----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:14:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pccn (56) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.452268699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.436414570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.574709410000000 Atomic positions (fractional): *1 Zn 0.23911924270512 0.47352418585734 0.89538936373766 65.380 *2 Zn 0.00293789466354 0.38922037986780 0.65927595786582 65.380 3 Zn 0.76088075729488 0.97352418585734 0.60461063626234 65.380 4 Zn 0.26088075729488 0.02647581414266 0.89538936373766 65.380 5 Zn 0.99706210533646 0.88922037986781 0.84072404213418 65.380 6 Zn 0.99706210533646 0.61077962013219 0.34072404213418 65.380 7 Zn 0.73911924270512 0.97352418585734 0.10461063626234 65.380 8 Zn 0.49706210533646 0.11077962013220 0.65927595786582 65.380 9 Zn 0.26088075729488 0.47352418585734 0.39538936373766 65.380 10 Zn 0.50293789466354 0.61077962013219 0.84072404213418 65.380 11 Zn 0.49706210533646 0.38922037986780 0.15927595786582 65.380 12 Zn 0.76088075729488 0.52647581414266 0.10461063626234 65.380 13 Zn 0.23911924270512 0.02647581414266 0.39538936373766 65.380 14 Zn 0.73911924270512 0.52647581414266 0.60461063626234 65.380 15 Zn 0.50293789466354 0.88922037986781 0.34072404213418 65.380 16 Zn 0.00293789466354 0.11077962013220 0.15927595786582 65.380 *17 Te 0.97423609608337 0.90058130705726 0.29832758567284 127.600 18 Te 0.52576390391663 0.90058130705726 0.79832758567284 127.600 19 Te 0.47423609608337 0.40058130705726 0.70167241432716 127.600 20 Te 0.02576390391663 0.40058130705726 0.20167241432716 127.600 21 Te 0.02576390391663 0.09941869294274 0.70167241432716 127.600 22 Te 0.52576390391663 0.59941869294274 0.29832758567284 127.600 23 Te 0.47423609608337 0.09941869294274 0.20167241432716 127.600 24 Te 0.97423609608337 0.59941869294274 0.79832758567284 127.600 *25 Cl 0.07605267120130 0.21448617356387 0.33552832059865 35.453 *26 Cl 0.20640905818613 0.62147491950242 0.42132439449855 35.453 27 Cl 0.92394732879870 0.71448617356387 0.16447167940135 35.453 28 Cl 0.29359094181387 0.87852508049758 0.42132439449855 35.453 29 Cl 0.42394732879870 0.21448617356387 0.83552832059865 35.453 30 Cl 0.57605267120130 0.71448617356387 0.66447167940135 35.453 31 Cl 0.42394732879870 0.28551382643613 0.33552832059865 35.453 32 Cl 0.79359094181387 0.12147491950242 0.07867560550145 35.453 33 Cl 0.92394732879870 0.78551382643613 0.66447167940135 35.453 34 Cl 0.57605267120130 0.78551382643613 0.16447167940135 35.453 35 Cl 0.79359094181387 0.37852508049758 0.57867560550145 35.453 36 Cl 0.70640905818613 0.37852508049758 0.07867560550145 35.453 37 Cl 0.07605267120130 0.28551382643613 0.83552832059865 35.453 38 Cl 0.29359094181387 0.62147491950242 0.92132439449855 35.453 39 Cl 0.20640905818613 0.87852508049758 0.92132439449855 35.453 40 Cl 0.70640905818613 0.12147491950242 0.57867560550145 35.453 *41 O 0.55713119695784 0.98782294109721 0.18974100578765 15.999 *42 O 0.41537215338263 0.41637136725100 0.93628363836259 15.999 *43 O 0.30869121686804 0.05964959650367 0.14106660431796 15.999 44 O 0.44286880304216 0.48782294109721 0.31025899421235 15.999 45 O 0.69130878313196 0.94035040349633 0.85893339568203 15.999 46 O 0.80869121686804 0.55964959650367 0.85893339568203 15.999 47 O 0.58462784661737 0.91637136725100 0.56371636163741 15.999 48 O 0.05713119695784 0.48782294109721 0.81025899421235 15.999 49 O 0.19130878313196 0.44035040349633 0.14106660431796 15.999 50 O 0.80869121686804 0.94035040349633 0.35893339568203 15.999 51 O 0.91537215338263 0.91637136725100 0.06371636163741 15.999 52 O 0.08462784661737 0.08362863274900 0.93628363836259 15.999 53 O 0.55713119695784 0.51217705890279 0.68974100578765 15.999 54 O 0.69130878313196 0.55964959650367 0.35893339568203 15.999 55 O 0.58462784661737 0.58362863274900 0.06371636163741 15.999 56 O 0.05713119695784 0.01217705890279 0.31025899421235 15.999 57 O 0.30869121686804 0.44035040349633 0.64106660431797 15.999 58 O 0.19130878313196 0.05964959650367 0.64106660431797 15.999 59 O 0.44286880304216 0.01217705890279 0.81025899421235 15.999 60 O 0.94286880304216 0.98782294109721 0.68974100578765 15.999 61 O 0.94286880304216 0.51217705890279 0.18974100578765 15.999 62 O 0.08462784661737 0.41637136725100 0.43628363836259 15.999 63 O 0.91537215338263 0.58362863274900 0.56371636163741 15.999 64 O 0.41537215338263 0.08362863274900 0.43628363836259 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.452268699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.436414570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.574709410000000 Atomic positions (fractional): *1 Zn 0.23911924270512 0.47352418585734 0.89538936373766 65.380 > 1 *2 Zn 0.00293789466354 0.38922037986780 0.65927595786582 65.380 > 2 3 Zn 0.76088075729488 0.97352418585734 0.60461063626234 65.380 > 3 4 Zn 0.26088075729488 0.02647581414266 0.89538936373766 65.380 > 4 5 Zn 0.99706210533646 0.88922037986781 0.84072404213418 65.380 > 5 6 Zn 0.99706210533646 0.61077962013219 0.34072404213418 65.380 > 6 7 Zn 0.73911924270512 0.97352418585734 0.10461063626234 65.380 > 7 8 Zn 0.49706210533646 0.11077962013220 0.65927595786582 65.380 > 8 9 Zn 0.26088075729488 0.47352418585734 0.39538936373766 65.380 > 9 10 Zn 0.50293789466354 0.61077962013219 0.84072404213418 65.380 > 10 11 Zn 0.49706210533646 0.38922037986780 0.15927595786582 65.380 > 11 12 Zn 0.76088075729488 0.52647581414266 0.10461063626234 65.380 > 12 13 Zn 0.23911924270512 0.02647581414266 0.39538936373766 65.380 > 13 14 Zn 0.73911924270512 0.52647581414266 0.60461063626234 65.380 > 14 15 Zn 0.50293789466354 0.88922037986781 0.34072404213418 65.380 > 15 16 Zn 0.00293789466354 0.11077962013220 0.15927595786582 65.380 > 16 *17 Te 0.97423609608337 0.90058130705726 0.29832758567284 127.600 > 17 18 Te 0.52576390391663 0.90058130705726 0.79832758567284 127.600 > 18 19 Te 0.47423609608337 0.40058130705726 0.70167241432716 127.600 > 19 20 Te 0.02576390391663 0.40058130705726 0.20167241432716 127.600 > 20 21 Te 0.02576390391663 0.09941869294274 0.70167241432716 127.600 > 21 22 Te 0.52576390391663 0.59941869294274 0.29832758567284 127.600 > 22 23 Te 0.47423609608337 0.09941869294274 0.20167241432716 127.600 > 23 24 Te 0.97423609608337 0.59941869294274 0.79832758567284 127.600 > 24 *25 Cl 0.07605267120130 0.21448617356387 0.33552832059865 35.453 > 25 *26 Cl 0.20640905818613 0.62147491950242 0.42132439449855 35.453 > 26 27 Cl 0.92394732879870 0.71448617356387 0.16447167940135 35.453 > 27 28 Cl 0.29359094181387 0.87852508049758 0.42132439449855 35.453 > 28 29 Cl 0.42394732879870 0.21448617356387 0.83552832059865 35.453 > 29 30 Cl 0.57605267120130 0.71448617356387 0.66447167940135 35.453 > 30 31 Cl 0.42394732879870 0.28551382643613 0.33552832059865 35.453 > 31 32 Cl 0.79359094181387 0.12147491950242 0.07867560550145 35.453 > 32 33 Cl 0.92394732879870 0.78551382643613 0.66447167940135 35.453 > 33 34 Cl 0.57605267120130 0.78551382643613 0.16447167940135 35.453 > 34 35 Cl 0.79359094181387 0.37852508049758 0.57867560550145 35.453 > 35 36 Cl 0.70640905818613 0.37852508049758 0.07867560550145 35.453 > 36 37 Cl 0.07605267120130 0.28551382643613 0.83552832059865 35.453 > 37 38 Cl 0.29359094181387 0.62147491950242 0.92132439449855 35.453 > 38 39 Cl 0.20640905818613 0.87852508049758 0.92132439449855 35.453 > 39 40 Cl 0.70640905818613 0.12147491950242 0.57867560550145 35.453 > 40 *41 O 0.55713119695784 0.98782294109721 0.18974100578765 15.999 > 41 *42 O 0.41537215338263 0.41637136725100 0.93628363836259 15.999 > 42 *43 O 0.30869121686804 0.05964959650367 0.14106660431796 15.999 > 43 44 O 0.44286880304216 0.48782294109721 0.31025899421235 15.999 > 44 45 O 0.69130878313196 0.94035040349633 0.85893339568203 15.999 > 45 46 O 0.80869121686804 0.55964959650367 0.85893339568203 15.999 > 46 47 O 0.58462784661737 0.91637136725100 0.56371636163741 15.999 > 47 48 O 0.05713119695784 0.48782294109721 0.81025899421235 15.999 > 48 49 O 0.19130878313196 0.44035040349633 0.14106660431796 15.999 > 49 50 O 0.80869121686804 0.94035040349633 0.35893339568203 15.999 > 50 51 O 0.91537215338263 0.91637136725100 0.06371636163741 15.999 > 51 52 O 0.08462784661737 0.08362863274900 0.93628363836259 15.999 > 52 53 O 0.55713119695784 0.51217705890279 0.68974100578765 15.999 > 53 54 O 0.69130878313196 0.55964959650367 0.35893339568203 15.999 > 54 55 O 0.58462784661737 0.58362863274900 0.06371636163741 15.999 > 55 56 O 0.05713119695784 0.01217705890279 0.31025899421235 15.999 > 56 57 O 0.30869121686804 0.44035040349633 0.64106660431797 15.999 > 57 58 O 0.19130878313196 0.05964959650367 0.64106660431797 15.999 > 58 59 O 0.44286880304216 0.01217705890279 0.81025899421235 15.999 > 59 60 O 0.94286880304216 0.98782294109721 0.68974100578765 15.999 > 60 61 O 0.94286880304216 0.51217705890279 0.18974100578765 15.999 > 61 62 O 0.08462784661737 0.41637136725100 0.43628363836259 15.999 > 62 63 O 0.91537215338263 0.58362863274900 0.56371636163741 15.999 > 63 64 O 0.41537215338263 0.08362863274900 0.43628363836259 15.999 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.452268699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.436414570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.149418819999999 Atomic positions (fractional): *1 Zn 0.23911924270512 0.47352418585734 0.44769468186883 65.380 > 1 2 Zn 0.23911924270512 0.47352418585734 0.94769468186883 65.380 > 1 *3 Zn 0.00293789466354 0.38922037986780 0.32963797893291 65.380 > 2 4 Zn 0.00293789466354 0.38922037986780 0.82963797893291 65.380 > 2 5 Zn 0.76088075729488 0.97352418585734 0.30230531813117 65.380 > 3 6 Zn 0.76088075729488 0.97352418585734 0.80230531813117 65.380 > 3 7 Zn 0.26088075729488 0.02647581414266 0.44769468186883 65.380 > 4 8 Zn 0.26088075729488 0.02647581414266 0.94769468186883 65.380 > 4 9 Zn 0.99706210533646 0.88922037986781 0.42036202106709 65.380 > 5 10 Zn 0.99706210533646 0.88922037986781 0.92036202106709 65.380 > 5 11 Zn 0.99706210533646 0.61077962013219 0.17036202106709 65.380 > 6 12 Zn 0.99706210533646 0.61077962013219 0.67036202106709 65.380 > 6 13 Zn 0.73911924270512 0.97352418585734 0.05230531813117 65.380 > 7 14 Zn 0.73911924270512 0.97352418585734 0.55230531813117 65.380 > 7 15 Zn 0.49706210533646 0.11077962013220 0.32963797893291 65.380 > 8 16 Zn 0.49706210533646 0.11077962013220 0.82963797893291 65.380 > 8 17 Zn 0.26088075729488 0.47352418585734 0.19769468186883 65.380 > 9 18 Zn 0.26088075729488 0.47352418585734 0.69769468186883 65.380 > 9 19 Zn 0.50293789466354 0.61077962013219 0.42036202106709 65.380 > 10 20 Zn 0.50293789466354 0.61077962013219 0.92036202106709 65.380 > 10 21 Zn 0.49706210533646 0.38922037986780 0.07963797893291 65.380 > 11 22 Zn 0.49706210533646 0.38922037986780 0.57963797893291 65.380 > 11 23 Zn 0.76088075729488 0.52647581414266 0.05230531813117 65.380 > 12 24 Zn 0.76088075729488 0.52647581414266 0.55230531813117 65.380 > 12 25 Zn 0.23911924270512 0.02647581414266 0.19769468186883 65.380 > 13 26 Zn 0.23911924270512 0.02647581414266 0.69769468186883 65.380 > 13 27 Zn 0.73911924270512 0.52647581414266 0.30230531813117 65.380 > 14 28 Zn 0.73911924270512 0.52647581414266 0.80230531813117 65.380 > 14 29 Zn 0.50293789466354 0.88922037986781 0.17036202106709 65.380 > 15 30 Zn 0.50293789466354 0.88922037986781 0.67036202106709 65.380 > 15 31 Zn 0.00293789466354 0.11077962013220 0.07963797893291 65.380 > 16 32 Zn 0.00293789466354 0.11077962013220 0.57963797893291 65.380 > 16 *33 Te 0.97423609608337 0.90058130705726 0.14916379283642 127.600 > 17 34 Te 0.97423609608337 0.90058130705726 0.64916379283642 127.600 > 17 35 Te 0.52576390391663 0.90058130705726 0.39916379283642 127.600 > 18 36 Te 0.52576390391663 0.90058130705726 0.89916379283642 127.600 > 18 37 Te 0.47423609608337 0.40058130705726 0.35083620716358 127.600 > 19 38 Te 0.47423609608337 0.40058130705726 0.85083620716358 127.600 > 19 39 Te 0.02576390391663 0.40058130705726 0.10083620716358 127.600 > 20 40 Te 0.02576390391663 0.40058130705726 0.60083620716358 127.600 > 20 41 Te 0.02576390391663 0.09941869294274 0.35083620716358 127.600 > 21 42 Te 0.02576390391663 0.09941869294274 0.85083620716358 127.600 > 21 43 Te 0.52576390391663 0.59941869294274 0.14916379283642 127.600 > 22 44 Te 0.52576390391663 0.59941869294274 0.64916379283642 127.600 > 22 45 Te 0.47423609608337 0.09941869294274 0.10083620716358 127.600 > 23 46 Te 0.47423609608337 0.09941869294274 0.60083620716358 127.600 > 23 47 Te 0.97423609608337 0.59941869294274 0.39916379283642 127.600 > 24 48 Te 0.97423609608337 0.59941869294274 0.89916379283642 127.600 > 24 *49 Cl 0.07605267120130 0.21448617356387 0.16776416029933 35.453 > 25 50 Cl 0.07605267120130 0.21448617356387 0.66776416029933 35.453 > 25 *51 Cl 0.20640905818613 0.62147491950242 0.21066219724927 35.453 > 26 52 Cl 0.20640905818613 0.62147491950242 0.71066219724927 35.453 > 26 53 Cl 0.92394732879870 0.71448617356387 0.08223583970067 35.453 > 27 54 Cl 0.92394732879870 0.71448617356387 0.58223583970067 35.453 > 27 55 Cl 0.29359094181387 0.87852508049758 0.21066219724927 35.453 > 28 56 Cl 0.29359094181387 0.87852508049758 0.71066219724927 35.453 > 28 57 Cl 0.42394732879870 0.21448617356387 0.41776416029933 35.453 > 29 58 Cl 0.42394732879870 0.21448617356387 0.91776416029933 35.453 > 29 59 Cl 0.57605267120130 0.71448617356387 0.33223583970067 35.453 > 30 60 Cl 0.57605267120130 0.71448617356387 0.83223583970067 35.453 > 30 61 Cl 0.42394732879870 0.28551382643613 0.16776416029933 35.453 > 31 62 Cl 0.42394732879870 0.28551382643613 0.66776416029933 35.453 > 31 63 Cl 0.79359094181387 0.12147491950242 0.03933780275073 35.453 > 32 64 Cl 0.79359094181387 0.12147491950242 0.53933780275073 35.453 > 32 65 Cl 0.92394732879870 0.78551382643613 0.33223583970067 35.453 > 33 66 Cl 0.92394732879870 0.78551382643613 0.83223583970067 35.453 > 33 67 Cl 0.57605267120130 0.78551382643613 0.08223583970067 35.453 > 34 68 Cl 0.57605267120130 0.78551382643613 0.58223583970067 35.453 > 34 69 Cl 0.79359094181387 0.37852508049758 0.28933780275073 35.453 > 35 70 Cl 0.79359094181387 0.37852508049758 0.78933780275073 35.453 > 35 71 Cl 0.70640905818613 0.37852508049758 0.03933780275073 35.453 > 36 72 Cl 0.70640905818613 0.37852508049758 0.53933780275073 35.453 > 36 73 Cl 0.07605267120130 0.28551382643613 0.41776416029933 35.453 > 37 74 Cl 0.07605267120130 0.28551382643613 0.91776416029933 35.453 > 37 75 Cl 0.29359094181387 0.62147491950242 0.46066219724927 35.453 > 38 76 Cl 0.29359094181387 0.62147491950242 0.96066219724927 35.453 > 38 77 Cl 0.20640905818613 0.87852508049758 0.46066219724927 35.453 > 39 78 Cl 0.20640905818613 0.87852508049758 0.96066219724927 35.453 > 39 79 Cl 0.70640905818613 0.12147491950242 0.28933780275073 35.453 > 40 80 Cl 0.70640905818613 0.12147491950242 0.78933780275073 35.453 > 40 *81 O 0.55713119695784 0.98782294109721 0.09487050289383 15.999 > 41 82 O 0.55713119695784 0.98782294109721 0.59487050289383 15.999 > 41 *83 O 0.41537215338263 0.41637136725100 0.46814181918129 15.999 > 42 84 O 0.41537215338263 0.41637136725100 0.96814181918129 15.999 > 42 *85 O 0.30869121686804 0.05964959650367 0.07053330215898 15.999 > 43 86 O 0.30869121686804 0.05964959650367 0.57053330215898 15.999 > 43 87 O 0.44286880304216 0.48782294109721 0.15512949710617 15.999 > 44 88 O 0.44286880304216 0.48782294109721 0.65512949710617 15.999 > 44 89 O 0.69130878313196 0.94035040349633 0.42946669784102 15.999 > 45 90 O 0.69130878313196 0.94035040349633 0.92946669784102 15.999 > 45 91 O 0.80869121686804 0.55964959650367 0.42946669784102 15.999 > 46 92 O 0.80869121686804 0.55964959650367 0.92946669784102 15.999 > 46 93 O 0.58462784661737 0.91637136725100 0.28185818081871 15.999 > 47 94 O 0.58462784661737 0.91637136725100 0.78185818081871 15.999 > 47 95 O 0.05713119695784 0.48782294109721 0.40512949710617 15.999 > 48 96 O 0.05713119695784 0.48782294109721 0.90512949710617 15.999 > 48 97 O 0.19130878313196 0.44035040349633 0.07053330215898 15.999 > 49 98 O 0.19130878313196 0.44035040349633 0.57053330215898 15.999 > 49 99 O 0.80869121686804 0.94035040349633 0.17946669784102 15.999 > 50 100 O 0.80869121686804 0.94035040349633 0.67946669784102 15.999 > 50 101 O 0.91537215338263 0.91637136725100 0.03185818081871 15.999 > 51 102 O 0.91537215338263 0.91637136725100 0.53185818081871 15.999 > 51 103 O 0.08462784661737 0.08362863274900 0.46814181918129 15.999 > 52 104 O 0.08462784661737 0.08362863274900 0.96814181918129 15.999 > 52 105 O 0.55713119695784 0.51217705890279 0.34487050289383 15.999 > 53 106 O 0.55713119695784 0.51217705890279 0.84487050289383 15.999 > 53 107 O 0.69130878313196 0.55964959650367 0.17946669784102 15.999 > 54 108 O 0.69130878313196 0.55964959650367 0.67946669784102 15.999 > 54 109 O 0.58462784661737 0.58362863274900 0.03185818081871 15.999 > 55 110 O 0.58462784661737 0.58362863274900 0.53185818081871 15.999 > 55 111 O 0.05713119695784 0.01217705890279 0.15512949710617 15.999 > 56 112 O 0.05713119695784 0.01217705890279 0.65512949710617 15.999 > 56 113 O 0.30869121686804 0.44035040349633 0.32053330215898 15.999 > 57 114 O 0.30869121686804 0.44035040349633 0.82053330215898 15.999 > 57 115 O 0.19130878313196 0.05964959650367 0.32053330215898 15.999 > 58 116 O 0.19130878313196 0.05964959650367 0.82053330215898 15.999 > 58 117 O 0.44286880304216 0.01217705890279 0.40512949710617 15.999 > 59 118 O 0.44286880304216 0.01217705890279 0.90512949710617 15.999 > 59 119 O 0.94286880304216 0.98782294109721 0.34487050289383 15.999 > 60 120 O 0.94286880304216 0.98782294109721 0.84487050289383 15.999 > 60 121 O 0.94286880304216 0.51217705890279 0.09487050289383 15.999 > 61 122 O 0.94286880304216 0.51217705890279 0.59487050289383 15.999 > 61 123 O 0.08462784661737 0.41637136725100 0.21814181918129 15.999 > 62 124 O 0.08462784661737 0.41637136725100 0.71814181918129 15.999 > 62 125 O 0.91537215338263 0.58362863274900 0.28185818081871 15.999 > 63 126 O 0.91537215338263 0.58362863274900 0.78185818081871 15.999 > 63 127 O 0.41537215338263 0.08362863274900 0.21814181918129 15.999 > 64 128 O 0.41537215338263 0.08362863274900 0.71814181918129 15.999 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6055844 0.0000000 0.0000000 0.0000000 3.8532326 0.0000000 0.0000000 0.0000000 3.6120995 -------------------------- Born effective charges -------------------------- 1 Zn 2.7504684 0.0792228 -0.4850746 -0.2136298 1.8655016 -0.0690805 -0.2347435 0.0148865 2.1726162 2 Zn 1.9385204 0.0070530 0.0976398 -0.1848732 2.1005639 -0.1163857 -0.0325348 -0.1909535 2.2752944 3 Zn 2.7504684 -0.0792228 -0.4850746 0.2136298 1.8655016 0.0690805 -0.2347435 -0.0148865 2.1726162 4 Zn 2.7504684 0.0792228 0.4850746 -0.2136298 1.8655016 0.0690805 0.2347435 -0.0148865 2.1726162 5 Zn 1.9385204 -0.0070530 0.0976398 0.1848732 2.1005639 0.1163857 -0.0325348 0.1909535 2.2752944 6 Zn 1.9385204 0.0070530 0.0976398 -0.1848732 2.1005639 -0.1163857 -0.0325348 -0.1909535 2.2752944 7 Zn 2.7504684 0.0792228 0.4850746 -0.2136298 1.8655016 0.0690805 0.2347435 -0.0148865 2.1726162 8 Zn 1.9385204 0.0070530 -0.0976398 -0.1848732 2.1005639 0.1163857 0.0325348 0.1909535 2.2752944 9 Zn 2.7504684 -0.0792228 0.4850746 0.2136298 1.8655016 -0.0690805 0.2347435 0.0148865 2.1726162 10 Zn 1.9385204 -0.0070530 -0.0976398 0.1848732 2.1005639 -0.1163857 0.0325348 -0.1909535 2.2752944 11 Zn 1.9385204 -0.0070530 -0.0976398 0.1848732 2.1005639 -0.1163857 0.0325348 -0.1909535 2.2752944 12 Zn 2.7504684 0.0792228 -0.4850746 -0.2136298 1.8655016 -0.0690805 -0.2347435 0.0148865 2.1726162 13 Zn 2.7504684 -0.0792228 -0.4850746 0.2136298 1.8655016 0.0690805 -0.2347435 -0.0148865 2.1726162 14 Zn 2.7504684 -0.0792228 0.4850746 0.2136298 1.8655016 -0.0690805 0.2347435 0.0148865 2.1726162 15 Zn 1.9385204 0.0070530 -0.0976398 -0.1848732 2.1005639 0.1163857 0.0325348 0.1909535 2.2752944 16 Zn 1.9385204 -0.0070530 0.0976398 0.1848732 2.1005639 0.1163857 -0.0325348 0.1909535 2.2752944 17 Te 3.0382733 0.5839488 0.0397789 0.5738494 3.9007032 0.1654791 -0.1017262 0.1529585 3.2666817 18 Te 3.0382733 -0.5839488 -0.0397789 -0.5738494 3.9007032 0.1654791 0.1017262 0.1529585 3.2666817 19 Te 3.0382733 0.5839488 -0.0397789 0.5738494 3.9007032 -0.1654791 0.1017262 -0.1529585 3.2666817 20 Te 3.0382733 -0.5839488 0.0397789 -0.5738494 3.9007032 -0.1654791 -0.1017262 -0.1529585 3.2666817 21 Te 3.0382733 0.5839488 0.0397789 0.5738494 3.9007032 0.1654791 -0.1017262 0.1529585 3.2666817 22 Te 3.0382733 0.5839488 -0.0397789 0.5738494 3.9007032 -0.1654791 0.1017262 -0.1529585 3.2666817 23 Te 3.0382733 -0.5839488 -0.0397789 -0.5738494 3.9007032 0.1654791 0.1017262 0.1529585 3.2666817 24 Te 3.0382733 -0.5839488 0.0397789 -0.5738494 3.9007032 -0.1654791 -0.1017262 -0.1529585 3.2666817 25 Cl -0.6203981 -0.0225718 -0.1652528 -0.0386975 -2.1443971 0.2177511 -0.0830221 0.1977157 -1.2280106 26 Cl -1.5380312 0.2029269 -0.0516687 0.1935228 -0.8935961 -0.0083415 0.0796183 -0.0602941 -0.6689680 27 Cl -0.6203981 0.0225718 -0.1652528 0.0386975 -2.1443971 -0.2177511 -0.0830221 -0.1977157 -1.2280106 28 Cl -1.5380312 0.2029269 0.0516687 0.1935228 -0.8935961 0.0083415 -0.0796183 0.0602941 -0.6689680 29 Cl -0.6203981 0.0225718 0.1652528 0.0386975 -2.1443971 0.2177511 0.0830221 0.1977157 -1.2280106 30 Cl -0.6203981 -0.0225718 0.1652528 -0.0386975 -2.1443971 -0.2177511 0.0830221 -0.1977157 -1.2280106 31 Cl -0.6203981 -0.0225718 0.1652528 -0.0386975 -2.1443971 -0.2177511 0.0830221 -0.1977157 -1.2280106 32 Cl -1.5380312 -0.2029269 -0.0516687 -0.1935228 -0.8935961 0.0083415 0.0796183 0.0602941 -0.6689680 33 Cl -0.6203981 -0.0225718 -0.1652528 -0.0386975 -2.1443971 0.2177511 -0.0830221 0.1977157 -1.2280106 34 Cl -0.6203981 0.0225718 0.1652528 0.0386975 -2.1443971 0.2177511 0.0830221 0.1977157 -1.2280106 35 Cl -1.5380312 0.2029269 -0.0516687 0.1935228 -0.8935961 -0.0083415 0.0796183 -0.0602941 -0.6689680 36 Cl -1.5380312 -0.2029269 0.0516687 -0.1935228 -0.8935961 -0.0083415 -0.0796183 -0.0602941 -0.6689680 37 Cl -0.6203981 0.0225718 -0.1652528 0.0386975 -2.1443971 -0.2177511 -0.0830221 -0.1977157 -1.2280106 38 Cl -1.5380312 -0.2029269 0.0516687 -0.1935228 -0.8935961 -0.0083415 -0.0796183 -0.0602941 -0.6689680 39 Cl -1.5380312 -0.2029269 -0.0516687 -0.1935228 -0.8935961 0.0083415 0.0796183 0.0602941 -0.6689680 40 Cl -1.5380312 0.2029269 0.0516687 0.1935228 -0.8935961 0.0083415 -0.0796183 0.0602941 -0.6689680 41 O -1.8851947 0.9642500 0.2179893 0.5001233 -2.7474105 0.2234716 0.3412817 -0.0926365 -1.3073634 42 O -1.4193750 0.2764056 -0.0553073 0.1153767 -1.1581108 0.1276798 0.2469752 -0.1541931 -2.6728182 43 O -2.2642633 -0.6071647 -0.2652939 -0.2321029 -0.9232542 -0.0029832 -0.6366738 -0.2721004 -1.8374322 44 O -1.8851947 -0.9642500 0.2179893 -0.5001233 -2.7474105 -0.2234716 0.3412817 0.0926365 -1.3073634 45 O -2.2642633 -0.6071647 -0.2652939 -0.2321029 -0.9232542 -0.0029832 -0.6366738 -0.2721004 -1.8374322 46 O -2.2642633 -0.6071647 0.2652939 -0.2321029 -0.9232542 0.0029832 0.6366738 0.2721004 -1.8374322 47 O -1.4193750 -0.2764056 -0.0553073 -0.1153767 -1.1581108 -0.1276798 0.2469752 0.1541931 -2.6728182 48 O -1.8851947 0.9642500 -0.2179893 0.5001233 -2.7474105 -0.2234716 -0.3412817 0.0926365 -1.3073634 49 O -2.2642633 -0.6071647 0.2652939 -0.2321029 -0.9232542 0.0029832 0.6366738 0.2721004 -1.8374322 50 O -2.2642633 0.6071647 0.2652939 0.2321029 -0.9232542 -0.0029832 0.6366738 -0.2721004 -1.8374322 51 O -1.4193750 0.2764056 0.0553073 0.1153767 -1.1581108 -0.1276798 -0.2469752 0.1541931 -2.6728182 52 O -1.4193750 0.2764056 0.0553073 0.1153767 -1.1581108 -0.1276798 -0.2469752 0.1541931 -2.6728182 53 O -1.8851947 -0.9642500 0.2179893 -0.5001233 -2.7474105 -0.2234716 0.3412817 0.0926365 -1.3073634 54 O -2.2642633 0.6071647 -0.2652939 0.2321029 -0.9232542 0.0029832 -0.6366738 0.2721004 -1.8374322 55 O -1.4193750 0.2764056 -0.0553073 0.1153767 -1.1581108 0.1276798 0.2469752 -0.1541931 -2.6728182 56 O -1.8851947 -0.9642500 -0.2179893 -0.5001233 -2.7474105 0.2234716 -0.3412817 -0.0926365 -1.3073634 57 O -2.2642633 0.6071647 -0.2652939 0.2321029 -0.9232542 0.0029832 -0.6366738 0.2721004 -1.8374322 58 O -2.2642633 0.6071647 0.2652939 0.2321029 -0.9232542 -0.0029832 0.6366738 -0.2721004 -1.8374322 59 O -1.8851947 0.9642500 0.2179893 0.5001233 -2.7474105 0.2234716 0.3412817 -0.0926365 -1.3073634 60 O -1.8851947 -0.9642500 -0.2179893 -0.5001233 -2.7474105 0.2234716 -0.3412817 -0.0926365 -1.3073634 61 O -1.8851947 0.9642500 -0.2179893 0.5001233 -2.7474105 -0.2234716 -0.3412817 0.0926365 -1.3073634 62 O -1.4193750 -0.2764056 0.0553073 -0.1153767 -1.1581108 0.1276798 -0.2469752 -0.1541931 -2.6728182 63 O -1.4193750 -0.2764056 0.0553073 -0.1153767 -1.1581108 0.1276798 -0.2469752 -0.1541931 -2.6728182 64 O -1.4193750 -0.2764056 -0.0553073 -0.1153767 -1.1581108 -0.1276798 0.2469752 0.1541931 -2.6728182 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 509 eigenvectors found. (1) Complementary block size: 31 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 15), data: (1024, 31) @ (31, 15) |-- (524, 509), data: False |-- (524, 13), data: (524, 28) @ (28, 13) |-- (274, 260), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 260), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 2.198 Solver_block: 200 / 960 - Time: 2.295 Solver_block: 300 / 960 - Time: 2.333 Solver_block: 400 / 960 - Time: 2.053 Solver_block: 500 / 960 - Time: 1.804 Solver_block: 600 / 960 - Time: 1.495 Solver_block: 700 / 960 - Time: 2.098 Solver_block: 800 / 960 - Time: 2.590 Solver_block: 900 / 960 - Time: 1.541 Solver_block: 960 / 960 - Time: 0.923 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 20.593 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 260 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 509 eigenvectors found. (1) Complementary block size: 31 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 236 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 258), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 15), data: (1024, 31) @ (31, 15) |-- (524, 509), data: False |-- (524, 13), data: (524, 28) @ (28, 13) |-- (274, 260), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 14), data: (524, 30) @ (30, 14) |-- (274, 260), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:16:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:16:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pccn (56) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.452268699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.436414570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.574709410000000 Atomic positions (fractional): 1 Zn 0.23911924270512 0.47352418585734 0.89538936373766 65.380 2 Zn 0.00293789466354 0.38922037986780 0.65927595786582 65.380 3 Zn 0.76088075729488 0.97352418585734 0.60461063626234 65.380 4 Zn 0.26088075729488 0.02647581414266 0.89538936373766 65.380 5 Zn 0.99706210533646 0.88922037986781 0.84072404213418 65.380 6 Zn 0.99706210533646 0.61077962013219 0.34072404213418 65.380 7 Zn 0.73911924270512 0.97352418585734 0.10461063626234 65.380 8 Zn 0.49706210533646 0.11077962013220 0.65927595786582 65.380 9 Zn 0.26088075729488 0.47352418585734 0.39538936373766 65.380 10 Zn 0.50293789466354 0.61077962013219 0.84072404213418 65.380 11 Zn 0.49706210533646 0.38922037986780 0.15927595786582 65.380 12 Zn 0.76088075729488 0.52647581414266 0.10461063626234 65.380 13 Zn 0.23911924270512 0.02647581414266 0.39538936373766 65.380 14 Zn 0.73911924270512 0.52647581414266 0.60461063626234 65.380 15 Zn 0.50293789466354 0.88922037986781 0.34072404213418 65.380 16 Zn 0.00293789466354 0.11077962013220 0.15927595786582 65.380 17 Te 0.97423609608337 0.90058130705726 0.29832758567284 127.600 18 Te 0.52576390391663 0.90058130705726 0.79832758567284 127.600 19 Te 0.47423609608337 0.40058130705726 0.70167241432716 127.600 20 Te 0.02576390391663 0.40058130705726 0.20167241432716 127.600 21 Te 0.02576390391663 0.09941869294274 0.70167241432716 127.600 22 Te 0.52576390391663 0.59941869294274 0.29832758567284 127.600 23 Te 0.47423609608337 0.09941869294274 0.20167241432716 127.600 24 Te 0.97423609608337 0.59941869294274 0.79832758567284 127.600 25 Cl 0.07605267120130 0.21448617356387 0.33552832059865 35.453 26 Cl 0.20640905818613 0.62147491950242 0.42132439449855 35.453 27 Cl 0.92394732879870 0.71448617356387 0.16447167940135 35.453 28 Cl 0.29359094181387 0.87852508049758 0.42132439449855 35.453 29 Cl 0.42394732879870 0.21448617356387 0.83552832059865 35.453 30 Cl 0.57605267120130 0.71448617356387 0.66447167940135 35.453 31 Cl 0.42394732879870 0.28551382643613 0.33552832059865 35.453 32 Cl 0.79359094181387 0.12147491950242 0.07867560550145 35.453 33 Cl 0.92394732879870 0.78551382643613 0.66447167940135 35.453 34 Cl 0.57605267120130 0.78551382643613 0.16447167940135 35.453 35 Cl 0.79359094181387 0.37852508049758 0.57867560550145 35.453 36 Cl 0.70640905818613 0.37852508049758 0.07867560550145 35.453 37 Cl 0.07605267120130 0.28551382643613 0.83552832059865 35.453 38 Cl 0.29359094181387 0.62147491950242 0.92132439449855 35.453 39 Cl 0.20640905818613 0.87852508049758 0.92132439449855 35.453 40 Cl 0.70640905818613 0.12147491950242 0.57867560550145 35.453 41 O 0.55713119695784 0.98782294109721 0.18974100578765 15.999 42 O 0.41537215338263 0.41637136725100 0.93628363836259 15.999 43 O 0.30869121686804 0.05964959650367 0.14106660431796 15.999 44 O 0.44286880304216 0.48782294109721 0.31025899421235 15.999 45 O 0.69130878313196 0.94035040349633 0.85893339568203 15.999 46 O 0.80869121686804 0.55964959650367 0.85893339568203 15.999 47 O 0.58462784661737 0.91637136725100 0.56371636163741 15.999 48 O 0.05713119695784 0.48782294109721 0.81025899421235 15.999 49 O 0.19130878313196 0.44035040349633 0.14106660431796 15.999 50 O 0.80869121686804 0.94035040349633 0.35893339568203 15.999 51 O 0.91537215338263 0.91637136725100 0.06371636163741 15.999 52 O 0.08462784661737 0.08362863274900 0.93628363836259 15.999 53 O 0.55713119695784 0.51217705890279 0.68974100578765 15.999 54 O 0.69130878313196 0.55964959650367 0.35893339568203 15.999 55 O 0.58462784661737 0.58362863274900 0.06371636163741 15.999 56 O 0.05713119695784 0.01217705890279 0.31025899421235 15.999 57 O 0.30869121686804 0.44035040349633 0.64106660431797 15.999 58 O 0.19130878313196 0.05964959650367 0.64106660431797 15.999 59 O 0.44286880304216 0.01217705890279 0.81025899421235 15.999 60 O 0.94286880304216 0.98782294109721 0.68974100578765 15.999 61 O 0.94286880304216 0.51217705890279 0.18974100578765 15.999 62 O 0.08462784661737 0.41637136725100 0.43628363836259 15.999 63 O 0.91537215338263 0.58362863274900 0.56371636163741 15.999 64 O 0.41537215338263 0.08362863274900 0.43628363836259 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.452268699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.436414570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.149418819999999 Atomic positions (fractional): 1 Zn 0.23911924270512 0.47352418585734 0.44769468186883 65.380 > 1 2 Zn 0.23911924270512 0.47352418585734 0.94769468186883 65.380 > 1 3 Zn 0.00293789466354 0.38922037986780 0.32963797893291 65.380 > 3 4 Zn 0.00293789466354 0.38922037986780 0.82963797893291 65.380 > 3 5 Zn 0.76088075729488 0.97352418585734 0.30230531813117 65.380 > 5 6 Zn 0.76088075729488 0.97352418585734 0.80230531813117 65.380 > 5 7 Zn 0.26088075729488 0.02647581414266 0.44769468186883 65.380 > 7 8 Zn 0.26088075729488 0.02647581414266 0.94769468186883 65.380 > 7 9 Zn 0.99706210533646 0.88922037986781 0.42036202106709 65.380 > 9 10 Zn 0.99706210533646 0.88922037986781 0.92036202106709 65.380 > 9 11 Zn 0.99706210533646 0.61077962013219 0.17036202106709 65.380 > 11 12 Zn 0.99706210533646 0.61077962013219 0.67036202106709 65.380 > 11 13 Zn 0.73911924270512 0.97352418585734 0.05230531813117 65.380 > 13 14 Zn 0.73911924270512 0.97352418585734 0.55230531813117 65.380 > 13 15 Zn 0.49706210533646 0.11077962013220 0.32963797893291 65.380 > 15 16 Zn 0.49706210533646 0.11077962013220 0.82963797893291 65.380 > 15 17 Zn 0.26088075729488 0.47352418585734 0.19769468186883 65.380 > 17 18 Zn 0.26088075729488 0.47352418585734 0.69769468186883 65.380 > 17 19 Zn 0.50293789466354 0.61077962013219 0.42036202106709 65.380 > 19 20 Zn 0.50293789466354 0.61077962013219 0.92036202106709 65.380 > 19 21 Zn 0.49706210533646 0.38922037986780 0.07963797893291 65.380 > 21 22 Zn 0.49706210533646 0.38922037986780 0.57963797893291 65.380 > 21 23 Zn 0.76088075729488 0.52647581414266 0.05230531813117 65.380 > 23 24 Zn 0.76088075729488 0.52647581414266 0.55230531813117 65.380 > 23 25 Zn 0.23911924270512 0.02647581414266 0.19769468186883 65.380 > 25 26 Zn 0.23911924270512 0.02647581414266 0.69769468186883 65.380 > 25 27 Zn 0.73911924270512 0.52647581414266 0.30230531813117 65.380 > 27 28 Zn 0.73911924270512 0.52647581414266 0.80230531813117 65.380 > 27 29 Zn 0.50293789466354 0.88922037986781 0.17036202106709 65.380 > 29 30 Zn 0.50293789466354 0.88922037986781 0.67036202106709 65.380 > 29 31 Zn 0.00293789466354 0.11077962013220 0.07963797893291 65.380 > 31 32 Zn 0.00293789466354 0.11077962013220 0.57963797893291 65.380 > 31 33 Te 0.97423609608337 0.90058130705726 0.14916379283642 127.600 > 33 34 Te 0.97423609608337 0.90058130705726 0.64916379283642 127.600 > 33 35 Te 0.52576390391663 0.90058130705726 0.39916379283642 127.600 > 35 36 Te 0.52576390391663 0.90058130705726 0.89916379283642 127.600 > 35 37 Te 0.47423609608337 0.40058130705726 0.35083620716358 127.600 > 37 38 Te 0.47423609608337 0.40058130705726 0.85083620716358 127.600 > 37 39 Te 0.02576390391663 0.40058130705726 0.10083620716358 127.600 > 39 40 Te 0.02576390391663 0.40058130705726 0.60083620716358 127.600 > 39 41 Te 0.02576390391663 0.09941869294274 0.35083620716358 127.600 > 41 42 Te 0.02576390391663 0.09941869294274 0.85083620716358 127.600 > 41 43 Te 0.52576390391663 0.59941869294274 0.14916379283642 127.600 > 43 44 Te 0.52576390391663 0.59941869294274 0.64916379283642 127.600 > 43 45 Te 0.47423609608337 0.09941869294274 0.10083620716358 127.600 > 45 46 Te 0.47423609608337 0.09941869294274 0.60083620716358 127.600 > 45 47 Te 0.97423609608337 0.59941869294274 0.39916379283642 127.600 > 47 48 Te 0.97423609608337 0.59941869294274 0.89916379283642 127.600 > 47 49 Cl 0.07605267120130 0.21448617356387 0.16776416029933 35.453 > 49 50 Cl 0.07605267120130 0.21448617356387 0.66776416029933 35.453 > 49 51 Cl 0.20640905818613 0.62147491950242 0.21066219724927 35.453 > 51 52 Cl 0.20640905818613 0.62147491950242 0.71066219724927 35.453 > 51 53 Cl 0.92394732879870 0.71448617356387 0.08223583970067 35.453 > 53 54 Cl 0.92394732879870 0.71448617356387 0.58223583970067 35.453 > 53 55 Cl 0.29359094181387 0.87852508049758 0.21066219724927 35.453 > 55 56 Cl 0.29359094181387 0.87852508049758 0.71066219724927 35.453 > 55 57 Cl 0.42394732879870 0.21448617356387 0.41776416029933 35.453 > 57 58 Cl 0.42394732879870 0.21448617356387 0.91776416029933 35.453 > 57 59 Cl 0.57605267120130 0.71448617356387 0.33223583970067 35.453 > 59 60 Cl 0.57605267120130 0.71448617356387 0.83223583970067 35.453 > 59 61 Cl 0.42394732879870 0.28551382643613 0.16776416029933 35.453 > 61 62 Cl 0.42394732879870 0.28551382643613 0.66776416029933 35.453 > 61 63 Cl 0.79359094181387 0.12147491950242 0.03933780275073 35.453 > 63 64 Cl 0.79359094181387 0.12147491950242 0.53933780275073 35.453 > 63 65 Cl 0.92394732879870 0.78551382643613 0.33223583970067 35.453 > 65 66 Cl 0.92394732879870 0.78551382643613 0.83223583970067 35.453 > 65 67 Cl 0.57605267120130 0.78551382643613 0.08223583970067 35.453 > 67 68 Cl 0.57605267120130 0.78551382643613 0.58223583970067 35.453 > 67 69 Cl 0.79359094181387 0.37852508049758 0.28933780275073 35.453 > 69 70 Cl 0.79359094181387 0.37852508049758 0.78933780275073 35.453 > 69 71 Cl 0.70640905818613 0.37852508049758 0.03933780275073 35.453 > 71 72 Cl 0.70640905818613 0.37852508049758 0.53933780275073 35.453 > 71 73 Cl 0.07605267120130 0.28551382643613 0.41776416029933 35.453 > 73 74 Cl 0.07605267120130 0.28551382643613 0.91776416029933 35.453 > 73 75 Cl 0.29359094181387 0.62147491950242 0.46066219724927 35.453 > 75 76 Cl 0.29359094181387 0.62147491950242 0.96066219724927 35.453 > 75 77 Cl 0.20640905818613 0.87852508049758 0.46066219724927 35.453 > 77 78 Cl 0.20640905818613 0.87852508049758 0.96066219724927 35.453 > 77 79 Cl 0.70640905818613 0.12147491950242 0.28933780275073 35.453 > 79 80 Cl 0.70640905818613 0.12147491950242 0.78933780275073 35.453 > 79 81 O 0.55713119695784 0.98782294109721 0.09487050289383 15.999 > 81 82 O 0.55713119695784 0.98782294109721 0.59487050289383 15.999 > 81 83 O 0.41537215338263 0.41637136725100 0.46814181918129 15.999 > 83 84 O 0.41537215338263 0.41637136725100 0.96814181918129 15.999 > 83 85 O 0.30869121686804 0.05964959650367 0.07053330215898 15.999 > 85 86 O 0.30869121686804 0.05964959650367 0.57053330215898 15.999 > 85 87 O 0.44286880304216 0.48782294109721 0.15512949710617 15.999 > 87 88 O 0.44286880304216 0.48782294109721 0.65512949710617 15.999 > 87 89 O 0.69130878313196 0.94035040349633 0.42946669784102 15.999 > 89 90 O 0.69130878313196 0.94035040349633 0.92946669784102 15.999 > 89 91 O 0.80869121686804 0.55964959650367 0.42946669784102 15.999 > 91 92 O 0.80869121686804 0.55964959650367 0.92946669784102 15.999 > 91 93 O 0.58462784661737 0.91637136725100 0.28185818081871 15.999 > 93 94 O 0.58462784661737 0.91637136725100 0.78185818081871 15.999 > 93 95 O 0.05713119695784 0.48782294109721 0.40512949710617 15.999 > 95 96 O 0.05713119695784 0.48782294109721 0.90512949710617 15.999 > 95 97 O 0.19130878313196 0.44035040349633 0.07053330215898 15.999 > 97 98 O 0.19130878313196 0.44035040349633 0.57053330215898 15.999 > 97 99 O 0.80869121686804 0.94035040349633 0.17946669784102 15.999 > 99 100 O 0.80869121686804 0.94035040349633 0.67946669784102 15.999 > 99 101 O 0.91537215338263 0.91637136725100 0.03185818081871 15.999 > 101 102 O 0.91537215338263 0.91637136725100 0.53185818081871 15.999 > 101 103 O 0.08462784661737 0.08362863274900 0.46814181918129 15.999 > 103 104 O 0.08462784661737 0.08362863274900 0.96814181918129 15.999 > 103 105 O 0.55713119695784 0.51217705890279 0.34487050289383 15.999 > 105 106 O 0.55713119695784 0.51217705890279 0.84487050289383 15.999 > 105 107 O 0.69130878313196 0.55964959650367 0.17946669784102 15.999 > 107 108 O 0.69130878313196 0.55964959650367 0.67946669784102 15.999 > 107 109 O 0.58462784661737 0.58362863274900 0.03185818081871 15.999 > 109 110 O 0.58462784661737 0.58362863274900 0.53185818081871 15.999 > 109 111 O 0.05713119695784 0.01217705890279 0.15512949710617 15.999 > 111 112 O 0.05713119695784 0.01217705890279 0.65512949710617 15.999 > 111 113 O 0.30869121686804 0.44035040349633 0.32053330215898 15.999 > 113 114 O 0.30869121686804 0.44035040349633 0.82053330215898 15.999 > 113 115 O 0.19130878313196 0.05964959650367 0.32053330215898 15.999 > 115 116 O 0.19130878313196 0.05964959650367 0.82053330215898 15.999 > 115 117 O 0.44286880304216 0.01217705890279 0.40512949710617 15.999 > 117 118 O 0.44286880304216 0.01217705890279 0.90512949710617 15.999 > 117 119 O 0.94286880304216 0.98782294109721 0.34487050289383 15.999 > 119 120 O 0.94286880304216 0.98782294109721 0.84487050289383 15.999 > 119 121 O 0.94286880304216 0.51217705890279 0.09487050289383 15.999 > 121 122 O 0.94286880304216 0.51217705890279 0.59487050289383 15.999 > 121 123 O 0.08462784661737 0.41637136725100 0.21814181918129 15.999 > 123 124 O 0.08462784661737 0.41637136725100 0.71814181918129 15.999 > 123 125 O 0.91537215338263 0.58362863274900 0.28185818081871 15.999 > 125 126 O 0.91537215338263 0.58362863274900 0.78185818081871 15.999 > 125 127 O 0.41537215338263 0.08362863274900 0.21814181918129 15.999 > 127 128 O 0.41537215338263 0.08362863274900 0.71814181918129 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6055844 0.0000000 0.0000000 0.0000000 3.8532326 0.0000000 0.0000000 0.0000000 3.6120995 -------------------------- Born effective charges -------------------------- 1 Zn 2.7504684 0.0792228 -0.4850746 -0.2136298 1.8655016 -0.0690805 -0.2347435 0.0148865 2.1726162 2 Zn 1.9385204 0.0070530 0.0976398 -0.1848732 2.1005639 -0.1163857 -0.0325348 -0.1909535 2.2752944 3 Zn 2.7504684 -0.0792228 -0.4850746 0.2136298 1.8655016 0.0690805 -0.2347435 -0.0148865 2.1726162 4 Zn 2.7504684 0.0792228 0.4850746 -0.2136298 1.8655016 0.0690805 0.2347435 -0.0148865 2.1726162 5 Zn 1.9385204 -0.0070530 0.0976398 0.1848732 2.1005639 0.1163857 -0.0325348 0.1909535 2.2752944 6 Zn 1.9385204 0.0070530 0.0976398 -0.1848732 2.1005639 -0.1163857 -0.0325348 -0.1909535 2.2752944 7 Zn 2.7504684 0.0792228 0.4850746 -0.2136298 1.8655016 0.0690805 0.2347435 -0.0148865 2.1726162 8 Zn 1.9385204 0.0070530 -0.0976398 -0.1848732 2.1005639 0.1163857 0.0325348 0.1909535 2.2752944 9 Zn 2.7504684 -0.0792228 0.4850746 0.2136298 1.8655016 -0.0690805 0.2347435 0.0148865 2.1726162 10 Zn 1.9385204 -0.0070530 -0.0976398 0.1848732 2.1005639 -0.1163857 0.0325348 -0.1909535 2.2752944 11 Zn 1.9385204 -0.0070530 -0.0976398 0.1848732 2.1005639 -0.1163857 0.0325348 -0.1909535 2.2752944 12 Zn 2.7504684 0.0792228 -0.4850746 -0.2136298 1.8655016 -0.0690805 -0.2347435 0.0148865 2.1726162 13 Zn 2.7504684 -0.0792228 -0.4850746 0.2136298 1.8655016 0.0690805 -0.2347435 -0.0148865 2.1726162 14 Zn 2.7504684 -0.0792228 0.4850746 0.2136298 1.8655016 -0.0690805 0.2347435 0.0148865 2.1726162 15 Zn 1.9385204 0.0070530 -0.0976398 -0.1848732 2.1005639 0.1163857 0.0325348 0.1909535 2.2752944 16 Zn 1.9385204 -0.0070530 0.0976398 0.1848732 2.1005639 0.1163857 -0.0325348 0.1909535 2.2752944 17 Te 3.0382733 0.5839488 0.0397789 0.5738494 3.9007032 0.1654791 -0.1017262 0.1529585 3.2666817 18 Te 3.0382733 -0.5839488 -0.0397789 -0.5738494 3.9007032 0.1654791 0.1017262 0.1529585 3.2666817 19 Te 3.0382733 0.5839488 -0.0397789 0.5738494 3.9007032 -0.1654791 0.1017262 -0.1529585 3.2666817 20 Te 3.0382733 -0.5839488 0.0397789 -0.5738494 3.9007032 -0.1654791 -0.1017262 -0.1529585 3.2666817 21 Te 3.0382733 0.5839488 0.0397789 0.5738494 3.9007032 0.1654791 -0.1017262 0.1529585 3.2666817 22 Te 3.0382733 0.5839488 -0.0397789 0.5738494 3.9007032 -0.1654791 0.1017262 -0.1529585 3.2666817 23 Te 3.0382733 -0.5839488 -0.0397789 -0.5738494 3.9007032 0.1654791 0.1017262 0.1529585 3.2666817 24 Te 3.0382733 -0.5839488 0.0397789 -0.5738494 3.9007032 -0.1654791 -0.1017262 -0.1529585 3.2666817 25 Cl -0.6203981 -0.0225718 -0.1652528 -0.0386975 -2.1443971 0.2177511 -0.0830221 0.1977157 -1.2280106 26 Cl -1.5380312 0.2029269 -0.0516687 0.1935228 -0.8935961 -0.0083415 0.0796183 -0.0602941 -0.6689680 27 Cl -0.6203981 0.0225718 -0.1652528 0.0386975 -2.1443971 -0.2177511 -0.0830221 -0.1977157 -1.2280106 28 Cl -1.5380312 0.2029269 0.0516687 0.1935228 -0.8935961 0.0083415 -0.0796183 0.0602941 -0.6689680 29 Cl -0.6203981 0.0225718 0.1652528 0.0386975 -2.1443971 0.2177511 0.0830221 0.1977157 -1.2280106 30 Cl -0.6203981 -0.0225718 0.1652528 -0.0386975 -2.1443971 -0.2177511 0.0830221 -0.1977157 -1.2280106 31 Cl -0.6203981 -0.0225718 0.1652528 -0.0386975 -2.1443971 -0.2177511 0.0830221 -0.1977157 -1.2280106 32 Cl -1.5380312 -0.2029269 -0.0516687 -0.1935228 -0.8935961 0.0083415 0.0796183 0.0602941 -0.6689680 33 Cl -0.6203981 -0.0225718 -0.1652528 -0.0386975 -2.1443971 0.2177511 -0.0830221 0.1977157 -1.2280106 34 Cl -0.6203981 0.0225718 0.1652528 0.0386975 -2.1443971 0.2177511 0.0830221 0.1977157 -1.2280106 35 Cl -1.5380312 0.2029269 -0.0516687 0.1935228 -0.8935961 -0.0083415 0.0796183 -0.0602941 -0.6689680 36 Cl -1.5380312 -0.2029269 0.0516687 -0.1935228 -0.8935961 -0.0083415 -0.0796183 -0.0602941 -0.6689680 37 Cl -0.6203981 0.0225718 -0.1652528 0.0386975 -2.1443971 -0.2177511 -0.0830221 -0.1977157 -1.2280106 38 Cl -1.5380312 -0.2029269 0.0516687 -0.1935228 -0.8935961 -0.0083415 -0.0796183 -0.0602941 -0.6689680 39 Cl -1.5380312 -0.2029269 -0.0516687 -0.1935228 -0.8935961 0.0083415 0.0796183 0.0602941 -0.6689680 40 Cl -1.5380312 0.2029269 0.0516687 0.1935228 -0.8935961 0.0083415 -0.0796183 0.0602941 -0.6689680 41 O -1.8851947 0.9642500 0.2179893 0.5001233 -2.7474105 0.2234716 0.3412817 -0.0926365 -1.3073634 42 O -1.4193750 0.2764056 -0.0553073 0.1153767 -1.1581108 0.1276798 0.2469752 -0.1541931 -2.6728182 43 O -2.2642633 -0.6071647 -0.2652939 -0.2321029 -0.9232542 -0.0029832 -0.6366738 -0.2721004 -1.8374322 44 O -1.8851947 -0.9642500 0.2179893 -0.5001233 -2.7474105 -0.2234716 0.3412817 0.0926365 -1.3073634 45 O -2.2642633 -0.6071647 -0.2652939 -0.2321029 -0.9232542 -0.0029832 -0.6366738 -0.2721004 -1.8374322 46 O -2.2642633 -0.6071647 0.2652939 -0.2321029 -0.9232542 0.0029832 0.6366738 0.2721004 -1.8374322 47 O -1.4193750 -0.2764056 -0.0553073 -0.1153767 -1.1581108 -0.1276798 0.2469752 0.1541931 -2.6728182 48 O -1.8851947 0.9642500 -0.2179893 0.5001233 -2.7474105 -0.2234716 -0.3412817 0.0926365 -1.3073634 49 O -2.2642633 -0.6071647 0.2652939 -0.2321029 -0.9232542 0.0029832 0.6366738 0.2721004 -1.8374322 50 O -2.2642633 0.6071647 0.2652939 0.2321029 -0.9232542 -0.0029832 0.6366738 -0.2721004 -1.8374322 51 O -1.4193750 0.2764056 0.0553073 0.1153767 -1.1581108 -0.1276798 -0.2469752 0.1541931 -2.6728182 52 O -1.4193750 0.2764056 0.0553073 0.1153767 -1.1581108 -0.1276798 -0.2469752 0.1541931 -2.6728182 53 O -1.8851947 -0.9642500 0.2179893 -0.5001233 -2.7474105 -0.2234716 0.3412817 0.0926365 -1.3073634 54 O -2.2642633 0.6071647 -0.2652939 0.2321029 -0.9232542 0.0029832 -0.6366738 0.2721004 -1.8374322 55 O -1.4193750 0.2764056 -0.0553073 0.1153767 -1.1581108 0.1276798 0.2469752 -0.1541931 -2.6728182 56 O -1.8851947 -0.9642500 -0.2179893 -0.5001233 -2.7474105 0.2234716 -0.3412817 -0.0926365 -1.3073634 57 O -2.2642633 0.6071647 -0.2652939 0.2321029 -0.9232542 0.0029832 -0.6366738 0.2721004 -1.8374322 58 O -2.2642633 0.6071647 0.2652939 0.2321029 -0.9232542 -0.0029832 0.6366738 -0.2721004 -1.8374322 59 O -1.8851947 0.9642500 0.2179893 0.5001233 -2.7474105 0.2234716 0.3412817 -0.0926365 -1.3073634 60 O -1.8851947 -0.9642500 -0.2179893 -0.5001233 -2.7474105 0.2234716 -0.3412817 -0.0926365 -1.3073634 61 O -1.8851947 0.9642500 -0.2179893 0.5001233 -2.7474105 -0.2234716 -0.3412817 0.0926365 -1.3073634 62 O -1.4193750 -0.2764056 0.0553073 -0.1153767 -1.1581108 0.1276798 -0.2469752 -0.1541931 -2.6728182 63 O -1.4193750 -0.2764056 0.0553073 -0.1153767 -1.1581108 0.1276798 -0.2469752 -0.1541931 -2.6728182 64 O -1.4193750 -0.2764056 -0.0553073 -0.1153767 -1.1581108 -0.1276798 0.2469752 0.1541931 -2.6728182 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 83, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 13:17:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:17:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pccn (56) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.452268699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.436414570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.574709410000000 Atomic positions (fractional): 1 Zn 0.23911924270512 0.47352418585734 0.89538936373766 65.380 2 Zn 0.00293789466354 0.38922037986780 0.65927595786582 65.380 3 Zn 0.76088075729488 0.97352418585734 0.60461063626234 65.380 4 Zn 0.26088075729488 0.02647581414266 0.89538936373766 65.380 5 Zn 0.99706210533646 0.88922037986781 0.84072404213418 65.380 6 Zn 0.99706210533646 0.61077962013219 0.34072404213418 65.380 7 Zn 0.73911924270512 0.97352418585734 0.10461063626234 65.380 8 Zn 0.49706210533646 0.11077962013220 0.65927595786582 65.380 9 Zn 0.26088075729488 0.47352418585734 0.39538936373766 65.380 10 Zn 0.50293789466354 0.61077962013219 0.84072404213418 65.380 11 Zn 0.49706210533646 0.38922037986780 0.15927595786582 65.380 12 Zn 0.76088075729488 0.52647581414266 0.10461063626234 65.380 13 Zn 0.23911924270512 0.02647581414266 0.39538936373766 65.380 14 Zn 0.73911924270512 0.52647581414266 0.60461063626234 65.380 15 Zn 0.50293789466354 0.88922037986781 0.34072404213418 65.380 16 Zn 0.00293789466354 0.11077962013220 0.15927595786582 65.380 17 Te 0.97423609608337 0.90058130705726 0.29832758567284 127.600 18 Te 0.52576390391663 0.90058130705726 0.79832758567284 127.600 19 Te 0.47423609608337 0.40058130705726 0.70167241432716 127.600 20 Te 0.02576390391663 0.40058130705726 0.20167241432716 127.600 21 Te 0.02576390391663 0.09941869294274 0.70167241432716 127.600 22 Te 0.52576390391663 0.59941869294274 0.29832758567284 127.600 23 Te 0.47423609608337 0.09941869294274 0.20167241432716 127.600 24 Te 0.97423609608337 0.59941869294274 0.79832758567284 127.600 25 Cl 0.07605267120130 0.21448617356387 0.33552832059865 35.453 26 Cl 0.20640905818613 0.62147491950242 0.42132439449855 35.453 27 Cl 0.92394732879870 0.71448617356387 0.16447167940135 35.453 28 Cl 0.29359094181387 0.87852508049758 0.42132439449855 35.453 29 Cl 0.42394732879870 0.21448617356387 0.83552832059865 35.453 30 Cl 0.57605267120130 0.71448617356387 0.66447167940135 35.453 31 Cl 0.42394732879870 0.28551382643613 0.33552832059865 35.453 32 Cl 0.79359094181387 0.12147491950242 0.07867560550145 35.453 33 Cl 0.92394732879870 0.78551382643613 0.66447167940135 35.453 34 Cl 0.57605267120130 0.78551382643613 0.16447167940135 35.453 35 Cl 0.79359094181387 0.37852508049758 0.57867560550145 35.453 36 Cl 0.70640905818613 0.37852508049758 0.07867560550145 35.453 37 Cl 0.07605267120130 0.28551382643613 0.83552832059865 35.453 38 Cl 0.29359094181387 0.62147491950242 0.92132439449855 35.453 39 Cl 0.20640905818613 0.87852508049758 0.92132439449855 35.453 40 Cl 0.70640905818613 0.12147491950242 0.57867560550145 35.453 41 O 0.55713119695784 0.98782294109721 0.18974100578765 15.999 42 O 0.41537215338263 0.41637136725100 0.93628363836259 15.999 43 O 0.30869121686804 0.05964959650367 0.14106660431796 15.999 44 O 0.44286880304216 0.48782294109721 0.31025899421235 15.999 45 O 0.69130878313196 0.94035040349633 0.85893339568203 15.999 46 O 0.80869121686804 0.55964959650367 0.85893339568203 15.999 47 O 0.58462784661737 0.91637136725100 0.56371636163741 15.999 48 O 0.05713119695784 0.48782294109721 0.81025899421235 15.999 49 O 0.19130878313196 0.44035040349633 0.14106660431796 15.999 50 O 0.80869121686804 0.94035040349633 0.35893339568203 15.999 51 O 0.91537215338263 0.91637136725100 0.06371636163741 15.999 52 O 0.08462784661737 0.08362863274900 0.93628363836259 15.999 53 O 0.55713119695784 0.51217705890279 0.68974100578765 15.999 54 O 0.69130878313196 0.55964959650367 0.35893339568203 15.999 55 O 0.58462784661737 0.58362863274900 0.06371636163741 15.999 56 O 0.05713119695784 0.01217705890279 0.31025899421235 15.999 57 O 0.30869121686804 0.44035040349633 0.64106660431797 15.999 58 O 0.19130878313196 0.05964959650367 0.64106660431797 15.999 59 O 0.44286880304216 0.01217705890279 0.81025899421235 15.999 60 O 0.94286880304216 0.98782294109721 0.68974100578765 15.999 61 O 0.94286880304216 0.51217705890279 0.18974100578765 15.999 62 O 0.08462784661737 0.41637136725100 0.43628363836259 15.999 63 O 0.91537215338263 0.58362863274900 0.56371636163741 15.999 64 O 0.41537215338263 0.08362863274900 0.43628363836259 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.452268699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.436414570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.149418819999999 Atomic positions (fractional): 1 Zn 0.23911924270512 0.47352418585734 0.44769468186883 65.380 > 1 2 Zn 0.23911924270512 0.47352418585734 0.94769468186883 65.380 > 1 3 Zn 0.00293789466354 0.38922037986780 0.32963797893291 65.380 > 3 4 Zn 0.00293789466354 0.38922037986780 0.82963797893291 65.380 > 3 5 Zn 0.76088075729488 0.97352418585734 0.30230531813117 65.380 > 5 6 Zn 0.76088075729488 0.97352418585734 0.80230531813117 65.380 > 5 7 Zn 0.26088075729488 0.02647581414266 0.44769468186883 65.380 > 7 8 Zn 0.26088075729488 0.02647581414266 0.94769468186883 65.380 > 7 9 Zn 0.99706210533646 0.88922037986781 0.42036202106709 65.380 > 9 10 Zn 0.99706210533646 0.88922037986781 0.92036202106709 65.380 > 9 11 Zn 0.99706210533646 0.61077962013219 0.17036202106709 65.380 > 11 12 Zn 0.99706210533646 0.61077962013219 0.67036202106709 65.380 > 11 13 Zn 0.73911924270512 0.97352418585734 0.05230531813117 65.380 > 13 14 Zn 0.73911924270512 0.97352418585734 0.55230531813117 65.380 > 13 15 Zn 0.49706210533646 0.11077962013220 0.32963797893291 65.380 > 15 16 Zn 0.49706210533646 0.11077962013220 0.82963797893291 65.380 > 15 17 Zn 0.26088075729488 0.47352418585734 0.19769468186883 65.380 > 17 18 Zn 0.26088075729488 0.47352418585734 0.69769468186883 65.380 > 17 19 Zn 0.50293789466354 0.61077962013219 0.42036202106709 65.380 > 19 20 Zn 0.50293789466354 0.61077962013219 0.92036202106709 65.380 > 19 21 Zn 0.49706210533646 0.38922037986780 0.07963797893291 65.380 > 21 22 Zn 0.49706210533646 0.38922037986780 0.57963797893291 65.380 > 21 23 Zn 0.76088075729488 0.52647581414266 0.05230531813117 65.380 > 23 24 Zn 0.76088075729488 0.52647581414266 0.55230531813117 65.380 > 23 25 Zn 0.23911924270512 0.02647581414266 0.19769468186883 65.380 > 25 26 Zn 0.23911924270512 0.02647581414266 0.69769468186883 65.380 > 25 27 Zn 0.73911924270512 0.52647581414266 0.30230531813117 65.380 > 27 28 Zn 0.73911924270512 0.52647581414266 0.80230531813117 65.380 > 27 29 Zn 0.50293789466354 0.88922037986781 0.17036202106709 65.380 > 29 30 Zn 0.50293789466354 0.88922037986781 0.67036202106709 65.380 > 29 31 Zn 0.00293789466354 0.11077962013220 0.07963797893291 65.380 > 31 32 Zn 0.00293789466354 0.11077962013220 0.57963797893291 65.380 > 31 33 Te 0.97423609608337 0.90058130705726 0.14916379283642 127.600 > 33 34 Te 0.97423609608337 0.90058130705726 0.64916379283642 127.600 > 33 35 Te 0.52576390391663 0.90058130705726 0.39916379283642 127.600 > 35 36 Te 0.52576390391663 0.90058130705726 0.89916379283642 127.600 > 35 37 Te 0.47423609608337 0.40058130705726 0.35083620716358 127.600 > 37 38 Te 0.47423609608337 0.40058130705726 0.85083620716358 127.600 > 37 39 Te 0.02576390391663 0.40058130705726 0.10083620716358 127.600 > 39 40 Te 0.02576390391663 0.40058130705726 0.60083620716358 127.600 > 39 41 Te 0.02576390391663 0.09941869294274 0.35083620716358 127.600 > 41 42 Te 0.02576390391663 0.09941869294274 0.85083620716358 127.600 > 41 43 Te 0.52576390391663 0.59941869294274 0.14916379283642 127.600 > 43 44 Te 0.52576390391663 0.59941869294274 0.64916379283642 127.600 > 43 45 Te 0.47423609608337 0.09941869294274 0.10083620716358 127.600 > 45 46 Te 0.47423609608337 0.09941869294274 0.60083620716358 127.600 > 45 47 Te 0.97423609608337 0.59941869294274 0.39916379283642 127.600 > 47 48 Te 0.97423609608337 0.59941869294274 0.89916379283642 127.600 > 47 49 Cl 0.07605267120130 0.21448617356387 0.16776416029933 35.453 > 49 50 Cl 0.07605267120130 0.21448617356387 0.66776416029933 35.453 > 49 51 Cl 0.20640905818613 0.62147491950242 0.21066219724927 35.453 > 51 52 Cl 0.20640905818613 0.62147491950242 0.71066219724927 35.453 > 51 53 Cl 0.92394732879870 0.71448617356387 0.08223583970067 35.453 > 53 54 Cl 0.92394732879870 0.71448617356387 0.58223583970067 35.453 > 53 55 Cl 0.29359094181387 0.87852508049758 0.21066219724927 35.453 > 55 56 Cl 0.29359094181387 0.87852508049758 0.71066219724927 35.453 > 55 57 Cl 0.42394732879870 0.21448617356387 0.41776416029933 35.453 > 57 58 Cl 0.42394732879870 0.21448617356387 0.91776416029933 35.453 > 57 59 Cl 0.57605267120130 0.71448617356387 0.33223583970067 35.453 > 59 60 Cl 0.57605267120130 0.71448617356387 0.83223583970067 35.453 > 59 61 Cl 0.42394732879870 0.28551382643613 0.16776416029933 35.453 > 61 62 Cl 0.42394732879870 0.28551382643613 0.66776416029933 35.453 > 61 63 Cl 0.79359094181387 0.12147491950242 0.03933780275073 35.453 > 63 64 Cl 0.79359094181387 0.12147491950242 0.53933780275073 35.453 > 63 65 Cl 0.92394732879870 0.78551382643613 0.33223583970067 35.453 > 65 66 Cl 0.92394732879870 0.78551382643613 0.83223583970067 35.453 > 65 67 Cl 0.57605267120130 0.78551382643613 0.08223583970067 35.453 > 67 68 Cl 0.57605267120130 0.78551382643613 0.58223583970067 35.453 > 67 69 Cl 0.79359094181387 0.37852508049758 0.28933780275073 35.453 > 69 70 Cl 0.79359094181387 0.37852508049758 0.78933780275073 35.453 > 69 71 Cl 0.70640905818613 0.37852508049758 0.03933780275073 35.453 > 71 72 Cl 0.70640905818613 0.37852508049758 0.53933780275073 35.453 > 71 73 Cl 0.07605267120130 0.28551382643613 0.41776416029933 35.453 > 73 74 Cl 0.07605267120130 0.28551382643613 0.91776416029933 35.453 > 73 75 Cl 0.29359094181387 0.62147491950242 0.46066219724927 35.453 > 75 76 Cl 0.29359094181387 0.62147491950242 0.96066219724927 35.453 > 75 77 Cl 0.20640905818613 0.87852508049758 0.46066219724927 35.453 > 77 78 Cl 0.20640905818613 0.87852508049758 0.96066219724927 35.453 > 77 79 Cl 0.70640905818613 0.12147491950242 0.28933780275073 35.453 > 79 80 Cl 0.70640905818613 0.12147491950242 0.78933780275073 35.453 > 79 81 O 0.55713119695784 0.98782294109721 0.09487050289383 15.999 > 81 82 O 0.55713119695784 0.98782294109721 0.59487050289383 15.999 > 81 83 O 0.41537215338263 0.41637136725100 0.46814181918129 15.999 > 83 84 O 0.41537215338263 0.41637136725100 0.96814181918129 15.999 > 83 85 O 0.30869121686804 0.05964959650367 0.07053330215898 15.999 > 85 86 O 0.30869121686804 0.05964959650367 0.57053330215898 15.999 > 85 87 O 0.44286880304216 0.48782294109721 0.15512949710617 15.999 > 87 88 O 0.44286880304216 0.48782294109721 0.65512949710617 15.999 > 87 89 O 0.69130878313196 0.94035040349633 0.42946669784102 15.999 > 89 90 O 0.69130878313196 0.94035040349633 0.92946669784102 15.999 > 89 91 O 0.80869121686804 0.55964959650367 0.42946669784102 15.999 > 91 92 O 0.80869121686804 0.55964959650367 0.92946669784102 15.999 > 91 93 O 0.58462784661737 0.91637136725100 0.28185818081871 15.999 > 93 94 O 0.58462784661737 0.91637136725100 0.78185818081871 15.999 > 93 95 O 0.05713119695784 0.48782294109721 0.40512949710617 15.999 > 95 96 O 0.05713119695784 0.48782294109721 0.90512949710617 15.999 > 95 97 O 0.19130878313196 0.44035040349633 0.07053330215898 15.999 > 97 98 O 0.19130878313196 0.44035040349633 0.57053330215898 15.999 > 97 99 O 0.80869121686804 0.94035040349633 0.17946669784102 15.999 > 99 100 O 0.80869121686804 0.94035040349633 0.67946669784102 15.999 > 99 101 O 0.91537215338263 0.91637136725100 0.03185818081871 15.999 > 101 102 O 0.91537215338263 0.91637136725100 0.53185818081871 15.999 > 101 103 O 0.08462784661737 0.08362863274900 0.46814181918129 15.999 > 103 104 O 0.08462784661737 0.08362863274900 0.96814181918129 15.999 > 103 105 O 0.55713119695784 0.51217705890279 0.34487050289383 15.999 > 105 106 O 0.55713119695784 0.51217705890279 0.84487050289383 15.999 > 105 107 O 0.69130878313196 0.55964959650367 0.17946669784102 15.999 > 107 108 O 0.69130878313196 0.55964959650367 0.67946669784102 15.999 > 107 109 O 0.58462784661737 0.58362863274900 0.03185818081871 15.999 > 109 110 O 0.58462784661737 0.58362863274900 0.53185818081871 15.999 > 109 111 O 0.05713119695784 0.01217705890279 0.15512949710617 15.999 > 111 112 O 0.05713119695784 0.01217705890279 0.65512949710617 15.999 > 111 113 O 0.30869121686804 0.44035040349633 0.32053330215898 15.999 > 113 114 O 0.30869121686804 0.44035040349633 0.82053330215898 15.999 > 113 115 O 0.19130878313196 0.05964959650367 0.32053330215898 15.999 > 115 116 O 0.19130878313196 0.05964959650367 0.82053330215898 15.999 > 115 117 O 0.44286880304216 0.01217705890279 0.40512949710617 15.999 > 117 118 O 0.44286880304216 0.01217705890279 0.90512949710617 15.999 > 117 119 O 0.94286880304216 0.98782294109721 0.34487050289383 15.999 > 119 120 O 0.94286880304216 0.98782294109721 0.84487050289383 15.999 > 119 121 O 0.94286880304216 0.51217705890279 0.09487050289383 15.999 > 121 122 O 0.94286880304216 0.51217705890279 0.59487050289383 15.999 > 121 123 O 0.08462784661737 0.41637136725100 0.21814181918129 15.999 > 123 124 O 0.08462784661737 0.41637136725100 0.71814181918129 15.999 > 123 125 O 0.91537215338263 0.58362863274900 0.28185818081871 15.999 > 125 126 O 0.91537215338263 0.58362863274900 0.78185818081871 15.999 > 125 127 O 0.41537215338263 0.08362863274900 0.21814181918129 15.999 > 127 128 O 0.41537215338263 0.08362863274900 0.71814181918129 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6055844 0.0000000 0.0000000 0.0000000 3.8532326 0.0000000 0.0000000 0.0000000 3.6120995 -------------------------- Born effective charges -------------------------- 1 Zn 2.7504684 0.0792228 -0.4850746 -0.2136298 1.8655016 -0.0690805 -0.2347435 0.0148865 2.1726162 2 Zn 1.9385204 0.0070530 0.0976398 -0.1848732 2.1005639 -0.1163857 -0.0325348 -0.1909535 2.2752944 3 Zn 2.7504684 -0.0792228 -0.4850746 0.2136298 1.8655016 0.0690805 -0.2347435 -0.0148865 2.1726162 4 Zn 2.7504684 0.0792228 0.4850746 -0.2136298 1.8655016 0.0690805 0.2347435 -0.0148865 2.1726162 5 Zn 1.9385204 -0.0070530 0.0976398 0.1848732 2.1005639 0.1163857 -0.0325348 0.1909535 2.2752944 6 Zn 1.9385204 0.0070530 0.0976398 -0.1848732 2.1005639 -0.1163857 -0.0325348 -0.1909535 2.2752944 7 Zn 2.7504684 0.0792228 0.4850746 -0.2136298 1.8655016 0.0690805 0.2347435 -0.0148865 2.1726162 8 Zn 1.9385204 0.0070530 -0.0976398 -0.1848732 2.1005639 0.1163857 0.0325348 0.1909535 2.2752944 9 Zn 2.7504684 -0.0792228 0.4850746 0.2136298 1.8655016 -0.0690805 0.2347435 0.0148865 2.1726162 10 Zn 1.9385204 -0.0070530 -0.0976398 0.1848732 2.1005639 -0.1163857 0.0325348 -0.1909535 2.2752944 11 Zn 1.9385204 -0.0070530 -0.0976398 0.1848732 2.1005639 -0.1163857 0.0325348 -0.1909535 2.2752944 12 Zn 2.7504684 0.0792228 -0.4850746 -0.2136298 1.8655016 -0.0690805 -0.2347435 0.0148865 2.1726162 13 Zn 2.7504684 -0.0792228 -0.4850746 0.2136298 1.8655016 0.0690805 -0.2347435 -0.0148865 2.1726162 14 Zn 2.7504684 -0.0792228 0.4850746 0.2136298 1.8655016 -0.0690805 0.2347435 0.0148865 2.1726162 15 Zn 1.9385204 0.0070530 -0.0976398 -0.1848732 2.1005639 0.1163857 0.0325348 0.1909535 2.2752944 16 Zn 1.9385204 -0.0070530 0.0976398 0.1848732 2.1005639 0.1163857 -0.0325348 0.1909535 2.2752944 17 Te 3.0382733 0.5839488 0.0397789 0.5738494 3.9007032 0.1654791 -0.1017262 0.1529585 3.2666817 18 Te 3.0382733 -0.5839488 -0.0397789 -0.5738494 3.9007032 0.1654791 0.1017262 0.1529585 3.2666817 19 Te 3.0382733 0.5839488 -0.0397789 0.5738494 3.9007032 -0.1654791 0.1017262 -0.1529585 3.2666817 20 Te 3.0382733 -0.5839488 0.0397789 -0.5738494 3.9007032 -0.1654791 -0.1017262 -0.1529585 3.2666817 21 Te 3.0382733 0.5839488 0.0397789 0.5738494 3.9007032 0.1654791 -0.1017262 0.1529585 3.2666817 22 Te 3.0382733 0.5839488 -0.0397789 0.5738494 3.9007032 -0.1654791 0.1017262 -0.1529585 3.2666817 23 Te 3.0382733 -0.5839488 -0.0397789 -0.5738494 3.9007032 0.1654791 0.1017262 0.1529585 3.2666817 24 Te 3.0382733 -0.5839488 0.0397789 -0.5738494 3.9007032 -0.1654791 -0.1017262 -0.1529585 3.2666817 25 Cl -0.6203981 -0.0225718 -0.1652528 -0.0386975 -2.1443971 0.2177511 -0.0830221 0.1977157 -1.2280106 26 Cl -1.5380312 0.2029269 -0.0516687 0.1935228 -0.8935961 -0.0083415 0.0796183 -0.0602941 -0.6689680 27 Cl -0.6203981 0.0225718 -0.1652528 0.0386975 -2.1443971 -0.2177511 -0.0830221 -0.1977157 -1.2280106 28 Cl -1.5380312 0.2029269 0.0516687 0.1935228 -0.8935961 0.0083415 -0.0796183 0.0602941 -0.6689680 29 Cl -0.6203981 0.0225718 0.1652528 0.0386975 -2.1443971 0.2177511 0.0830221 0.1977157 -1.2280106 30 Cl -0.6203981 -0.0225718 0.1652528 -0.0386975 -2.1443971 -0.2177511 0.0830221 -0.1977157 -1.2280106 31 Cl -0.6203981 -0.0225718 0.1652528 -0.0386975 -2.1443971 -0.2177511 0.0830221 -0.1977157 -1.2280106 32 Cl -1.5380312 -0.2029269 -0.0516687 -0.1935228 -0.8935961 0.0083415 0.0796183 0.0602941 -0.6689680 33 Cl -0.6203981 -0.0225718 -0.1652528 -0.0386975 -2.1443971 0.2177511 -0.0830221 0.1977157 -1.2280106 34 Cl -0.6203981 0.0225718 0.1652528 0.0386975 -2.1443971 0.2177511 0.0830221 0.1977157 -1.2280106 35 Cl -1.5380312 0.2029269 -0.0516687 0.1935228 -0.8935961 -0.0083415 0.0796183 -0.0602941 -0.6689680 36 Cl -1.5380312 -0.2029269 0.0516687 -0.1935228 -0.8935961 -0.0083415 -0.0796183 -0.0602941 -0.6689680 37 Cl -0.6203981 0.0225718 -0.1652528 0.0386975 -2.1443971 -0.2177511 -0.0830221 -0.1977157 -1.2280106 38 Cl -1.5380312 -0.2029269 0.0516687 -0.1935228 -0.8935961 -0.0083415 -0.0796183 -0.0602941 -0.6689680 39 Cl -1.5380312 -0.2029269 -0.0516687 -0.1935228 -0.8935961 0.0083415 0.0796183 0.0602941 -0.6689680 40 Cl -1.5380312 0.2029269 0.0516687 0.1935228 -0.8935961 0.0083415 -0.0796183 0.0602941 -0.6689680 41 O -1.8851947 0.9642500 0.2179893 0.5001233 -2.7474105 0.2234716 0.3412817 -0.0926365 -1.3073634 42 O -1.4193750 0.2764056 -0.0553073 0.1153767 -1.1581108 0.1276798 0.2469752 -0.1541931 -2.6728182 43 O -2.2642633 -0.6071647 -0.2652939 -0.2321029 -0.9232542 -0.0029832 -0.6366738 -0.2721004 -1.8374322 44 O -1.8851947 -0.9642500 0.2179893 -0.5001233 -2.7474105 -0.2234716 0.3412817 0.0926365 -1.3073634 45 O -2.2642633 -0.6071647 -0.2652939 -0.2321029 -0.9232542 -0.0029832 -0.6366738 -0.2721004 -1.8374322 46 O -2.2642633 -0.6071647 0.2652939 -0.2321029 -0.9232542 0.0029832 0.6366738 0.2721004 -1.8374322 47 O -1.4193750 -0.2764056 -0.0553073 -0.1153767 -1.1581108 -0.1276798 0.2469752 0.1541931 -2.6728182 48 O -1.8851947 0.9642500 -0.2179893 0.5001233 -2.7474105 -0.2234716 -0.3412817 0.0926365 -1.3073634 49 O -2.2642633 -0.6071647 0.2652939 -0.2321029 -0.9232542 0.0029832 0.6366738 0.2721004 -1.8374322 50 O -2.2642633 0.6071647 0.2652939 0.2321029 -0.9232542 -0.0029832 0.6366738 -0.2721004 -1.8374322 51 O -1.4193750 0.2764056 0.0553073 0.1153767 -1.1581108 -0.1276798 -0.2469752 0.1541931 -2.6728182 52 O -1.4193750 0.2764056 0.0553073 0.1153767 -1.1581108 -0.1276798 -0.2469752 0.1541931 -2.6728182 53 O -1.8851947 -0.9642500 0.2179893 -0.5001233 -2.7474105 -0.2234716 0.3412817 0.0926365 -1.3073634 54 O -2.2642633 0.6071647 -0.2652939 0.2321029 -0.9232542 0.0029832 -0.6366738 0.2721004 -1.8374322 55 O -1.4193750 0.2764056 -0.0553073 0.1153767 -1.1581108 0.1276798 0.2469752 -0.1541931 -2.6728182 56 O -1.8851947 -0.9642500 -0.2179893 -0.5001233 -2.7474105 0.2234716 -0.3412817 -0.0926365 -1.3073634 57 O -2.2642633 0.6071647 -0.2652939 0.2321029 -0.9232542 0.0029832 -0.6366738 0.2721004 -1.8374322 58 O -2.2642633 0.6071647 0.2652939 0.2321029 -0.9232542 -0.0029832 0.6366738 -0.2721004 -1.8374322 59 O -1.8851947 0.9642500 0.2179893 0.5001233 -2.7474105 0.2234716 0.3412817 -0.0926365 -1.3073634 60 O -1.8851947 -0.9642500 -0.2179893 -0.5001233 -2.7474105 0.2234716 -0.3412817 -0.0926365 -1.3073634 61 O -1.8851947 0.9642500 -0.2179893 0.5001233 -2.7474105 -0.2234716 -0.3412817 0.0926365 -1.3073634 62 O -1.4193750 -0.2764056 0.0553073 -0.1153767 -1.1581108 0.1276798 -0.2469752 -0.1541931 -2.6728182 63 O -1.4193750 -0.2764056 0.0553073 -0.1153767 -1.1581108 0.1276798 -0.2469752 -0.1541931 -2.6728182 64 O -1.4193750 -0.2764056 -0.0553073 -0.1153767 -1.1581108 -0.1276798 0.2469752 0.1541931 -2.6728182 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 7 ] 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: 0.39, Number of G-points: 291, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.410 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.426 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.375 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.607 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.087 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 6.675 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 6.939 ( 0.000 0.000 0.000) 0.000 6.956 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 0.000) 0.000 7.162 ( 0.000 0.000 0.000) 0.000 7.184 ( 0.000 0.000 0.000) 0.000 7.212 ( 0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.292 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 0.000 0.000) 0.000 7.362 ( 0.000 0.000 0.000) 0.000 7.364 ( 0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 8.030 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 0.000 0.000) 0.000 8.114 ( 0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 0.000) 0.000 8.133 ( 0.000 0.000 0.000) 0.000 8.156 ( 0.000 0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.220 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.371 ( 0.000 0.000 0.000) 0.000 8.371 ( 0.000 0.000 0.000) 0.000 8.919 ( 0.000 0.000 0.000) 0.000 8.926 ( 0.000 0.000 0.000) 0.000 9.027 ( 0.000 0.000 0.000) 0.000 9.139 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.287 ( 0.000 0.000 0.000) 0.000 9.320 ( 0.000 0.000 0.000) 0.000 9.369 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.424 ( 0.000 0.000 0.000) 0.000 9.595 ( 0.000 0.000 0.000) 0.000 9.673 ( 0.000 0.000 0.000) 0.000 10.396 ( 0.000 0.000 0.000) 0.000 10.468 ( 0.000 0.000 0.000) 0.000 10.498 ( 0.000 0.000 0.000) 0.000 10.540 ( 0.000 0.000 0.000) 0.000 11.729 ( 0.000 0.000 0.000) 0.000 11.766 ( 0.000 0.000 0.000) 0.000 11.818 ( 0.000 0.000 0.000) 0.000 11.837 ( 0.000 0.000 0.000) 0.000 13.906 ( 0.000 0.000 0.000) 0.000 13.932 ( 0.000 0.000 0.000) 0.000 14.369 ( 0.000 0.000 0.000) 0.000 14.370 ( 0.000 0.000 0.000) 0.000 14.390 ( 0.000 0.000 0.000) 0.000 14.427 ( 0.000 0.000 0.000) 0.000 14.465 ( 0.000 0.000 0.000) 0.000 14.546 ( 0.000 0.000 0.000) 0.000 15.252 ( 0.000 0.000 0.000) 0.000 15.258 ( 0.000 0.000 0.000) 0.000 15.512 ( 0.000 0.000 0.000) 0.000 15.519 ( 0.000 0.000 0.000) 0.000 15.541 ( 0.000 0.000 0.000) 0.000 15.625 ( 0.000 0.000 0.000) 0.000 15.760 ( 0.000 0.000 0.000) 0.000 15.900 ( 0.000 0.000 0.000) 0.000 18.477 ( 0.000 0.000 0.000) 0.000 18.598 ( 0.000 0.000 0.000) 0.000 18.780 ( 0.000 0.000 0.000) 0.000 18.929 ( 0.000 0.000 0.000) 0.000 19.139 ( 0.000 0.000 0.000) 0.000 19.555 ( 0.000 0.000 0.000) 0.000 19.662 ( 0.000 0.000 0.000) 0.000 20.252 ( 0.000 0.000 0.000) 0.000 20.266 ( 0.000 0.000 0.000) 0.000 20.432 ( 0.000 0.000 0.000) 0.000 20.436 ( 0.000 0.000 0.000) 0.000 20.864 ( 0.000 0.000 0.000) 0.000 21.303 ( 0.000 0.000 0.000) 0.000 21.402 ( 0.000 0.000 0.000) 0.000 21.435 ( 0.000 0.000 0.000) 0.000 21.520 ( 0.000 0.000 0.000) 0.000 22.776 ( 0.000 0.000 0.000) 0.000 22.813 ( 0.000 0.000 0.000) 0.000 22.816 ( 0.000 0.000 0.000) 0.000 22.818 ( 0.000 0.000 0.000) 0.000 23.114 ( 0.000 0.000 0.000) 0.000 23.125 ( 0.000 0.000 0.000) 0.000 23.163 ( 0.000 0.000 0.000) 0.000 23.163 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.133 ( 7.492 0.000 0.000) 7.492 0.305 ( 15.329 0.000 0.000) 15.329 0.584 ( 23.460 0.000 0.000) 23.460 0.633 ( 8.219 0.000 0.000) 8.219 0.708 ( 7.168 0.000 0.000) 7.168 1.007 ( 8.292 0.000 0.000) 8.292 1.136 ( -2.295 0.000 0.000) 2.295 1.196 ( -3.704 0.000 0.000) 3.704 1.227 ( -9.593 0.000 0.000) 9.593 1.274 ( 4.126 0.000 0.000) 4.126 1.327 ( 2.103 0.000 0.000) 2.103 1.340 ( 1.479 0.000 0.000) 1.479 1.562 ( 4.155 0.000 0.000) 4.155 1.588 ( -5.035 0.000 0.000) 5.035 1.599 ( 3.998 0.000 0.000) 3.998 1.680 ( 4.631 0.000 0.000) 4.631 1.701 ( -1.138 0.000 0.000) 1.138 1.788 ( 0.336 0.000 0.000) 0.336 1.813 ( 2.477 0.000 0.000) 2.477 1.836 ( 5.498 0.000 0.000) 5.498 1.851 ( 0.205 0.000 0.000) 0.205 1.890 ( 0.690 0.000 0.000) 0.690 1.944 ( -5.838 0.000 0.000) 5.838 1.988 ( 3.004 0.000 0.000) 3.004 2.056 ( -2.514 0.000 0.000) 2.514 2.062 ( -3.141 0.000 0.000) 3.141 2.153 ( -0.394 0.000 0.000) 0.394 2.161 ( 0.460 0.000 0.000) 0.460 2.207 ( -3.990 0.000 0.000) 3.990 2.207 ( 0.376 0.000 0.000) 0.376 2.294 ( 6.993 0.000 0.000) 6.993 2.356 ( -5.308 0.000 0.000) 5.308 2.377 ( 0.794 0.000 0.000) 0.794 2.420 ( -1.789 0.000 0.000) 1.789 2.445 ( -2.968 0.000 0.000) 2.968 2.463 ( 3.618 0.000 0.000) 3.618 2.510 ( -0.950 0.000 0.000) 0.950 2.574 ( -8.212 0.000 0.000) 8.212 2.578 ( 0.459 0.000 0.000) 0.459 2.601 ( 1.343 0.000 0.000) 1.343 2.655 ( 6.518 0.000 0.000) 6.518 2.759 ( -4.825 0.000 0.000) 4.825 2.759 ( -3.231 0.000 0.000) 3.231 2.779 ( 3.628 0.000 0.000) 3.628 2.822 ( 0.590 0.000 0.000) 0.590 2.838 ( -0.792 0.000 0.000) 0.792 2.952 ( -8.947 0.000 0.000) 8.947 2.958 ( -5.509 0.000 0.000) 5.509 3.002 ( 2.916 0.000 0.000) 2.916 3.015 ( 3.927 0.000 0.000) 3.927 3.112 ( 0.783 0.000 0.000) 0.783 3.216 ( -3.262 0.000 0.000) 3.262 3.290 ( 4.721 0.000 0.000) 4.721 3.326 ( -2.293 0.000 0.000) 2.293 3.340 ( -1.295 0.000 0.000) 1.295 3.420 ( -1.800 0.000 0.000) 1.800 3.447 ( 2.932 0.000 0.000) 2.932 3.467 ( -1.391 0.000 0.000) 1.391 3.508 ( -5.696 0.000 0.000) 5.696 3.536 ( 3.050 0.000 0.000) 3.050 3.576 ( 0.811 0.000 0.000) 0.811 3.660 ( 5.379 0.000 0.000) 5.379 3.691 ( 0.607 0.000 0.000) 0.607 3.712 ( -0.839 0.000 0.000) 0.839 3.717 ( 7.218 0.000 0.000) 7.218 3.782 ( -0.238 0.000 0.000) 0.238 3.858 ( 1.020 0.000 0.000) 1.020 3.860 ( -7.427 0.000 0.000) 7.427 3.914 ( 0.388 0.000 0.000) 0.388 3.924 ( -3.523 0.000 0.000) 3.523 3.976 ( 5.482 0.000 0.000) 5.482 3.991 ( 4.657 0.000 0.000) 4.657 4.343 ( -9.880 0.000 0.000) 9.880 4.371 ( -4.696 0.000 0.000) 4.696 4.436 ( 3.873 0.000 0.000) 3.873 4.533 ( 0.885 0.000 0.000) 0.885 4.609 ( -1.806 0.000 0.000) 1.806 4.609 ( -1.447 0.000 0.000) 1.447 4.666 ( 1.417 0.000 0.000) 1.417 4.703 ( -3.265 0.000 0.000) 3.265 4.706 ( -7.048 0.000 0.000) 7.048 4.737 ( -7.474 0.000 0.000) 7.474 4.766 ( -4.399 0.000 0.000) 4.399 4.881 ( -5.120 0.000 0.000) 5.120 5.012 ( 6.975 0.000 0.000) 6.975 5.031 ( 7.071 0.000 0.000) 7.071 5.367 ( -1.199 0.000 0.000) 1.199 5.374 ( -5.187 0.000 0.000) 5.187 5.474 ( 11.532 0.000 0.000) 11.532 5.491 ( 9.635 0.000 0.000) 9.635 5.705 ( 5.016 0.000 0.000) 5.016 5.758 ( 3.145 0.000 0.000) 3.145 5.970 ( 1.197 0.000 0.000) 1.197 6.084 ( -0.227 0.000 0.000) 0.227 6.130 ( -1.161 0.000 0.000) 1.161 6.156 ( -2.349 0.000 0.000) 2.349 6.436 ( 1.312 0.000 0.000) 1.312 6.550 ( -1.085 0.000 0.000) 1.085 6.570 ( -2.693 0.000 0.000) 2.693 6.597 ( -2.833 0.000 0.000) 2.833 6.610 ( -2.354 0.000 0.000) 2.354 6.660 ( -1.523 0.000 0.000) 1.523 6.687 ( 1.099 0.000 0.000) 1.099 6.862 ( -2.732 0.000 0.000) 2.732 6.866 ( -0.511 0.000 0.000) 0.511 6.931 ( -0.366 0.000 0.000) 0.366 6.957 ( -3.451 0.000 0.000) 3.451 6.980 ( 3.346 0.000 0.000) 3.346 7.041 ( -1.294 0.000 0.000) 1.294 7.082 ( -0.093 0.000 0.000) 0.093 7.095 ( 0.138 0.000 0.000) 0.138 7.163 ( -1.791 0.000 0.000) 1.791 7.200 ( -2.623 0.000 0.000) 2.623 7.246 ( -0.846 0.000 0.000) 0.846 7.282 ( -0.100 0.000 0.000) 0.100 7.305 ( 1.148 0.000 0.000) 1.148 7.308 ( 0.847 0.000 0.000) 0.847 7.351 ( -0.220 0.000 0.000) 0.220 7.425 ( 2.661 0.000 0.000) 2.661 7.488 ( -1.531 0.000 0.000) 1.531 7.754 ( 4.749 0.000 0.000) 4.749 8.035 ( 0.703 0.000 0.000) 0.703 8.086 ( -1.986 0.000 0.000) 1.986 8.124 ( 0.526 0.000 0.000) 0.526 8.129 ( -0.771 0.000 0.000) 0.771 8.157 ( 0.038 0.000 0.000) 0.038 8.173 ( 0.875 0.000 0.000) 0.875 8.223 ( 0.221 0.000 0.000) 0.221 8.330 ( 0.746 0.000 0.000) 0.746 8.376 ( 0.340 0.000 0.000) 0.340 8.385 ( 1.237 0.000 0.000) 1.237 8.432 ( -0.929 0.000 0.000) 0.929 8.954 ( 3.405 0.000 0.000) 3.405 8.965 ( 3.815 0.000 0.000) 3.815 9.046 ( 1.885 0.000 0.000) 1.885 9.225 ( -2.968 0.000 0.000) 2.968 9.247 ( -3.564 0.000 0.000) 3.564 9.272 ( -3.887 0.000 0.000) 3.887 9.383 ( 1.150 0.000 0.000) 1.150 9.418 ( 1.527 0.000 0.000) 1.527 9.423 ( -0.191 0.000 0.000) 0.191 9.428 ( 1.553 0.000 0.000) 1.553 9.597 ( 0.267 0.000 0.000) 0.267 9.656 ( -1.510 0.000 0.000) 1.510 10.400 ( 0.424 0.000 0.000) 0.424 10.455 ( -1.162 0.000 0.000) 1.162 10.511 ( 0.144 0.000 0.000) 0.144 10.535 ( -0.450 0.000 0.000) 0.450 11.737 ( 0.799 0.000 0.000) 0.799 11.771 ( 0.478 0.000 0.000) 0.478 11.807 ( -1.035 0.000 0.000) 1.035 11.829 ( -0.837 0.000 0.000) 0.837 13.939 ( 3.318 0.000 0.000) 3.318 13.967 ( 3.646 0.000 0.000) 3.646 14.292 ( -6.618 0.000 0.000) 6.618 14.305 ( -5.272 0.000 0.000) 5.272 14.409 ( 1.654 0.000 0.000) 1.654 14.450 ( 1.064 0.000 0.000) 1.064 14.582 ( 2.383 0.000 0.000) 2.383 14.604 ( 0.559 0.000 0.000) 0.559 15.330 ( 7.195 0.000 0.000) 7.195 15.531 ( 1.834 0.000 0.000) 1.834 15.539 ( 1.941 0.000 0.000) 1.941 15.547 ( 0.447 0.000 0.000) 0.447 15.635 ( 0.607 0.000 0.000) 0.607 15.733 ( -2.751 0.000 0.000) 2.751 15.906 ( 0.922 0.000 0.000) 0.922 16.111 ( -3.107 0.000 0.000) 3.107 18.507 ( 3.023 0.000 0.000) 3.023 18.629 ( 3.058 0.000 0.000) 3.058 18.755 ( -2.629 0.000 0.000) 2.629 18.896 ( -3.320 0.000 0.000) 3.320 19.210 ( 6.865 0.000 0.000) 6.865 19.628 ( -3.570 0.000 0.000) 3.570 20.091 ( 0.874 0.000 0.000) 0.874 20.279 ( 1.401 0.000 0.000) 1.401 20.298 ( 4.287 0.000 0.000) 4.287 20.398 ( -3.857 0.000 0.000) 3.857 20.418 ( -1.829 0.000 0.000) 1.829 20.731 ( -11.364 0.000 0.000) 11.364 21.321 ( 1.812 0.000 0.000) 1.812 21.427 ( -0.811 0.000 0.000) 0.811 21.550 ( 2.376 0.000 0.000) 2.376 21.631 ( -0.603 0.000 0.000) 0.603 22.780 ( 0.420 0.000 0.000) 0.420 22.811 ( -0.254 0.000 0.000) 0.254 22.833 ( 1.681 0.000 0.000) 1.681 22.940 ( -1.221 0.000 0.000) 1.221 23.121 ( 0.641 0.000 0.000) 0.641 23.131 ( 0.597 0.000 0.000) 0.597 23.159 ( -0.407 0.000 0.000) 0.407 23.162 ( -0.114 0.000 0.000) 0.114 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 11.085 0.000 0.000) 11.085 0.539 ( -11.774 0.000 0.000) 11.774 0.574 ( 12.385 0.000 0.000) 12.385 0.751 ( -4.225 0.000 0.000) 4.225 0.877 ( 9.551 0.000 0.000) 9.551 1.045 ( -7.660 0.000 0.000) 7.660 1.113 ( 0.021 0.000 0.000) 0.021 1.132 ( -2.277 0.000 0.000) 2.277 1.304 ( 11.296 0.000 0.000) 11.296 1.375 ( 1.314 0.000 0.000) 1.314 1.381 ( 3.402 0.000 0.000) 3.402 1.426 ( 3.979 0.000 0.000) 3.979 1.515 ( 2.071 0.000 0.000) 2.071 1.606 ( -3.053 0.000 0.000) 3.053 1.645 ( 4.127 0.000 0.000) 4.127 1.710 ( -0.632 0.000 0.000) 0.632 1.743 ( 3.687 0.000 0.000) 3.687 1.782 ( -0.771 0.000 0.000) 0.771 1.810 ( -1.902 0.000 0.000) 1.902 1.857 ( -0.895 0.000 0.000) 0.895 1.871 ( 3.793 0.000 0.000) 3.793 1.919 ( 0.793 0.000 0.000) 0.793 1.989 ( 2.603 0.000 0.000) 2.603 1.994 ( -2.723 0.000 0.000) 2.723 2.038 ( 3.487 0.000 0.000) 3.487 2.084 ( 7.362 0.000 0.000) 7.362 2.144 ( -0.807 0.000 0.000) 0.807 2.144 ( -3.448 0.000 0.000) 3.448 2.149 ( 0.381 0.000 0.000) 0.381 2.235 ( 2.390 0.000 0.000) 2.390 2.272 ( -2.392 0.000 0.000) 2.392 2.358 ( -13.512 0.000 0.000) 13.512 2.363 ( -1.135 0.000 0.000) 1.135 2.375 ( -3.367 0.000 0.000) 3.367 2.382 ( -0.016 0.000 0.000) 0.016 2.442 ( -5.401 0.000 0.000) 5.401 2.472 ( 9.071 0.000 0.000) 9.071 2.542 ( 4.541 0.000 0.000) 4.541 2.629 ( 2.244 0.000 0.000) 2.244 2.641 ( -6.077 0.000 0.000) 6.077 2.653 ( 6.733 0.000 0.000) 6.733 2.677 ( -7.679 0.000 0.000) 7.679 2.704 ( -9.266 0.000 0.000) 9.266 2.782 ( 5.568 0.000 0.000) 5.568 2.792 ( -5.794 0.000 0.000) 5.794 2.820 ( 1.119 0.000 0.000) 1.119 2.848 ( -3.071 0.000 0.000) 3.071 2.849 ( -1.740 0.000 0.000) 1.740 3.090 ( 2.811 0.000 0.000) 2.811 3.106 ( 6.886 0.000 0.000) 6.886 3.146 ( -3.526 0.000 0.000) 3.526 3.160 ( 4.977 0.000 0.000) 4.977 3.240 ( -7.107 0.000 0.000) 7.107 3.261 ( -4.584 0.000 0.000) 4.584 3.378 ( 3.913 0.000 0.000) 3.913 3.413 ( 0.410 0.000 0.000) 0.410 3.443 ( -0.983 0.000 0.000) 0.983 3.448 ( -1.846 0.000 0.000) 1.846 3.530 ( 5.381 0.000 0.000) 5.381 3.607 ( 4.099 0.000 0.000) 4.099 3.612 ( 0.672 0.000 0.000) 0.672 3.673 ( -2.371 0.000 0.000) 2.371 3.701 ( -4.559 0.000 0.000) 4.559 3.728 ( -0.101 0.000 0.000) 0.101 3.747 ( -0.428 0.000 0.000) 0.428 3.805 ( 9.500 0.000 0.000) 9.500 3.816 ( -3.442 0.000 0.000) 3.442 3.884 ( 1.692 0.000 0.000) 1.692 3.908 ( -1.123 0.000 0.000) 1.123 3.913 ( 7.161 0.000 0.000) 7.161 3.999 ( -7.503 0.000 0.000) 7.503 4.039 ( -2.853 0.000 0.000) 2.853 4.266 ( 6.744 0.000 0.000) 6.744 4.333 ( 4.374 0.000 0.000) 4.374 4.477 ( -12.079 0.000 0.000) 12.079 4.507 ( -7.367 0.000 0.000) 7.367 4.532 ( 0.413 0.000 0.000) 0.413 4.558 ( 1.831 0.000 0.000) 1.831 4.594 ( -1.261 0.000 0.000) 1.261 4.600 ( -2.566 0.000 0.000) 2.566 4.678 ( -1.561 0.000 0.000) 1.561 4.683 ( -3.073 0.000 0.000) 3.073 4.712 ( 3.289 0.000 0.000) 3.289 4.788 ( -4.488 0.000 0.000) 4.488 5.159 ( 7.554 0.000 0.000) 7.554 5.185 ( 8.070 0.000 0.000) 8.070 5.282 ( -5.179 0.000 0.000) 5.179 5.312 ( -4.817 0.000 0.000) 4.817 5.661 ( 6.932 0.000 0.000) 6.932 5.690 ( 9.234 0.000 0.000) 9.234 5.740 ( -1.305 0.000 0.000) 1.305 5.790 ( -1.095 0.000 0.000) 1.095 6.014 ( 3.352 0.000 0.000) 3.352 6.084 ( 0.389 0.000 0.000) 0.389 6.085 ( -3.499 0.000 0.000) 3.499 6.107 ( -2.203 0.000 0.000) 2.203 6.471 ( 2.236 0.000 0.000) 2.236 6.518 ( -2.614 0.000 0.000) 2.614 6.534 ( -0.218 0.000 0.000) 0.218 6.549 ( -1.788 0.000 0.000) 1.788 6.590 ( 0.601 0.000 0.000) 0.601 6.622 ( -2.203 0.000 0.000) 2.203 6.716 ( 2.212 0.000 0.000) 2.212 6.780 ( -4.399 0.000 0.000) 4.399 6.871 ( 1.176 0.000 0.000) 1.176 6.904 ( -2.152 0.000 0.000) 2.152 6.957 ( 2.113 0.000 0.000) 2.113 7.001 ( -2.458 0.000 0.000) 2.458 7.048 ( 3.590 0.000 0.000) 3.590 7.084 ( 0.066 0.000 0.000) 0.066 7.105 ( 0.970 0.000 0.000) 0.970 7.133 ( -0.834 0.000 0.000) 0.834 7.139 ( -2.696 0.000 0.000) 2.696 7.173 ( -4.915 0.000 0.000) 4.915 7.305 ( 1.427 0.000 0.000) 1.427 7.320 ( 0.035 0.000 0.000) 0.035 7.332 ( 1.593 0.000 0.000) 1.593 7.354 ( -0.379 0.000 0.000) 0.379 7.454 ( 0.557 0.000 0.000) 0.557 7.462 ( -0.799 0.000 0.000) 0.799 7.869 ( 6.809 0.000 0.000) 6.809 7.999 ( -6.350 0.000 0.000) 6.350 8.060 ( 1.883 0.000 0.000) 1.883 8.100 ( -2.030 0.000 0.000) 2.030 8.142 ( 0.967 0.000 0.000) 0.967 8.155 ( -0.336 0.000 0.000) 0.336 8.196 ( 1.482 0.000 0.000) 1.482 8.220 ( -0.737 0.000 0.000) 0.737 8.358 ( 1.591 0.000 0.000) 1.591 8.377 ( -0.371 0.000 0.000) 0.371 8.406 ( 0.769 0.000 0.000) 0.769 8.417 ( -0.538 0.000 0.000) 0.538 9.037 ( 4.758 0.000 0.000) 4.758 9.056 ( 5.255 0.000 0.000) 5.255 9.087 ( 1.274 0.000 0.000) 1.274 9.152 ( -4.573 0.000 0.000) 4.573 9.173 ( -3.005 0.000 0.000) 3.005 9.195 ( -3.724 0.000 0.000) 3.724 9.404 ( 0.895 0.000 0.000) 0.895 9.417 ( -0.471 0.000 0.000) 0.471 9.442 ( 0.835 0.000 0.000) 0.835 9.447 ( 0.395 0.000 0.000) 0.395 9.606 ( 0.710 0.000 0.000) 0.710 9.626 ( -1.382 0.000 0.000) 1.382 10.411 ( 0.743 0.000 0.000) 0.743 10.430 ( -1.257 0.000 0.000) 1.257 10.516 ( 0.359 0.000 0.000) 0.359 10.525 ( -0.563 0.000 0.000) 0.563 11.757 ( 1.271 0.000 0.000) 1.271 11.783 ( -1.384 0.000 0.000) 1.384 11.785 ( 1.032 0.000 0.000) 1.032 11.808 ( -1.242 0.000 0.000) 1.242 14.028 ( 5.836 0.000 0.000) 5.836 14.063 ( 6.109 0.000 0.000) 6.109 14.155 ( -7.207 0.000 0.000) 7.207 14.188 ( -6.617 0.000 0.000) 6.617 14.440 ( 1.362 0.000 0.000) 1.362 14.457 ( -0.345 0.000 0.000) 0.345 14.613 ( 0.748 0.000 0.000) 0.748 14.614 ( 0.420 0.000 0.000) 0.420 15.477 ( 6.693 0.000 0.000) 6.693 15.546 ( -1.003 0.000 0.000) 1.003 15.576 ( 3.044 0.000 0.000) 3.044 15.586 ( 2.724 0.000 0.000) 2.724 15.629 ( -1.418 0.000 0.000) 1.418 15.658 ( -4.848 0.000 0.000) 4.848 15.949 ( 3.594 0.000 0.000) 3.594 16.032 ( -4.690 0.000 0.000) 4.690 18.586 ( 4.955 0.000 0.000) 4.955 18.683 ( -4.719 0.000 0.000) 4.719 18.709 ( 5.080 0.000 0.000) 5.080 18.811 ( -5.239 0.000 0.000) 5.239 19.370 ( 8.965 0.000 0.000) 8.965 19.526 ( -6.954 0.000 0.000) 6.954 20.145 ( 5.109 0.000 0.000) 5.109 20.279 ( -7.929 0.000 0.000) 7.929 20.318 ( 2.567 0.000 0.000) 2.567 20.371 ( -2.828 0.000 0.000) 2.828 20.398 ( 5.868 0.000 0.000) 5.868 20.529 ( -8.472 0.000 0.000) 8.472 21.363 ( 2.315 0.000 0.000) 2.315 21.403 ( -1.711 0.000 0.000) 1.711 21.590 ( 1.651 0.000 0.000) 1.651 21.615 ( -1.062 0.000 0.000) 1.062 22.791 ( 0.650 0.000 0.000) 0.650 22.803 ( -0.547 0.000 0.000) 0.547 22.871 ( 2.094 0.000 0.000) 2.094 22.910 ( -1.866 0.000 0.000) 1.866 23.135 ( 0.758 0.000 0.000) 0.758 23.145 ( 0.750 0.000 0.000) 0.750 23.149 ( -0.621 0.000 0.000) 0.621 23.157 ( -0.450 0.000 0.000) 0.450 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.108 ( 0.000 7.296 0.000) 7.296 0.263 ( 0.000 12.005 0.000) 12.005 0.294 ( 0.000 -8.768 0.000) 8.768 0.509 ( 0.000 -10.241 0.000) 10.241 0.592 ( 0.000 25.279 0.000) 25.279 0.973 ( 0.000 -3.436 0.000) 3.436 1.121 ( 0.000 -4.142 0.000) 4.142 1.132 ( 0.000 -10.961 0.000) 10.961 1.306 ( 0.000 7.470 0.000) 7.470 1.348 ( 0.000 7.489 0.000) 7.489 1.462 ( 0.000 -5.951 0.000) 5.951 1.474 ( 0.000 -3.823 0.000) 3.823 1.517 ( 0.000 10.429 0.000) 10.429 1.543 ( 0.000 7.268 0.000) 7.268 1.646 ( 0.000 -0.301 0.000) 0.301 1.672 ( 0.000 13.070 0.000) 13.070 1.685 ( 0.000 -4.556 0.000) 4.556 1.709 ( 0.000 -1.838 0.000) 1.838 1.718 ( 0.000 -5.344 0.000) 5.344 1.895 ( 0.000 8.020 0.000) 8.020 1.918 ( 0.000 6.882 0.000) 6.882 1.965 ( 0.000 -1.839 0.000) 1.839 1.980 ( 0.000 3.214 0.000) 3.214 1.986 ( 0.000 4.207 0.000) 4.207 2.024 ( 0.000 -9.817 0.000) 9.817 2.105 ( 0.000 2.486 0.000) 2.486 2.108 ( 0.000 -3.538 0.000) 3.538 2.119 ( 0.000 -2.703 0.000) 2.703 2.136 ( 0.000 -13.669 0.000) 13.669 2.206 ( 0.000 0.805 0.000) 0.805 2.233 ( 0.000 -1.008 0.000) 1.008 2.254 ( 0.000 1.331 0.000) 1.331 2.307 ( 0.000 -12.019 0.000) 12.019 2.329 ( 0.000 -2.331 0.000) 2.331 2.501 ( 0.000 3.976 0.000) 3.976 2.526 ( 0.000 0.601 0.000) 0.601 2.566 ( 0.000 1.020 0.000) 1.020 2.567 ( 0.000 1.303 0.000) 1.303 2.612 ( 0.000 1.916 0.000) 1.916 2.617 ( 0.000 2.566 0.000) 2.566 2.653 ( 0.000 -0.810 0.000) 0.810 2.714 ( 0.000 -0.111 0.000) 0.111 2.747 ( 0.000 -7.426 0.000) 7.426 2.755 ( 0.000 -3.528 0.000) 3.528 2.835 ( 0.000 2.885 0.000) 2.885 2.888 ( 0.000 -1.638 0.000) 1.638 3.001 ( 0.000 1.162 0.000) 1.162 3.006 ( 0.000 -0.520 0.000) 0.520 3.007 ( 0.000 -1.316 0.000) 1.316 3.010 ( 0.000 1.020 0.000) 1.020 3.123 ( 0.000 1.207 0.000) 1.207 3.148 ( 0.000 -1.529 0.000) 1.529 3.340 ( 0.000 0.085 0.000) 0.085 3.343 ( 0.000 -0.002 0.000) 0.002 3.419 ( 0.000 -0.783 0.000) 0.783 3.427 ( 0.000 6.384 0.000) 6.384 3.436 ( 0.000 -2.347 0.000) 2.347 3.541 ( 0.000 -3.847 0.000) 3.847 3.554 ( 0.000 1.391 0.000) 1.391 3.581 ( 0.000 -1.490 0.000) 1.490 3.595 ( 0.000 8.223 0.000) 8.223 3.628 ( 0.000 1.665 0.000) 1.665 3.652 ( 0.000 -0.234 0.000) 0.234 3.672 ( 0.000 1.636 0.000) 1.636 3.750 ( 0.000 -0.090 0.000) 0.090 3.818 ( 0.000 -6.368 0.000) 6.368 3.878 ( 0.000 2.969 0.000) 2.969 3.912 ( 0.000 0.094 0.000) 0.094 3.915 ( 0.000 -0.173 0.000) 0.173 3.942 ( 0.000 -2.202 0.000) 2.202 3.985 ( 0.000 2.701 0.000) 2.701 4.048 ( 0.000 -2.642 0.000) 2.642 4.469 ( 0.000 5.107 0.000) 5.107 4.536 ( 0.000 2.292 0.000) 2.292 4.539 ( 0.000 -1.564 0.000) 1.564 4.547 ( 0.000 5.103 0.000) 5.103 4.598 ( 0.000 -3.049 0.000) 3.049 4.629 ( 0.000 -0.773 0.000) 0.773 4.684 ( 0.000 2.010 0.000) 2.010 4.727 ( 0.000 -3.207 0.000) 3.207 4.743 ( 0.000 2.890 0.000) 2.890 4.856 ( 0.000 2.593 0.000) 2.593 4.870 ( 0.000 -5.861 0.000) 5.861 4.912 ( 0.000 -2.011 0.000) 2.011 4.949 ( 0.000 -0.375 0.000) 0.375 4.954 ( 0.000 -1.588 0.000) 1.588 5.356 ( 0.000 1.129 0.000) 1.129 5.374 ( 0.000 -0.317 0.000) 0.317 5.405 ( 0.000 2.151 0.000) 2.151 5.447 ( 0.000 -1.509 0.000) 1.509 5.611 ( 0.000 0.512 0.000) 0.512 5.637 ( 0.000 -1.818 0.000) 1.818 5.999 ( 0.000 2.892 0.000) 2.892 6.059 ( 0.000 -2.318 0.000) 2.318 6.140 ( 0.000 0.048 0.000) 0.048 6.141 ( 0.000 0.029 0.000) 0.029 6.435 ( 0.000 1.126 0.000) 1.126 6.475 ( 0.000 -2.481 0.000) 2.481 6.584 ( 0.000 1.691 0.000) 1.691 6.613 ( 0.000 -0.350 0.000) 0.350 6.652 ( 0.000 0.796 0.000) 0.796 6.667 ( 0.000 -0.484 0.000) 0.484 6.836 ( 0.000 0.776 0.000) 0.776 6.859 ( 0.000 -1.117 0.000) 1.117 6.967 ( 0.000 1.169 0.000) 1.169 6.999 ( 0.000 4.634 0.000) 4.634 7.000 ( 0.000 -1.533 0.000) 1.533 7.025 ( 0.000 1.030 0.000) 1.030 7.043 ( 0.000 -0.552 0.000) 0.552 7.067 ( 0.000 -1.467 0.000) 1.467 7.104 ( 0.000 1.902 0.000) 1.902 7.169 ( 0.000 0.642 0.000) 0.642 7.178 ( 0.000 -2.326 0.000) 2.326 7.208 ( 0.000 -3.752 0.000) 3.752 7.288 ( 0.000 -0.313 0.000) 0.313 7.291 ( 0.000 -0.134 0.000) 0.134 7.368 ( 0.000 0.388 0.000) 0.388 7.370 ( 0.000 0.077 0.000) 0.077 7.371 ( 0.000 -0.031 0.000) 0.031 7.372 ( 0.000 0.177 0.000) 0.177 8.036 ( 0.000 0.666 0.000) 0.666 8.060 ( 0.000 -1.394 0.000) 1.394 8.108 ( 0.000 1.222 0.000) 1.222 8.116 ( 0.000 0.171 0.000) 0.171 8.120 ( 0.000 -0.159 0.000) 0.159 8.140 ( 0.000 -1.519 0.000) 1.519 8.149 ( 0.000 0.685 0.000) 0.685 8.161 ( 0.000 -0.311 0.000) 0.311 8.258 ( 0.000 2.484 0.000) 2.484 8.307 ( 0.000 -1.828 0.000) 1.828 8.369 ( 0.000 -0.104 0.000) 0.104 8.369 ( 0.000 -0.126 0.000) 0.126 8.922 ( 0.000 0.184 0.000) 0.184 8.925 ( 0.000 -0.068 0.000) 0.068 9.055 ( 0.000 2.327 0.000) 2.327 9.111 ( 0.000 -2.356 0.000) 2.356 9.262 ( 0.000 0.469 0.000) 0.469 9.276 ( 0.000 -0.737 0.000) 0.737 9.338 ( 0.000 1.581 0.000) 1.581 9.377 ( 0.000 -1.708 0.000) 1.708 9.475 ( 0.000 3.881 0.000) 3.881 9.558 ( 0.000 -3.208 0.000) 3.208 9.679 ( 0.000 0.513 0.000) 0.513 9.690 ( 0.000 -0.429 0.000) 0.429 10.409 ( 0.000 1.160 0.000) 1.160 10.441 ( 0.000 -1.675 0.000) 1.675 10.516 ( 0.000 0.998 0.000) 0.998 10.534 ( 0.000 -0.556 0.000) 0.556 11.759 ( 0.000 0.148 0.000) 0.148 11.763 ( 0.000 -0.212 0.000) 0.212 11.823 ( 0.000 0.430 0.000) 0.430 11.833 ( 0.000 -0.368 0.000) 0.368 13.913 ( 0.000 0.541 0.000) 0.541 13.925 ( 0.000 -0.523 0.000) 0.523 14.361 ( 0.000 -0.159 0.000) 0.159 14.365 ( 0.000 -0.347 0.000) 0.347 14.420 ( 0.000 1.828 0.000) 1.828 14.453 ( 0.000 -1.109 0.000) 1.109 14.543 ( 0.000 0.068 0.000) 0.068 14.545 ( 0.000 -0.080 0.000) 0.080 15.252 ( 0.000 0.021 0.000) 0.021 15.255 ( 0.000 -0.231 0.000) 0.231 15.514 ( 0.000 0.161 0.000) 0.161 15.517 ( 0.000 -0.149 0.000) 0.149 15.610 ( 0.000 0.355 0.000) 0.355 15.620 ( 0.000 -0.431 0.000) 0.431 15.795 ( 0.000 2.928 0.000) 2.928 15.865 ( 0.000 -2.951 0.000) 2.951 18.508 ( 0.000 2.574 0.000) 2.574 18.569 ( 0.000 -2.510 0.000) 2.510 18.817 ( 0.000 3.112 0.000) 3.112 18.891 ( 0.000 -3.142 0.000) 3.142 19.249 ( 0.000 9.055 0.000) 9.055 19.457 ( 0.000 -8.423 0.000) 8.423 20.255 ( 0.000 0.272 0.000) 0.272 20.262 ( 0.000 -0.299 0.000) 0.299 20.419 ( 0.000 0.409 0.000) 0.409 20.428 ( 0.000 -0.355 0.000) 0.355 20.792 ( 0.000 1.887 0.000) 1.887 20.839 ( 0.000 -2.034 0.000) 2.034 21.318 ( 0.000 1.402 0.000) 1.402 21.360 ( 0.000 -2.358 0.000) 2.358 21.471 ( 0.000 1.946 0.000) 1.946 21.506 ( 0.000 -1.214 0.000) 1.214 22.784 ( 0.000 0.648 0.000) 0.648 22.800 ( 0.000 -0.803 0.000) 0.803 22.818 ( 0.000 0.026 0.000) 0.026 22.818 ( 0.000 0.023 0.000) 0.023 23.117 ( 0.000 0.198 0.000) 0.198 23.122 ( 0.000 -0.237 0.000) 0.237 23.168 ( 0.000 0.378 0.000) 0.378 23.176 ( 0.000 -0.362 0.000) 0.362 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 10.665 6.820 0.000) 12.660 0.499 ( 10.992 9.354 0.000) 14.434 0.560 ( 4.554 -3.645 0.000) 5.833 0.603 ( 14.568 -2.381 0.000) 14.762 0.699 ( 14.547 9.828 0.000) 17.556 1.010 ( 6.084 -4.812 0.000) 7.757 1.086 ( -3.049 -6.377 0.000) 7.069 1.117 ( 0.661 -2.896 0.000) 2.971 1.270 ( -1.044 2.368 0.000) 2.588 1.274 ( -9.015 2.936 0.000) 9.481 1.433 ( 4.898 6.751 0.000) 8.341 1.498 ( -1.153 7.599 0.000) 7.686 1.532 ( 4.866 -1.457 0.000) 5.080 1.594 ( 2.559 1.826 0.000) 3.144 1.629 ( -1.592 2.349 0.000) 2.837 1.660 ( -0.008 -1.398 0.000) 1.398 1.699 ( -0.520 -3.648 0.000) 3.685 1.763 ( 3.642 -6.446 0.000) 7.403 1.799 ( 4.592 5.138 0.000) 6.891 1.835 ( -3.897 5.282 0.000) 6.564 1.915 ( -1.259 3.180 0.000) 3.420 1.963 ( -2.153 1.954 0.000) 2.908 1.978 ( -0.108 0.388 0.000) 0.403 1.984 ( 3.610 4.253 0.000) 5.578 2.011 ( -1.175 -1.295 0.000) 1.748 2.013 ( -4.136 -2.795 0.000) 4.992 2.150 ( 4.589 -1.296 0.000) 4.768 2.156 ( 0.386 -2.583 0.000) 2.612 2.183 ( -1.241 -3.581 0.000) 3.790 2.184 ( -1.457 -1.125 0.000) 1.841 2.217 ( 2.351 -6.323 0.000) 6.746 2.300 ( -0.290 -10.663 0.000) 10.667 2.327 ( 5.822 2.426 0.000) 6.308 2.373 ( 3.417 -1.534 0.000) 3.746 2.445 ( -5.920 2.594 0.000) 6.463 2.488 ( -1.222 4.125 0.000) 4.302 2.519 ( -5.448 -2.796 0.000) 6.124 2.554 ( -0.642 0.381 0.000) 0.746 2.588 ( -3.807 0.483 0.000) 3.838 2.591 ( -4.379 0.628 0.000) 4.424 2.630 ( 0.722 -1.920 0.000) 2.052 2.693 ( -3.421 -6.411 0.000) 7.267 2.756 ( 0.491 0.058 0.000) 0.494 2.772 ( 3.733 -0.820 0.000) 3.822 2.860 ( 0.291 2.496 0.000) 2.513 2.876 ( -4.645 0.374 0.000) 4.660 2.941 ( -2.850 0.199 0.000) 2.857 2.946 ( -4.669 -0.808 0.000) 4.738 3.021 ( 2.039 0.800 0.000) 2.190 3.030 ( 2.193 0.405 0.000) 2.230 3.134 ( 1.050 1.582 0.000) 1.898 3.162 ( 0.551 -1.260 0.000) 1.376 3.334 ( -4.829 2.313 0.000) 5.354 3.341 ( -1.452 0.166 0.000) 1.461 3.355 ( 0.382 -1.020 0.000) 1.089 3.384 ( -2.391 -2.405 0.000) 3.391 3.464 ( -1.169 6.101 0.000) 6.212 3.517 ( -2.758 0.573 0.000) 2.817 3.520 ( 1.152 0.254 0.000) 1.180 3.563 ( -0.798 -2.438 0.000) 2.565 3.614 ( 2.360 1.892 0.000) 3.025 3.642 ( 2.910 -1.650 0.000) 3.346 3.698 ( 3.357 4.070 0.000) 5.275 3.757 ( 4.759 1.231 0.000) 4.916 3.760 ( 1.073 1.040 0.000) 1.494 3.805 ( -2.302 -4.687 0.000) 5.221 3.849 ( -6.712 2.974 0.000) 7.341 3.883 ( -5.559 -1.017 0.000) 5.652 3.896 ( 0.340 2.454 0.000) 2.478 3.936 ( 0.077 -0.703 0.000) 0.708 3.992 ( 4.290 1.055 0.000) 4.418 4.009 ( 2.576 0.166 0.000) 2.581 4.373 ( -8.977 1.984 0.000) 9.194 4.400 ( -8.331 0.218 0.000) 8.333 4.512 ( 0.956 6.165 0.000) 6.238 4.570 ( 0.255 2.427 0.000) 2.440 4.597 ( -1.219 -0.910 0.000) 1.521 4.628 ( -0.409 -1.244 0.000) 1.310 4.669 ( -1.866 0.297 0.000) 1.890 4.672 ( -5.817 -1.437 0.000) 5.992 4.711 ( -2.308 1.379 0.000) 2.689 4.764 ( -5.646 -1.800 0.000) 5.926 4.782 ( -6.869 3.416 0.000) 7.672 4.855 ( -6.276 -2.653 0.000) 6.813 5.015 ( 6.702 0.262 0.000) 6.707 5.023 ( 6.943 -0.538 0.000) 6.964 5.349 ( -1.945 -0.350 0.000) 1.976 5.360 ( -4.367 -0.969 0.000) 4.473 5.486 ( 10.701 0.752 0.000) 10.727 5.496 ( 9.728 -0.028 0.000) 9.729 5.712 ( 5.417 0.772 0.000) 5.471 5.738 ( 4.996 -1.428 0.000) 5.196 6.004 ( 0.577 2.569 0.000) 2.633 6.059 ( -0.003 -2.128 0.000) 2.128 6.132 ( -1.195 0.163 0.000) 1.206 6.140 ( -1.084 -0.719 0.000) 1.301 6.447 ( 1.135 0.998 0.000) 1.511 6.483 ( 0.478 -2.689 0.000) 2.731 6.563 ( -1.780 0.987 0.000) 2.035 6.583 ( -2.142 -0.689 0.000) 2.250 6.627 ( -1.820 1.375 0.000) 2.281 6.660 ( -1.040 -1.433 0.000) 1.771 6.802 ( -4.157 3.178 0.000) 5.233 6.842 ( -2.670 -1.433 0.000) 3.030 6.912 ( -2.219 3.114 0.000) 3.824 6.934 ( -1.495 0.196 0.000) 1.508 6.972 ( -3.227 0.809 0.000) 3.327 6.983 ( -1.716 -0.094 0.000) 1.718 7.037 ( -0.210 1.373 0.000) 1.389 7.079 ( 0.914 -0.543 0.000) 1.063 7.101 ( 0.035 0.504 0.000) 0.505 7.150 ( -4.114 -4.295 0.000) 5.947 7.204 ( 1.163 1.683 0.000) 2.046 7.220 ( 1.864 -0.301 0.000) 1.888 7.299 ( 0.858 1.095 0.000) 1.391 7.326 ( 2.303 0.767 0.000) 2.428 7.349 ( -1.458 0.469 0.000) 1.531 7.350 ( -0.175 1.676 0.000) 1.685 7.400 ( 1.809 -1.260 0.000) 2.205 7.425 ( 1.815 -3.375 0.000) 3.832 7.880 ( -3.609 6.869 0.000) 7.759 7.989 ( -2.007 -3.574 0.000) 4.100 8.097 ( -1.750 0.962 0.000) 1.996 8.120 ( -1.477 -0.863 0.000) 1.710 8.141 ( 0.366 0.694 0.000) 0.785 8.148 ( 0.134 -0.411 0.000) 0.432 8.176 ( 1.147 0.686 0.000) 1.337 8.207 ( 0.298 -1.612 0.000) 1.639 8.322 ( 1.603 -0.559 0.000) 1.698 8.327 ( 2.709 -1.767 0.000) 3.234 8.392 ( 2.027 0.647 0.000) 2.128 8.411 ( 2.838 -0.983 0.000) 3.004 8.953 ( 3.197 0.044 0.000) 3.198 8.957 ( 3.179 -0.349 0.000) 3.199 9.083 ( 2.441 2.844 0.000) 3.748 9.156 ( 1.401 -4.008 0.000) 4.246 9.245 ( -2.771 -0.117 0.000) 2.774 9.246 ( -0.883 -0.373 0.000) 0.959 9.345 ( 0.585 1.157 0.000) 1.297 9.382 ( 0.224 -1.896 0.000) 1.909 9.477 ( 0.234 3.326 0.000) 3.334 9.541 ( -2.190 -1.344 0.000) 2.569 9.619 ( -3.117 2.965 0.000) 4.302 9.653 ( -2.175 -0.460 0.000) 2.223 10.414 ( 0.398 1.192 0.000) 1.257 10.444 ( -0.220 -1.292 0.000) 1.311 10.514 ( -0.180 0.626 0.000) 0.652 10.529 ( -0.460 -0.563 0.000) 0.727 11.752 ( -0.023 0.792 0.000) 0.792 11.765 ( 0.240 -0.461 0.000) 0.520 11.813 ( -0.923 0.480 0.000) 1.040 11.824 ( -0.842 -0.407 0.000) 0.936 13.946 ( 3.408 0.608 0.000) 3.462 13.960 ( 3.567 -0.596 0.000) 3.616 14.296 ( -6.245 0.390 0.000) 6.257 14.304 ( -5.801 -0.220 0.000) 5.805 14.425 ( 1.398 1.216 0.000) 1.852 14.447 ( 1.073 -0.567 0.000) 1.213 14.581 ( 2.116 -0.049 0.000) 2.117 14.587 ( 1.635 -0.817 0.000) 1.828 15.357 ( 8.790 2.900 0.000) 9.256 15.477 ( 8.185 -7.267 0.000) 10.945 15.533 ( 1.853 0.167 0.000) 1.860 15.537 ( 1.929 -0.169 0.000) 1.937 15.636 ( 1.228 0.347 0.000) 1.276 15.688 ( 5.167 -6.728 0.000) 8.483 15.805 ( 3.438 -0.208 0.000) 3.444 15.866 ( 0.382 -3.269 0.000) 3.292 18.538 ( 3.023 2.587 0.000) 3.979 18.599 ( 3.043 -2.526 0.000) 3.955 18.791 ( -2.693 3.045 0.000) 4.065 18.863 ( -3.011 -2.952 0.000) 4.217 19.329 ( 7.645 9.856 0.000) 12.473 19.553 ( 7.079 -8.663 0.000) 11.187 20.254 ( -3.326 2.722 0.000) 4.298 20.275 ( 1.209 -0.385 0.000) 1.269 20.350 ( -7.244 3.721 0.000) 8.144 20.389 ( -4.509 -0.811 0.000) 4.582 20.492 ( -10.713 8.138 0.000) 13.453 20.663 ( -13.653 -6.057 0.000) 14.936 21.344 ( 1.844 2.032 0.000) 2.744 21.400 ( 0.521 -2.586 0.000) 2.638 21.544 ( 2.742 -0.417 0.000) 2.774 21.555 ( 4.232 -2.433 0.000) 4.881 22.787 ( 0.266 0.559 0.000) 0.619 22.801 ( -0.018 -0.701 0.000) 0.702 22.840 ( 1.870 0.599 0.000) 1.964 22.869 ( 2.740 -2.623 0.000) 3.793 23.121 ( 0.423 0.171 0.000) 0.457 23.127 ( 0.450 -0.323 0.000) 0.554 23.164 ( -0.358 0.353 0.000) 0.502 23.169 ( -0.514 -0.032 0.000) 0.515 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 2.319 13.734 0.000) 13.928 0.567 ( 5.803 4.114 0.000) 7.114 0.671 ( -1.214 3.822 0.000) 4.010 0.686 ( 2.554 -4.519 0.000) 5.190 0.867 ( 4.063 -0.105 0.000) 4.064 0.970 ( -5.952 -7.573 0.000) 9.632 1.109 ( -1.479 0.035 0.000) 1.480 1.117 ( -1.652 -0.168 0.000) 1.661 1.321 ( 10.200 2.584 0.000) 10.522 1.371 ( 6.584 -1.083 0.000) 6.673 1.475 ( -0.557 3.644 0.000) 3.686 1.500 ( -0.024 4.005 0.000) 4.005 1.616 ( 1.935 2.959 0.000) 3.536 1.621 ( 3.191 5.197 0.000) 6.098 1.639 ( 3.216 1.000 0.000) 3.368 1.690 ( -0.077 -1.031 0.000) 1.034 1.718 ( 3.119 -2.292 0.000) 3.870 1.764 ( -2.149 0.287 0.000) 2.168 1.822 ( 0.293 2.250 0.000) 2.269 1.825 ( 1.232 -1.816 0.000) 2.195 1.881 ( 0.404 1.761 0.000) 1.807 1.931 ( -0.655 -2.044 0.000) 2.146 1.945 ( -3.602 -2.876 0.000) 4.609 1.960 ( -2.199 -3.703 0.000) 4.306 2.061 ( 6.806 0.162 0.000) 6.808 2.102 ( 5.011 3.520 0.000) 6.124 2.136 ( -1.321 0.147 0.000) 1.329 2.141 ( -1.200 -0.637 0.000) 1.359 2.203 ( 4.091 -3.590 0.000) 5.443 2.206 ( -0.037 3.522 0.000) 3.522 2.260 ( -3.459 -2.244 0.000) 4.123 2.284 ( 4.124 -4.686 0.000) 6.243 2.338 ( -4.060 2.245 0.000) 4.639 2.405 ( -1.676 1.399 0.000) 2.184 2.415 ( -2.165 1.068 0.000) 2.415 2.425 ( -8.465 0.915 0.000) 8.514 2.475 ( -1.584 -7.481 0.000) 7.646 2.480 ( -4.065 -4.944 0.000) 6.401 2.496 ( 4.998 2.974 0.000) 5.815 2.598 ( 5.109 -1.977 0.000) 5.478 2.614 ( -5.086 -6.754 0.000) 8.454 2.614 ( -0.151 -3.865 0.000) 3.868 2.721 ( -7.347 2.316 0.000) 7.703 2.766 ( -6.885 -1.641 0.000) 7.078 2.803 ( 1.567 1.503 0.000) 2.171 2.821 ( 0.338 -0.035 0.000) 0.340 2.901 ( -0.005 2.918 0.000) 2.918 2.910 ( -0.606 2.547 0.000) 2.618 3.104 ( 3.831 0.809 0.000) 3.915 3.108 ( 5.355 0.285 0.000) 5.362 3.155 ( -0.980 0.854 0.000) 1.300 3.162 ( 1.837 0.163 0.000) 1.844 3.253 ( -4.992 0.677 0.000) 5.038 3.257 ( -3.427 -0.018 0.000) 3.427 3.361 ( 0.385 -1.865 0.000) 1.904 3.372 ( -0.405 -2.643 0.000) 2.674 3.455 ( 0.484 3.597 0.000) 3.629 3.474 ( -1.408 1.829 0.000) 2.309 3.561 ( 2.098 -1.442 0.000) 2.545 3.585 ( 0.678 -3.878 0.000) 3.937 3.648 ( 1.854 3.025 0.000) 3.548 3.663 ( 0.540 1.725 0.000) 1.807 3.717 ( -3.899 0.223 0.000) 3.906 3.735 ( -1.931 1.919 0.000) 2.723 3.739 ( -0.252 -0.748 0.000) 0.789 3.791 ( -3.013 -1.978 0.000) 3.604 3.858 ( 7.934 2.564 0.000) 8.338 3.896 ( 6.829 -1.178 0.000) 6.930 3.918 ( 1.286 2.333 0.000) 2.663 3.938 ( 0.227 0.725 0.000) 0.760 4.027 ( -4.904 1.621 0.000) 5.165 4.042 ( -3.173 0.008 0.000) 3.173 4.285 ( 4.225 1.713 0.000) 4.559 4.323 ( 2.659 -1.284 0.000) 2.952 4.494 ( -9.994 1.029 0.000) 10.047 4.506 ( -7.914 -0.473 0.000) 7.929 4.554 ( 1.114 2.808 0.000) 3.021 4.584 ( -1.271 -0.169 0.000) 1.283 4.608 ( 0.205 2.484 0.000) 2.493 4.628 ( -0.214 0.925 0.000) 0.950 4.676 ( -1.937 -0.249 0.000) 1.953 4.677 ( -3.153 -0.526 0.000) 3.197 4.714 ( 0.697 0.634 0.000) 0.942 4.756 ( -3.476 -2.569 0.000) 4.322 5.161 ( 7.523 0.274 0.000) 7.528 5.174 ( 7.799 -0.818 0.000) 7.842 5.281 ( -4.753 0.148 0.000) 4.756 5.296 ( -4.411 -1.136 0.000) 4.555 5.657 ( 5.637 -0.023 0.000) 5.637 5.668 ( 5.696 -1.054 0.000) 5.793 5.774 ( 1.954 1.949 0.000) 2.760 5.797 ( 0.901 -0.006 0.000) 0.901 6.027 ( 2.049 1.261 0.000) 2.406 6.062 ( 0.186 -1.632 0.000) 1.643 6.089 ( -2.665 0.286 0.000) 2.680 6.099 ( -2.400 -0.569 0.000) 2.466 6.471 ( 1.198 0.209 0.000) 1.216 6.485 ( -0.250 -1.255 0.000) 1.280 6.537 ( -0.542 0.226 0.000) 0.587 6.547 ( -1.427 -0.550 0.000) 1.530 6.616 ( 1.001 1.874 0.000) 2.124 6.644 ( -0.910 -0.061 0.000) 0.912 6.734 ( -1.444 1.662 0.000) 2.202 6.766 ( -3.915 -1.128 0.000) 4.075 6.902 ( 0.401 2.275 0.000) 2.310 6.923 ( -1.504 1.400 0.000) 2.055 6.938 ( 0.656 -1.195 0.000) 1.363 6.958 ( -1.171 -2.147 0.000) 2.445 7.033 ( 0.651 -0.291 0.000) 0.713 7.071 ( -3.108 -3.379 0.000) 4.591 7.099 ( 0.563 0.773 0.000) 0.956 7.105 ( 0.076 0.201 0.000) 0.215 7.217 ( 0.614 3.648 0.000) 3.700 7.232 ( -0.599 1.828 0.000) 1.924 7.315 ( 0.596 1.152 0.000) 1.297 7.320 ( -0.361 2.080 0.000) 2.111 7.354 ( 0.411 0.676 0.000) 0.791 7.358 ( 0.274 -0.371 0.000) 0.461 7.423 ( 0.633 -2.054 0.000) 2.150 7.432 ( -0.407 -2.434 0.000) 2.468 7.903 ( 4.263 3.004 0.000) 5.215 7.979 ( -1.013 -3.052 0.000) 3.215 8.037 ( -2.275 0.228 0.000) 2.287 8.069 ( -3.285 -2.131 0.000) 3.916 8.148 ( 0.358 0.062 0.000) 0.364 8.151 ( 0.052 -0.315 0.000) 0.319 8.196 ( 0.922 0.253 0.000) 0.956 8.208 ( -0.253 -0.771 0.000) 0.811 8.353 ( 1.113 -0.221 0.000) 1.135 8.356 ( 0.736 -0.708 0.000) 1.021 8.426 ( 1.168 1.153 0.000) 1.641 8.436 ( 0.123 0.427 0.000) 0.444 9.033 ( 4.542 -0.267 0.000) 4.550 9.034 ( 4.396 -0.641 0.000) 4.442 9.109 ( -1.253 0.686 0.000) 1.429 9.123 ( -3.653 -1.015 0.000) 3.792 9.202 ( -0.192 2.267 0.000) 2.275 9.229 ( -1.589 0.688 0.000) 1.732 9.363 ( 1.160 -1.020 0.000) 1.545 9.380 ( -0.509 -1.934 0.000) 2.000 9.483 ( 0.383 2.144 0.000) 2.178 9.498 ( -1.494 1.505 0.000) 2.120 9.601 ( 0.230 0.027 0.000) 0.231 9.616 ( -1.390 -0.872 0.000) 1.641 10.422 ( 0.435 0.782 0.000) 0.894 10.433 ( -0.741 -0.067 0.000) 0.744 10.513 ( 0.129 -0.028 0.000) 0.132 10.519 ( -0.475 -0.442 0.000) 0.648 11.762 ( 0.912 0.420 0.000) 1.004 11.773 ( 0.293 -0.519 0.000) 0.596 11.795 ( -0.623 0.480 0.000) 0.786 11.804 ( -1.080 -0.325 0.000) 1.128 14.037 ( 5.880 0.747 0.000) 5.928 14.055 ( 5.993 -0.742 0.000) 6.038 14.164 ( -7.029 0.746 0.000) 7.068 14.181 ( -6.761 -0.660 0.000) 6.794 14.451 ( 1.067 0.828 0.000) 1.351 14.461 ( 0.141 0.095 0.000) 0.170 14.606 ( 0.520 -0.453 0.000) 0.690 14.606 ( 0.539 -0.442 0.000) 0.697 15.502 ( 4.929 2.063 0.000) 5.343 15.538 ( 0.435 -0.895 0.000) 0.995 15.581 ( 3.270 0.376 0.000) 3.291 15.586 ( 2.733 -0.048 0.000) 2.733 15.641 ( -0.881 1.453 0.000) 1.699 15.673 ( -3.685 0.306 0.000) 3.698 15.888 ( 1.598 -4.071 0.000) 4.374 15.893 ( 2.084 -7.011 0.000) 7.314 18.617 ( 4.995 2.598 0.000) 5.631 18.677 ( 4.519 -2.358 0.000) 5.097 18.719 ( -4.263 2.663 0.000) 5.027 18.782 ( -5.112 -2.555 0.000) 5.715 19.499 ( 8.901 9.694 0.000) 13.160 19.619 ( -1.934 2.339 0.000) 3.035 20.120 ( -1.505 0.570 0.000) 1.610 20.220 ( -9.043 -5.377 0.000) 10.521 20.329 ( 1.973 0.770 0.000) 2.118 20.353 ( 2.194 -1.465 0.000) 2.638 20.404 ( -1.667 1.434 0.000) 2.199 20.467 ( -6.419 -4.223 0.000) 7.684 21.376 ( 1.456 1.042 0.000) 1.790 21.397 ( -0.675 -0.645 0.000) 0.934 21.583 ( 1.255 -0.317 0.000) 1.295 21.592 ( 0.379 -1.276 0.000) 1.331 22.793 ( 0.366 0.199 0.000) 0.417 22.799 ( -0.231 -0.305 0.000) 0.382 22.874 ( 1.462 0.355 0.000) 1.505 22.891 ( -0.164 -1.187 0.000) 1.199 23.131 ( 0.546 -0.090 0.000) 0.553 23.135 ( 0.242 -0.415 0.000) 0.480 23.157 ( -0.152 0.347 0.000) 0.379 23.161 ( -0.382 0.086 0.000) 0.391 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( 0.000 0.000 11.859) 11.859 0.335 ( 0.000 0.000 18.582) 18.582 0.539 ( 0.000 0.000 12.180) 12.180 0.699 ( 0.000 0.000 34.222) 34.222 0.908 ( 0.000 0.000 16.537) 16.537 1.021 ( 0.000 0.000 10.922) 10.922 1.109 ( 0.000 0.000 -3.026) 3.026 1.218 ( 0.000 0.000 -2.541) 2.541 1.256 ( 0.000 0.000 1.021) 1.021 1.353 ( 0.000 0.000 2.862) 2.862 1.403 ( 0.000 0.000 -1.447) 1.447 1.408 ( 0.000 0.000 7.687) 7.687 1.503 ( 0.000 0.000 -1.546) 1.546 1.515 ( 0.000 0.000 -3.610) 3.610 1.574 ( 0.000 0.000 4.580) 4.580 1.633 ( 0.000 0.000 0.221) 0.221 1.720 ( 0.000 0.000 -2.244) 2.244 1.768 ( 0.000 0.000 0.976) 0.976 1.772 ( 0.000 0.000 -6.513) 6.513 1.794 ( 0.000 0.000 2.115) 2.115 1.794 ( 0.000 0.000 -0.226) 0.226 1.964 ( 0.000 0.000 6.863) 6.863 1.991 ( 0.000 0.000 -1.382) 1.382 2.021 ( 0.000 0.000 5.169) 5.169 2.073 ( 0.000 0.000 -1.688) 1.688 2.077 ( 0.000 0.000 -0.673) 0.673 2.147 ( 0.000 0.000 -6.184) 6.184 2.167 ( 0.000 0.000 -2.407) 2.407 2.211 ( 0.000 0.000 -2.180) 2.180 2.223 ( 0.000 0.000 2.679) 2.679 2.328 ( 0.000 0.000 7.799) 7.799 2.348 ( 0.000 0.000 -0.579) 0.579 2.373 ( 0.000 0.000 -4.225) 4.225 2.388 ( 0.000 0.000 -1.242) 1.242 2.427 ( 0.000 0.000 -2.589) 2.589 2.477 ( 0.000 0.000 -1.306) 1.306 2.507 ( 0.000 0.000 -0.000) 0.000 2.522 ( 0.000 0.000 1.702) 1.702 2.529 ( 0.000 0.000 -1.187) 1.187 2.555 ( 0.000 0.000 -2.656) 2.656 2.655 ( 0.000 0.000 -1.379) 1.379 2.669 ( 0.000 0.000 -4.160) 4.160 2.736 ( 0.000 0.000 -5.489) 5.489 2.767 ( 0.000 0.000 -4.394) 4.394 2.862 ( 0.000 0.000 1.346) 1.346 2.884 ( 0.000 0.000 2.725) 2.725 2.973 ( 0.000 0.000 -4.318) 4.318 3.004 ( 0.000 0.000 -5.627) 5.627 3.032 ( 0.000 0.000 5.577) 5.577 3.069 ( 0.000 0.000 -0.151) 0.151 3.090 ( 0.000 0.000 6.805) 6.805 3.170 ( 0.000 0.000 -3.914) 3.914 3.293 ( 0.000 0.000 1.720) 1.720 3.362 ( 0.000 0.000 -4.374) 4.374 3.373 ( 0.000 0.000 2.408) 2.408 3.397 ( 0.000 0.000 4.063) 4.063 3.458 ( 0.000 0.000 -3.388) 3.388 3.479 ( 0.000 0.000 3.855) 3.855 3.562 ( 0.000 0.000 -4.482) 4.482 3.580 ( 0.000 0.000 -3.871) 3.871 3.614 ( 0.000 0.000 -0.724) 0.724 3.625 ( 0.000 0.000 -0.466) 0.466 3.639 ( 0.000 0.000 2.069) 2.069 3.656 ( 0.000 0.000 0.800) 0.800 3.715 ( 0.000 0.000 -2.741) 2.741 3.778 ( 0.000 0.000 3.184) 3.184 3.827 ( 0.000 0.000 -5.436) 5.436 3.872 ( 0.000 0.000 2.752) 2.752 3.900 ( 0.000 0.000 -0.724) 0.724 3.959 ( 0.000 0.000 0.234) 0.234 4.006 ( 0.000 0.000 -1.461) 1.461 4.058 ( 0.000 0.000 -7.312) 7.312 4.349 ( 0.000 0.000 1.487) 1.487 4.463 ( 0.000 0.000 -1.145) 1.145 4.481 ( 0.000 0.000 -2.757) 2.757 4.551 ( 0.000 0.000 8.467) 8.467 4.594 ( 0.000 0.000 -4.440) 4.440 4.688 ( 0.000 0.000 3.984) 3.984 4.701 ( 0.000 0.000 1.011) 1.011 4.834 ( 0.000 0.000 0.981) 0.981 4.859 ( 0.000 0.000 10.710) 10.710 4.870 ( 0.000 0.000 8.164) 8.164 4.914 ( 0.000 0.000 -1.991) 1.991 4.929 ( 0.000 0.000 8.482) 8.482 4.958 ( 0.000 0.000 2.283) 2.283 5.000 ( 0.000 0.000 2.528) 2.528 5.308 ( 0.000 0.000 -3.508) 3.508 5.335 ( 0.000 0.000 -3.952) 3.952 5.401 ( 0.000 0.000 2.983) 2.983 5.488 ( 0.000 0.000 2.732) 2.732 5.586 ( 0.000 0.000 -2.383) 2.383 5.627 ( 0.000 0.000 -3.901) 3.901 5.923 ( 0.000 0.000 -4.046) 4.046 6.059 ( 0.000 0.000 -3.255) 3.255 6.112 ( 0.000 0.000 -3.156) 3.156 6.113 ( 0.000 0.000 -2.759) 2.759 6.442 ( 0.000 0.000 2.009) 2.009 6.513 ( 0.000 0.000 -0.256) 0.256 6.565 ( 0.000 0.000 0.123) 0.123 6.620 ( 0.000 0.000 -1.669) 1.669 6.621 ( 0.000 0.000 1.830) 1.830 6.664 ( 0.000 0.000 -0.861) 0.861 6.668 ( 0.000 0.000 -1.123) 1.123 6.892 ( 0.000 0.000 -1.239) 1.239 6.922 ( 0.000 0.000 3.232) 3.232 6.964 ( 0.000 0.000 2.443) 2.443 7.011 ( 0.000 0.000 1.013) 1.013 7.030 ( 0.000 0.000 -1.721) 1.721 7.050 ( 0.000 0.000 -3.292) 3.292 7.059 ( 0.000 0.000 -2.280) 2.280 7.098 ( 0.000 0.000 2.688) 2.688 7.151 ( 0.000 0.000 -0.619) 0.619 7.195 ( 0.000 0.000 0.967) 0.967 7.224 ( 0.000 0.000 0.268) 0.268 7.281 ( 0.000 0.000 4.902) 4.902 7.333 ( 0.000 0.000 2.028) 2.028 7.345 ( 0.000 0.000 4.808) 4.808 7.383 ( 0.000 0.000 2.359) 2.359 7.395 ( 0.000 0.000 3.552) 3.552 7.579 ( 0.000 0.000 -5.291) 5.291 7.684 ( 0.000 0.000 -2.224) 2.224 8.013 ( 0.000 0.000 -5.856) 5.856 8.050 ( 0.000 0.000 -3.844) 3.844 8.087 ( 0.000 0.000 -4.006) 4.006 8.116 ( 0.000 0.000 0.256) 0.256 8.124 ( 0.000 0.000 0.257) 0.257 8.160 ( 0.000 0.000 -1.232) 1.232 8.174 ( 0.000 0.000 1.086) 1.086 8.249 ( 0.000 0.000 1.725) 1.725 8.317 ( 0.000 0.000 -1.012) 1.012 8.357 ( 0.000 0.000 -1.415) 1.415 8.360 ( 0.000 0.000 -1.086) 1.086 8.906 ( 0.000 0.000 -1.130) 1.130 8.924 ( 0.000 0.000 -0.012) 0.012 9.054 ( 0.000 0.000 2.512) 2.512 9.128 ( 0.000 0.000 -1.144) 1.144 9.201 ( 0.000 0.000 -5.027) 5.027 9.304 ( 0.000 0.000 1.966) 1.966 9.333 ( 0.000 0.000 1.473) 1.473 9.363 ( 0.000 0.000 -0.679) 0.679 9.443 ( 0.000 0.000 1.301) 1.301 9.492 ( 0.000 0.000 2.955) 2.955 9.602 ( 0.000 0.000 0.668) 0.668 9.655 ( 0.000 0.000 -1.784) 1.784 10.450 ( 0.000 0.000 6.499) 6.499 10.531 ( 0.000 0.000 4.669) 4.669 10.584 ( 0.000 0.000 11.043) 11.043 10.654 ( 0.000 0.000 10.484) 10.484 11.660 ( 0.000 0.000 -6.563) 6.563 11.787 ( 0.000 0.000 -5.341) 5.341 11.790 ( 0.000 0.000 -3.897) 3.897 12.054 ( 0.000 0.000 -10.634) 10.634 13.953 ( 0.000 0.000 4.526) 4.526 13.957 ( 0.000 0.000 2.685) 2.685 14.285 ( 0.000 0.000 -4.859) 4.859 14.304 ( 0.000 0.000 -5.184) 5.184 14.462 ( 0.000 0.000 3.831) 3.831 14.466 ( 0.000 0.000 3.269) 3.269 14.505 ( 0.000 0.000 2.620) 2.620 14.663 ( 0.000 0.000 -2.198) 2.198 15.250 ( 0.000 0.000 -0.303) 0.303 15.258 ( 0.000 0.000 -0.143) 0.143 15.462 ( 0.000 0.000 -4.151) 4.151 15.479 ( 0.000 0.000 -3.984) 3.984 15.584 ( 0.000 0.000 3.500) 3.500 15.770 ( 0.000 0.000 1.073) 1.073 15.888 ( 0.000 0.000 -1.268) 1.268 15.968 ( 0.000 0.000 -1.797) 1.797 18.499 ( 0.000 0.000 2.280) 2.280 18.615 ( 0.000 0.000 1.914) 1.914 18.784 ( 0.000 0.000 0.459) 0.459 18.913 ( 0.000 0.000 -1.780) 1.780 19.134 ( 0.000 0.000 -0.278) 0.278 19.498 ( 0.000 0.000 -5.835) 5.835 19.538 ( 0.000 0.000 -10.808) 10.808 20.052 ( 0.000 0.000 -17.560) 17.560 20.396 ( 0.000 0.000 12.160) 12.160 20.562 ( 0.000 0.000 11.626) 11.626 20.957 ( 0.000 0.000 7.297) 7.297 21.290 ( 0.000 0.000 -1.242) 1.242 21.356 ( 0.000 0.000 -4.569) 4.569 21.386 ( 0.000 0.000 -1.072) 1.072 21.424 ( 0.000 0.000 -1.067) 1.067 21.484 ( 0.000 0.000 -3.670) 3.670 22.815 ( 0.000 0.000 3.889) 3.889 22.851 ( 0.000 0.000 3.903) 3.903 22.853 ( 0.000 0.000 3.897) 3.897 22.869 ( 0.000 0.000 4.741) 4.741 23.122 ( 0.000 0.000 -0.339) 0.339 23.127 ( 0.000 0.000 0.948) 0.948 23.162 ( 0.000 0.000 -0.093) 0.093 23.349 ( 0.000 0.000 -2.245) 2.245 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 3.781 0.000 9.377) 10.111 0.540 ( 11.445 0.000 14.505) 18.477 0.692 ( 6.100 0.000 8.348) 10.339 0.819 ( 7.904 0.000 20.876) 22.323 0.905 ( 0.795 0.000 9.038) 9.073 1.055 ( 0.435 0.000 -1.853) 1.904 1.072 ( 6.873 0.000 11.315) 13.239 1.248 ( -6.868 0.000 2.299) 7.243 1.251 ( 1.214 0.000 -1.719) 2.104 1.310 ( 6.838 0.000 0.813) 6.886 1.350 ( -4.490 0.000 8.174) 9.326 1.383 ( -0.245 0.000 3.826) 3.833 1.539 ( -1.782 0.000 -3.826) 4.221 1.573 ( 7.855 0.000 1.182) 7.943 1.609 ( 1.092 0.000 1.222) 1.639 1.663 ( 3.266 0.000 -1.794) 3.726 1.721 ( -1.266 0.000 1.004) 1.616 1.759 ( -1.558 0.000 -4.012) 4.304 1.785 ( 2.753 0.000 0.871) 2.888 1.818 ( 2.620 0.000 1.471) 3.005 1.853 ( 6.308 0.000 0.605) 6.337 1.956 ( -2.863 0.000 -0.794) 2.971 1.968 ( -0.163 0.000 5.581) 5.583 2.024 ( 1.009 0.000 3.631) 3.769 2.030 ( -0.889 0.000 -0.043) 0.890 2.122 ( 1.728 0.000 0.427) 1.780 2.134 ( -0.517 0.000 -3.883) 3.917 2.155 ( -0.924 0.000 -0.449) 1.028 2.187 ( -2.047 0.000 -1.020) 2.287 2.266 ( -4.868 0.000 5.623) 7.438 2.293 ( 5.386 0.000 -0.362) 5.398 2.327 ( -1.755 0.000 -3.944) 4.316 2.347 ( -2.110 0.000 -0.833) 2.269 2.419 ( 0.568 0.000 -0.796) 0.978 2.426 ( -3.479 0.000 -1.532) 3.801 2.458 ( 2.356 0.000 -0.483) 2.405 2.491 ( -1.215 0.000 -0.932) 1.531 2.508 ( 0.262 0.000 -1.880) 1.898 2.588 ( -4.170 0.000 -0.047) 4.170 2.594 ( 2.648 0.000 0.519) 2.699 2.615 ( 5.237 0.000 -2.688) 5.886 2.689 ( 0.056 0.000 -3.805) 3.805 2.739 ( -0.771 0.000 -2.871) 2.973 2.807 ( 3.380 0.000 -3.885) 5.150 2.854 ( -0.668 0.000 -0.398) 0.777 2.859 ( -1.792 0.000 3.208) 3.674 2.927 ( -5.091 0.000 -3.034) 5.926 2.949 ( -9.288 0.000 1.002) 9.342 2.978 ( -0.662 0.000 -4.641) 4.688 3.024 ( -3.036 0.000 2.005) 3.638 3.099 ( 2.649 0.000 1.939) 3.282 3.230 ( 3.901 0.000 -2.712) 4.751 3.236 ( -4.902 0.000 -1.675) 5.180 3.314 ( -2.835 0.000 -0.582) 2.894 3.364 ( -2.290 0.000 1.334) 2.651 3.435 ( -6.620 0.000 -3.916) 7.691 3.457 ( -1.996 0.000 0.951) 2.211 3.463 ( 4.893 0.000 2.838) 5.656 3.540 ( 3.092 0.000 0.022) 3.092 3.571 ( -1.490 0.000 2.081) 2.559 3.600 ( 1.656 0.000 -0.429) 1.710 3.638 ( 3.778 0.000 -0.768) 3.855 3.660 ( -2.308 0.000 -2.875) 3.687 3.704 ( 4.836 0.000 -1.164) 4.974 3.720 ( 1.886 0.000 2.521) 3.148 3.802 ( 0.843 0.000 1.671) 1.872 3.827 ( -1.696 0.000 -3.643) 4.019 3.873 ( 0.223 0.000 1.871) 1.885 3.907 ( -0.022 0.000 -1.094) 1.094 3.921 ( -3.129 0.000 0.081) 3.130 3.982 ( -1.062 0.000 -1.868) 2.149 3.990 ( -0.245 0.000 -0.966) 0.996 4.343 ( -7.974 0.000 1.031) 8.040 4.362 ( -0.096 0.000 1.707) 1.710 4.473 ( -3.777 0.000 0.773) 3.856 4.492 ( 0.843 0.000 -2.034) 2.202 4.609 ( -0.388 0.000 2.272) 2.305 4.622 ( -2.839 0.000 4.314) 5.165 4.659 ( -5.757 0.000 -1.853) 6.047 4.731 ( -11.172 0.000 3.168) 11.612 4.780 ( -1.610 0.000 6.463) 6.660 4.853 ( 0.009 0.000 11.907) 11.907 4.917 ( -0.565 0.000 3.015) 3.067 4.919 ( -1.999 0.000 9.853) 10.054 5.022 ( 5.933 0.000 1.257) 6.065 5.059 ( 6.084 0.000 2.733) 6.670 5.358 ( -2.452 0.000 -0.336) 2.474 5.368 ( -5.654 0.000 -0.706) 5.698 5.441 ( 10.670 0.000 -3.278) 11.162 5.449 ( 8.392 0.000 -3.688) 9.166 5.684 ( 4.027 0.000 -2.233) 4.604 5.710 ( 4.446 0.000 -4.373) 6.236 5.934 ( 1.568 0.000 -3.811) 4.121 6.058 ( -0.074 0.000 -3.081) 3.082 6.097 ( -1.601 0.000 -3.569) 3.912 6.108 ( -1.513 0.000 -4.119) 4.389 6.457 ( 1.493 0.000 2.100) 2.577 6.540 ( 0.083 0.000 -2.156) 2.158 6.556 ( -0.678 0.000 -0.375) 0.775 6.587 ( -2.443 0.000 1.220) 2.731 6.605 ( -1.631 0.000 -0.151) 1.638 6.655 ( -1.349 0.000 -0.648) 1.496 6.682 ( 1.300 0.000 -0.556) 1.414 6.852 ( -3.789 0.000 -1.236) 3.986 6.902 ( -0.946 0.000 3.085) 3.226 6.952 ( -3.197 0.000 -0.318) 3.212 6.973 ( -2.770 0.000 -0.079) 2.771 7.020 ( 3.456 0.000 3.869) 5.188 7.038 ( -1.083 0.000 2.331) 2.570 7.053 ( -0.266 0.000 -2.655) 2.668 7.079 ( 0.774 0.000 -1.981) 2.127 7.167 ( -1.970 0.000 -2.688) 3.333 7.176 ( -2.166 0.000 0.986) 2.380 7.251 ( 0.736 0.000 1.058) 1.289 7.299 ( 0.919 0.000 3.464) 3.584 7.337 ( 0.478 0.000 1.947) 2.004 7.352 ( -1.367 0.000 4.243) 4.458 7.372 ( 0.417 0.000 2.226) 2.265 7.420 ( 2.880 0.000 1.939) 3.472 7.566 ( -1.105 0.000 1.811) 2.122 7.745 ( 5.663 0.000 -0.811) 5.721 7.990 ( 0.325 0.000 -4.092) 4.105 8.062 ( 0.573 0.000 -2.762) 2.821 8.096 ( -0.023 0.000 -3.088) 3.088 8.118 ( -1.004 0.000 -0.137) 1.013 8.129 ( 0.046 0.000 -3.460) 3.460 8.159 ( -1.382 0.000 -0.072) 1.383 8.237 ( -0.714 0.000 -0.799) 1.072 8.308 ( 6.738 0.000 -6.353) 9.261 8.320 ( 0.896 0.000 -0.878) 1.255 8.364 ( 0.524 0.000 -1.150) 1.264 8.373 ( 1.034 0.000 -1.265) 1.633 8.937 ( 3.117 0.000 -1.468) 3.445 8.957 ( 3.221 0.000 -0.634) 3.283 9.074 ( 1.729 0.000 2.468) 3.013 9.167 ( 0.576 0.000 -5.975) 6.003 9.177 ( -2.335 0.000 -4.473) 5.045 9.271 ( -2.326 0.000 1.597) 2.821 9.374 ( 3.090 0.000 1.598) 3.478 9.376 ( 1.189 0.000 -0.666) 1.363 9.438 ( -0.525 0.000 1.026) 1.153 9.478 ( -1.013 0.000 2.411) 2.616 9.603 ( 0.159 0.000 0.551) 0.574 9.644 ( -0.996 0.000 -1.225) 1.579 10.459 ( 0.951 0.000 6.861) 6.927 10.561 ( 2.045 0.000 5.480) 5.849 10.565 ( -1.761 0.000 10.595) 10.740 10.649 ( -0.724 0.000 10.270) 10.295 11.672 ( 1.208 0.000 -6.274) 6.389 11.769 ( -1.665 0.000 -5.061) 5.327 11.776 ( -1.404 0.000 -4.075) 4.310 11.872 ( -8.682 0.000 -0.074) 8.682 13.969 ( 2.505 0.000 3.406) 4.228 13.987 ( 3.098 0.000 2.109) 3.748 14.255 ( -3.133 0.000 -3.792) 4.919 14.258 ( -4.473 0.000 -3.202) 5.501 14.460 ( 0.288 0.000 3.854) 3.865 14.478 ( 0.514 0.000 2.447) 2.500 14.566 ( 3.213 0.000 -0.235) 3.222 14.630 ( -1.475 0.000 0.476) 1.550 15.308 ( 5.432 0.000 -1.862) 5.743 15.443 ( 7.812 0.000 -10.385) 12.995 15.474 ( 0.949 0.000 -4.340) 4.442 15.507 ( 2.966 0.000 -5.299) 6.073 15.596 ( 1.305 0.000 3.530) 3.764 15.748 ( -2.277 0.000 1.361) 2.653 15.891 ( 0.591 0.000 -1.554) 1.663 16.002 ( 1.144 0.000 -5.354) 5.475 18.528 ( 2.908 0.000 2.177) 3.633 18.645 ( 2.973 0.000 1.824) 3.488 18.761 ( -2.416 0.000 0.696) 2.514 18.890 ( -2.553 0.000 -0.702) 2.648 19.184 ( 5.078 0.000 -2.251) 5.555 19.512 ( -2.696 0.000 -10.134) 10.487 19.664 ( 11.185 0.000 -17.057) 20.397 20.034 ( -2.122 0.000 -18.480) 18.601 20.407 ( 1.242 0.000 12.031) 12.094 20.543 ( -1.936 0.000 11.560) 11.721 20.871 ( -7.344 0.000 10.547) 12.852 20.973 ( -17.505 0.000 20.670) 27.087 21.307 ( 1.606 0.000 -1.472) 2.179 21.414 ( -1.040 0.000 -1.323) 1.683 21.480 ( 2.039 0.000 -7.580) 7.850 21.524 ( 1.187 0.000 -7.316) 7.412 22.819 ( 0.431 0.000 3.895) 3.919 22.849 ( -0.285 0.000 3.829) 3.839 22.886 ( 1.938 0.000 4.900) 5.269 22.929 ( 3.970 0.000 1.421) 4.216 23.122 ( -0.300 0.000 0.653) 0.719 23.129 ( 0.706 0.000 -0.196) 0.733 23.162 ( -0.073 0.000 -0.036) 0.081 23.248 ( -6.032 0.000 2.950) 6.715 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 10.013 0.000 6.154) 11.753 0.580 ( -11.974 0.000 5.073) 13.004 0.699 ( 6.332 0.000 10.585) 12.334 0.808 ( -5.076 0.000 5.167) 7.243 1.014 ( 6.995 0.000 11.403) 13.378 1.123 ( -4.404 0.000 6.716) 8.031 1.148 ( 5.065 0.000 5.553) 7.516 1.248 ( -5.208 0.000 5.868) 7.845 1.256 ( 7.334 0.000 -2.527) 7.757 1.336 ( 5.234 0.000 -0.856) 5.304 1.361 ( -3.062 0.000 -1.742) 3.523 1.442 ( -5.837 0.000 -1.199) 5.959 1.498 ( 10.749 0.000 1.748) 10.890 1.626 ( -2.767 0.000 2.015) 3.423 1.680 ( 0.457 0.000 -0.190) 0.495 1.704 ( -1.464 0.000 2.576) 2.963 1.743 ( 4.090 0.000 0.157) 4.093 1.805 ( -1.359 0.000 1.960) 2.385 1.823 ( 13.836 0.000 4.977) 14.704 1.895 ( 4.722 0.000 2.774) 5.476 1.924 ( 1.221 0.000 0.127) 1.228 1.952 ( -0.021 0.000 -2.627) 2.627 1.969 ( -1.416 0.000 4.247) 4.477 2.063 ( 3.962 0.000 3.635) 5.376 2.064 ( 5.043 0.000 -1.816) 5.360 2.070 ( -6.578 0.000 7.371) 9.880 2.134 ( -0.179 0.000 -2.371) 2.377 2.153 ( -0.826 0.000 0.906) 1.226 2.175 ( 2.232 0.000 3.088) 3.810 2.208 ( 0.017 0.000 -1.856) 1.856 2.256 ( -4.480 0.000 -2.413) 5.089 2.285 ( -3.402 0.000 -2.867) 4.449 2.362 ( -4.317 0.000 -0.523) 4.348 2.385 ( 0.445 0.000 0.200) 0.488 2.405 ( -7.271 0.000 0.734) 7.307 2.439 ( -1.654 0.000 -0.418) 1.706 2.467 ( 7.340 0.000 0.496) 7.356 2.538 ( 4.345 0.000 -0.380) 4.362 2.624 ( -0.563 0.000 -1.700) 1.791 2.629 ( 1.241 0.000 0.178) 1.254 2.639 ( 2.155 0.000 -1.007) 2.379 2.675 ( -6.381 0.000 -0.785) 6.429 2.696 ( -3.646 0.000 -0.426) 3.671 2.753 ( -0.851 0.000 -1.942) 2.120 2.774 ( -7.389 0.000 -1.414) 7.523 2.818 ( -3.267 0.000 -3.454) 4.755 2.842 ( 0.297 0.000 0.445) 0.535 2.860 ( -1.127 0.000 0.054) 1.128 3.029 ( 5.137 0.000 -5.922) 7.839 3.057 ( 6.238 0.000 -4.189) 7.514 3.129 ( -4.031 0.000 -3.252) 5.179 3.172 ( 2.721 0.000 1.067) 2.922 3.206 ( -8.716 0.000 -4.309) 9.723 3.249 ( -4.072 0.000 0.590) 4.115 3.312 ( 3.327 0.000 -3.138) 4.573 3.369 ( -2.179 0.000 -2.224) 3.113 3.464 ( 1.080 0.000 1.397) 1.765 3.499 ( -2.774 0.000 1.308) 3.067 3.556 ( 4.320 0.000 1.802) 4.681 3.621 ( -1.280 0.000 -1.465) 1.946 3.643 ( 4.773 0.000 2.696) 5.482 3.667 ( 3.499 0.000 -0.626) 3.555 3.707 ( -1.099 0.000 1.342) 1.734 3.732 ( -1.567 0.000 -0.257) 1.587 3.767 ( -1.629 0.000 0.572) 1.727 3.780 ( 7.742 0.000 -0.840) 7.788 3.813 ( -3.615 0.000 -0.099) 3.617 3.884 ( 0.953 0.000 0.183) 0.970 3.891 ( -1.634 0.000 -2.088) 2.651 3.907 ( 5.083 0.000 -0.367) 5.096 3.950 ( -5.669 0.000 -3.799) 6.824 3.994 ( -1.778 0.000 -3.820) 4.213 4.296 ( 5.503 0.000 3.073) 6.303 4.339 ( 1.408 0.000 1.438) 2.013 4.437 ( -5.289 0.000 -3.299) 6.233 4.485 ( -11.108 0.000 0.640) 11.126 4.531 ( 1.578 0.000 0.473) 1.648 4.546 ( -0.209 0.000 1.592) 1.606 4.582 ( -2.843 0.000 1.931) 3.437 4.589 ( -2.431 0.000 1.274) 2.745 4.794 ( 2.413 0.000 11.233) 11.489 4.858 ( -3.830 0.000 12.203) 12.790 4.864 ( 1.124 0.000 10.690) 10.749 4.893 ( -1.686 0.000 7.832) 8.011 5.152 ( 6.861 0.000 -0.604) 6.887 5.189 ( 6.719 0.000 0.700) 6.755 5.267 ( -5.173 0.000 -1.397) 5.359 5.295 ( -4.247 0.000 -1.161) 4.403 5.608 ( 6.826 0.000 -5.015) 8.470 5.642 ( 8.829 0.000 -4.765) 10.033 5.696 ( -2.280 0.000 -4.488) 5.034 5.746 ( -1.556 0.000 -4.422) 4.687 5.985 ( 3.349 0.000 -3.177) 4.617 6.050 ( -3.196 0.000 -3.691) 4.882 6.060 ( 0.278 0.000 -2.834) 2.847 6.073 ( -1.389 0.000 -3.490) 3.756 6.493 ( 2.173 0.000 2.037) 2.978 6.531 ( -0.255 0.000 -0.559) 0.615 6.538 ( -2.522 0.000 1.881) 3.146 6.538 ( -0.926 0.000 -0.472) 1.040 6.590 ( 0.593 0.000 0.060) 0.596 6.620 ( -2.065 0.000 -0.212) 2.075 6.709 ( 1.872 0.000 -0.542) 1.949 6.766 ( -4.156 0.000 -1.185) 4.322 6.897 ( 0.362 0.000 2.083) 2.114 6.910 ( -1.137 0.000 0.502) 1.243 6.968 ( 1.430 0.000 -0.357) 1.474 7.007 ( -2.217 0.000 0.601) 2.297 7.059 ( 1.499 0.000 -1.786) 2.332 7.083 ( 1.282 0.000 2.816) 3.094 7.091 ( 1.000 0.000 -1.713) 1.983 7.123 ( -2.198 0.000 -1.232) 2.520 7.135 ( -0.136 0.000 0.523) 0.540 7.203 ( -4.838 0.000 3.275) 5.842 7.317 ( 1.126 0.000 2.301) 2.562 7.337 ( -0.713 0.000 2.213) 2.325 7.351 ( 1.772 0.000 1.619) 2.400 7.381 ( -0.686 0.000 2.619) 2.707 7.478 ( 3.212 0.000 3.181) 4.521 7.535 ( -2.387 0.000 4.186) 4.819 7.874 ( 7.285 0.000 0.568) 7.307 8.008 ( -6.141 0.000 0.874) 6.203 8.016 ( 2.150 0.000 -4.285) 4.794 8.063 ( -2.535 0.000 -3.562) 4.372 8.116 ( 1.192 0.000 -2.572) 2.834 8.139 ( -0.951 0.000 -1.701) 1.949 8.161 ( 2.520 0.000 -3.145) 4.030 8.208 ( -2.167 0.000 -1.875) 2.866 8.349 ( 1.614 0.000 -0.749) 1.780 8.368 ( -0.286 0.000 -0.866) 0.913 8.378 ( 1.605 0.000 -3.060) 3.455 8.388 ( 0.358 0.000 -1.649) 1.687 9.014 ( 4.577 0.000 -2.187) 5.073 9.035 ( 4.501 0.000 -1.992) 4.922 9.089 ( -2.025 0.000 -1.409) 2.467 9.117 ( -3.865 0.000 -3.353) 5.116 9.158 ( 1.318 0.000 0.194) 1.332 9.214 ( -3.430 0.000 2.062) 4.002 9.401 ( 1.306 0.000 -0.285) 1.337 9.423 ( -0.974 0.000 0.386) 1.048 9.428 ( 2.259 0.000 0.585) 2.334 9.459 ( -1.094 0.000 1.041) 1.510 9.609 ( 0.513 0.000 0.252) 0.572 9.624 ( -0.982 0.000 -0.306) 1.029 10.485 ( 1.737 0.000 7.954) 8.142 10.525 ( -2.276 0.000 9.410) 9.681 10.595 ( 1.645 0.000 7.918) 8.088 10.626 ( -1.518 0.000 9.585) 9.704 11.703 ( 1.930 0.000 -5.529) 5.856 11.741 ( -2.024 0.000 -4.667) 5.087 11.750 ( 0.285 0.000 -4.552) 4.560 11.779 ( -2.642 0.000 -3.426) 4.327 14.045 ( 5.104 0.000 1.714) 5.384 14.069 ( 5.203 0.000 0.652) 5.243 14.154 ( -5.928 0.000 -0.287) 5.935 14.172 ( -5.233 0.000 -1.427) 5.424 14.471 ( 0.654 0.000 2.793) 2.869 14.480 ( -0.264 0.000 2.211) 2.227 14.605 ( 1.058 0.000 -0.572) 1.202 14.616 ( -0.351 0.000 -0.113) 0.369 15.419 ( 5.115 0.000 -4.384) 6.737 15.479 ( -1.042 0.000 -4.894) 5.004 15.523 ( 2.571 0.000 -6.278) 6.785 15.550 ( 0.264 0.000 -6.843) 6.848 15.632 ( 2.485 0.000 3.452) 4.253 15.691 ( -3.379 0.000 2.422) 4.157 15.922 ( 2.702 0.000 -2.577) 3.734 15.981 ( -2.803 0.000 -4.316) 5.146 18.603 ( 4.696 0.000 1.820) 5.036 18.694 ( -4.410 0.000 1.240) 4.581 18.722 ( 4.837 0.000 1.469) 5.055 18.817 ( -4.762 0.000 0.686) 4.811 19.308 ( 7.152 0.000 -5.594) 9.080 19.433 ( -5.517 0.000 -8.315) 9.979 19.839 ( 7.461 0.000 -19.155) 20.557 19.962 ( -5.345 0.000 -19.419) 20.141 20.443 ( 2.418 0.000 11.740) 11.987 20.495 ( -2.836 0.000 11.538) 11.881 20.752 ( -3.072 0.000 17.135) 17.408 20.774 ( -5.047 0.000 17.773) 18.476 21.345 ( 2.209 0.000 -1.823) 2.865 21.385 ( -1.876 0.000 -1.761) 2.573 21.511 ( 1.187 0.000 -7.801) 7.891 21.527 ( -0.473 0.000 -7.676) 7.690 22.830 ( 0.618 0.000 3.853) 3.902 22.841 ( -0.520 0.000 3.783) 3.819 22.929 ( 2.278 0.000 5.226) 5.701 22.960 ( -0.531 0.000 4.347) 4.380 23.128 ( 1.180 0.000 -0.265) 1.209 23.145 ( 0.817 0.000 0.013) 0.818 23.157 ( -0.432 0.000 0.052) 0.435 23.166 ( -2.819 0.000 0.981) 2.985 ======================= Grid point 20 (10/24) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 2.602 17.741) 17.930 0.455 ( 0.000 -5.885 14.307) 15.470 0.536 ( 0.000 16.682 7.444) 18.267 0.788 ( 0.000 -7.755 18.113) 19.703 0.808 ( 0.000 9.955 26.227) 28.053 1.020 ( 0.000 -1.260 7.696) 7.798 1.099 ( 0.000 -3.168 2.355) 3.947 1.175 ( 0.000 -8.869 1.763) 9.043 1.327 ( 0.000 7.659 -2.574) 8.080 1.353 ( 0.000 5.680 5.239) 7.727 1.456 ( 0.000 -3.239 -2.411) 4.038 1.482 ( 0.000 -2.487 3.496) 4.291 1.507 ( 0.000 5.462 -3.811) 6.660 1.585 ( 0.000 6.340 5.146) 8.166 1.628 ( 0.000 -1.439 -3.347) 3.643 1.654 ( 0.000 1.100 -1.585) 1.930 1.669 ( 0.000 8.738 -0.569) 8.756 1.710 ( 0.000 -2.205 -0.472) 2.255 1.727 ( 0.000 -4.606 3.822) 5.986 1.847 ( 0.000 2.917 -2.755) 4.012 1.871 ( 0.000 8.516 -1.822) 8.709 1.975 ( 0.000 -3.150 -2.058) 3.762 1.977 ( 0.000 -1.418 -0.072) 1.420 2.023 ( 0.000 1.887 3.152) 3.674 2.081 ( 0.000 -10.347 -1.354) 10.435 2.096 ( 0.000 1.187 -2.114) 2.424 2.107 ( 0.000 -1.431 -0.774) 1.627 2.123 ( 0.000 1.197 8.703) 8.785 2.183 ( 0.000 0.504 -1.594) 1.672 2.204 ( 0.000 -0.797 -2.386) 2.516 2.258 ( 0.000 -11.322 -2.583) 11.612 2.269 ( 0.000 1.391 -0.261) 1.415 2.276 ( 0.000 -7.488 7.494) 10.593 2.321 ( 0.000 -2.209 -0.247) 2.223 2.457 ( 0.000 2.719 -3.509) 4.439 2.493 ( 0.000 -0.585 -3.459) 3.508 2.511 ( 0.000 2.810 -2.865) 4.013 2.558 ( 0.000 -0.464 -2.029) 2.082 2.590 ( 0.000 3.570 -1.478) 3.864 2.621 ( 0.000 1.383 0.042) 1.384 2.655 ( 0.000 1.332 0.868) 1.590 2.674 ( 0.000 3.153 -3.548) 4.746 2.727 ( 0.000 -0.490 -4.534) 4.560 2.749 ( 0.000 0.374 -4.083) 4.100 2.772 ( 0.000 -7.120 2.227) 7.460 2.827 ( 0.000 -4.618 -0.616) 4.659 2.972 ( 0.000 -0.082 -4.029) 4.030 2.984 ( 0.000 -1.565 -3.663) 3.984 3.067 ( 0.000 1.903 -3.383) 3.882 3.110 ( 0.000 2.249 6.759) 7.123 3.119 ( 0.000 1.832 6.523) 6.776 3.122 ( 0.000 -2.626 -2.603) 3.697 3.322 ( 0.000 1.122 -1.007) 1.507 3.341 ( 0.000 -0.370 0.414) 0.555 3.399 ( 0.000 -0.117 -0.648) 0.659 3.446 ( 0.000 -5.352 -0.446) 5.371 3.475 ( 0.000 5.625 1.946) 5.952 3.530 ( 0.000 3.255 -1.676) 3.661 3.560 ( 0.000 -1.212 0.640) 1.370 3.565 ( 0.000 -0.499 -2.613) 2.660 3.586 ( 0.000 1.168 -2.612) 2.862 3.599 ( 0.000 6.205 1.182) 6.317 3.641 ( 0.000 -1.882 -0.835) 2.059 3.688 ( 0.000 1.406 1.451) 2.020 3.764 ( 0.000 -0.990 2.018) 2.248 3.815 ( 0.000 -5.614 -0.272) 5.621 3.818 ( 0.000 2.676 -5.542) 6.155 3.839 ( 0.000 0.380 -4.974) 4.988 3.899 ( 0.000 2.271 2.156) 3.131 3.949 ( 0.000 -1.695 0.790) 1.870 4.000 ( 0.000 0.567 -3.463) 3.509 4.031 ( 0.000 -1.978 -5.546) 5.889 4.407 ( 0.000 4.540 1.593) 4.811 4.493 ( 0.000 -1.690 4.158) 4.489 4.506 ( 0.000 2.127 -2.962) 3.647 4.551 ( 0.000 4.086 -1.310) 4.291 4.562 ( 0.000 -2.615 -3.731) 4.556 4.657 ( 0.000 -3.777 1.363) 4.015 4.765 ( 0.000 3.306 6.132) 6.966 4.831 ( 0.000 -2.605 7.250) 7.704 4.856 ( 0.000 1.905 0.041) 1.905 4.881 ( 0.000 2.754 11.349) 11.679 4.898 ( 0.000 -1.529 -1.385) 2.063 4.943 ( 0.000 -1.135 6.734) 6.829 4.961 ( 0.000 0.312 2.242) 2.264 4.985 ( 0.000 -2.014 3.386) 3.939 5.321 ( 0.000 0.955 -3.737) 3.857 5.335 ( 0.000 -0.218 -3.908) 3.914 5.425 ( 0.000 2.063 2.607) 3.324 5.469 ( 0.000 -1.659 2.614) 3.096 5.586 ( 0.000 0.225 -2.657) 2.667 5.604 ( 0.000 -1.431 -3.422) 3.709 5.965 ( 0.000 3.264 -3.685) 4.922 6.033 ( 0.000 -2.447 -3.147) 3.987 6.111 ( 0.000 -0.071 -3.135) 3.136 6.111 ( 0.000 -0.074 -3.278) 3.279 6.451 ( 0.000 0.909 1.758) 1.979 6.482 ( 0.000 -1.936 0.900) 2.135 6.588 ( 0.000 1.859 0.341) 1.890 6.622 ( 0.000 -0.736 0.927) 1.184 6.635 ( 0.000 0.878 -1.476) 1.718 6.652 ( 0.000 -0.521 -1.306) 1.406 6.802 ( 0.000 4.767 -3.418) 5.865 6.864 ( 0.000 -2.003 -0.559) 2.079 6.948 ( 0.000 2.281 0.205) 2.290 6.995 ( 0.000 -1.355 -1.305) 1.881 7.012 ( 0.000 3.316 1.055) 3.480 7.043 ( 0.000 0.525 0.891) 1.034 7.048 ( 0.000 -0.631 -2.045) 2.140 7.063 ( 0.000 -1.644 3.121) 3.528 7.066 ( 0.000 1.746 -2.957) 3.433 7.135 ( 0.000 -2.269 -1.754) 2.868 7.217 ( 0.000 0.080 2.240) 2.241 7.251 ( 0.000 -2.798 3.593) 4.554 7.295 ( 0.000 5.837 -2.402) 6.312 7.327 ( 0.000 0.303 4.147) 4.158 7.338 ( 0.000 -0.485 4.157) 4.185 7.388 ( 0.000 0.451 2.587) 2.626 7.395 ( 0.000 -0.139 2.871) 2.874 7.419 ( 0.000 -6.281 -0.378) 6.292 7.889 ( 0.000 7.014 -10.513) 12.638 7.981 ( 0.000 -2.588 -7.024) 7.485 8.057 ( 0.000 0.644 -4.059) 4.109 8.077 ( 0.000 -0.942 -4.221) 4.324 8.118 ( 0.000 0.169 0.233) 0.288 8.122 ( 0.000 -0.189 0.231) 0.299 8.169 ( 0.000 1.145 0.648) 1.315 8.189 ( 0.000 -0.076 0.352) 0.360 8.252 ( 0.000 1.299 0.415) 1.364 8.295 ( 0.000 -1.911 -0.971) 2.144 8.356 ( 0.000 0.029 -1.219) 1.220 8.359 ( 0.000 -0.138 -1.086) 1.095 8.912 ( 0.000 0.464 -0.825) 0.947 8.921 ( 0.000 -0.304 -0.264) 0.403 9.070 ( 0.000 1.373 1.055) 1.731 9.105 ( 0.000 -1.651 -0.932) 1.896 9.228 ( 0.000 2.165 -2.558) 3.351 9.278 ( 0.000 -2.108 0.763) 2.242 9.350 ( 0.000 1.417 1.227) 1.874 9.381 ( 0.000 -0.931 0.154) 0.944 9.488 ( 0.000 3.570 1.018) 3.713 9.566 ( 0.000 -3.079 0.738) 3.166 9.587 ( 0.000 5.285 -4.279) 6.800 9.648 ( 0.000 -0.972 -2.683) 2.854 10.464 ( 0.000 1.256 6.415) 6.537 10.500 ( 0.000 -1.924 5.992) 6.293 10.611 ( 0.000 1.701 10.089) 10.231 10.642 ( 0.000 -1.053 10.300) 10.353 11.676 ( 0.000 1.587 -6.216) 6.415 11.731 ( 0.000 -3.259 -5.420) 6.324 11.826 ( 0.000 1.894 -2.787) 3.370 11.898 ( 0.000 -6.132 -0.691) 6.171 13.950 ( 0.000 0.128 3.841) 3.843 13.956 ( 0.000 -0.277 3.257) 3.269 14.290 ( 0.000 0.389 -4.861) 4.876 14.300 ( 0.000 -0.416 -5.029) 5.046 14.475 ( 0.000 1.004 3.426) 3.570 14.496 ( 0.000 -0.783 2.837) 2.943 14.523 ( 0.000 3.559 1.020) 3.702 14.601 ( 0.000 -3.807 0.839) 3.899 15.250 ( 0.000 0.078 -0.237) 0.250 15.254 ( 0.000 -0.256 -0.153) 0.298 15.467 ( 0.000 0.354 -4.194) 4.209 15.475 ( 0.000 -0.338 -4.012) 4.026 15.630 ( 0.000 3.854 3.709) 5.349 15.758 ( 0.000 -8.996 6.851) 11.308 15.800 ( 0.000 2.442 0.476) 2.488 15.858 ( 0.000 -2.473 -0.687) 2.566 18.529 ( 0.000 2.483 2.204) 3.320 18.587 ( 0.000 -2.408 2.021) 3.144 18.820 ( 0.000 3.008 0.371) 3.031 18.888 ( 0.000 -2.537 -0.444) 2.575 19.223 ( 0.000 7.744 -2.500) 8.137 19.408 ( 0.000 -7.686 -4.972) 9.154 19.860 ( 0.000 13.902 -26.479) 29.907 20.023 ( 0.000 -3.201 -20.206) 20.458 20.444 ( 0.000 4.125 11.459) 12.179 20.533 ( 0.000 -3.029 11.155) 11.559 20.974 ( 0.000 2.373 9.336) 9.633 21.120 ( 0.000 -12.539 12.698) 17.845 21.302 ( 0.000 1.031 -1.691) 1.981 21.332 ( 0.000 -1.616 -3.012) 3.419 21.445 ( 0.000 1.411 -2.410) 2.793 21.472 ( 0.000 -1.006 -3.375) 3.522 22.822 ( 0.000 0.635 3.863) 3.915 22.838 ( 0.000 -0.781 3.815) 3.894 22.860 ( 0.000 0.264 4.182) 4.190 22.866 ( 0.000 -0.241 4.544) 4.551 23.121 ( 0.000 0.188 0.015) 0.189 23.128 ( 0.000 -0.234 0.245) 0.339 23.177 ( 0.000 1.443 0.816) 1.658 23.234 ( 0.000 -4.470 2.896) 5.326 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.20 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.911 15.519 4.766) 16.260 0.567 ( 11.556 3.372 11.431) 16.601 0.644 ( 10.754 -3.643 9.778) 14.984 0.780 ( -1.603 -5.584 10.335) 11.855 0.910 ( 8.282 5.082 19.244) 21.558 1.056 ( 2.506 2.138 0.318) 3.309 1.077 ( 1.891 -4.874 8.527) 10.002 1.162 ( 0.561 -7.696 1.954) 7.960 1.302 ( -3.640 3.839 4.256) 6.789 1.333 ( -5.720 2.308 6.824) 9.198 1.412 ( 5.851 6.786 -2.302) 9.251 1.529 ( 2.941 -0.851 0.852) 3.178 1.550 ( 2.234 3.286 1.639) 4.298 1.571 ( 3.644 5.077 -2.589) 6.764 1.617 ( -2.622 1.303 1.047) 3.109 1.665 ( 0.965 -4.085 -1.922) 4.616 1.688 ( 0.878 0.394 -1.472) 1.759 1.733 ( 2.216 -4.079 2.213) 5.142 1.798 ( 2.522 3.695 0.329) 4.485 1.840 ( 0.487 3.022 0.190) 3.067 1.880 ( 0.570 3.342 -1.350) 3.649 1.934 ( -2.518 -2.215 -1.179) 3.555 1.978 ( 0.794 -0.773 -0.508) 1.219 2.021 ( 1.046 0.655 2.872) 3.126 2.068 ( -0.642 4.846 4.854) 6.889 2.112 ( 0.564 -1.085 0.723) 1.421 2.126 ( 0.553 -3.066 -2.882) 4.244 2.161 ( -0.778 -2.563 1.207) 2.938 2.167 ( 0.654 -2.010 0.547) 2.183 2.192 ( 0.127 0.001 0.893) 0.902 2.251 ( 0.607 -9.653 2.127) 9.903 2.272 ( -0.620 -6.608 -1.226) 6.749 2.318 ( 4.873 1.232 -0.773) 5.085 2.339 ( 0.991 -0.689 -2.794) 3.044 2.436 ( -2.240 1.558 -0.948) 2.889 2.465 ( -1.066 -1.819 -3.370) 3.975 2.494 ( -2.860 4.719 -0.156) 5.520 2.539 ( -2.770 0.572 0.252) 2.840 2.568 ( -1.480 -0.057 -1.007) 1.791 2.597 ( -2.028 -2.329 -0.973) 3.238 2.625 ( -1.177 0.814 0.828) 1.653 2.687 ( -1.748 -2.687 -1.340) 3.475 2.738 ( 1.711 2.592 -1.817) 3.598 2.781 ( 3.050 -1.385 -2.595) 4.237 2.799 ( 2.626 -1.596 -2.106) 3.725 2.850 ( 0.845 -3.405 -2.645) 4.394 2.905 ( -7.291 -0.365 -1.652) 7.485 2.919 ( -5.208 -0.810 -2.657) 5.902 3.014 ( -2.374 2.242 -3.497) 4.784 3.043 ( -3.093 0.229 -0.307) 3.117 3.150 ( 1.492 2.499 2.802) 4.040 3.179 ( 1.716 -1.068 1.633) 2.599 3.273 ( -3.978 1.621 -3.695) 5.666 3.332 ( -2.791 -3.311 -2.161) 4.840 3.390 ( -1.572 0.990 0.694) 1.984 3.396 ( -1.889 0.920 2.304) 3.118 3.490 ( -2.015 3.017 0.686) 3.692 3.498 ( -2.611 0.897 -1.778) 3.284 3.519 ( 2.859 0.643 0.418) 2.960 3.585 ( 1.148 0.107 1.324) 1.756 3.611 ( 1.555 0.025 0.538) 1.646 3.639 ( 3.891 -2.526 0.281) 4.648 3.688 ( 3.898 5.007 -1.083) 6.437 3.735 ( -0.433 2.623 -2.326) 3.533 3.764 ( 3.441 0.551 -0.763) 3.567 3.794 ( -1.967 -2.392 -0.711) 3.177 3.827 ( -2.354 -0.328 -1.700) 2.922 3.838 ( -0.524 -1.925 -2.617) 3.291 3.898 ( 0.223 1.771 0.696) 1.916 3.924 ( -0.971 -0.493 -1.132) 1.571 3.987 ( -1.054 0.125 -2.969) 3.153 3.996 ( 0.982 -0.385 -1.178) 1.581 4.383 ( -4.686 2.138 1.358) 5.327 4.402 ( -5.625 1.787 3.292) 6.758 4.481 ( -2.635 1.580 -2.137) 3.742 4.534 ( -0.319 0.433 -1.044) 1.174 4.554 ( -0.299 0.559 -0.790) 1.013 4.634 ( -3.124 -2.904 -2.001) 4.712 4.687 ( -6.039 2.037 3.957) 7.501 4.716 ( -9.131 -1.059 3.409) 9.804 4.801 ( -2.403 2.777 6.824) 7.749 4.861 ( -1.408 -1.240 9.129) 9.319 4.909 ( -0.505 0.435 5.923) 5.960 4.928 ( -1.733 -0.283 9.399) 9.562 5.028 ( 5.861 0.616 1.691) 6.131 5.046 ( 6.001 -0.944 2.480) 6.562 5.348 ( -3.340 -0.174 0.144) 3.347 5.357 ( -4.913 -0.748 -0.341) 4.981 5.450 ( 9.676 0.525 -3.502) 10.303 5.454 ( 8.648 0.152 -3.743) 9.424 5.686 ( 4.708 0.340 -2.748) 5.462 5.700 ( 5.161 -0.792 -3.598) 6.341 5.971 ( 0.769 2.873 -3.590) 4.662 6.032 ( 0.075 -2.315 -3.095) 3.866 6.097 ( -1.546 0.051 -3.668) 3.981 6.102 ( -1.349 -0.356 -3.839) 4.085 6.464 ( 1.242 0.694 1.782) 2.281 6.489 ( 0.487 -1.828 0.700) 2.017 6.567 ( -1.704 1.134 0.404) 2.086 6.592 ( -2.164 -0.948 1.002) 2.566 6.622 ( -1.078 1.454 -0.530) 1.886 6.653 ( -0.433 -1.119 -0.626) 1.353 6.771 ( -2.938 4.840 -2.632) 6.244 6.832 ( -3.334 -1.600 -1.133) 3.868 6.923 ( -0.934 1.889 1.439) 2.551 6.953 ( -3.000 -0.043 -0.292) 3.015 6.973 ( -2.823 -0.260 -1.019) 3.013 6.987 ( -2.120 -1.790 1.178) 3.015 7.050 ( 0.588 2.298 1.552) 2.834 7.078 ( 0.840 0.817 0.012) 1.172 7.088 ( 1.230 0.137 -0.701) 1.422 7.126 ( -1.891 -3.186 -1.280) 3.919 7.231 ( -0.932 3.324 1.524) 3.774 7.260 ( 0.933 0.829 2.626) 2.908 7.294 ( 0.638 -0.618 -0.158) 0.902 7.313 ( -1.215 -1.035 1.643) 2.290 7.355 ( 1.269 -0.258 2.684) 2.981 7.368 ( -0.462 -0.433 1.124) 1.290 7.432 ( 3.219 1.159 3.215) 4.695 7.485 ( 3.182 -4.139 3.087) 6.065 7.853 ( -0.529 6.120 -3.160) 6.908 7.954 ( -0.778 -3.194 -3.851) 5.063 8.069 ( 0.600 0.634 -2.964) 3.090 8.087 ( 0.345 -0.839 -3.001) 3.135 8.122 ( -1.322 0.135 -1.621) 2.096 8.124 ( -1.194 -0.067 -1.690) 2.071 8.170 ( -0.448 0.957 -0.598) 1.214 8.204 ( 0.227 -2.196 -1.428) 2.629 8.296 ( 3.974 0.169 -1.734) 4.339 8.311 ( 1.934 -0.863 -1.017) 2.350 8.375 ( 1.452 0.226 -1.557) 2.140 8.376 ( 1.682 0.270 -2.140) 2.736 8.941 ( 2.937 0.357 -1.140) 3.171 8.950 ( 2.901 -0.457 -0.665) 3.011 9.090 ( 1.449 1.208 0.072) 1.888 9.123 ( 0.451 -1.950 -3.091) 3.682 9.215 ( -1.080 2.237 -1.738) 3.032 9.258 ( -1.394 -1.249 1.493) 2.394 9.362 ( 0.906 0.364 1.558) 1.838 9.386 ( 0.354 -1.258 0.465) 1.387 9.484 ( -0.371 3.344 0.482) 3.399 9.532 ( -2.580 1.369 -0.641) 2.990 9.590 ( 0.214 0.663 -0.984) 1.206 9.633 ( -1.325 -1.309 -1.822) 2.605 10.476 ( 1.035 1.434 6.875) 7.099 10.517 ( 1.032 -2.222 6.984) 7.401 10.602 ( -0.739 1.719 9.446) 9.630 10.635 ( -0.801 -1.187 10.055) 10.156 11.684 ( 0.878 1.189 -6.011) 6.190 11.724 ( -0.429 -2.384 -5.208) 5.744 11.804 ( -2.034 1.307 -3.253) 4.053 11.838 ( -4.219 -1.987 -1.265) 4.832 13.974 ( 2.735 0.415 3.058) 4.123 13.983 ( 2.961 -0.332 2.459) 3.863 14.256 ( -3.568 0.110 -3.629) 5.091 14.258 ( -3.981 -0.015 -3.470) 5.281 14.473 ( -0.042 0.789 3.556) 3.642 14.481 ( 0.098 0.085 2.722) 2.725 14.572 ( 2.432 0.796 -0.080) 2.560 14.604 ( 0.214 -1.854 0.476) 1.926 15.323 ( 6.322 1.592 -2.631) 7.030 15.384 ( 8.063 -3.810 -6.302) 10.920 15.484 ( 1.675 0.498 -4.557) 4.880 15.495 ( 2.006 -0.571 -4.252) 4.736 15.648 ( 1.496 4.094 3.136) 5.370 15.754 ( -1.592 -2.298 2.488) 3.742 15.833 ( 3.633 -5.076 1.802) 6.497 15.858 ( 0.256 -2.675 -0.744) 2.788 18.558 ( 2.935 2.500 2.123) 4.401 18.616 ( 2.968 -2.420 1.945) 4.295 18.797 ( -2.470 2.961 0.631) 3.907 18.864 ( -2.609 -2.564 0.076) 3.659 19.284 ( 5.912 8.430 -4.247) 11.138 19.476 ( 5.335 -7.245 -7.124) 11.477 19.823 ( -3.094 11.506 -24.158) 26.936 19.993 ( -3.290 -4.215 -20.691) 21.371 20.445 ( 0.373 3.329 11.936) 12.397 20.520 ( -1.178 -2.514 11.553) 11.882 20.858 ( -9.285 -0.250 13.169) 16.115 20.902 ( -13.173 -4.258 18.440) 23.059 21.325 ( 1.723 1.692 -1.910) 3.079 21.377 ( 0.973 -2.869 -2.558) 3.965 21.478 ( 2.143 0.413 -5.805) 6.202 21.498 ( 1.706 -1.245 -5.122) 5.540 22.826 ( 0.297 0.601 3.915) 3.972 22.841 ( -0.062 -0.656 3.907) 3.963 22.888 ( 2.215 0.304 4.591) 5.107 22.905 ( 3.267 -1.327 3.507) 4.973 23.124 ( 0.195 0.291 0.261) 0.438 23.131 ( 0.417 -0.168 0.110) 0.463 23.170 ( -0.609 0.905 0.483) 1.193 23.204 ( -2.417 -2.321 2.190) 4.003 ======================= Grid point 22 (12/24) ======================= q-point: ( 0.40 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 3.339 12.513 3.176) 13.334 0.662 ( -4.329 4.538 6.213) 8.828 0.713 ( 2.678 0.851 6.880) 7.431 0.758 ( -1.115 -3.840 5.420) 6.735 0.986 ( 2.474 -0.869 10.506) 10.829 1.040 ( -2.055 -5.112 7.306) 9.151 1.156 ( 1.525 0.083 2.548) 2.970 1.192 ( -1.284 -3.342 5.016) 6.163 1.319 ( 5.501 2.990 1.999) 6.572 1.343 ( 4.776 1.329 -0.451) 4.978 1.466 ( -3.422 4.208 -0.804) 5.483 1.503 ( -4.892 2.526 -1.049) 5.605 1.583 ( 7.522 7.118 -0.637) 10.376 1.653 ( 1.399 4.359 1.313) 4.763 1.693 ( 2.100 1.287 1.211) 2.745 1.709 ( 2.185 -1.046 -0.121) 2.426 1.720 ( 3.945 -1.463 6.584) 7.814 1.764 ( 0.106 -2.707 1.209) 2.967 1.823 ( 2.337 -0.752 -0.760) 2.570 1.860 ( 3.629 0.214 3.825) 5.277 1.878 ( 0.579 -3.361 -1.686) 3.804 1.921 ( 1.452 -3.098 1.307) 3.662 2.005 ( -2.843 0.312 4.227) 5.104 2.020 ( -0.405 -2.057 3.282) 3.895 2.083 ( 1.283 1.387 3.921) 4.353 2.118 ( 2.487 1.831 1.687) 3.519 2.139 ( 2.230 1.093 -1.400) 2.851 2.161 ( 1.642 0.772 1.451) 2.323 2.179 ( -0.136 0.351 -0.310) 0.487 2.210 ( 1.822 0.379 -1.898) 2.658 2.221 ( -2.325 -3.003 -0.504) 3.832 2.307 ( 1.813 -4.857 1.463) 5.386 2.323 ( -2.612 2.823 -1.730) 4.217 2.372 ( -1.638 -0.512 -2.076) 2.693 2.395 ( -0.766 1.276 -1.262) 1.951 2.436 ( -6.400 0.452 0.056) 6.416 2.468 ( -1.824 -4.006 0.350) 4.415 2.477 ( -1.145 -4.393 -0.084) 4.541 2.514 ( 1.254 0.066 1.455) 1.922 2.591 ( 3.835 -2.041 -0.426) 4.365 2.613 ( 0.588 -2.781 0.162) 2.847 2.626 ( -4.435 -5.094 1.229) 6.865 2.711 ( -8.384 1.078 -0.929) 8.504 2.735 ( -5.870 -1.034 -2.592) 6.500 2.804 ( 1.567 2.529 -1.767) 3.460 2.831 ( 0.222 0.306 -0.433) 0.575 2.861 ( -0.003 0.443 -2.220) 2.263 2.864 ( -0.930 1.031 -4.439) 4.651 3.036 ( 4.524 0.412 -6.030) 7.550 3.047 ( 4.113 -0.573 -5.137) 6.606 3.136 ( -4.989 0.053 -4.534) 6.742 3.142 ( -3.703 -0.884 -2.853) 4.757 3.250 ( 0.529 1.007 0.783) 1.381 3.262 ( -1.311 1.597 0.886) 2.248 3.365 ( -0.582 1.601 -0.343) 1.738 3.375 ( -1.137 0.352 0.751) 1.408 3.464 ( -0.305 1.494 -0.080) 1.527 3.473 ( -0.870 0.602 0.880) 1.376 3.580 ( 2.177 -1.316 1.249) 2.833 3.606 ( -0.849 -3.068 1.158) 3.387 3.646 ( 3.364 1.811 0.633) 3.873 3.676 ( 0.519 1.507 0.209) 1.607 3.703 ( 0.730 -0.128 -1.124) 1.347 3.736 ( -3.158 0.155 -0.317) 3.177 3.748 ( -0.334 -0.395 0.478) 0.705 3.783 ( -2.552 -1.509 -0.654) 3.036 3.847 ( 6.970 3.293 -1.081) 7.784 3.892 ( 4.191 -0.903 -0.785) 4.358 3.909 ( 1.426 1.149 -0.444) 1.884 3.917 ( 0.532 0.675 -2.314) 2.468 3.976 ( -3.160 1.942 -3.856) 5.350 4.004 ( -2.526 -0.051 -3.020) 3.937 4.313 ( 1.901 1.585 2.071) 3.227 4.339 ( 0.371 -0.420 2.399) 2.464 4.452 ( -3.920 1.106 -2.921) 5.012 4.477 ( -7.377 -0.757 -0.729) 7.451 4.532 ( -2.667 0.524 0.704) 2.808 4.545 ( -2.809 -0.979 1.102) 3.172 4.581 ( 0.457 2.077 0.276) 2.144 4.615 ( -2.450 -0.276 0.995) 2.659 4.799 ( 1.476 0.989 11.435) 11.572 4.834 ( -1.683 -1.705 10.888) 11.148 4.888 ( -0.614 1.160 11.057) 11.134 4.898 ( -1.287 0.253 10.381) 10.463 5.156 ( 6.662 0.466 -0.250) 6.683 5.174 ( 6.556 -1.068 0.389) 6.654 5.267 ( -4.723 0.185 -1.230) 4.884 5.281 ( -4.216 -0.991 -1.107) 4.470 5.609 ( 5.875 0.210 -4.674) 7.511 5.622 ( 5.839 -1.041 -4.533) 7.465 5.728 ( 0.679 1.892 -4.680) 5.093 5.751 ( -0.084 -0.093 -4.632) 4.634 5.999 ( 2.064 1.349 -3.139) 3.991 6.036 ( -0.383 -1.594 -3.131) 3.534 6.057 ( -1.726 0.206 -3.366) 3.788 6.066 ( -1.686 -0.512 -3.479) 3.899 6.490 ( 1.130 -0.006 1.759) 2.090 6.497 ( 0.241 -0.886 1.049) 1.394 6.541 ( -0.659 0.319 0.448) 0.858 6.553 ( -1.704 -0.540 0.821) 1.967 6.616 ( 0.834 1.891 -0.083) 2.069 6.641 ( -1.002 0.258 -0.295) 1.076 6.723 ( -0.890 1.557 -1.057) 2.081 6.755 ( -3.702 -1.024 -1.033) 3.977 6.915 ( -0.051 1.695 1.059) 2.000 6.920 ( -0.686 1.043 -0.406) 1.313 6.950 ( 0.258 -1.419 -0.140) 1.449 6.964 ( -0.915 -2.453 0.460) 2.658 7.053 ( 0.165 -0.470 1.435) 1.519 7.075 ( -1.900 -1.818 -0.019) 2.630 7.092 ( 0.283 0.625 -0.099) 0.693 7.102 ( -0.290 0.140 -0.282) 0.428 7.221 ( 0.693 5.141 0.114) 5.189 7.250 ( -1.745 3.088 1.709) 3.937 7.303 ( 0.534 -1.895 0.837) 2.139 7.311 ( 0.311 -1.914 1.802) 2.647 7.369 ( 0.356 0.531 1.724) 1.838 7.372 ( 0.328 -0.009 1.907) 1.935 7.481 ( 1.838 0.317 4.127) 4.529 7.506 ( -0.590 -2.009 4.440) 4.910 7.902 ( 4.910 2.495 -0.183) 5.510 7.968 ( 1.557 -3.152 -1.782) 3.941 8.021 ( -4.577 0.665 -0.814) 4.696 8.042 ( -3.697 -1.346 -2.363) 4.589 8.120 ( 1.166 0.242 -2.723) 2.972 8.131 ( 0.655 -0.699 -2.232) 2.428 8.166 ( 0.375 0.694 -2.726) 2.838 8.189 ( -1.391 -1.293 -2.180) 2.891 8.345 ( 1.448 -0.128 -0.718) 1.621 8.350 ( 1.081 -0.560 -0.686) 1.397 8.400 ( 0.861 0.675 -2.263) 2.514 8.402 ( 0.694 0.653 -2.777) 2.936 9.014 ( 4.301 0.060 -1.929) 4.714 9.021 ( 4.165 -0.669 -1.527) 4.487 9.087 ( -2.531 -0.097 -2.450) 3.524 9.094 ( -3.028 -0.881 -2.800) 4.218 9.208 ( 0.947 2.929 1.029) 3.245 9.236 ( -1.326 0.792 1.377) 2.069 9.379 ( 0.826 -1.112 1.660) 2.162 9.389 ( -0.162 -1.694 1.142) 2.049 9.479 ( 0.098 2.550 -0.294) 2.568 9.493 ( -1.372 1.848 -0.289) 2.320 9.596 ( 0.438 -0.682 -0.360) 0.887 9.609 ( -0.986 -1.270 -0.703) 1.755 10.498 ( 1.269 1.066 8.083) 8.251 10.520 ( -0.748 -0.642 8.775) 8.830 10.597 ( 0.414 0.418 8.479) 8.500 10.614 ( -1.187 -0.928 9.284) 9.406 11.709 ( 1.557 0.538 -5.442) 5.686 11.725 ( 0.330 -0.903 -5.106) 5.195 11.763 ( -1.592 0.630 -4.134) 4.474 11.775 ( -2.321 -0.399 -3.680) 4.369 14.052 ( 5.097 0.537 1.492) 5.338 14.064 ( 5.129 -0.457 0.968) 5.240 14.159 ( -5.706 0.457 -0.565) 5.752 14.169 ( -5.377 -0.330 -1.123) 5.503 14.479 ( 0.420 0.544 2.481) 2.575 14.484 ( -0.032 0.134 2.142) 2.146 14.601 ( 0.726 -0.141 -0.328) 0.809 14.606 ( 0.026 -0.600 -0.078) 0.606 15.433 ( 4.126 1.303 -5.047) 6.647 15.465 ( 0.864 -1.269 -5.541) 5.750 15.524 ( 2.087 0.224 -5.819) 6.186 15.535 ( 1.334 -0.807 -5.711) 5.920 15.671 ( 1.076 3.052 2.960) 4.386 15.708 ( -2.681 0.782 2.397) 3.681 15.874 ( 1.287 -3.166 -1.422) 3.702 15.884 ( 0.877 -5.393 -1.137) 5.581 18.634 ( 4.762 2.552 1.794) 5.693 18.692 ( 4.399 -2.270 1.666) 5.223 18.729 ( -4.065 2.629 1.155) 4.977 18.791 ( -4.747 -2.418 0.952) 5.411 19.419 ( 7.269 8.472 -7.322) 13.351 19.523 ( -2.163 2.889 -8.816) 9.526 19.803 ( 2.560 -0.290 -20.024) 20.189 19.899 ( -5.988 -5.578 -19.943) 21.557 20.464 ( 1.546 1.765 12.037) 12.263 20.495 ( -1.426 -0.490 11.835) 11.930 20.717 ( -3.645 -1.742 17.909) 18.359 20.732 ( -4.899 -2.705 17.604) 18.472 21.356 ( 1.442 0.938 -2.012) 2.647 21.377 ( -0.669 -0.774 -2.008) 2.254 21.506 ( 0.879 -0.126 -7.355) 7.409 21.514 ( 0.091 -0.781 -7.044) 7.088 22.832 ( 0.330 0.221 3.876) 3.896 22.838 ( -0.254 -0.256 3.843) 3.860 22.930 ( 1.790 0.257 5.128) 5.437 22.945 ( 0.559 -1.026 4.772) 4.913 23.130 ( 0.603 0.256 -0.001) 0.655 23.140 ( 0.192 -0.529 0.229) 0.607 23.158 ( -0.500 0.282 0.031) 0.574 23.164 ( -1.301 -0.225 0.298) 1.353 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 0.000 13.768) 13.768 0.700 ( 0.000 0.000 19.367) 19.367 0.815 ( 0.000 0.000 15.826) 15.826 1.014 ( 0.000 0.000 3.802) 3.802 1.090 ( 0.000 0.000 1.807) 1.807 1.134 ( 0.000 0.000 -5.827) 5.827 1.205 ( 0.000 0.000 13.325) 13.325 1.290 ( 0.000 0.000 5.702) 5.702 1.367 ( 0.000 0.000 -1.863) 1.863 1.415 ( 0.000 0.000 -6.606) 6.606 1.425 ( 0.000 0.000 4.152) 4.152 1.454 ( 0.000 0.000 23.507) 23.507 1.455 ( 0.000 0.000 -3.408) 3.408 1.596 ( 0.000 0.000 12.695) 12.695 1.653 ( 0.000 0.000 -5.697) 5.697 1.673 ( 0.000 0.000 3.084) 3.084 1.684 ( 0.000 0.000 6.907) 6.907 1.701 ( 0.000 0.000 0.492) 0.492 1.781 ( 0.000 0.000 -0.487) 0.487 1.821 ( 0.000 0.000 3.072) 3.072 1.861 ( 0.000 0.000 5.033) 5.033 1.899 ( 0.000 0.000 -8.740) 8.740 1.985 ( 0.000 0.000 -8.574) 8.574 2.025 ( 0.000 0.000 -1.389) 1.389 2.032 ( 0.000 0.000 -4.560) 4.560 2.053 ( 0.000 0.000 -0.860) 0.860 2.091 ( 0.000 0.000 -5.129) 5.129 2.125 ( 0.000 0.000 3.422) 3.422 2.143 ( 0.000 0.000 -5.028) 5.028 2.249 ( 0.000 0.000 -1.132) 1.132 2.354 ( 0.000 0.000 -4.590) 4.590 2.366 ( 0.000 0.000 3.695) 3.695 2.366 ( 0.000 0.000 5.141) 5.141 2.375 ( 0.000 0.000 0.343) 0.343 2.418 ( 0.000 0.000 1.105) 1.105 2.463 ( 0.000 0.000 0.397) 0.397 2.498 ( 0.000 0.000 0.201) 0.201 2.522 ( 0.000 0.000 0.187) 0.187 2.555 ( 0.000 0.000 3.058) 3.058 2.590 ( 0.000 0.000 -3.463) 3.463 2.599 ( 0.000 0.000 4.752) 4.752 2.630 ( 0.000 0.000 -1.224) 1.224 2.658 ( 0.000 0.000 -1.260) 1.260 2.713 ( 0.000 0.000 -1.353) 1.353 2.834 ( 0.000 0.000 -6.585) 6.585 2.859 ( 0.000 0.000 -7.101) 7.101 2.924 ( 0.000 0.000 0.106) 0.106 2.933 ( 0.000 0.000 2.022) 2.022 3.083 ( 0.000 0.000 0.590) 0.590 3.102 ( 0.000 0.000 -3.347) 3.347 3.132 ( 0.000 0.000 3.390) 3.390 3.184 ( 0.000 0.000 2.343) 2.343 3.227 ( 0.000 0.000 -4.519) 4.519 3.362 ( 0.000 0.000 1.477) 1.477 3.371 ( 0.000 0.000 -5.837) 5.837 3.422 ( 0.000 0.000 2.712) 2.712 3.424 ( 0.000 0.000 -3.904) 3.904 3.464 ( 0.000 0.000 -4.855) 4.855 3.495 ( 0.000 0.000 -1.157) 1.157 3.499 ( 0.000 0.000 -1.671) 1.671 3.605 ( 0.000 0.000 0.196) 0.196 3.615 ( 0.000 0.000 0.299) 0.299 3.651 ( 0.000 0.000 -0.295) 0.295 3.686 ( 0.000 0.000 -0.449) 0.449 3.698 ( 0.000 0.000 1.816) 1.816 3.752 ( 0.000 0.000 -2.661) 2.661 3.843 ( 0.000 0.000 1.574) 1.574 3.870 ( 0.000 0.000 -1.943) 1.943 3.921 ( 0.000 0.000 -4.347) 4.347 3.938 ( 0.000 0.000 -3.384) 3.384 3.947 ( 0.000 0.000 3.851) 3.851 3.982 ( 0.000 0.000 2.848) 2.848 4.431 ( 0.000 0.000 -1.394) 1.394 4.464 ( 0.000 0.000 8.831) 8.831 4.472 ( 0.000 0.000 0.632) 0.632 4.485 ( 0.000 0.000 -6.372) 6.372 4.692 ( 0.000 0.000 2.935) 2.935 4.742 ( 0.000 0.000 4.606) 4.606 4.788 ( 0.000 0.000 6.086) 6.086 4.860 ( 0.000 0.000 -3.732) 3.732 4.860 ( 0.000 0.000 1.620) 1.620 4.953 ( 0.000 0.000 2.470) 2.470 5.036 ( 0.000 0.000 6.432) 6.432 5.101 ( 0.000 0.000 12.827) 12.827 5.112 ( 0.000 0.000 8.750) 8.750 5.133 ( 0.000 0.000 13.717) 13.717 5.208 ( 0.000 0.000 -6.943) 6.943 5.239 ( 0.000 0.000 -5.865) 5.865 5.495 ( 0.000 0.000 6.980) 6.980 5.517 ( 0.000 0.000 -4.875) 4.875 5.523 ( 0.000 0.000 -6.893) 6.893 5.573 ( 0.000 0.000 6.293) 6.293 5.806 ( 0.000 0.000 -8.376) 8.376 5.950 ( 0.000 0.000 -8.556) 8.556 6.014 ( 0.000 0.000 -7.144) 7.144 6.031 ( 0.000 0.000 -6.131) 6.131 6.495 ( 0.000 0.000 3.377) 3.377 6.515 ( 0.000 0.000 0.618) 0.618 6.567 ( 0.000 0.000 0.108) 0.108 6.592 ( 0.000 0.000 -1.168) 1.168 6.633 ( 0.000 0.000 -2.441) 2.441 6.642 ( 0.000 0.000 -1.448) 1.448 6.665 ( 0.000 0.000 2.802) 2.802 6.854 ( 0.000 0.000 -2.669) 2.669 6.939 ( 0.000 0.000 -0.653) 0.653 6.986 ( 0.000 0.000 -3.156) 3.156 6.992 ( 0.000 0.000 -2.068) 2.068 7.004 ( 0.000 0.000 -2.148) 2.148 7.024 ( 0.000 0.000 2.772) 2.772 7.080 ( 0.000 0.000 4.992) 4.992 7.143 ( 0.000 0.000 -0.163) 0.163 7.164 ( 0.000 0.000 4.002) 4.002 7.213 ( 0.000 0.000 0.917) 0.917 7.244 ( 0.000 0.000 1.611) 1.611 7.313 ( 0.000 0.000 -0.236) 0.236 7.410 ( 0.000 0.000 3.628) 3.628 7.432 ( 0.000 0.000 -9.723) 9.723 7.436 ( 0.000 0.000 4.921) 4.921 7.486 ( 0.000 0.000 8.896) 8.896 7.518 ( 0.000 0.000 8.937) 8.937 7.626 ( 0.000 0.000 -3.738) 3.738 7.872 ( 0.000 0.000 -8.594) 8.594 7.958 ( 0.000 0.000 -5.820) 5.820 7.996 ( 0.000 0.000 -5.768) 5.768 8.127 ( 0.000 0.000 1.051) 1.051 8.131 ( 0.000 0.000 0.410) 0.410 8.142 ( 0.000 0.000 -0.519) 0.519 8.187 ( 0.000 0.000 0.287) 0.287 8.272 ( 0.000 0.000 0.778) 0.778 8.297 ( 0.000 0.000 -0.886) 0.886 8.324 ( 0.000 0.000 -1.867) 1.867 8.334 ( 0.000 0.000 -1.604) 1.604 8.893 ( 0.000 0.000 0.091) 0.091 8.931 ( 0.000 0.000 0.907) 0.907 9.064 ( 0.000 0.000 -2.405) 2.405 9.094 ( 0.000 0.000 -5.869) 5.869 9.146 ( 0.000 0.000 4.008) 4.008 9.341 ( 0.000 0.000 -1.697) 1.697 9.361 ( 0.000 0.000 3.982) 3.982 9.373 ( 0.000 0.000 2.501) 2.501 9.459 ( 0.000 0.000 0.255) 0.255 9.554 ( 0.000 0.000 3.148) 3.148 9.608 ( 0.000 0.000 -3.140) 3.140 9.616 ( 0.000 0.000 0.642) 0.642 10.647 ( 0.000 0.000 14.144) 14.144 10.681 ( 0.000 0.000 11.154) 11.154 10.847 ( 0.000 0.000 16.020) 16.020 10.901 ( 0.000 0.000 14.847) 14.847 11.493 ( 0.000 0.000 -11.168) 11.168 11.631 ( 0.000 0.000 -11.535) 11.535 11.659 ( 0.000 0.000 -9.684) 9.684 11.786 ( 0.000 0.000 -16.706) 16.706 14.024 ( 0.000 0.000 3.940) 3.940 14.050 ( 0.000 0.000 4.900) 4.900 14.204 ( 0.000 0.000 -3.541) 3.541 14.208 ( 0.000 0.000 -4.660) 4.660 14.520 ( 0.000 0.000 2.078) 2.078 14.524 ( 0.000 0.000 2.710) 2.710 14.544 ( 0.000 0.000 1.466) 1.466 14.616 ( 0.000 0.000 -2.350) 2.350 15.242 ( 0.000 0.000 -0.351) 0.351 15.252 ( 0.000 0.000 -0.394) 0.394 15.370 ( 0.000 0.000 -5.146) 5.146 15.385 ( 0.000 0.000 -5.517) 5.517 15.664 ( 0.000 0.000 4.678) 4.678 15.798 ( 0.000 0.000 1.797) 1.797 15.856 ( 0.000 0.000 -2.046) 2.046 15.926 ( 0.000 0.000 -2.500) 2.500 18.562 ( 0.000 0.000 4.261) 4.261 18.675 ( 0.000 0.000 4.435) 4.435 18.799 ( 0.000 0.000 1.189) 1.189 18.858 ( 0.000 0.000 -4.093) 4.093 19.146 ( 0.000 0.000 2.039) 2.039 19.327 ( 0.000 0.000 -10.372) 10.372 19.352 ( 0.000 0.000 -9.046) 9.046 19.700 ( 0.000 0.000 -18.086) 18.086 20.661 ( 0.000 0.000 14.569) 14.569 20.811 ( 0.000 0.000 13.698) 13.698 21.082 ( 0.000 0.000 5.533) 5.533 21.246 ( 0.000 0.000 -6.824) 6.824 21.260 ( 0.000 0.000 -1.896) 1.896 21.368 ( 0.000 0.000 -0.636) 0.636 21.388 ( 0.000 0.000 -6.288) 6.288 21.399 ( 0.000 0.000 -1.376) 1.376 22.909 ( 0.000 0.000 5.719) 5.719 22.942 ( 0.000 0.000 4.967) 4.967 22.950 ( 0.000 0.000 6.202) 6.202 22.974 ( 0.000 0.000 5.857) 5.857 23.110 ( 0.000 0.000 -0.970) 0.970 23.133 ( 0.000 0.000 -0.657) 0.657 23.156 ( 0.000 0.000 -0.631) 0.631 23.287 ( 0.000 0.000 -4.206) 4.206 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 1.748 0.000 13.698) 13.809 0.818 ( 8.137 0.000 14.485) 16.614 0.890 ( -2.119 0.000 10.655) 10.863 0.983 ( 4.347 0.000 4.142) 6.004 0.989 ( -6.152 0.000 1.095) 6.249 1.173 ( 2.296 0.000 0.379) 2.327 1.254 ( -2.271 0.000 4.501) 5.041 1.283 ( -3.444 0.000 1.576) 3.788 1.293 ( 6.960 0.000 2.943) 7.556 1.339 ( -5.713 0.000 8.446) 10.197 1.450 ( 2.319 0.000 -4.378) 4.954 1.463 ( -0.955 0.000 3.826) 3.943 1.557 ( -2.584 0.000 9.088) 9.448 1.621 ( 8.310 0.000 2.709) 8.740 1.652 ( 4.358 0.000 3.947) 5.880 1.678 ( 1.113 0.000 6.522) 6.617 1.744 ( 4.945 0.000 2.441) 5.515 1.761 ( 2.062 0.000 4.188) 4.668 1.814 ( 5.112 0.000 2.284) 5.599 1.857 ( 0.989 0.000 2.036) 2.263 1.871 ( -1.779 0.000 -7.599) 7.805 1.882 ( 3.498 0.000 1.974) 4.016 1.985 ( -0.594 0.000 -7.144) 7.169 2.023 ( -0.002 0.000 -1.615) 1.615 2.034 ( 2.936 0.000 -0.363) 2.958 2.096 ( 2.362 0.000 -2.621) 3.528 2.116 ( -0.572 0.000 2.163) 2.237 2.124 ( 3.140 0.000 -2.004) 3.724 2.169 ( 2.604 0.000 -0.772) 2.716 2.259 ( 0.483 0.000 -1.998) 2.055 2.310 ( -3.497 0.000 3.602) 5.020 2.336 ( -3.232 0.000 0.393) 3.256 2.377 ( 1.223 0.000 3.735) 3.930 2.407 ( -2.758 0.000 -0.156) 2.763 2.413 ( 1.603 0.000 0.681) 1.742 2.456 ( 3.264 0.000 0.204) 3.271 2.482 ( -0.998 0.000 -1.611) 1.895 2.506 ( -0.506 0.000 1.865) 1.932 2.589 ( 2.694 0.000 0.044) 2.694 2.593 ( -2.915 0.000 0.457) 2.950 2.625 ( 1.402 0.000 -2.421) 2.798 2.633 ( 1.629 0.000 3.276) 3.658 2.672 ( 1.514 0.000 -2.464) 2.892 2.716 ( 1.279 0.000 -4.104) 4.298 2.799 ( -3.499 0.000 -6.354) 7.253 2.836 ( -2.624 0.000 -5.957) 6.509 2.904 ( -1.654 0.000 -0.776) 1.827 2.911 ( -2.390 0.000 1.784) 2.982 2.984 ( -10.303 0.000 1.702) 10.443 3.015 ( -5.464 0.000 -2.528) 6.020 3.126 ( -5.068 0.000 -7.311) 8.896 3.169 ( 1.088 0.000 3.977) 4.123 3.210 ( -0.096 0.000 -1.514) 1.517 3.308 ( -6.503 0.000 -5.253) 8.360 3.326 ( -2.715 0.000 0.254) 2.726 3.409 ( -3.312 0.000 -0.861) 3.422 3.458 ( 1.653 0.000 0.408) 1.703 3.491 ( 4.717 0.000 -3.398) 5.814 3.523 ( 0.580 0.000 -1.375) 1.492 3.542 ( 2.441 0.000 0.413) 2.476 3.564 ( 2.371 0.000 -0.477) 2.418 3.647 ( 1.245 0.000 1.015) 1.607 3.655 ( -0.659 0.000 -1.064) 1.252 3.686 ( 2.573 0.000 -0.202) 2.581 3.755 ( 0.162 0.000 -2.584) 2.589 3.770 ( 4.238 0.000 1.274) 4.425 3.804 ( -2.492 0.000 -1.719) 3.027 3.867 ( -0.727 0.000 -2.428) 2.534 3.904 ( -2.139 0.000 -0.390) 2.174 3.941 ( 0.811 0.000 0.694) 1.067 3.944 ( -0.713 0.000 0.840) 1.102 3.968 ( -1.878 0.000 0.722) 2.011 4.373 ( -4.334 0.000 1.817) 4.700 4.426 ( -3.644 0.000 -0.452) 3.672 4.476 ( -0.016 0.000 5.434) 5.434 4.484 ( 2.192 0.000 1.140) 2.470 4.647 ( -5.154 0.000 -0.344) 5.165 4.712 ( -2.221 0.000 7.181) 7.516 4.731 ( -4.648 0.000 5.683) 7.342 4.785 ( -8.622 0.000 2.115) 8.878 4.885 ( 3.853 0.000 2.901) 4.823 4.963 ( 1.084 0.000 2.061) 2.328 5.064 ( -1.912 0.000 7.221) 7.470 5.080 ( 3.555 0.000 4.772) 5.951 5.126 ( -0.698 0.000 12.662) 12.681 5.131 ( 4.095 0.000 6.537) 7.714 5.318 ( 4.070 0.000 -4.005) 5.710 5.330 ( 7.484 0.000 -3.817) 8.401 5.417 ( -2.830 0.000 0.836) 2.951 5.425 ( -1.884 0.000 3.986) 4.409 5.614 ( 4.224 0.000 -5.223) 6.717 5.628 ( 0.200 0.000 -3.117) 3.123 5.829 ( 2.812 0.000 -6.997) 7.541 5.953 ( 0.335 0.000 -8.233) 8.239 5.995 ( -1.903 0.000 -7.159) 7.407 6.011 ( -1.963 0.000 -6.517) 6.806 6.507 ( 1.114 0.000 2.914) 3.120 6.519 ( 0.221 0.000 0.079) 0.234 6.554 ( -0.964 0.000 -0.026) 0.964 6.587 ( -0.297 0.000 -0.375) 0.479 6.614 ( -1.812 0.000 -1.000) 2.070 6.652 ( -1.207 0.000 1.811) 2.177 6.665 ( 1.740 0.000 -1.313) 2.180 6.820 ( -3.561 0.000 -2.078) 4.123 6.918 ( -1.750 0.000 -0.869) 1.954 6.933 ( -2.119 0.000 -2.495) 3.273 6.980 ( -2.761 0.000 -1.130) 2.983 7.007 ( 0.260 0.000 2.591) 2.604 7.014 ( -0.503 0.000 -4.118) 4.149 7.090 ( -2.503 0.000 1.598) 2.970 7.111 ( 3.268 0.000 4.396) 5.477 7.172 ( -0.798 0.000 2.899) 3.007 7.191 ( -2.621 0.000 1.025) 2.814 7.288 ( 3.343 0.000 2.434) 4.135 7.339 ( 2.034 0.000 0.474) 2.088 7.374 ( -0.645 0.000 0.650) 0.916 7.410 ( -4.204 0.000 2.927) 5.122 7.463 ( -0.998 0.000 5.765) 5.850 7.486 ( 2.538 0.000 -0.216) 2.547 7.537 ( 3.765 0.000 1.916) 4.225 7.737 ( 8.024 0.000 0.557) 8.044 7.886 ( 1.258 0.000 -7.022) 7.134 7.986 ( 2.520 0.000 -5.123) 5.709 8.024 ( 2.707 0.000 -5.002) 5.687 8.082 ( -3.479 0.000 -0.306) 3.492 8.118 ( -1.472 0.000 -0.070) 1.473 8.155 ( -3.407 0.000 -0.230) 3.414 8.175 ( 0.775 0.000 -2.772) 2.878 8.286 ( 2.089 0.000 0.576) 2.167 8.304 ( 1.174 0.000 -0.693) 1.363 8.338 ( 0.972 0.000 -1.459) 1.753 8.344 ( 0.885 0.000 -1.586) 1.816 8.913 ( 2.098 0.000 -0.665) 2.201 8.949 ( 1.773 0.000 0.014) 1.774 9.060 ( -0.728 0.000 -3.406) 3.483 9.080 ( -1.422 0.000 -5.413) 5.596 9.163 ( 1.744 0.000 4.211) 4.558 9.321 ( -2.341 0.000 3.396) 4.125 9.356 ( 1.404 0.000 -1.580) 2.113 9.420 ( 2.704 0.000 2.914) 3.975 9.448 ( -1.057 0.000 -0.085) 1.061 9.535 ( -1.681 0.000 3.295) 3.699 9.607 ( -0.034 0.000 -1.832) 1.832 9.616 ( -0.008 0.000 -0.169) 0.170 10.661 ( 1.473 0.000 14.221) 14.297 10.718 ( 3.362 0.000 11.119) 11.616 10.821 ( -2.468 0.000 15.754) 15.946 10.889 ( -1.264 0.000 14.496) 14.551 11.510 ( 1.743 0.000 -10.819) 10.958 11.615 ( -1.204 0.000 -11.315) 11.379 11.644 ( -1.515 0.000 -9.635) 9.753 11.729 ( -4.669 0.000 -13.111) 13.918 14.041 ( 1.775 0.000 3.244) 3.698 14.050 ( 0.653 0.000 4.377) 4.425 14.189 ( -1.542 0.000 -2.909) 3.293 14.190 ( -1.811 0.000 -3.513) 3.952 14.520 ( 0.023 0.000 2.159) 2.159 14.527 ( 0.131 0.000 2.478) 2.482 14.569 ( 1.737 0.000 0.241) 1.754 14.614 ( -0.273 0.000 -1.670) 1.693 15.277 ( 3.274 0.000 -1.182) 3.481 15.314 ( 5.054 0.000 -3.637) 6.226 15.382 ( 1.004 0.000 -4.851) 4.954 15.402 ( 1.585 0.000 -5.585) 5.806 15.669 ( 0.621 0.000 4.004) 4.051 15.779 ( -1.921 0.000 1.818) 2.645 15.852 ( -0.119 0.000 -2.412) 2.415 15.923 ( -0.560 0.000 -3.529) 3.573 18.588 ( 2.642 0.000 4.123) 4.897 18.701 ( 2.596 0.000 4.143) 4.889 18.783 ( -1.787 0.000 1.649) 2.432 18.860 ( -0.191 0.000 -2.768) 2.775 19.155 ( 1.294 0.000 0.114) 1.299 19.314 ( -1.442 0.000 -9.734) 9.841 19.408 ( 5.152 0.000 -11.746) 12.826 19.678 ( -2.234 0.000 -17.839) 17.979 20.670 ( 0.963 0.000 14.447) 14.479 20.791 ( -1.941 0.000 13.709) 13.846 21.043 ( -3.183 0.000 7.356) 8.015 21.189 ( -6.909 0.000 4.143) 8.056 21.271 ( 1.094 0.000 -2.263) 2.514 21.326 ( -0.864 0.000 -6.600) 6.656 21.382 ( -1.669 0.000 -1.861) 2.500 21.389 ( -0.544 0.000 -7.517) 7.536 22.913 ( 0.345 0.000 5.608) 5.618 22.943 ( -0.589 0.000 5.793) 5.823 22.980 ( 2.993 0.000 3.943) 4.950 22.995 ( 2.215 0.000 5.316) 5.760 23.123 ( 1.119 0.000 -0.529) 1.238 23.126 ( -0.627 0.000 -0.570) 0.847 23.158 ( 0.129 0.000 -0.434) 0.452 23.247 ( -3.638 0.000 -2.283) 4.295 ======================= Grid point 32 (15/24) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 7.336 0.000 11.991) 14.057 0.719 ( -10.834 0.000 9.074) 14.132 0.896 ( 0.427 0.000 8.670) 8.681 0.906 ( -2.056 0.000 4.742) 5.169 1.130 ( 6.156 0.000 -0.725) 6.199 1.213 ( 2.153 0.000 -5.008) 5.452 1.228 ( -4.936 0.000 -0.308) 4.946 1.240 ( -0.121 0.000 2.420) 2.423 1.295 ( 4.152 0.000 9.378) 10.256 1.393 ( 2.487 0.000 -1.038) 2.695 1.401 ( -5.131 0.000 8.075) 9.567 1.446 ( -3.055 0.000 5.577) 6.359 1.587 ( 6.879 0.000 4.773) 8.373 1.694 ( 2.974 0.000 1.101) 3.171 1.705 ( -3.232 0.000 7.011) 7.720 1.735 ( -0.199 0.000 0.402) 0.448 1.756 ( 3.344 0.000 1.070) 3.511 1.833 ( 2.003 0.000 -3.423) 3.966 1.847 ( -4.115 0.000 1.468) 4.369 1.862 ( -0.025 0.000 -5.066) 5.066 1.943 ( 5.400 0.000 0.545) 5.427 2.021 ( 2.127 0.000 0.613) 2.213 2.029 ( 12.864 0.000 7.019) 14.654 2.055 ( 3.034 0.000 2.328) 3.825 2.080 ( -0.426 0.000 -0.544) 0.691 2.107 ( 3.986 0.000 0.015) 3.986 2.156 ( 1.788 0.000 -2.198) 2.834 2.180 ( 2.652 0.000 3.971) 4.775 2.228 ( -5.971 0.000 3.589) 6.966 2.234 ( -3.650 0.000 2.867) 4.641 2.257 ( 3.614 0.000 4.841) 6.041 2.267 ( 3.432 0.000 0.951) 3.561 2.374 ( -5.468 0.000 2.289) 5.928 2.384 ( 1.237 0.000 0.275) 1.268 2.424 ( -7.172 0.000 1.756) 7.384 2.445 ( 1.431 0.000 1.327) 1.952 2.494 ( 1.987 0.000 1.690) 2.608 2.523 ( 3.749 0.000 -1.489) 4.034 2.591 ( -0.039 0.000 -1.815) 1.816 2.615 ( 2.075 0.000 -1.288) 2.442 2.630 ( -1.440 0.000 -0.811) 1.652 2.657 ( 2.116 0.000 0.499) 2.173 2.688 ( -1.546 0.000 -2.420) 2.871 2.711 ( -4.673 0.000 -2.605) 5.350 2.727 ( -5.529 0.000 -4.394) 7.063 2.751 ( -8.681 0.000 -2.019) 8.912 2.788 ( 2.232 0.000 -4.218) 4.772 2.849 ( -3.504 0.000 -1.722) 3.904 2.911 ( 3.644 0.000 -5.065) 6.239 2.978 ( 2.661 0.000 -3.779) 4.621 3.018 ( -6.149 0.000 -6.438) 8.902 3.095 ( -8.536 0.000 -6.441) 10.694 3.213 ( 2.864 0.000 2.369) 3.717 3.271 ( -3.024 0.000 0.629) 3.089 3.276 ( 2.400 0.000 -1.413) 2.785 3.343 ( -3.985 0.000 -1.989) 4.454 3.484 ( 1.046 0.000 1.302) 1.670 3.504 ( -1.314 0.000 0.480) 1.399 3.542 ( 0.757 0.000 -3.752) 3.827 3.560 ( -0.563 0.000 -2.774) 2.830 3.660 ( 6.016 0.000 -1.921) 6.316 3.689 ( 4.244 0.000 1.869) 4.637 3.701 ( 3.510 0.000 1.029) 3.658 3.729 ( 1.328 0.000 0.310) 1.364 3.767 ( 0.034 0.000 -0.498) 0.499 3.781 ( -0.562 0.000 -2.932) 2.985 3.798 ( -2.051 0.000 0.338) 2.078 3.822 ( -3.777 0.000 -3.768) 5.335 3.883 ( 1.130 0.000 -0.305) 1.170 3.914 ( -1.237 0.000 0.742) 1.443 3.920 ( -2.119 0.000 -0.007) 2.119 3.937 ( -1.847 0.000 -1.939) 2.678 4.373 ( 5.306 0.000 4.918) 7.234 4.382 ( 0.431 0.000 2.702) 2.736 4.444 ( -4.408 0.000 4.266) 6.134 4.521 ( -4.487 0.000 3.408) 5.634 4.589 ( -1.732 0.000 4.388) 4.718 4.595 ( 1.631 0.000 3.360) 3.734 4.655 ( -3.471 0.000 5.097) 6.167 4.665 ( -4.935 0.000 5.396) 7.313 4.985 ( 5.765 0.000 5.339) 7.858 4.992 ( 1.763 0.000 2.143) 2.775 5.028 ( -1.955 0.000 4.155) 4.592 5.079 ( -3.510 0.000 7.819) 8.571 5.172 ( 4.693 0.000 5.936) 7.568 5.234 ( 5.695 0.000 5.136) 7.669 5.264 ( -4.945 0.000 4.076) 6.408 5.329 ( -3.998 0.000 6.396) 7.543 5.501 ( 5.817 0.000 -5.518) 8.018 5.529 ( 8.098 0.000 -6.466) 10.363 5.587 ( -3.457 0.000 -6.463) 7.329 5.640 ( -2.359 0.000 -6.314) 6.740 5.892 ( 3.120 0.000 -6.565) 7.269 5.948 ( -2.820 0.000 -7.077) 7.618 5.962 ( 0.519 0.000 -7.641) 7.658 5.975 ( -1.205 0.000 -7.151) 7.252 6.523 ( 0.347 0.000 0.077) 0.355 6.533 ( 1.599 0.000 1.691) 2.327 6.536 ( -0.902 0.000 0.038) 0.903 6.570 ( -2.194 0.000 0.758) 2.321 6.595 ( 0.943 0.000 0.643) 1.141 6.623 ( -1.701 0.000 1.150) 2.053 6.696 ( 1.695 0.000 -0.979) 1.958 6.743 ( -3.508 0.000 -1.197) 3.706 6.900 ( 0.340 0.000 -0.867) 0.932 6.928 ( 1.295 0.000 -3.026) 3.292 6.929 ( -2.330 0.000 -0.525) 2.389 6.971 ( -2.912 0.000 -4.098) 5.027 7.045 ( 3.306 0.000 1.681) 3.709 7.081 ( 1.329 0.000 0.946) 1.632 7.119 ( -4.119 0.000 0.624) 4.165 7.128 ( -3.151 0.000 1.383) 3.441 7.189 ( 4.508 0.000 4.923) 6.675 7.286 ( -5.085 0.000 5.127) 7.221 7.377 ( 1.981 0.000 3.470) 3.995 7.382 ( 3.378 0.000 1.642) 3.756 7.391 ( 0.852 0.000 2.618) 2.753 7.443 ( -2.164 0.000 3.632) 4.228 7.528 ( 2.110 0.000 -0.151) 2.115 7.565 ( -0.985 0.000 -0.395) 1.061 7.894 ( 8.055 0.000 1.630) 8.218 7.926 ( 3.194 0.000 -4.307) 5.362 8.002 ( -4.356 0.000 -1.658) 4.661 8.027 ( -2.706 0.000 0.380) 2.733 8.054 ( -0.862 0.000 -3.069) 3.188 8.090 ( 3.623 0.000 -4.178) 5.530 8.097 ( -2.376 0.000 -2.501) 3.450 8.152 ( -2.603 0.000 -3.440) 4.314 8.335 ( 1.492 0.000 -0.711) 1.652 8.337 ( 2.188 0.000 -1.173) 2.482 8.349 ( 0.027 0.000 -0.994) 0.994 8.356 ( 0.055 0.000 -1.527) 1.527 8.968 ( 3.345 0.000 -2.256) 4.035 8.993 ( 2.637 0.000 -2.054) 3.342 9.028 ( -2.615 0.000 -3.542) 4.402 9.043 ( -2.369 0.000 -4.093) 4.729 9.210 ( 2.994 0.000 4.102) 5.078 9.270 ( -3.028 0.000 3.607) 4.710 9.388 ( 1.821 0.000 -1.231) 2.198 9.422 ( -1.622 0.000 -0.703) 1.768 9.466 ( 2.048 0.000 2.853) 3.511 9.501 ( -1.746 0.000 3.095) 3.554 9.609 ( 0.202 0.000 -0.826) 0.850 9.614 ( -0.247 0.000 -0.473) 0.533 10.702 ( 2.767 0.000 14.570) 14.830 10.763 ( -3.380 0.000 15.166) 15.538 10.789 ( 3.659 0.000 12.169) 12.707 10.851 ( -2.722 0.000 13.591) 13.861 11.554 ( 2.626 0.000 -10.159) 10.492 11.604 ( -2.492 0.000 -9.714) 10.029 11.606 ( 0.710 0.000 -10.740) 10.763 11.647 ( -3.448 0.000 -10.709) 11.251 14.084 ( 2.714 0.000 2.105) 3.435 14.089 ( 3.013 0.000 1.329) 3.293 14.142 ( -3.035 0.000 -0.830) 3.147 14.147 ( -2.811 0.000 -1.075) 3.010 14.522 ( 0.194 0.000 2.203) 2.211 14.526 ( -0.205 0.000 2.267) 2.276 14.594 ( 0.900 0.000 -0.617) 1.092 14.606 ( -0.488 0.000 -0.940) 1.059 15.347 ( 3.468 0.000 -2.781) 4.446 15.390 ( -0.744 0.000 -4.054) 4.122 15.397 ( 3.094 0.000 -5.527) 6.335 15.425 ( 0.174 0.000 -5.784) 5.787 15.690 ( 1.676 0.000 2.744) 3.215 15.733 ( -2.590 0.000 2.017) 3.282 15.863 ( 1.365 0.000 -3.451) 3.711 15.898 ( -1.938 0.000 -4.233) 4.656 18.655 ( 4.061 0.000 3.605) 5.431 18.731 ( -3.571 0.000 2.664) 4.456 18.766 ( 3.833 0.000 3.050) 4.898 18.833 ( -2.759 0.000 0.602) 2.824 19.203 ( 3.448 0.000 -4.421) 5.607 19.270 ( -3.134 0.000 -7.875) 8.475 19.517 ( 5.677 0.000 -15.049) 16.084 19.615 ( -4.349 0.000 -16.873) 17.425 20.699 ( 2.042 0.000 14.135) 14.282 20.745 ( -2.639 0.000 13.833) 14.082 21.002 ( -0.212 0.000 10.204) 10.206 21.053 ( -5.537 0.000 10.777) 12.116 21.300 ( 1.953 0.000 -2.811) 3.423 21.339 ( 1.446 0.000 -9.472) 9.582 21.342 ( -2.318 0.000 -2.669) 3.535 21.369 ( -1.472 0.000 -8.820) 8.942 22.921 ( 0.489 0.000 5.402) 5.424 22.931 ( -0.576 0.000 5.382) 5.413 23.028 ( 2.070 0.000 4.301) 4.774 23.042 ( 1.358 0.000 4.218) 4.431 23.121 ( 0.823 0.000 -0.826) 1.166 23.145 ( 1.008 0.000 -0.066) 1.010 23.157 ( -0.305 0.000 -0.100) 0.321 23.171 ( -3.804 0.000 -0.582) 3.848 ======================= Grid point 35 (16/24) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.000 15.453 8.819) 17.793 0.709 ( 0.000 1.340 19.018) 19.066 0.763 ( 0.000 -3.311 17.120) 17.437 0.945 ( 0.000 -7.393 5.594) 9.271 1.070 ( 0.000 0.326 1.373) 1.411 1.159 ( 0.000 -5.776 1.141) 5.887 1.244 ( 0.000 7.815 -5.720) 9.684 1.327 ( 0.000 6.356 19.667) 20.669 1.382 ( 0.000 -2.327 -4.419) 4.994 1.406 ( 0.000 2.096 -6.782) 7.099 1.442 ( 0.000 -2.887 17.128) 17.370 1.499 ( 0.000 4.401 13.433) 14.136 1.517 ( 0.000 -4.697 -6.491) 8.013 1.606 ( 0.000 -4.344 9.826) 10.743 1.652 ( 0.000 10.275 -0.750) 10.302 1.670 ( 0.000 5.607 3.546) 6.634 1.697 ( 0.000 2.101 4.084) 4.593 1.731 ( 0.000 1.028 1.693) 1.981 1.785 ( 0.000 -2.480 0.033) 2.480 1.831 ( 0.000 0.801 0.975) 1.261 1.864 ( 0.000 4.125 2.222) 4.686 1.929 ( 0.000 1.856 -4.514) 4.880 1.945 ( 0.000 -3.308 -1.404) 3.594 1.966 ( 0.000 -1.304 -8.624) 8.722 2.031 ( 0.000 -1.397 -5.238) 5.421 2.037 ( 0.000 -7.160 -3.732) 8.074 2.111 ( 0.000 0.283 -5.588) 5.595 2.121 ( 0.000 -0.493 0.941) 1.062 2.128 ( 0.000 -2.535 -3.335) 4.189 2.180 ( 0.000 -7.209 -2.309) 7.569 2.263 ( 0.000 -0.253 2.124) 2.139 2.342 ( 0.000 -3.940 -2.682) 4.767 2.344 ( 0.000 -0.326 5.849) 5.858 2.354 ( 0.000 -0.901 4.612) 4.699 2.424 ( 0.000 1.509 1.364) 2.034 2.460 ( 0.000 -0.915 2.154) 2.340 2.482 ( 0.000 1.939 0.106) 1.942 2.523 ( 0.000 -1.209 -0.802) 1.451 2.567 ( 0.000 1.479 -0.550) 1.578 2.607 ( 0.000 4.508 -3.130) 5.488 2.616 ( 0.000 -0.715 -0.280) 0.768 2.669 ( 0.000 0.124 -0.943) 0.951 2.692 ( 0.000 4.605 2.443) 5.213 2.713 ( 0.000 1.153 0.346) 1.204 2.816 ( 0.000 -3.901 0.899) 4.003 2.831 ( 0.000 -7.970 0.495) 7.985 2.856 ( 0.000 -0.311 -7.451) 7.458 2.864 ( 0.000 -2.768 -6.359) 6.936 3.035 ( 0.000 0.052 -0.991) 0.992 3.076 ( 0.000 -2.283 -2.226) 3.189 3.203 ( 0.000 3.203 1.816) 3.682 3.208 ( 0.000 1.594 1.702) 2.332 3.296 ( 0.000 4.193 -1.195) 4.360 3.354 ( 0.000 -0.280 -4.056) 4.065 3.358 ( 0.000 -1.209 1.066) 1.612 3.387 ( 0.000 -2.441 -3.414) 4.197 3.482 ( 0.000 3.721 -0.374) 3.740 3.492 ( 0.000 1.721 -3.392) 3.804 3.536 ( 0.000 0.151 -3.292) 3.296 3.539 ( 0.000 -0.982 -2.396) 2.589 3.559 ( 0.000 1.368 3.337) 3.607 3.628 ( 0.000 5.302 0.970) 5.390 3.648 ( 0.000 -3.826 1.388) 4.069 3.698 ( 0.000 1.595 -0.595) 1.703 3.744 ( 0.000 2.420 -2.262) 3.312 3.762 ( 0.000 0.375 -3.068) 3.091 3.805 ( 0.000 -3.150 -1.160) 3.357 3.817 ( 0.000 -3.203 1.810) 3.679 3.902 ( 0.000 -0.548 -3.485) 3.528 3.919 ( 0.000 -1.600 -3.832) 4.153 3.959 ( 0.000 1.204 3.592) 3.789 3.982 ( 0.000 -0.595 2.899) 2.959 4.445 ( 0.000 1.222 -2.402) 2.695 4.473 ( 0.000 -1.103 -4.726) 4.853 4.524 ( 0.000 4.724 8.366) 9.608 4.553 ( 0.000 5.510 0.038) 5.510 4.638 ( 0.000 -4.189 7.967) 9.001 4.674 ( 0.000 -4.236 0.651) 4.286 4.857 ( 0.000 0.311 -0.933) 0.983 4.862 ( 0.000 3.740 3.945) 5.436 4.865 ( 0.000 -0.167 -1.266) 1.277 4.927 ( 0.000 -2.266 2.943) 3.714 5.051 ( 0.000 1.204 7.568) 7.663 5.081 ( 0.000 -1.558 9.686) 9.811 5.114 ( 0.000 1.177 12.321) 12.377 5.141 ( 0.000 -0.650 12.189) 12.206 5.219 ( 0.000 0.835 -6.900) 6.950 5.235 ( 0.000 -0.497 -6.401) 6.420 5.511 ( 0.000 -0.301 -5.421) 5.430 5.513 ( 0.000 1.659 6.700) 6.902 5.513 ( 0.000 -0.535 -5.865) 5.889 5.554 ( 0.000 -1.692 6.315) 6.538 5.852 ( 0.000 3.602 -8.437) 9.174 5.925 ( 0.000 -2.468 -8.508) 8.859 6.013 ( 0.000 0.020 -7.024) 7.024 6.020 ( 0.000 -0.630 -6.484) 6.514 6.498 ( 0.000 0.364 2.989) 3.011 6.509 ( 0.000 -0.526 1.941) 2.011 6.596 ( 0.000 2.409 0.550) 2.471 6.608 ( 0.000 0.987 -1.317) 1.646 6.626 ( 0.000 -0.583 -1.393) 1.510 6.647 ( 0.000 -1.783 1.786) 2.524 6.729 ( 0.000 6.010 -4.042) 7.242 6.827 ( 0.000 -2.715 -3.098) 4.119 6.945 ( 0.000 0.631 -0.791) 1.012 6.970 ( 0.000 -1.523 -1.238) 1.963 6.991 ( 0.000 0.402 -3.019) 3.046 7.000 ( 0.000 -0.375 -2.743) 2.769 7.050 ( 0.000 2.513 1.536) 2.945 7.085 ( 0.000 0.916 2.940) 3.079 7.114 ( 0.000 -2.649 -0.413) 2.681 7.127 ( 0.000 -2.699 3.110) 4.118 7.263 ( 0.000 1.783 2.447) 3.028 7.272 ( 0.000 4.324 -0.347) 4.338 7.303 ( 0.000 -1.274 1.609) 2.052 7.367 ( 0.000 -4.261 -4.184) 5.972 7.405 ( 0.000 -0.102 3.609) 3.611 7.417 ( 0.000 -1.095 4.571) 4.700 7.494 ( 0.000 0.691 8.515) 8.543 7.510 ( 0.000 -0.641 8.722) 8.745 7.718 ( 0.000 5.982 -7.782) 9.815 7.828 ( 0.000 -3.800 -8.663) 9.460 7.964 ( 0.000 0.585 -5.846) 5.876 7.983 ( 0.000 -1.000 -5.845) 5.930 8.128 ( 0.000 0.056 0.902) 0.904 8.130 ( 0.000 -0.095 0.599) 0.606 8.165 ( 0.000 1.672 -0.600) 1.777 8.189 ( 0.000 -0.209 -0.295) 0.362 8.265 ( 0.000 -0.118 0.696) 0.706 8.281 ( 0.000 -1.252 -0.357) 1.302 8.327 ( 0.000 0.229 -1.766) 1.781 8.332 ( 0.000 -0.180 -1.660) 1.669 8.904 ( 0.000 0.896 0.239) 0.927 8.923 ( 0.000 -0.739 0.660) 0.991 9.056 ( 0.000 -0.270 -2.673) 2.687 9.065 ( 0.000 -1.118 -3.435) 3.612 9.220 ( 0.000 4.736 2.279) 5.256 9.316 ( 0.000 -3.709 3.053) 4.804 9.373 ( 0.000 1.503 -0.971) 1.789 9.380 ( 0.000 0.486 1.579) 1.652 9.504 ( 0.000 3.464 0.632) 3.521 9.563 ( 0.000 1.220 0.525) 1.328 9.580 ( 0.000 -3.037 0.617) 3.099 9.596 ( 0.000 -1.257 -2.704) 2.982 10.655 ( 0.000 0.694 13.618) 13.636 10.672 ( 0.000 -0.742 12.184) 12.206 10.862 ( 0.000 1.210 15.495) 15.542 10.889 ( 0.000 -1.060 14.970) 15.007 11.515 ( 0.000 2.085 -10.986) 11.182 11.577 ( 0.000 -3.295 -10.987) 11.471 11.695 ( 0.000 2.101 -10.701) 10.906 11.747 ( 0.000 -2.675 -13.258) 13.525 14.029 ( 0.000 0.463 4.258) 4.283 14.042 ( 0.000 -0.601 4.764) 4.802 14.205 ( 0.000 0.105 -3.879) 3.880 14.207 ( 0.000 -0.062 -4.306) 4.306 14.530 ( 0.000 0.470 2.358) 2.404 14.540 ( 0.000 -0.369 1.740) 1.779 14.544 ( 0.000 1.973 0.859) 2.152 14.591 ( 0.000 -2.045 -1.131) 2.337 15.244 ( 0.000 0.150 -0.329) 0.361 15.249 ( 0.000 -0.259 -0.347) 0.433 15.374 ( 0.000 0.308 -5.243) 5.252 15.381 ( 0.000 -0.310 -5.412) 5.421 15.709 ( 0.000 4.081 4.075) 5.767 15.812 ( 0.000 1.172 0.801) 1.420 15.831 ( 0.000 -6.629 1.517) 6.800 15.841 ( 0.000 -1.240 -1.114) 1.667 18.591 ( 0.000 2.471 4.390) 5.038 18.648 ( 0.000 -2.312 4.496) 5.055 18.831 ( 0.000 2.425 0.690) 2.521 18.868 ( 0.000 -0.207 -2.074) 2.084 19.177 ( 0.000 3.528 -1.429) 3.807 19.287 ( 0.000 -5.294 -7.096) 8.853 19.468 ( 0.000 9.837 -15.907) 18.703 19.643 ( 0.000 -5.430 -18.381) 19.166 20.699 ( 0.000 3.301 14.042) 14.425 20.778 ( 0.000 -3.103 13.420) 13.774 21.120 ( 0.000 3.978 6.168) 7.339 21.249 ( 0.000 0.271 -5.675) 5.681 21.256 ( 0.000 -0.326 -3.234) 3.250 21.257 ( 0.000 -7.847 3.987) 8.802 21.390 ( 0.000 0.177 -4.944) 4.947 21.396 ( 0.000 -0.287 -2.592) 2.608 22.916 ( 0.000 0.553 5.644) 5.671 22.930 ( 0.000 -0.731 5.465) 5.514 22.958 ( 0.000 0.482 5.789) 5.810 22.969 ( 0.000 -0.452 5.823) 5.841 23.113 ( 0.000 0.324 -0.883) 0.941 23.124 ( 0.000 -0.600 -0.780) 0.984 23.181 ( 0.000 2.025 -0.775) 2.168 23.240 ( 0.000 -3.232 -1.979) 3.790 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.20 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -0.525 13.513 8.680) 16.069 0.817 ( 6.963 0.287 13.269) 14.988 0.859 ( 2.254 -2.313 10.643) 11.122 0.896 ( -1.849 -5.433 6.098) 8.374 1.051 ( 0.854 2.258 1.372) 2.777 1.136 ( -0.963 -5.450 -0.563) 5.563 1.237 ( -1.505 3.705 7.695) 8.672 1.305 ( -3.292 -1.378 5.749) 6.766 1.356 ( 2.872 6.455 1.037) 7.140 1.416 ( -4.533 3.353 3.756) 6.775 1.464 ( 2.359 2.332 -5.844) 6.720 1.534 ( 3.066 -4.621 -0.326) 5.556 1.548 ( 0.423 1.691 13.535) 13.647 1.619 ( -1.278 4.567 2.924) 5.571 1.636 ( 7.059 -2.609 5.945) 9.591 1.687 ( 1.243 -0.099 5.316) 5.460 1.726 ( 3.292 3.875 3.695) 6.286 1.778 ( 2.691 -2.380 1.463) 3.879 1.809 ( 3.698 1.199 -1.633) 4.216 1.847 ( 2.013 1.558 1.858) 3.152 1.876 ( -2.037 1.783 -0.317) 2.726 1.918 ( 1.344 -0.354 1.054) 1.744 1.958 ( 1.761 -0.763 -2.525) 3.172 2.018 ( 3.831 0.510 -4.609) 6.015 2.047 ( 2.758 -4.261 -3.976) 6.448 2.067 ( 2.027 -1.571 -4.393) 5.087 2.076 ( 0.293 0.506 -0.131) 0.599 2.147 ( 1.869 -1.726 -1.026) 2.743 2.175 ( 1.461 0.580 -0.826) 1.776 2.220 ( 2.714 -4.022 -1.929) 5.222 2.270 ( 1.958 -3.930 3.112) 5.382 2.313 ( -2.156 -2.415 2.458) 4.065 2.336 ( -2.244 -1.600 2.476) 3.705 2.348 ( -0.720 -1.074 4.447) 4.631 2.417 ( -0.794 1.303 0.029) 1.526 2.437 ( 1.613 -0.903 -0.005) 1.849 2.491 ( -2.088 4.485 -0.139) 4.949 2.540 ( 1.063 0.579 -0.854) 1.482 2.569 ( -0.419 -1.155 0.991) 1.578 2.578 ( -0.862 -1.065 -0.830) 1.602 2.645 ( -0.063 1.309 -0.307) 1.346 2.651 ( 0.228 -0.865 -1.303) 1.581 2.700 ( 0.795 3.218 -0.664) 3.380 2.704 ( -0.200 1.514 -2.291) 2.753 2.794 ( -2.175 -2.279 -1.349) 3.427 2.827 ( -2.048 -2.776 -3.101) 4.639 2.829 ( -2.572 -2.462 -5.259) 6.351 2.836 ( -2.456 -5.957 -2.021) 6.753 2.971 ( -5.208 2.288 -0.711) 5.732 3.024 ( -4.846 -1.366 -0.973) 5.128 3.149 ( -7.769 2.529 -5.580) 9.894 3.202 ( -4.185 -0.260 0.319) 4.205 3.234 ( 0.534 0.994 0.394) 1.195 3.247 ( -3.376 -1.139 -5.298) 6.384 3.399 ( -0.587 2.894 0.280) 2.966 3.423 ( -1.923 0.841 -1.155) 2.395 3.462 ( 1.047 0.576 0.638) 1.355 3.493 ( 3.281 -0.521 -1.169) 3.522 3.539 ( -0.873 3.278 2.130) 4.005 3.607 ( 4.247 2.224 -1.627) 5.063 3.619 ( 3.019 0.130 0.728) 3.108 3.631 ( 2.831 0.447 -0.290) 2.881 3.671 ( 0.992 1.661 -0.516) 2.003 3.685 ( -2.320 1.805 -1.233) 3.187 3.733 ( 1.448 -1.730 -2.190) 3.144 3.760 ( 0.274 -2.507 -2.529) 3.572 3.791 ( -1.392 -0.357 -1.973) 2.441 3.818 ( -0.390 -2.165 -1.040) 2.434 3.898 ( -0.452 0.129 -0.800) 0.928 3.922 ( 1.191 -1.590 0.071) 1.988 3.958 ( -0.696 1.070 1.509) 1.977 3.977 ( -0.516 -0.354 0.352) 0.718 4.401 ( -4.560 2.131 -0.210) 5.038 4.439 ( -2.604 -0.800 -0.279) 2.738 4.515 ( -1.201 4.840 5.040) 7.090 4.538 ( -0.440 3.738 2.505) 4.521 4.615 ( -3.858 -3.004 -0.479) 4.913 4.628 ( -1.629 -4.709 7.142) 8.709 4.765 ( -7.086 1.270 3.520) 8.014 4.793 ( -6.451 -0.621 4.068) 7.652 4.898 ( 2.931 1.787 2.450) 4.218 4.942 ( 1.515 -1.761 2.257) 3.239 5.080 ( 0.137 1.255 5.883) 6.017 5.095 ( 2.577 0.668 3.949) 4.763 5.118 ( 1.276 -0.213 10.365) 10.445 5.131 ( 1.320 -0.499 10.643) 10.736 5.319 ( 4.642 0.187 -3.698) 5.938 5.327 ( 6.089 -0.354 -3.683) 7.125 5.419 ( -2.056 0.131 1.448) 2.518 5.422 ( -1.766 -0.158 2.630) 3.172 5.613 ( 3.309 0.448 -4.145) 5.322 5.628 ( 2.323 -0.484 -3.274) 4.043 5.865 ( 1.567 2.925 -7.600) 8.293 5.929 ( 0.476 -2.332 -8.066) 8.410 5.995 ( -1.829 0.075 -7.101) 7.333 6.002 ( -1.808 -0.534 -6.775) 7.033 6.508 ( 0.797 0.147 2.380) 2.515 6.512 ( 0.446 -0.239 2.003) 2.066 6.576 ( -1.443 1.663 0.540) 2.267 6.606 ( -0.267 1.009 -0.708) 1.261 6.620 ( -1.393 -1.400 1.381) 2.410 6.639 ( -0.293 -0.405 -0.735) 0.889 6.715 ( -1.236 4.625 -3.130) 5.720 6.798 ( -3.009 -2.273 -2.548) 4.551 6.920 ( -1.938 0.304 -1.053) 2.227 6.932 ( -2.105 -0.499 -2.139) 3.043 6.965 ( -2.366 -0.460 -0.696) 2.509 6.978 ( -1.497 -1.344 -1.919) 2.780 7.044 ( -0.141 1.626 0.208) 1.646 7.073 ( -1.266 -0.802 0.262) 1.521 7.133 ( 2.549 0.528 3.695) 4.520 7.154 ( 0.706 -1.282 3.138) 3.462 7.235 ( -2.568 3.777 -0.168) 4.571 7.290 ( 0.861 0.111 0.872) 1.230 7.336 ( 1.677 -1.342 1.124) 2.424 7.341 ( 0.655 -1.593 1.738) 2.447 7.414 ( -0.568 -0.107 3.526) 3.573 7.423 ( 0.336 -1.705 3.682) 4.072 7.510 ( 0.848 1.349 3.616) 3.952 7.533 ( 2.484 -0.613 3.920) 4.682 7.778 ( 5.325 3.267 -3.288) 7.060 7.850 ( 2.171 -2.928 -6.399) 7.365 7.991 ( 2.525 0.593 -5.143) 5.761 8.011 ( 2.638 -1.042 -5.119) 5.853 8.098 ( -3.346 1.193 0.072) 3.553 8.116 ( -1.972 -0.332 0.118) 2.003 8.155 ( -2.682 0.096 -0.826) 2.808 8.164 ( -0.752 -0.703 -1.929) 2.187 8.287 ( 2.320 0.225 0.231) 2.342 8.297 ( 1.754 -0.586 -0.376) 1.887 8.340 ( 1.087 0.208 -1.699) 2.028 8.344 ( 1.045 -0.067 -1.654) 1.957 8.921 ( 1.804 0.721 -0.636) 2.044 8.939 ( 1.616 -0.804 -0.294) 1.829 9.054 ( -0.453 -0.240 -3.194) 3.234 9.060 ( -0.643 -0.829 -3.659) 3.806 9.226 ( 0.738 4.272 2.740) 5.128 9.303 ( -1.038 -2.131 2.917) 3.758 9.385 ( 1.081 1.356 -0.281) 1.757 9.401 ( 1.639 -0.778 1.918) 2.640 9.492 ( -1.071 3.179 0.337) 3.371 9.536 ( -2.045 0.095 1.060) 2.306 9.586 ( 0.159 -1.635 -0.138) 1.648 9.596 ( -0.062 -1.484 -1.851) 2.374 10.673 ( 1.740 1.029 13.760) 13.908 10.700 ( 2.541 -1.332 12.392) 12.720 10.842 ( -1.865 1.564 15.080) 15.276 10.875 ( -1.406 -1.245 14.623) 14.743 11.527 ( 1.243 1.562 -10.706) 10.891 11.574 ( -0.140 -2.527 -10.727) 11.021 11.672 ( -2.156 1.616 -10.440) 10.783 11.708 ( -3.448 -1.604 -11.712) 12.314 14.044 ( 1.572 0.222 3.548) 3.887 14.048 ( 1.038 -0.160 4.055) 4.189 14.189 ( -1.642 0.070 -3.184) 3.583 14.191 ( -1.684 -0.019 -3.255) 3.665 14.526 ( -0.345 0.387 1.862) 1.933 14.529 ( -0.126 0.120 2.172) 2.179 14.574 ( 1.577 0.655 0.122) 1.712 14.598 ( 0.448 -1.254 -0.883) 1.598 15.282 ( 3.556 0.552 -1.479) 3.891 15.300 ( 4.383 -0.994 -2.600) 5.192 15.388 ( 1.296 0.437 -5.077) 5.258 15.398 ( 1.512 -0.381 -5.378) 5.600 15.711 ( 0.208 3.714 3.125) 4.858 15.785 ( -2.082 -0.372 1.138) 2.401 15.834 ( -0.069 -1.622 -1.170) 2.001 15.850 ( 0.647 -4.005 -0.462) 4.083 18.618 ( 2.674 2.494 4.244) 5.602 18.675 ( 2.675 -2.284 4.291) 5.548 18.816 ( -1.726 2.558 1.315) 3.355 18.860 ( -1.069 -0.870 -0.802) 1.595 19.201 ( 2.570 4.488 -3.472) 6.229 19.320 ( 2.763 -4.741 -8.653) 10.246 19.456 ( -0.858 8.050 -15.199) 17.221 19.619 ( -2.428 -5.514 -17.770) 18.764 20.703 ( 0.512 2.872 14.064) 14.364 20.769 ( -0.868 -2.342 13.565) 13.793 21.059 ( -4.919 2.136 8.311) 9.891 21.139 ( -7.574 -4.269 7.650) 11.580 21.274 ( 1.466 0.376 -3.685) 3.984 21.293 ( 1.460 -1.646 -5.975) 6.367 21.383 ( -1.069 0.111 -4.325) 4.456 21.387 ( -0.817 -0.193 -5.540) 5.603 22.919 ( 0.244 0.568 5.546) 5.581 22.934 ( -0.134 -0.693 5.554) 5.599 22.982 ( 2.519 0.246 4.644) 5.289 22.990 ( 2.187 -0.414 5.244) 5.697 23.122 ( 0.648 0.191 -0.503) 0.842 23.128 ( 0.429 -0.193 -0.577) 0.744 23.171 ( -0.834 1.357 -0.588) 1.698 23.214 ( -2.412 -2.318 -1.237) 3.567 ======================= Grid point 37 (18/24) ======================= q-point: ( 0.40 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 2.879 9.062 7.704) 12.237 0.768 ( -6.014 2.315 5.442) 8.435 0.863 ( -0.337 -2.537 6.619) 7.096 0.881 ( -2.017 -2.167 7.211) 7.795 1.152 ( 2.867 -0.879 3.200) 4.385 1.159 ( 5.800 0.076 0.160) 5.803 1.196 ( -2.444 1.125 6.634) 7.159 1.260 ( -3.163 -2.557 4.269) 5.897 1.373 ( 2.541 4.328 3.706) 6.238 1.404 ( 2.664 1.034 1.277) 3.129 1.462 ( -4.140 3.287 1.672) 5.544 1.490 ( -5.471 1.685 1.435) 5.901 1.589 ( 5.446 2.075 1.650) 6.057 1.671 ( -0.307 1.056 0.056) 1.101 1.687 ( 4.290 -3.971 -0.637) 5.881 1.753 ( 2.225 3.445 1.704) 4.441 1.784 ( -1.827 -3.767 -1.459) 4.433 1.809 ( -2.764 -1.452 -0.028) 3.122 1.825 ( 2.149 1.202 1.812) 3.057 1.855 ( -0.207 0.852 5.639) 5.706 1.948 ( 7.370 0.249 2.272) 7.716 2.006 ( 6.605 -2.343 6.016) 9.236 2.041 ( 1.177 0.801 1.420) 2.011 2.067 ( 3.578 -0.317 1.269) 3.810 2.088 ( 3.493 1.919 -1.776) 4.363 2.129 ( 3.269 1.042 -0.447) 3.460 2.145 ( 4.023 -1.642 -2.415) 4.971 2.159 ( 1.525 0.583 2.475) 2.965 2.185 ( -0.487 -1.509 2.862) 3.271 2.241 ( -2.421 -0.829 3.620) 4.433 2.275 ( 0.436 0.430 3.540) 3.592 2.290 ( 2.189 0.989 0.707) 2.504 2.330 ( -0.718 -0.744 1.617) 1.919 2.374 ( 5.113 -6.388 1.290) 8.283 2.388 ( -2.409 0.729 1.056) 2.729 2.433 ( -4.861 -1.385 -0.108) 5.055 2.466 ( -2.326 0.794 -0.027) 2.458 2.503 ( -3.542 -3.042 1.366) 4.865 2.541 ( -0.428 -0.025 1.569) 1.627 2.583 ( 2.860 -2.003 -0.428) 3.518 2.633 ( -0.350 0.191 1.586) 1.635 2.652 ( -2.298 -1.660 1.171) 3.067 2.681 ( -4.773 -1.112 -2.756) 5.623 2.688 ( -7.656 -1.428 -2.093) 8.064 2.731 ( 1.140 3.217 -4.402) 5.571 2.771 ( -0.782 0.803 -4.835) 4.963 2.778 ( 0.721 -0.592 -4.411) 4.509 2.814 ( -0.392 -2.628 -3.080) 4.068 2.926 ( 1.346 1.183 -4.681) 5.012 2.956 ( 0.185 -1.361 -3.945) 4.178 3.015 ( -5.885 0.148 -6.676) 8.901 3.053 ( -7.488 -3.002 -5.735) 9.899 3.250 ( 1.382 1.277 -1.838) 2.630 3.260 ( 0.901 1.207 -1.634) 2.222 3.371 ( -1.416 4.073 0.925) 4.410 3.379 ( -2.085 2.897 -0.477) 3.601 3.481 ( 0.771 0.290 2.318) 2.460 3.498 ( -1.064 -0.379 2.161) 2.439 3.579 ( 1.599 1.186 -1.380) 2.423 3.598 ( -1.958 2.050 -1.551) 3.232 3.667 ( 2.111 -0.184 -0.044) 2.119 3.674 ( 1.166 -0.277 -0.762) 1.420 3.678 ( 2.534 -0.826 0.728) 2.763 3.719 ( -0.132 -3.351 -1.983) 3.896 3.749 ( 2.076 0.828 -0.277) 2.253 3.774 ( -0.490 -0.798 -0.185) 0.955 3.809 ( 1.778 1.420 -2.400) 3.307 3.831 ( 1.654 -0.123 -4.030) 4.358 3.891 ( 0.394 1.034 -0.541) 1.231 3.915 ( -0.802 -0.784 -0.026) 1.122 3.935 ( -1.402 1.553 -0.963) 2.304 3.956 ( -2.495 0.365 -1.966) 3.197 4.352 ( 1.254 1.504 2.760) 3.384 4.409 ( -0.506 -1.873 4.330) 4.745 4.463 ( -3.958 1.924 3.633) 5.706 4.506 ( -3.161 -0.890 3.692) 4.941 4.574 ( -0.539 -0.122 3.611) 3.653 4.607 ( -1.172 -1.870 4.490) 5.003 4.643 ( -1.533 3.128 4.999) 6.093 4.692 ( -4.061 -0.574 5.725) 7.043 4.966 ( 3.178 -0.364 3.589) 4.807 4.976 ( 1.613 -0.986 2.782) 3.364 5.060 ( -0.834 1.709 4.863) 5.221 5.083 ( -2.328 -0.232 6.144) 6.575 5.187 ( 4.796 1.292 5.999) 7.788 5.218 ( 5.313 -1.282 5.693) 7.892 5.277 ( -4.538 1.225 5.173) 6.990 5.311 ( -4.061 -1.531 6.294) 7.645 5.506 ( 5.607 0.406 -5.485) 7.854 5.517 ( 6.019 -0.684 -5.889) 8.449 5.615 ( -1.413 1.826 -6.586) 6.979 5.640 ( -1.708 -0.320 -6.445) 6.675 5.904 ( 2.008 1.181 -6.910) 7.292 5.936 ( -0.735 -1.342 -7.316) 7.474 5.959 ( -0.833 0.076 -7.249) 7.297 5.967 ( -1.255 -0.543 -7.161) 7.290 6.520 ( 0.732 0.434 1.409) 1.646 6.529 ( 0.503 0.210 2.157) 2.225 6.555 ( -0.164 0.416 1.069) 1.158 6.580 ( -2.054 -1.179 1.937) 3.060 6.610 ( 0.654 1.743 -0.553) 1.942 6.630 ( -0.937 0.858 -0.930) 1.575 6.697 ( 0.066 0.675 -1.720) 1.848 6.730 ( -3.201 -1.354 -1.647) 3.847 6.900 ( 0.242 0.352 -1.307) 1.375 6.918 ( 0.535 -0.955 -2.338) 2.582 6.924 ( -1.806 0.123 -1.056) 2.096 6.947 ( -1.963 -1.678 -2.450) 3.560 7.058 ( 2.265 0.865 0.612) 2.501 7.073 ( 1.318 -0.425 0.249) 1.407 7.123 ( -2.944 -0.042 2.522) 3.876 7.127 ( -3.388 -0.210 2.540) 4.240 7.241 ( 3.307 4.108 2.398) 5.793 7.301 ( -1.449 0.528 3.471) 3.798 7.342 ( 1.734 -1.132 2.268) 3.072 7.385 ( -0.158 -2.247 4.244) 4.805 7.412 ( 0.977 1.086 2.735) 3.101 7.422 ( 0.391 -0.230 2.955) 2.989 7.525 ( 0.672 0.074 -0.864) 1.097 7.547 ( -1.070 -1.433 -0.002) 1.788 7.899 ( 6.894 0.484 0.202) 6.914 7.914 ( 4.506 -0.854 -2.578) 5.261 8.010 ( -5.066 0.791 -0.418) 5.144 8.026 ( -4.959 -0.355 0.960) 5.064 8.054 ( 1.692 0.239 -3.963) 4.316 8.071 ( 2.927 -1.159 -3.827) 4.956 8.109 ( -1.958 0.891 -2.944) 3.646 8.135 ( -2.385 -1.294 -3.118) 4.133 8.330 ( 1.533 -0.041 -0.738) 1.702 8.334 ( 1.343 -0.317 -0.793) 1.592 8.357 ( 0.603 0.480 -1.651) 1.822 8.361 ( 0.440 0.170 -1.672) 1.737 8.966 ( 2.501 0.087 -2.776) 3.737 8.977 ( 1.841 -0.908 -2.857) 3.518 9.033 ( -1.486 0.218 -2.483) 2.902 9.038 ( -1.575 -0.313 -2.855) 3.275 9.250 ( 1.612 2.737 3.044) 4.400 9.280 ( -1.416 0.280 2.900) 3.239 9.409 ( 1.252 0.773 0.838) 1.694 9.423 ( 0.191 -0.921 2.210) 2.402 9.476 ( 0.023 1.987 0.127) 1.992 9.497 ( -1.798 0.201 1.042) 2.088 9.588 ( 0.177 -1.443 -0.671) 1.602 9.593 ( -0.250 -1.573 -0.952) 1.856 10.715 ( 2.431 1.096 14.399) 14.643 10.743 ( 0.744 -1.335 14.238) 14.320 10.809 ( -0.515 1.363 13.436) 13.514 10.838 ( -2.321 -1.138 13.682) 13.924 11.561 ( 2.087 0.637 -10.164) 10.396 11.580 ( 0.639 -1.109 -10.173) 10.253 11.626 ( -2.012 0.829 -10.350) 10.576 11.641 ( -2.980 -0.522 -10.555) 10.980 14.086 ( 2.779 0.163 1.909) 3.376 14.089 ( 2.921 -0.037 1.518) 3.292 14.144 ( -2.933 0.156 -0.923) 3.078 14.147 ( -2.847 -0.053 -1.039) 3.031 14.524 ( 0.033 0.165 1.904) 1.912 14.526 ( -0.165 -0.021 1.954) 1.961 14.595 ( 0.624 0.143 -0.373) 0.740 14.601 ( -0.083 -0.387 -0.542) 0.671 15.352 ( 2.989 0.509 -3.149) 4.371 15.370 ( 1.763 -1.039 -4.007) 4.500 15.412 ( 1.067 0.635 -5.126) 5.275 15.422 ( 0.496 -0.312 -5.452) 5.483 15.717 ( 0.631 2.193 1.818) 2.918 15.743 ( -2.025 0.450 1.277) 2.435 15.838 ( 0.632 -1.533 -2.143) 2.710 15.852 ( -0.473 -2.933 -2.116) 3.648 18.686 ( 4.125 2.550 3.683) 6.089 18.742 ( 3.779 -2.018 3.517) 5.543 18.764 ( -3.331 2.507 2.554) 4.889 18.818 ( -3.347 -1.745 1.712) 4.144 19.270 ( 4.151 5.509 -7.400) 10.116 19.337 ( -2.036 3.132 -9.868) 10.551 19.474 ( 3.389 -1.643 -14.584) 15.063 19.554 ( -4.175 -5.216 -16.136) 17.464 20.721 ( 1.295 1.740 13.987) 14.154 20.748 ( -1.306 -0.263 13.803) 13.867 20.985 ( -1.742 -0.545 11.074) 11.224 21.013 ( -4.563 -2.702 11.448) 12.617 21.305 ( 1.698 0.424 -3.533) 3.943 21.319 ( 0.950 -0.931 -5.169) 5.338 21.355 ( -1.257 0.512 -6.814) 6.948 21.364 ( -1.421 -0.348 -8.172) 8.302 22.924 ( 0.223 0.208 5.369) 5.378 22.929 ( -0.320 -0.220 5.354) 5.368 23.030 ( 2.029 0.160 4.557) 4.991 23.037 ( 1.709 -0.424 4.565) 4.893 23.126 ( 0.194 0.493 -0.711) 0.887 23.140 ( 0.178 -0.612 -0.298) 0.703 23.157 ( -0.637 0.152 -0.243) 0.698 23.164 ( -1.982 -0.461 -0.487) 2.092 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 0.000 12.212) 12.212 0.885 ( 0.000 0.000 -5.931) 5.931 1.072 ( 0.000 0.000 8.802) 8.802 1.113 ( 0.000 0.000 6.629) 6.629 1.128 ( 0.000 0.000 0.957) 0.957 1.156 ( 0.000 0.000 11.549) 11.549 1.283 ( 0.000 0.000 3.214) 3.214 1.289 ( 0.000 0.000 -4.147) 4.147 1.351 ( 0.000 0.000 -2.067) 2.067 1.417 ( 0.000 0.000 4.155) 4.155 1.444 ( 0.000 0.000 -5.651) 5.651 1.446 ( 0.000 0.000 5.942) 5.942 1.554 ( 0.000 0.000 -4.907) 4.907 1.632 ( 0.000 0.000 -12.606) 12.606 1.674 ( 0.000 0.000 -0.859) 0.859 1.705 ( 0.000 0.000 -6.693) 6.693 1.771 ( 0.000 0.000 7.737) 7.737 1.783 ( 0.000 0.000 5.297) 5.297 1.824 ( 0.000 0.000 7.639) 7.639 1.854 ( 0.000 0.000 9.680) 9.680 1.876 ( 0.000 0.000 1.589) 1.589 1.910 ( 0.000 0.000 -0.054) 0.054 1.938 ( 0.000 0.000 -6.164) 6.164 1.939 ( 0.000 0.000 -2.853) 2.853 1.970 ( 0.000 0.000 -5.900) 5.900 2.016 ( 0.000 0.000 10.495) 10.495 2.038 ( 0.000 0.000 -6.120) 6.120 2.074 ( 0.000 0.000 1.984) 1.984 2.144 ( 0.000 0.000 -0.723) 0.723 2.230 ( 0.000 0.000 -8.014) 8.014 2.253 ( 0.000 0.000 2.576) 2.576 2.347 ( 0.000 0.000 -6.116) 6.116 2.408 ( 0.000 0.000 2.196) 2.196 2.447 ( 0.000 0.000 -0.759) 0.759 2.487 ( 0.000 0.000 7.725) 7.725 2.493 ( 0.000 0.000 4.877) 4.877 2.558 ( 0.000 0.000 0.496) 0.496 2.561 ( 0.000 0.000 4.133) 4.133 2.571 ( 0.000 0.000 2.067) 2.067 2.580 ( 0.000 0.000 -1.255) 1.255 2.611 ( 0.000 0.000 0.054) 0.054 2.662 ( 0.000 0.000 -1.569) 1.569 2.685 ( 0.000 0.000 2.613) 2.613 2.694 ( 0.000 0.000 -4.440) 4.440 2.699 ( 0.000 0.000 -0.596) 0.596 2.736 ( 0.000 0.000 -4.856) 4.856 2.945 ( 0.000 0.000 1.090) 1.090 2.954 ( 0.000 0.000 0.202) 0.202 3.052 ( 0.000 0.000 -0.964) 0.964 3.078 ( 0.000 0.000 1.099) 1.099 3.104 ( 0.000 0.000 -5.282) 5.282 3.155 ( 0.000 0.000 -5.034) 5.034 3.217 ( 0.000 0.000 2.489) 2.489 3.274 ( 0.000 0.000 -3.603) 3.603 3.380 ( 0.000 0.000 0.588) 0.588 3.384 ( 0.000 0.000 1.717) 1.717 3.400 ( 0.000 0.000 -1.957) 1.957 3.439 ( 0.000 0.000 -2.880) 2.880 3.474 ( 0.000 0.000 1.255) 1.255 3.493 ( 0.000 0.000 -0.441) 0.441 3.620 ( 0.000 0.000 0.812) 0.812 3.624 ( 0.000 0.000 1.029) 1.029 3.640 ( 0.000 0.000 -0.769) 0.769 3.657 ( 0.000 0.000 -2.792) 2.792 3.739 ( 0.000 0.000 3.595) 3.595 3.751 ( 0.000 0.000 2.852) 2.852 3.817 ( 0.000 0.000 -3.547) 3.547 3.818 ( 0.000 0.000 -3.514) 3.514 3.906 ( 0.000 0.000 2.329) 2.329 3.950 ( 0.000 0.000 3.641) 3.641 3.965 ( 0.000 0.000 -2.363) 2.363 4.017 ( 0.000 0.000 -1.352) 1.352 4.409 ( 0.000 0.000 -0.259) 0.259 4.451 ( 0.000 0.000 -2.814) 2.814 4.475 ( 0.000 0.000 6.112) 6.112 4.590 ( 0.000 0.000 -1.341) 1.341 4.671 ( 0.000 0.000 2.626) 2.626 4.774 ( 0.000 0.000 -5.345) 5.345 4.879 ( 0.000 0.000 2.504) 2.504 4.885 ( 0.000 0.000 8.608) 8.608 4.887 ( 0.000 0.000 0.968) 0.968 5.014 ( 0.000 0.000 4.835) 4.835 5.055 ( 0.000 0.000 -9.025) 9.025 5.124 ( 0.000 0.000 -6.245) 6.245 5.193 ( 0.000 0.000 9.538) 9.538 5.269 ( 0.000 0.000 7.929) 7.929 5.358 ( 0.000 0.000 13.807) 13.807 5.372 ( 0.000 0.000 -9.009) 9.009 5.407 ( 0.000 0.000 -6.643) 6.643 5.431 ( 0.000 0.000 16.890) 16.890 5.609 ( 0.000 0.000 -12.303) 12.303 5.658 ( 0.000 0.000 9.960) 9.960 5.717 ( 0.000 0.000 8.682) 8.682 5.733 ( 0.000 0.000 -14.282) 14.282 5.850 ( 0.000 0.000 -9.883) 9.883 5.886 ( 0.000 0.000 -8.798) 8.798 6.538 ( 0.000 0.000 1.788) 1.788 6.558 ( 0.000 0.000 3.093) 3.093 6.570 ( 0.000 0.000 0.315) 0.315 6.574 ( 0.000 0.000 -1.122) 1.122 6.585 ( 0.000 0.000 -2.063) 2.063 6.608 ( 0.000 0.000 -2.184) 2.184 6.726 ( 0.000 0.000 3.582) 3.582 6.795 ( 0.000 0.000 -3.553) 3.553 6.929 ( 0.000 0.000 -0.120) 0.120 6.941 ( 0.000 0.000 -1.501) 1.501 6.962 ( 0.000 0.000 -0.900) 0.900 6.965 ( 0.000 0.000 -1.228) 1.228 7.104 ( 0.000 0.000 5.614) 5.614 7.145 ( 0.000 0.000 1.239) 1.239 7.146 ( 0.000 0.000 0.411) 0.411 7.229 ( 0.000 0.000 0.112) 0.112 7.243 ( 0.000 0.000 2.530) 2.530 7.250 ( 0.000 0.000 -6.307) 6.307 7.264 ( 0.000 0.000 -0.009) 0.009 7.291 ( 0.000 0.000 -2.049) 2.049 7.476 ( 0.000 0.000 3.689) 3.689 7.548 ( 0.000 0.000 7.208) 7.208 7.550 ( 0.000 0.000 -4.096) 4.096 7.666 ( 0.000 0.000 9.474) 9.474 7.698 ( 0.000 0.000 9.606) 9.606 7.703 ( 0.000 0.000 -8.919) 8.919 7.830 ( 0.000 0.000 -7.794) 7.794 7.866 ( 0.000 0.000 -8.002) 8.002 8.137 ( 0.000 0.000 0.202) 0.202 8.139 ( 0.000 0.000 -0.020) 0.020 8.154 ( 0.000 0.000 1.649) 1.649 8.181 ( 0.000 0.000 -0.979) 0.979 8.282 ( 0.000 0.000 0.431) 0.431 8.290 ( 0.000 0.000 0.197) 0.197 8.295 ( 0.000 0.000 -1.079) 1.079 8.305 ( 0.000 0.000 -1.304) 1.304 8.918 ( 0.000 0.000 2.674) 2.674 8.960 ( 0.000 0.000 2.134) 2.134 8.991 ( 0.000 0.000 -4.860) 4.860 9.009 ( 0.000 0.000 -2.934) 2.934 9.229 ( 0.000 0.000 4.227) 4.227 9.298 ( 0.000 0.000 -2.948) 2.948 9.419 ( 0.000 0.000 2.213) 2.213 9.447 ( 0.000 0.000 4.860) 4.860 9.451 ( 0.000 0.000 -1.095) 1.095 9.536 ( 0.000 0.000 -4.441) 4.441 9.602 ( 0.000 0.000 1.812) 1.812 9.621 ( 0.000 0.000 -0.258) 0.258 10.939 ( 0.000 0.000 15.572) 15.572 10.967 ( 0.000 0.000 19.237) 19.237 11.161 ( 0.000 0.000 16.780) 16.780 11.185 ( 0.000 0.000 14.704) 14.704 11.239 ( 0.000 0.000 -15.401) 15.401 11.339 ( 0.000 0.000 -18.958) 18.958 11.444 ( 0.000 0.000 -12.692) 12.692 11.470 ( 0.000 0.000 -16.201) 16.201 14.088 ( 0.000 0.000 2.743) 2.743 14.119 ( 0.000 0.000 2.435) 2.435 14.137 ( 0.000 0.000 -2.869) 2.869 14.155 ( 0.000 0.000 -1.853) 1.853 14.548 ( 0.000 0.000 1.068) 1.068 14.559 ( 0.000 0.000 0.056) 0.056 14.563 ( 0.000 0.000 1.433) 1.433 14.584 ( 0.000 0.000 -1.117) 1.117 15.246 ( 0.000 0.000 1.046) 1.046 15.251 ( 0.000 0.000 0.593) 0.593 15.286 ( 0.000 0.000 -3.319) 3.319 15.292 ( 0.000 0.000 -3.903) 3.903 15.747 ( 0.000 0.000 3.975) 3.975 15.811 ( 0.000 0.000 -2.788) 2.788 15.836 ( 0.000 0.000 2.158) 2.158 15.879 ( 0.000 0.000 -2.402) 2.402 18.656 ( 0.000 0.000 5.560) 5.560 18.764 ( 0.000 0.000 -5.638) 5.638 18.770 ( 0.000 0.000 4.844) 4.844 18.818 ( 0.000 0.000 0.037) 0.037 19.179 ( 0.000 0.000 -4.368) 4.368 19.196 ( 0.000 0.000 -5.980) 5.980 19.226 ( 0.000 0.000 6.691) 6.691 19.406 ( 0.000 0.000 -12.620) 12.620 20.911 ( 0.000 0.000 11.631) 11.631 21.055 ( 0.000 0.000 11.731) 11.731 21.101 ( 0.000 0.000 -8.665) 8.665 21.166 ( 0.000 0.000 3.484) 3.484 21.220 ( 0.000 0.000 -2.396) 2.396 21.247 ( 0.000 0.000 -8.751) 8.751 21.365 ( 0.000 0.000 0.242) 0.242 21.376 ( 0.000 0.000 -0.973) 0.973 23.015 ( 0.000 0.000 5.198) 5.198 23.026 ( 0.000 0.000 3.768) 3.768 23.072 ( 0.000 0.000 4.294) 4.294 23.074 ( 0.000 0.000 6.661) 6.661 23.082 ( 0.000 0.000 -2.138) 2.138 23.096 ( 0.000 0.000 -3.221) 3.221 23.132 ( 0.000 0.000 -2.091) 2.091 23.192 ( 0.000 0.000 -5.769) 5.769 ======================= Grid point 46 (20/24) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 1.797 0.000 12.741) 12.868 0.908 ( 1.629 0.000 -7.142) 7.326 1.042 ( -4.926 0.000 5.386) 7.299 1.046 ( -2.678 0.000 3.623) 4.505 1.083 ( -1.289 0.000 4.605) 4.781 1.164 ( -6.192 0.000 0.165) 6.194 1.281 ( 4.624 0.000 -0.315) 4.634 1.299 ( -3.562 0.000 -0.082) 3.563 1.364 ( -0.788 0.000 7.088) 7.132 1.439 ( -2.349 0.000 5.530) 6.008 1.445 ( 5.561 0.000 2.822) 6.236 1.490 ( 6.376 0.000 -0.112) 6.377 1.592 ( 5.053 0.000 -9.623) 10.869 1.613 ( -1.711 0.000 -4.596) 4.904 1.694 ( -0.879 0.000 0.048) 0.880 1.719 ( 3.485 0.000 -2.651) 4.379 1.793 ( 2.259 0.000 2.318) 3.237 1.799 ( -0.865 0.000 4.536) 4.618 1.817 ( 1.471 0.000 1.534) 2.126 1.876 ( 1.859 0.000 0.189) 1.868 1.903 ( -1.082 0.000 0.689) 1.282 1.928 ( 4.443 0.000 1.052) 4.566 1.954 ( 1.855 0.000 -2.521) 3.130 1.980 ( 3.174 0.000 -4.402) 5.427 2.025 ( 5.504 0.000 11.308) 12.576 2.065 ( 7.726 0.000 0.979) 7.788 2.110 ( 2.728 0.000 -0.005) 2.728 2.142 ( 6.034 0.000 2.822) 6.662 2.179 ( 4.654 0.000 -0.306) 4.664 2.250 ( 2.758 0.000 -7.382) 7.880 2.264 ( 0.979 0.000 2.420) 2.611 2.373 ( 2.786 0.000 -5.710) 6.353 2.393 ( -1.589 0.000 1.646) 2.288 2.408 ( -3.359 0.000 -0.153) 3.363 2.466 ( -1.749 0.000 3.505) 3.917 2.470 ( -1.861 0.000 4.616) 4.977 2.513 ( -2.325 0.000 5.342) 5.826 2.548 ( -1.125 0.000 2.113) 2.394 2.583 ( -0.412 0.000 -2.522) 2.555 2.587 ( 0.619 0.000 -0.472) 0.778 2.623 ( 0.512 0.000 0.673) 0.845 2.648 ( -0.864 0.000 -5.294) 5.364 2.659 ( -2.545 0.000 -1.422) 2.915 2.672 ( -2.076 0.000 -1.883) 2.803 2.696 ( 0.371 0.000 2.660) 2.685 2.743 ( -0.312 0.000 -2.995) 3.011 2.915 ( -2.999 0.000 0.889) 3.128 2.924 ( -3.708 0.000 -0.181) 3.713 2.967 ( -5.858 0.000 -1.537) 6.056 2.979 ( -10.648 0.000 -2.435) 10.922 3.049 ( -3.525 0.000 0.972) 3.656 3.122 ( -4.809 0.000 -5.846) 7.570 3.223 ( 0.564 0.000 1.466) 1.571 3.251 ( -1.434 0.000 -1.913) 2.391 3.318 ( -3.454 0.000 0.299) 3.467 3.355 ( -3.395 0.000 -3.053) 4.566 3.448 ( 3.567 0.000 0.049) 3.568 3.474 ( 2.467 0.000 -1.763) 3.032 3.507 ( 0.641 0.000 1.992) 2.092 3.545 ( 1.098 0.000 -1.336) 1.729 3.590 ( 1.336 0.000 2.123) 2.508 3.621 ( 1.680 0.000 -1.512) 2.261 3.660 ( 2.151 0.000 0.590) 2.230 3.674 ( 1.657 0.000 -0.979) 1.925 3.757 ( -0.163 0.000 2.208) 2.214 3.769 ( 2.354 0.000 -0.242) 2.367 3.782 ( -1.179 0.000 -0.641) 1.342 3.816 ( -0.661 0.000 -3.021) 3.092 3.926 ( -2.414 0.000 2.533) 3.499 3.929 ( 0.236 0.000 -0.110) 0.260 3.953 ( -1.706 0.000 -0.389) 1.750 3.987 ( -3.143 0.000 -1.180) 3.357 4.409 ( 0.556 0.000 0.311) 0.638 4.411 ( -0.944 0.000 1.293) 1.601 4.524 ( 3.602 0.000 3.351) 4.919 4.585 ( 0.623 0.000 0.162) 0.644 4.647 ( -2.909 0.000 3.834) 4.812 4.743 ( -4.007 0.000 -3.776) 5.506 4.828 ( -4.305 0.000 3.645) 5.641 4.839 ( -4.069 0.000 2.104) 4.581 4.930 ( 3.193 0.000 4.299) 5.355 5.015 ( -0.094 0.000 3.936) 3.937 5.049 ( -0.807 0.000 -5.802) 5.858 5.105 ( -0.757 0.000 -3.621) 3.700 5.295 ( 7.461 0.000 4.829) 8.888 5.310 ( 4.406 0.000 4.523) 6.314 5.329 ( 0.844 0.000 7.880) 7.925 5.377 ( -0.784 0.000 2.471) 2.592 5.449 ( 0.578 0.000 9.575) 9.592 5.451 ( 4.649 0.000 -2.588) 5.321 5.561 ( -4.123 0.000 -6.828) 7.977 5.609 ( -4.156 0.000 4.283) 5.968 5.739 ( 1.424 0.000 1.428) 2.017 5.760 ( 1.766 0.000 -9.704) 9.863 5.836 ( -1.542 0.000 -9.208) 9.336 5.864 ( -2.276 0.000 -8.462) 8.763 6.536 ( -0.176 0.000 1.540) 1.550 6.549 ( -0.550 0.000 0.925) 1.077 6.555 ( -0.995 0.000 0.113) 1.002 6.576 ( -0.538 0.000 -2.175) 2.241 6.594 ( 1.300 0.000 1.458) 1.953 6.632 ( 1.829 0.000 -2.049) 2.746 6.707 ( -1.801 0.000 3.443) 3.885 6.771 ( -2.430 0.000 -3.118) 3.953 6.902 ( -2.215 0.000 -0.640) 2.306 6.904 ( -1.794 0.000 -0.527) 1.869 6.938 ( -2.256 0.000 -1.215) 2.562 6.950 ( -1.863 0.000 -2.256) 2.926 7.108 ( 0.163 0.000 6.369) 6.371 7.114 ( -1.818 0.000 1.331) 2.253 7.140 ( -0.527 0.000 -0.709) 0.883 7.213 ( -2.979 0.000 -1.101) 3.175 7.241 ( 0.816 0.000 3.347) 3.445 7.295 ( 5.165 0.000 -4.800) 7.051 7.319 ( 4.304 0.000 0.651) 4.353 7.336 ( 3.528 0.000 -1.457) 3.817 7.473 ( -4.530 0.000 2.589) 5.217 7.475 ( -0.120 0.000 1.295) 1.301 7.549 ( -1.366 0.000 4.060) 4.283 7.621 ( -2.828 0.000 0.142) 2.831 7.783 ( 5.640 0.000 -0.290) 5.647 7.790 ( 7.296 0.000 4.993) 8.841 7.876 ( 4.186 0.000 -6.067) 7.371 7.913 ( 4.335 0.000 -6.450) 7.771 8.097 ( -3.584 0.000 1.130) 3.758 8.113 ( -2.403 0.000 -0.541) 2.463 8.147 ( -1.468 0.000 -0.404) 1.522 8.150 ( -3.260 0.000 -0.365) 3.281 8.295 ( 1.436 0.000 0.331) 1.474 8.297 ( 1.249 0.000 -0.055) 1.251 8.316 ( 1.400 0.000 -0.656) 1.546 8.319 ( 1.135 0.000 -0.929) 1.467 8.924 ( 0.683 0.000 1.962) 2.077 8.962 ( 0.175 0.000 1.353) 1.365 8.985 ( -0.483 0.000 -4.307) 4.334 9.001 ( -0.835 0.000 -2.663) 2.791 9.247 ( 1.711 0.000 4.203) 4.538 9.314 ( 1.598 0.000 -2.877) 3.291 9.386 ( -2.243 0.000 3.170) 3.883 9.432 ( -1.684 0.000 -1.649) 2.357 9.482 ( 2.336 0.000 3.632) 4.318 9.552 ( 1.287 0.000 -3.545) 3.771 9.589 ( -1.250 0.000 2.200) 2.530 9.615 ( -0.596 0.000 -0.601) 0.846 10.969 ( 2.980 0.000 14.910) 15.205 10.977 ( 1.101 0.000 18.613) 18.646 11.129 ( -2.792 0.000 15.186) 15.441 11.168 ( -1.813 0.000 14.355) 14.469 11.271 ( 2.711 0.000 -13.134) 13.410 11.337 ( 0.032 0.000 -17.651) 17.651 11.429 ( -1.534 0.000 -12.723) 12.816 11.448 ( -2.222 0.000 -15.716) 15.872 14.095 ( 0.670 0.000 2.301) 2.396 14.114 ( -0.259 0.000 2.207) 2.222 14.136 ( -0.206 0.000 -2.129) 2.139 14.148 ( -0.616 0.000 -1.583) 1.699 14.549 ( 0.121 0.000 1.186) 1.192 14.563 ( -0.098 0.000 1.353) 1.357 14.567 ( 0.630 0.000 -0.579) 0.856 14.584 ( 0.003 0.000 -1.226) 1.226 15.271 ( 2.418 0.000 0.812) 2.551 15.281 ( 2.763 0.000 -0.145) 2.767 15.307 ( 1.847 0.000 -2.824) 3.374 15.313 ( 1.917 0.000 -3.582) 4.063 15.742 ( -0.403 0.000 3.617) 3.639 15.803 ( -0.626 0.000 -2.834) 2.903 15.816 ( -1.980 0.000 2.129) 2.908 15.862 ( -1.636 0.000 -2.886) 3.318 18.679 ( 2.326 0.000 5.395) 5.876 18.778 ( 1.509 0.000 -2.172) 2.645 18.791 ( 1.757 0.000 0.983) 2.014 18.814 ( -0.567 0.000 1.031) 1.176 19.175 ( -0.328 0.000 -2.663) 2.683 19.217 ( -0.905 0.000 5.376) 5.452 19.218 ( 2.266 0.000 -7.411) 7.750 19.390 ( -1.736 0.000 -12.420) 12.541 20.920 ( 0.937 0.000 11.747) 11.784 21.035 ( -1.879 0.000 11.798) 11.947 21.110 ( 0.906 0.000 -7.717) 7.770 21.157 ( -0.517 0.000 3.350) 3.390 21.222 ( 0.374 0.000 -2.897) 2.922 21.233 ( -1.470 0.000 -9.057) 9.175 21.309 ( -5.029 0.000 2.025) 5.421 21.347 ( -2.810 0.000 -1.902) 3.393 23.015 ( 0.021 0.000 4.884) 4.884 23.043 ( 1.501 0.000 2.535) 2.946 23.047 ( -1.297 0.000 3.977) 4.183 23.081 ( 0.739 0.000 1.731) 1.882 23.098 ( 0.218 0.000 -0.842) 0.870 23.114 ( 1.759 0.000 0.364) 1.797 23.140 ( 0.680 0.000 -1.511) 1.656 23.180 ( -1.208 0.000 -4.384) 4.548 ======================= Grid point 47 (21/24) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 5.318 0.000 12.093) 13.211 0.906 ( -7.981 0.000 10.013) 12.805 0.935 ( 2.099 0.000 -2.894) 3.575 1.009 ( -4.674 0.000 2.126) 5.135 1.093 ( 2.968 0.000 -2.436) 3.840 1.099 ( 3.196 0.000 -5.721) 6.553 1.192 ( -6.669 0.000 -1.540) 6.844 1.210 ( -6.870 0.000 -3.859) 7.880 1.444 ( 5.450 0.000 6.328) 8.351 1.465 ( 4.197 0.000 6.182) 7.472 1.521 ( -1.881 0.000 1.862) 2.647 1.545 ( -2.908 0.000 3.076) 4.233 1.641 ( 7.285 0.000 1.209) 7.384 1.657 ( 4.930 0.000 -3.565) 6.084 1.745 ( -1.868 0.000 0.860) 2.056 1.765 ( 3.380 0.000 -0.324) 3.395 1.766 ( 0.223 0.000 -0.279) 0.357 1.808 ( -4.756 0.000 -2.240) 5.257 1.826 ( -1.789 0.000 1.461) 2.310 1.835 ( -1.329 0.000 0.488) 1.415 1.941 ( 6.912 0.000 1.548) 7.084 2.009 ( 5.153 0.000 -4.534) 6.864 2.051 ( 1.994 0.000 1.696) 2.617 2.088 ( 2.673 0.000 -2.512) 3.669 2.095 ( 0.292 0.000 2.060) 2.081 2.141 ( 2.389 0.000 -1.458) 2.798 2.160 ( 2.550 0.000 6.656) 7.128 2.240 ( -0.896 0.000 -1.553) 1.793 2.294 ( 3.061 0.000 5.152) 5.993 2.307 ( 8.270 0.000 3.256) 8.888 2.332 ( 4.414 0.000 7.384) 8.603 2.354 ( 1.120 0.000 4.183) 4.331 2.408 ( 3.327 0.000 -0.743) 3.408 2.424 ( -2.716 0.000 0.137) 2.719 2.441 ( 2.198 0.000 -0.523) 2.259 2.452 ( -2.217 0.000 -0.295) 2.237 2.495 ( 3.385 0.000 0.744) 3.465 2.525 ( -1.628 0.000 1.073) 1.950 2.551 ( -2.423 0.000 -1.762) 2.996 2.579 ( -1.958 0.000 -5.705) 6.032 2.601 ( -0.648 0.000 0.057) 0.651 2.613 ( -1.321 0.000 -0.998) 1.655 2.636 ( -1.451 0.000 -2.997) 3.330 2.662 ( 0.236 0.000 -3.748) 3.755 2.697 ( -0.196 0.000 1.518) 1.531 2.730 ( 0.201 0.000 -2.091) 2.100 2.743 ( -10.920 0.000 2.140) 11.127 2.801 ( -6.814 0.000 -3.093) 7.483 2.879 ( -0.118 0.000 1.213) 1.219 2.918 ( 0.393 0.000 -2.621) 2.651 2.946 ( -6.164 0.000 -0.462) 6.181 2.989 ( -6.859 0.000 -4.398) 8.148 3.237 ( 1.057 0.000 -0.067) 1.059 3.245 ( 1.073 0.000 -1.466) 1.817 3.266 ( -2.001 0.000 -0.156) 2.007 3.289 ( -3.237 0.000 -2.619) 4.164 3.496 ( 1.523 0.000 -0.458) 1.591 3.509 ( 0.948 0.000 -0.341) 1.008 3.513 ( 0.300 0.000 0.571) 0.645 3.521 ( -1.442 0.000 -0.741) 1.621 3.645 ( 4.347 0.000 1.357) 4.554 3.694 ( 3.171 0.000 -3.013) 4.374 3.725 ( 2.603 0.000 1.045) 2.805 3.730 ( 3.837 0.000 1.057) 3.980 3.740 ( -0.980 0.000 -0.481) 1.092 3.755 ( -3.001 0.000 -1.927) 3.566 3.784 ( -0.186 0.000 1.706) 1.716 3.810 ( -1.262 0.000 -0.407) 1.326 3.880 ( -0.412 0.000 0.573) 0.706 3.901 ( -1.979 0.000 -1.277) 2.355 3.911 ( -2.271 0.000 -0.890) 2.439 3.916 ( -3.253 0.000 -1.226) 3.476 4.446 ( 3.708 0.000 3.306) 4.968 4.458 ( 5.721 0.000 2.772) 6.357 4.549 ( -6.247 0.000 5.491) 8.318 4.587 ( -3.104 0.000 2.376) 3.909 4.644 ( 0.574 0.000 0.593) 0.825 4.646 ( 4.794 0.000 1.044) 4.906 4.740 ( -4.702 0.000 2.746) 5.445 4.743 ( -5.722 0.000 2.290) 6.163 5.002 ( 4.128 0.000 -0.078) 4.129 5.013 ( 0.240 0.000 1.493) 1.513 5.027 ( -1.131 0.000 -1.684) 2.028 5.074 ( -2.927 0.000 -3.728) 4.740 5.375 ( 4.466 0.000 6.885) 8.206 5.381 ( 2.713 0.000 8.730) 9.141 5.429 ( 1.046 0.000 0.288) 1.085 5.431 ( 4.062 0.000 -2.571) 4.807 5.448 ( 1.205 0.000 9.362) 9.439 5.490 ( -2.149 0.000 -1.240) 2.481 5.491 ( -0.744 0.000 6.677) 6.718 5.539 ( -2.051 0.000 -2.582) 3.297 5.760 ( 1.123 0.000 -5.748) 5.856 5.785 ( 0.904 0.000 -9.531) 9.574 5.795 ( -2.392 0.000 -7.919) 8.272 5.812 ( -2.403 0.000 -8.778) 9.101 6.534 ( 0.030 0.000 0.915) 0.916 6.540 ( -0.561 0.000 0.462) 0.727 6.545 ( 0.288 0.000 -0.207) 0.355 6.559 ( -1.057 0.000 -1.277) 1.658 6.626 ( 1.899 0.000 2.325) 3.002 6.666 ( -2.269 0.000 2.828) 3.626 6.668 ( 1.983 0.000 -1.993) 2.812 6.715 ( -2.939 0.000 -2.062) 3.591 6.884 ( 0.239 0.000 -1.115) 1.140 6.884 ( -0.052 0.000 -0.714) 0.716 6.899 ( -1.558 0.000 -1.297) 2.028 6.907 ( -2.053 0.000 -2.091) 2.931 7.102 ( 0.820 0.000 1.128) 1.394 7.107 ( 0.002 0.000 3.539) 3.539 7.119 ( -1.252 0.000 -0.550) 1.368 7.145 ( -3.433 0.000 -0.245) 3.441 7.290 ( 4.197 0.000 5.645) 7.034 7.381 ( -4.378 0.000 4.596) 6.347 7.393 ( 4.209 0.000 -3.749) 5.637 7.416 ( 4.629 0.000 1.919) 5.011 7.425 ( 5.229 0.000 0.617) 5.265 7.460 ( -1.119 0.000 -3.365) 3.547 7.502 ( -3.664 0.000 2.422) 4.392 7.546 ( -5.253 0.000 -2.406) 5.778 7.897 ( 6.006 0.000 1.600) 6.215 7.934 ( 7.197 0.000 2.094) 7.496 7.966 ( 4.733 0.000 -3.617) 5.957 7.994 ( -0.413 0.000 -1.642) 1.693 8.024 ( 0.205 0.000 -0.774) 0.800 8.051 ( -3.963 0.000 -2.208) 4.536 8.063 ( -5.435 0.000 1.497) 5.637 8.097 ( -3.635 0.000 -2.255) 4.277 8.326 ( 1.299 0.000 -0.189) 1.313 8.326 ( 1.347 0.000 -0.182) 1.360 8.336 ( 0.358 0.000 -0.410) 0.544 8.336 ( 0.366 0.000 -0.541) 0.653 8.946 ( 1.556 0.000 0.173) 1.565 8.967 ( 0.348 0.000 -0.586) 0.682 8.975 ( -0.507 0.000 -2.726) 2.772 8.978 ( -1.579 0.000 -1.638) 2.275 9.289 ( 2.551 0.000 3.948) 4.701 9.339 ( -2.593 0.000 3.493) 4.351 9.352 ( 2.198 0.000 -2.637) 3.433 9.394 ( -2.160 0.000 -2.216) 3.095 9.524 ( 2.016 0.000 3.138) 3.730 9.559 ( -1.699 0.000 2.789) 3.266 9.577 ( 1.282 0.000 -2.348) 2.675 9.599 ( -0.995 0.000 -1.378) 1.700 11.012 ( 2.465 0.000 17.414) 17.587 11.040 ( 4.128 0.000 13.913) 14.513 11.068 ( -3.285 0.000 16.135) 16.466 11.116 ( -3.523 0.000 13.710) 14.155 11.329 ( 3.225 0.000 -12.798) 13.198 11.351 ( 1.597 0.000 -15.525) 15.607 11.388 ( -2.730 0.000 -12.786) 13.074 11.396 ( -2.828 0.000 -15.045) 15.308 14.112 ( 1.079 0.000 1.015) 1.482 14.116 ( 0.466 0.000 1.182) 1.270 14.128 ( -0.603 0.000 -0.603) 0.853 14.133 ( -0.995 0.000 -0.561) 1.142 14.553 ( 0.272 0.000 1.316) 1.344 14.559 ( -0.297 0.000 1.321) 1.354 14.577 ( 0.426 0.000 -1.204) 1.277 14.583 ( -0.191 0.000 -1.347) 1.360 15.320 ( 2.149 0.000 -0.058) 2.150 15.333 ( 2.063 0.000 -1.422) 2.506 15.336 ( 0.633 0.000 -1.521) 1.647 15.345 ( 0.858 0.000 -2.641) 2.777 15.742 ( 0.632 0.000 2.826) 2.896 15.771 ( -2.284 0.000 2.238) 3.197 15.799 ( 0.479 0.000 -3.224) 3.259 15.824 ( -2.011 0.000 -3.465) 4.006 18.735 ( 3.191 0.000 4.677) 5.662 18.789 ( -2.178 0.000 3.087) 3.778 18.810 ( 1.441 0.000 -1.181) 1.863 18.819 ( 0.690 0.000 -0.746) 1.016 19.174 ( 0.472 0.000 0.439) 0.644 19.194 ( -1.349 0.000 2.992) 3.282 19.276 ( 3.494 0.000 -9.981) 10.575 19.342 ( -3.150 0.000 -11.668) 12.086 20.947 ( 1.919 0.000 11.926) 12.079 20.991 ( -2.500 0.000 11.929) 12.189 21.134 ( 1.813 0.000 -2.126) 2.794 21.165 ( 1.441 0.000 -0.206) 1.456 21.190 ( -3.110 0.000 -7.142) 7.790 21.215 ( -3.698 0.000 1.217) 3.893 21.240 ( 1.612 0.000 -3.665) 4.003 21.286 ( -3.089 0.000 -3.377) 4.577 23.018 ( 0.317 0.000 4.565) 4.576 23.028 ( -0.712 0.000 4.387) 4.444 23.072 ( 1.259 0.000 0.117) 1.264 23.087 ( -0.297 0.000 -2.385) 2.404 23.114 ( 1.606 0.000 2.540) 3.005 23.141 ( 0.990 0.000 -0.338) 1.046 23.150 ( -1.868 0.000 -1.160) 2.199 23.150 ( 0.105 0.000 -0.797) 0.804 ======================= Grid point 50 (22/24) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 11.325 8.652) 14.251 0.957 ( 0.000 4.641 1.050) 4.758 1.033 ( 0.000 -2.722 8.446) 8.874 1.058 ( 0.000 -6.450 4.388) 7.801 1.112 ( 0.000 1.499 4.497) 4.740 1.201 ( 0.000 4.023 4.651) 6.149 1.202 ( 0.000 -5.787 3.995) 7.032 1.258 ( 0.000 0.218 -8.254) 8.257 1.368 ( 0.000 -2.111 5.218) 5.628 1.418 ( 0.000 -4.583 -1.242) 4.749 1.510 ( 0.000 3.341 -2.589) 4.227 1.573 ( 0.000 0.450 -2.719) 2.756 1.600 ( 0.000 7.272 -3.808) 8.209 1.634 ( 0.000 12.633 -1.334) 12.703 1.709 ( 0.000 -0.634 -3.439) 3.497 1.731 ( 0.000 3.534 -1.868) 3.997 1.765 ( 0.000 1.478 1.258) 1.941 1.773 ( 0.000 -1.617 2.195) 2.726 1.833 ( 0.000 1.005 7.559) 7.626 1.850 ( 0.000 -2.393 0.508) 2.447 1.862 ( 0.000 -0.777 7.977) 8.015 1.895 ( 0.000 -4.457 -2.798) 5.262 1.935 ( 0.000 -1.185 -0.936) 1.510 1.949 ( 0.000 -1.633 -4.498) 4.786 1.961 ( 0.000 3.328 7.133) 7.871 2.003 ( 0.000 -0.181 6.501) 6.504 2.021 ( 0.000 0.135 -2.164) 2.169 2.088 ( 0.000 -2.040 -0.973) 2.260 2.104 ( 0.000 -2.706 -1.748) 3.221 2.158 ( 0.000 -8.173 0.170) 8.175 2.187 ( 0.000 -2.332 -8.327) 8.647 2.242 ( 0.000 -6.259 -6.946) 9.350 2.439 ( 0.000 0.978 2.909) 3.069 2.448 ( 0.000 3.981 0.792) 4.059 2.471 ( 0.000 -1.563 6.042) 6.241 2.522 ( 0.000 3.176 3.553) 4.766 2.533 ( 0.000 -2.265 1.065) 2.503 2.559 ( 0.000 -0.354 4.870) 4.882 2.561 ( 0.000 1.265 -0.399) 1.327 2.578 ( 0.000 2.180 1.090) 2.438 2.613 ( 0.000 -1.102 0.043) 1.103 2.674 ( 0.000 -3.033 0.319) 3.049 2.687 ( 0.000 0.850 -7.484) 7.532 2.712 ( 0.000 -1.222 -5.304) 5.443 2.733 ( 0.000 3.403 1.229) 3.618 2.743 ( 0.000 3.626 -0.543) 3.666 2.849 ( 0.000 -7.176 1.392) 7.310 2.866 ( 0.000 -6.356 0.462) 6.373 3.027 ( 0.000 0.443 1.427) 1.494 3.059 ( 0.000 -1.729 1.710) 2.432 3.118 ( 0.000 1.389 -7.247) 7.379 3.151 ( 0.000 -1.166 -6.613) 6.715 3.301 ( 0.000 5.961 1.623) 6.178 3.326 ( 0.000 4.869 -0.171) 4.872 3.385 ( 0.000 -0.471 1.954) 2.010 3.400 ( 0.000 1.154 3.202) 3.404 3.434 ( 0.000 0.373 -2.625) 2.651 3.464 ( 0.000 0.729 -2.046) 2.173 3.481 ( 0.000 -2.191 -1.665) 2.752 3.488 ( 0.000 -1.336 -2.275) 2.638 3.615 ( 0.000 1.808 2.165) 2.821 3.636 ( 0.000 3.787 -0.090) 3.788 3.670 ( 0.000 -1.396 0.235) 1.415 3.677 ( 0.000 1.563 -1.178) 1.957 3.713 ( 0.000 0.823 0.692) 1.076 3.761 ( 0.000 -1.236 2.159) 2.488 3.762 ( 0.000 -1.645 -3.122) 3.529 3.808 ( 0.000 -3.070 -2.165) 3.757 3.903 ( 0.000 0.487 3.241) 3.278 3.930 ( 0.000 -1.519 3.878) 4.165 3.976 ( 0.000 1.235 -2.648) 2.922 4.005 ( 0.000 -1.109 -2.154) 2.423 4.434 ( 0.000 1.911 1.906) 2.699 4.469 ( 0.000 -0.950 4.944) 5.035 4.508 ( 0.000 4.190 -4.224) 5.950 4.584 ( 0.000 -1.991 -5.308) 5.669 4.701 ( 0.000 3.652 6.623) 7.563 4.800 ( 0.000 -4.618 6.195) 7.726 4.802 ( 0.000 2.416 -3.965) 4.643 4.859 ( 0.000 -2.360 -0.840) 2.505 4.939 ( 0.000 2.592 5.124) 5.742 4.991 ( 0.000 -1.952 4.732) 5.119 5.072 ( 0.000 1.439 -8.207) 8.333 5.106 ( 0.000 -1.463 -6.949) 7.101 5.216 ( 0.000 1.703 9.067) 9.225 5.253 ( 0.000 -1.457 8.308) 8.434 5.377 ( 0.000 1.729 14.871) 14.972 5.378 ( 0.000 0.622 -8.004) 8.029 5.396 ( 0.000 -0.862 -6.943) 6.996 5.416 ( 0.000 -1.441 16.181) 16.245 5.647 ( 0.000 3.049 -13.087) 13.438 5.670 ( 0.000 1.085 9.521) 9.582 5.700 ( 0.000 -1.413 8.851) 8.963 5.710 ( 0.000 -2.192 -14.087) 14.257 5.854 ( 0.000 0.442 -9.545) 9.555 5.872 ( 0.000 -1.055 -8.915) 8.977 6.548 ( 0.000 0.578 2.273) 2.345 6.557 ( 0.000 -0.182 2.692) 2.699 6.584 ( 0.000 0.748 -1.437) 1.620 6.597 ( 0.000 -0.332 -1.709) 1.741 6.612 ( 0.000 3.555 1.357) 3.806 6.657 ( 0.000 4.982 -3.341) 5.998 6.692 ( 0.000 -3.056 3.007) 4.287 6.759 ( 0.000 -3.470 -3.851) 5.183 6.934 ( 0.000 0.537 -0.122) 0.550 6.946 ( 0.000 0.494 -1.528) 1.606 6.952 ( 0.000 -0.896 -0.490) 1.021 6.959 ( 0.000 -0.528 -1.349) 1.448 7.092 ( 0.000 -0.078 2.834) 2.835 7.117 ( 0.000 -2.042 0.607) 2.130 7.120 ( 0.000 -0.682 0.432) 0.807 7.147 ( 0.000 -3.248 -1.616) 3.628 7.282 ( 0.000 2.570 1.292) 2.877 7.294 ( 0.000 2.007 0.533) 2.076 7.308 ( 0.000 0.766 -1.099) 1.339 7.312 ( 0.000 0.682 -0.489) 0.839 7.483 ( 0.000 0.970 4.818) 4.915 7.522 ( 0.000 -2.111 6.681) 7.007 7.587 ( 0.000 3.279 -6.202) 7.016 7.666 ( 0.000 -3.221 -8.334) 8.935 7.670 ( 0.000 0.507 9.416) 9.430 7.687 ( 0.000 -0.865 9.456) 9.496 7.835 ( 0.000 0.535 -7.863) 7.882 7.853 ( 0.000 -0.987 -7.950) 8.011 8.143 ( 0.000 0.409 0.716) 0.825 8.151 ( 0.000 -0.291 1.415) 1.445 8.155 ( 0.000 1.196 -0.565) 1.322 8.176 ( 0.000 -0.580 -1.095) 1.239 8.278 ( 0.000 -0.144 0.747) 0.761 8.283 ( 0.000 -0.511 0.544) 0.746 8.296 ( 0.000 0.162 -1.323) 1.333 8.302 ( 0.000 -0.262 -1.400) 1.424 8.928 ( 0.000 0.860 2.341) 2.494 8.949 ( 0.000 -0.931 2.104) 2.300 8.989 ( 0.000 0.120 -3.909) 3.911 9.000 ( 0.000 -0.723 -3.117) 3.199 9.282 ( 0.000 4.161 3.552) 5.470 9.340 ( 0.000 3.220 -2.457) 4.050 9.376 ( 0.000 -4.003 2.723) 4.841 9.401 ( 0.000 -1.881 0.176) 1.889 9.515 ( 0.000 3.376 0.870) 3.486 9.546 ( 0.000 1.060 -2.317) 2.548 9.580 ( 0.000 -1.719 0.752) 1.876 9.587 ( 0.000 -2.842 0.041) 2.842 10.947 ( 0.000 0.684 16.409) 16.423 10.962 ( 0.000 -0.528 18.249) 18.257 11.167 ( 0.000 0.493 16.289) 16.296 11.179 ( 0.000 -0.518 15.273) 15.282 11.260 ( 0.000 1.826 -15.802) 15.907 11.309 ( 0.000 -2.335 -17.328) 17.485 11.454 ( 0.000 0.704 -14.009) 14.026 11.467 ( 0.000 -0.370 -15.471) 15.475 14.096 ( 0.000 0.649 2.698) 2.775 14.111 ( 0.000 -0.662 2.553) 2.637 14.142 ( 0.000 0.392 -2.626) 2.655 14.151 ( 0.000 -0.356 -2.124) 2.153 14.557 ( 0.000 0.733 0.546) 0.913 14.560 ( 0.000 0.112 0.395) 0.411 14.562 ( 0.000 -0.086 1.022) 1.026 14.575 ( 0.000 -0.781 -0.532) 0.946 15.246 ( 0.000 0.084 0.958) 0.962 15.249 ( 0.000 -0.127 0.734) 0.745 15.288 ( 0.000 0.113 -3.476) 3.477 15.290 ( 0.000 -0.117 -3.764) 3.766 15.774 ( 0.000 2.377 2.790) 3.665 15.815 ( 0.000 0.423 -1.667) 1.720 15.828 ( 0.000 -0.633 0.792) 1.014 15.839 ( 0.000 -3.119 -0.279) 3.132 18.690 ( 0.000 2.761 5.826) 6.447 18.749 ( 0.000 -2.117 5.638) 6.022 18.798 ( 0.000 2.452 -5.168) 5.720 18.828 ( 0.000 0.109 -1.931) 1.934 19.186 ( 0.000 -0.322 -2.062) 2.087 19.203 ( 0.000 -1.613 4.657) 4.928 19.243 ( 0.000 5.210 -7.892) 9.456 19.357 ( 0.000 -4.348 -11.696) 12.478 20.940 ( 0.000 2.543 11.167) 11.453 21.009 ( 0.000 -3.340 10.637) 11.149 21.120 ( 0.000 1.712 -8.050) 8.230 21.170 ( 0.000 -2.715 -6.345) 6.902 21.216 ( 0.000 3.924 4.307) 5.827 21.297 ( 0.000 2.742 -4.601) 5.356 21.311 ( 0.000 -4.265 2.255) 4.824 21.352 ( 0.000 -2.106 -2.155) 3.013 23.019 ( 0.000 0.307 4.949) 4.958 23.025 ( 0.000 -0.167 4.205) 4.208 23.069 ( 0.000 -0.116 5.184) 5.185 23.071 ( 0.000 -0.221 5.489) 5.493 23.085 ( 0.000 0.289 -2.236) 2.254 23.093 ( 0.000 -0.351 -2.690) 2.712 23.144 ( 0.000 1.068 -3.057) 3.238 23.174 ( 0.000 -1.457 -4.733) 4.952 ======================= Grid point 51 (23/24) ======================= q-point: ( 0.20 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -0.678 8.980 8.828) 12.610 0.975 ( -4.090 -3.277 4.056) 6.626 0.987 ( -0.907 4.273 1.165) 4.521 1.009 ( -3.430 -0.662 1.839) 3.948 1.087 ( 1.700 -0.048 0.816) 1.886 1.128 ( -4.110 -5.998 0.849) 7.320 1.307 ( 6.745 1.769 4.830) 8.482 1.348 ( 3.592 1.489 -1.429) 4.142 1.400 ( -1.983 2.532 0.664) 3.284 1.409 ( 2.111 0.722 6.074) 6.471 1.466 ( -3.824 3.384 2.938) 5.892 1.540 ( 1.748 -3.702 -1.290) 4.292 1.582 ( -1.113 1.020 -6.936) 7.099 1.654 ( -3.125 -1.911 -6.286) 7.275 1.703 ( 3.616 9.979 1.829) 10.771 1.759 ( -0.099 0.505 1.477) 1.565 1.774 ( 0.534 -1.035 3.418) 3.611 1.795 ( 4.176 2.706 -2.666) 5.645 1.845 ( 2.040 1.900 4.741) 5.500 1.872 ( 0.049 -2.545 1.657) 3.037 1.890 ( 0.444 -1.262 0.747) 1.532 1.928 ( 5.264 -2.203 0.110) 5.708 1.937 ( 1.325 0.411 -1.852) 2.314 1.956 ( 2.448 -1.199 -3.852) 4.719 2.044 ( 6.275 1.150 8.629) 10.732 2.060 ( 7.296 -0.363 3.506) 8.103 2.084 ( 5.449 -1.357 1.951) 5.945 2.138 ( 3.948 -1.071 -0.107) 4.092 2.157 ( 5.040 -1.544 -0.479) 5.293 2.199 ( 4.058 -4.664 0.131) 6.184 2.241 ( 4.368 -2.271 -5.796) 7.605 2.286 ( 3.747 -6.612 -4.659) 8.914 2.386 ( -3.587 1.678 0.661) 4.015 2.426 ( -2.517 1.870 1.054) 3.308 2.453 ( -1.608 -0.977 3.695) 4.147 2.474 ( -3.001 0.686 5.167) 6.014 2.514 ( -4.229 1.672 1.459) 4.776 2.532 ( -1.412 -0.536 1.615) 2.211 2.570 ( 0.481 -0.130 -0.939) 1.063 2.574 ( 0.384 -0.515 -0.381) 0.747 2.615 ( 0.131 0.032 -1.145) 1.152 2.652 ( -2.093 0.593 -4.690) 5.170 2.661 ( -2.188 -0.872 0.075) 2.357 2.690 ( -1.828 -1.715 -2.855) 3.799 2.722 ( -0.872 2.853 0.312) 2.999 2.747 ( -1.175 2.026 -1.380) 2.719 2.827 ( -2.694 -5.770 0.234) 6.373 2.841 ( -1.986 -6.367 0.418) 6.682 2.974 ( -4.808 2.026 1.360) 5.392 3.021 ( -4.338 -1.794 1.361) 4.888 3.052 ( -8.397 3.338 -3.816) 9.809 3.105 ( -5.995 -1.712 -5.715) 8.458 3.183 ( -1.729 1.921 -2.952) 3.924 3.260 ( -4.954 -3.321 0.985) 6.045 3.388 ( -0.686 3.867 -1.077) 4.072 3.408 ( -1.055 4.426 0.469) 4.574 3.471 ( 3.121 2.879 -1.041) 4.372 3.497 ( 4.058 0.476 1.640) 4.403 3.546 ( 2.380 -1.852 -0.667) 3.088 3.587 ( 4.246 0.741 -1.133) 4.456 3.604 ( 0.573 3.573 0.406) 3.641 3.639 ( 1.663 1.959 -0.337) 2.592 3.671 ( -0.077 0.993 0.168) 1.010 3.680 ( 0.288 1.848 0.291) 1.892 3.715 ( 1.883 -3.059 -0.706) 3.661 3.736 ( -2.179 -2.641 1.599) 3.779 3.763 ( 0.704 -1.100 -0.930) 1.603 3.791 ( -1.140 -2.126 -2.065) 3.176 3.908 ( -0.467 -0.675 1.384) 1.610 3.919 ( -0.555 -0.986 1.170) 1.628 3.966 ( -1.492 0.884 -1.227) 2.125 3.982 ( -2.713 -0.528 -1.206) 3.016 4.410 ( -1.986 2.747 1.238) 3.608 4.474 ( 0.700 -1.033 3.676) 3.882 4.522 ( 1.731 2.658 -1.115) 3.363 4.585 ( 1.449 -1.667 -2.210) 3.125 4.667 ( -3.717 3.000 6.256) 7.871 4.751 ( -4.334 -3.884 4.135) 7.139 4.772 ( -3.365 2.449 -2.292) 4.751 4.840 ( -2.121 -2.608 0.722) 3.438 4.947 ( 0.796 2.087 3.736) 4.353 4.994 ( 0.090 -1.823 3.577) 4.016 5.071 ( -0.288 1.609 -4.787) 5.058 5.099 ( -0.385 -0.773 -3.720) 3.819 5.298 ( 6.139 0.254 4.489) 7.609 5.306 ( 4.963 -0.380 3.984) 6.376 5.343 ( 1.020 1.248 7.564) 7.733 5.369 ( 0.042 -0.842 4.789) 4.862 5.443 ( 2.422 0.116 2.301) 3.343 5.452 ( 2.188 -0.379 4.022) 4.594 5.591 ( -4.136 1.849 -4.440) 6.343 5.610 ( -4.252 -0.007 1.895) 4.656 5.734 ( 1.986 -0.002 -1.349) 2.401 5.749 ( 2.174 -0.990 -7.121) 7.511 5.837 ( -1.761 0.291 -9.144) 9.316 5.851 ( -2.090 -0.899 -8.656) 8.950 6.546 ( -0.138 0.838 1.851) 2.037 6.560 ( 0.350 0.154 2.190) 2.223 6.585 ( -0.007 0.727 -0.189) 0.751 6.591 ( -0.640 1.950 -0.274) 2.070 6.611 ( -0.060 0.858 -1.248) 1.516 6.651 ( -0.681 2.664 -1.141) 2.977 6.675 ( -1.413 -2.124 1.465) 2.942 6.740 ( -1.935 -3.020 -3.247) 4.838 6.906 ( -2.324 0.392 -0.381) 2.387 6.908 ( -1.946 0.335 -0.132) 1.979 6.930 ( -2.190 -0.520 -1.478) 2.692 6.937 ( -1.810 -0.977 -1.861) 2.773 7.087 ( -0.998 -0.644 0.812) 1.439 7.092 ( -0.411 -0.933 3.337) 3.489 7.167 ( 1.986 0.775 -0.035) 2.132 7.190 ( 2.759 -2.008 -0.577) 3.461 7.248 ( -1.602 2.051 1.208) 2.870 7.285 ( 0.762 -1.207 -0.138) 1.434 7.340 ( 2.935 1.881 -0.379) 3.507 7.362 ( 3.108 0.258 0.274) 3.131 7.478 ( -0.853 0.672 3.034) 3.223 7.495 ( -2.654 0.544 3.760) 4.634 7.538 ( -2.377 0.573 0.089) 2.447 7.592 ( -3.241 -2.612 -1.342) 4.373 7.781 ( 6.555 0.067 2.110) 6.887 7.787 ( 7.207 -0.343 4.012) 8.256 7.880 ( 4.212 0.550 -6.290) 7.590 7.900 ( 4.321 -1.019 -6.396) 7.786 8.110 ( -3.423 1.021 0.690) 3.638 8.120 ( -2.368 0.446 0.256) 2.423 8.140 ( -2.506 -0.547 -0.780) 2.681 8.142 ( -2.805 -0.555 -0.418) 2.889 8.293 ( 1.374 0.031 0.213) 1.391 8.298 ( 1.572 -0.204 0.466) 1.653 8.314 ( 1.343 0.070 -1.132) 1.757 8.318 ( 1.441 -0.184 -0.831) 1.673 8.925 ( -0.187 0.369 0.884) 0.976 8.944 ( -0.517 -1.221 0.631) 1.469 8.992 ( 0.311 0.500 -2.819) 2.880 9.002 ( 0.139 -0.221 -2.042) 2.059 9.285 ( 0.503 3.131 2.700) 4.165 9.351 ( -1.187 -2.153 1.653) 2.962 9.364 ( 1.894 3.356 -1.413) 4.105 9.436 ( 2.259 -2.209 1.306) 3.419 9.495 ( -1.531 2.830 0.114) 3.220 9.553 ( 0.075 -0.044 -0.715) 0.720 9.563 ( -0.994 -1.756 0.165) 2.024 9.587 ( -0.276 -2.012 -0.130) 2.035 10.973 ( 2.491 0.251 15.908) 16.104 10.977 ( 1.547 -0.095 17.769) 17.837 11.139 ( -2.501 0.864 15.105) 15.335 11.159 ( -2.005 -0.785 14.669) 14.826 11.284 ( 2.147 1.168 -14.096) 14.306 11.316 ( 0.847 -1.606 -16.154) 16.255 11.436 ( -1.827 0.497 -13.870) 13.998 11.445 ( -2.128 -0.268 -15.097) 15.249 14.100 ( 0.478 0.448 2.312) 2.403 14.110 ( 0.014 -0.380 2.318) 2.349 14.139 ( -0.313 0.278 -2.093) 2.134 14.146 ( -0.508 -0.264 -1.763) 1.854 14.549 ( -0.276 0.119 0.637) 0.704 14.556 ( -0.413 -0.454 0.686) 0.920 14.574 ( 0.811 0.528 -0.128) 0.976 14.583 ( 0.526 -0.226 -0.420) 0.710 15.273 ( 2.439 0.147 0.606) 2.517 15.277 ( 2.581 -0.257 0.122) 2.596 15.309 ( 1.969 0.151 -3.005) 3.596 15.312 ( 1.994 -0.089 -3.356) 3.905 15.762 ( -1.111 1.718 2.093) 2.926 15.801 ( -2.009 -1.186 0.406) 2.368 15.810 ( -0.678 0.428 -1.183) 1.429 15.835 ( -0.738 -1.835 -0.729) 2.108 18.713 ( 2.288 2.721 5.587) 6.622 18.769 ( 1.942 -1.830 5.040) 5.703 18.813 ( 1.327 1.986 -4.299) 4.918 18.830 ( -0.011 0.680 -0.690) 0.968 19.187 ( -0.049 -0.238 -3.322) 3.331 19.196 ( -0.420 -1.248 2.677) 2.983 19.245 ( 0.316 3.863 -6.688) 7.730 19.344 ( -1.398 -4.007 -11.123) 11.906 20.946 ( 0.654 2.262 11.349) 11.591 21.004 ( -0.471 -2.584 10.990) 11.299 21.129 ( 0.893 1.590 -7.657) 7.871 21.170 ( -0.223 -1.481 -3.966) 4.239 21.193 ( -1.593 1.911 1.810) 3.077 21.264 ( -4.240 -3.330 3.138) 6.238 21.279 ( -1.735 2.120 -4.676) 5.419 21.325 ( -2.510 -1.814 -2.943) 4.272 23.018 ( -0.067 0.328 4.450) 4.463 23.029 ( -0.017 -0.647 3.668) 3.725 23.061 ( 0.374 0.771 3.252) 3.363 23.076 ( 0.824 -0.511 3.354) 3.492 23.102 ( 0.584 0.414 -1.788) 1.926 23.111 ( 1.546 -0.299 -0.293) 1.602 23.145 ( 0.153 0.524 -2.025) 2.097 23.165 ( -0.851 -1.148 -3.568) 3.843 ======================= Grid point 52 (24/24) ======================= q-point: ( 0.40 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.083 3.698 6.697) 7.651 0.867 ( -4.343 -0.240 4.284) 6.105 0.952 ( 0.399 -2.095 2.984) 3.668 0.998 ( -2.682 -2.521 5.109) 6.297 1.099 ( 2.866 3.108 -5.887) 7.248 1.146 ( 2.890 1.105 -1.891) 3.626 1.246 ( -5.283 8.246 -1.456) 9.901 1.304 ( -6.895 3.210 -0.047) 7.606 1.443 ( 4.953 -0.360 5.127) 7.138 1.464 ( 3.835 -1.777 4.844) 6.429 1.515 ( 1.798 0.188 2.563) 3.136 1.525 ( -3.133 -0.379 1.221) 3.384 1.598 ( 2.056 -0.944 -4.934) 5.428 1.643 ( 2.696 -4.529 -0.400) 5.286 1.719 ( -1.692 0.385 3.447) 3.859 1.746 ( -2.372 -2.398 1.351) 3.633 1.766 ( -0.160 1.236 -0.023) 1.246 1.797 ( -3.132 -1.240 -2.702) 4.318 1.868 ( 2.503 3.634 0.143) 4.414 1.902 ( -0.212 2.146 0.274) 2.174 1.969 ( 8.585 3.599 1.744) 9.471 2.023 ( 7.122 1.709 -3.340) 8.050 2.060 ( 7.248 -0.134 0.532) 7.269 2.074 ( 7.191 -3.018 -0.711) 7.831 2.112 ( -4.050 2.163 2.990) 5.479 2.144 ( -0.679 0.584 1.765) 1.979 2.171 ( 0.990 1.253 1.905) 2.486 2.190 ( -0.705 -3.045 0.705) 3.204 2.259 ( 3.873 -1.941 5.196) 6.765 2.276 ( 4.371 -2.040 2.011) 5.226 2.334 ( 3.377 -1.469 1.618) 4.022 2.348 ( 3.425 -3.455 0.081) 4.866 2.356 ( 1.976 -2.016 0.653) 2.898 2.402 ( 2.270 -3.051 3.554) 5.205 2.426 ( -0.421 1.553 2.385) 2.877 2.446 ( 0.694 0.033 -0.849) 1.097 2.456 ( -2.373 -0.145 2.068) 3.151 2.500 ( -2.718 -2.793 -1.794) 4.291 2.560 ( -1.387 0.674 -1.206) 1.958 2.574 ( 0.010 -0.772 -1.275) 1.491 2.605 ( -1.387 2.038 -4.374) 5.021 2.618 ( -0.446 -0.299 -1.811) 1.889 2.640 ( -0.742 -1.786 -0.650) 2.040 2.653 ( 0.184 0.706 -2.267) 2.382 2.682 ( -3.068 1.686 0.153) 3.504 2.719 ( 0.008 -0.670 -1.610) 1.743 2.733 ( -7.471 -1.607 1.279) 7.748 2.776 ( -4.271 -3.366 -2.206) 5.868 2.880 ( -3.008 1.544 0.282) 3.393 2.912 ( -4.248 -0.673 -0.139) 4.303 2.928 ( -3.380 0.118 -2.250) 4.063 2.965 ( -5.928 -2.002 -2.949) 6.917 3.182 ( 0.743 -0.239 -3.694) 3.776 3.206 ( -1.743 -2.043 -2.879) 3.937 3.380 ( -0.223 4.690 0.275) 4.703 3.385 ( -0.894 5.303 0.407) 5.393 3.518 ( 2.069 2.347 0.680) 3.202 3.548 ( 0.288 2.425 1.642) 2.942 3.563 ( 0.787 1.952 1.056) 2.355 3.581 ( -0.411 1.856 0.611) 1.997 3.630 ( 0.193 0.647 -2.744) 2.826 3.670 ( 1.798 -2.058 -0.820) 2.853 3.671 ( -1.978 -3.725 -1.538) 4.490 3.712 ( -0.367 -2.344 1.015) 2.581 3.744 ( 4.757 1.480 1.041) 5.089 3.772 ( 2.187 0.115 -1.021) 2.417 3.779 ( 1.706 0.047 -0.298) 1.733 3.797 ( 0.919 -1.025 0.117) 1.382 3.883 ( -1.582 0.441 0.290) 1.668 3.892 ( -1.580 -0.329 -1.364) 2.113 3.915 ( -3.082 0.289 -1.808) 3.584 3.922 ( -2.797 -0.112 -1.450) 3.153 4.413 ( 3.086 1.451 2.680) 4.338 4.489 ( -0.923 -4.069 3.206) 5.262 4.552 ( -0.463 2.956 4.571) 5.463 4.586 ( 0.181 1.033 3.552) 3.704 4.631 ( -1.118 -0.803 1.511) 2.044 4.666 ( -2.836 -2.661 0.514) 3.923 4.715 ( 0.234 4.043 1.925) 4.484 4.781 ( -3.932 -0.763 2.715) 4.838 4.971 ( 1.544 -0.430 -0.461) 1.668 4.991 ( -0.414 -1.599 0.432) 1.707 5.063 ( -0.014 1.599 -1.518) 2.205 5.081 ( -1.464 0.003 -2.263) 2.696 5.375 ( 3.853 0.046 7.237) 8.199 5.378 ( 3.274 -0.208 8.122) 8.760 5.433 ( 3.585 0.164 -2.102) 4.159 5.434 ( 2.727 0.190 -1.179) 2.978 5.446 ( -0.692 0.185 7.490) 7.524 5.461 ( -2.299 -1.076 4.796) 5.426 5.534 ( -0.671 1.905 1.839) 2.731 5.551 ( -1.160 0.420 -0.274) 1.264 5.759 ( 0.837 0.268 -6.690) 6.748 5.776 ( 0.362 -0.940 -8.061) 8.123 5.795 ( -1.918 0.199 -8.897) 9.103 5.804 ( -2.058 -0.576 -8.973) 9.224 6.548 ( 0.462 1.516 1.346) 2.079 6.562 ( -0.722 2.181 1.313) 2.646 6.577 ( 0.537 1.482 0.505) 1.655 6.595 ( -0.137 0.826 -0.612) 1.037 6.606 ( 0.106 0.211 -0.326) 0.402 6.629 ( -1.500 -2.710 1.938) 3.654 6.661 ( 0.459 -0.485 -1.790) 1.910 6.693 ( -2.526 -2.076 -2.074) 3.872 6.880 ( -0.330 0.030 -0.660) 0.738 6.886 ( -0.302 -0.249 -0.539) 0.666 6.894 ( -1.220 0.016 -1.405) 1.861 6.902 ( -1.437 -0.436 -1.567) 2.170 7.076 ( 0.096 -0.510 0.149) 0.540 7.083 ( -0.444 -1.017 1.026) 1.512 7.166 ( -0.862 1.903 1.500) 2.572 7.176 ( -2.011 1.126 2.158) 3.157 7.298 ( 5.055 1.395 3.110) 6.097 7.354 ( 4.947 -3.114 1.185) 5.965 7.385 ( -1.148 1.003 2.520) 2.945 7.420 ( 2.583 -0.137 -2.753) 3.777 7.434 ( -1.317 0.009 0.081) 1.320 7.465 ( -0.171 -0.401 1.325) 1.395 7.488 ( -2.960 0.670 -0.783) 3.134 7.527 ( -3.700 -1.732 -0.749) 4.153 7.906 ( 6.327 0.831 1.880) 6.652 7.926 ( 6.864 -0.778 2.438) 7.326 7.972 ( 4.758 0.735 -3.987) 6.251 7.991 ( 3.812 -0.688 -3.598) 5.287 8.029 ( -3.920 0.800 1.069) 4.141 8.052 ( -5.184 -0.990 1.349) 5.447 8.062 ( -4.084 0.924 -1.979) 4.632 8.085 ( -3.796 -0.987 -2.010) 4.407 8.320 ( 1.076 -0.052 -0.317) 1.123 8.324 ( 0.739 -0.374 -0.249) 0.865 8.338 ( 0.991 0.380 -0.458) 1.156 8.342 ( 0.689 0.082 -0.394) 0.798 8.925 ( 0.229 -0.621 -1.294) 1.453 8.933 ( -0.553 -1.304 -1.408) 1.997 8.998 ( 0.302 0.894 -1.128) 1.471 9.002 ( -0.087 0.570 -0.779) 0.970 9.303 ( 1.246 1.379 2.001) 2.732 9.328 ( -1.259 -0.666 1.668) 2.193 9.407 ( 2.266 3.946 -0.587) 4.589 9.447 ( -1.666 3.319 0.118) 3.716 9.492 ( 1.706 -2.480 1.374) 3.309 9.528 ( -1.794 -2.726 1.560) 3.617 9.566 ( 0.514 -0.522 -1.214) 1.418 9.578 ( -0.630 -1.440 -0.741) 1.738 11.018 ( 2.623 0.538 16.932) 17.142 11.031 ( 3.068 -0.612 15.508) 15.820 11.085 ( -2.677 1.150 15.011) 15.291 11.107 ( -3.184 -0.792 14.136) 14.512 11.333 ( 2.842 0.337 -13.334) 13.638 11.343 ( 1.991 -0.571 -14.541) 14.687 11.391 ( -2.705 0.212 -13.832) 14.096 11.395 ( -2.848 -0.134 -14.691) 14.965 14.114 ( 0.892 0.129 1.018) 1.360 14.116 ( 0.584 -0.046 1.130) 1.273 14.129 ( -0.642 0.142 -0.616) 0.901 14.132 ( -0.849 -0.075 -0.555) 1.017 14.547 ( 0.008 -0.241 0.565) 0.614 14.549 ( -0.262 -0.475 0.540) 0.765 14.586 ( 0.391 0.465 -0.462) 0.764 14.589 ( 0.067 0.211 -0.506) 0.552 15.319 ( 1.761 -0.018 -0.506) 1.833 15.323 ( 1.462 -0.391 -1.021) 1.825 15.346 ( 1.390 0.361 -1.870) 2.358 15.348 ( 1.227 0.122 -2.127) 2.458 15.744 ( -0.320 0.361 1.004) 1.114 15.759 ( -1.830 -0.894 0.524) 2.103 15.803 ( 0.045 0.379 -1.389) 1.441 15.815 ( -1.098 -0.679 -1.382) 1.891 18.767 ( 3.024 2.493 4.557) 6.010 18.810 ( 1.462 -0.575 2.755) 3.172 18.816 ( -1.169 1.462 2.298) 2.965 18.831 ( 0.096 0.624 -1.176) 1.335 19.183 ( 0.027 0.427 -1.848) 1.897 19.190 ( -0.475 0.017 -3.414) 3.447 19.264 ( 1.786 -0.003 -6.815) 7.045 19.307 ( -2.318 -2.820 -9.385) 10.070 20.965 ( 1.325 1.428 11.662) 11.824 20.990 ( -1.043 -0.461 11.631) 11.687 21.141 ( 0.230 0.805 2.818) 2.940 21.162 ( 0.366 -0.165 -1.150) 1.219 21.182 ( -2.485 -0.884 -1.817) 3.203 21.188 ( -0.556 -1.446 -5.632) 5.841 21.248 ( -0.708 0.776 -4.439) 4.562 21.271 ( -2.624 -1.160 -4.048) 4.961 23.018 ( 0.110 0.090 4.250) 4.252 23.023 ( -0.364 -0.306 4.110) 4.137 23.082 ( 1.273 0.814 0.493) 1.590 23.096 ( 0.463 0.269 -1.913) 1.986 23.107 ( 0.561 -0.065 2.155) 2.228 23.128 ( -0.356 -1.107 -0.549) 1.286 23.148 ( -0.135 -0.056 -0.512) 0.532 23.149 ( -0.071 -0.076 -0.975) 0.981 =================== 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 3/20160 10.0 7.362 7.118 17.559 0.000 0.000 0.000 3/20160 20.0 2.885 2.718 6.421 0.000 0.000 0.000 3/20160 30.0 1.776 1.600 3.686 0.000 0.000 0.000 3/20160 40.0 1.334 1.144 2.592 0.000 0.000 0.000 3/20160 50.0 1.090 0.896 2.020 0.000 0.000 0.000 3/20160 60.0 0.930 0.739 1.669 0.000 0.000 0.000 3/20160 70.0 0.814 0.630 1.431 0.000 0.000 0.000 3/20160 80.0 0.725 0.549 1.256 0.000 0.000 0.000 3/20160 90.0 0.653 0.488 1.123 0.000 0.000 0.000 3/20160 100.0 0.595 0.439 1.017 0.000 0.000 0.000 3/20160 110.0 0.546 0.399 0.932 0.000 0.000 0.000 3/20160 120.0 0.505 0.366 0.861 0.000 0.000 0.000 3/20160 130.0 0.469 0.338 0.801 0.000 0.000 0.000 3/20160 140.0 0.439 0.314 0.750 0.000 0.000 0.000 3/20160 150.0 0.412 0.294 0.707 0.000 0.000 0.000 3/20160 160.0 0.388 0.276 0.669 0.000 0.000 0.000 3/20160 170.0 0.367 0.260 0.635 0.000 0.000 0.000 3/20160 180.0 0.348 0.246 0.605 0.000 0.000 0.000 3/20160 190.0 0.331 0.234 0.579 0.000 0.000 0.000 3/20160 200.0 0.316 0.223 0.555 0.000 0.000 0.000 3/20160 210.0 0.302 0.213 0.533 0.000 0.000 0.000 3/20160 220.0 0.289 0.203 0.514 0.000 0.000 0.000 3/20160 230.0 0.278 0.195 0.495 0.000 0.000 0.000 3/20160 240.0 0.267 0.187 0.479 0.000 0.000 0.000 3/20160 250.0 0.257 0.180 0.463 0.000 0.000 0.000 3/20160 260.0 0.248 0.174 0.449 0.000 0.000 0.000 3/20160 270.0 0.239 0.168 0.435 0.000 0.000 0.000 3/20160 280.0 0.232 0.162 0.423 0.000 0.000 0.000 3/20160 290.0 0.224 0.157 0.411 0.000 0.000 0.000 3/20160 300.0 0.217 0.152 0.400 0.000 0.000 0.000 3/20160 310.0 0.211 0.147 0.389 0.000 0.000 0.000 3/20160 320.0 0.204 0.143 0.379 0.000 0.000 0.000 3/20160 330.0 0.199 0.139 0.370 0.000 0.000 0.000 3/20160 340.0 0.193 0.135 0.361 0.000 0.000 0.000 3/20160 350.0 0.188 0.131 0.352 0.000 0.000 0.000 3/20160 360.0 0.183 0.128 0.344 0.000 0.000 0.000 3/20160 370.0 0.178 0.124 0.336 0.000 0.000 0.000 3/20160 380.0 0.174 0.121 0.329 0.000 0.000 0.000 3/20160 390.0 0.170 0.118 0.321 0.000 0.000 0.000 3/20160 400.0 0.166 0.116 0.315 0.000 0.000 0.000 3/20160 410.0 0.162 0.113 0.308 0.000 0.000 0.000 3/20160 420.0 0.158 0.110 0.302 0.000 0.000 0.000 3/20160 430.0 0.155 0.108 0.296 0.000 0.000 0.000 3/20160 440.0 0.151 0.105 0.290 0.000 0.000 0.000 3/20160 450.0 0.148 0.103 0.284 0.000 0.000 0.000 3/20160 460.0 0.145 0.101 0.279 0.000 0.000 0.000 3/20160 470.0 0.142 0.099 0.274 0.000 0.000 0.000 3/20160 480.0 0.139 0.097 0.269 0.000 0.000 0.000 3/20160 490.0 0.137 0.095 0.264 0.000 0.000 0.000 3/20160 500.0 0.134 0.093 0.259 0.000 0.000 0.000 3/20160 510.0 0.132 0.092 0.255 0.000 0.000 0.000 3/20160 520.0 0.129 0.090 0.250 0.000 0.000 0.000 3/20160 530.0 0.127 0.088 0.246 0.000 0.000 0.000 3/20160 540.0 0.124 0.087 0.242 0.000 0.000 0.000 3/20160 550.0 0.122 0.085 0.238 0.000 0.000 0.000 3/20160 560.0 0.120 0.084 0.234 0.000 0.000 0.000 3/20160 570.0 0.118 0.082 0.230 0.000 0.000 0.000 3/20160 580.0 0.116 0.081 0.227 0.000 0.000 0.000 3/20160 590.0 0.114 0.079 0.223 0.000 0.000 0.000 3/20160 600.0 0.112 0.078 0.220 0.000 0.000 0.000 3/20160 610.0 0.111 0.077 0.216 0.000 0.000 0.000 3/20160 620.0 0.109 0.076 0.213 0.000 0.000 0.000 3/20160 630.0 0.107 0.075 0.210 0.000 0.000 0.000 3/20160 640.0 0.106 0.073 0.207 0.000 0.000 0.000 3/20160 650.0 0.104 0.072 0.204 0.000 0.000 0.000 3/20160 660.0 0.103 0.071 0.201 0.000 0.000 0.000 3/20160 670.0 0.101 0.070 0.199 0.000 0.000 0.000 3/20160 680.0 0.100 0.069 0.196 0.000 0.000 0.000 3/20160 690.0 0.098 0.068 0.193 0.000 0.000 0.000 3/20160 700.0 0.097 0.067 0.191 0.000 0.000 0.000 3/20160 710.0 0.096 0.066 0.188 0.000 0.000 0.000 3/20160 720.0 0.094 0.065 0.186 0.000 0.000 0.000 3/20160 730.0 0.093 0.065 0.183 0.000 0.000 0.000 3/20160 740.0 0.092 0.064 0.181 0.000 0.000 0.000 3/20160 750.0 0.091 0.063 0.179 0.000 0.000 0.000 3/20160 760.0 0.089 0.062 0.176 0.000 0.000 0.000 3/20160 770.0 0.088 0.061 0.174 0.000 0.000 0.000 3/20160 780.0 0.087 0.061 0.172 0.000 0.000 0.000 3/20160 790.0 0.086 0.060 0.170 0.000 0.000 0.000 3/20160 800.0 0.085 0.059 0.168 0.000 0.000 0.000 3/20160 810.0 0.084 0.058 0.166 0.000 0.000 0.000 3/20160 820.0 0.083 0.058 0.164 0.000 0.000 0.000 3/20160 830.0 0.082 0.057 0.162 0.000 0.000 0.000 3/20160 840.0 0.081 0.056 0.160 0.000 0.000 0.000 3/20160 850.0 0.080 0.056 0.159 0.000 0.000 0.000 3/20160 860.0 0.079 0.055 0.157 0.000 0.000 0.000 3/20160 870.0 0.078 0.054 0.155 0.000 0.000 0.000 3/20160 880.0 0.077 0.054 0.154 0.000 0.000 0.000 3/20160 890.0 0.077 0.053 0.152 0.000 0.000 0.000 3/20160 900.0 0.076 0.053 0.150 0.000 0.000 0.000 3/20160 910.0 0.075 0.052 0.149 0.000 0.000 0.000 3/20160 920.0 0.074 0.051 0.147 0.000 0.000 0.000 3/20160 930.0 0.073 0.051 0.146 0.000 0.000 0.000 3/20160 940.0 0.073 0.050 0.144 0.000 0.000 0.000 3/20160 950.0 0.072 0.050 0.143 0.000 0.000 0.000 3/20160 960.0 0.071 0.049 0.141 0.000 0.000 0.000 3/20160 970.0 0.070 0.049 0.140 0.000 0.000 0.000 3/20160 980.0 0.070 0.048 0.138 0.000 0.000 0.000 3/20160 990.0 0.069 0.048 0.137 0.000 0.000 0.000 3/20160 1000.0 0.068 0.047 0.136 0.000 0.000 0.000 3/20160 Thermal conductivity related properties were written into "kappa-m537.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:33:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|