 3.177 4.114 -3.058) 6.031 4.157 ( 6.150 1.983 -1.582) 6.653 4.235 ( 3.118 -2.441 -1.919) 4.401 4.399 ( 1.712 -0.868 -0.492) 1.981 4.728 ( -7.569 -4.796 3.812) 9.737 4.952 ( -4.441 0.473 2.139) 4.952 5.209 ( 3.145 1.918 -2.766) 4.606 5.378 ( 5.489 5.075 -0.240) 7.480 5.458 ( 3.235 3.820 -0.398) 5.022 5.635 ( -2.904 -3.064 3.530) 5.503 5.714 ( -3.623 -3.891 -0.043) 5.316 5.925 ( -0.558 5.140 1.539) 5.394 6.017 ( -0.594 -1.310 2.876) 3.216 6.167 ( -1.807 -1.105 -1.697) 2.715 6.376 ( 1.373 2.529 0.548) 2.929 6.583 ( -7.885 0.547 2.115) 8.182 6.650 ( -4.807 -2.426 2.341) 5.872 7.029 ( 3.269 -2.359 -0.407) 4.052 7.100 ( 11.886 4.288 -5.152) 13.646 7.517 ( 9.300 12.605 -1.971) 15.788 7.726 ( 3.390 1.946 -4.180) 5.723 8.377 ( -6.607 -12.558 -1.045) 14.228 8.628 ( -2.919 -3.291 -1.641) 4.695 8.871 ( -4.075 -5.444 2.894) 7.391 9.230 ( 0.492 0.802 3.089) 3.229 9.426 ( 0.485 3.720 1.151) 3.924 9.595 ( 1.074 0.632 1.155) 1.699 9.959 ( -3.979 -8.532 -2.603) 9.767 10.189 ( -1.745 -6.293 -3.157) 7.254 10.730 ( 4.201 -0.890 3.439) 5.502 10.992 ( -2.521 1.945 -1.473) 3.508 11.319 ( 1.635 4.792 0.362) 5.076 11.493 ( -0.737 -0.419 0.027) 0.848 11.849 ( -4.646 1.005 0.501) 4.780 12.858 ( 8.603 12.860 -1.025) 15.507 13.445 ( -6.044 -8.638 0.781) 10.571 14.880 ( 1.386 -0.433 -0.604) 1.573 15.131 ( 4.417 9.783 0.090) 10.735 15.512 ( -4.380 -4.229 1.161) 6.199 15.859 ( -3.294 -11.794 -3.340) 12.693 16.375 ( -0.743 -2.287 -0.055) 2.405 18.397 ( 2.173 2.244 3.938) 5.026 18.504 ( 1.573 4.662 -1.441) 5.126 18.689 ( 1.409 0.580 -3.733) 4.032 19.926 ( 4.694 8.837 -0.192) 10.008 ======================= Grid point 137 (52/85) ======================= q-point: (-0.44 0.56 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 0.000 -1.502 2.357) 2.795 1.413 ( -0.000 6.419 2.487) 6.884 2.205 ( -0.000 9.503 -1.685) 9.652 2.399 ( -0.000 8.471 7.769) 11.494 2.423 ( 0.000 -9.646 -2.610) 9.993 2.769 ( -0.000 12.782 0.744) 12.804 2.816 ( -0.000 8.712 -8.365) 12.078 3.040 ( -0.000 3.927 -8.870) 9.701 3.231 ( -0.000 -0.247 -1.222) 1.247 3.653 ( 0.000 -3.929 7.903) 8.826 3.787 ( 0.000 -0.990 -1.688) 1.957 3.924 ( 0.000 -4.680 -8.703) 9.882 3.986 ( -0.000 0.176 -6.326) 6.329 4.209 ( -0.000 1.462 -5.029) 5.237 4.291 ( -0.000 12.768 -17.883) 21.973 4.504 ( 0.000 -13.293 1.586) 13.387 4.796 ( -0.000 2.541 5.275) 5.855 4.936 ( 0.000 1.623 9.983) 10.114 5.009 ( 0.000 0.366 6.923) 6.932 5.235 ( -0.000 3.170 4.865) 5.806 5.378 ( -0.000 11.918 -3.195) 12.339 5.688 ( -0.000 9.528 4.501) 10.538 5.782 ( 0.000 0.021 1.484) 1.484 5.895 ( -0.000 5.011 -0.809) 5.075 5.986 ( -0.000 0.613 -7.804) 7.828 6.052 ( 0.000 -5.998 0.400) 6.012 6.425 ( 0.000 -0.828 3.769) 3.859 6.468 ( -0.000 3.823 1.456) 4.091 6.825 ( -0.000 6.840 -4.407) 8.137 6.851 ( -0.000 5.360 -1.708) 5.625 7.306 ( 0.000 -5.539 -4.388) 7.066 7.424 ( -0.000 1.193 -4.609) 4.761 7.609 ( -0.000 -2.212 -7.010) 7.351 8.531 ( 0.000 -2.196 6.676) 7.028 8.641 ( 0.000 -11.517 1.041) 11.564 9.108 ( 0.000 -4.990 -1.151) 5.121 9.205 ( 0.000 -1.584 6.442) 6.634 9.215 ( 0.000 0.614 3.077) 3.138 9.448 ( -0.000 3.805 -0.151) 3.808 10.146 ( 0.000 -5.132 9.833) 11.092 10.193 ( 0.000 -5.503 2.381) 5.996 10.551 ( 0.000 -15.829 -8.291) 17.869 10.995 ( -0.000 10.556 4.298) 11.397 11.416 ( -0.000 2.838 -3.031) 4.152 11.530 ( 0.000 -0.721 -0.308) 0.783 12.338 ( -0.000 6.610 -12.702) 14.319 12.433 ( -0.000 12.183 0.099) 12.183 13.533 ( 0.000 -5.000 4.237) 6.554 14.984 ( -0.000 3.238 -5.098) 6.040 15.053 ( -0.000 4.191 -4.069) 5.841 15.670 ( 0.000 -3.782 1.183) 3.963 15.986 ( 0.000 -8.528 12.085) 14.791 16.281 ( 0.000 -11.350 -3.487) 11.874 18.267 ( 0.000 -0.887 -0.729) 1.148 18.537 ( -0.000 7.292 2.048) 7.575 18.641 ( -0.000 6.106 -6.428) 8.865 19.977 ( -0.000 12.086 -9.573) 15.418 ======================= Grid point 139 (53/85) ======================= q-point: (-0.33 0.56 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.430 0.420 3.871) 3.918 1.471 ( -3.809 5.586 1.641) 6.958 2.147 ( -12.134 6.757 -5.972) 15.118 2.332 ( -6.437 1.954 1.876) 6.984 2.558 ( 1.518 5.208 4.121) 6.812 2.724 ( 1.613 6.016 -2.477) 6.703 2.778 ( 10.255 8.041 -7.762) 15.168 3.060 ( -0.697 9.274 3.116) 9.808 3.282 ( 3.904 3.299 2.608) 5.738 3.648 ( -8.949 2.044 -8.357) 12.414 3.751 ( -1.405 -1.879 -3.642) 4.333 3.808 ( 4.002 -0.998 2.889) 5.035 3.973 ( 10.838 6.509 -5.906) 13.954 4.070 ( 4.209 9.815 -11.380) 15.606 4.137 ( -0.807 -1.580 -0.089) 1.777 4.487 ( -1.879 -9.154 2.906) 9.786 4.866 ( -5.736 1.032 4.983) 7.668 5.020 ( -4.991 -1.589 2.622) 5.857 5.128 ( 4.385 0.708 0.304) 4.452 5.283 ( -2.244 5.851 2.724) 6.833 5.399 ( 1.490 9.550 -3.151) 10.166 5.712 ( -1.740 10.026 -7.524) 12.655 5.810 ( 2.265 3.842 -0.474) 4.485 5.878 ( -4.117 0.935 2.121) 4.725 5.989 ( 0.034 -1.044 4.240) 4.366 6.107 ( 3.777 -2.539 7.395) 8.683 6.391 ( -6.504 0.004 -1.458) 6.665 6.573 ( 10.412 0.364 -0.003) 10.419 6.764 ( -3.552 4.285 -3.297) 6.468 6.910 ( 4.484 9.162 0.765) 10.229 7.182 ( -9.386 -0.670 -0.964) 9.459 7.336 ( -2.504 -2.292 -4.743) 5.833 7.547 ( 13.760 -1.275 -4.237) 14.454 8.575 ( -3.430 -10.640 1.964) 11.351 8.638 ( 2.631 -5.098 2.605) 6.301 9.018 ( -2.929 -7.554 -1.734) 8.286 9.227 ( -5.902 1.040 3.475) 6.928 9.334 ( 3.826 -0.389 3.645) 5.299 9.519 ( 0.730 3.572 3.789) 5.258 10.160 ( -4.034 -8.081 -0.494) 9.046 10.242 ( 4.648 -7.609 -0.574) 8.935 10.424 ( 2.277 -11.717 5.208) 13.023 11.103 ( -0.352 8.806 1.799) 8.995 11.356 ( -1.784 4.222 -4.748) 6.599 11.517 ( -0.333 -1.092 -0.414) 1.214 12.109 ( -6.507 5.586 -10.860) 13.838 12.557 ( 7.095 15.044 0.213) 16.635 13.559 ( -1.234 -7.381 2.625) 7.930 14.926 ( -1.670 3.213 -2.544) 4.425 15.021 ( 2.022 5.947 -3.081) 6.996 15.636 ( -2.902 -4.729 -0.452) 5.567 16.092 ( -5.184 -11.926 1.091) 13.050 16.210 ( 7.447 -10.260 5.189) 13.699 18.283 ( 0.450 2.169 2.070) 3.032 18.537 ( -2.401 6.473 -4.301) 8.135 18.625 ( 4.525 5.980 -1.777) 7.707 19.890 ( -0.208 15.249 -7.617) 17.047 ======================= Grid point 140 (54/85) ======================= q-point: (-0.22 0.56 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -3.635 0.319 -1.058) 3.799 1.460 ( -3.045 2.365 -1.207) 4.040 1.966 ( -10.398 5.247 -4.636) 12.535 2.369 ( -0.197 -3.104 5.244) 6.097 2.506 ( 0.922 -6.217 -10.297) 12.064 2.773 ( 5.412 9.917 3.242) 11.754 2.991 ( 8.568 18.836 6.600) 21.720 3.103 ( -1.091 5.218 -0.621) 5.367 3.352 ( 5.362 2.738 -4.738) 7.661 3.452 ( -4.926 1.532 -4.096) 6.587 3.683 ( 2.082 4.199 -1.695) 4.984 3.883 ( 5.482 4.091 -1.505) 7.003 3.962 ( 3.846 12.820 -3.404) 13.810 4.090 ( 6.404 7.662 -1.322) 10.073 4.211 ( -3.052 -6.275 8.924) 11.328 4.441 ( -5.269 -6.593 0.409) 8.449 4.860 ( -6.204 -3.899 -0.925) 7.385 4.985 ( 0.477 -4.506 -0.714) 4.587 5.140 ( 3.599 1.725 -0.576) 4.033 5.347 ( -1.183 8.806 -0.735) 8.915 5.410 ( 1.122 8.190 -0.381) 8.275 5.644 ( -0.566 5.142 -1.176) 5.305 5.791 ( -1.309 -6.557 -1.603) 6.876 5.892 ( 3.659 2.956 -0.889) 4.788 6.067 ( -4.169 1.409 2.902) 5.271 6.191 ( -2.304 -0.770 -0.458) 2.472 6.349 ( 1.574 -0.800 1.499) 2.316 6.611 ( 8.499 -2.246 -4.747) 9.990 6.700 ( -2.476 -2.741 -0.585) 3.739 6.999 ( -1.224 8.493 2.015) 8.814 7.080 ( -9.868 0.736 -0.021) 9.896 7.341 ( 9.171 11.028 0.167) 14.344 7.627 ( 7.702 0.967 1.269) 7.866 8.491 ( -5.461 -13.221 0.626) 14.318 8.647 ( 0.609 -5.568 0.088) 5.602 8.948 ( -3.656 -6.640 0.775) 7.619 9.244 ( -2.056 2.622 0.957) 3.466 9.399 ( 2.771 0.207 0.553) 2.833 9.589 ( -0.718 1.824 1.902) 2.731 10.040 ( -4.785 -9.672 -1.292) 10.868 10.212 ( -0.252 -7.523 0.578) 7.550 10.586 ( 8.211 -5.931 9.599) 13.955 11.102 ( -6.325 6.546 -4.761) 10.272 11.292 ( 1.320 5.530 -2.951) 6.405 11.502 ( -0.235 -1.085 -0.245) 1.137 11.920 ( -3.185 1.056 -6.431) 7.253 12.707 ( 7.230 15.290 0.345) 16.917 13.528 ( -3.001 -9.027 0.823) 9.548 14.891 ( -2.296 2.155 -0.920) 3.280 15.048 ( 4.537 7.921 -1.297) 9.220 15.573 ( -2.305 -4.867 -0.852) 5.452 15.959 ( -7.015 -12.535 -0.059) 14.364 16.336 ( 4.450 -6.090 4.794) 8.937 18.366 ( 1.125 4.075 3.913) 5.761 18.478 ( 1.249 5.737 -4.681) 7.509 18.654 ( 1.996 2.594 -0.701) 3.347 19.867 ( 1.849 13.936 -3.963) 14.606 ======================= Grid point 148 (55/85) ======================= q-point: (-0.33 -0.33 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -0.000 0.204 -1.059) 1.079 1.497 ( -0.000 3.205 -3.406) 4.677 2.089 ( -0.000 4.497 -8.244) 9.391 2.410 ( 0.000 -8.273 3.208) 8.873 2.427 ( -0.000 0.578 -11.411) 11.425 2.727 ( -0.000 17.452 1.768) 17.541 2.891 ( -0.000 13.961 9.070) 16.648 3.168 ( -0.000 6.477 1.794) 6.721 3.231 ( -0.000 2.106 -13.088) 13.257 3.561 ( 0.000 0.783 4.139) 4.212 3.689 ( -0.000 1.539 -7.484) 7.640 3.743 ( -0.000 3.475 -5.138) 6.203 3.956 ( -0.000 14.737 0.114) 14.737 4.004 ( -0.000 10.584 1.071) 10.638 4.259 ( 0.000 -5.608 12.893) 14.060 4.499 ( 0.000 -7.184 1.299) 7.300 4.949 ( 0.000 -1.719 0.578) 1.813 4.951 ( 0.000 -7.880 -8.692) 11.732 5.099 ( -0.000 4.015 -1.055) 4.151 5.369 ( -0.000 2.814 3.588) 4.560 5.405 ( -0.000 13.459 -3.229) 13.841 5.666 ( -0.000 11.198 -4.706) 12.147 5.771 ( 0.000 -1.491 -2.696) 3.081 5.853 ( 0.000 -5.948 -1.227) 6.073 6.120 ( -0.000 3.345 4.368) 5.502 6.213 ( -0.000 2.772 5.511) 6.169 6.404 ( 0.000 -6.163 -4.591) 7.685 6.425 ( -0.000 -0.728 -3.958) 4.024 6.728 ( 0.000 -5.318 -2.577) 5.910 7.026 ( -0.000 17.676 4.433) 18.223 7.230 ( -0.000 3.782 1.855) 4.212 7.257 ( -0.000 0.374 -6.235) 6.247 7.505 ( 0.000 0.957 8.258) 8.313 8.551 ( 0.000 -13.158 1.278) 13.220 8.630 ( 0.000 -6.109 0.839) 6.166 8.983 ( 0.000 -6.205 0.135) 6.207 9.282 ( -0.000 3.005 -1.776) 3.490 9.353 ( 0.000 -1.539 1.211) 1.958 9.602 ( -0.000 1.819 2.824) 3.359 10.099 ( 0.000 -10.523 -1.807) 10.677 10.204 ( 0.000 -6.387 4.121) 7.601 10.501 ( 0.000 -7.448 8.556) 11.344 11.167 ( -0.000 6.898 0.292) 6.904 11.277 ( -0.000 5.791 -7.946) 9.832 11.503 ( 0.000 -1.421 -0.379) 1.471 11.952 ( -0.000 1.061 -10.154) 10.209 12.634 ( -0.000 16.251 1.737) 16.344 13.554 ( 0.000 -9.020 0.867) 9.062 14.934 ( -0.000 3.967 -0.158) 3.970 14.987 ( -0.000 6.307 -2.693) 6.858 15.594 ( 0.000 -5.643 -1.852) 5.939 16.050 ( 0.000 -11.927 0.147) 11.928 16.269 ( 0.000 -7.841 8.141) 11.303 18.356 ( -0.000 4.799 4.043) 6.276 18.465 ( -0.000 5.948 -6.225) 8.610 18.633 ( -0.000 3.838 0.393) 3.858 19.852 ( -0.000 15.761 -5.449) 16.676 ======================= Grid point 149 (56/85) ======================= q-point: (-0.22 -0.33 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.666 2.040 -5.078) 5.513 1.406 ( -0.433 0.133 -6.498) 6.514 1.896 ( -6.679 2.259 -12.769) 14.586 2.222 ( 7.580 0.441 -14.253) 16.149 2.436 ( 1.907 -12.217 5.663) 13.600 2.853 ( -0.835 4.853 -3.747) 6.187 2.920 ( 7.493 10.444 -8.356) 15.331 3.180 ( -2.794 9.119 3.022) 10.004 3.278 ( 7.745 8.073 4.896) 12.212 3.521 ( -9.261 1.090 0.491) 9.337 3.677 ( 2.244 0.345 -1.910) 2.967 3.807 ( 9.405 2.808 7.047) 12.083 4.067 ( -2.529 13.056 4.409) 14.010 4.125 ( 1.867 9.805 2.528) 10.296 4.388 ( -7.805 -8.261 1.173) 11.425 4.451 ( -1.618 -3.551 2.851) 4.833 4.722 ( 0.542 -6.157 -8.902) 10.837 4.905 ( 1.521 -4.209 -2.767) 5.262 5.142 ( 4.402 5.581 0.771) 7.150 5.419 ( -3.128 11.912 -0.924) 12.351 5.447 ( -0.325 3.245 2.916) 4.375 5.644 ( -1.315 1.891 -2.329) 3.276 5.709 ( 2.636 -4.518 -3.191) 6.127 5.821 ( 4.482 -0.110 -1.457) 4.714 6.090 ( -5.964 0.212 -6.317) 8.690 6.186 ( -0.255 -5.158 -5.649) 7.654 6.349 ( 0.409 1.086 2.059) 2.363 6.436 ( 8.475 -3.131 -0.010) 9.035 6.645 ( 0.130 -7.886 -2.754) 8.354 7.144 ( -6.146 3.808 -0.557) 7.251 7.180 ( -4.432 14.581 4.414) 15.866 7.397 ( 5.879 11.523 5.812) 14.182 7.701 ( 1.789 4.015 9.126) 10.130 8.489 ( -4.114 -12.315 1.506) 13.071 8.625 ( 1.188 -6.228 1.867) 6.609 8.924 ( -2.199 -7.676 -2.518) 8.372 9.237 ( -1.009 3.911 -4.130) 5.777 9.357 ( 3.389 0.953 -1.638) 3.883 9.612 ( -1.061 -0.002 -1.452) 1.799 10.037 ( -2.485 -9.668 2.086) 10.198 10.271 ( -3.873 -4.455 7.447) 9.502 10.656 ( 5.863 -4.840 8.725) 11.572 11.078 ( -8.220 6.362 -9.576) 14.133 11.234 ( 6.067 5.733 -2.654) 8.759 11.491 ( 0.142 -1.457 -0.204) 1.478 11.804 ( 1.441 -4.583 -5.117) 7.019 12.762 ( 3.059 14.826 1.643) 15.227 13.498 ( -1.451 -9.885 -0.733) 10.018 14.930 ( -4.170 3.653 0.209) 5.548 15.022 ( 5.616 6.607 -0.492) 8.685 15.527 ( -0.370 -5.895 -1.975) 6.228 16.004 ( -5.750 -8.211 3.804) 10.722 16.366 ( 1.512 -6.094 5.039) 8.051 18.393 ( -0.260 4.417 -4.285) 6.159 18.454 ( 1.943 4.627 1.321) 5.189 18.685 ( 0.328 2.651 4.387) 5.136 19.862 ( 1.746 12.884 -2.618) 13.263 ======================= Grid point 158 (57/85) ======================= q-point: (-0.22 -0.22 0.11) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.000 3.497 -5.485) 6.505 1.267 ( 0.000 -3.820 -7.455) 8.376 1.677 ( -0.000 -0.454 -17.273) 17.279 1.789 ( -0.000 3.410 -26.269) 26.489 2.474 ( 0.000 -12.617 7.077) 14.466 2.684 ( 0.000 -9.145 -4.973) 10.410 2.959 ( -0.000 4.685 3.185) 5.665 3.214 ( 0.000 -4.198 -9.990) 10.836 3.214 ( -0.000 14.982 -8.110) 17.037 3.662 ( 0.000 0.911 9.558) 9.601 3.692 ( 0.000 -7.487 0.516) 7.504 3.940 ( -0.000 5.085 4.381) 6.712 4.133 ( 0.000 -4.240 2.589) 4.967 4.220 ( -0.000 11.500 1.555) 11.605 4.324 ( -0.000 4.550 -0.464) 4.574 4.504 ( 0.000 -2.741 0.621) 2.810 4.651 ( 0.000 -0.781 2.237) 2.369 4.865 ( 0.000 -4.062 1.871) 4.472 5.161 ( -0.000 6.353 1.101) 6.447 5.467 ( -0.000 11.316 -2.194) 11.526 5.475 ( 0.000 -1.902 -2.257) 2.952 5.593 ( 0.000 -1.508 -0.442) 1.571 5.708 ( -0.000 8.816 1.728) 8.984 5.782 ( 0.000 -5.416 1.324) 5.576 5.968 ( 0.000 -5.597 -8.541) 10.211 5.983 ( -0.000 0.654 -9.774) 9.795 6.396 ( 0.000 -0.387 -0.635) 0.744 6.411 ( 0.000 -7.262 2.742) 7.762 6.553 ( 0.000 -7.514 -1.887) 7.747 7.184 ( -0.000 1.556 1.201) 1.965 7.369 ( -0.000 17.721 3.443) 18.052 7.546 ( -0.000 11.194 6.959) 13.181 7.885 ( -0.000 4.040 7.865) 8.842 8.488 ( 0.000 -8.593 2.757) 9.025 8.603 ( 0.000 -3.519 -3.040) 4.651 8.834 ( 0.000 -11.053 -1.020) 11.100 9.190 ( -0.000 5.475 -4.239) 6.924 9.311 ( -0.000 2.203 -2.242) 3.144 9.562 ( 0.000 -1.247 -3.579) 3.790 10.051 ( 0.000 -7.967 3.660) 8.768 10.445 ( 0.000 -1.118 9.046) 9.115 10.764 ( 0.000 -4.664 9.026) 10.160 10.948 ( -0.000 7.056 -11.887) 13.824 11.181 ( -0.000 4.639 -2.608) 5.322 11.479 ( 0.000 -1.563 -0.103) 1.566 11.702 ( 0.000 -9.443 -0.847) 9.481 12.849 ( -0.000 12.210 1.473) 12.298 13.430 ( 0.000 -10.423 -1.443) 10.523 14.990 ( -0.000 6.162 -0.738) 6.206 15.020 ( -0.000 3.286 2.373) 4.053 15.456 ( 0.000 -6.329 -2.374) 6.760 16.087 ( 0.000 -2.985 5.275) 6.061 16.418 ( 0.000 -5.569 4.253) 7.007 18.347 ( -0.000 2.887 -2.842) 4.051 18.445 ( -0.000 1.361 -2.718) 3.040 18.837 ( -0.000 5.607 9.226) 10.796 19.873 ( -0.000 9.363 -1.818) 9.538 ======================= Grid point 189 (58/85) ======================= q-point: ( 0.22 0.22 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.000 0.000 -3.223) 3.223 1.319 ( 0.000 -0.000 -3.223) 3.223 1.826 ( -0.000 0.000 -4.077) 4.077 2.464 ( 0.000 -0.000 13.732) 13.732 2.464 ( 0.000 -0.000 13.732) 13.732 3.097 ( -0.000 0.000 -4.934) 4.934 3.161 ( -0.000 0.000 -12.009) 12.009 3.336 ( -0.000 0.000 -5.608) 5.608 3.336 ( -0.000 0.000 -5.608) 5.608 3.671 ( 0.000 0.000 -3.465) 3.465 3.671 ( -0.000 -0.000 -3.465) 3.465 3.770 ( 0.000 -0.000 15.469) 15.469 4.342 ( 0.000 0.000 1.672) 1.672 4.342 ( -0.000 -0.000 1.672) 1.672 4.526 ( -0.000 0.000 -8.539) 8.539 4.577 ( 0.000 -0.000 7.338) 7.338 4.738 ( 0.000 -0.000 9.029) 9.029 4.738 ( 0.000 -0.000 9.029) 9.029 5.167 ( 0.000 0.000 -1.878) 1.878 5.167 ( -0.000 -0.000 -1.878) 1.878 5.628 ( 0.000 -0.000 8.655) 8.655 5.844 ( -0.000 0.000 -5.813) 5.813 5.844 ( -0.000 -0.000 -5.813) 5.813 5.944 ( -0.000 0.000 -2.898) 2.898 6.120 ( 0.000 -0.000 0.803) 0.803 6.120 ( 0.000 -0.000 0.803) 0.803 6.229 ( -0.000 0.000 -5.896) 5.896 6.717 ( 0.000 0.000 9.072) 9.072 6.717 ( 0.000 -0.000 9.072) 9.072 7.262 ( 0.000 -0.000 7.276) 7.276 7.320 ( 0.000 0.000 -4.146) 4.146 7.320 ( -0.000 -0.000 -4.146) 4.146 7.398 ( -0.000 0.000 -13.072) 13.072 8.328 ( 0.000 0.000 4.308) 4.308 8.328 ( -0.000 -0.000 4.308) 4.308 8.883 ( -0.000 0.000 -4.246) 4.246 9.346 ( -0.000 0.000 -2.949) 2.949 9.346 ( -0.000 0.000 -2.949) 2.949 9.673 ( 0.000 -0.000 0.333) 0.333 9.828 ( 0.000 -0.000 6.267) 6.267 10.040 ( -0.000 0.000 -7.114) 7.114 10.040 ( -0.000 -0.000 -7.114) 7.114 11.398 ( 0.000 0.000 0.953) 0.953 11.398 ( -0.000 -0.000 0.953) 0.953 11.464 ( 0.000 -0.000 0.530) 0.530 12.428 ( 0.000 -0.000 21.755) 21.755 13.069 ( 0.000 0.000 -4.686) 4.686 13.069 ( 0.000 -0.000 -4.686) 4.686 15.229 ( 0.000 0.000 4.219) 4.219 15.229 ( -0.000 -0.000 4.219) 4.219 15.455 ( 0.000 -0.000 2.559) 2.559 15.783 ( -0.000 0.000 -6.411) 6.411 15.783 ( -0.000 -0.000 -6.411) 6.411 18.354 ( -0.000 0.000 -6.212) 6.212 18.705 ( 0.000 -0.000 4.235) 4.235 18.705 ( 0.000 -0.000 4.235) 4.235 20.342 ( 0.000 -0.000 5.822) 5.822 ======================= Grid point 190 (59/85) ======================= q-point: (-0.67 0.22 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -5.414 -3.126 -4.158) 7.508 1.305 ( 3.645 2.104 -4.821) 6.400 1.831 ( 7.567 4.369 -0.657) 8.762 2.654 ( -6.553 -3.783 11.733) 13.962 2.699 ( -0.756 -0.436 7.600) 7.649 2.914 ( -6.783 -3.916 -9.257) 12.125 3.049 ( -2.322 -1.341 -1.339) 2.997 3.255 ( 1.230 0.710 -0.811) 1.635 3.280 ( 4.012 2.316 -5.653) 7.308 3.551 ( 0.758 0.438 -5.374) 5.445 3.609 ( 0.220 0.127 -3.258) 3.268 4.019 ( -3.514 -2.029 14.351) 14.913 4.325 ( -5.994 -3.461 2.108) 7.235 4.333 ( 0.884 0.510 -10.387) 10.437 4.376 ( 1.884 1.088 -1.547) 2.669 4.595 ( -10.886 -6.285 4.053) 13.208 4.900 ( 5.182 2.992 5.292) 7.988 4.902 ( 0.376 0.217 3.792) 3.817 5.126 ( -4.088 -2.360 -0.759) 4.781 5.215 ( 4.653 2.686 2.236) 5.820 5.549 ( -6.766 -3.906 -10.040) 12.722 5.693 ( 2.781 1.606 -15.479) 15.809 5.818 ( 5.393 3.114 6.675) 9.129 5.879 ( 3.770 2.177 -7.290) 8.491 6.097 ( -2.217 -1.280 -4.056) 4.796 6.124 ( -6.424 -3.709 4.446) 8.648 6.245 ( 5.043 2.912 1.926) 6.134 6.727 ( -7.139 -4.122 2.458) 8.602 6.863 ( 0.503 0.290 -0.435) 0.726 7.108 ( -3.775 -2.179 -6.759) 8.043 7.307 ( -3.300 -1.905 3.811) 5.390 7.372 ( 8.289 4.785 0.809) 9.605 7.477 ( 6.489 3.747 9.088) 11.779 8.371 ( -5.761 -3.326 9.099) 11.271 8.546 ( 7.470 4.313 8.885) 12.383 8.756 ( -1.759 -1.015 -7.994) 8.248 9.252 ( -4.004 -2.312 -3.775) 5.969 9.296 ( 0.807 0.466 -4.006) 4.113 9.659 ( -1.256 -0.725 -0.974) 1.747 9.923 ( 0.153 0.089 -1.135) 1.148 9.963 ( 4.127 2.383 -6.747) 8.261 10.001 ( 5.141 2.968 7.164) 9.304 11.386 ( -2.240 -1.293 0.152) 2.591 11.413 ( -0.859 -0.496 0.279) 1.031 11.484 ( 1.189 0.687 0.716) 1.549 12.686 ( -13.868 -8.007 10.179) 18.975 12.989 ( 7.048 4.069 1.182) 8.224 13.019 ( 4.706 2.717 -8.044) 9.707 15.231 ( -6.990 -4.036 4.953) 9.470 15.329 ( 0.885 0.511 -0.034) 1.023 15.493 ( -1.695 -0.979 2.426) 3.117 15.723 ( 3.464 2.000 3.082) 5.050 15.741 ( 6.357 3.670 -5.874) 9.401 18.267 ( -0.242 -0.139 -3.221) 3.233 18.721 ( -3.475 -2.006 0.221) 4.019 18.783 ( 2.432 1.404 2.006) 3.451 20.404 ( -3.301 -1.906 2.961) 4.827 ======================= Grid point 191 (60/85) ======================= q-point: (-0.56 0.22 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -1.699 -0.981 -0.926) 2.169 1.254 ( 1.048 0.605 -4.015) 4.193 1.973 ( 10.142 5.855 3.974) 12.366 2.557 ( -15.967 -9.219 -6.726) 19.626 2.643 ( -10.487 -6.055 -11.209) 16.501 2.820 ( -5.537 -3.197 6.213) 8.915 2.909 ( -4.412 -2.547 -0.514) 5.120 3.211 ( 6.140 3.545 -8.394) 10.988 3.286 ( -2.068 -1.194 1.837) 3.013 3.530 ( -1.341 -0.774 2.673) 3.090 3.765 ( 8.734 5.042 12.014) 15.686 4.143 ( 1.689 0.975 -10.460) 10.640 4.176 ( -13.255 -7.653 -2.883) 15.575 4.209 ( -11.881 -6.859 12.278) 18.410 4.400 ( 4.865 2.809 -0.999) 5.705 4.534 ( -2.231 -1.288 0.241) 2.587 4.873 ( -4.378 -2.528 -3.395) 6.090 4.897 ( -5.545 -3.201 -7.965) 10.219 5.130 ( 5.959 3.440 7.265) 10.006 5.249 ( 1.963 1.133 -8.523) 8.819 5.489 ( 3.779 2.182 2.447) 5.003 5.489 ( 4.583 2.646 -5.493) 7.627 5.742 ( 4.559 2.632 -13.461) 14.453 5.938 ( 4.183 2.415 -2.791) 5.578 6.025 ( -0.497 -0.287 -2.250) 2.322 6.121 ( -9.553 -5.515 5.138) 12.169 6.278 ( -2.913 -1.682 2.864) 4.417 6.715 ( 0.024 0.014 1.606) 1.606 6.730 ( -8.027 -4.634 -3.210) 9.808 7.076 ( 11.442 6.606 -6.231) 14.608 7.322 ( -5.172 -2.986 2.315) 6.405 7.546 ( 8.855 5.112 5.529) 11.624 7.681 ( 3.600 2.079 5.459) 6.862 8.474 ( -5.280 -3.048 3.440) 7.000 8.623 ( -1.496 -0.864 1.846) 2.528 8.778 ( 3.160 1.824 8.420) 9.176 9.126 ( -4.961 -2.864 -3.462) 6.693 9.228 ( 0.524 0.303 -3.730) 3.779 9.614 ( -1.923 -1.110 -1.664) 2.775 9.912 ( 3.586 2.071 -3.386) 5.349 9.964 ( 4.820 2.783 2.199) 5.984 10.231 ( 7.209 4.162 9.356) 12.523 11.345 ( -2.701 -1.560 -1.493) 3.458 11.393 ( -1.941 -1.121 -0.688) 2.345 11.509 ( 0.615 0.355 0.606) 0.934 12.542 ( -12.395 -7.156 -3.389) 14.708 12.907 ( 4.593 2.652 -9.979) 11.301 13.205 ( 6.377 3.682 8.744) 11.432 15.237 ( -3.855 -2.226 2.288) 5.005 15.268 ( -1.311 -0.757 -4.271) 4.532 15.506 ( -4.033 -2.328 3.210) 5.656 15.726 ( 3.515 2.030 -1.851) 4.461 15.939 ( 7.797 4.501 10.452) 13.795 18.233 ( -0.292 -0.169 -0.279) 0.437 18.635 ( -4.919 -2.840 -3.712) 6.785 18.832 ( 4.535 2.618 -1.214) 5.376 20.358 ( -5.284 -3.051 -2.500) 6.593 ======================= Grid point 192 (61/85) ======================= q-point: (-0.44 0.22 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 0.806 0.466 2.723) 2.878 1.177 ( -1.896 -1.094 -4.323) 4.846 2.060 ( -18.285 -10.557 -8.607) 22.801 2.169 ( -21.548 -12.441 -11.132) 27.258 2.292 ( 6.541 3.776 -0.009) 7.553 2.848 ( -8.431 -4.868 5.511) 11.187 2.947 ( 6.180 3.568 -1.171) 7.232 3.138 ( 5.074 2.930 -7.259) 9.328 3.295 ( -5.528 -3.192 5.026) 8.124 3.571 ( -11.306 -6.527 9.183) 15.961 3.799 ( -1.945 -1.123 -11.125) 11.349 3.885 ( -13.015 -7.514 -2.438) 15.225 4.269 ( 9.915 5.724 11.122) 15.962 4.310 ( -6.934 -4.004 7.827) 11.197 4.432 ( -0.177 -0.102 0.700) 0.729 4.541 ( -1.493 -0.862 1.651) 2.388 4.746 ( 6.052 3.494 -8.439) 10.957 4.747 ( 6.714 3.877 -8.140) 11.242 5.045 ( -0.624 -0.360 -9.473) 9.500 5.361 ( 4.876 2.815 8.776) 10.427 5.515 ( 5.006 2.890 -10.292) 11.804 5.568 ( 3.264 1.885 -2.323) 4.428 5.598 ( 2.801 1.617 2.758) 4.251 5.805 ( -2.800 -1.617 -10.169) 10.670 5.968 ( -0.288 -0.166 -2.076) 2.103 6.065 ( -9.436 -5.448 1.570) 11.008 6.362 ( -1.110 -0.641 7.079) 7.195 6.623 ( -5.807 -3.353 0.161) 6.707 6.762 ( 2.806 1.620 1.166) 3.443 7.106 ( 14.196 8.196 -7.512) 18.031 7.232 ( -6.061 -3.499 -5.032) 8.620 7.746 ( 9.129 5.270 4.001) 11.274 7.749 ( 1.713 0.989 -1.263) 2.347 8.371 ( -6.951 -4.013 -0.294) 8.032 8.760 ( 0.065 0.038 7.685) 7.686 8.862 ( -6.896 -3.981 1.964) 8.202 9.071 ( 1.850 1.068 1.227) 2.464 9.216 ( 2.042 1.179 1.277) 2.681 9.547 ( -2.595 -1.498 -3.138) 4.339 9.956 ( 2.776 1.603 4.766) 5.744 10.082 ( 4.277 2.470 3.638) 6.134 10.496 ( 8.645 4.991 8.971) 13.421 11.260 ( -3.166 -1.828 -4.245) 5.602 11.338 ( -2.879 -1.662 -2.288) 4.035 11.518 ( -0.425 -0.245 0.303) 0.577 12.322 ( -8.314 -4.800 -7.080) 11.928 12.793 ( 6.214 3.588 -9.230) 11.691 13.404 ( 3.993 2.305 6.018) 7.581 15.177 ( -0.239 -0.138 -4.552) 4.560 15.183 ( -0.345 -0.199 -5.937) 5.950 15.514 ( -5.446 -3.144 3.601) 7.247 15.802 ( -0.099 -0.057 9.163) 9.164 16.219 ( 6.446 3.722 9.953) 12.429 18.246 ( -0.494 -0.285 2.157) 2.231 18.491 ( -4.392 -2.536 -5.318) 7.349 18.852 ( 6.916 3.993 -4.022) 8.942 20.192 ( -5.613 -3.241 -8.134) 10.401 ======================= Grid point 193 (62/85) ======================= q-point: (-0.33 0.22 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -5.790 -3.343 -8.066) 10.476 1.161 ( 0.809 0.467 3.926) 4.036 1.601 ( -22.214 -12.825 -4.546) 26.051 1.674 ( -26.414 -15.250 -8.568) 31.681 2.545 ( 11.254 6.498 8.809) 15.700 2.821 ( -9.420 -5.439 3.997) 11.589 2.919 ( 1.247 0.720 -7.008) 7.155 3.072 ( 0.300 0.173 -2.954) 2.975 3.283 ( -3.093 -1.786 -5.110) 6.235 3.596 ( -19.582 -11.306 15.853) 27.615 3.654 ( 0.999 0.577 1.042) 1.554 3.855 ( 2.593 1.497 3.332) 4.480 4.299 ( -4.726 -2.729 -5.586) 7.809 4.330 ( -3.494 -2.017 1.059) 4.171 4.496 ( 7.497 4.328 -3.243) 9.244 4.502 ( 2.502 1.445 -6.458) 7.075 4.763 ( 8.323 4.805 -3.091) 10.095 4.824 ( 8.230 4.752 3.385) 10.088 4.985 ( 5.687 3.283 0.918) 6.630 5.353 ( -5.475 -3.161 -8.735) 10.783 5.362 ( 7.654 4.419 -10.880) 14.017 5.608 ( 1.204 0.695 0.822) 1.615 5.643 ( 0.795 0.459 4.251) 4.349 5.765 ( 3.702 2.137 2.786) 5.103 5.936 ( -2.193 -1.266 0.138) 2.536 5.965 ( -8.199 -4.734 -0.417) 9.476 6.439 ( -3.149 -1.818 3.542) 5.077 6.573 ( -4.796 -2.769 0.728) 5.586 6.773 ( -4.443 -2.565 -2.478) 5.698 7.078 ( 2.666 1.539 -4.362) 5.339 7.156 ( 15.412 8.898 -6.535) 18.958 7.691 ( 0.898 0.518 -6.271) 6.356 7.891 ( 8.015 4.628 0.214) 9.258 8.364 ( -5.104 -2.947 7.592) 9.611 8.757 ( -9.434 -5.447 -0.851) 10.926 8.871 ( 0.628 0.363 5.028) 5.080 9.154 ( 3.311 1.912 2.879) 4.786 9.249 ( -1.236 -0.714 -2.092) 2.533 9.470 ( -1.363 -0.787 -0.204) 1.587 10.149 ( 3.359 1.940 11.744) 12.368 10.168 ( 0.790 0.456 2.013) 2.210 10.742 ( 8.448 4.877 6.252) 11.586 11.108 ( -3.870 -2.234 -8.104) 9.255 11.239 ( -3.898 -2.251 -4.075) 6.072 11.511 ( -1.173 -0.677 0.057) 1.355 12.083 ( -6.917 -3.994 -9.141) 12.139 12.739 ( 8.565 4.945 -6.458) 11.812 13.506 ( 0.247 0.142 2.317) 2.334 15.044 ( -0.362 -0.209 -7.409) 7.420 15.102 ( 0.856 0.494 -4.245) 4.358 15.501 ( -5.964 -3.443 2.903) 7.473 16.023 ( 1.011 0.584 11.961) 12.018 16.423 ( 3.093 1.786 5.769) 6.786 18.296 ( -0.113 -0.065 3.833) 3.835 18.363 ( -2.270 -1.311 -3.943) 4.734 18.864 ( 9.263 5.348 -5.142) 11.868 19.966 ( -3.596 -2.076 -9.404) 10.280 ======================= Grid point 194 (63/85) ======================= q-point: (-0.22 0.22 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -5.990 -3.459 -4.086) 8.034 1.215 ( -3.254 -1.879 2.937) 4.769 1.432 ( -12.749 -7.361 13.829) 20.198 1.469 ( -10.220 -5.901 10.636) 15.887 2.703 ( -6.333 -3.656 -4.470) 8.571 2.757 ( -9.792 -5.654 1.456) 11.400 2.890 ( 11.005 6.354 5.553) 13.868 3.086 ( -3.075 -1.775 6.976) 7.828 3.093 ( -0.056 -0.032 -9.359) 9.359 3.676 ( -16.360 -9.445 15.945) 24.720 3.751 ( 3.287 1.898 0.104) 3.797 3.961 ( 6.860 3.961 -1.022) 7.987 4.165 ( 4.118 2.377 -5.449) 7.232 4.231 ( -2.687 -1.551 -6.469) 7.175 4.391 ( 3.436 1.984 -9.959) 10.720 4.506 ( 1.074 0.620 -0.130) 1.247 4.714 ( 2.116 1.222 -6.649) 7.084 4.902 ( 2.525 1.458 -0.837) 3.033 5.116 ( 6.089 3.516 0.554) 7.053 5.320 ( 2.186 1.262 7.905) 8.298 5.345 ( 10.350 5.976 -3.096) 12.346 5.651 ( 4.747 2.740 0.469) 5.501 5.653 ( -1.620 -0.935 -2.130) 2.835 5.823 ( 0.614 0.354 -0.934) 1.172 5.888 ( -5.768 -3.330 2.955) 7.287 5.949 ( -5.863 -3.385 5.540) 8.748 6.411 ( -4.393 -2.536 -0.224) 5.078 6.515 ( -5.121 -2.957 -0.926) 5.986 6.624 ( -8.464 -4.886 -0.733) 9.800 7.142 ( 8.480 4.896 -0.495) 9.805 7.247 ( 15.969 9.220 -4.419) 18.962 7.585 ( 3.358 1.939 -6.932) 7.942 7.939 ( 5.768 3.330 -4.106) 7.825 8.493 ( -3.131 -1.808 10.721) 11.314 8.625 ( -8.630 -4.983 -1.702) 10.109 8.944 ( -3.473 -2.005 1.948) 4.459 9.129 ( -1.609 -0.929 -3.517) 3.977 9.239 ( 2.475 1.429 2.734) 3.955 9.507 ( -0.369 -0.213 3.488) 3.514 10.161 ( -3.424 -1.977 -1.147) 4.116 10.417 ( 5.112 2.951 10.016) 11.626 10.884 ( 4.116 2.377 -1.379) 4.949 10.896 ( -3.775 -2.180 -7.792) 8.929 11.132 ( -1.714 -0.990 -1.428) 2.441 11.495 ( -1.425 -0.823 0.020) 1.645 11.848 ( -8.120 -4.688 -5.870) 11.063 12.765 ( 10.218 5.899 -3.467) 12.297 13.499 ( -5.703 -3.292 1.109) 6.678 14.958 ( 1.940 1.120 -2.622) 3.449 15.047 ( 1.811 1.046 -3.559) 4.127 15.480 ( -5.685 -3.282 2.503) 7.026 16.157 ( -0.661 -0.381 1.450) 1.638 16.491 ( -1.026 -0.593 0.388) 1.247 18.308 ( 0.425 0.245 -0.685) 0.843 18.374 ( 0.888 0.513 3.799) 3.935 18.885 ( 9.904 5.718 -6.253) 13.034 19.823 ( 2.123 1.225 -4.175) 4.841 ======================= Grid point 199 (64/85) ======================= q-point: ( 0.33 -0.67 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 -8.886 -2.250) 9.167 1.250 ( -0.000 8.692 -3.706) 9.449 1.865 ( -0.000 8.450 4.431) 9.541 2.683 ( 0.000 -10.619 -8.373) 13.523 2.789 ( 0.000 -3.544 2.187) 4.165 2.816 ( -0.000 2.847 -3.509) 4.519 3.002 ( 0.000 -8.752 -7.853) 11.759 3.190 ( 0.000 -1.661 0.326) 1.693 3.267 ( -0.000 4.908 0.760) 4.966 3.547 ( 0.000 -2.268 8.489) 8.787 3.667 ( -0.000 7.974 6.263) 10.139 4.107 ( -0.000 2.252 -11.345) 11.566 4.251 ( 0.000 0.565 8.553) 8.572 4.310 ( 0.000 -8.857 -0.532) 8.873 4.380 ( -0.000 1.668 0.335) 1.701 4.741 ( 0.000 -7.036 5.668) 9.035 4.846 ( 0.000 -10.184 -3.813) 10.874 4.945 ( 0.000 -4.045 -1.514) 4.319 5.034 ( 0.000 -5.643 -6.041) 8.267 5.224 ( -0.000 12.455 -9.350) 15.573 5.430 ( -0.000 2.702 -2.943) 3.995 5.462 ( -0.000 7.747 -3.339) 8.436 5.693 ( -0.000 -0.233 -11.851) 11.853 5.877 ( -0.000 2.879 -0.322) 2.897 6.045 ( 0.000 -0.557 0.048) 0.560 6.247 ( 0.000 -2.958 4.671) 5.529 6.284 ( 0.000 -1.980 2.955) 3.558 6.711 ( 0.000 -4.183 -3.483) 5.443 6.832 ( -0.000 7.476 -4.777) 8.872 6.940 ( 0.000 -6.100 -7.365) 9.563 7.378 ( 0.000 -4.125 6.845) 7.992 7.455 ( -0.000 8.705 2.614) 9.089 7.643 ( 0.000 2.402 8.319) 8.659 8.572 ( 0.000 -5.211 -5.344) 7.464 8.575 ( 0.000 -7.629 12.877) 14.967 8.762 ( -0.000 11.234 7.871) 13.717 9.201 ( 0.000 -1.250 -3.645) 3.853 9.204 ( 0.000 -2.380 -4.379) 4.984 9.633 ( 0.000 -2.144 -1.586) 2.667 9.870 ( -0.000 -0.260 -1.588) 1.609 9.921 ( -0.000 5.309 0.969) 5.397 10.163 ( -0.000 6.204 9.351) 11.222 11.356 ( 0.000 -6.457 -1.495) 6.628 11.430 ( -0.000 2.222 -0.487) 2.275 11.496 ( -0.000 1.159 0.772) 1.393 12.723 ( 0.000 -6.345 -10.002) 11.845 12.798 ( 0.000 -3.257 -6.066) 6.885 13.144 ( -0.000 8.242 9.875) 12.862 15.275 ( 0.000 -2.502 -3.912) 4.644 15.279 ( 0.000 -1.979 -1.833) 2.698 15.563 ( 0.000 0.327 3.431) 3.447 15.682 ( 0.000 -5.292 3.687) 6.450 15.859 ( -0.000 11.718 9.296) 14.957 18.236 ( -0.000 0.100 -0.281) 0.298 18.698 ( 0.000 -3.893 -3.612) 5.310 18.772 ( -0.000 2.561 -2.066) 3.291 20.407 ( 0.000 -3.158 -3.059) 4.397 ======================= Grid point 201 (65/85) ======================= q-point: (-0.56 0.33 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 2.883 -7.379 0.406) 7.933 1.231 ( -2.479 7.180 -2.165) 7.898 2.061 ( 4.934 10.250 8.483) 14.190 2.410 ( -10.162 -15.063 -9.639) 20.569 2.566 ( -16.050 -2.517 -12.145) 20.284 2.797 ( 5.358 -6.393 -2.755) 8.784 2.874 ( 8.141 2.394 -5.612) 10.173 3.157 ( -8.623 2.031 -0.256) 8.863 3.332 ( 3.849 1.335 1.532) 4.353 3.684 ( -3.715 -1.532 7.049) 8.114 3.831 ( -2.221 2.441 -0.713) 3.376 4.052 ( 8.208 0.918 4.949) 9.628 4.197 ( -12.874 -3.211 -2.673) 13.535 4.331 ( 2.774 -3.171 1.598) 4.506 4.395 ( 4.429 1.915 -1.240) 4.982 4.614 ( 0.950 -0.530 -6.082) 6.178 4.703 ( -2.613 -0.682 -9.569) 9.943 4.796 ( -14.245 -4.120 0.092) 14.829 5.058 ( -0.213 -4.059 -6.108) 7.337 5.169 ( 15.754 -7.650 7.708) 19.134 5.444 ( 3.723 1.548 -3.715) 5.482 5.463 ( 1.242 2.473 -9.829) 10.211 5.586 ( 1.093 15.076 4.138) 15.672 5.848 ( 0.182 2.142 -4.141) 4.665 6.032 ( -6.246 -1.731 -0.429) 6.495 6.230 ( -7.042 -3.660 -0.162) 7.938 6.329 ( 3.706 -0.785 2.458) 4.516 6.643 ( 5.745 -3.962 -4.572) 8.343 6.737 ( -5.272 4.069 -2.900) 7.263 6.886 ( 9.279 4.993 -5.678) 11.969 7.397 ( -10.261 -1.838 0.836) 10.458 7.580 ( 9.304 4.144 2.764) 10.554 7.729 ( 0.508 0.675 -0.302) 0.897 8.467 ( -3.046 -4.633 -0.443) 5.562 8.756 ( 0.255 -6.292 9.341) 11.265 8.944 ( -1.421 4.705 6.998) 8.552 9.093 ( -4.012 -1.923 -2.950) 5.338 9.168 ( 3.293 -0.295 -0.704) 3.380 9.580 ( -1.017 -1.763 -2.886) 3.531 9.911 ( 1.928 -2.039 5.911) 6.544 10.022 ( 1.764 4.699 5.547) 7.481 10.384 ( 3.337 8.818 8.880) 12.952 11.267 ( 0.383 -9.704 -4.097) 10.541 11.411 ( -2.913 3.119 -1.705) 4.596 11.518 ( 0.311 0.728 0.633) 1.013 12.469 ( -7.074 -3.302 -9.862) 12.578 12.674 ( 6.186 2.276 -10.651) 12.525 13.350 ( 1.676 2.322 8.372) 8.848 15.179 ( -0.019 -0.399 -5.340) 5.355 15.188 ( -0.148 0.290 -6.848) 6.856 15.609 ( -4.075 -2.141 4.288) 6.291 15.789 ( 1.326 -7.024 10.372) 12.597 16.125 ( 3.095 9.992 10.644) 14.923 18.255 ( -0.325 0.577 2.086) 2.188 18.566 ( -3.302 -3.520 -6.188) 7.848 18.744 ( 4.304 3.564 -5.041) 7.526 20.264 ( -2.111 -2.203 -9.784) 10.249 ======================= Grid point 202 (66/85) ======================= q-point: (-0.44 0.33 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 4.363 -8.646 -0.777) 9.716 1.200 ( -5.209 6.651 -0.593) 8.469 1.989 ( -21.181 -12.790 -7.673) 25.905 2.181 ( -24.668 -0.821 -9.527) 26.457 2.359 ( 8.135 9.791 9.209) 15.711 2.771 ( 9.946 -3.839 -4.871) 11.721 2.862 ( 6.253 3.753 -5.749) 9.287 3.075 ( -3.496 2.527 -2.495) 4.983 3.359 ( 0.150 1.807 -4.141) 4.520 3.652 ( -2.529 -6.974 0.253) 7.423 3.813 ( -2.757 0.844 0.856) 3.007 3.991 ( -15.072 -4.114 7.408) 17.291 4.227 ( 8.232 -2.034 -12.253) 14.901 4.319 ( 6.951 0.389 -3.154) 7.643 4.406 ( 2.333 4.100 -5.097) 6.945 4.542 ( 0.202 0.642 -1.805) 1.927 4.665 ( 2.870 3.524 5.371) 7.036 4.751 ( -9.164 0.192 8.073) 12.214 4.930 ( 0.787 -5.188 -3.144) 6.118 5.242 ( 4.395 2.195 -11.350) 12.368 5.418 ( 7.060 0.269 4.957) 8.631 5.488 ( 4.532 -3.325 -0.288) 5.629 5.710 ( -5.155 3.970 -0.125) 6.508 5.745 ( -2.503 7.499 -1.091) 7.981 5.975 ( -3.302 0.562 1.592) 3.709 6.119 ( -7.445 -3.623 -2.120) 8.546 6.419 ( 5.220 -1.061 1.828) 5.632 6.595 ( 4.850 -2.850 -3.453) 6.601 6.711 ( 2.583 7.040 -2.815) 8.010 6.905 ( 10.877 8.492 -6.235) 15.143 7.235 ( -14.437 -4.218 -3.019) 15.341 7.659 ( 3.793 -1.690 -5.510) 6.900 7.739 ( 7.427 4.152 0.545) 8.527 8.456 ( -4.720 -4.690 5.812) 8.835 8.838 ( 1.671 -6.072 3.147) 7.040 8.961 ( -10.752 -2.554 1.887) 11.212 9.096 ( 2.284 4.026 3.138) 5.592 9.239 ( 2.895 -0.442 3.069) 4.242 9.495 ( -1.311 -1.747 -3.307) 3.963 10.084 ( 3.431 -2.927 11.039) 11.925 10.157 ( 0.315 1.466 5.826) 6.016 10.617 ( 5.035 9.417 6.748) 12.632 11.113 ( 0.999 -12.911 -7.005) 14.723 11.347 ( -5.522 4.710 -3.442) 8.032 11.527 ( -0.573 -0.068 0.304) 0.652 12.219 ( -7.970 0.031 -9.411) 12.332 12.577 ( 9.153 5.280 -9.319) 14.089 13.493 ( 0.838 -0.097 5.626) 5.689 15.053 ( -0.546 0.404 -7.333) 7.364 15.089 ( 0.558 1.127 -5.046) 5.200 15.618 ( -6.401 -3.576 3.646) 8.189 15.989 ( 2.844 -5.189 12.205) 13.564 16.356 ( 3.393 3.486 6.956) 8.488 18.299 ( -0.284 0.434 2.371) 2.427 18.414 ( -3.088 -0.780 -5.183) 6.083 18.712 ( 7.079 5.019 -6.334) 10.743 20.024 ( -2.499 0.966 -12.983) 13.256 ======================= Grid point 203 (67/85) ======================= q-point: (-0.33 0.33 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -5.542 -4.794 -4.268) 8.481 1.223 ( -0.633 2.639 2.978) 4.029 1.734 ( -17.780 0.257 3.057) 18.042 1.802 ( -25.161 -0.021 -1.391) 25.199 2.641 ( 9.865 7.377 5.112) 13.336 2.745 ( 6.034 -2.327 -3.972) 7.590 2.839 ( 2.361 2.479 -1.266) 3.650 3.046 ( 1.111 -3.776 -1.579) 4.241 3.201 ( -4.529 8.439 -8.244) 12.636 3.698 ( 1.342 -3.501 4.930) 6.193 3.799 ( 4.834 0.371 -3.174) 5.794 3.987 ( -3.507 -4.314 -4.291) 7.023 4.061 ( 0.724 3.603 -5.172) 6.345 4.191 ( 3.897 6.584 -11.010) 13.408 4.424 ( 1.113 -10.210 3.567) 10.872 4.543 ( -5.820 -1.643 2.985) 6.744 4.634 ( -1.281 -4.985 -2.900) 5.908 4.868 ( 1.085 3.425 -0.367) 3.611 4.999 ( 6.637 8.903 3.965) 11.791 5.170 ( 6.975 5.417 -3.525) 9.509 5.406 ( -7.543 4.460 1.781) 8.942 5.560 ( 4.513 -2.869 1.435) 5.537 5.689 ( -1.187 2.765 0.914) 3.145 5.788 ( 1.940 3.406 -1.088) 4.067 5.995 ( -5.109 -4.693 1.157) 7.033 6.040 ( -4.534 0.033 5.900) 7.441 6.434 ( 2.844 -1.333 -2.940) 4.302 6.577 ( -1.499 1.212 -1.316) 2.334 6.719 ( 2.426 3.801 -3.209) 5.534 6.960 ( 13.479 8.326 -4.543) 16.481 7.071 ( -5.839 -1.587 -0.722) 6.094 7.550 ( 1.659 -1.999 -7.172) 7.628 7.812 ( 7.962 2.794 -3.061) 8.976 8.540 ( -2.455 -3.676 8.870) 9.910 8.794 ( -6.795 -8.267 -0.634) 10.720 8.964 ( -1.847 1.113 4.735) 5.203 9.171 ( -1.739 -4.359 0.552) 4.726 9.237 ( -2.396 3.061 0.126) 3.889 9.493 ( 2.121 -0.686 3.055) 3.782 10.210 ( -1.880 -2.829 2.445) 4.185 10.325 ( 4.724 -1.629 10.303) 11.451 10.769 ( 5.433 -0.316 -1.043) 5.541 10.939 ( -0.028 -5.578 -3.652) 6.667 11.239 ( -7.530 6.341 -4.789) 10.947 11.520 ( -1.210 -0.602 0.072) 1.353 11.995 ( -8.359 0.475 -6.937) 10.873 12.569 ( 11.458 8.212 -5.945) 15.299 13.565 ( -1.978 -2.321 3.569) 4.695 14.942 ( -0.074 0.462 -4.369) 4.394 15.022 ( 1.101 2.250 -4.115) 4.817 15.594 ( -6.897 -3.904 2.749) 8.389 16.163 ( 0.544 -3.492 5.884) 6.864 16.464 ( 3.253 -4.416 2.389) 5.982 18.294 ( 0.752 -1.774 -1.870) 2.685 18.376 ( -1.084 4.809 1.341) 5.109 18.705 ( 9.402 6.397 -6.006) 12.860 19.810 ( -0.227 5.082 -9.934) 11.161 ======================= Grid point 204 (68/85) ======================= q-point: (-0.22 0.33 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -5.542 0.725 1.905) 5.905 1.297 ( -0.448 0.841 4.793) 4.887 1.687 ( -6.200 -4.468 10.592) 13.061 1.894 ( -9.359 14.491 17.297) 24.429 2.622 ( -2.894 1.532 -6.367) 7.159 2.771 ( 0.469 -5.654 2.148) 6.066 2.900 ( 1.716 2.031 -7.472) 7.931 3.001 ( 8.239 5.688 6.077) 11.712 3.227 ( 1.961 9.268 2.446) 9.783 3.638 ( 2.232 -5.468 -9.197) 10.930 3.753 ( 0.471 2.976 -9.106) 9.591 3.883 ( 1.132 -0.377 -2.206) 2.508 4.016 ( 11.376 9.086 -6.402) 15.904 4.125 ( 2.953 2.699 -5.668) 6.937 4.419 ( -12.070 -12.234 8.997) 19.399 4.509 ( 4.629 -5.890 -1.743) 7.692 4.644 ( -2.724 1.076 4.760) 5.589 4.888 ( 0.065 2.055 0.929) 2.256 5.097 ( 2.247 10.106 -1.906) 10.527 5.270 ( 9.848 4.797 1.346) 11.037 5.449 ( 3.588 2.460 0.209) 4.356 5.595 ( 2.678 2.851 -0.991) 4.035 5.689 ( -6.281 -1.594 4.243) 7.745 5.809 ( 0.738 3.708 -0.243) 3.788 5.985 ( -1.907 -4.548 5.666) 7.512 6.132 ( -6.885 -1.515 7.868) 10.564 6.388 ( 1.336 0.758 -3.408) 3.738 6.507 ( -5.058 2.428 -3.299) 6.509 6.678 ( -6.403 -4.027 1.942) 7.810 7.055 ( 14.117 4.606 -2.708) 15.094 7.102 ( 8.805 5.601 -1.051) 10.489 7.434 ( 3.408 1.223 -7.149) 8.014 7.797 ( 5.734 2.289 -6.869) 9.235 8.619 ( -4.490 -8.524 2.205) 9.883 8.683 ( -6.523 -2.145 1.059) 6.948 8.991 ( -6.623 -6.811 0.744) 9.529 9.119 ( 1.137 0.519 3.455) 3.674 9.301 ( -0.780 3.741 3.297) 5.047 9.567 ( 0.868 -1.174 3.452) 3.748 10.163 ( -5.231 -5.422 -1.240) 7.635 10.436 ( 1.929 -4.221 -4.239) 6.286 10.736 ( 6.559 -8.938 1.870) 11.243 10.932 ( -3.437 6.165 -0.021) 7.058 11.164 ( -2.225 7.260 -0.444) 7.606 11.505 ( -1.388 -0.745 0.052) 1.576 11.841 ( -7.357 -0.736 -1.822) 7.614 12.644 ( 12.046 9.975 -3.155) 15.955 13.563 ( -5.496 -4.717 2.105) 7.542 14.907 ( 2.728 0.086 -1.174) 2.971 14.989 ( 1.534 4.487 -2.513) 5.366 15.558 ( -6.049 -3.622 2.095) 7.355 16.146 ( -3.670 -6.404 -2.274) 7.723 16.468 ( -0.106 -5.102 -1.004) 5.201 18.300 ( 2.529 1.025 1.330) 3.035 18.421 ( 1.175 4.075 0.520) 4.272 18.716 ( 8.132 5.309 -5.762) 11.292 19.746 ( 5.293 8.085 -3.171) 10.170 ======================= Grid point 210 (69/85) ======================= q-point: ( 0.44 -0.56 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.000 -8.905 0.562) 8.923 1.258 ( -0.000 6.984 -0.748) 7.024 2.263 ( -0.000 7.881 5.887) 9.837 2.310 ( 0.000 -7.139 -2.155) 7.457 2.354 ( 0.000 -6.705 -8.657) 10.950 2.709 ( -0.000 -0.425 -6.636) 6.650 2.725 ( -0.000 8.939 -4.555) 10.032 3.174 ( -0.000 4.722 -9.726) 10.812 3.269 ( -0.000 3.744 -4.263) 5.674 3.683 ( 0.000 -8.453 0.829) 8.493 3.874 ( 0.000 -3.406 -2.264) 4.090 4.140 ( -0.000 1.772 -6.794) 7.022 4.160 ( -0.000 -2.016 -7.116) 7.396 4.190 ( 0.000 -2.369 7.099) 7.484 4.374 ( -0.000 6.629 -11.941) 13.657 4.558 ( -0.000 4.012 7.109) 8.163 4.588 ( -0.000 7.264 2.049) 7.548 4.914 ( 0.000 -10.894 -4.132) 11.651 5.055 ( 0.000 -9.348 0.112) 9.349 5.127 ( 0.000 -8.494 12.244) 14.902 5.247 ( -0.000 5.896 -7.341) 9.415 5.469 ( -0.000 7.756 0.246) 7.760 5.727 ( -0.000 10.791 2.062) 10.986 5.819 ( -0.000 0.086 0.093) 0.126 6.067 ( 0.000 -0.561 0.371) 0.673 6.149 ( -0.000 -1.816 -7.544) 7.760 6.358 ( -0.000 1.645 2.482) 2.977 6.500 ( 0.000 -4.961 -3.851) 6.280 6.714 ( -0.000 10.957 -6.364) 12.671 6.799 ( -0.000 4.610 -3.065) 5.536 7.483 ( -0.000 0.845 -2.830) 2.953 7.500 ( 0.000 -5.235 -1.260) 5.385 7.687 ( -0.000 1.484 -2.767) 3.140 8.507 ( 0.000 -5.146 5.219) 7.329 8.813 ( 0.000 -7.280 1.774) 7.493 9.073 ( -0.000 5.622 2.876) 6.315 9.132 ( 0.000 -0.246 2.249) 2.262 9.148 ( 0.000 -3.575 5.825) 6.834 9.509 ( 0.000 -2.155 -4.159) 4.684 10.048 ( 0.000 -4.255 11.244) 12.022 10.155 ( 0.000 1.327 7.089) 7.212 10.570 ( -0.000 11.401 6.935) 13.345 11.102 ( 0.000 -13.922 -6.749) 15.472 11.400 ( -0.000 3.716 -2.937) 4.737 11.532 ( -0.000 0.454 0.543) 0.708 12.334 ( -0.000 2.689 -8.032) 8.470 12.450 ( -0.000 4.320 -12.174) 12.918 13.485 ( 0.000 -0.247 6.701) 6.705 15.059 ( -0.000 0.560 -7.081) 7.103 15.083 ( -0.000 1.359 -5.402) 5.570 15.691 ( 0.000 -2.519 3.662) 4.444 15.948 ( 0.000 -9.574 12.653) 15.867 16.323 ( -0.000 5.651 7.010) 9.004 18.303 ( -0.000 0.844 1.832) 2.017 18.452 ( -0.000 -1.287 -5.582) 5.729 18.637 ( -0.000 5.486 -6.832) 8.762 20.048 ( -0.000 1.971 -14.159) 14.296 ======================= Grid point 212 (70/85) ======================= q-point: (-0.44 0.44 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 1.404 -9.192 0.867) 9.339 1.280 ( -3.485 7.402 1.189) 8.268 2.036 ( -13.465 2.421 -4.554) 14.419 2.241 ( -17.046 2.262 -3.625) 17.573 2.521 ( 0.960 6.985 4.813) 8.537 2.579 ( 7.761 2.290 -4.284) 9.156 2.740 ( 8.135 5.078 -2.907) 10.021 2.995 ( 5.269 5.427 -10.046) 12.576 3.206 ( 2.147 6.412 -7.521) 10.114 3.678 ( -0.784 -2.767 0.389) 2.902 3.783 ( -0.107 0.073 -3.279) 3.281 3.977 ( -4.235 -3.464 -6.861) 8.775 4.070 ( 2.409 4.554 -11.396) 12.506 4.151 ( 4.090 -0.624 -5.758) 7.090 4.290 ( 5.411 -9.309 0.273) 10.771 4.662 ( -6.358 0.480 6.321) 8.978 4.736 ( -0.185 -6.572 1.094) 6.665 4.880 ( 3.964 6.197 5.509) 9.191 4.953 ( -7.100 1.158 1.656) 7.382 5.135 ( -6.504 7.755 -2.448) 10.413 5.378 ( 13.115 -4.778 3.017) 14.281 5.516 ( -1.048 11.277 -0.569) 11.340 5.756 ( -0.671 4.325 -1.472) 4.618 5.801 ( -8.060 -0.187 1.980) 8.302 6.034 ( 2.389 -3.395 -1.383) 4.376 6.098 ( -0.980 -1.337 2.850) 3.297 6.377 ( -1.205 0.888 -1.084) 1.848 6.509 ( 9.083 1.216 1.126) 9.233 6.665 ( -0.433 11.358 -5.623) 12.681 6.780 ( 5.638 7.645 -4.612) 10.559 7.298 ( -14.231 -5.464 -2.316) 15.419 7.499 ( 5.485 -3.737 -4.637) 8.097 7.669 ( 6.111 -0.251 -3.061) 6.840 8.581 ( -1.695 -4.544 6.723) 8.290 8.804 ( 2.070 -8.094 0.787) 8.392 9.075 ( -6.352 3.299 0.444) 7.171 9.202 ( -2.259 -0.238 6.039) 6.452 9.265 ( 0.830 -3.582 3.928) 5.380 9.445 ( 2.067 -1.554 -0.223) 2.595 10.225 ( 0.235 -4.159 7.973) 8.995 10.266 ( 1.309 -3.140 6.357) 7.211 10.701 ( 1.968 2.871 -0.728) 3.557 10.934 ( 0.269 -7.872 -2.049) 8.139 11.342 ( -3.176 5.049 -4.529) 7.489 11.536 ( -0.530 -0.373 0.153) 0.666 12.160 ( -10.089 5.221 -8.010) 13.899 12.358 ( 11.631 8.166 -7.621) 16.126 13.584 ( -0.392 -2.001 5.010) 5.409 14.950 ( -0.537 0.807 -4.877) 4.972 15.006 ( 0.642 2.410 -4.492) 5.138 15.708 ( -4.470 -3.840 2.443) 6.379 16.133 ( 2.025 -7.768 10.705) 13.380 16.411 ( 1.773 -4.096 1.580) 4.734 18.288 ( 0.071 -1.669 -2.510) 3.016 18.408 ( -1.983 6.689 -0.372) 6.987 18.566 ( 5.239 6.651 -6.854) 10.893 19.817 ( -0.353 7.356 -12.799) 14.766 ======================= Grid point 213 (71/85) ======================= q-point: (-0.33 0.44 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -4.016 -3.702 2.692) 6.090 1.324 ( -3.314 6.683 2.943) 8.019 1.905 ( -15.140 4.865 -2.200) 16.054 2.074 ( -10.975 12.067 6.192) 17.447 2.567 ( 5.640 11.455 -4.716) 13.611 2.658 ( 10.269 -3.166 -0.893) 10.783 2.818 ( 8.746 3.856 -5.543) 11.049 2.953 ( 0.868 3.303 2.606) 4.296 3.179 ( 1.983 12.740 -2.725) 13.178 3.604 ( -0.531 -2.815 -5.349) 6.068 3.769 ( -2.084 -1.102 -3.838) 4.504 3.812 ( 6.279 6.043 -9.966) 13.239 3.871 ( 2.126 6.151 -8.586) 10.774 4.133 ( -0.138 -5.564 -1.488) 5.762 4.308 ( 10.687 -12.368 1.731) 16.437 4.611 ( -4.796 -9.438 -0.746) 10.613 4.771 ( -6.643 1.768 7.090) 9.876 4.930 ( -6.023 5.847 3.512) 9.100 5.060 ( 1.228 10.120 -0.045) 10.194 5.146 ( 2.426 7.809 2.105) 8.443 5.401 ( 1.812 -2.701 -2.799) 4.291 5.556 ( 3.177 9.425 -4.163) 10.782 5.745 ( 1.591 5.256 -1.516) 5.697 5.828 ( -5.265 -1.004 7.612) 9.309 6.021 ( -0.595 -3.355 1.563) 3.749 6.185 ( 0.252 -3.360 6.483) 7.306 6.347 ( 0.689 1.615 -2.000) 2.662 6.597 ( -4.717 8.272 -2.516) 9.849 6.646 ( 10.325 3.289 -0.572) 10.851 6.839 ( 9.518 9.685 -2.089) 13.739 7.128 ( -11.600 -5.023 0.303) 12.644 7.397 ( 0.658 -4.591 -6.558) 8.032 7.670 ( 8.761 -0.826 -4.315) 9.801 8.660 ( -1.093 -4.497 4.942) 6.771 8.769 ( -1.545 -8.782 -0.346) 8.924 9.055 ( -2.767 0.979 0.448) 2.969 9.191 ( -6.495 -5.235 1.613) 8.497 9.333 ( -2.304 1.577 5.419) 6.096 9.526 ( 3.577 -1.337 4.032) 5.553 10.241 ( -3.560 -6.179 0.457) 7.145 10.378 ( 4.168 -4.458 1.084) 6.198 10.635 ( 3.724 -10.671 0.103) 11.302 10.972 ( -0.940 6.224 2.402) 6.737 11.240 ( -4.701 6.631 -5.356) 9.734 11.526 ( -0.906 -0.881 -0.056) 1.265 11.974 ( -7.538 2.658 -5.181) 9.525 12.424 ( 11.808 12.551 -3.590) 17.602 13.631 ( -2.203 -3.974 3.050) 5.473 14.888 ( -0.206 0.823 -2.152) 2.313 14.962 ( 1.466 3.682 -3.014) 4.979 15.670 ( -5.733 -4.693 1.305) 7.523 16.214 ( -3.853 -8.195 1.966) 9.266 16.421 ( 4.707 -8.593 1.714) 9.946 18.263 ( 1.326 1.156 0.021) 1.759 18.413 ( -0.598 7.002 -2.114) 7.338 18.566 ( 7.768 8.080 -4.084) 11.929 19.685 ( 1.779 10.757 -7.442) 13.200 ======================= Grid point 214 (72/85) ======================= q-point: (-0.22 0.44 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -4.309 -3.048 2.241) 5.735 1.392 ( 0.158 3.115 3.251) 4.506 1.861 ( -2.450 -0.451 4.639) 5.265 2.270 ( -1.139 11.305 10.173) 15.251 2.533 ( 2.950 5.483 -8.026) 10.158 2.743 ( 5.084 8.954 -3.091) 10.750 2.824 ( 7.063 2.854 4.611) 8.905 3.058 ( 2.487 2.262 2.161) 3.997 3.228 ( 3.616 14.334 -2.407) 14.978 3.477 ( -1.819 -8.317 -3.199) 9.095 3.658 ( 2.883 2.351 -3.160) 4.881 3.810 ( 5.746 12.130 -4.039) 14.016 3.854 ( 7.719 6.237 -3.763) 10.613 4.075 ( -4.315 -0.265 -0.246) 4.330 4.352 ( 6.674 -9.343 -1.621) 11.596 4.512 ( -4.736 -8.096 0.009) 9.380 4.850 ( -5.480 -2.409 6.490) 8.830 4.984 ( -5.357 2.034 4.535) 7.308 5.096 ( 3.389 9.527 -2.193) 10.347 5.236 ( 5.831 4.370 -0.130) 7.288 5.370 ( 3.996 1.367 -2.230) 4.776 5.563 ( 4.299 6.437 -0.888) 7.791 5.780 ( 1.399 5.160 -0.126) 5.348 5.888 ( -5.474 -1.981 3.956) 7.038 6.055 ( 0.627 -2.214 2.819) 3.639 6.225 ( 0.299 -3.272 -0.592) 3.338 6.357 ( -0.731 0.038 1.612) 1.771 6.562 ( -5.259 8.431 0.439) 9.947 6.715 ( 2.828 -1.088 -0.123) 3.032 6.932 ( 6.635 6.244 -1.136) 9.182 7.082 ( -0.442 -4.119 2.541) 4.860 7.281 ( 4.964 2.684 -6.061) 8.282 7.655 ( 3.503 2.279 -3.991) 5.779 8.630 ( -6.300 -10.783 -0.083) 12.489 8.707 ( -2.865 -3.428 -0.471) 4.492 9.021 ( -4.354 -6.115 0.680) 7.538 9.195 ( 0.051 1.485 2.790) 3.161 9.393 ( -2.622 1.084 2.617) 3.860 9.590 ( 1.597 -1.407 1.071) 2.383 10.143 ( -4.973 -8.759 -1.607) 10.200 10.313 ( -1.911 -6.264 -3.222) 7.299 10.707 ( 3.039 -0.824 1.300) 3.407 10.988 ( -1.298 0.682 1.074) 1.817 11.204 ( 1.346 7.399 -0.179) 7.522 11.512 ( -0.951 -0.929 0.016) 1.329 11.881 ( -3.759 -0.053 -0.046) 3.759 12.554 ( 11.166 14.006 -1.471) 17.973 13.610 ( -4.463 -5.921 0.946) 7.474 14.872 ( 1.182 -0.143 -0.468) 1.279 14.971 ( 2.777 6.101 -0.731) 6.743 15.615 ( -4.702 -4.589 0.846) 6.625 16.100 ( -6.212 -12.084 -1.504) 13.671 16.431 ( -0.789 -3.796 -0.496) 3.909 18.327 ( 3.062 3.199 3.066) 5.386 18.403 ( 2.403 5.606 -3.137) 6.859 18.616 ( 5.138 5.843 -1.660) 7.956 19.703 ( 6.678 11.308 -1.169) 13.184 ======================= Grid point 221 (73/85) ======================= q-point: (-0.44 0.56 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 -5.716 5.509) 7.939 1.373 ( -0.000 8.350 1.887) 8.560 2.055 ( -0.000 12.607 -2.935) 12.944 2.302 ( -0.000 5.372 -14.996) 15.929 2.420 ( -0.000 10.685 3.008) 11.101 2.585 ( -0.000 4.242 -6.217) 7.526 2.650 ( -0.000 2.668 -0.057) 2.668 2.935 ( -0.000 8.338 3.965) 9.232 3.170 ( -0.000 10.263 -1.894) 10.436 3.650 ( -0.000 3.022 -9.570) 10.036 3.689 ( -0.000 7.076 -1.990) 7.351 3.816 ( -0.000 6.779 -13.577) 15.175 3.954 ( 0.000 -9.603 -5.533) 11.083 4.003 ( 0.000 -11.385 0.251) 11.388 4.245 ( 0.000 -9.953 5.771) 11.505 4.645 ( 0.000 -9.672 -1.450) 9.780 4.833 ( -0.000 6.586 4.172) 7.796 4.975 ( -0.000 14.251 -4.611) 14.979 5.028 ( -0.000 5.191 5.659) 7.679 5.270 ( -0.000 1.780 2.404) 2.992 5.305 ( 0.000 -3.601 2.287) 4.266 5.513 ( -0.000 12.186 -6.340) 13.737 5.725 ( -0.000 5.945 -3.568) 6.933 5.917 ( 0.000 -2.135 4.005) 4.538 5.984 ( 0.000 -1.010 3.536) 3.677 6.167 ( 0.000 -4.555 3.956) 6.034 6.442 ( -0.000 2.628 -0.652) 2.707 6.444 ( -0.000 3.838 0.865) 3.935 6.676 ( -0.000 10.780 -1.292) 10.857 6.714 ( -0.000 9.317 -2.972) 9.780 7.286 ( 0.000 -4.992 -3.719) 6.225 7.442 ( 0.000 -3.555 2.864) 4.565 7.510 ( 0.000 -6.317 -8.132) 10.297 8.670 ( 0.000 -3.568 4.631) 5.846 8.772 ( 0.000 -9.180 1.306) 9.272 9.087 ( -0.000 1.599 -2.614) 3.064 9.274 ( 0.000 -3.403 1.950) 3.922 9.357 ( 0.000 -4.741 6.156) 7.770 9.475 ( 0.000 1.120 5.396) 5.512 10.298 ( 0.000 -5.779 2.267) 6.208 10.309 ( 0.000 -5.346 1.477) 5.546 10.603 ( 0.000 -10.188 -1.166) 10.255 10.979 ( -0.000 5.800 3.638) 6.847 11.288 ( -0.000 5.490 -6.255) 8.323 11.535 ( 0.000 -1.002 -0.137) 1.012 12.077 ( -0.000 2.932 -9.535) 9.976 12.279 ( -0.000 14.901 -0.974) 14.933 13.650 ( 0.000 -3.683 3.432) 5.034 14.895 ( -0.000 1.493 -2.230) 2.684 14.945 ( -0.000 3.034 -3.412) 4.566 15.730 ( 0.000 -5.255 0.392) 5.270 16.271 ( 0.000 -7.638 9.436) 12.140 16.348 ( 0.000 -11.012 -2.207) 11.231 18.252 ( -0.000 1.230 -0.567) 1.354 18.446 ( -0.000 6.767 -6.821) 9.608 18.463 ( -0.000 10.769 -0.326) 10.774 19.670 ( -0.000 11.692 -8.864) 14.672 ======================= Grid point 223 (74/85) ======================= q-point: (-0.33 0.56 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -2.789 -5.342 0.634) 6.060 1.410 ( -1.424 6.091 -0.976) 6.331 1.967 ( -6.828 5.893 -5.992) 10.828 2.264 ( 0.827 17.604 3.322) 17.934 2.408 ( 7.186 9.219 -11.016) 16.062 2.662 ( 3.722 2.902 2.792) 5.484 2.690 ( 5.208 7.422 4.552) 10.145 3.057 ( -0.753 5.516 2.432) 6.075 3.172 ( 1.986 11.193 -6.364) 13.028 3.533 ( 0.028 -0.349 -0.796) 0.869 3.641 ( -4.917 0.005 -4.655) 6.771 3.718 ( 3.123 10.112 -3.341) 11.098 3.788 ( 0.165 1.129 -3.626) 3.801 4.036 ( 8.794 -9.552 2.147) 13.160 4.342 ( -4.233 -6.329 8.811) 11.645 4.575 ( -1.844 -4.327 -1.421) 4.914 4.901 ( -1.093 4.541 0.748) 4.731 4.990 ( 1.778 12.334 -1.519) 12.554 5.078 ( 1.380 -4.751 -1.919) 5.306 5.240 ( -4.682 4.704 -1.340) 6.771 5.327 ( 1.075 0.636 -0.634) 1.400 5.504 ( 2.316 9.154 -1.865) 9.625 5.725 ( 2.836 6.216 -1.119) 6.923 5.948 ( -1.160 -4.172 1.380) 4.545 6.065 ( -1.407 1.641 3.253) 3.906 6.206 ( 1.965 -0.619 1.453) 2.521 6.384 ( -4.358 -0.196 0.280) 4.372 6.523 ( 8.336 2.131 -3.114) 9.150 6.692 ( -3.928 7.599 1.761) 8.734 6.811 ( 6.986 12.235 0.878) 14.117 7.208 ( -1.720 -2.718 -1.068) 3.389 7.265 ( -8.760 -7.850 -4.838) 12.718 7.554 ( 7.096 -0.830 2.640) 7.616 8.701 ( -1.589 -5.591 1.620) 6.034 8.738 ( -0.920 -9.092 0.788) 9.172 9.055 ( -0.095 -1.617 -0.376) 1.663 9.246 ( -3.912 -2.079 -0.627) 4.474 9.411 ( 1.016 -3.916 1.535) 4.327 9.577 ( -0.341 0.562 3.713) 3.771 10.225 ( -3.845 -8.282 -1.231) 9.214 10.316 ( 1.543 -6.088 1.166) 6.388 10.626 ( 3.258 -5.628 5.418) 8.464 11.049 ( -2.883 5.322 0.517) 6.075 11.187 ( 0.505 5.960 -6.548) 8.869 11.524 ( -0.332 -1.313 -0.160) 1.364 11.935 ( -1.970 0.111 -4.906) 5.288 12.392 ( 5.521 16.935 0.476) 17.819 13.662 ( -1.329 -5.487 1.114) 5.754 14.877 ( -1.261 1.608 -0.458) 2.094 14.924 ( 2.246 4.014 -1.620) 4.876 15.682 ( -2.136 -6.471 -0.710) 6.852 16.216 ( -5.551 -12.328 -0.706) 13.538 16.400 ( 3.233 -6.230 4.969) 8.600 18.289 ( 1.063 4.130 2.414) 4.900 18.373 ( 0.839 6.090 -4.952) 7.893 18.532 ( 3.056 10.409 -0.199) 10.850 19.626 ( 1.945 12.895 -3.964) 13.630 ======================= Grid point 232 (75/85) ======================= q-point: (-0.33 -0.33 0.22) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 -5.164 -5.710) 7.699 1.376 ( -0.000 3.476 -5.003) 6.092 1.892 ( -0.000 3.037 -7.989) 8.547 2.130 ( -0.000 3.135 -17.458) 17.737 2.467 ( -0.000 12.366 6.605) 14.020 2.704 ( -0.000 3.226 7.581) 8.239 2.849 ( -0.000 5.244 -0.296) 5.252 3.076 ( -0.000 6.973 -4.870) 8.505 3.091 ( -0.000 8.305 3.148) 8.882 3.620 ( -0.000 3.470 -1.099) 3.640 3.636 ( 0.000 -6.614 -0.310) 6.621 3.688 ( -0.000 5.971 10.499) 12.078 3.844 ( -0.000 13.581 4.086) 14.183 4.039 ( 0.000 -3.255 4.963) 5.935 4.510 ( 0.000 -3.305 7.136) 7.864 4.548 ( 0.000 -1.993 -0.692) 2.109 4.860 ( 0.000 -13.513 -13.075) 18.803 4.899 ( -0.000 4.938 -2.347) 5.468 5.023 ( -0.000 6.846 -1.435) 6.995 5.229 ( -0.000 9.918 -1.660) 10.056 5.390 ( -0.000 4.947 3.333) 5.965 5.536 ( -0.000 6.760 0.839) 6.812 5.731 ( -0.000 3.340 0.224) 3.347 5.873 ( 0.000 -7.067 -5.577) 9.003 6.098 ( -0.000 1.210 -2.927) 3.167 6.251 ( -0.000 1.575 1.650) 2.281 6.371 ( 0.000 -4.788 -5.414) 7.227 6.427 ( 0.000 -0.607 2.365) 2.442 6.742 ( 0.000 -1.358 -1.166) 1.790 6.907 ( -0.000 18.224 3.720) 18.600 7.104 ( -0.000 1.402 -4.266) 4.490 7.317 ( 0.000 -1.686 5.235) 5.500 7.642 ( 0.000 2.267 7.773) 8.097 8.702 ( 0.000 -4.233 0.202) 4.238 8.706 ( 0.000 -11.995 1.348) 12.070 9.042 ( 0.000 -3.017 -0.058) 3.017 9.200 ( 0.000 -1.783 -4.540) 4.877 9.358 ( 0.000 -2.829 -3.458) 4.468 9.618 ( -0.000 0.279 -0.653) 0.710 10.196 ( 0.000 -8.512 0.851) 8.555 10.359 ( 0.000 -4.045 6.236) 7.433 10.695 ( 0.000 -2.774 6.354) 6.933 11.039 ( -0.000 4.123 -10.187) 10.990 11.110 ( -0.000 4.219 0.375) 4.235 11.515 ( 0.000 -1.560 -0.125) 1.565 11.862 ( 0.000 -3.519 -2.274) 4.190 12.492 ( -0.000 17.494 2.535) 17.677 13.636 ( 0.000 -6.631 -1.028) 6.710 14.900 ( -0.000 3.557 -0.941) 3.679 14.916 ( -0.000 2.632 1.772) 3.173 15.630 ( 0.000 -7.270 -1.602) 7.445 16.178 ( 0.000 -10.207 0.805) 10.238 16.452 ( 0.000 -4.990 4.364) 6.629 18.320 ( -0.000 4.679 -3.192) 5.664 18.363 ( -0.000 5.487 2.716) 6.123 18.589 ( -0.000 9.624 2.251) 9.884 19.644 ( -0.000 12.331 -0.280) 12.334 ======================= Grid point 289 (76/85) ======================= q-point: ( 0.33 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 0.000 0.000 -0.734) 0.734 1.130 ( 0.000 -0.000 -0.734) 0.734 1.945 ( 0.000 -0.000 9.193) 9.193 2.649 ( -0.000 0.000 -6.086) 6.086 2.670 ( -0.000 0.000 -8.122) 8.122 2.670 ( -0.000 -0.000 -8.122) 8.122 2.961 ( -0.000 0.000 -12.710) 12.710 3.203 ( 0.000 0.000 -0.867) 0.867 3.203 ( -0.000 -0.000 -0.867) 0.867 3.775 ( 0.000 -0.000 11.043) 11.043 3.775 ( 0.000 -0.000 11.043) 11.043 3.981 ( 0.000 -0.000 0.117) 0.117 4.289 ( -0.000 0.000 -3.601) 3.601 4.355 ( 0.000 0.000 -0.617) 0.617 4.355 ( -0.000 -0.000 -0.617) 0.617 4.654 ( 0.000 0.000 -19.417) 19.417 4.654 ( -0.000 0.000 -19.417) 19.417 5.040 ( 0.000 -0.000 15.911) 15.911 5.106 ( 0.000 -0.000 3.236) 3.236 5.106 ( 0.000 -0.000 3.236) 3.236 5.393 ( 0.000 0.000 0.527) 0.527 5.393 ( 0.000 -0.000 0.527) 0.527 5.446 ( -0.000 0.000 -15.158) 15.158 5.826 ( -0.000 0.000 -1.675) 1.675 6.105 ( 0.000 -0.000 3.729) 3.729 6.302 ( -0.000 0.000 -2.104) 2.104 6.302 ( -0.000 0.000 -2.104) 2.104 6.665 ( 0.000 0.000 -5.296) 5.296 6.665 ( -0.000 0.000 -5.296) 5.296 6.835 ( -0.000 0.000 -6.691) 6.691 7.483 ( 0.000 0.000 3.589) 3.589 7.483 ( 0.000 -0.000 3.589) 3.589 7.718 ( 0.000 -0.000 0.044) 0.044 8.521 ( -0.000 0.000 -0.799) 0.799 8.855 ( 0.000 0.000 8.846) 8.846 8.855 ( 0.000 -0.000 8.846) 8.846 9.148 ( 0.000 0.000 -2.324) 2.324 9.148 ( -0.000 -0.000 -2.324) 2.324 9.600 ( -0.000 0.000 -3.030) 3.030 9.946 ( 0.000 -0.000 7.105) 7.105 9.946 ( 0.000 -0.000 7.105) 7.105 10.293 ( 0.000 -0.000 8.599) 8.599 11.374 ( -0.000 0.000 -2.621) 2.621 11.374 ( 0.000 -0.000 -2.621) 2.621 11.505 ( 0.000 -0.000 0.966) 0.966 12.578 ( 0.000 0.000 -12.308) 12.308 12.578 ( 0.000 0.000 -12.308) 12.308 13.321 ( 0.000 -0.000 10.552) 10.552 15.184 ( -0.000 0.000 -6.751) 6.751 15.184 ( -0.000 0.000 -6.751) 6.751 15.643 ( 0.000 -0.000 4.726) 4.726 15.936 ( 0.000 0.000 11.650) 11.650 15.936 ( 0.000 -0.000 11.650) 11.650 18.252 ( 0.000 -0.000 1.906) 1.906 18.652 ( -0.000 0.000 -6.283) 6.283 18.652 ( -0.000 -0.000 -6.283) 6.283 20.292 ( -0.000 0.000 -11.203) 11.203 ======================= Grid point 292 (77/85) ======================= q-point: (-0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -0.540 -0.312 1.788) 1.894 1.152 ( -0.034 -0.020 -0.700) 0.701 2.173 ( 5.409 3.123 11.064) 12.706 2.371 ( -17.433 -10.065 -11.884) 23.376 2.435 ( -12.724 -7.346 -5.660) 15.744 2.692 ( 11.137 6.430 -4.273) 13.551 2.696 ( 6.890 3.978 -13.718) 15.858 3.078 ( -3.857 -2.227 -6.682) 8.030 3.247 ( 9.666 5.581 -6.936) 13.141 3.835 ( -9.080 -5.242 0.419) 10.493 3.847 ( -3.830 -2.211 -0.172) 4.426 4.133 ( 7.200 4.157 0.253) 8.318 4.142 ( -3.814 -2.202 -3.642) 5.715 4.232 ( 1.254 0.724 -9.086) 9.200 4.315 ( 5.751 3.321 -6.005) 8.953 4.502 ( 0.887 0.512 0.288) 1.064 4.539 ( 4.683 2.704 7.313) 9.095 5.051 ( -18.352 -10.596 7.150) 22.365 5.052 ( -7.338 -4.237 -2.855) 8.941 5.175 ( 2.319 1.339 -15.068) 15.304 5.320 ( 5.630 3.250 3.922) 7.592 5.481 ( 5.675 3.276 1.841) 6.807 5.500 ( 9.571 5.526 5.534) 12.360 5.820 ( -3.077 -1.777 1.787) 3.977 6.057 ( -9.548 -5.513 -1.011) 11.071 6.221 ( -2.455 -1.417 -4.351) 5.193 6.307 ( 9.550 5.514 -1.037) 11.076 6.581 ( 2.514 1.452 -5.293) 6.037 6.591 ( 2.405 1.389 -5.875) 6.499 6.750 ( 4.030 2.326 -5.173) 6.958 7.440 ( -10.368 -5.986 0.349) 11.977 7.603 ( 6.536 3.773 2.461) 7.938 7.655 ( 1.305 0.754 -6.161) 6.343 8.552 ( -3.382 -1.953 5.373) 6.642 8.895 ( -2.574 -1.486 1.985) 3.574 8.995 ( 4.442 2.564 0.041) 5.129 9.114 ( -6.660 -3.845 4.902) 9.120 9.205 ( 2.910 1.680 5.197) 6.189 9.530 ( -1.292 -0.746 -3.703) 3.992 10.102 ( -0.626 -0.361 11.590) 11.612 10.129 ( 0.936 0.541 9.103) 9.167 10.467 ( 4.900 2.829 7.115) 9.091 11.257 ( -4.319 -2.494 -5.485) 7.413 11.333 ( 0.078 0.045 -3.928) 3.929 11.526 ( 0.300 0.173 0.840) 0.909 12.299 ( -4.981 -2.876 -11.348) 12.722 12.426 ( 7.212 4.164 -11.869) 14.499 13.486 ( 0.315 0.182 7.407) 7.416 15.057 ( -0.437 -0.253 -6.820) 6.838 15.071 ( 0.770 0.445 -5.971) 6.037 15.709 ( -2.978 -1.720 4.125) 5.370 16.066 ( -5.236 -3.023 11.998) 13.435 16.238 ( 7.005 4.044 10.217) 13.031 18.292 ( 0.288 0.166 1.911) 1.939 18.473 ( -3.918 -2.262 -7.245) 8.541 18.585 ( 5.809 3.354 -7.492) 10.056 20.032 ( -0.339 -0.196 -16.134) 16.139 ======================= Grid point 293 (78/85) ======================= q-point: (-0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -6.839 -3.949 -2.472) 8.275 1.169 ( 2.428 1.402 3.216) 4.266 1.939 ( -13.953 -8.056 -9.105) 18.506 2.121 ( -20.181 -11.651 -5.441) 23.929 2.443 ( 8.239 4.757 5.517) 10.997 2.634 ( 10.079 5.819 -4.499) 12.478 2.757 ( 7.692 4.441 -1.744) 9.051 2.972 ( 6.617 3.821 -4.543) 8.890 3.136 ( 5.323 3.073 -14.725) 15.957 3.742 ( 2.041 1.179 -6.907) 7.298 3.749 ( -0.576 -0.333 -1.681) 1.808 3.992 ( -4.720 -2.725 -7.339) 9.142 4.001 ( 4.615 2.664 -14.470) 15.420 4.209 ( -5.147 -2.972 6.018) 8.459 4.472 ( 5.804 3.351 5.873) 8.911 4.542 ( -0.208 -0.120 2.871) 2.881 4.788 ( 6.160 3.556 5.905) 9.244 4.896 ( -1.132 -0.653 -4.072) 4.276 4.905 ( -19.395 -11.198 2.698) 22.557 5.024 ( 5.777 3.335 -6.093) 9.035 5.392 ( 2.844 1.642 -0.685) 3.355 5.538 ( 3.383 1.953 -1.735) 4.274 5.664 ( 6.593 3.806 0.104) 7.614 5.772 ( -8.892 -5.134 4.547) 11.229 6.067 ( -1.696 -0.979 8.459) 8.683 6.115 ( -4.426 -2.555 -2.188) 5.559 6.388 ( 6.464 3.732 -4.017) 8.477 6.529 ( 3.717 2.146 -5.114) 6.676 6.556 ( 8.218 4.745 -1.915) 9.681 6.738 ( 8.809 5.086 -4.726) 11.216 7.276 ( -13.688 -7.903 -1.033) 15.839 7.559 ( 0.400 0.231 -5.915) 5.933 7.701 ( 6.080 3.511 -0.583) 7.045 8.615 ( -3.900 -2.252 6.756) 8.120 8.930 ( 1.440 0.831 2.603) 3.089 8.960 ( -3.828 -2.210 -2.436) 5.047 9.186 ( -3.025 -1.747 7.924) 8.660 9.303 ( -3.275 -1.891 2.389) 4.473 9.477 ( 1.039 0.600 0.803) 1.444 10.259 ( -2.072 -1.196 5.561) 6.054 10.307 ( 1.085 0.627 9.790) 9.870 10.646 ( 6.724 3.882 4.259) 8.855 11.078 ( -5.615 -3.242 -7.014) 9.551 11.238 ( -2.066 -1.193 -5.055) 5.590 11.536 ( -0.614 -0.355 0.424) 0.826 12.067 ( -4.430 -2.558 -7.873) 9.389 12.348 ( 11.289 6.518 -8.824) 15.741 13.597 ( -0.832 -0.480 5.242) 5.329 14.943 ( -0.488 -0.282 -4.763) 4.797 14.989 ( 1.371 0.791 -4.601) 4.866 15.717 ( -6.071 -3.505 3.011) 7.629 16.214 ( -2.996 -1.730 8.607) 9.276 16.447 ( 3.446 1.989 5.682) 6.936 18.319 ( 1.816 1.049 -0.113) 2.100 18.324 ( -1.640 -0.947 -5.048) 5.391 18.535 ( 8.086 4.669 -7.118) 11.741 19.756 ( 1.737 1.003 -13.975) 14.119 ======================= Grid point 294 (79/85) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -8.983 -5.186 0.226) 10.375 1.266 ( 2.634 1.521 3.801) 4.868 1.783 ( -3.383 -1.953 2.817) 4.816 1.915 ( -10.270 -5.930 7.104) 13.824 2.490 ( 10.537 6.083 -9.283) 15.303 2.772 ( 8.387 4.842 -0.398) 9.693 2.809 ( 3.206 1.851 0.082) 3.702 2.955 ( 1.639 0.947 -4.338) 4.733 3.035 ( 11.356 6.557 -2.757) 13.400 3.652 ( 4.230 2.442 -7.762) 9.171 3.729 ( 3.934 2.271 -5.503) 7.135 3.813 ( 5.450 3.146 -11.729) 13.311 3.837 ( -3.759 -2.170 -2.386) 4.953 4.181 ( -7.324 -4.228 -1.497) 8.588 4.560 ( 1.652 0.954 -2.333) 3.014 4.573 ( 0.251 0.145 0.905) 0.950 4.790 ( -18.327 -10.581 12.673) 24.667 4.809 ( 6.210 3.585 -1.057) 7.248 4.948 ( 4.874 2.814 -0.328) 5.637 5.105 ( 8.406 4.853 1.872) 9.886 5.394 ( 2.295 1.325 -1.731) 3.165 5.526 ( 2.942 1.699 -2.832) 4.423 5.706 ( 3.680 2.125 -1.030) 4.372 5.812 ( -4.192 -2.420 6.860) 8.395 6.058 ( -3.343 -1.930 1.749) 4.238 6.207 ( -3.185 -1.839 8.562) 9.318 6.351 ( 3.851 2.223 -4.254) 6.154 6.482 ( 2.172 1.254 -4.335) 5.008 6.676 ( 7.946 4.588 1.457) 9.291 6.795 ( 13.504 7.797 -3.915) 16.077 7.118 ( -10.375 -5.990 0.755) 12.004 7.443 ( -1.539 -0.889 -6.118) 6.371 7.718 ( 4.112 2.374 -4.468) 6.520 8.694 ( -1.959 -1.131 4.828) 5.332 8.847 ( -8.316 -4.801 -1.680) 9.749 9.004 ( 3.102 1.791 2.215) 4.211 9.228 ( -8.695 -5.020 0.520) 10.053 9.291 ( -2.248 -1.298 6.732) 7.215 9.562 ( 1.526 0.881 4.048) 4.415 10.275 ( -4.936 -2.850 1.082) 5.802 10.438 ( 1.644 0.949 1.033) 2.161 10.753 ( 4.462 2.576 -0.905) 5.231 10.930 ( -4.287 -2.475 0.216) 4.954 11.128 ( -1.387 -0.801 -3.550) 3.894 11.529 ( -1.229 -0.710 0.135) 1.426 11.916 ( -4.077 -2.354 -3.113) 5.644 12.379 ( 14.315 8.265 -5.109) 17.301 13.651 ( -3.080 -1.778 3.226) 4.802 14.884 ( 0.714 0.412 -1.746) 1.930 14.937 ( 1.717 0.991 -3.223) 3.784 15.680 ( -7.105 -4.102 2.050) 8.456 16.263 ( -5.673 -3.275 2.182) 6.904 16.519 ( -0.630 -0.364 0.434) 0.847 18.266 ( 1.440 0.832 -1.074) 1.980 18.343 ( 4.062 2.345 -1.179) 4.837 18.534 ( 10.557 6.095 -5.223) 13.262 19.607 ( 5.441 3.141 -6.966) 9.381 ======================= Grid point 301 (80/85) ======================= q-point: ( 0.44 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 -8.270 2.043) 8.519 1.196 ( -0.000 4.990 1.223) 5.138 2.125 ( -0.000 -3.875 -18.207) 18.615 2.348 ( 0.000 -6.307 -2.896) 6.940 2.411 ( -0.000 4.324 8.991) 9.977 2.507 ( -0.000 7.237 -8.519) 11.177 2.600 ( -0.000 3.181 -0.852) 3.293 2.899 ( -0.000 -0.489 -12.617) 12.626 3.056 ( -0.000 11.462 -11.739) 16.406 3.719 ( -0.000 -1.896 -7.570) 7.804 3.750 ( -0.000 1.915 -10.331) 10.507 3.955 ( -0.000 4.250 -13.789) 14.429 4.144 ( 0.000 -9.613 5.037) 10.852 4.206 ( 0.000 -5.989 0.399) 6.002 4.359 ( -0.000 2.902 7.323) 7.878 4.582 ( 0.000 1.138 4.605) 4.744 4.712 ( -0.000 7.961 9.863) 12.675 4.898 ( -0.000 4.426 -13.161) 13.885 4.976 ( 0.000 -13.816 -3.241) 14.191 5.187 ( -0.000 5.612 -1.032) 5.706 5.366 ( 0.000 -8.329 3.475) 9.025 5.406 ( -0.000 0.800 0.250) 0.838 5.609 ( -0.000 12.718 -0.619) 12.733 5.931 ( 0.000 -6.185 6.856) 9.234 6.073 ( 0.000 -4.722 -4.138) 6.278 6.119 ( 0.000 -1.625 3.791) 4.125 6.304 ( -0.000 10.609 -0.210) 10.611 6.462 ( 0.000 -1.708 -4.262) 4.591 6.510 ( -0.000 6.206 -5.175) 8.080 6.657 ( -0.000 4.801 -5.224) 7.095 7.477 ( 0.000 -4.080 -6.187) 7.411 7.508 ( 0.000 -5.264 1.116) 5.381 7.624 ( -0.000 3.823 -0.762) 3.898 8.660 ( 0.000 -3.588 5.687) 6.724 8.890 ( 0.000 -4.945 0.555) 4.976 8.996 ( -0.000 7.175 -0.980) 7.241 9.261 ( 0.000 -3.249 7.707) 8.364 9.304 ( 0.000 -1.332 7.826) 7.938 9.469 ( 0.000 -1.624 -2.517) 2.996 10.283 ( 0.000 -2.680 9.100) 9.486 10.290 ( 0.000 -0.923 7.175) 7.235 10.580 ( -0.000 6.351 4.758) 7.936 11.119 ( 0.000 -11.368 -6.085) 12.894 11.274 ( -0.000 5.747 -5.394) 7.882 11.541 ( 0.000 -0.052 0.765) 0.767 12.153 ( -0.000 2.913 -8.054) 8.565 12.193 ( -0.000 3.517 -10.659) 11.224 13.603 ( 0.000 -0.478 5.773) 5.792 14.952 ( -0.000 -0.562 -4.820) 4.852 14.973 ( -0.000 1.414 -4.733) 4.939 15.779 ( 0.000 -2.368 3.039) 3.853 16.254 ( 0.000 -7.957 10.237) 12.966 16.394 ( -0.000 4.433 6.636) 7.981 18.299 ( -0.000 1.073 -1.821) 2.114 18.359 ( -0.000 -0.926 -5.785) 5.858 18.443 ( -0.000 5.625 -7.385) 9.283 19.742 ( -0.000 2.442 -15.343) 15.536 ======================= Grid point 303 (81/85) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -3.612 -8.758 2.131) 9.711 1.245 ( -1.551 5.441 2.715) 6.276 1.846 ( -1.995 9.213 -9.401) 13.313 2.153 ( -14.332 -2.315 -6.707) 15.992 2.335 ( 5.990 7.672 -10.106) 14.031 2.621 ( 6.750 -2.360 1.570) 7.321 2.667 ( 10.664 2.301 -0.044) 10.910 2.827 ( 5.577 6.357 0.063) 8.457 2.955 ( 0.769 15.555 -6.223) 16.771 3.602 ( 0.633 1.190 -5.464) 5.628 3.630 ( 3.543 4.626 -6.789) 8.947 3.743 ( 1.894 2.748 -11.786) 12.250 4.044 ( -13.327 -11.225 0.302) 17.427 4.243 ( 4.206 -8.136 0.297) 9.163 4.435 ( 4.727 -11.537 2.686) 12.754 4.664 ( -4.178 9.472 1.982) 10.540 4.718 ( -0.587 7.840 -7.278) 10.714 4.841 ( 7.025 -0.794 -3.728) 7.992 4.990 ( 2.530 -0.358 8.557) 8.930 5.137 ( -14.763 2.313 4.006) 15.470 5.375 ( 0.073 4.798 -2.275) 5.311 5.444 ( 7.149 -3.569 -0.726) 8.023 5.631 ( 2.848 7.040 -2.916) 8.134 5.918 ( -7.497 -3.585 4.789) 9.591 6.066 ( 4.778 -4.631 -0.376) 6.665 6.226 ( 2.068 -0.814 4.477) 4.998 6.309 ( -4.275 4.211 -0.641) 6.035 6.450 ( 4.261 6.546 -3.461) 8.543 6.516 ( 4.607 5.910 1.924) 7.736 6.623 ( 5.481 6.607 -3.937) 9.444 7.320 ( -7.864 -4.917 -2.570) 9.624 7.480 ( -3.506 -4.062 -1.545) 5.584 7.629 ( 5.767 -1.566 -2.481) 6.470 8.721 ( -1.004 -2.896 3.944) 4.995 8.891 ( 1.535 -5.895 0.646) 6.125 9.003 ( -1.781 6.274 -0.869) 6.579 9.338 ( -3.526 -6.129 3.441) 7.864 9.386 ( -6.528 -2.150 6.244) 9.285 9.505 ( 4.765 -0.405 4.777) 6.759 10.345 ( -3.024 -3.312 2.306) 5.043 10.397 ( 2.646 -2.136 2.450) 4.191 10.671 ( 2.879 2.434 0.759) 3.846 10.987 ( -1.411 -6.872 -0.773) 7.058 11.185 ( -3.070 5.155 -5.808) 8.350 11.546 ( -0.607 -0.760 0.308) 1.021 11.998 ( -5.444 1.966 -5.156) 7.752 12.149 ( 10.495 8.503 -5.558) 14.606 13.684 ( -0.778 -1.378 3.872) 4.183 14.883 ( -0.315 0.020 -2.349) 2.370 14.915 ( 0.816 1.448 -3.135) 3.549 15.788 ( -3.755 -4.112 1.804) 5.853 16.356 ( -4.398 -5.549 6.147) 9.377 16.488 ( 3.205 -3.617 2.134) 5.283 18.247 ( 0.752 -0.153 -2.673) 2.781 18.297 ( 0.522 7.472 -3.434) 8.240 18.377 ( 5.694 6.173 -6.155) 10.412 19.546 ( 1.505 4.849 -8.775) 10.139 ======================= Grid point 304 (82/85) ======================= q-point: (-0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -7.105 -4.647 3.425) 9.155 1.325 ( 1.856 3.872 2.810) 5.131 1.833 ( 3.218 7.662 0.708) 8.340 2.096 ( 3.926 4.577 5.376) 8.079 2.255 ( 6.592 14.480 -9.055) 18.306 2.649 ( 5.590 -0.610 -1.576) 5.840 2.723 ( 6.608 3.595 -4.575) 8.804 2.975 ( 6.097 8.403 3.129) 10.843 2.995 ( 2.552 8.774 1.043) 9.197 3.555 ( 3.255 1.567 -3.041) 4.722 3.598 ( 4.477 2.938 -3.002) 6.138 3.631 ( 3.243 4.986 -4.182) 7.271 3.850 ( -9.497 -11.518 -1.721) 15.027 4.185 ( -7.483 -4.056 -1.624) 8.665 4.453 ( 4.115 -10.277 0.446) 11.079 4.597 ( -2.623 1.185 -2.145) 3.589 4.780 ( 6.655 12.161 -0.303) 13.866 4.887 ( 6.885 3.240 0.548) 7.629 5.104 ( -11.327 -1.362 5.328) 12.591 5.144 ( 2.068 1.504 4.379) 5.071 5.337 ( 0.504 0.994 -2.593) 2.822 5.455 ( 3.672 1.444 -2.296) 4.565 5.659 ( 4.642 5.510 -1.217) 7.306 5.962 ( -3.686 -1.530 4.832) 6.267 6.074 ( 1.563 -1.875 0.206) 2.449 6.223 ( 1.143 2.110 -2.766) 3.662 6.364 ( 1.949 -1.074 2.984) 3.722 6.459 ( -0.334 7.496 -0.332) 7.511 6.630 ( 7.974 3.043 0.111) 8.536 6.694 ( 8.498 11.170 -1.227) 14.089 7.213 ( -8.213 -4.575 2.222) 9.660 7.363 ( -4.746 -8.213 -2.775) 9.883 7.610 ( 2.641 -0.193 -3.577) 4.450 8.746 ( -1.354 -2.158 0.929) 2.712 8.843 ( -4.270 -6.859 -0.718) 8.111 9.027 ( 1.629 4.047 0.548) 4.397 9.287 ( -5.671 -6.777 1.295) 8.932 9.437 ( -5.273 -1.942 4.493) 7.195 9.597 ( 1.986 -1.073 1.322) 2.616 10.299 ( -4.241 -5.372 -0.499) 6.862 10.392 ( -0.098 -2.440 -2.284) 3.344 10.700 ( 2.003 -0.339 -0.752) 2.166 10.999 ( -0.284 -1.400 3.891) 4.145 11.098 ( -0.932 4.793 -2.866) 5.662 11.537 ( -0.991 -1.028 0.057) 1.429 11.913 ( -2.645 -0.294 -0.564) 2.721 12.238 ( 12.033 12.107 -2.260) 17.219 13.707 ( -2.327 -2.661 1.320) 3.773 14.863 ( 0.660 0.168 -0.188) 0.707 14.890 ( 1.161 2.197 -1.407) 2.856 15.742 ( -5.418 -5.282 0.849) 7.614 16.324 ( -7.413 -8.240 1.129) 11.141 16.498 ( -0.187 -3.776 -0.953) 3.899 18.255 ( 2.851 2.202 1.270) 3.820 18.295 ( 2.383 5.280 -2.577) 6.341 18.412 ( 9.637 10.284 -2.196) 14.264 19.505 ( 4.695 6.471 -2.177) 8.286 ======================= Grid point 312 (83/85) ======================= q-point: (-0.44 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 0.000 -6.940 2.059) 7.239 1.318 ( -0.000 5.719 0.297) 5.726 1.781 ( -0.000 20.502 -5.776) 21.300 2.055 ( -0.000 3.421 -3.409) 4.830 2.212 ( -0.000 11.673 -8.196) 14.263 2.579 ( 0.000 -0.742 3.543) 3.620 2.653 ( 0.000 -0.064 0.427) 0.431 2.921 ( -0.000 9.876 3.305) 10.415 2.967 ( -0.000 14.527 -3.150) 14.864 3.509 ( -0.000 0.237 -2.763) 2.773 3.570 ( -0.000 6.013 -1.798) 6.276 3.607 ( -0.000 3.770 -4.349) 5.755 3.995 ( 0.000 -16.720 -3.915) 17.173 4.170 ( 0.000 -10.645 2.713) 10.985 4.467 ( 0.000 -6.052 6.164) 8.638 4.633 ( 0.000 -3.542 -5.298) 6.373 4.695 ( -0.000 16.004 -3.981) 16.492 4.820 ( -0.000 9.259 1.814) 9.435 5.108 ( 0.000 -1.229 5.119) 5.264 5.243 ( -0.000 3.371 -4.324) 5.483 5.357 ( 0.000 -4.332 -1.340) 4.535 5.394 ( -0.000 1.481 2.194) 2.647 5.604 ( -0.000 7.221 -1.392) 7.354 6.005 ( 0.000 -2.751 1.755) 3.263 6.049 ( 0.000 0.558 2.980) 3.032 6.198 ( -0.000 0.937 -2.657) 2.817 6.398 ( -0.000 2.609 -0.917) 2.766 6.403 ( -0.000 6.241 0.661) 6.276 6.584 ( -0.000 8.334 -0.825) 8.375 6.592 ( -0.000 7.327 2.425) 7.718 7.276 ( 0.000 -3.624 -2.125) 4.201 7.478 ( 0.000 -10.095 -4.630) 11.106 7.539 ( 0.000 -2.120 3.695) 4.260 8.757 ( 0.000 -2.458 1.405) 2.831 8.875 ( 0.000 -6.151 1.177) 6.263 9.014 ( -0.000 4.561 -1.375) 4.763 9.351 ( 0.000 -6.630 0.439) 6.645 9.495 ( 0.000 -5.953 1.953) 6.265 9.568 ( 0.000 0.689 4.585) 4.637 10.350 ( 0.000 -5.035 -1.486) 5.250 10.376 ( 0.000 -2.876 1.030) 3.055 10.672 ( 0.000 -0.920 1.306) 1.598 11.011 ( 0.000 0.083 3.101) 3.102 11.113 ( -0.000 3.473 -6.270) 7.168 11.547 ( 0.000 -1.327 0.031) 1.328 11.947 ( -0.000 -0.201 -3.580) 3.586 12.110 ( -0.000 14.322 -0.110) 14.323 13.727 ( 0.000 -2.371 1.420) 2.764 14.864 ( -0.000 0.763 -0.199) 0.789 14.875 ( -0.000 1.341 -1.650) 2.126 15.796 ( 0.000 -6.115 0.192) 6.118 16.425 ( 0.000 -9.928 -1.527) 10.045 16.467 ( 0.000 -4.487 4.964) 6.691 18.227 ( -0.000 3.331 0.202) 3.337 18.283 ( -0.000 4.658 -4.014) 6.149 18.304 ( -0.000 13.950 -1.295) 14.010 19.465 ( -0.000 6.440 -3.026) 7.115 ======================= Grid point 392 (84/85) ======================= q-point: ( 0.44 -0.56 0.44) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 -0.000 2.933) 2.933 1.203 ( 0.000 -0.000 2.933) 2.933 1.752 ( -0.000 0.000 -20.390) 20.390 2.255 ( -0.000 0.000 -11.777) 11.777 2.255 ( -0.000 0.000 -11.777) 11.777 2.616 ( 0.000 -0.000 10.692) 10.692 2.635 ( 0.000 -0.000 4.315) 4.315 2.744 ( 0.000 0.000 -6.863) 6.863 2.744 ( 0.000 0.000 -6.863) 6.863 3.586 ( -0.000 0.000 -6.117) 6.117 3.586 ( -0.000 0.000 -6.117) 6.117 3.716 ( -0.000 0.000 -10.928) 10.928 4.280 ( 0.000 0.000 0.643) 0.643 4.280 ( 0.000 -0.000 0.643) 0.643 4.420 ( 0.000 -0.000 5.624) 5.624 4.641 ( -0.000 0.000 -9.342) 9.342 4.707 ( 0.000 0.000 0.017) 0.017 4.707 ( -0.000 -0.000 0.017) 0.017 5.091 ( 0.000 0.000 2.683) 2.683 5.091 ( -0.000 -0.000 2.683) 2.683 5.432 ( 0.000 0.000 -0.701) 0.701 5.432 ( 0.000 -0.000 -0.701) 0.701 5.500 ( -0.000 0.000 -0.560) 0.560 6.078 ( 0.000 0.000 -1.189) 1.189 6.078 ( -0.000 -0.000 -1.189) 1.189 6.092 ( 0.000 -0.000 2.236) 2.236 6.357 ( 0.000 -0.000 10.300) 10.300 6.394 ( -0.000 0.000 -3.490) 3.490 6.394 ( -0.000 0.000 -3.490) 3.490 6.550 ( -0.000 0.000 -3.741) 3.741 7.387 ( -0.000 0.000 -5.422) 5.422 7.580 ( 0.000 0.000 0.292) 0.292 7.580 ( -0.000 -0.000 0.292) 0.292 8.758 ( 0.000 -0.000 2.846) 2.846 8.938 ( 0.000 0.000 0.339) 0.339 8.938 ( -0.000 -0.000 0.339) 0.339 9.445 ( 0.000 -0.000 8.070) 8.070 9.445 ( 0.000 -0.000 8.070) 8.070 9.445 ( -0.000 0.000 -0.798) 0.798 10.395 ( 0.000 -0.000 2.490) 2.490 10.395 ( 0.000 -0.000 2.490) 2.490 10.618 ( 0.000 -0.000 3.028) 3.028 11.113 ( 0.000 0.000 -4.566) 4.566 11.113 ( -0.000 -0.000 -4.566) 4.566 11.557 ( 0.000 -0.000 0.696) 0.696 12.015 ( -0.000 0.000 -5.876) 5.876 12.015 ( -0.000 0.000 -5.876) 5.876 13.697 ( 0.000 -0.000 4.128) 4.128 14.893 ( -0.000 0.000 -2.757) 2.757 14.893 ( -0.000 0.000 -2.757) 2.757 15.841 ( 0.000 -0.000 2.174) 2.174 16.463 ( 0.000 -0.000 5.505) 5.505 16.463 ( 0.000 -0.000 5.505) 5.505 18.207 ( -0.000 0.000 -6.387) 6.387 18.282 ( -0.000 0.000 -4.848) 4.848 18.282 ( -0.000 -0.000 -4.848) 4.848 19.503 ( -0.000 0.000 -8.954) 8.954 ======================= Grid point 395 (85/85) ======================= q-point: (-0.44 0.44 0.44) 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 3.43e-04 3.43e-04 3.43e-04 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -7.795 -4.500 1.762) 9.172 1.262 ( 1.908 1.102 2.182) 3.101 1.582 ( 13.712 7.917 -6.486) 17.110 2.066 ( 1.584 0.915 -3.386) 3.848 2.081 ( 2.556 1.476 -8.833) 9.313 2.639 ( -1.009 -0.582 -1.162) 1.645 2.665 ( -1.609 -0.929 -0.228) 1.872 2.797 ( 8.662 5.001 1.981) 10.196 2.822 ( 7.911 4.567 3.078) 9.639 3.515 ( 0.778 0.449 -2.733) 2.877 3.525 ( 2.373 1.370 -2.046) 3.420 3.574 ( 1.192 0.688 -4.443) 4.652 4.152 ( -14.741 -8.511 -0.375) 17.026 4.276 ( -1.625 -0.938 -1.664) 2.508 4.498 ( 7.802 4.504 -1.137) 9.080 4.590 ( 1.946 1.124 -1.028) 2.472 4.624 ( -5.711 -3.297 0.703) 6.632 4.748 ( 7.918 4.571 -2.600) 9.505 5.143 ( -0.972 -0.561 5.702) 5.812 5.175 ( -0.864 -0.499 0.978) 1.397 5.370 ( -4.629 -2.673 1.359) 5.515 5.429 ( 1.157 0.668 -2.180) 2.557 5.534 ( 5.961 3.442 -1.388) 7.022 6.018 ( -3.820 -2.205 2.703) 5.173 6.081 ( 0.902 0.521 -1.502) 1.828 6.150 ( 4.820 2.783 -1.715) 5.824 6.356 ( 0.594 0.343 0.714) 0.990 6.367 ( 2.220 1.282 -0.963) 2.738 6.523 ( 3.767 2.175 -1.620) 4.641 6.534 ( 3.988 2.303 3.685) 5.898 7.304 ( -2.177 -1.257 -1.855) 3.125 7.528 ( -6.965 -4.021 1.303) 8.148 7.597 ( 1.166 0.673 -1.956) 2.375 8.779 ( -1.143 -0.660 0.785) 1.535 8.936 ( -1.889 -1.091 -0.542) 2.248 8.955 ( 2.252 1.300 0.801) 2.721 9.413 ( -4.372 -2.524 0.423) 5.066 9.528 ( -4.434 -2.560 4.797) 7.016 9.579 ( 1.861 1.074 2.540) 3.327 10.384 ( -2.686 -1.551 -0.262) 3.112 10.405 ( 0.219 0.126 -1.166) 1.193 10.668 ( 1.979 1.142 0.569) 2.355 11.036 ( -1.958 -1.131 1.180) 2.551 11.071 ( 0.148 0.086 -3.297) 3.302 11.559 ( -0.925 -0.534 0.194) 1.085 11.936 ( -1.068 -0.617 -1.191) 1.715 12.001 ( 8.368 4.832 -2.462) 9.972 13.744 ( -0.882 -0.509 1.526) 1.834 14.858 ( -0.018 -0.010 -0.499) 0.499 14.866 ( 0.649 0.375 -1.238) 1.447 15.848 ( -3.467 -2.002 0.835) 4.090 16.482 ( -6.195 -3.577 2.807) 7.684 16.535 ( -0.196 -0.113 0.206) 0.306 18.154 ( 7.573 4.372 -2.858) 9.200 18.221 ( 0.783 0.452 -0.494) 1.031 18.246 ( 3.364 1.942 -3.048) 4.937 19.417 ( 2.181 1.259 -2.470) 3.528 =================== 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 3/41553 10.0 15.497 15.497 5.897 0.000 -0.000 -0.000 3/41553 20.0 4.743 4.743 2.059 0.000 -0.000 -0.000 3/41553 30.0 2.941 2.941 1.382 0.000 -0.000 -0.000 3/41553 40.0 2.184 2.184 1.113 0.000 -0.000 -0.000 3/41553 50.0 1.759 1.759 0.956 0.000 -0.000 -0.000 3/41553 60.0 1.485 1.485 0.848 0.000 -0.000 -0.000 3/41553 70.0 1.294 1.294 0.766 0.000 -0.000 -0.000 3/41553 80.0 1.153 1.153 0.701 0.000 -0.000 -0.000 3/41553 90.0 1.043 1.043 0.648 0.000 -0.000 -0.000 3/41553 100.0 0.955 0.955 0.604 0.000 -0.000 -0.000 3/41553 110.0 0.882 0.882 0.566 0.000 -0.000 -0.000 3/41553 120.0 0.821 0.821 0.533 0.000 -0.000 -0.000 3/41553 130.0 0.769 0.769 0.504 0.000 -0.000 -0.000 3/41553 140.0 0.724 0.724 0.479 0.000 -0.000 -0.000 3/41553 150.0 0.684 0.684 0.456 0.000 -0.000 -0.000 3/41553 160.0 0.649 0.649 0.436 0.000 -0.000 -0.000 3/41553 170.0 0.618 0.618 0.418 0.000 -0.000 -0.000 3/41553 180.0 0.589 0.589 0.401 0.000 -0.000 -0.000 3/41553 190.0 0.564 0.564 0.385 0.000 -0.000 -0.000 3/41553 200.0 0.540 0.540 0.371 0.000 -0.000 -0.000 3/41553 210.0 0.519 0.519 0.358 0.000 -0.000 -0.000 3/41553 220.0 0.499 0.499 0.345 0.000 -0.000 -0.000 3/41553 230.0 0.480 0.480 0.334 0.000 -0.000 -0.000 3/41553 240.0 0.463 0.463 0.323 0.000 -0.000 -0.000 3/41553 250.0 0.447 0.447 0.313 0.000 -0.000 -0.000 3/41553 260.0 0.433 0.433 0.304 0.000 -0.000 -0.000 3/41553 270.0 0.419 0.419 0.295 0.000 -0.000 -0.000 3/41553 280.0 0.406 0.406 0.286 0.000 -0.000 -0.000 3/41553 290.0 0.393 0.393 0.278 0.000 -0.000 -0.000 3/41553 300.0 0.382 0.382 0.271 0.000 -0.000 -0.000 3/41553 310.0 0.371 0.371 0.263 0.000 -0.000 -0.000 3/41553 320.0 0.361 0.361 0.257 0.000 -0.000 -0.000 3/41553 330.0 0.351 0.351 0.250 0.000 -0.000 -0.000 3/41553 340.0 0.342 0.342 0.244 0.000 -0.000 -0.000 3/41553 350.0 0.333 0.333 0.238 0.000 -0.000 -0.000 3/41553 360.0 0.325 0.325 0.232 0.000 -0.000 -0.000 3/41553 370.0 0.317 0.317 0.227 0.000 -0.000 -0.000 3/41553 380.0 0.309 0.309 0.222 0.000 -0.000 -0.000 3/41553 390.0 0.302 0.302 0.217 0.000 -0.000 -0.000 3/41553 400.0 0.295 0.295 0.212 0.000 -0.000 -0.000 3/41553 410.0 0.288 0.288 0.207 0.000 -0.000 -0.000 3/41553 420.0 0.282 0.282 0.203 0.000 -0.000 -0.000 3/41553 430.0 0.276 0.276 0.199 0.000 -0.000 -0.000 3/41553 440.0 0.270 0.270 0.195 0.000 -0.000 -0.000 3/41553 450.0 0.264 0.264 0.191 0.000 -0.000 -0.000 3/41553 460.0 0.259 0.259 0.187 0.000 -0.000 -0.000 3/41553 470.0 0.254 0.254 0.184 0.000 -0.000 -0.000 3/41553 480.0 0.249 0.249 0.180 0.000 -0.000 -0.000 3/41553 490.0 0.244 0.244 0.177 0.000 -0.000 -0.000 3/41553 500.0 0.240 0.240 0.173 0.000 -0.000 -0.000 3/41553 510.0 0.235 0.235 0.170 0.000 -0.000 -0.000 3/41553 520.0 0.231 0.231 0.167 0.000 -0.000 -0.000 3/41553 530.0 0.227 0.227 0.164 0.000 -0.000 -0.000 3/41553 540.0 0.223 0.223 0.162 0.000 -0.000 -0.000 3/41553 550.0 0.219 0.219 0.159 0.000 -0.000 -0.000 3/41553 560.0 0.215 0.215 0.156 0.000 -0.000 -0.000 3/41553 570.0 0.212 0.212 0.154 0.000 -0.000 -0.000 3/41553 580.0 0.208 0.208 0.151 0.000 -0.000 -0.000 3/41553 590.0 0.205 0.205 0.149 0.000 -0.000 -0.000 3/41553 600.0 0.201 0.201 0.147 0.000 -0.000 -0.000 3/41553 610.0 0.198 0.198 0.144 0.000 -0.000 -0.000 3/41553 620.0 0.195 0.195 0.142 0.000 -0.000 -0.000 3/41553 630.0 0.192 0.192 0.140 0.000 -0.000 -0.000 3/41553 640.0 0.189 0.189 0.138 0.000 -0.000 -0.000 3/41553 650.0 0.187 0.187 0.136 0.000 -0.000 -0.000 3/41553 660.0 0.184 0.184 0.134 0.000 -0.000 -0.000 3/41553 670.0 0.181 0.181 0.132 0.000 -0.000 -0.000 3/41553 680.0 0.179 0.179 0.130 0.000 -0.000 -0.000 3/41553 690.0 0.176 0.176 0.128 0.000 -0.000 -0.000 3/41553 700.0 0.174 0.174 0.127 0.000 -0.000 -0.000 3/41553 710.0 0.171 0.171 0.125 0.000 -0.000 -0.000 3/41553 720.0 0.169 0.169 0.123 0.000 -0.000 -0.000 3/41553 730.0 0.167 0.167 0.122 0.000 -0.000 -0.000 3/41553 740.0 0.165 0.165 0.120 0.000 -0.000 -0.000 3/41553 750.0 0.162 0.162 0.119 0.000 -0.000 -0.000 3/41553 760.0 0.160 0.160 0.117 0.000 -0.000 -0.000 3/41553 770.0 0.158 0.158 0.116 0.000 -0.000 -0.000 3/41553 780.0 0.156 0.156 0.114 0.000 -0.000 -0.000 3/41553 790.0 0.154 0.154 0.113 0.000 -0.000 -0.000 3/41553 800.0 0.153 0.153 0.111 0.000 -0.000 -0.000 3/41553 810.0 0.151 0.151 0.110 0.000 -0.000 -0.000 3/41553 820.0 0.149 0.149 0.109 0.000 -0.000 -0.000 3/41553 830.0 0.147 0.147 0.108 0.000 -0.000 -0.000 3/41553 840.0 0.145 0.145 0.106 0.000 -0.000 -0.000 3/41553 850.0 0.144 0.144 0.105 0.000 -0.000 -0.000 3/41553 860.0 0.142 0.142 0.104 0.000 -0.000 -0.000 3/41553 870.0 0.141 0.141 0.103 0.000 -0.000 -0.000 3/41553 880.0 0.139 0.139 0.102 0.000 -0.000 -0.000 3/41553 890.0 0.137 0.137 0.101 0.000 -0.000 -0.000 3/41553 900.0 0.136 0.136 0.100 0.000 -0.000 -0.000 3/41553 910.0 0.135 0.135 0.098 0.000 -0.000 -0.000 3/41553 920.0 0.133 0.133 0.097 0.000 -0.000 -0.000 3/41553 930.0 0.132 0.132 0.096 0.000 -0.000 -0.000 3/41553 940.0 0.130 0.130 0.095 0.000 -0.000 -0.000 3/41553 950.0 0.129 0.129 0.094 0.000 -0.000 -0.000 3/41553 960.0 0.128 0.128 0.093 0.000 -0.000 -0.000 3/41553 970.0 0.126 0.126 0.093 0.000 -0.000 -0.000 3/41553 980.0 0.125 0.125 0.092 0.000 -0.000 -0.000 3/41553 990.0 0.124 0.124 0.091 0.000 -0.000 -0.000 3/41553 1000.0 0.123 0.123 0.090 0.000 -0.000 -0.000 3/41553 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:35:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|