----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:16:48]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.396510879999999 4.396510879999999 13.190710989999999 b 4.396510879999999 -4.396510879999999 13.190710989999999 c 4.396510879999999 4.396510879999999 -13.190710989999999 Atomic positions (fractional): *1 Nd 0.40770898012245 0.28370948293350 0.61113912255612 144.242 2 Nd 0.67257036037737 0.79656985756632 0.38886087744388 144.242 *3 Nd 0.08314358256637 0.58314358256637 0.50000000000000 144.242 *4 Nd 0.37500000000000 0.00640959751699 0.13140959751699 144.242 5 Nd 0.66685641743363 0.66685641743363 0.00000000000000 144.242 6 Nd 0.07742963962263 0.96629051706650 0.62399949718895 144.242 7 Nd 0.87500000000000 0.24359040248301 0.86859040248301 144.242 8 Nd 0.34229101987755 0.45343014243368 0.37600050281105 144.242 9 Nd 0.03370948293350 0.65770898012245 0.11113912255612 144.242 10 Nd 0.33314358256637 0.33314358256637 0.00000000000000 144.242 11 Nd 0.75640959751699 0.62500000000000 0.63140959751699 144.242 12 Nd 0.99359040248301 0.12500000000000 0.36859040248301 144.242 13 Nd 0.54656985756632 0.92257036037737 0.88886087744388 144.242 14 Nd 0.41685641743363 0.91685641743363 0.50000000000000 144.242 15 Nd 0.71629051706650 0.32742963962263 0.12399949718895 144.242 16 Nd 0.20343014243368 0.59229101987755 0.87600050281105 144.242 *17 Se 0.17738125933975 0.28075514772139 0.25268020216370 78.960 *18 Se 0.39486490309011 0.64270287553130 0.90249693388953 78.960 19 Se 0.35513509690989 0.75763203079943 0.74783797244119 78.960 20 Se 0.74020594164176 0.49236796920057 0.09750306611047 78.960 21 Se 0.00979405835824 0.60729712446870 0.25216202755881 78.960 22 Se 0.57261874066025 0.32529894282395 0.60337388838164 78.960 23 Se 0.02807494555769 0.92470105717605 0.74731979783630 78.960 24 Se 0.72192505444231 0.96924485227861 0.39662611161836 78.960 *25 Se 0.84571453762738 0.93778782942488 0.25288771969295 78.960 26 Se 0.06221217057512 0.31509989026807 0.90792670820251 78.960 27 Se 0.03075514772139 0.42738125933975 0.75268020216370 78.960 28 Se 0.40717318206556 0.15428546237262 0.09207329179750 78.960 29 Se 0.67470105717605 0.27807494555769 0.24731979783630 78.960 30 Se 0.68490010973193 0.59282681793443 0.74711228030705 78.960 31 Se 0.24236796920057 0.99020594164176 0.59750306611047 78.960 32 Se 0.39270287553130 0.64486490309011 0.40249693388953 78.960 33 Se 0.50763203079943 0.60513509690989 0.24783797244119 78.960 34 Se 0.71924485227861 0.97192505444231 0.89662611161836 78.960 35 Se 0.68778782942488 0.09571453762739 0.75288771969295 78.960 36 Se 0.07529894282395 0.82261874066025 0.10337388838164 78.960 37 Se 0.34282681793444 0.93490010973193 0.24711228030705 78.960 38 Se 0.90428546237262 0.65717318206557 0.59207329179750 78.960 39 Se 0.35729712446871 0.25979405835824 0.75216202755881 78.960 40 Se 0.06509989026807 0.31221217057512 0.40792670820250 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.793021759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.793021759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.381421979999999 Atomic positions (fractional): *1 Nd 0.24356981268359 0.36756930987254 0.04013967024991 144.242 > 1 2 Nd 0.75643018731641 0.63243069012746 0.04013967024991 144.242 > 2 *3 Nd 0.50000000000000 0.00000000000000 0.08314358256637 144.242 > 3 *4 Nd 0.88140959751699 0.25000000000000 0.12500000000000 144.242 > 4 5 Nd 0.50000000000000 0.50000000000000 0.16685641743363 144.242 > 5 6 Nd 0.75643018731641 0.86756930987254 0.20986032975009 144.242 > 6 7 Nd 0.11859040248301 0.75000000000000 0.12500000000000 144.242 > 7 8 Nd 0.24356981268359 0.13243069012746 0.20986032975009 144.242 > 8 9 Nd 0.36756930987254 0.74356981268359 0.29013967024991 144.242 > 9 10 Nd 0.00000000000000 0.00000000000000 0.33314358256637 144.242 > 10 11 Nd 0.25000000000000 0.38140959751699 0.37500000000000 144.242 > 11 12 Nd 0.75000000000000 0.61859040248301 0.37500000000000 144.242 > 12 13 Nd 0.63243069012746 0.25643018731641 0.29013967024991 144.242 > 13 14 Nd 0.50000000000000 0.00000000000000 0.41685641743363 144.242 > 14 15 Nd 0.86756930987254 0.25643018731641 0.45986032975009 144.242 > 15 16 Nd 0.13243069012746 0.74356981268359 0.45986032975009 144.242 > 16 17 Nd 0.74356981268359 0.86756930987254 0.54013967024991 144.242 > 1 18 Nd 0.25643018731641 0.13243069012746 0.54013967024991 144.242 > 2 19 Nd 0.00000000000000 0.50000000000000 0.58314358256637 144.242 > 3 20 Nd 0.38140959751699 0.75000000000000 0.62500000000000 144.242 > 4 21 Nd 0.00000000000000 0.00000000000000 0.66685641743363 144.242 > 5 22 Nd 0.25643018731641 0.36756930987254 0.70986032975009 144.242 > 6 23 Nd 0.61859040248301 0.25000000000000 0.62500000000000 144.242 > 7 24 Nd 0.74356981268359 0.63243069012746 0.70986032975009 144.242 > 8 25 Nd 0.86756930987254 0.24356981268359 0.79013967024991 144.242 > 9 26 Nd 0.50000000000000 0.50000000000000 0.83314358256637 144.242 > 10 27 Nd 0.75000000000000 0.88140959751699 0.87500000000000 144.242 > 11 28 Nd 0.25000000000000 0.11859040248301 0.87500000000000 144.242 > 12 29 Nd 0.13243069012746 0.75643018731641 0.79013967024991 144.242 > 13 30 Nd 0.00000000000000 0.50000000000000 0.91685641743363 144.242 > 14 31 Nd 0.36756930987254 0.75643018731641 0.95986032975009 144.242 > 15 32 Nd 0.63243069012746 0.24356981268359 0.95986032975009 144.242 > 16 *33 Se 0.17802704527267 0.07465315689103 0.10272810244872 78.960 > 17 *34 Se 0.57516745316536 0.32732948072417 0.06753542236593 78.960 > 18 35 Se 0.57516745316536 0.17267051927583 0.18246457763407 78.960 > 19 36 Se 0.42483254683464 0.67267051927583 0.06753542236593 78.960 > 20 37 Se 0.42483254683464 0.82732948072417 0.18246457763407 78.960 > 21 38 Se 0.17802704527267 0.42534684310897 0.14727189755128 78.960 > 22 39 Se 0.82197295472733 0.92534684310897 0.10272810244872 78.960 > 23 40 Se 0.82197295472733 0.57465315689103 0.14727189755128 78.960 > 24 *41 Se 0.67248050574522 0.58040721394773 0.26530732367966 78.960 > 25 42 Se 0.08040721394773 0.82751949425478 0.23469267632034 78.960 > 26 43 Se 0.07465315689103 0.67802704527267 0.35272810244872 78.960 > 27 44 Se 0.91959278605227 0.17248050574522 0.23469267632034 78.960 > 28 45 Se 0.92534684310897 0.32197295472733 0.35272810244872 78.960 > 29 46 Se 0.32751949425478 0.41959278605227 0.26530732367966 78.960 > 30 47 Se 0.67267051927583 0.92483254683464 0.31753542236593 78.960 > 31 48 Se 0.32732948072417 0.07516745316536 0.31753542236593 78.960 > 32 49 Se 0.17267051927583 0.07516745316536 0.43246457763407 78.960 > 33 50 Se 0.57465315689103 0.32197295472733 0.39727189755128 78.960 > 34 51 Se 0.08040721394773 0.67248050574522 0.01530732367966 78.960 > 35 52 Se 0.42534684310897 0.67802704527267 0.39727189755128 78.960 > 36 53 Se 0.91959278605227 0.32751949425478 0.01530732367966 78.960 > 37 54 Se 0.17248050574522 0.41959278605227 0.48469267632034 78.960 > 38 55 Se 0.82732948072417 0.92483254683464 0.43246457763407 78.960 > 39 56 Se 0.82751949425478 0.58040721394773 0.48469267632034 78.960 > 40 57 Se 0.67802704527267 0.57465315689103 0.60272810244872 78.960 > 17 58 Se 0.07516745316536 0.82732948072417 0.56753542236593 78.960 > 18 59 Se 0.07516745316536 0.67267051927583 0.68246457763407 78.960 > 19 60 Se 0.92483254683464 0.17267051927583 0.56753542236593 78.960 > 20 61 Se 0.92483254683464 0.32732948072417 0.68246457763407 78.960 > 21 62 Se 0.67802704527267 0.92534684310897 0.64727189755128 78.960 > 22 63 Se 0.32197295472733 0.42534684310897 0.60272810244872 78.960 > 23 64 Se 0.32197295472733 0.07465315689103 0.64727189755128 78.960 > 24 65 Se 0.17248050574522 0.08040721394773 0.76530732367966 78.960 > 25 66 Se 0.58040721394773 0.32751949425478 0.73469267632034 78.960 > 26 67 Se 0.57465315689103 0.17802704527267 0.85272810244872 78.960 > 27 68 Se 0.41959278605227 0.67248050574522 0.73469267632034 78.960 > 28 69 Se 0.42534684310897 0.82197295472733 0.85272810244872 78.960 > 29 70 Se 0.82751949425478 0.91959278605227 0.76530732367966 78.960 > 30 71 Se 0.17267051927583 0.42483254683464 0.81753542236593 78.960 > 31 72 Se 0.82732948072417 0.57516745316536 0.81753542236593 78.960 > 32 73 Se 0.67267051927583 0.57516745316536 0.93246457763407 78.960 > 33 74 Se 0.07465315689103 0.82197295472733 0.89727189755128 78.960 > 34 75 Se 0.58040721394773 0.17248050574522 0.51530732367966 78.960 > 35 76 Se 0.92534684310897 0.17802704527267 0.89727189755128 78.960 > 36 77 Se 0.41959278605227 0.82751949425478 0.51530732367966 78.960 > 37 78 Se 0.67248050574522 0.91959278605227 0.98469267632034 78.960 > 38 79 Se 0.32732948072417 0.42483254683464 0.93246457763407 78.960 > 39 80 Se 0.32751949425478 0.08040721394773 0.98469267632034 78.960 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.793021759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.793021759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.381421979999999 Atomic positions (fractional): *1 Nd 0.24356981268359 0.36756930987254 0.04013967024991 144.242 > 1 2 Nd 0.75643018731641 0.63243069012746 0.04013967024991 144.242 > 2 *3 Nd 0.50000000000000 0.00000000000000 0.08314358256637 144.242 > 3 *4 Nd 0.88140959751699 0.25000000000000 0.12500000000000 144.242 > 4 5 Nd 0.50000000000000 0.50000000000000 0.16685641743363 144.242 > 5 6 Nd 0.75643018731641 0.86756930987254 0.20986032975009 144.242 > 6 7 Nd 0.11859040248301 0.75000000000000 0.12500000000000 144.242 > 7 8 Nd 0.24356981268359 0.13243069012746 0.20986032975009 144.242 > 8 9 Nd 0.36756930987254 0.74356981268359 0.29013967024991 144.242 > 9 10 Nd 0.00000000000000 0.00000000000000 0.33314358256637 144.242 > 10 11 Nd 0.25000000000000 0.38140959751699 0.37500000000000 144.242 > 11 12 Nd 0.75000000000000 0.61859040248301 0.37500000000000 144.242 > 12 13 Nd 0.63243069012746 0.25643018731641 0.29013967024991 144.242 > 13 14 Nd 0.50000000000000 0.00000000000000 0.41685641743363 144.242 > 14 15 Nd 0.86756930987254 0.25643018731641 0.45986032975009 144.242 > 15 16 Nd 0.13243069012746 0.74356981268359 0.45986032975009 144.242 > 16 17 Nd 0.74356981268359 0.86756930987254 0.54013967024991 144.242 > 1 18 Nd 0.25643018731641 0.13243069012746 0.54013967024991 144.242 > 2 19 Nd 0.00000000000000 0.50000000000000 0.58314358256637 144.242 > 3 20 Nd 0.38140959751699 0.75000000000000 0.62500000000000 144.242 > 4 21 Nd 0.00000000000000 0.00000000000000 0.66685641743363 144.242 > 5 22 Nd 0.25643018731641 0.36756930987254 0.70986032975009 144.242 > 6 23 Nd 0.61859040248301 0.25000000000000 0.62500000000000 144.242 > 7 24 Nd 0.74356981268359 0.63243069012746 0.70986032975009 144.242 > 8 25 Nd 0.86756930987254 0.24356981268359 0.79013967024991 144.242 > 9 26 Nd 0.50000000000000 0.50000000000000 0.83314358256637 144.242 > 10 27 Nd 0.75000000000000 0.88140959751699 0.87500000000000 144.242 > 11 28 Nd 0.25000000000000 0.11859040248301 0.87500000000000 144.242 > 12 29 Nd 0.13243069012746 0.75643018731641 0.79013967024991 144.242 > 13 30 Nd 0.00000000000000 0.50000000000000 0.91685641743363 144.242 > 14 31 Nd 0.36756930987254 0.75643018731641 0.95986032975009 144.242 > 15 32 Nd 0.63243069012746 0.24356981268359 0.95986032975009 144.242 > 16 *33 Se 0.17802704527267 0.07465315689103 0.10272810244872 78.960 > 17 *34 Se 0.57516745316536 0.32732948072417 0.06753542236593 78.960 > 18 35 Se 0.57516745316536 0.17267051927583 0.18246457763407 78.960 > 19 36 Se 0.42483254683464 0.67267051927583 0.06753542236593 78.960 > 20 37 Se 0.42483254683464 0.82732948072417 0.18246457763407 78.960 > 21 38 Se 0.17802704527267 0.42534684310897 0.14727189755128 78.960 > 22 39 Se 0.82197295472733 0.92534684310897 0.10272810244872 78.960 > 23 40 Se 0.82197295472733 0.57465315689103 0.14727189755128 78.960 > 24 *41 Se 0.67248050574522 0.58040721394773 0.26530732367966 78.960 > 25 42 Se 0.08040721394773 0.82751949425478 0.23469267632034 78.960 > 26 43 Se 0.07465315689103 0.67802704527267 0.35272810244872 78.960 > 27 44 Se 0.91959278605227 0.17248050574522 0.23469267632034 78.960 > 28 45 Se 0.92534684310897 0.32197295472733 0.35272810244872 78.960 > 29 46 Se 0.32751949425478 0.41959278605227 0.26530732367966 78.960 > 30 47 Se 0.67267051927583 0.92483254683464 0.31753542236593 78.960 > 31 48 Se 0.32732948072417 0.07516745316536 0.31753542236593 78.960 > 32 49 Se 0.17267051927583 0.07516745316536 0.43246457763407 78.960 > 33 50 Se 0.57465315689103 0.32197295472733 0.39727189755128 78.960 > 34 51 Se 0.08040721394773 0.67248050574522 0.01530732367966 78.960 > 35 52 Se 0.42534684310897 0.67802704527267 0.39727189755128 78.960 > 36 53 Se 0.91959278605227 0.32751949425478 0.01530732367966 78.960 > 37 54 Se 0.17248050574522 0.41959278605227 0.48469267632034 78.960 > 38 55 Se 0.82732948072417 0.92483254683464 0.43246457763407 78.960 > 39 56 Se 0.82751949425478 0.58040721394773 0.48469267632034 78.960 > 40 57 Se 0.67802704527267 0.57465315689103 0.60272810244872 78.960 > 17 58 Se 0.07516745316536 0.82732948072417 0.56753542236593 78.960 > 18 59 Se 0.07516745316536 0.67267051927583 0.68246457763407 78.960 > 19 60 Se 0.92483254683464 0.17267051927583 0.56753542236593 78.960 > 20 61 Se 0.92483254683464 0.32732948072417 0.68246457763407 78.960 > 21 62 Se 0.67802704527267 0.92534684310897 0.64727189755128 78.960 > 22 63 Se 0.32197295472733 0.42534684310897 0.60272810244872 78.960 > 23 64 Se 0.32197295472733 0.07465315689103 0.64727189755128 78.960 > 24 65 Se 0.17248050574522 0.08040721394773 0.76530732367966 78.960 > 25 66 Se 0.58040721394773 0.32751949425478 0.73469267632034 78.960 > 26 67 Se 0.57465315689103 0.17802704527267 0.85272810244872 78.960 > 27 68 Se 0.41959278605227 0.67248050574522 0.73469267632034 78.960 > 28 69 Se 0.42534684310897 0.82197295472733 0.85272810244872 78.960 > 29 70 Se 0.82751949425478 0.91959278605227 0.76530732367966 78.960 > 30 71 Se 0.17267051927583 0.42483254683464 0.81753542236593 78.960 > 31 72 Se 0.82732948072417 0.57516745316536 0.81753542236593 78.960 > 32 73 Se 0.67267051927583 0.57516745316536 0.93246457763407 78.960 > 33 74 Se 0.07465315689103 0.82197295472733 0.89727189755128 78.960 > 34 75 Se 0.58040721394773 0.17248050574522 0.51530732367966 78.960 > 35 76 Se 0.92534684310897 0.17802704527267 0.89727189755128 78.960 > 36 77 Se 0.41959278605227 0.82751949425478 0.51530732367966 78.960 > 37 78 Se 0.67248050574522 0.91959278605227 0.98469267632034 78.960 > 38 79 Se 0.32732948072417 0.42483254683464 0.93246457763407 78.960 > 39 80 Se 0.32751949425478 0.08040721394773 0.98469267632034 78.960 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1380769 0.0000000 0.0000000 0.0000000 11.1380769 0.0000000 0.0000000 0.0000000 10.6588637 -------------------------- Born effective charges -------------------------- 1 Nd 4.1911703 -0.2670429 -0.0039886 -0.2810381 3.9367978 0.0766224 0.0411477 0.1133153 3.7567532 2 Nd 4.1911703 -0.2670429 0.0039886 -0.2810381 3.9367978 -0.0766224 -0.0411477 -0.1133153 3.7567532 3 Nd 3.7702311 0.1704470 -0.0000000 -0.3269042 4.1341664 -0.0000000 0.0000000 0.0000000 4.3923985 4 Nd 4.6632975 -0.0000000 -0.0000000 0.0000000 4.4167849 -0.8218250 0.0000000 -0.5173892 4.1004504 5 Nd 3.7702311 -0.1704470 -0.0000000 0.3269042 4.1341664 -0.0000000 0.0000000 0.0000000 4.3923985 6 Nd 4.1911703 0.2670429 -0.0039886 0.2810381 3.9367978 -0.0766224 0.0411477 -0.1133153 3.7567532 7 Nd 4.6632975 -0.0000000 -0.0000000 0.0000000 4.4167849 0.8218250 0.0000000 0.5173892 4.1004504 8 Nd 4.1911703 0.2670429 0.0039886 0.2810381 3.9367978 0.0766224 -0.0411477 0.1133153 3.7567532 9 Nd 3.9367978 -0.2810381 0.0766224 -0.2670429 4.1911703 -0.0039886 0.1133153 0.0411477 3.7567532 10 Nd 4.1341664 -0.3269042 -0.0000000 0.1704470 3.7702311 -0.0000000 0.0000000 0.0000000 4.3923985 11 Nd 4.4167849 -0.0000000 -0.8218250 0.0000000 4.6632975 -0.0000000 -0.5173892 0.0000000 4.1004504 12 Nd 4.4167849 -0.0000000 0.8218250 0.0000000 4.6632975 -0.0000000 0.5173892 0.0000000 4.1004504 13 Nd 3.9367978 -0.2810381 -0.0766224 -0.2670429 4.1911703 0.0039886 -0.1133153 -0.0411477 3.7567532 14 Nd 4.1341664 0.3269042 -0.0000000 -0.1704470 3.7702311 -0.0000000 0.0000000 0.0000000 4.3923985 15 Nd 3.9367978 0.2810381 -0.0766224 0.2670429 4.1911703 -0.0039886 -0.1133153 0.0411477 3.7567532 16 Nd 3.9367978 0.2810381 0.0766224 0.2670429 4.1911703 0.0039886 0.1133153 -0.0411477 3.7567532 17 Se -2.8986082 0.2450857 0.2862363 0.3127169 -3.0582736 0.2185422 0.2992083 0.4750371 -2.1002167 18 Se -2.7924435 -0.1396802 -0.2012304 -0.2704133 -2.8895181 -0.0948270 -0.3164918 -0.1324961 -2.7205934 19 Se -2.7924435 0.1396802 0.2012304 0.2704133 -2.8895181 -0.0948270 0.3164918 -0.1324961 -2.7205934 20 Se -2.7924435 -0.1396802 0.2012304 -0.2704133 -2.8895181 0.0948270 0.3164918 0.1324961 -2.7205934 21 Se -2.7924435 0.1396802 -0.2012304 0.2704133 -2.8895181 0.0948270 -0.3164918 0.1324961 -2.7205934 22 Se -2.8986082 -0.2450857 -0.2862363 -0.3127169 -3.0582736 0.2185422 -0.2992083 0.4750371 -2.1002167 23 Se -2.8986082 0.2450857 -0.2862363 0.3127169 -3.0582736 -0.2185422 -0.2992083 -0.4750371 -2.1002167 24 Se -2.8986082 -0.2450857 0.2862363 -0.3127169 -3.0582736 -0.2185422 0.2992083 -0.4750371 -2.1002167 25 Se -1.6289540 -0.0436734 -0.4926788 -0.3140782 -3.3524106 0.2533972 -0.4409168 0.4160984 -3.1823676 26 Se -3.3524106 0.3140782 -0.2533972 0.0436734 -1.6289540 -0.4926788 -0.4160984 -0.4409168 -3.1823676 27 Se -3.0582736 0.3127169 0.2185422 0.2450857 -2.8986082 0.2862363 0.4750371 0.2992083 -2.1002167 28 Se -3.3524106 0.3140782 0.2533972 0.0436734 -1.6289540 0.4926788 0.4160984 0.4409168 -3.1823676 29 Se -3.0582736 0.3127169 -0.2185422 0.2450857 -2.8986082 -0.2862363 -0.4750371 -0.2992083 -2.1002167 30 Se -1.6289540 -0.0436734 0.4926788 -0.3140782 -3.3524106 -0.2533972 0.4409168 -0.4160984 -3.1823676 31 Se -2.8895181 -0.2704133 0.0948270 -0.1396802 -2.7924435 0.2012304 0.1324961 0.3164918 -2.7205934 32 Se -2.8895181 -0.2704133 -0.0948270 -0.1396802 -2.7924435 -0.2012304 -0.1324961 -0.3164918 -2.7205934 33 Se -2.8895181 0.2704133 -0.0948270 0.1396802 -2.7924435 0.2012304 -0.1324961 0.3164918 -2.7205934 34 Se -3.0582736 -0.3127169 -0.2185422 -0.2450857 -2.8986082 0.2862363 -0.4750371 0.2992083 -2.1002167 35 Se -3.3524106 -0.3140782 0.2533972 -0.0436734 -1.6289540 -0.4926788 0.4160984 -0.4409168 -3.1823676 36 Se -3.0582736 -0.3127169 0.2185422 -0.2450857 -2.8986082 -0.2862363 0.4750371 -0.2992083 -2.1002167 37 Se -3.3524106 -0.3140782 -0.2533972 -0.0436734 -1.6289540 0.4926788 -0.4160984 0.4409168 -3.1823676 38 Se -1.6289540 0.0436734 0.4926788 0.3140782 -3.3524106 0.2533972 0.4409168 0.4160984 -3.1823676 39 Se -2.8895181 0.2704133 0.0948270 0.1396802 -2.7924435 -0.2012304 0.1324961 -0.3164918 -2.7205934 40 Se -1.6289540 0.0436734 -0.4926788 0.3140782 -3.3524106 -0.2533972 -0.4409168 -0.4160984 -3.1823676 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.233 Solver_block: 200 / 640 - Time: 2.228 Solver_block: 300 / 640 - Time: 2.198 Solver_block: 400 / 640 - Time: 2.214 Solver_block: 500 / 640 - Time: 2.212 Solver_block: 600 / 640 - Time: 2.274 Solver_block: 640 / 640 - Time: 0.961 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.402 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:17:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:17:29]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.396510879999999 4.396510879999999 13.190710989999999 b 4.396510879999999 -4.396510879999999 13.190710989999999 c 4.396510879999999 4.396510879999999 -13.190710989999999 Atomic positions (fractional): 1 Nd 0.40770898012245 0.28370948293350 0.61113912255612 144.242 2 Nd 0.67257036037737 0.79656985756632 0.38886087744388 144.242 3 Nd 0.08314358256637 0.58314358256637 0.50000000000000 144.242 4 Nd 0.37500000000000 0.00640959751699 0.13140959751699 144.242 5 Nd 0.66685641743363 0.66685641743363 0.00000000000000 144.242 6 Nd 0.07742963962263 0.96629051706650 0.62399949718895 144.242 7 Nd 0.87500000000000 0.24359040248301 0.86859040248301 144.242 8 Nd 0.34229101987755 0.45343014243368 0.37600050281105 144.242 9 Nd 0.03370948293350 0.65770898012245 0.11113912255612 144.242 10 Nd 0.33314358256637 0.33314358256637 0.00000000000000 144.242 11 Nd 0.75640959751699 0.62500000000000 0.63140959751699 144.242 12 Nd 0.99359040248301 0.12500000000000 0.36859040248301 144.242 13 Nd 0.54656985756632 0.92257036037737 0.88886087744388 144.242 14 Nd 0.41685641743363 0.91685641743363 0.50000000000000 144.242 15 Nd 0.71629051706650 0.32742963962263 0.12399949718895 144.242 16 Nd 0.20343014243368 0.59229101987755 0.87600050281105 144.242 17 Se 0.17738125933975 0.28075514772139 0.25268020216370 78.960 18 Se 0.39486490309011 0.64270287553130 0.90249693388953 78.960 19 Se 0.35513509690989 0.75763203079943 0.74783797244119 78.960 20 Se 0.74020594164176 0.49236796920057 0.09750306611047 78.960 21 Se 0.00979405835824 0.60729712446870 0.25216202755881 78.960 22 Se 0.57261874066025 0.32529894282395 0.60337388838164 78.960 23 Se 0.02807494555769 0.92470105717605 0.74731979783630 78.960 24 Se 0.72192505444231 0.96924485227861 0.39662611161836 78.960 25 Se 0.84571453762738 0.93778782942488 0.25288771969295 78.960 26 Se 0.06221217057512 0.31509989026807 0.90792670820251 78.960 27 Se 0.03075514772139 0.42738125933975 0.75268020216370 78.960 28 Se 0.40717318206556 0.15428546237262 0.09207329179750 78.960 29 Se 0.67470105717605 0.27807494555769 0.24731979783630 78.960 30 Se 0.68490010973193 0.59282681793443 0.74711228030705 78.960 31 Se 0.24236796920057 0.99020594164176 0.59750306611047 78.960 32 Se 0.39270287553130 0.64486490309011 0.40249693388953 78.960 33 Se 0.50763203079943 0.60513509690989 0.24783797244119 78.960 34 Se 0.71924485227861 0.97192505444231 0.89662611161836 78.960 35 Se 0.68778782942488 0.09571453762739 0.75288771969295 78.960 36 Se 0.07529894282395 0.82261874066025 0.10337388838164 78.960 37 Se 0.34282681793444 0.93490010973193 0.24711228030705 78.960 38 Se 0.90428546237262 0.65717318206557 0.59207329179750 78.960 39 Se 0.35729712446871 0.25979405835824 0.75216202755881 78.960 40 Se 0.06509989026807 0.31221217057512 0.40792670820250 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.793021759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.793021759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.381421979999999 Atomic positions (fractional): 1 Nd 0.24356981268359 0.36756930987254 0.04013967024991 144.242 > 1 2 Nd 0.75643018731641 0.63243069012746 0.04013967024991 144.242 > 2 3 Nd 0.50000000000000 0.00000000000000 0.08314358256637 144.242 > 3 4 Nd 0.88140959751699 0.25000000000000 0.12500000000000 144.242 > 4 5 Nd 0.50000000000000 0.50000000000000 0.16685641743363 144.242 > 5 6 Nd 0.75643018731641 0.86756930987254 0.20986032975009 144.242 > 6 7 Nd 0.11859040248301 0.75000000000000 0.12500000000000 144.242 > 7 8 Nd 0.24356981268359 0.13243069012746 0.20986032975009 144.242 > 8 9 Nd 0.36756930987254 0.74356981268359 0.29013967024991 144.242 > 9 10 Nd 0.00000000000000 0.00000000000000 0.33314358256637 144.242 > 10 11 Nd 0.25000000000000 0.38140959751699 0.37500000000000 144.242 > 11 12 Nd 0.75000000000000 0.61859040248301 0.37500000000000 144.242 > 12 13 Nd 0.63243069012746 0.25643018731641 0.29013967024991 144.242 > 13 14 Nd 0.50000000000000 0.00000000000000 0.41685641743363 144.242 > 14 15 Nd 0.86756930987254 0.25643018731641 0.45986032975009 144.242 > 15 16 Nd 0.13243069012746 0.74356981268359 0.45986032975009 144.242 > 16 17 Nd 0.74356981268359 0.86756930987254 0.54013967024991 144.242 > 1 18 Nd 0.25643018731641 0.13243069012746 0.54013967024991 144.242 > 2 19 Nd 0.00000000000000 0.50000000000000 0.58314358256637 144.242 > 3 20 Nd 0.38140959751699 0.75000000000000 0.62500000000000 144.242 > 4 21 Nd 0.00000000000000 0.00000000000000 0.66685641743363 144.242 > 5 22 Nd 0.25643018731641 0.36756930987254 0.70986032975009 144.242 > 6 23 Nd 0.61859040248301 0.25000000000000 0.62500000000000 144.242 > 7 24 Nd 0.74356981268359 0.63243069012746 0.70986032975009 144.242 > 8 25 Nd 0.86756930987254 0.24356981268359 0.79013967024991 144.242 > 9 26 Nd 0.50000000000000 0.50000000000000 0.83314358256637 144.242 > 10 27 Nd 0.75000000000000 0.88140959751699 0.87500000000000 144.242 > 11 28 Nd 0.25000000000000 0.11859040248301 0.87500000000000 144.242 > 12 29 Nd 0.13243069012746 0.75643018731641 0.79013967024991 144.242 > 13 30 Nd 0.00000000000000 0.50000000000000 0.91685641743363 144.242 > 14 31 Nd 0.36756930987254 0.75643018731641 0.95986032975009 144.242 > 15 32 Nd 0.63243069012746 0.24356981268359 0.95986032975009 144.242 > 16 33 Se 0.17802704527267 0.07465315689103 0.10272810244872 78.960 > 33 34 Se 0.57516745316536 0.32732948072417 0.06753542236593 78.960 > 34 35 Se 0.57516745316536 0.17267051927583 0.18246457763407 78.960 > 35 36 Se 0.42483254683464 0.67267051927583 0.06753542236593 78.960 > 36 37 Se 0.42483254683464 0.82732948072417 0.18246457763407 78.960 > 37 38 Se 0.17802704527267 0.42534684310897 0.14727189755128 78.960 > 38 39 Se 0.82197295472733 0.92534684310897 0.10272810244872 78.960 > 39 40 Se 0.82197295472733 0.57465315689103 0.14727189755128 78.960 > 40 41 Se 0.67248050574522 0.58040721394773 0.26530732367966 78.960 > 41 42 Se 0.08040721394773 0.82751949425478 0.23469267632034 78.960 > 42 43 Se 0.07465315689103 0.67802704527267 0.35272810244872 78.960 > 43 44 Se 0.91959278605227 0.17248050574522 0.23469267632034 78.960 > 44 45 Se 0.92534684310897 0.32197295472733 0.35272810244872 78.960 > 45 46 Se 0.32751949425478 0.41959278605227 0.26530732367966 78.960 > 46 47 Se 0.67267051927583 0.92483254683464 0.31753542236593 78.960 > 47 48 Se 0.32732948072417 0.07516745316536 0.31753542236593 78.960 > 48 49 Se 0.17267051927583 0.07516745316536 0.43246457763407 78.960 > 49 50 Se 0.57465315689103 0.32197295472733 0.39727189755128 78.960 > 50 51 Se 0.08040721394773 0.67248050574522 0.01530732367966 78.960 > 51 52 Se 0.42534684310897 0.67802704527267 0.39727189755128 78.960 > 52 53 Se 0.91959278605227 0.32751949425478 0.01530732367966 78.960 > 53 54 Se 0.17248050574522 0.41959278605227 0.48469267632034 78.960 > 54 55 Se 0.82732948072417 0.92483254683464 0.43246457763407 78.960 > 55 56 Se 0.82751949425478 0.58040721394773 0.48469267632034 78.960 > 56 57 Se 0.67802704527267 0.57465315689103 0.60272810244872 78.960 > 33 58 Se 0.07516745316536 0.82732948072417 0.56753542236593 78.960 > 34 59 Se 0.07516745316536 0.67267051927583 0.68246457763407 78.960 > 35 60 Se 0.92483254683464 0.17267051927583 0.56753542236593 78.960 > 36 61 Se 0.92483254683464 0.32732948072417 0.68246457763407 78.960 > 37 62 Se 0.67802704527267 0.92534684310897 0.64727189755128 78.960 > 38 63 Se 0.32197295472733 0.42534684310897 0.60272810244872 78.960 > 39 64 Se 0.32197295472733 0.07465315689103 0.64727189755128 78.960 > 40 65 Se 0.17248050574522 0.08040721394773 0.76530732367966 78.960 > 41 66 Se 0.58040721394773 0.32751949425478 0.73469267632034 78.960 > 42 67 Se 0.57465315689103 0.17802704527267 0.85272810244872 78.960 > 43 68 Se 0.41959278605227 0.67248050574522 0.73469267632034 78.960 > 44 69 Se 0.42534684310897 0.82197295472733 0.85272810244872 78.960 > 45 70 Se 0.82751949425478 0.91959278605227 0.76530732367966 78.960 > 46 71 Se 0.17267051927583 0.42483254683464 0.81753542236593 78.960 > 47 72 Se 0.82732948072417 0.57516745316536 0.81753542236593 78.960 > 48 73 Se 0.67267051927583 0.57516745316536 0.93246457763407 78.960 > 49 74 Se 0.07465315689103 0.82197295472733 0.89727189755128 78.960 > 50 75 Se 0.58040721394773 0.17248050574522 0.51530732367966 78.960 > 51 76 Se 0.92534684310897 0.17802704527267 0.89727189755128 78.960 > 52 77 Se 0.41959278605227 0.82751949425478 0.51530732367966 78.960 > 53 78 Se 0.67248050574522 0.91959278605227 0.98469267632034 78.960 > 54 79 Se 0.32732948072417 0.42483254683464 0.93246457763407 78.960 > 55 80 Se 0.32751949425478 0.08040721394773 0.98469267632034 78.960 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1380769 0.0000000 0.0000000 0.0000000 11.1380769 0.0000000 0.0000000 0.0000000 10.6588637 -------------------------- Born effective charges -------------------------- 1 Nd 4.1911703 -0.2670429 -0.0039886 -0.2810381 3.9367978 0.0766224 0.0411477 0.1133153 3.7567532 2 Nd 4.1911703 -0.2670429 0.0039886 -0.2810381 3.9367978 -0.0766224 -0.0411477 -0.1133153 3.7567532 3 Nd 3.7702311 0.1704470 -0.0000000 -0.3269042 4.1341664 -0.0000000 0.0000000 0.0000000 4.3923985 4 Nd 4.6632975 -0.0000000 -0.0000000 0.0000000 4.4167849 -0.8218250 0.0000000 -0.5173892 4.1004504 5 Nd 3.7702311 -0.1704470 -0.0000000 0.3269042 4.1341664 -0.0000000 0.0000000 0.0000000 4.3923985 6 Nd 4.1911703 0.2670429 -0.0039886 0.2810381 3.9367978 -0.0766224 0.0411477 -0.1133153 3.7567532 7 Nd 4.6632975 -0.0000000 -0.0000000 0.0000000 4.4167849 0.8218250 0.0000000 0.5173892 4.1004504 8 Nd 4.1911703 0.2670429 0.0039886 0.2810381 3.9367978 0.0766224 -0.0411477 0.1133153 3.7567532 9 Nd 3.9367978 -0.2810381 0.0766224 -0.2670429 4.1911703 -0.0039886 0.1133153 0.0411477 3.7567532 10 Nd 4.1341664 -0.3269042 -0.0000000 0.1704470 3.7702311 -0.0000000 0.0000000 0.0000000 4.3923985 11 Nd 4.4167849 -0.0000000 -0.8218250 0.0000000 4.6632975 -0.0000000 -0.5173892 0.0000000 4.1004504 12 Nd 4.4167849 -0.0000000 0.8218250 0.0000000 4.6632975 -0.0000000 0.5173892 0.0000000 4.1004504 13 Nd 3.9367978 -0.2810381 -0.0766224 -0.2670429 4.1911703 0.0039886 -0.1133153 -0.0411477 3.7567532 14 Nd 4.1341664 0.3269042 -0.0000000 -0.1704470 3.7702311 -0.0000000 0.0000000 0.0000000 4.3923985 15 Nd 3.9367978 0.2810381 -0.0766224 0.2670429 4.1911703 -0.0039886 -0.1133153 0.0411477 3.7567532 16 Nd 3.9367978 0.2810381 0.0766224 0.2670429 4.1911703 0.0039886 0.1133153 -0.0411477 3.7567532 17 Se -2.8986082 0.2450857 0.2862363 0.3127169 -3.0582736 0.2185422 0.2992083 0.4750371 -2.1002167 18 Se -2.7924435 -0.1396802 -0.2012304 -0.2704133 -2.8895181 -0.0948270 -0.3164918 -0.1324961 -2.7205934 19 Se -2.7924435 0.1396802 0.2012304 0.2704133 -2.8895181 -0.0948270 0.3164918 -0.1324961 -2.7205934 20 Se -2.7924435 -0.1396802 0.2012304 -0.2704133 -2.8895181 0.0948270 0.3164918 0.1324961 -2.7205934 21 Se -2.7924435 0.1396802 -0.2012304 0.2704133 -2.8895181 0.0948270 -0.3164918 0.1324961 -2.7205934 22 Se -2.8986082 -0.2450857 -0.2862363 -0.3127169 -3.0582736 0.2185422 -0.2992083 0.4750371 -2.1002167 23 Se -2.8986082 0.2450857 -0.2862363 0.3127169 -3.0582736 -0.2185422 -0.2992083 -0.4750371 -2.1002167 24 Se -2.8986082 -0.2450857 0.2862363 -0.3127169 -3.0582736 -0.2185422 0.2992083 -0.4750371 -2.1002167 25 Se -1.6289540 -0.0436734 -0.4926788 -0.3140782 -3.3524106 0.2533972 -0.4409168 0.4160984 -3.1823676 26 Se -3.3524106 0.3140782 -0.2533972 0.0436734 -1.6289540 -0.4926788 -0.4160984 -0.4409168 -3.1823676 27 Se -3.0582736 0.3127169 0.2185422 0.2450857 -2.8986082 0.2862363 0.4750371 0.2992083 -2.1002167 28 Se -3.3524106 0.3140782 0.2533972 0.0436734 -1.6289540 0.4926788 0.4160984 0.4409168 -3.1823676 29 Se -3.0582736 0.3127169 -0.2185422 0.2450857 -2.8986082 -0.2862363 -0.4750371 -0.2992083 -2.1002167 30 Se -1.6289540 -0.0436734 0.4926788 -0.3140782 -3.3524106 -0.2533972 0.4409168 -0.4160984 -3.1823676 31 Se -2.8895181 -0.2704133 0.0948270 -0.1396802 -2.7924435 0.2012304 0.1324961 0.3164918 -2.7205934 32 Se -2.8895181 -0.2704133 -0.0948270 -0.1396802 -2.7924435 -0.2012304 -0.1324961 -0.3164918 -2.7205934 33 Se -2.8895181 0.2704133 -0.0948270 0.1396802 -2.7924435 0.2012304 -0.1324961 0.3164918 -2.7205934 34 Se -3.0582736 -0.3127169 -0.2185422 -0.2450857 -2.8986082 0.2862363 -0.4750371 0.2992083 -2.1002167 35 Se -3.3524106 -0.3140782 0.2533972 -0.0436734 -1.6289540 -0.4926788 0.4160984 -0.4409168 -3.1823676 36 Se -3.0582736 -0.3127169 0.2185422 -0.2450857 -2.8986082 -0.2862363 0.4750371 -0.2992083 -2.1002167 37 Se -3.3524106 -0.3140782 -0.2533972 -0.0436734 -1.6289540 0.4926788 -0.4160984 0.4409168 -3.1823676 38 Se -1.6289540 0.0436734 0.4926788 0.3140782 -3.3524106 0.2533972 0.4409168 0.4160984 -3.1823676 39 Se -2.8895181 0.2704133 0.0948270 0.1396802 -2.7924435 -0.2012304 0.1324961 -0.3164918 -2.7205934 40 Se -1.6289540 0.0436734 -0.4926788 0.3140782 -3.3524106 -0.2533972 -0.4409168 -0.4160984 -3.1823676 ---------------------------------------------------------------------------- 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[ 4, 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[ 34, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 09:17:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:17:48]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.396510879999999 4.396510879999999 13.190710989999999 b 4.396510879999999 -4.396510879999999 13.190710989999999 c 4.396510879999999 4.396510879999999 -13.190710989999999 Atomic positions (fractional): 1 Nd 0.40770898012245 0.28370948293350 0.61113912255612 144.242 2 Nd 0.67257036037737 0.79656985756632 0.38886087744388 144.242 3 Nd 0.08314358256637 0.58314358256637 0.50000000000000 144.242 4 Nd 0.37500000000000 0.00640959751699 0.13140959751699 144.242 5 Nd 0.66685641743363 0.66685641743363 0.00000000000000 144.242 6 Nd 0.07742963962263 0.96629051706650 0.62399949718895 144.242 7 Nd 0.87500000000000 0.24359040248301 0.86859040248301 144.242 8 Nd 0.34229101987755 0.45343014243368 0.37600050281105 144.242 9 Nd 0.03370948293350 0.65770898012245 0.11113912255612 144.242 10 Nd 0.33314358256637 0.33314358256637 0.00000000000000 144.242 11 Nd 0.75640959751699 0.62500000000000 0.63140959751699 144.242 12 Nd 0.99359040248301 0.12500000000000 0.36859040248301 144.242 13 Nd 0.54656985756632 0.92257036037737 0.88886087744388 144.242 14 Nd 0.41685641743363 0.91685641743363 0.50000000000000 144.242 15 Nd 0.71629051706650 0.32742963962263 0.12399949718895 144.242 16 Nd 0.20343014243368 0.59229101987755 0.87600050281105 144.242 17 Se 0.17738125933975 0.28075514772139 0.25268020216370 78.960 18 Se 0.39486490309011 0.64270287553130 0.90249693388953 78.960 19 Se 0.35513509690989 0.75763203079943 0.74783797244119 78.960 20 Se 0.74020594164176 0.49236796920057 0.09750306611047 78.960 21 Se 0.00979405835824 0.60729712446870 0.25216202755881 78.960 22 Se 0.57261874066025 0.32529894282395 0.60337388838164 78.960 23 Se 0.02807494555769 0.92470105717605 0.74731979783630 78.960 24 Se 0.72192505444231 0.96924485227861 0.39662611161836 78.960 25 Se 0.84571453762738 0.93778782942488 0.25288771969295 78.960 26 Se 0.06221217057512 0.31509989026807 0.90792670820251 78.960 27 Se 0.03075514772139 0.42738125933975 0.75268020216370 78.960 28 Se 0.40717318206556 0.15428546237262 0.09207329179750 78.960 29 Se 0.67470105717605 0.27807494555769 0.24731979783630 78.960 30 Se 0.68490010973193 0.59282681793443 0.74711228030705 78.960 31 Se 0.24236796920057 0.99020594164176 0.59750306611047 78.960 32 Se 0.39270287553130 0.64486490309011 0.40249693388953 78.960 33 Se 0.50763203079943 0.60513509690989 0.24783797244119 78.960 34 Se 0.71924485227861 0.97192505444231 0.89662611161836 78.960 35 Se 0.68778782942488 0.09571453762739 0.75288771969295 78.960 36 Se 0.07529894282395 0.82261874066025 0.10337388838164 78.960 37 Se 0.34282681793444 0.93490010973193 0.24711228030705 78.960 38 Se 0.90428546237262 0.65717318206557 0.59207329179750 78.960 39 Se 0.35729712446871 0.25979405835824 0.75216202755881 78.960 40 Se 0.06509989026807 0.31221217057512 0.40792670820250 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.793021759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.793021759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 26.381421979999999 Atomic positions (fractional): 1 Nd 0.24356981268359 0.36756930987254 0.04013967024991 144.242 > 1 2 Nd 0.75643018731641 0.63243069012746 0.04013967024991 144.242 > 2 3 Nd 0.50000000000000 0.00000000000000 0.08314358256637 144.242 > 3 4 Nd 0.88140959751699 0.25000000000000 0.12500000000000 144.242 > 4 5 Nd 0.50000000000000 0.50000000000000 0.16685641743363 144.242 > 5 6 Nd 0.75643018731641 0.86756930987254 0.20986032975009 144.242 > 6 7 Nd 0.11859040248301 0.75000000000000 0.12500000000000 144.242 > 7 8 Nd 0.24356981268359 0.13243069012746 0.20986032975009 144.242 > 8 9 Nd 0.36756930987254 0.74356981268359 0.29013967024991 144.242 > 9 10 Nd 0.00000000000000 0.00000000000000 0.33314358256637 144.242 > 10 11 Nd 0.25000000000000 0.38140959751699 0.37500000000000 144.242 > 11 12 Nd 0.75000000000000 0.61859040248301 0.37500000000000 144.242 > 12 13 Nd 0.63243069012746 0.25643018731641 0.29013967024991 144.242 > 13 14 Nd 0.50000000000000 0.00000000000000 0.41685641743363 144.242 > 14 15 Nd 0.86756930987254 0.25643018731641 0.45986032975009 144.242 > 15 16 Nd 0.13243069012746 0.74356981268359 0.45986032975009 144.242 > 16 17 Nd 0.74356981268359 0.86756930987254 0.54013967024991 144.242 > 1 18 Nd 0.25643018731641 0.13243069012746 0.54013967024991 144.242 > 2 19 Nd 0.00000000000000 0.50000000000000 0.58314358256637 144.242 > 3 20 Nd 0.38140959751699 0.75000000000000 0.62500000000000 144.242 > 4 21 Nd 0.00000000000000 0.00000000000000 0.66685641743363 144.242 > 5 22 Nd 0.25643018731641 0.36756930987254 0.70986032975009 144.242 > 6 23 Nd 0.61859040248301 0.25000000000000 0.62500000000000 144.242 > 7 24 Nd 0.74356981268359 0.63243069012746 0.70986032975009 144.242 > 8 25 Nd 0.86756930987254 0.24356981268359 0.79013967024991 144.242 > 9 26 Nd 0.50000000000000 0.50000000000000 0.83314358256637 144.242 > 10 27 Nd 0.75000000000000 0.88140959751699 0.87500000000000 144.242 > 11 28 Nd 0.25000000000000 0.11859040248301 0.87500000000000 144.242 > 12 29 Nd 0.13243069012746 0.75643018731641 0.79013967024991 144.242 > 13 30 Nd 0.00000000000000 0.50000000000000 0.91685641743363 144.242 > 14 31 Nd 0.36756930987254 0.75643018731641 0.95986032975009 144.242 > 15 32 Nd 0.63243069012746 0.24356981268359 0.95986032975009 144.242 > 16 33 Se 0.17802704527267 0.07465315689103 0.10272810244872 78.960 > 33 34 Se 0.57516745316536 0.32732948072417 0.06753542236593 78.960 > 34 35 Se 0.57516745316536 0.17267051927583 0.18246457763407 78.960 > 35 36 Se 0.42483254683464 0.67267051927583 0.06753542236593 78.960 > 36 37 Se 0.42483254683464 0.82732948072417 0.18246457763407 78.960 > 37 38 Se 0.17802704527267 0.42534684310897 0.14727189755128 78.960 > 38 39 Se 0.82197295472733 0.92534684310897 0.10272810244872 78.960 > 39 40 Se 0.82197295472733 0.57465315689103 0.14727189755128 78.960 > 40 41 Se 0.67248050574522 0.58040721394773 0.26530732367966 78.960 > 41 42 Se 0.08040721394773 0.82751949425478 0.23469267632034 78.960 > 42 43 Se 0.07465315689103 0.67802704527267 0.35272810244872 78.960 > 43 44 Se 0.91959278605227 0.17248050574522 0.23469267632034 78.960 > 44 45 Se 0.92534684310897 0.32197295472733 0.35272810244872 78.960 > 45 46 Se 0.32751949425478 0.41959278605227 0.26530732367966 78.960 > 46 47 Se 0.67267051927583 0.92483254683464 0.31753542236593 78.960 > 47 48 Se 0.32732948072417 0.07516745316536 0.31753542236593 78.960 > 48 49 Se 0.17267051927583 0.07516745316536 0.43246457763407 78.960 > 49 50 Se 0.57465315689103 0.32197295472733 0.39727189755128 78.960 > 50 51 Se 0.08040721394773 0.67248050574522 0.01530732367966 78.960 > 51 52 Se 0.42534684310897 0.67802704527267 0.39727189755128 78.960 > 52 53 Se 0.91959278605227 0.32751949425478 0.01530732367966 78.960 > 53 54 Se 0.17248050574522 0.41959278605227 0.48469267632034 78.960 > 54 55 Se 0.82732948072417 0.92483254683464 0.43246457763407 78.960 > 55 56 Se 0.82751949425478 0.58040721394773 0.48469267632034 78.960 > 56 57 Se 0.67802704527267 0.57465315689103 0.60272810244872 78.960 > 33 58 Se 0.07516745316536 0.82732948072417 0.56753542236593 78.960 > 34 59 Se 0.07516745316536 0.67267051927583 0.68246457763407 78.960 > 35 60 Se 0.92483254683464 0.17267051927583 0.56753542236593 78.960 > 36 61 Se 0.92483254683464 0.32732948072417 0.68246457763407 78.960 > 37 62 Se 0.67802704527267 0.92534684310897 0.64727189755128 78.960 > 38 63 Se 0.32197295472733 0.42534684310897 0.60272810244872 78.960 > 39 64 Se 0.32197295472733 0.07465315689103 0.64727189755128 78.960 > 40 65 Se 0.17248050574522 0.08040721394773 0.76530732367966 78.960 > 41 66 Se 0.58040721394773 0.32751949425478 0.73469267632034 78.960 > 42 67 Se 0.57465315689103 0.17802704527267 0.85272810244872 78.960 > 43 68 Se 0.41959278605227 0.67248050574522 0.73469267632034 78.960 > 44 69 Se 0.42534684310897 0.82197295472733 0.85272810244872 78.960 > 45 70 Se 0.82751949425478 0.91959278605227 0.76530732367966 78.960 > 46 71 Se 0.17267051927583 0.42483254683464 0.81753542236593 78.960 > 47 72 Se 0.82732948072417 0.57516745316536 0.81753542236593 78.960 > 48 73 Se 0.67267051927583 0.57516745316536 0.93246457763407 78.960 > 49 74 Se 0.07465315689103 0.82197295472733 0.89727189755128 78.960 > 50 75 Se 0.58040721394773 0.17248050574522 0.51530732367966 78.960 > 51 76 Se 0.92534684310897 0.17802704527267 0.89727189755128 78.960 > 52 77 Se 0.41959278605227 0.82751949425478 0.51530732367966 78.960 > 53 78 Se 0.67248050574522 0.91959278605227 0.98469267632034 78.960 > 54 79 Se 0.32732948072417 0.42483254683464 0.93246457763407 78.960 > 55 80 Se 0.32751949425478 0.08040721394773 0.98469267632034 78.960 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.1380769 0.0000000 0.0000000 0.0000000 11.1380769 0.0000000 0.0000000 0.0000000 10.6588637 -------------------------- Born effective charges -------------------------- 1 Nd 4.1911703 -0.2670429 -0.0039886 -0.2810381 3.9367978 0.0766224 0.0411477 0.1133153 3.7567532 2 Nd 4.1911703 -0.2670429 0.0039886 -0.2810381 3.9367978 -0.0766224 -0.0411477 -0.1133153 3.7567532 3 Nd 3.7702311 0.1704470 -0.0000000 -0.3269042 4.1341664 -0.0000000 0.0000000 0.0000000 4.3923985 4 Nd 4.6632975 -0.0000000 -0.0000000 0.0000000 4.4167849 -0.8218250 0.0000000 -0.5173892 4.1004504 5 Nd 3.7702311 -0.1704470 -0.0000000 0.3269042 4.1341664 -0.0000000 0.0000000 0.0000000 4.3923985 6 Nd 4.1911703 0.2670429 -0.0039886 0.2810381 3.9367978 -0.0766224 0.0411477 -0.1133153 3.7567532 7 Nd 4.6632975 -0.0000000 -0.0000000 0.0000000 4.4167849 0.8218250 0.0000000 0.5173892 4.1004504 8 Nd 4.1911703 0.2670429 0.0039886 0.2810381 3.9367978 0.0766224 -0.0411477 0.1133153 3.7567532 9 Nd 3.9367978 -0.2810381 0.0766224 -0.2670429 4.1911703 -0.0039886 0.1133153 0.0411477 3.7567532 10 Nd 4.1341664 -0.3269042 -0.0000000 0.1704470 3.7702311 -0.0000000 0.0000000 0.0000000 4.3923985 11 Nd 4.4167849 -0.0000000 -0.8218250 0.0000000 4.6632975 -0.0000000 -0.5173892 0.0000000 4.1004504 12 Nd 4.4167849 -0.0000000 0.8218250 0.0000000 4.6632975 -0.0000000 0.5173892 0.0000000 4.1004504 13 Nd 3.9367978 -0.2810381 -0.0766224 -0.2670429 4.1911703 0.0039886 -0.1133153 -0.0411477 3.7567532 14 Nd 4.1341664 0.3269042 -0.0000000 -0.1704470 3.7702311 -0.0000000 0.0000000 0.0000000 4.3923985 15 Nd 3.9367978 0.2810381 -0.0766224 0.2670429 4.1911703 -0.0039886 -0.1133153 0.0411477 3.7567532 16 Nd 3.9367978 0.2810381 0.0766224 0.2670429 4.1911703 0.0039886 0.1133153 -0.0411477 3.7567532 17 Se -2.8986082 0.2450857 0.2862363 0.3127169 -3.0582736 0.2185422 0.2992083 0.4750371 -2.1002167 18 Se -2.7924435 -0.1396802 -0.2012304 -0.2704133 -2.8895181 -0.0948270 -0.3164918 -0.1324961 -2.7205934 19 Se -2.7924435 0.1396802 0.2012304 0.2704133 -2.8895181 -0.0948270 0.3164918 -0.1324961 -2.7205934 20 Se -2.7924435 -0.1396802 0.2012304 -0.2704133 -2.8895181 0.0948270 0.3164918 0.1324961 -2.7205934 21 Se -2.7924435 0.1396802 -0.2012304 0.2704133 -2.8895181 0.0948270 -0.3164918 0.1324961 -2.7205934 22 Se -2.8986082 -0.2450857 -0.2862363 -0.3127169 -3.0582736 0.2185422 -0.2992083 0.4750371 -2.1002167 23 Se -2.8986082 0.2450857 -0.2862363 0.3127169 -3.0582736 -0.2185422 -0.2992083 -0.4750371 -2.1002167 24 Se -2.8986082 -0.2450857 0.2862363 -0.3127169 -3.0582736 -0.2185422 0.2992083 -0.4750371 -2.1002167 25 Se -1.6289540 -0.0436734 -0.4926788 -0.3140782 -3.3524106 0.2533972 -0.4409168 0.4160984 -3.1823676 26 Se -3.3524106 0.3140782 -0.2533972 0.0436734 -1.6289540 -0.4926788 -0.4160984 -0.4409168 -3.1823676 27 Se -3.0582736 0.3127169 0.2185422 0.2450857 -2.8986082 0.2862363 0.4750371 0.2992083 -2.1002167 28 Se -3.3524106 0.3140782 0.2533972 0.0436734 -1.6289540 0.4926788 0.4160984 0.4409168 -3.1823676 29 Se -3.0582736 0.3127169 -0.2185422 0.2450857 -2.8986082 -0.2862363 -0.4750371 -0.2992083 -2.1002167 30 Se -1.6289540 -0.0436734 0.4926788 -0.3140782 -3.3524106 -0.2533972 0.4409168 -0.4160984 -3.1823676 31 Se -2.8895181 -0.2704133 0.0948270 -0.1396802 -2.7924435 0.2012304 0.1324961 0.3164918 -2.7205934 32 Se -2.8895181 -0.2704133 -0.0948270 -0.1396802 -2.7924435 -0.2012304 -0.1324961 -0.3164918 -2.7205934 33 Se -2.8895181 0.2704133 -0.0948270 0.1396802 -2.7924435 0.2012304 -0.1324961 0.3164918 -2.7205934 34 Se -3.0582736 -0.3127169 -0.2185422 -0.2450857 -2.8986082 0.2862363 -0.4750371 0.2992083 -2.1002167 35 Se -3.3524106 -0.3140782 0.2533972 -0.0436734 -1.6289540 -0.4926788 0.4160984 -0.4409168 -3.1823676 36 Se -3.0582736 -0.3127169 0.2185422 -0.2450857 -2.8986082 -0.2862363 0.4750371 -0.2992083 -2.1002167 37 Se -3.3524106 -0.3140782 -0.2533972 -0.0436734 -1.6289540 0.4926788 -0.4160984 0.4409168 -3.1823676 38 Se -1.6289540 0.0436734 0.4926788 0.3140782 -3.3524106 0.2533972 0.4409168 0.4160984 -3.1823676 39 Se -2.8895181 0.2704133 0.0948270 0.1396802 -2.7924435 -0.2012304 0.1324961 -0.3164918 -2.7205934 40 Se -1.6289540 0.0436734 -0.4926788 0.3140782 -3.3524106 -0.2533972 -0.4409168 -0.4160984 -3.1823676 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] 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: 0.41, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.584 ( -0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.046 ( -0.000 -0.000 0.000) 0.000 2.049 ( 0.000 -0.000 0.000) 0.000 2.049 ( 0.000 -0.000 0.000) 0.000 2.116 ( -0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.329 ( -0.000 -0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.398 ( -0.000 0.000 0.000) 0.000 2.415 ( -0.000 -0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.544 ( -0.000 -0.000 0.000) 0.000 2.586 ( 0.000 -0.000 0.000) 0.000 2.586 ( 0.000 -0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.795 ( -0.000 -0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.961 ( -0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.038 ( -0.000 -0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.266 ( -0.000 0.000 0.000) 0.000 3.275 ( 0.000 -0.000 0.000) 0.000 3.275 ( -0.000 0.000 0.000) 0.000 3.362 ( -0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.558 ( -0.000 -0.000 0.000) 0.000 3.602 ( -0.000 -0.000 0.000) 0.000 3.672 ( 0.000 -0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.891 ( -0.000 0.000 0.000) 0.000 3.978 ( -0.000 -0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 -0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.092 ( -0.000 -0.000 0.000) 0.000 4.172 ( -0.000 -0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 -0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.269 ( -0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.344 ( -0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 -0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.586 ( -0.000 -0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 -0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.798 ( -0.000 -0.000 0.000) 0.000 4.798 ( -0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 4.980 ( -0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.087 ( -0.000 -0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.130 ( -0.000 -0.000 0.000) 0.000 5.162 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 -0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.345 ( -0.000 -0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.541 ( 0.000 0.000 0.000) 0.000 5.620 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -0.000 0.000 -0.000) 0.000 1.153 ( 0.000 -0.000 0.000) 0.000 1.283 ( 0.000 -0.000 0.000) 0.000 1.363 ( 0.000 -0.000 0.000) 0.000 1.450 ( 0.000 -0.000 0.000) 0.000 1.564 ( 0.000 -0.000 0.000) 0.000 1.797 ( 0.000 -0.000 0.000) 0.000 1.888 ( 0.000 -0.000 0.000) 0.000 1.960 ( -0.000 -0.000 0.000) 0.000 1.964 ( 0.000 0.000 -0.000) 0.000 2.076 ( -0.000 0.000 -0.000) 0.000 2.081 ( 0.000 -0.000 0.000) 0.000 2.157 ( -0.000 0.000 -0.000) 0.000 2.200 ( 0.000 -0.000 0.000) 0.000 2.205 ( 0.000 0.000 -0.000) 0.000 2.257 ( 0.000 -0.000 0.000) 0.000 2.298 ( 0.000 0.000 -0.000) 0.000 2.373 ( -0.000 0.000 -0.000) 0.000 2.386 ( 0.000 -0.000 0.000) 0.000 2.433 ( 0.000 -0.000 0.000) 0.000 2.482 ( 0.000 -0.000 0.000) 0.000 2.486 ( 0.000 -0.000 0.000) 0.000 2.494 ( 0.000 0.000 -0.000) 0.000 2.559 ( 0.000 -0.000 0.000) 0.000 2.605 ( 0.000 -0.000 0.000) 0.000 2.635 ( 0.000 -0.000 0.000) 0.000 2.651 ( 0.000 0.000 -0.000) 0.000 2.675 ( 0.000 0.000 -0.000) 0.000 2.686 ( 0.000 -0.000 0.000) 0.000 2.767 ( 0.000 0.000 -0.000) 0.000 2.777 ( -0.000 -0.000 0.000) 0.000 2.820 ( 0.000 -0.000 0.000) 0.000 2.833 ( 0.000 -0.000 0.000) 0.000 2.848 ( 0.000 -0.000 0.000) 0.000 2.968 ( 3.494 0.000 -3.717) 5.102 2.968 ( -3.494 -0.000 3.717) 5.102 3.000 ( 0.000 -0.000 0.000) 0.000 3.047 ( 0.000 -0.000 0.000) 0.000 3.064 ( 0.000 -0.000 0.000) 0.000 3.120 ( 0.000 -0.000 0.000) 0.000 3.136 ( 0.000 -0.000 0.000) 0.000 3.149 ( 0.000 -0.000 0.000) 0.000 3.206 ( -0.000 -0.000 0.000) 0.000 3.228 ( 0.000 -0.000 0.000) 0.000 3.238 ( 0.000 -0.000 0.000) 0.000 3.296 ( 0.000 -0.000 0.000) 0.000 3.340 ( -0.000 -0.000 0.000) 0.000 3.344 ( 0.000 0.000 -0.000) 0.000 3.405 ( 0.000 -0.000 0.000) 0.000 3.461 ( 0.000 -0.000 0.000) 0.000 3.478 ( 0.000 -0.000 0.000) 0.000 3.529 ( 0.000 -0.000 0.000) 0.000 3.573 ( 0.000 -0.000 0.000) 0.000 3.577 ( -0.000 0.000 -0.000) 0.000 3.609 ( 0.000 -0.000 0.000) 0.000 3.658 ( 0.000 -0.000 0.000) 0.000 3.673 ( 0.000 0.000 -0.000) 0.000 3.691 ( 0.000 -0.000 0.000) 0.000 3.706 ( 0.000 -0.000 0.000) 0.000 3.746 ( 0.000 -0.000 0.000) 0.000 3.796 ( 0.000 -0.000 0.000) 0.000 3.824 ( 0.000 0.000 -0.000) 0.000 3.827 ( -0.000 -0.000 0.000) 0.000 3.891 ( 0.000 -0.000 0.000) 0.000 3.956 ( 0.000 -0.000 0.000) 0.000 3.980 ( 0.000 0.000 -0.000) 0.000 4.064 ( 0.000 -0.000 0.000) 0.000 4.066 ( 0.000 -0.000 0.000) 0.000 4.124 ( 0.000 -0.000 0.000) 0.000 4.175 ( 0.000 -0.000 0.000) 0.000 4.199 ( 0.000 -0.000 0.000) 0.000 4.208 ( -0.000 0.000 -0.000) 0.000 4.219 ( 0.000 0.000 -0.000) 0.000 4.293 ( 0.000 -0.000 0.000) 0.000 4.302 ( 0.000 -0.000 0.000) 0.000 4.315 ( 0.000 -0.000 0.000) 0.000 4.363 ( 0.000 -0.000 0.000) 0.000 4.370 ( 0.000 0.000 -0.000) 0.000 4.411 ( 0.000 -0.000 0.000) 0.000 4.423 ( -0.000 0.000 -0.000) 0.000 4.450 ( -0.000 -0.000 0.000) 0.000 4.460 ( 0.000 0.000 -0.000) 0.000 4.504 ( 0.000 -0.000 0.000) 0.000 4.518 ( -0.000 0.000 -0.000) 0.000 4.524 ( 0.000 -0.000 0.000) 0.000 4.564 ( 0.000 -0.000 0.000) 0.000 4.635 ( 0.000 0.000 -0.000) 0.000 4.668 ( 0.000 -0.000 0.000) 0.000 4.718 ( 0.000 0.000 -0.000) 0.000 4.742 ( 0.000 -0.000 0.000) 0.000 4.798 ( 0.000 -0.000 0.000) 0.000 4.893 ( 0.000 -0.000 0.000) 0.000 4.943 ( 0.000 -0.000 0.000) 0.000 4.952 ( 0.000 0.000 -0.000) 0.000 4.976 ( 0.000 -0.000 0.000) 0.000 5.005 ( 0.000 0.000 -0.000) 0.000 5.016 ( 0.000 -0.000 0.000) 0.000 5.051 ( 0.000 -0.000 0.000) 0.000 5.088 ( 0.000 -0.000 0.000) 0.000 5.103 ( -0.000 -0.000 0.000) 0.000 5.124 ( 0.000 0.000 -0.000) 0.000 5.134 ( 0.000 -0.000 0.000) 0.000 5.163 ( 0.000 -0.000 0.000) 0.000 5.211 ( 0.000 0.000 -0.000) 0.000 5.249 ( 0.000 -0.000 0.000) 0.000 5.263 ( 0.000 0.000 0.000) 0.000 5.297 ( -0.000 -0.000 0.000) 0.000 5.312 ( 0.000 -0.000 0.000) 0.000 5.364 ( 0.000 -0.000 0.000) 0.000 5.424 ( 0.000 -0.000 0.000) 0.000 5.453 ( -0.000 0.000 -0.000) 0.000 5.487 ( 0.000 -0.000 0.000) 0.000 5.519 ( 0.000 -0.000 0.000) 0.000 5.569 ( 0.000 -0.000 0.000) 0.000 5.598 ( 0.000 -0.000 0.000) 0.000 5.656 ( 0.000 -0.000 0.000) 0.000 5.699 ( 0.000 -0.000 0.000) 0.000 5.703 ( -0.000 -0.000 -0.000) 0.000 5.834 ( 0.000 -0.000 0.000) 0.000 5.848 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 14.735 14.735 0.000) 20.838 0.602 ( 15.546 15.546 0.000) 21.986 0.988 ( 24.538 24.538 0.000) 34.702 1.531 ( 0.399 0.399 0.000) 0.564 1.593 ( 3.667 3.667 0.000) 5.186 1.635 ( 3.599 3.599 0.000) 5.090 1.662 ( 4.326 4.326 0.000) 6.117 1.860 ( -4.145 -4.145 0.000) 5.862 1.917 ( -3.289 -3.289 0.000) 4.651 1.937 ( -3.066 -3.066 0.000) 4.336 2.011 ( -1.338 -1.338 0.000) 1.892 2.033 ( -3.511 -3.511 0.000) 4.966 2.119 ( 3.114 3.114 0.000) 4.404 2.176 ( 0.313 0.313 0.000) 0.442 2.201 ( -3.123 -3.123 0.000) 4.416 2.279 ( -2.122 -2.122 0.000) 3.001 2.313 ( -0.999 -0.999 0.000) 1.413 2.355 ( -0.223 -0.223 0.000) 0.315 2.363 ( -0.531 -0.531 0.000) 0.751 2.372 ( -2.264 -2.264 0.000) 3.202 2.398 ( 4.134 4.134 0.000) 5.846 2.488 ( 1.215 1.215 0.000) 1.718 2.539 ( 3.180 3.180 0.000) 4.498 2.555 ( 2.805 2.805 0.000) 3.966 2.555 ( 1.622 1.622 0.000) 2.294 2.623 ( 1.800 1.800 0.000) 2.545 2.690 ( 3.935 3.935 0.000) 5.565 2.716 ( 3.013 3.013 0.000) 4.262 2.723 ( 1.855 1.855 0.000) 2.623 2.756 ( -0.146 -0.146 0.000) 0.206 2.793 ( 0.267 0.267 0.000) 0.378 2.849 ( 2.415 2.415 0.000) 3.416 2.855 ( -1.317 -1.317 0.000) 1.863 2.904 ( 0.427 0.427 0.000) 0.604 2.975 ( 1.495 1.495 0.000) 2.114 2.982 ( 0.116 0.116 0.000) 0.163 3.011 ( -0.032 -0.032 0.000) 0.045 3.043 ( 0.467 0.467 0.000) 0.660 3.052 ( -0.482 -0.482 0.000) 0.682 3.055 ( 0.676 0.676 0.000) 0.956 3.147 ( 1.140 1.140 0.000) 1.613 3.190 ( 0.459 0.459 0.000) 0.650 3.225 ( -0.749 -0.749 0.000) 1.059 3.232 ( -1.500 -1.500 0.000) 2.121 3.264 ( -1.377 -1.377 0.000) 1.947 3.290 ( 1.187 1.187 0.000) 1.679 3.363 ( 0.640 0.640 0.000) 0.905 3.370 ( -0.643 -0.643 0.000) 0.910 3.417 ( -2.382 -2.382 0.000) 3.368 3.483 ( -2.161 -2.161 0.000) 3.056 3.499 ( 1.144 1.144 0.000) 1.618 3.527 ( -1.755 -1.755 0.000) 2.482 3.541 ( -0.024 -0.024 0.000) 0.034 3.627 ( 0.786 0.786 0.000) 1.112 3.628 ( -1.700 -1.700 0.000) 2.404 3.677 ( -3.509 -3.509 0.000) 4.962 3.712 ( -1.565 -1.565 0.000) 2.213 3.727 ( -0.125 -0.125 0.000) 0.177 3.786 ( -1.033 -1.033 0.000) 1.461 3.813 ( 0.326 0.326 0.000) 0.461 3.889 ( -1.178 -1.178 0.000) 1.666 3.896 ( -4.153 -4.153 0.000) 5.874 3.930 ( -1.102 -1.102 0.000) 1.558 3.965 ( -2.896 -2.896 0.000) 4.096 4.006 ( -2.603 -2.603 0.000) 3.681 4.026 ( -2.487 -2.487 0.000) 3.517 4.045 ( -3.527 -3.527 0.000) 4.988 4.104 ( -2.738 -2.738 0.000) 3.872 4.142 ( -2.155 -2.155 0.000) 3.047 4.157 ( -3.883 -3.883 0.000) 5.492 4.167 ( -2.892 -2.892 0.000) 4.089 4.213 ( -4.713 -4.713 0.000) 6.665 4.214 ( -1.932 -1.932 0.000) 2.733 4.243 ( -2.970 -2.970 0.000) 4.200 4.271 ( -4.295 -4.295 0.000) 6.074 4.282 ( -1.964 -1.964 0.000) 2.777 4.360 ( -1.262 -1.262 0.000) 1.785 4.368 ( -0.902 -0.902 0.000) 1.275 4.391 ( 0.383 0.383 0.000) 0.541 4.400 ( -0.431 -0.431 0.000) 0.609 4.447 ( -1.908 -1.908 0.000) 2.699 4.518 ( -0.017 -0.017 0.000) 0.024 4.527 ( -0.876 -0.876 0.000) 1.238 4.581 ( 2.121 2.121 0.000) 3.000 4.602 ( 3.657 3.657 0.000) 5.171 4.609 ( -3.800 -3.800 0.000) 5.373 4.632 ( -0.033 -0.033 0.000) 0.047 4.646 ( 1.148 1.148 0.000) 1.623 4.747 ( 1.502 1.502 0.000) 2.125 4.753 ( 2.445 2.445 0.000) 3.458 4.774 ( 2.662 2.662 0.000) 3.764 4.841 ( 2.296 2.296 0.000) 3.247 4.855 ( 4.621 4.621 0.000) 6.535 4.890 ( -0.187 -0.187 0.000) 0.264 4.939 ( 1.749 1.749 0.000) 2.474 4.988 ( 0.786 0.786 0.000) 1.111 4.998 ( 3.064 3.064 0.000) 4.333 5.024 ( 3.286 3.286 0.000) 4.648 5.055 ( 0.102 0.102 0.000) 0.144 5.058 ( 1.853 1.853 0.000) 2.621 5.163 ( 0.986 0.986 0.000) 1.394 5.163 ( 1.597 1.597 0.000) 2.258 5.188 ( 2.057 2.057 0.000) 2.909 5.207 ( -0.412 -0.412 0.000) 0.583 5.229 ( 3.005 3.005 0.000) 4.250 5.293 ( 1.151 1.151 0.000) 1.628 5.327 ( -0.809 -0.809 0.000) 1.145 5.346 ( -1.361 -1.361 0.000) 1.925 5.352 ( 0.364 0.364 0.000) 0.515 5.367 ( 1.173 1.173 0.000) 1.659 5.478 ( 2.051 2.051 0.000) 2.901 5.484 ( -0.238 -0.238 0.000) 0.337 5.508 ( 0.272 0.272 0.000) 0.385 5.520 ( 0.372 0.372 0.000) 0.527 5.528 ( 0.444 0.444 0.000) 0.628 5.549 ( 1.495 1.495 0.000) 2.114 5.616 ( -0.328 -0.328 0.000) 0.463 5.745 ( -1.128 -1.128 0.000) 1.595 5.912 ( -3.868 -3.868 0.000) 5.470 6.012 ( -3.973 -3.973 0.000) 5.619 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -13.157 11.340 -8.359) 19.276 1.012 ( -14.837 8.374 -10.103) 19.807 1.382 ( -1.213 5.719 8.504) 10.320 1.462 ( -6.420 4.690 9.054) 12.049 1.588 ( 2.772 4.230 5.169) 7.232 1.608 ( 6.596 5.346 3.287) 9.105 1.724 ( -13.940 6.880 -8.333) 17.638 1.848 ( 1.010 -0.990 -3.703) 3.964 1.886 ( -2.434 -2.243 -1.736) 3.737 1.918 ( -1.244 -3.935 -3.084) 5.152 2.039 ( 2.826 0.499 -5.481) 6.187 2.109 ( -0.737 -0.279 -4.915) 4.977 2.131 ( 1.477 -3.874 0.249) 4.154 2.171 ( 0.246 -1.980 0.211) 2.006 2.213 ( 0.051 -1.631 -2.665) 3.125 2.244 ( 0.985 -2.201 0.701) 2.511 2.294 ( 1.818 -1.400 2.112) 3.119 2.318 ( -0.285 -1.918 1.725) 2.595 2.368 ( -3.659 -0.560 -1.943) 4.180 2.418 ( -0.997 3.089 -1.397) 3.534 2.479 ( -2.143 1.941 0.035) 2.891 2.504 ( -0.478 0.656 -0.837) 1.166 2.531 ( -0.961 2.020 6.350) 6.732 2.583 ( -2.069 2.905 2.752) 4.505 2.604 ( -4.069 2.933 3.106) 5.900 2.625 ( -0.031 3.498 1.835) 3.950 2.638 ( -2.992 1.317 3.805) 5.016 2.684 ( -1.496 1.338 2.973) 3.586 2.705 ( 0.415 1.020 4.108) 4.254 2.736 ( -2.895 2.151 5.497) 6.574 2.783 ( -2.488 2.365 1.260) 3.656 2.825 ( -2.462 -0.417 2.279) 3.381 2.875 ( 0.346 2.458 -2.130) 3.271 2.911 ( -2.668 2.884 0.628) 3.979 2.957 ( -1.116 0.188 0.075) 1.134 2.993 ( 2.630 1.405 -0.150) 2.985 3.016 ( 0.065 0.471 -0.918) 1.034 3.050 ( 0.737 0.658 -0.302) 1.033 3.075 ( 0.918 -0.732 0.591) 1.314 3.092 ( 0.003 -1.307 -0.159) 1.317 3.119 ( 3.572 0.436 -1.949) 4.093 3.153 ( 1.154 0.857 -0.562) 1.544 3.221 ( 0.887 0.246 -0.679) 1.144 3.240 ( -0.283 0.016 0.913) 0.956 3.262 ( -0.325 0.223 0.240) 0.462 3.310 ( 2.022 -1.405 0.054) 2.462 3.337 ( -1.587 0.610 0.685) 1.833 3.385 ( -0.091 -0.975 -0.152) 0.991 3.413 ( 2.553 0.419 -1.608) 3.046 3.449 ( 1.752 -1.628 -0.916) 2.561 3.477 ( 1.909 -0.911 -0.313) 2.139 3.509 ( -0.877 -2.668 -0.387) 2.835 3.551 ( -0.432 -0.388 -0.438) 0.727 3.593 ( 1.427 0.083 0.006) 1.429 3.622 ( 0.644 0.263 0.244) 0.737 3.657 ( 1.891 -1.034 -0.541) 2.222 3.680 ( 1.728 -2.344 -0.971) 3.069 3.733 ( 1.560 0.911 -0.348) 1.840 3.758 ( 3.478 1.126 -0.695) 3.721 3.794 ( 0.660 -0.477 0.996) 1.286 3.808 ( 3.944 1.078 -1.515) 4.360 3.835 ( 2.985 0.416 -0.664) 3.086 3.895 ( 2.857 -0.720 -0.156) 2.951 3.916 ( 2.671 -2.922 -0.120) 3.960 3.940 ( 2.226 -2.956 -1.195) 3.889 3.978 ( 1.986 -3.270 -0.580) 3.870 4.023 ( 1.364 -4.659 -1.192) 4.999 4.042 ( 4.633 -2.593 0.497) 5.333 4.067 ( 2.278 -5.895 0.038) 6.320 4.111 ( 2.180 -4.986 1.434) 5.628 4.141 ( 0.827 -5.718 -0.589) 5.808 4.169 ( 0.839 -7.893 -0.659) 7.965 4.185 ( 1.175 -5.570 -1.140) 5.805 4.221 ( 1.081 -4.036 0.469) 4.204 4.253 ( -0.147 -4.676 -1.503) 4.914 4.275 ( 0.029 -4.022 -1.344) 4.241 4.328 ( 0.991 -0.196 0.667) 1.210 4.369 ( -0.077 0.698 0.278) 0.755 4.387 ( 0.461 0.118 2.187) 2.238 4.404 ( -0.012 -0.700 3.275) 3.349 4.428 ( -1.210 0.511 -0.731) 1.503 4.435 ( -0.741 -0.441 -0.159) 0.877 4.481 ( -0.543 -0.716 -0.230) 0.927 4.540 ( 1.545 1.916 1.275) 2.772 4.576 ( 0.764 0.610 1.241) 1.580 4.605 ( 2.062 2.617 0.544) 3.376 4.634 ( -2.083 -0.284 3.525) 4.104 4.682 ( -0.223 -1.106 -1.908) 2.217 4.761 ( -1.447 3.087 0.563) 3.455 4.811 ( -0.693 4.561 -0.100) 4.614 4.821 ( -2.563 3.126 -1.478) 4.304 4.890 ( -2.481 1.604 0.219) 2.963 4.917 ( -2.684 1.135 -1.457) 3.258 4.937 ( -1.972 2.728 1.529) 3.697 4.958 ( -3.711 2.238 1.839) 4.708 4.999 ( -0.733 1.108 1.897) 2.316 5.020 ( -1.514 1.553 1.452) 2.610 5.044 ( -2.104 1.737 2.323) 3.583 5.091 ( -0.782 2.592 -1.506) 3.098 5.103 ( -1.301 2.445 -1.704) 3.252 5.152 ( 0.316 2.295 0.412) 2.353 5.175 ( 0.262 0.963 -0.732) 1.238 5.200 ( 0.673 0.670 0.078) 0.953 5.233 ( -1.578 -0.248 0.988) 1.879 5.270 ( 2.657 1.697 -1.033) 3.318 5.301 ( -0.476 1.449 -0.850) 1.746 5.313 ( -0.009 -0.279 -0.380) 0.471 5.334 ( 0.891 0.407 -0.498) 1.099 5.371 ( 1.344 1.451 -0.846) 2.151 5.407 ( -1.435 0.856 -1.326) 2.134 5.448 ( -0.772 0.180 1.782) 1.951 5.482 ( -1.325 0.466 1.047) 1.752 5.521 ( -0.080 -0.282 -0.820) 0.871 5.552 ( -0.153 -0.024 -0.482) 0.506 5.583 ( -2.687 0.817 -0.839) 2.931 5.608 ( -1.505 1.320 -1.249) 2.360 5.622 ( -1.688 -1.050 -0.665) 2.096 5.724 ( -2.748 -2.124 1.293) 3.706 5.819 ( 6.263 -2.840 -0.210) 6.880 5.907 ( 5.111 -4.070 1.591) 6.725 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 13.528 13.528 0.000) 19.131 1.166 ( 13.901 13.901 0.000) 19.660 1.562 ( 1.191 1.191 0.000) 1.684 1.584 ( 1.798 1.798 0.000) 2.542 1.731 ( -1.475 -1.475 0.000) 2.086 1.762 ( 1.026 1.026 0.000) 1.452 1.793 ( -0.528 -0.528 0.000) 0.747 1.864 ( 2.560 2.560 0.000) 3.621 1.867 ( 1.520 1.520 0.000) 2.150 1.889 ( 8.969 8.969 0.000) 12.684 1.963 ( 0.296 0.296 0.000) 0.419 2.004 ( 3.680 3.680 0.000) 5.204 2.021 ( -7.444 -7.444 0.000) 10.527 2.094 ( -1.614 -1.614 0.000) 2.283 2.108 ( -3.040 -3.040 0.000) 4.299 2.207 ( -2.067 -2.067 0.000) 2.924 2.272 ( -0.752 -0.752 0.000) 1.063 2.332 ( -0.873 -0.873 0.000) 1.234 2.357 ( 5.090 5.090 0.000) 7.198 2.480 ( 4.469 4.469 0.000) 6.320 2.528 ( 1.237 1.237 0.000) 1.749 2.547 ( 2.454 2.454 0.000) 3.470 2.571 ( -0.418 -0.418 0.000) 0.592 2.656 ( -0.460 -0.460 0.000) 0.651 2.668 ( 2.797 2.797 0.000) 3.955 2.677 ( -0.451 -0.451 0.000) 0.637 2.718 ( -0.059 -0.059 0.000) 0.083 2.747 ( 0.703 0.703 0.000) 0.995 2.776 ( -0.195 -0.195 0.000) 0.276 2.809 ( 0.314 0.314 0.000) 0.444 2.843 ( 3.601 3.601 0.000) 5.093 2.872 ( 2.444 2.444 0.000) 3.456 2.903 ( -0.341 -0.341 0.000) 0.482 2.922 ( -2.764 -2.764 0.000) 3.908 2.973 ( 2.951 2.951 0.000) 4.173 3.026 ( -0.570 -0.570 0.000) 0.806 3.036 ( 0.455 0.455 0.000) 0.643 3.071 ( 2.404 2.404 0.000) 3.399 3.094 ( 2.858 2.858 0.000) 4.043 3.097 ( 1.192 1.192 0.000) 1.686 3.131 ( -1.492 -1.492 0.000) 2.111 3.159 ( 0.470 0.470 0.000) 0.664 3.199 ( -0.865 -0.865 0.000) 1.224 3.216 ( -1.519 -1.519 0.000) 2.148 3.250 ( -0.324 -0.324 0.000) 0.459 3.289 ( -1.291 -1.291 0.000) 1.826 3.363 ( -0.016 -0.016 0.000) 0.022 3.363 ( -1.059 -1.059 0.000) 1.497 3.377 ( -1.205 -1.205 0.000) 1.705 3.408 ( 1.426 1.426 0.000) 2.017 3.443 ( 0.810 0.810 0.000) 1.145 3.508 ( -1.825 -1.825 0.000) 2.582 3.528 ( -0.407 -0.407 0.000) 0.576 3.555 ( -2.455 -2.455 0.000) 3.472 3.602 ( -2.419 -2.419 0.000) 3.421 3.649 ( 1.958 1.958 0.000) 2.769 3.691 ( -1.320 -1.320 0.000) 1.866 3.713 ( -0.729 -0.729 0.000) 1.030 3.744 ( -2.048 -2.048 0.000) 2.897 3.774 ( -2.462 -2.462 0.000) 3.481 3.780 ( -0.568 -0.568 0.000) 0.803 3.802 ( -2.548 -2.548 0.000) 3.604 3.865 ( -2.143 -2.143 0.000) 3.031 3.867 ( -0.703 -0.703 0.000) 0.995 3.891 ( -2.606 -2.606 0.000) 3.685 3.929 ( -5.170 -5.170 0.000) 7.312 3.946 ( -3.850 -3.850 0.000) 5.444 3.947 ( -3.123 -3.123 0.000) 4.417 3.964 ( -4.912 -4.912 0.000) 6.947 3.995 ( -4.034 -4.034 0.000) 5.705 4.006 ( -3.515 -3.515 0.000) 4.971 4.062 ( -0.546 -0.546 0.000) 0.772 4.087 ( -1.649 -1.649 0.000) 2.332 4.177 ( -1.693 -1.693 0.000) 2.394 4.206 ( -0.525 -0.525 0.000) 0.742 4.235 ( -0.340 -0.340 0.000) 0.481 4.285 ( -1.971 -1.971 0.000) 2.787 4.355 ( -2.525 -2.525 0.000) 3.571 4.396 ( 2.110 2.110 0.000) 2.984 4.443 ( 1.746 1.746 0.000) 2.470 4.449 ( 1.588 1.588 0.000) 2.246 4.480 ( -1.466 -1.466 0.000) 2.073 4.502 ( -0.182 -0.182 0.000) 0.257 4.527 ( 0.145 0.145 0.000) 0.204 4.580 ( -2.331 -2.331 0.000) 3.296 4.619 ( -0.920 -0.920 0.000) 1.302 4.642 ( -0.434 -0.434 0.000) 0.614 4.710 ( -2.355 -2.355 0.000) 3.330 4.806 ( 4.214 4.214 0.000) 5.960 4.844 ( 2.364 2.364 0.000) 3.343 4.881 ( 3.278 3.278 0.000) 4.635 4.909 ( 2.282 2.282 0.000) 3.227 4.925 ( 1.691 1.691 0.000) 2.392 5.013 ( -0.109 -0.109 0.000) 0.155 5.038 ( 2.593 2.593 0.000) 3.667 5.057 ( 1.383 1.383 0.000) 1.956 5.063 ( 3.044 3.044 0.000) 4.305 5.088 ( 1.968 1.968 0.000) 2.783 5.122 ( -0.356 -0.356 0.000) 0.504 5.156 ( 2.756 2.756 0.000) 3.898 5.159 ( 1.931 1.931 0.000) 2.731 5.192 ( 0.093 0.093 0.000) 0.131 5.209 ( -0.570 -0.570 0.000) 0.806 5.212 ( -3.819 -3.819 0.000) 5.401 5.284 ( 0.653 0.653 0.000) 0.924 5.286 ( -0.529 -0.529 0.000) 0.749 5.303 ( 1.964 1.964 0.000) 2.778 5.350 ( 0.386 0.386 0.000) 0.546 5.401 ( 2.343 2.343 0.000) 3.314 5.420 ( 0.524 0.524 0.000) 0.741 5.443 ( -1.914 -1.914 0.000) 2.707 5.511 ( 0.306 0.306 0.000) 0.432 5.512 ( 1.350 1.350 0.000) 1.909 5.543 ( -0.779 -0.779 0.000) 1.102 5.593 ( -0.649 -0.649 0.000) 0.918 5.600 ( 1.583 1.583 0.000) 2.239 5.631 ( 2.403 2.403 0.000) 3.398 5.706 ( -0.361 -0.361 0.000) 0.511 5.753 ( -3.516 -3.516 0.000) 4.972 5.844 ( -4.177 -4.177 0.000) 5.907 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -0.739 -0.739 0.000) 1.045 1.542 ( 0.739 0.739 0.000) 1.045 1.557 ( -4.777 -4.777 0.000) 6.756 1.557 ( 4.777 4.777 0.000) 6.756 1.741 ( -1.933 -1.933 0.000) 2.733 1.741 ( 1.933 1.933 0.000) 2.733 1.771 ( -1.338 -1.338 0.000) 1.892 1.771 ( 1.338 1.338 0.000) 1.892 1.816 ( -4.845 -4.845 0.000) 6.852 1.816 ( 4.845 4.845 0.000) 6.852 1.944 ( -0.933 -0.933 0.000) 1.319 1.944 ( 0.933 0.933 0.000) 1.319 2.050 ( -0.211 -0.211 0.000) 0.298 2.050 ( 0.211 0.211 0.000) 0.298 2.292 ( -3.436 -3.436 0.000) 4.859 2.292 ( 3.436 3.436 0.000) 4.859 2.320 ( -5.347 -5.347 0.000) 7.562 2.320 ( 5.347 5.347 0.000) 7.562 2.463 ( -6.923 -6.923 0.000) 9.790 2.463 ( 6.923 6.923 0.000) 9.790 2.560 ( -0.514 -0.514 0.000) 0.727 2.560 ( 0.514 0.514 0.000) 0.727 2.627 ( -1.409 -1.409 0.000) 1.992 2.627 ( 1.409 1.409 0.000) 1.992 2.675 ( -1.261 -1.261 0.000) 1.783 2.675 ( 1.261 1.261 0.000) 1.783 2.747 ( -0.783 -0.783 0.000) 1.107 2.747 ( 0.783 0.783 0.000) 1.107 2.799 ( -0.227 -0.227 0.000) 0.321 2.799 ( 0.227 0.227 0.000) 0.321 2.873 ( -1.018 -1.018 0.000) 1.440 2.873 ( 1.018 1.018 0.000) 1.440 2.966 ( -2.110 -2.110 0.000) 2.984 2.966 ( 2.110 2.110 0.000) 2.984 3.030 ( -4.382 -4.382 0.000) 6.197 3.030 ( 4.382 4.382 0.000) 6.197 3.062 ( -0.356 -0.356 0.000) 0.503 3.062 ( 0.356 0.356 0.000) 0.503 3.105 ( -0.995 -0.995 0.000) 1.407 3.105 ( 0.995 0.995 0.000) 1.407 3.137 ( -1.421 -1.421 0.000) 2.009 3.137 ( 1.421 1.421 0.000) 2.009 3.218 ( -1.159 -1.159 0.000) 1.639 3.218 ( 1.159 1.159 0.000) 1.639 3.234 ( -0.496 -0.496 0.000) 0.702 3.234 ( 0.496 0.496 0.000) 0.702 3.351 ( -1.841 -1.841 0.000) 2.603 3.351 ( 1.841 1.841 0.000) 2.603 3.364 ( -1.517 -1.517 0.000) 2.146 3.364 ( 1.517 1.517 0.000) 2.146 3.488 ( -1.770 -1.770 0.000) 2.504 3.488 ( 1.770 1.770 0.000) 2.504 3.525 ( -0.658 -0.658 0.000) 0.930 3.525 ( 0.658 0.658 0.000) 0.930 3.611 ( -0.751 -0.751 0.000) 1.062 3.611 ( 0.751 0.751 0.000) 1.062 3.651 ( -1.658 -1.658 0.000) 2.344 3.651 ( 1.658 1.658 0.000) 2.344 3.749 ( -1.662 -1.662 0.000) 2.351 3.749 ( 1.662 1.662 0.000) 2.351 3.762 ( -1.436 -1.436 0.000) 2.030 3.762 ( 1.436 1.436 0.000) 2.030 3.786 ( -0.606 -0.606 0.000) 0.858 3.786 ( 0.606 0.606 0.000) 0.858 3.829 ( -0.184 -0.184 0.000) 0.260 3.829 ( 0.184 0.184 0.000) 0.260 3.849 ( -0.905 -0.905 0.000) 1.280 3.849 ( 0.905 0.905 0.000) 1.280 3.901 ( -1.210 -1.210 0.000) 1.711 3.901 ( 1.210 1.210 0.000) 1.711 4.001 ( -2.032 -2.032 0.000) 2.874 4.001 ( 2.032 2.032 0.000) 2.874 4.147 ( -2.390 -2.390 0.000) 3.379 4.147 ( 2.390 2.390 0.000) 3.379 4.199 ( -1.991 -1.991 0.000) 2.815 4.199 ( 1.991 1.991 0.000) 2.815 4.278 ( -1.376 -1.376 0.000) 1.946 4.278 ( 1.376 1.376 0.000) 1.946 4.442 ( -0.622 -0.622 0.000) 0.880 4.442 ( 0.622 0.622 0.000) 0.880 4.503 ( -2.457 -2.457 0.000) 3.475 4.503 ( 2.457 2.457 0.000) 3.475 4.532 ( -0.653 -0.653 0.000) 0.923 4.532 ( 0.653 0.653 0.000) 0.923 4.558 ( -0.896 -0.896 0.000) 1.267 4.558 ( 0.896 0.896 0.000) 1.267 4.603 ( -1.062 -1.062 0.000) 1.503 4.603 ( 1.062 1.062 0.000) 1.503 4.908 ( -0.452 -0.452 0.000) 0.639 4.908 ( 0.452 0.452 0.000) 0.639 4.956 ( -1.290 -1.290 0.000) 1.825 4.956 ( 1.290 1.290 0.000) 1.825 5.016 ( -2.399 -2.399 0.000) 3.392 5.016 ( 2.399 2.399 0.000) 3.392 5.026 ( -3.732 -3.732 0.000) 5.277 5.026 ( 3.732 3.732 0.000) 5.277 5.134 ( -0.256 -0.256 0.000) 0.362 5.134 ( 0.256 0.256 0.000) 0.362 5.139 ( -0.813 -0.813 0.000) 1.149 5.139 ( 0.813 0.813 0.000) 1.149 5.193 ( -0.139 -0.139 0.000) 0.196 5.193 ( 0.139 0.139 0.000) 0.196 5.231 ( -1.990 -1.990 0.000) 2.814 5.231 ( 1.990 1.990 0.000) 2.814 5.252 ( -1.286 -1.286 0.000) 1.818 5.252 ( 1.286 1.286 0.000) 1.818 5.350 ( -0.156 -0.156 0.000) 0.220 5.350 ( 0.156 0.156 0.000) 0.220 5.427 ( -3.357 -3.357 0.000) 4.748 5.427 ( 3.357 3.357 0.000) 4.748 5.455 ( -0.159 -0.159 0.000) 0.225 5.455 ( 0.159 0.159 0.000) 0.225 5.540 ( -0.203 -0.203 0.000) 0.287 5.540 ( 0.203 0.203 0.000) 0.287 5.600 ( -0.905 -0.905 0.000) 1.280 5.600 ( 0.905 0.905 0.000) 1.280 5.696 ( -0.786 -0.786 0.000) 1.112 5.696 ( 0.786 0.786 0.000) 1.112 5.727 ( -1.860 -1.860 0.000) 2.630 5.727 ( 1.860 1.860 0.000) 2.630 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( -19.443 -0.000 0.000) 19.443 0.404 ( -20.872 -0.000 0.000) 20.872 0.739 ( -38.033 -0.000 0.000) 38.033 1.521 ( 0.277 0.000 -0.000) 0.277 1.547 ( -3.988 -0.000 0.000) 3.988 1.586 ( 0.402 0.000 -0.000) 0.402 1.632 ( -5.393 -0.000 0.000) 5.393 1.923 ( 2.971 0.000 -0.000) 2.971 1.924 ( 6.763 0.000 -0.000) 6.763 1.972 ( 4.904 0.000 -0.000) 4.904 2.022 ( -0.401 -0.000 0.000) 0.401 2.035 ( 6.197 0.000 -0.000) 6.197 2.116 ( -3.592 -0.000 0.000) 3.592 2.192 ( -3.924 -0.000 0.000) 3.924 2.225 ( 2.822 0.000 -0.000) 2.822 2.314 ( -1.103 -0.000 0.000) 1.103 2.315 ( 2.451 0.000 -0.000) 2.451 2.341 ( -2.397 -0.000 0.000) 2.397 2.377 ( -1.755 -0.000 0.000) 1.755 2.390 ( 3.605 0.000 -0.000) 3.605 2.409 ( -1.132 -0.000 0.000) 1.132 2.443 ( -2.863 -0.000 0.000) 2.863 2.483 ( -0.186 -0.000 0.000) 0.186 2.543 ( -1.378 -0.000 0.000) 1.378 2.548 ( -4.544 -0.000 0.000) 4.544 2.615 ( -1.773 -0.000 0.000) 1.773 2.623 ( -2.378 -0.000 0.000) 2.378 2.661 ( -2.798 -0.000 0.000) 2.798 2.709 ( -6.629 -0.000 0.000) 6.629 2.766 ( 3.381 0.000 -0.000) 3.381 2.795 ( -0.370 -0.000 0.000) 0.370 2.808 ( 0.701 0.000 -0.000) 0.701 2.885 ( -1.595 -0.000 0.000) 1.595 2.912 ( -0.805 -0.000 0.000) 0.805 2.939 ( 0.216 0.000 -0.000) 0.216 2.981 ( -0.444 -0.000 0.000) 0.444 2.999 ( 1.553 0.000 -0.000) 1.553 3.039 ( -1.026 -0.000 0.000) 1.026 3.054 ( -1.743 -0.000 0.000) 1.743 3.098 ( 0.679 0.000 -0.000) 0.679 3.098 ( -4.032 -0.000 0.000) 4.032 3.188 ( -0.037 -0.000 0.000) 0.037 3.216 ( 2.693 0.000 -0.000) 2.693 3.222 ( 4.433 0.000 -0.000) 4.433 3.314 ( -1.776 -0.000 0.000) 1.776 3.324 ( -2.336 -0.000 0.000) 2.336 3.332 ( 1.827 0.000 -0.000) 1.827 3.373 ( -0.681 -0.000 0.000) 0.681 3.446 ( 4.161 0.000 -0.000) 4.161 3.465 ( -2.854 -0.000 0.000) 2.854 3.506 ( 1.414 0.000 -0.000) 1.414 3.542 ( 1.618 0.000 -0.000) 1.618 3.542 ( 1.004 0.000 -0.000) 1.004 3.614 ( 0.218 0.000 -0.000) 0.218 3.653 ( 1.171 0.000 -0.000) 1.171 3.695 ( 5.266 0.000 -0.000) 5.266 3.743 ( 1.326 0.000 -0.000) 1.326 3.755 ( 2.378 0.000 -0.000) 2.378 3.793 ( 0.608 0.000 -0.000) 0.608 3.794 ( 0.270 0.000 -0.000) 0.270 3.869 ( 3.337 0.000 -0.000) 3.337 3.916 ( 6.600 0.000 -0.000) 6.600 3.944 ( 2.340 0.000 -0.000) 2.340 4.005 ( 1.516 0.000 -0.000) 1.516 4.042 ( 2.195 0.000 -0.000) 2.195 4.070 ( 2.521 0.000 -0.000) 2.521 4.071 ( 4.330 0.000 -0.000) 4.330 4.146 ( -0.007 -0.000 0.000) 0.007 4.162 ( -1.085 -0.000 0.000) 1.085 4.189 ( 3.042 0.000 -0.000) 3.042 4.198 ( 4.115 0.000 -0.000) 4.115 4.221 ( 0.685 0.000 -0.000) 0.685 4.284 ( 0.106 0.000 -0.000) 0.106 4.309 ( 3.668 0.000 -0.000) 3.668 4.325 ( 3.491 0.000 -0.000) 3.491 4.341 ( -1.866 -0.000 0.000) 1.866 4.371 ( 1.572 0.000 -0.000) 1.572 4.379 ( 2.712 0.000 -0.000) 2.712 4.404 ( -0.467 -0.000 0.000) 0.467 4.421 ( 2.337 0.000 -0.000) 2.337 4.482 ( -1.250 -0.000 0.000) 1.250 4.483 ( 1.843 0.000 -0.000) 1.843 4.530 ( 1.760 0.000 -0.000) 1.760 4.542 ( 0.245 0.000 -0.000) 0.245 4.551 ( 0.204 0.000 -0.000) 0.204 4.621 ( -0.916 -0.000 0.000) 0.916 4.655 ( -1.231 -0.000 0.000) 1.231 4.674 ( 1.813 0.000 -0.000) 1.813 4.711 ( -1.780 -0.000 0.000) 1.780 4.712 ( -3.834 -0.000 0.000) 3.834 4.743 ( -5.765 -0.000 0.000) 5.765 4.820 ( -0.273 -0.000 0.000) 0.273 4.825 ( -2.736 -0.000 0.000) 2.736 4.893 ( -3.400 -0.000 0.000) 3.400 4.896 ( 0.506 0.000 -0.000) 0.506 4.951 ( -2.325 -0.000 0.000) 2.325 4.955 ( -0.402 -0.000 0.000) 0.402 4.998 ( -1.814 -0.000 0.000) 1.814 5.041 ( -0.328 -0.000 0.000) 0.328 5.092 ( -1.032 -0.000 0.000) 1.032 5.107 ( -1.278 -0.000 0.000) 1.278 5.141 ( -2.421 -0.000 0.000) 2.421 5.175 ( -1.064 -0.000 0.000) 1.064 5.186 ( -4.339 -0.000 0.000) 4.339 5.229 ( 0.558 0.000 -0.000) 0.558 5.273 ( -0.567 -0.000 0.000) 0.567 5.323 ( 1.960 0.000 -0.000) 1.960 5.337 ( 0.758 0.000 -0.000) 0.758 5.347 ( -0.614 -0.000 0.000) 0.614 5.395 ( -4.710 -0.000 0.000) 4.710 5.436 ( 0.897 0.000 -0.000) 0.897 5.486 ( -2.107 -0.000 0.000) 2.107 5.504 ( 1.352 0.000 -0.000) 1.352 5.515 ( 0.219 0.000 -0.000) 0.219 5.521 ( -0.746 -0.000 0.000) 0.746 5.544 ( -0.921 -0.000 0.000) 0.921 5.620 ( -0.137 -0.000 0.000) 0.137 5.759 ( 0.548 0.000 -0.000) 0.548 5.951 ( 4.157 0.000 -0.000) 4.157 6.058 ( 3.718 0.000 -0.000) 3.718 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 14.439 -0.000 10.313) 17.744 0.931 ( 16.206 -0.000 11.759) 20.023 1.325 ( 2.189 0.000 -10.457) 10.684 1.418 ( 4.176 0.000 -9.904) 10.748 1.530 ( 3.503 -0.000 0.568) 3.549 1.556 ( -2.206 0.000 -3.175) 3.866 1.650 ( 7.797 -0.000 6.252) 9.994 1.865 ( -4.998 -0.000 4.427) 6.677 1.924 ( 2.722 -0.000 2.622) 3.780 1.949 ( -1.310 -0.000 6.251) 6.387 2.010 ( -1.794 -0.000 3.796) 4.199 2.114 ( 1.765 -0.000 5.286) 5.573 2.181 ( 0.645 0.000 -0.020) 0.645 2.210 ( -0.014 0.000 -2.212) 2.212 2.216 ( 0.144 0.000 -1.836) 1.841 2.252 ( -1.172 0.000 -2.293) 2.575 2.317 ( 1.420 0.000 -3.811) 4.067 2.346 ( -0.105 0.000 -0.488) 0.499 2.374 ( 0.708 -0.000 0.758) 1.037 2.392 ( 1.578 -0.000 3.026) 3.412 2.472 ( 1.980 0.000 -3.986) 4.451 2.501 ( 0.387 -0.000 0.793) 0.882 2.509 ( 1.768 0.000 -0.231) 1.783 2.540 ( 4.992 0.000 -8.112) 9.525 2.561 ( 1.714 0.000 -1.885) 2.548 2.596 ( 0.266 -0.000 0.290) 0.394 2.627 ( 2.703 0.000 -2.552) 3.717 2.664 ( 0.155 0.000 -1.015) 1.027 2.698 ( 0.952 0.000 -8.133) 8.189 2.710 ( 1.420 0.000 -3.027) 3.343 2.765 ( 3.009 -0.000 0.602) 3.068 2.803 ( 2.774 0.000 -1.496) 3.152 2.865 ( 0.832 0.000 -0.427) 0.935 2.882 ( 1.283 0.000 -3.874) 4.081 2.957 ( -2.337 0.000 -0.407) 2.372 2.987 ( -0.586 -0.000 1.940) 2.027 3.010 ( -0.602 -0.000 2.044) 2.131 3.043 ( -1.454 0.000 -0.169) 1.463 3.080 ( -2.418 0.000 -1.652) 2.929 3.113 ( 0.441 -0.000 3.456) 3.484 3.123 ( -0.376 -0.000 2.065) 2.099 3.134 ( -1.915 -0.000 0.309) 1.939 3.203 ( 0.498 -0.000 0.946) 1.069 3.236 ( -1.267 0.000 -0.786) 1.491 3.262 ( 0.238 0.000 -2.029) 2.043 3.326 ( -1.876 0.000 -1.152) 2.201 3.328 ( 0.457 0.000 -0.716) 0.850 3.399 ( -2.055 -0.000 -0.164) 2.061 3.412 ( -0.277 -0.000 1.132) 1.166 3.466 ( -2.641 -0.000 1.482) 3.028 3.490 ( -1.281 -0.000 1.136) 1.712 3.530 ( 0.761 -0.000 1.888) 2.036 3.561 ( -0.873 -0.000 0.599) 1.059 3.589 ( 0.337 0.000 -0.743) 0.815 3.622 ( -1.438 0.000 -1.945) 2.419 3.669 ( -2.329 -0.000 2.646) 3.525 3.707 ( -1.584 -0.000 1.321) 2.062 3.722 ( -1.740 0.000 -0.323) 1.770 3.739 ( -3.828 -0.000 0.032) 3.828 3.785 ( -3.200 -0.000 0.544) 3.246 3.798 ( -0.846 -0.000 1.002) 1.311 3.834 ( -3.116 -0.000 1.067) 3.293 3.888 ( -4.470 -0.000 0.115) 4.471 3.935 ( -3.577 -0.000 -0.178) 3.581 3.975 ( -2.001 -0.000 2.121) 2.916 4.033 ( -4.743 -0.000 -0.283) 4.752 4.043 ( -0.171 -0.000 0.528) 0.555 4.101 ( -2.432 0.000 -0.475) 2.478 4.132 ( -0.940 -0.000 1.137) 1.475 4.185 ( 0.695 0.000 -1.855) 1.981 4.199 ( -1.179 -0.000 0.554) 1.303 4.218 ( -0.075 -0.000 2.430) 2.431 4.229 ( -1.269 0.000 -0.928) 1.572 4.286 ( -0.383 0.000 -0.166) 0.417 4.326 ( -1.481 -0.000 0.368) 1.527 4.334 ( 1.112 -0.000 0.137) 1.120 4.339 ( -1.616 0.000 -0.456) 1.679 4.369 ( 0.477 -0.000 0.322) 0.576 4.378 ( 1.472 0.000 -4.503) 4.738 4.437 ( 0.239 -0.000 0.704) 0.744 4.440 ( 1.101 0.000 -0.194) 1.118 4.462 ( -0.280 0.000 -1.302) 1.332 4.493 ( -0.361 0.000 -1.527) 1.569 4.507 ( 0.045 -0.000 0.793) 0.794 4.542 ( 0.833 -0.000 2.273) 2.421 4.559 ( -1.408 0.000 -4.102) 4.337 4.637 ( -0.604 0.000 -0.313) 0.680 4.681 ( 0.483 0.000 -0.656) 0.814 4.723 ( -0.621 0.000 -4.096) 4.143 4.742 ( 0.173 -0.000 0.293) 0.340 4.780 ( 1.834 -0.000 1.691) 2.495 4.875 ( 2.936 -0.000 1.242) 3.188 4.894 ( 2.723 0.000 -0.592) 2.786 4.924 ( 1.801 -0.000 1.338) 2.244 4.953 ( 4.258 0.000 -2.685) 5.034 4.981 ( 2.489 -0.000 1.054) 2.703 4.996 ( -0.102 0.000 -3.031) 3.033 5.031 ( 1.481 0.000 -0.187) 1.493 5.058 ( 0.496 0.000 -2.115) 2.172 5.073 ( 2.973 -0.000 3.207) 4.373 5.123 ( -0.242 -0.000 0.013) 0.242 5.158 ( 0.307 0.000 -1.109) 1.151 5.200 ( -0.823 -0.000 0.849) 1.183 5.238 ( -1.478 -0.000 1.046) 1.811 5.257 ( -1.334 -0.000 0.033) 1.335 5.264 ( 0.979 -0.000 0.316) 1.029 5.315 ( -1.684 -0.000 0.089) 1.686 5.322 ( -0.707 -0.000 1.534) 1.689 5.372 ( -1.249 0.000 -0.312) 1.287 5.392 ( 1.697 -0.000 1.138) 2.043 5.451 ( 1.147 0.000 -2.817) 3.041 5.471 ( 0.459 0.000 -0.463) 0.652 5.530 ( 1.142 -0.000 1.254) 1.696 5.551 ( 0.481 -0.000 1.228) 1.319 5.568 ( 4.588 -0.000 1.128) 4.724 5.600 ( 0.785 -0.000 0.757) 1.091 5.633 ( 2.209 -0.000 0.310) 2.230 5.749 ( 3.650 0.000 -1.546) 3.964 5.849 ( -7.295 -0.000 0.302) 7.301 5.950 ( -5.752 0.000 -1.358) 5.910 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -0.000 11.945 -0.000) 11.945 1.217 ( 0.000 6.478 0.000) 6.478 1.324 ( 0.000 4.422 0.000) 4.422 1.411 ( 0.000 4.902 0.000) 4.902 1.535 ( 0.000 7.619 0.000) 7.619 1.588 ( 0.000 2.477 0.000) 2.477 1.800 ( 0.000 0.055 0.000) 0.055 1.899 ( 0.000 -0.229 -0.000) 0.229 1.938 ( -0.000 -2.380 0.000) 2.380 1.981 ( 0.000 2.063 -0.000) 2.063 2.069 ( -0.000 -2.367 -0.000) 2.367 2.071 ( 0.000 -3.410 0.000) 3.410 2.131 ( -0.000 -0.485 -0.000) 0.485 2.150 ( 0.000 -1.645 0.000) 1.645 2.211 ( 0.000 -2.025 0.000) 2.025 2.253 ( 0.000 -3.459 0.000) 3.459 2.269 ( 0.000 -0.772 -0.000) 0.772 2.342 ( 0.000 -0.920 0.000) 0.920 2.368 ( 0.000 1.842 0.000) 1.842 2.471 ( -0.000 0.647 -0.000) 0.647 2.478 ( 0.000 1.713 0.000) 1.713 2.494 ( 0.000 2.504 0.000) 2.504 2.536 ( 0.000 2.717 0.000) 2.717 2.568 ( 0.000 0.190 0.000) 0.190 2.640 ( 0.000 -0.343 0.000) 0.343 2.643 ( -0.000 3.596 0.000) 3.596 2.680 ( 0.000 1.509 0.000) 1.509 2.701 ( -0.000 2.704 -0.000) 2.704 2.705 ( 0.000 3.863 0.000) 3.863 2.785 ( -0.000 2.023 0.000) 2.023 2.815 ( 0.000 -1.608 0.000) 1.608 2.831 ( 0.000 2.410 0.000) 2.410 2.863 ( 0.000 4.303 -0.000) 4.303 2.886 ( 0.000 3.367 0.000) 3.367 2.960 ( 0.000 0.829 0.000) 0.829 2.980 ( 0.000 1.406 -0.000) 1.406 3.012 ( 0.000 0.949 0.000) 0.949 3.054 ( 0.000 -0.393 -0.000) 0.393 3.074 ( 0.000 -1.469 -0.000) 1.469 3.076 ( -0.000 1.582 0.000) 1.582 3.137 ( 0.000 -0.544 0.000) 0.544 3.145 ( 0.000 -0.512 0.000) 0.512 3.208 ( 0.000 -1.054 0.000) 1.054 3.242 ( 0.000 0.563 0.000) 0.563 3.264 ( 0.000 2.329 0.000) 2.329 3.284 ( 0.000 -1.185 0.000) 1.185 3.329 ( 0.000 -0.621 0.000) 0.621 3.352 ( 0.000 0.433 0.000) 0.433 3.408 ( 0.000 0.489 0.000) 0.489 3.449 ( 0.000 -1.572 0.000) 1.572 3.475 ( 0.000 0.357 0.000) 0.357 3.505 ( 0.000 -1.704 0.000) 1.704 3.564 ( 0.000 -0.794 0.000) 0.794 3.570 ( 0.000 -1.629 -0.000) 1.629 3.618 ( -0.000 1.402 0.000) 1.402 3.631 ( 0.000 -2.790 0.000) 2.790 3.646 ( 0.000 -0.704 -0.000) 0.704 3.703 ( 0.000 0.778 0.000) 0.778 3.729 ( 0.000 0.497 0.000) 0.497 3.780 ( 0.000 2.294 0.000) 2.294 3.784 ( 0.000 -1.126 -0.000) 1.126 3.812 ( 0.000 -0.753 0.000) 0.753 3.860 ( -0.000 2.188 0.000) 2.188 3.880 ( 0.000 -1.396 0.000) 1.396 3.926 ( 0.000 -4.005 0.000) 4.005 3.954 ( 0.000 -3.386 -0.000) 3.386 3.994 ( 0.000 -7.059 0.000) 7.059 4.002 ( 0.000 -3.489 0.000) 3.489 4.053 ( 0.000 -6.692 0.000) 6.692 4.099 ( 0.000 -3.897 0.000) 3.897 4.134 ( 0.000 -6.071 0.000) 6.071 4.161 ( 0.000 -10.042 0.000) 10.042 4.181 ( 0.000 -4.033 0.000) 4.033 4.205 ( 0.000 -5.624 0.000) 5.624 4.252 ( 0.000 -3.349 0.000) 3.349 4.274 ( 0.000 -4.922 0.000) 4.922 4.324 ( 0.000 -2.061 0.000) 2.061 4.377 ( 0.000 0.090 0.000) 0.090 4.378 ( -0.000 0.556 -0.000) 0.556 4.399 ( 0.000 -1.211 -0.000) 1.211 4.444 ( 0.000 1.538 0.000) 1.538 4.452 ( 0.000 1.480 0.000) 1.480 4.486 ( 0.000 0.066 0.000) 0.066 4.536 ( 0.000 -0.754 0.000) 0.754 4.542 ( 0.000 -0.162 -0.000) 0.162 4.589 ( 0.000 2.727 -0.000) 2.727 4.667 ( 0.000 -1.318 -0.000) 1.318 4.673 ( -0.000 0.260 0.000) 0.260 4.789 ( 0.000 3.169 0.000) 3.169 4.805 ( 0.000 6.331 0.000) 6.331 4.846 ( 0.000 4.708 0.000) 4.708 4.911 ( 0.000 0.638 -0.000) 0.638 4.950 ( 0.000 1.716 0.000) 1.716 4.973 ( 0.000 1.392 0.000) 1.392 4.979 ( -0.000 2.945 -0.000) 2.945 5.010 ( 0.000 0.896 0.000) 0.896 5.070 ( 0.000 2.783 -0.000) 2.783 5.072 ( -0.000 1.627 0.000) 1.627 5.093 ( -0.000 -0.577 0.000) 0.577 5.115 ( 0.000 2.961 -0.000) 2.961 5.134 ( 0.000 0.868 0.000) 0.868 5.139 ( -0.000 2.218 0.000) 2.218 5.212 ( 0.000 0.820 0.000) 0.820 5.215 ( -0.000 0.712 -0.000) 0.712 5.263 ( 0.000 2.453 0.000) 2.453 5.293 ( -0.000 1.531 0.000) 1.531 5.315 ( 0.044 0.694 -0.024) 0.696 5.315 ( -0.044 1.857 0.024) 1.857 5.358 ( 0.000 -0.213 0.000) 0.213 5.424 ( 0.000 0.008 0.000) 0.008 5.462 ( 0.000 0.626 0.000) 0.626 5.491 ( -0.000 0.453 0.000) 0.453 5.527 ( 0.000 0.922 -0.000) 0.922 5.561 ( 0.000 -1.128 0.000) 1.128 5.599 ( 0.000 -0.217 0.000) 0.217 5.637 ( 0.000 -1.814 0.000) 1.814 5.678 ( 0.000 -1.406 0.000) 1.406 5.698 ( -0.000 -0.182 0.000) 0.182 5.804 ( 0.000 -2.890 0.000) 2.890 5.818 ( -0.000 -2.838 -0.000) 2.838 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 10.697 16.300 0.000) 19.497 0.892 ( 12.705 16.146 0.000) 20.545 1.449 ( 6.322 6.905 0.000) 9.362 1.533 ( 3.351 5.901 0.000) 6.786 1.628 ( 9.517 2.459 -0.000) 9.829 1.676 ( 5.662 1.263 -0.000) 5.801 1.722 ( 2.325 -5.004 -0.000) 5.518 1.803 ( -0.096 1.948 0.000) 1.951 1.869 ( -0.267 -0.610 -0.000) 0.666 1.895 ( -1.060 0.235 0.000) 1.086 1.946 ( 1.130 1.726 0.000) 2.063 2.014 ( -2.584 1.331 0.000) 2.907 2.140 ( -3.609 -2.121 0.000) 4.186 2.165 ( -6.088 -1.238 0.000) 6.213 2.214 ( -4.548 0.464 0.000) 4.572 2.261 ( -3.132 -2.657 0.000) 4.107 2.304 ( -1.098 4.457 0.000) 4.590 2.314 ( -1.758 0.361 0.000) 1.795 2.364 ( -1.981 -0.414 0.000) 2.024 2.385 ( 4.784 1.984 -0.000) 5.179 2.480 ( 2.031 3.166 0.000) 3.762 2.498 ( 1.482 -0.081 -0.000) 1.484 2.564 ( 2.353 0.976 -0.000) 2.547 2.599 ( 3.369 2.060 -0.000) 3.949 2.638 ( 1.413 3.384 0.000) 3.667 2.649 ( 2.986 0.222 -0.000) 2.994 2.697 ( 2.570 -2.050 -0.000) 3.287 2.732 ( 0.218 -0.922 -0.000) 0.947 2.763 ( 4.210 1.422 -0.000) 4.443 2.775 ( 2.508 0.463 -0.000) 2.550 2.800 ( 0.648 -0.254 -0.000) 0.696 2.838 ( -2.811 -1.518 0.000) 3.194 2.896 ( 1.619 2.042 0.000) 2.606 2.943 ( 0.075 3.005 0.000) 3.006 2.967 ( 0.999 -1.315 -0.000) 1.652 2.983 ( 2.372 -0.769 -0.000) 2.494 3.025 ( -0.946 -0.740 0.000) 1.201 3.029 ( 2.865 1.242 -0.000) 3.123 3.067 ( -1.033 1.021 0.000) 1.452 3.088 ( 0.524 1.813 0.000) 1.887 3.122 ( 1.986 -5.964 -0.000) 6.286 3.132 ( 1.009 -2.607 -0.000) 2.795 3.202 ( 0.748 0.814 0.000) 1.106 3.236 ( -0.786 2.023 0.000) 2.171 3.291 ( -1.550 -1.680 -0.000) 2.286 3.308 ( -1.194 -0.343 0.000) 1.242 3.332 ( 0.502 1.812 0.000) 1.881 3.363 ( 0.868 -2.168 -0.000) 2.335 3.399 ( -1.987 -0.898 0.000) 2.181 3.443 ( -2.408 -2.337 0.000) 3.356 3.468 ( -1.283 1.251 0.000) 1.792 3.505 ( 1.026 -1.359 -0.000) 1.703 3.550 ( -0.592 0.760 0.000) 0.964 3.593 ( -1.297 -3.951 -0.000) 4.159 3.611 ( 0.481 0.120 -0.000) 0.496 3.665 ( 0.822 2.043 0.000) 2.202 3.670 ( -2.127 -3.405 -0.000) 4.014 3.721 ( 0.198 -1.870 -0.000) 1.880 3.754 ( 1.137 -2.337 -0.000) 2.599 3.785 ( -0.616 -3.151 -0.000) 3.210 3.816 ( -1.673 -2.333 -0.000) 2.871 3.818 ( 2.421 -1.686 -0.000) 2.950 3.889 ( 0.216 -2.980 -0.000) 2.988 3.925 ( -1.828 -5.082 -0.000) 5.400 3.940 ( -3.004 -1.665 0.000) 3.435 3.980 ( -3.206 -0.638 0.000) 3.269 4.002 ( -4.066 -0.878 0.000) 4.159 4.041 ( -3.524 -3.530 -0.000) 4.988 4.068 ( -6.447 -3.287 0.000) 7.236 4.095 ( -5.256 -2.540 0.000) 5.837 4.149 ( -7.418 -0.733 0.000) 7.455 4.164 ( -6.590 0.910 0.000) 6.653 4.180 ( -9.388 -2.480 0.000) 9.710 4.215 ( -0.183 0.623 0.000) 0.650 4.227 ( -3.811 -1.323 0.000) 4.034 4.259 ( -2.558 -0.549 0.000) 2.616 4.343 ( -3.998 -0.279 0.000) 4.008 4.366 ( 0.220 0.370 0.000) 0.430 4.387 ( 1.265 -0.898 -0.000) 1.551 4.424 ( -0.964 0.617 0.000) 1.144 4.435 ( -1.237 2.187 0.000) 2.513 4.499 ( 0.224 -1.603 -0.000) 1.619 4.519 ( 0.499 -0.485 -0.000) 0.695 4.530 ( -2.743 -3.662 -0.000) 4.575 4.564 ( 3.971 -2.062 -0.000) 4.474 4.626 ( -0.491 0.145 0.000) 0.512 4.652 ( 0.765 -0.337 -0.000) 0.836 4.685 ( 5.315 2.241 -0.000) 5.768 4.759 ( -0.608 0.402 0.000) 0.729 4.807 ( 2.966 2.095 -0.000) 3.631 4.829 ( 2.114 3.126 0.000) 3.774 4.861 ( 1.269 0.781 -0.000) 1.490 4.903 ( 1.063 2.751 0.000) 2.949 4.947 ( 5.661 -0.030 -0.000) 5.661 4.987 ( 1.789 5.133 0.000) 5.436 5.006 ( 1.213 1.692 0.000) 2.082 5.046 ( 2.583 1.034 -0.000) 2.783 5.058 ( 0.474 1.327 0.000) 1.409 5.085 ( 3.856 2.141 -0.000) 4.410 5.098 ( 2.484 1.062 -0.000) 2.702 5.140 ( 1.115 -1.694 -0.000) 2.028 5.168 ( 0.526 -1.205 -0.000) 1.315 5.202 ( 1.317 -1.240 -0.000) 1.809 5.241 ( 1.904 2.133 0.000) 2.860 5.264 ( 0.753 -2.019 -0.000) 2.155 5.276 ( 0.140 1.207 0.000) 1.215 5.317 ( 1.154 1.034 -0.000) 1.550 5.335 ( -1.516 -2.670 -0.000) 3.070 5.366 ( 2.543 -0.947 -0.000) 2.714 5.381 ( 0.523 3.108 0.000) 3.152 5.480 ( -0.857 -1.513 -0.000) 1.739 5.491 ( 0.430 1.222 0.000) 1.295 5.506 ( -0.093 0.533 0.000) 0.541 5.543 ( 0.857 1.688 0.000) 1.893 5.575 ( 1.917 4.058 0.000) 4.488 5.593 ( 0.604 1.933 0.000) 2.025 5.617 ( -1.525 0.583 0.000) 1.632 5.740 ( -2.457 1.194 0.000) 2.732 5.818 ( -2.819 -5.602 -0.000) 6.271 5.922 ( -3.748 -5.389 -0.000) 6.564 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -11.884 11.884 -6.907) 18.171 1.227 ( -12.503 12.503 -5.894) 18.638 1.507 ( -4.819 4.819 5.590) 8.814 1.558 ( -3.945 3.945 3.974) 6.849 1.650 ( 0.728 -0.728 3.732) 3.872 1.684 ( -0.176 0.176 6.819) 6.824 1.771 ( -1.217 1.217 4.925) 5.217 1.804 ( 0.232 -0.232 2.705) 2.725 1.857 ( 1.898 -1.898 -3.678) 4.553 1.978 ( -2.661 2.661 -6.010) 7.091 2.000 ( -1.673 1.673 -4.846) 5.393 2.049 ( 6.294 -6.294 -2.836) 9.341 2.090 ( -0.134 0.134 -0.993) 1.010 2.153 ( -0.794 0.794 -7.451) 7.535 2.157 ( 2.206 -2.206 -2.460) 3.973 2.241 ( 1.294 -1.294 -1.131) 2.152 2.279 ( -2.396 2.396 -4.226) 5.417 2.286 ( -0.002 0.002 2.591) 2.591 2.400 ( -2.842 2.842 -2.656) 4.818 2.483 ( 0.588 -0.588 3.277) 3.380 2.488 ( -3.757 3.757 -0.517) 5.338 2.558 ( -2.333 2.333 -0.184) 3.304 2.567 ( 1.331 -1.331 0.629) 1.985 2.587 ( -1.873 1.873 7.253) 7.721 2.655 ( -1.046 1.046 2.950) 3.300 2.679 ( -3.143 -0.165 1.859) 3.655 2.679 ( 0.139 3.169 1.979) 3.739 2.705 ( -2.216 2.216 0.499) 3.173 2.768 ( -2.826 2.826 3.036) 5.019 2.782 ( 1.245 -1.245 0.064) 1.763 2.811 ( -5.154 5.154 8.053) 10.862 2.825 ( -2.470 2.470 -0.853) 3.596 2.936 ( -0.861 0.861 -2.502) 2.783 2.952 ( -1.245 1.245 -0.571) 1.851 2.969 ( -1.779 1.779 -0.702) 2.612 3.018 ( 0.804 -0.804 0.693) 1.332 3.049 ( -1.823 1.823 0.942) 2.745 3.062 ( -2.017 2.017 0.279) 2.866 3.067 ( 0.614 -0.614 -0.268) 0.909 3.078 ( -0.183 0.183 0.895) 0.931 3.130 ( 0.814 -0.814 0.108) 1.156 3.137 ( -0.041 0.041 0.346) 0.351 3.209 ( 1.700 -1.700 1.214) 2.693 3.213 ( 2.008 -2.008 0.354) 2.862 3.267 ( -0.093 0.093 -1.984) 1.988 3.287 ( 0.545 -0.545 -0.193) 0.795 3.363 ( -0.224 0.224 0.365) 0.484 3.367 ( -0.338 0.338 -0.208) 0.521 3.421 ( -0.009 0.009 -1.436) 1.436 3.423 ( 1.364 -1.364 -2.512) 3.167 3.448 ( 0.792 -0.792 0.187) 1.135 3.477 ( 0.396 -0.396 2.249) 2.318 3.540 ( 0.642 -0.642 -1.866) 2.076 3.573 ( 2.237 -2.237 -0.890) 3.286 3.597 ( 2.387 -2.387 -0.229) 3.384 3.658 ( -0.175 0.175 1.710) 1.728 3.668 ( -1.701 1.701 -1.535) 2.854 3.714 ( 3.971 -3.971 -0.849) 5.679 3.741 ( 2.060 -2.060 0.954) 3.065 3.762 ( 2.046 -2.046 0.410) 2.922 3.817 ( 3.294 -3.294 0.697) 4.710 3.822 ( 1.027 -1.027 -2.462) 2.858 3.851 ( 1.150 -1.150 0.975) 1.896 3.860 ( 1.221 -1.221 -0.088) 1.729 3.884 ( 2.389 -2.389 -0.776) 3.466 3.907 ( 4.292 -4.292 0.553) 6.095 3.963 ( 4.424 -4.424 -1.392) 6.409 3.966 ( 4.288 -4.288 -1.422) 6.229 3.973 ( 3.691 -3.691 0.111) 5.221 4.020 ( 3.636 -3.636 -0.560) 5.173 4.022 ( 4.517 -4.517 -0.570) 6.414 4.045 ( 0.951 -0.951 1.916) 2.341 4.124 ( 1.106 -1.106 -3.751) 4.064 4.167 ( 2.329 -2.329 0.188) 3.300 4.179 ( 0.961 -0.961 2.409) 2.766 4.233 ( 1.770 -1.770 -1.642) 2.994 4.343 ( 0.149 -0.149 2.836) 2.844 4.355 ( 0.066 -0.066 -2.296) 2.298 4.381 ( 0.430 -0.430 -1.029) 1.196 4.403 ( 0.222 -0.222 4.453) 4.464 4.455 ( -1.772 1.772 -0.463) 2.549 4.456 ( -1.888 1.888 -2.887) 3.933 4.485 ( -1.243 1.243 -0.115) 1.762 4.557 ( 1.441 -1.441 1.462) 2.509 4.563 ( 0.592 -0.592 -0.865) 1.204 4.610 ( 0.454 -0.454 2.731) 2.805 4.630 ( 1.265 -1.265 0.193) 1.800 4.652 ( 0.763 -0.763 3.747) 3.899 4.837 ( -3.007 3.007 -2.532) 4.949 4.850 ( -2.666 2.666 -1.334) 3.999 4.882 ( -1.978 1.978 -0.776) 2.903 4.934 ( -1.856 1.856 0.749) 2.730 4.953 ( -3.083 3.083 -2.211) 4.888 4.990 ( -2.283 2.283 3.968) 5.115 5.008 ( -1.223 1.223 1.206) 2.109 5.040 ( -2.774 2.774 1.925) 4.370 5.054 ( -1.054 1.054 1.489) 2.107 5.062 ( -1.986 1.986 1.524) 3.195 5.137 ( 0.101 -0.101 -1.952) 1.957 5.141 ( -1.860 1.860 -0.117) 2.633 5.171 ( -0.354 0.354 -1.030) 1.145 5.185 ( -0.303 0.303 0.292) 0.518 5.217 ( -0.141 0.141 -0.344) 0.398 5.231 ( 0.510 -0.510 -0.447) 0.849 5.289 ( 0.057 -0.057 -0.071) 0.107 5.289 ( 0.586 -0.586 -0.037) 0.830 5.328 ( -1.068 1.068 -1.788) 2.341 5.339 ( -0.094 0.094 -0.002) 0.133 5.398 ( 0.732 -0.732 0.049) 1.036 5.424 ( -1.696 1.696 -1.489) 2.823 5.451 ( -0.043 0.043 -0.006) 0.062 5.487 ( -0.543 0.543 2.462) 2.579 5.536 ( 0.687 -0.687 0.259) 1.005 5.538 ( -0.902 0.902 -1.161) 1.725 5.594 ( -0.578 0.578 -0.330) 0.882 5.602 ( 0.853 -0.853 -0.669) 1.379 5.651 ( -2.209 2.209 -1.492) 3.462 5.699 ( -0.495 0.495 0.663) 0.965 5.755 ( 3.519 -3.519 -0.427) 4.995 5.824 ( 4.088 -4.088 2.018) 6.123 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 10.891 10.427 -0.000) 15.077 1.395 ( 11.260 9.578 -0.000) 14.782 1.475 ( 7.979 -7.642 -0.000) 11.048 1.560 ( 4.361 -1.910 -0.000) 4.761 1.627 ( 6.691 -8.068 -0.000) 10.482 1.650 ( 7.694 -9.943 -0.000) 12.572 1.821 ( -5.090 -4.897 0.000) 7.063 1.843 ( -3.419 3.097 0.000) 4.613 1.882 ( -6.810 -6.971 -0.000) 9.745 1.940 ( -5.388 2.951 0.000) 6.143 1.989 ( -2.983 4.697 0.000) 5.564 2.019 ( -5.641 4.953 0.000) 7.507 2.070 ( -1.271 1.404 0.000) 1.894 2.096 ( -3.931 1.695 0.000) 4.281 2.185 ( 2.727 7.717 0.000) 8.184 2.273 ( 1.815 1.055 -0.000) 2.100 2.279 ( 6.812 4.287 -0.000) 8.049 2.344 ( -0.014 4.169 0.000) 4.169 2.438 ( -2.117 1.396 0.000) 2.536 2.498 ( 2.549 -3.933 -0.000) 4.686 2.523 ( 2.678 -1.145 -0.000) 2.913 2.552 ( 1.629 0.092 -0.000) 1.631 2.578 ( -0.319 -2.307 -0.000) 2.329 2.621 ( 2.532 0.029 -0.000) 2.533 2.629 ( 2.310 -4.807 -0.000) 5.333 2.694 ( 1.740 -1.458 -0.000) 2.270 2.701 ( 3.422 -3.572 -0.000) 4.946 2.742 ( 1.297 -1.039 -0.000) 1.662 2.760 ( 2.264 -3.786 -0.000) 4.412 2.794 ( 0.270 -0.387 -0.000) 0.472 2.818 ( 4.891 0.121 -0.000) 4.893 2.900 ( 3.929 0.709 -0.000) 3.993 2.919 ( -1.405 1.782 0.000) 2.269 2.956 ( 0.436 2.075 0.000) 2.121 2.980 ( 3.576 -5.346 -0.000) 6.432 3.005 ( 1.761 -1.773 -0.000) 2.499 3.033 ( 1.486 1.266 -0.000) 1.952 3.064 ( 1.409 -0.205 -0.000) 1.424 3.072 ( 1.839 -0.971 -0.000) 2.079 3.124 ( 0.122 0.024 -0.000) 0.124 3.134 ( 0.613 -0.704 -0.000) 0.933 3.145 ( 3.481 -1.081 -0.000) 3.645 3.193 ( -1.419 -0.552 0.000) 1.523 3.195 ( -4.272 -1.411 0.000) 4.499 3.261 ( -1.012 2.394 0.000) 2.599 3.289 ( -1.230 0.395 0.000) 1.292 3.329 ( 0.253 0.846 0.000) 0.883 3.380 ( -0.224 2.413 0.000) 2.423 3.395 ( -1.126 2.076 0.000) 2.361 3.430 ( -2.368 -1.830 0.000) 2.993 3.447 ( 0.807 -0.702 -0.000) 1.070 3.508 ( 0.150 -2.011 -0.000) 2.016 3.525 ( -0.859 0.556 0.000) 1.024 3.543 ( -4.467 1.755 0.000) 4.800 3.569 ( 0.923 2.171 0.000) 2.359 3.655 ( 0.491 0.722 0.000) 0.873 3.676 ( 0.782 -1.138 -0.000) 1.381 3.684 ( -2.960 -0.475 0.000) 2.998 3.709 ( -1.233 0.997 0.000) 1.586 3.749 ( -0.397 -0.622 -0.000) 0.739 3.790 ( -0.175 -0.993 -0.000) 1.008 3.800 ( -4.879 0.471 0.000) 4.901 3.813 ( -0.843 -0.525 0.000) 0.993 3.855 ( -3.917 1.883 0.000) 4.346 3.866 ( -3.183 -0.696 0.000) 3.258 3.870 ( -3.783 0.175 0.000) 3.787 3.894 ( -3.203 0.896 0.000) 3.326 3.904 ( -5.436 -0.143 0.000) 5.438 3.944 ( -8.145 0.304 0.000) 8.151 3.972 ( -6.936 0.958 0.000) 7.002 3.992 ( -1.423 0.916 0.000) 1.692 4.054 ( -3.247 -2.107 0.000) 3.870 4.095 ( 1.859 2.216 0.000) 2.892 4.179 ( -0.568 1.904 0.000) 1.987 4.188 ( -2.486 -1.621 0.000) 2.968 4.228 ( -0.890 -0.772 0.000) 1.178 4.275 ( -1.249 1.048 0.000) 1.630 4.319 ( -2.599 -1.176 0.000) 2.853 4.430 ( 1.896 0.605 -0.000) 1.990 4.448 ( 0.539 -0.224 -0.000) 0.584 4.462 ( 0.381 0.247 -0.000) 0.454 4.496 ( 2.925 1.229 -0.000) 3.173 4.511 ( 1.384 0.089 -0.000) 1.387 4.525 ( 0.334 -0.883 -0.000) 0.944 4.532 ( -0.036 -0.102 -0.000) 0.108 4.588 ( -1.899 -1.476 0.000) 2.405 4.624 ( -1.532 -1.359 0.000) 2.048 4.660 ( -3.680 -2.661 0.000) 4.541 4.866 ( 3.235 1.828 -0.000) 3.716 4.887 ( 2.190 1.854 -0.000) 2.869 4.932 ( 4.803 0.836 -0.000) 4.875 4.940 ( 3.602 0.737 -0.000) 3.677 4.945 ( 1.204 -0.727 -0.000) 1.407 4.985 ( 0.212 -0.670 -0.000) 0.703 5.031 ( 0.564 -2.296 -0.000) 2.364 5.052 ( 1.128 -3.929 -0.000) 4.087 5.091 ( 3.134 -2.048 -0.000) 3.744 5.098 ( 2.387 -0.673 -0.000) 2.480 5.139 ( 0.655 2.434 0.000) 2.521 5.158 ( -0.245 0.670 0.000) 0.713 5.167 ( 2.160 -0.573 -0.000) 2.234 5.191 ( 1.257 0.256 -0.000) 1.283 5.208 ( 1.299 1.531 0.000) 2.008 5.222 ( -0.169 2.405 0.000) 2.411 5.274 ( -1.020 -0.991 0.000) 1.422 5.289 ( -1.986 -0.153 0.000) 1.992 5.340 ( 2.086 0.490 -0.000) 2.142 5.349 ( 0.796 0.488 -0.000) 0.934 5.382 ( 0.928 -0.222 -0.000) 0.954 5.430 ( 0.821 -0.597 -0.000) 1.015 5.452 ( -0.156 1.491 0.000) 1.499 5.512 ( -2.579 -0.932 0.000) 2.742 5.524 ( 0.531 -1.066 -0.000) 1.191 5.539 ( 0.223 1.120 0.000) 1.142 5.589 ( 0.067 0.317 0.000) 0.324 5.612 ( -0.646 -0.084 0.000) 0.652 5.680 ( 0.882 2.126 0.000) 2.302 5.703 ( 0.561 -0.284 -0.000) 0.629 5.730 ( -3.064 1.116 0.000) 3.261 5.769 ( -2.580 -3.103 -0.000) 4.035 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 11.403 -11.403 13.579) 21.082 0.739 ( 12.302 -12.302 12.705) 21.543 1.240 ( 16.579 -16.579 21.586) 31.870 1.312 ( 4.652 -4.652 -14.892) 16.281 1.346 ( 7.628 -7.628 -12.910) 16.824 1.719 ( -2.375 2.375 1.537) 3.694 1.792 ( 0.136 -0.136 1.644) 1.656 1.840 ( -3.944 3.944 -4.149) 6.951 1.848 ( -2.557 2.557 -1.297) 3.842 1.979 ( -3.794 3.794 5.105) 7.407 2.062 ( 1.658 -1.658 5.131) 5.641 2.096 ( 2.993 -2.993 0.601) 4.275 2.123 ( -1.810 1.810 5.507) 6.073 2.197 ( 1.986 -1.986 -0.558) 2.863 2.198 ( -2.497 2.497 -0.086) 3.533 2.282 ( -2.434 2.434 -2.180) 4.074 2.306 ( -1.136 1.136 0.354) 1.645 2.330 ( -1.111 1.111 -2.285) 2.773 2.357 ( -0.656 0.656 0.351) 0.992 2.396 ( 4.659 -4.659 -7.918) 10.301 2.414 ( 0.223 -0.223 2.822) 2.840 2.457 ( 3.391 -3.391 -3.864) 6.159 2.494 ( 0.834 -0.834 -2.334) 2.615 2.542 ( 3.215 -3.215 0.450) 4.569 2.561 ( 1.587 -1.587 0.488) 2.297 2.569 ( 1.974 -1.974 -9.602) 9.999 2.625 ( 0.689 -0.689 -0.030) 0.975 2.640 ( 2.736 -2.736 -4.212) 5.720 2.680 ( 1.679 -1.679 -3.944) 4.604 2.695 ( 0.665 -0.665 -2.563) 2.730 2.780 ( 0.334 -0.334 -2.475) 2.520 2.785 ( 1.453 -1.453 -5.496) 5.868 2.829 ( 3.840 -3.840 -1.262) 5.575 2.847 ( 2.654 -2.654 0.062) 3.754 2.965 ( 1.066 -1.066 0.253) 1.528 2.972 ( -1.881 1.881 1.597) 3.102 3.011 ( 1.233 -1.233 -0.607) 1.846 3.047 ( 0.151 -0.151 0.609) 0.645 3.082 ( -0.143 0.143 1.197) 1.214 3.114 ( -0.732 0.732 1.710) 1.999 3.193 ( -1.383 1.383 1.460) 2.441 3.197 ( 0.173 -0.173 0.046) 0.249 3.222 ( -0.954 0.954 -0.298) 1.381 3.236 ( -0.308 0.308 0.506) 0.668 3.273 ( -0.645 0.645 1.121) 1.445 3.302 ( 1.195 -1.195 0.857) 1.895 3.356 ( -1.227 1.227 -1.219) 2.121 3.368 ( -0.481 0.481 -0.925) 1.148 3.471 ( -0.114 0.114 -0.129) 0.206 3.472 ( -1.717 1.717 2.555) 3.524 3.484 ( -2.147 2.147 1.584) 3.425 3.553 ( -0.582 0.582 0.816) 1.159 3.554 ( -2.529 2.529 0.218) 3.583 3.594 ( 0.346 -0.346 -2.015) 2.074 3.641 ( -1.189 1.189 1.474) 2.237 3.688 ( -1.977 1.977 0.292) 2.811 3.730 ( -2.094 2.094 1.295) 3.232 3.736 ( 0.134 -0.134 0.908) 0.927 3.779 ( 0.333 -0.333 0.117) 0.485 3.809 ( 0.492 -0.492 -0.251) 0.740 3.890 ( -1.243 1.243 0.150) 1.764 3.903 ( -3.049 3.049 -0.295) 4.323 3.952 ( -2.500 2.500 2.314) 4.226 3.964 ( -2.735 2.735 1.359) 4.100 4.005 ( -2.861 2.861 -0.947) 4.156 4.006 ( -1.946 1.946 0.031) 2.752 4.059 ( -3.190 3.190 0.093) 4.512 4.101 ( -2.631 2.631 -1.896) 4.176 4.159 ( -2.957 2.957 1.295) 4.378 4.168 ( -4.303 4.303 1.457) 6.258 4.178 ( -2.299 2.299 1.848) 3.740 4.220 ( -3.798 3.798 -0.132) 5.373 4.246 ( -3.407 3.407 0.470) 4.841 4.246 ( -2.964 2.964 1.312) 4.392 4.260 ( -0.093 0.093 0.695) 0.707 4.278 ( -4.242 4.242 0.194) 6.003 4.360 ( -0.475 0.475 -1.061) 1.256 4.374 ( -0.033 0.033 -1.075) 1.076 4.389 ( -0.557 0.557 1.420) 1.625 4.406 ( -1.163 1.163 -0.431) 1.700 4.428 ( -1.103 1.103 -1.410) 2.102 4.432 ( -0.943 0.943 -4.180) 4.388 4.484 ( -1.181 1.181 -1.083) 1.991 4.549 ( 1.874 -1.874 -1.973) 3.305 4.580 ( -0.129 0.129 -1.499) 1.510 4.593 ( 1.816 -1.816 -2.869) 3.851 4.639 ( 1.400 -1.400 -0.044) 1.980 4.665 ( -0.364 0.364 1.183) 1.291 4.735 ( 2.001 -2.001 -1.104) 3.038 4.741 ( 3.266 -3.266 -0.812) 4.690 4.815 ( 1.902 -1.902 2.632) 3.764 4.816 ( 3.116 -3.116 -1.310) 4.598 4.879 ( 1.805 -1.805 0.815) 2.680 4.887 ( 0.880 -0.880 0.319) 1.285 4.913 ( 1.327 -1.327 -1.809) 2.607 4.986 ( 0.609 -0.609 -1.400) 1.644 4.988 ( 2.236 -2.236 -1.507) 3.503 5.008 ( 1.941 -1.941 -2.721) 3.865 5.060 ( 2.270 -2.270 1.404) 3.504 5.064 ( 1.571 -1.571 2.197) 3.125 5.145 ( 1.437 -1.437 -0.360) 2.063 5.164 ( 2.199 -2.199 -0.559) 3.159 5.171 ( 2.293 -2.293 -1.285) 3.489 5.220 ( -1.098 1.098 -0.286) 1.579 5.258 ( 2.995 -2.995 2.299) 4.819 5.305 ( 0.195 -0.195 -0.505) 0.575 5.333 ( 0.087 -0.087 1.083) 1.090 5.335 ( -0.918 0.918 -1.154) 1.736 5.370 ( 0.348 -0.348 1.994) 2.054 5.384 ( 0.749 -0.749 1.412) 1.765 5.452 ( -0.277 0.277 -1.873) 1.913 5.453 ( 1.430 -1.430 -1.911) 2.782 5.521 ( 0.934 -0.934 1.485) 1.987 5.543 ( 0.327 -0.327 1.513) 1.582 5.562 ( 0.402 -0.402 1.614) 1.711 5.573 ( 1.187 -1.187 2.559) 3.061 5.600 ( 0.225 -0.225 -1.383) 1.419 5.696 ( 0.656 -0.656 -3.712) 3.826 5.922 ( -4.203 4.203 1.160) 6.056 6.004 ( -4.789 4.789 -1.593) 6.958 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -17.736 -0.000 0.000) 17.736 0.792 ( -19.922 -0.000 0.000) 19.922 1.386 ( -18.424 -0.000 0.000) 18.424 1.497 ( -7.991 -0.000 0.000) 7.991 1.528 ( 5.890 0.000 -0.000) 5.890 1.618 ( -0.489 -0.000 0.000) 0.489 1.698 ( 5.027 0.000 -0.000) 5.027 1.809 ( 3.492 0.000 -0.000) 3.492 1.858 ( -1.248 -0.000 0.000) 1.248 1.912 ( -0.253 -0.000 0.000) 0.253 1.931 ( 1.216 0.000 -0.000) 1.216 2.045 ( -1.550 -0.000 0.000) 1.550 2.181 ( -2.395 -0.000 0.000) 2.395 2.236 ( -0.195 -0.000 0.000) 0.195 2.243 ( -1.264 -0.000 0.000) 1.264 2.304 ( 2.947 0.000 -0.000) 2.947 2.313 ( 2.303 0.000 -0.000) 2.303 2.326 ( -3.713 -0.000 0.000) 3.713 2.348 ( -1.219 -0.000 0.000) 1.219 2.397 ( -0.165 -0.000 0.000) 0.165 2.464 ( -3.102 -0.000 0.000) 3.102 2.496 ( -0.055 -0.000 0.000) 0.055 2.518 ( -4.388 -0.000 0.000) 4.388 2.580 ( -1.519 -0.000 0.000) 1.519 2.589 ( -0.106 -0.000 0.000) 0.106 2.648 ( 0.226 0.000 -0.000) 0.226 2.654 ( -1.311 -0.000 0.000) 1.311 2.686 ( 1.475 0.000 -0.000) 1.475 2.739 ( 2.445 0.000 -0.000) 2.445 2.752 ( -3.608 -0.000 0.000) 3.608 2.800 ( 0.785 0.000 -0.000) 0.785 2.852 ( -1.810 -0.000 0.000) 1.810 2.915 ( 1.593 0.000 -0.000) 1.593 2.928 ( 0.971 0.000 -0.000) 0.971 2.949 ( -3.925 -0.000 0.000) 3.925 2.974 ( 3.339 0.000 -0.000) 3.339 2.976 ( -1.054 -0.000 0.000) 1.054 3.041 ( 2.806 0.000 -0.000) 2.806 3.079 ( -2.309 -0.000 0.000) 2.309 3.083 ( -1.077 -0.000 0.000) 1.077 3.116 ( 2.300 0.000 -0.000) 2.300 3.116 ( 5.615 0.000 -0.000) 5.615 3.185 ( -3.331 -0.000 0.000) 3.331 3.241 ( -2.374 -0.000 0.000) 2.374 3.301 ( 3.448 0.000 -0.000) 3.448 3.321 ( -0.586 -0.000 0.000) 0.586 3.338 ( 3.286 0.000 -0.000) 3.286 3.350 ( 0.010 0.000 -0.000) 0.010 3.442 ( -1.622 -0.000 0.000) 1.622 3.469 ( 2.310 0.000 -0.000) 2.310 3.472 ( 0.056 0.000 -0.000) 0.056 3.484 ( 2.264 0.000 -0.000) 2.264 3.549 ( -0.902 -0.000 0.000) 0.902 3.605 ( 3.233 0.000 -0.000) 3.233 3.610 ( -0.254 -0.000 0.000) 0.254 3.664 ( -2.500 -0.000 0.000) 2.500 3.686 ( 4.833 0.000 -0.000) 4.833 3.727 ( 1.758 0.000 -0.000) 1.758 3.743 ( 3.939 0.000 -0.000) 3.939 3.779 ( 4.415 0.000 -0.000) 4.415 3.794 ( -0.742 -0.000 0.000) 0.742 3.823 ( 2.265 0.000 -0.000) 2.265 3.873 ( 4.045 0.000 -0.000) 4.045 3.943 ( 4.927 0.000 -0.000) 4.927 3.974 ( 3.146 0.000 -0.000) 3.146 4.013 ( 0.494 0.000 -0.000) 0.494 4.044 ( 1.115 0.000 -0.000) 1.115 4.109 ( 1.555 0.000 -0.000) 1.555 4.117 ( 2.943 0.000 -0.000) 2.943 4.164 ( 0.732 0.000 -0.000) 0.732 4.185 ( -0.837 -0.000 0.000) 0.837 4.229 ( 3.571 0.000 -0.000) 3.571 4.239 ( -0.770 -0.000 0.000) 0.770 4.279 ( -0.129 -0.000 0.000) 0.129 4.326 ( 1.874 0.000 -0.000) 1.874 4.330 ( -1.968 -0.000 0.000) 1.968 4.347 ( 0.607 0.000 -0.000) 0.607 4.363 ( 1.822 0.000 -0.000) 1.822 4.418 ( -1.010 -0.000 0.000) 1.010 4.424 ( -2.782 -0.000 0.000) 2.782 4.461 ( 0.574 0.000 -0.000) 0.574 4.491 ( 1.119 0.000 -0.000) 1.119 4.511 ( 1.584 0.000 -0.000) 1.584 4.513 ( -1.715 -0.000 0.000) 1.715 4.556 ( 0.243 0.000 -0.000) 0.243 4.585 ( 4.243 0.000 -0.000) 4.243 4.647 ( 0.024 0.000 -0.000) 0.024 4.666 ( 0.715 0.000 -0.000) 0.715 4.727 ( 0.998 0.000 -0.000) 0.998 4.767 ( -1.973 -0.000 0.000) 1.973 4.819 ( -2.717 -0.000 0.000) 2.717 4.842 ( -1.157 -0.000 0.000) 1.157 4.884 ( -0.213 -0.000 0.000) 0.213 4.896 ( -4.090 -0.000 0.000) 4.090 4.974 ( -0.665 -0.000 0.000) 0.665 4.983 ( -5.198 -0.000 0.000) 5.198 5.020 ( -4.772 -0.000 0.000) 4.772 5.027 ( -1.432 -0.000 0.000) 1.432 5.050 ( -0.094 -0.000 0.000) 0.094 5.094 ( 1.054 0.000 -0.000) 1.054 5.106 ( 0.732 0.000 -0.000) 0.732 5.174 ( 1.230 0.000 -0.000) 1.230 5.193 ( -0.626 -0.000 0.000) 0.626 5.205 ( 1.634 0.000 -0.000) 1.634 5.253 ( -2.747 -0.000 0.000) 2.747 5.283 ( 1.979 0.000 -0.000) 1.979 5.287 ( -0.553 -0.000 0.000) 0.553 5.326 ( 1.147 0.000 -0.000) 1.147 5.370 ( -2.474 -0.000 0.000) 2.474 5.378 ( 2.954 0.000 -0.000) 2.954 5.476 ( 0.393 0.000 -0.000) 0.393 5.501 ( -2.609 -0.000 0.000) 2.609 5.508 ( 0.670 0.000 -0.000) 0.670 5.541 ( -5.256 -0.000 0.000) 5.256 5.544 ( -1.908 -0.000 0.000) 1.908 5.587 ( -1.871 -0.000 0.000) 1.871 5.633 ( -1.307 -0.000 0.000) 1.307 5.768 ( -2.208 -0.000 0.000) 2.208 5.846 ( 6.606 0.000 -0.000) 6.606 5.963 ( 6.042 0.000 -0.000) 6.042 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 12.070 -0.000 16.887) 20.757 0.629 ( 14.974 -0.000 16.703) 22.432 1.065 ( 24.031 -0.000 30.118) 38.531 1.251 ( 3.835 0.000 -16.891) 17.321 1.288 ( 7.091 0.000 -16.639) 18.087 1.700 ( -8.321 -0.000 1.673) 8.488 1.813 ( -3.753 -0.000 4.397) 5.781 1.863 ( -1.769 0.000 -2.849) 3.354 1.931 ( -2.645 -0.000 1.970) 3.298 1.987 ( 3.299 0.000 -0.907) 3.422 2.018 ( -3.379 -0.000 5.190) 6.193 2.099 ( 4.398 -0.000 1.355) 4.602 2.137 ( -0.326 -0.000 3.751) 3.765 2.186 ( 1.229 0.000 -1.702) 2.099 2.234 ( -2.496 0.000 -0.317) 2.516 2.267 ( -0.979 0.000 -4.136) 4.251 2.323 ( 3.723 0.000 -9.411) 10.120 2.327 ( -2.976 0.000 -0.330) 2.995 2.371 ( 3.225 0.000 -3.343) 4.645 2.394 ( 0.113 -0.000 3.234) 3.236 2.397 ( 1.875 0.000 -3.647) 4.100 2.435 ( 0.544 -0.000 0.360) 0.652 2.473 ( 1.022 0.000 -0.077) 1.025 2.504 ( 0.839 0.000 -1.602) 1.808 2.545 ( 1.232 0.000 -2.912) 3.162 2.565 ( 4.038 0.000 -5.153) 6.547 2.575 ( 2.377 -0.000 1.061) 2.603 2.636 ( 2.798 0.000 -2.098) 3.497 2.673 ( 0.294 0.000 -1.059) 1.099 2.677 ( 0.911 0.000 -3.603) 3.716 2.759 ( -0.873 0.000 -0.259) 0.910 2.764 ( 0.952 0.000 -5.379) 5.462 2.803 ( 4.244 0.000 -2.364) 4.858 2.830 ( 2.664 0.000 -5.323) 5.952 2.946 ( 0.756 0.000 -0.220) 0.787 2.993 ( 0.763 0.000 -1.184) 1.409 3.020 ( -0.343 -0.000 2.020) 2.049 3.048 ( -0.264 -0.000 1.825) 1.844 3.065 ( 0.224 -0.000 1.064) 1.087 3.121 ( 1.391 -0.000 1.794) 2.270 3.186 ( -2.757 -0.000 1.150) 2.987 3.208 ( -2.054 -0.000 1.143) 2.351 3.212 ( -0.732 -0.000 1.376) 1.558 3.260 ( -0.581 0.000 -0.201) 0.615 3.274 ( -0.246 -0.000 0.059) 0.253 3.299 ( 1.793 0.000 -0.655) 1.909 3.349 ( -2.828 0.000 -1.159) 3.056 3.384 ( 1.713 0.000 -1.456) 2.248 3.455 ( -2.205 -0.000 2.595) 3.405 3.505 ( -2.453 -0.000 0.520) 2.507 3.510 ( -1.108 -0.000 2.837) 3.045 3.558 ( -1.608 -0.000 1.702) 2.341 3.578 ( -0.859 -0.000 0.752) 1.141 3.596 ( -0.668 -0.000 0.140) 0.683 3.654 ( -2.121 -0.000 0.488) 2.176 3.713 ( -3.121 -0.000 0.207) 3.128 3.742 ( -1.017 -0.000 0.453) 1.113 3.748 ( -1.403 -0.000 0.518) 1.495 3.779 ( 0.016 0.000 -0.833) 0.833 3.791 ( 0.283 0.000 -0.391) 0.482 3.875 ( -3.708 -0.000 0.603) 3.756 3.928 ( -4.032 -0.000 0.061) 4.032 3.972 ( -2.548 -0.000 1.927) 3.195 3.987 ( -0.754 -0.000 1.186) 1.405 4.016 ( -3.003 0.000 -1.693) 3.447 4.079 ( -1.586 -0.000 0.661) 1.719 4.088 ( -3.227 -0.000 0.212) 3.234 4.146 ( -1.420 0.000 -0.934) 1.699 4.182 ( -1.582 -0.000 0.091) 1.584 4.201 ( 1.330 -0.000 3.333) 3.589 4.207 ( -0.567 -0.000 0.609) 0.832 4.222 ( -6.886 -0.000 1.220) 6.994 4.259 ( -1.299 0.000 -0.218) 1.317 4.312 ( -1.102 0.000 -0.729) 1.321 4.322 ( 0.043 0.000 -0.219) 0.223 4.338 ( -1.846 0.000 -0.353) 1.880 4.364 ( -0.348 -0.000 0.005) 0.348 4.385 ( -2.054 0.000 -2.860) 3.521 4.396 ( -2.424 -0.000 0.690) 2.521 4.429 ( 0.505 0.000 0.012) 0.505 4.447 ( -2.859 0.000 -0.913) 3.001 4.465 ( -0.629 0.000 -0.454) 0.776 4.503 ( -0.502 0.000 -3.219) 3.258 4.525 ( -1.548 0.000 -0.397) 1.598 4.540 ( -0.377 -0.000 1.567) 1.611 4.571 ( -0.193 0.000 -3.322) 3.328 4.623 ( 2.014 0.000 -2.586) 3.278 4.668 ( 1.674 0.000 -3.542) 3.917 4.692 ( 4.716 0.000 -2.095) 5.160 4.718 ( 4.614 -0.000 1.262) 4.784 4.754 ( -2.137 -0.000 0.852) 2.301 4.809 ( 1.820 -0.000 1.678) 2.476 4.866 ( 0.727 -0.000 1.217) 1.417 4.890 ( 1.938 -0.000 0.225) 1.951 4.916 ( 0.878 0.000 -1.762) 1.969 4.930 ( 1.496 -0.000 1.030) 1.816 4.964 ( 1.981 0.000 -1.273) 2.355 5.021 ( 0.889 -0.000 0.105) 0.895 5.027 ( 0.596 -0.000 0.394) 0.714 5.047 ( 1.108 0.000 -2.293) 2.546 5.113 ( 1.542 -0.000 1.320) 2.030 5.132 ( 2.362 0.000 -1.118) 2.613 5.159 ( 3.302 0.000 -0.505) 3.341 5.213 ( 2.926 -0.000 1.462) 3.271 5.244 ( 1.105 0.000 -0.558) 1.238 5.295 ( -1.116 -0.000 -0.050) 1.118 5.327 ( -1.010 0.000 -0.369) 1.075 5.334 ( -0.188 -0.000 0.308) 0.361 5.364 ( 0.547 -0.000 1.614) 1.704 5.406 ( 3.441 -0.000 1.034) 3.593 5.421 ( -0.609 0.000 -1.320) 1.453 5.452 ( -0.538 0.000 -2.562) 2.618 5.508 ( 0.993 -0.000 1.824) 2.076 5.532 ( -0.371 -0.000 1.621) 1.662 5.560 ( 1.654 -0.000 2.044) 2.629 5.564 ( -0.163 -0.000 1.281) 1.292 5.603 ( 0.838 0.000 -1.443) 1.669 5.690 ( 3.592 0.000 -4.082) 5.437 5.965 ( -4.615 -0.000 1.472) 4.844 6.058 ( -5.520 0.000 -1.568) 5.738 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -0.000 9.811 0.000) 9.811 1.414 ( -0.000 12.642 -0.000) 12.642 1.442 ( 0.000 7.426 0.000) 7.426 1.534 ( 0.000 7.188 0.000) 7.188 1.651 ( 0.000 3.871 0.000) 3.871 1.682 ( 0.000 6.856 -0.000) 6.856 1.788 ( 0.000 -1.636 -0.000) 1.636 1.867 ( 0.000 -3.614 -0.000) 3.614 1.870 ( -0.000 -4.281 0.000) 4.281 1.938 ( 0.000 -5.966 -0.000) 5.966 1.943 ( -0.000 -7.203 0.000) 7.203 1.996 ( -0.000 -6.704 0.000) 6.704 2.126 ( 0.000 -0.797 0.000) 0.797 2.128 ( -0.000 -2.203 0.000) 2.203 2.186 ( 0.000 0.874 0.000) 0.874 2.253 ( 0.000 4.652 0.000) 4.652 2.277 ( 0.000 1.875 -0.000) 1.875 2.367 ( 0.000 2.742 0.000) 2.742 2.435 ( 0.000 4.701 0.000) 4.701 2.438 ( -0.000 -3.586 -0.000) 3.586 2.548 ( 0.000 3.073 0.000) 3.073 2.553 ( 0.000 3.224 0.000) 3.224 2.576 ( 0.000 3.370 0.000) 3.370 2.595 ( 0.000 0.426 0.000) 0.426 2.647 ( 0.000 0.262 -0.000) 0.262 2.675 ( -0.000 1.576 0.000) 1.576 2.718 ( 0.000 -3.791 0.000) 3.791 2.720 ( -0.000 1.266 -0.000) 1.266 2.785 ( 0.000 3.353 -0.000) 3.353 2.796 ( 0.000 4.478 0.000) 4.478 2.855 ( 0.000 5.517 0.000) 5.517 2.876 ( 0.000 1.324 -0.000) 1.324 2.935 ( -0.000 2.539 -0.000) 2.539 2.940 ( 0.000 0.435 0.000) 0.435 2.988 ( 0.000 -0.136 -0.000) 0.136 3.015 ( 0.000 2.705 0.000) 2.705 3.036 ( 0.000 2.813 0.000) 2.813 3.044 ( 0.000 1.461 -0.000) 1.461 3.098 ( 0.000 1.146 0.000) 1.146 3.118 ( 0.000 0.719 -0.000) 0.719 3.139 ( 0.000 0.830 -0.000) 0.830 3.144 ( 0.000 2.827 0.000) 2.827 3.168 ( 0.000 -2.652 0.000) 2.652 3.200 ( -0.000 -3.241 -0.000) 3.241 3.273 ( 0.000 -0.146 0.000) 0.146 3.278 ( 0.000 -1.330 0.000) 1.330 3.331 ( 0.000 0.243 -0.000) 0.243 3.372 ( 0.000 0.094 0.000) 0.094 3.410 ( 0.000 -2.057 0.000) 2.057 3.415 ( -0.000 -0.383 -0.000) 0.383 3.474 ( 0.000 -1.139 0.000) 1.139 3.484 ( -0.000 -0.167 -0.000) 0.167 3.527 ( -0.000 -1.180 0.000) 1.180 3.537 ( -0.000 -1.825 0.000) 1.825 3.586 ( 0.000 -1.499 0.000) 1.499 3.627 ( 0.000 -0.054 -0.000) 0.054 3.671 ( 0.000 -1.482 0.000) 1.482 3.685 ( 0.000 0.078 -0.000) 0.078 3.729 ( 0.000 -0.582 0.000) 0.582 3.746 ( 0.000 -1.267 0.000) 1.267 3.762 ( 0.000 -3.246 -0.000) 3.246 3.804 ( 0.000 -1.548 0.000) 1.548 3.828 ( 0.000 -3.242 -0.000) 3.242 3.840 ( 0.000 -2.903 0.000) 2.903 3.871 ( -0.057 -3.985 -0.066) 3.986 3.871 ( 0.057 -2.344 0.066) 2.345 3.897 ( 0.000 -3.907 0.000) 3.907 3.930 ( -0.000 -3.994 -0.000) 3.994 3.950 ( 0.000 -3.020 0.000) 3.020 3.957 ( -0.000 -8.334 0.000) 8.334 4.009 ( 0.000 -4.564 0.000) 4.564 4.056 ( 0.000 -1.666 0.000) 1.666 4.118 ( 0.000 -0.490 0.000) 0.490 4.130 ( 0.000 -1.067 0.000) 1.067 4.196 ( 0.000 -1.854 0.000) 1.854 4.201 ( 0.000 -3.043 0.000) 3.043 4.333 ( 0.000 1.357 0.000) 1.357 4.368 ( 0.000 -0.674 -0.000) 0.674 4.369 ( 0.000 -0.553 0.000) 0.553 4.401 ( 0.000 -0.968 -0.000) 0.968 4.483 ( 0.000 1.931 0.000) 1.931 4.487 ( 0.000 1.712 -0.000) 1.712 4.499 ( 0.000 1.974 0.000) 1.974 4.533 ( 0.000 0.367 0.000) 0.367 4.539 ( -0.000 0.482 0.000) 0.482 4.605 ( 0.000 -0.905 -0.000) 0.905 4.626 ( 0.000 -2.498 -0.000) 2.498 4.640 ( 0.000 -2.909 0.000) 2.909 4.858 ( 0.000 3.594 -0.000) 3.594 4.891 ( 0.000 2.407 0.000) 2.407 4.916 ( 0.000 3.208 0.000) 3.208 4.935 ( 0.000 1.987 -0.000) 1.987 4.998 ( 0.000 3.021 -0.000) 3.021 5.008 ( 0.000 1.466 0.000) 1.466 5.018 ( 0.000 -0.803 0.000) 0.803 5.054 ( 0.000 3.142 0.000) 3.142 5.088 ( 0.000 1.186 0.000) 1.186 5.105 ( 0.000 1.347 -0.000) 1.347 5.116 ( -0.000 2.309 0.000) 2.309 5.140 ( 0.000 0.099 0.000) 0.099 5.180 ( 0.000 1.925 -0.000) 1.925 5.181 ( -0.000 2.689 0.000) 2.689 5.206 ( 0.000 -1.105 0.000) 1.105 5.224 ( 0.000 -0.116 0.000) 0.116 5.283 ( 0.000 -0.491 0.000) 0.491 5.294 ( 0.000 -1.807 0.000) 1.807 5.336 ( 0.000 0.718 -0.000) 0.718 5.347 ( 0.000 1.053 -0.000) 1.053 5.378 ( 0.000 1.954 0.000) 1.954 5.425 ( 0.000 0.592 0.000) 0.592 5.464 ( 0.000 -0.366 0.000) 0.366 5.499 ( 0.000 -0.763 -0.000) 0.763 5.530 ( 0.000 -1.076 0.000) 1.076 5.550 ( 0.000 1.108 0.000) 1.108 5.589 ( 0.000 -0.389 0.000) 0.389 5.602 ( 0.000 -1.387 0.000) 1.387 5.678 ( 0.000 1.313 0.000) 1.313 5.701 ( 0.000 0.413 0.000) 0.413 5.745 ( 0.000 -2.737 0.000) 2.737 5.761 ( -0.000 -2.726 -0.000) 2.726 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 11.365 9.973 -0.000) 15.121 1.216 ( 6.581 16.344 0.000) 17.619 1.329 ( 5.833 -10.000 -0.000) 11.577 1.469 ( 5.357 -5.879 -0.000) 7.953 1.506 ( 5.285 -13.267 -0.000) 14.281 1.539 ( 3.217 -8.426 -0.000) 9.020 1.847 ( 0.229 2.603 0.000) 2.613 1.910 ( -2.139 3.313 0.000) 3.943 1.941 ( -0.366 2.965 0.000) 2.988 1.992 ( 1.443 8.872 0.000) 8.989 2.065 ( 1.862 5.422 0.000) 5.733 2.068 ( -1.514 5.190 0.000) 5.407 2.093 ( -3.633 1.399 0.000) 3.893 2.134 ( -4.056 0.076 0.000) 4.056 2.212 ( -4.456 -1.028 0.000) 4.573 2.230 ( -0.845 -0.515 0.000) 0.989 2.303 ( -4.808 -0.239 0.000) 4.813 2.351 ( 1.137 -0.161 -0.000) 1.149 2.415 ( 3.049 -0.431 -0.000) 3.080 2.441 ( 3.678 3.711 0.000) 5.225 2.465 ( 0.658 -0.818 -0.000) 1.050 2.530 ( 1.632 -0.860 -0.000) 1.845 2.536 ( 2.366 -2.884 -0.000) 3.730 2.586 ( 1.139 -4.497 -0.000) 4.639 2.597 ( 1.585 -5.324 -0.000) 5.554 2.641 ( 2.296 -4.028 -0.000) 4.636 2.673 ( 2.941 -1.365 -0.000) 3.242 2.705 ( -0.839 -1.582 -0.000) 1.790 2.708 ( 4.593 -2.549 -0.000) 5.253 2.733 ( 2.025 -3.062 -0.000) 3.671 2.817 ( -0.358 1.994 0.000) 2.026 2.836 ( 2.194 0.857 -0.000) 2.356 2.886 ( 2.501 -2.661 -0.000) 3.652 2.896 ( 2.908 -3.746 -0.000) 4.742 2.945 ( 4.344 -0.067 -0.000) 4.345 2.997 ( -2.121 -2.445 -0.000) 3.236 3.018 ( 0.471 -0.320 -0.000) 0.569 3.039 ( -0.241 3.258 0.000) 3.267 3.062 ( 0.730 0.364 -0.000) 0.816 3.101 ( 0.314 0.776 0.000) 0.837 3.114 ( 0.249 2.042 0.000) 2.057 3.148 ( -1.522 0.530 0.000) 1.611 3.224 ( -0.879 -1.111 -0.000) 1.417 3.244 ( 0.832 -1.307 -0.000) 1.549 3.253 ( 1.048 1.261 0.000) 1.640 3.294 ( -0.300 -0.495 -0.000) 0.579 3.323 ( 0.094 1.386 0.000) 1.389 3.362 ( 1.208 -1.302 -0.000) 1.776 3.414 ( -0.934 2.666 0.000) 2.825 3.446 ( -1.287 1.129 0.000) 1.712 3.481 ( -1.023 -0.209 0.000) 1.045 3.489 ( -0.644 -1.596 -0.000) 1.721 3.558 ( 0.171 1.588 0.000) 1.598 3.574 ( -2.193 0.744 0.000) 2.316 3.605 ( 0.147 -1.119 -0.000) 1.129 3.637 ( -0.951 1.113 0.000) 1.464 3.655 ( 0.619 1.258 0.000) 1.402 3.697 ( -0.462 -1.083 -0.000) 1.177 3.752 ( 0.780 1.531 0.000) 1.719 3.763 ( -1.818 -0.573 0.000) 1.906 3.786 ( 2.027 -0.916 -0.000) 2.224 3.806 ( -0.279 1.112 0.000) 1.147 3.863 ( 1.730 0.198 -0.000) 1.742 3.887 ( -1.061 2.089 0.000) 2.343 3.924 ( -2.146 0.788 0.000) 2.286 3.966 ( -7.676 -1.731 0.000) 7.869 3.995 ( -5.588 -0.054 0.000) 5.588 4.003 ( -3.668 1.815 0.000) 4.093 4.055 ( -5.473 0.180 0.000) 5.476 4.088 ( -5.297 1.626 0.000) 5.541 4.102 ( -3.611 -2.818 0.000) 4.580 4.168 ( -8.029 -0.909 0.000) 8.080 4.173 ( -9.651 0.732 0.000) 9.678 4.229 ( -4.099 1.173 0.000) 4.264 4.233 ( -0.681 1.373 0.000) 1.532 4.255 ( -4.790 0.011 0.000) 4.790 4.337 ( -4.672 -0.452 0.000) 4.693 4.359 ( -0.770 -0.908 -0.000) 1.190 4.387 ( 2.037 1.218 -0.000) 2.373 4.430 ( 1.259 -1.565 -0.000) 2.008 4.453 ( -0.426 -2.801 -0.000) 2.833 4.465 ( -0.949 0.805 0.000) 1.244 4.492 ( 1.390 -0.992 -0.000) 1.708 4.519 ( -0.418 0.404 0.000) 0.582 4.533 ( 1.000 0.097 -0.000) 1.004 4.611 ( -0.370 -1.819 -0.000) 1.856 4.631 ( 1.090 -1.085 -0.000) 1.538 4.709 ( 0.725 0.090 -0.000) 0.730 4.784 ( 3.733 2.006 -0.000) 4.238 4.827 ( 6.596 0.017 -0.000) 6.596 4.856 ( 1.580 -1.642 -0.000) 2.278 4.874 ( 2.122 -0.108 -0.000) 2.125 4.924 ( 1.630 0.450 -0.000) 1.691 4.949 ( 2.194 0.789 -0.000) 2.332 5.011 ( 1.504 -3.240 -0.000) 3.572 5.023 ( 0.589 -0.595 -0.000) 0.837 5.044 ( 2.032 -3.225 -0.000) 3.811 5.071 ( 0.661 -0.443 -0.000) 0.796 5.097 ( 2.370 0.369 -0.000) 2.399 5.110 ( 3.568 -0.322 -0.000) 3.583 5.143 ( 2.381 3.788 0.000) 4.474 5.160 ( 0.004 0.819 0.000) 0.819 5.202 ( 1.203 2.538 0.000) 2.809 5.217 ( 0.198 -2.181 -0.000) 2.190 5.259 ( 3.393 -1.771 -0.000) 3.828 5.297 ( 0.478 1.129 0.000) 1.226 5.313 ( -0.190 1.634 0.000) 1.645 5.318 ( 2.335 -0.172 -0.000) 2.341 5.359 ( 0.450 0.266 -0.000) 0.523 5.424 ( 0.389 0.469 0.000) 0.609 5.464 ( -0.630 -0.872 -0.000) 1.076 5.483 ( 1.665 -0.622 -0.000) 1.777 5.532 ( 0.256 1.272 0.000) 1.297 5.562 ( -1.026 -0.497 0.000) 1.140 5.597 ( -0.334 -0.000 0.000) 0.334 5.639 ( -1.843 0.845 0.000) 2.028 5.678 ( -0.758 4.946 0.000) 5.003 5.700 ( -0.391 -3.466 -0.000) 3.488 5.799 ( -3.486 0.371 0.000) 3.506 5.820 ( -2.413 -2.467 -0.000) 3.451 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 8.810 -9.138 0.000) 12.693 1.308 ( 9.138 -8.810 0.000) 12.693 1.437 ( 9.307 -10.668 0.000) 14.157 1.437 ( 10.668 -9.307 0.000) 14.157 1.622 ( -5.860 -1.665 0.000) 6.092 1.622 ( 1.665 5.860 0.000) 6.092 1.739 ( -3.678 -3.321 0.000) 4.956 1.739 ( 3.321 3.678 0.000) 4.956 1.954 ( -4.556 1.940 0.000) 4.951 1.954 ( -1.940 4.556 0.000) 4.951 2.102 ( -4.563 2.602 0.000) 5.253 2.102 ( -2.602 4.563 0.000) 5.253 2.138 ( -4.788 2.908 0.000) 5.602 2.138 ( -2.908 4.788 0.000) 5.602 2.242 ( 2.232 -3.157 0.000) 3.866 2.242 ( 3.157 -2.232 0.000) 3.866 2.337 ( 1.975 -3.578 0.000) 4.087 2.337 ( 3.578 -1.975 0.000) 4.087 2.423 ( 3.737 -3.829 0.000) 5.351 2.423 ( 3.829 -3.737 0.000) 5.351 2.501 ( 3.090 -3.700 0.000) 4.821 2.501 ( 3.700 -3.090 0.000) 4.821 2.527 ( -1.688 -1.781 0.000) 2.454 2.527 ( 1.781 1.688 0.000) 2.454 2.621 ( 1.544 -3.140 0.000) 3.499 2.621 ( 3.140 -1.544 0.000) 3.499 2.674 ( -0.270 -6.051 -0.000) 6.057 2.674 ( 6.051 0.270 -0.000) 6.057 2.730 ( 1.664 -3.213 0.000) 3.618 2.730 ( 3.213 -1.664 0.000) 3.618 2.834 ( 2.653 -3.754 0.000) 4.597 2.834 ( 3.754 -2.653 0.000) 4.597 2.939 ( -1.546 -2.041 0.000) 2.560 2.939 ( 2.041 1.546 0.000) 2.560 2.999 ( 0.302 -0.450 0.000) 0.542 2.999 ( 0.450 -0.302 0.000) 0.542 3.045 ( -3.609 -4.229 0.000) 5.559 3.045 ( 4.229 3.609 0.000) 5.559 3.075 ( -0.301 -1.150 0.000) 1.188 3.075 ( 1.150 0.301 0.000) 1.188 3.142 ( -1.038 0.283 0.000) 1.076 3.142 ( -0.283 1.038 0.000) 1.076 3.191 ( -2.486 0.255 0.000) 2.499 3.191 ( -0.255 2.486 0.000) 2.499 3.295 ( -0.907 -0.288 0.000) 0.951 3.295 ( 0.288 0.907 0.000) 0.951 3.367 ( -1.948 -2.099 0.000) 2.864 3.367 ( 2.099 1.948 0.000) 2.864 3.427 ( -0.414 0.177 0.000) 0.450 3.427 ( -0.177 0.414 0.000) 0.450 3.454 ( -1.755 -0.644 0.000) 1.870 3.454 ( 0.644 1.755 0.000) 1.870 3.571 ( -2.068 1.438 0.000) 2.518 3.571 ( -1.438 2.068 0.000) 2.518 3.631 ( -2.212 -0.180 0.000) 2.219 3.631 ( 0.180 2.212 0.000) 2.219 3.705 ( -0.811 -1.521 0.000) 1.724 3.705 ( 1.521 0.811 0.000) 1.724 3.739 ( -4.285 1.780 0.000) 4.640 3.739 ( -1.780 4.285 0.000) 4.640 3.826 ( -3.655 2.334 0.000) 4.337 3.826 ( -2.334 3.655 0.000) 4.337 3.850 ( -4.508 -1.437 0.000) 4.732 3.850 ( 1.437 4.508 0.000) 4.732 3.908 ( -3.713 3.111 0.000) 4.844 3.908 ( -3.111 3.713 0.000) 4.844 3.973 ( -7.446 3.414 0.000) 8.191 3.973 ( -3.414 7.446 0.000) 8.191 4.006 ( -7.147 3.260 0.000) 7.855 4.006 ( -3.260 7.147 0.000) 7.855 4.015 ( -2.589 -1.251 0.000) 2.875 4.015 ( 1.251 2.589 0.000) 2.875 4.149 ( -3.789 -1.705 0.000) 4.155 4.149 ( 1.705 3.789 0.000) 4.155 4.222 ( -1.420 1.194 0.000) 1.855 4.222 ( -1.194 1.420 0.000) 1.855 4.309 ( -2.222 0.033 0.000) 2.222 4.309 ( -0.033 2.222 0.000) 2.222 4.425 ( 0.532 -1.890 -0.000) 1.963 4.425 ( 1.890 -0.532 -0.000) 1.963 4.474 ( 0.639 -2.181 -0.000) 2.273 4.474 ( 2.181 -0.639 -0.000) 2.273 4.503 ( 0.329 -0.440 0.000) 0.549 4.503 ( 0.440 -0.329 0.000) 0.549 4.574 ( -1.549 -0.945 0.000) 1.814 4.574 ( 0.945 1.549 0.000) 1.814 4.625 ( -2.807 -0.624 0.000) 2.876 4.625 ( 0.624 2.807 0.000) 2.876 4.860 ( 2.995 -3.300 0.000) 4.456 4.860 ( 3.300 -2.995 0.000) 4.456 4.920 ( 1.114 -2.951 0.000) 3.155 4.920 ( 2.951 -1.114 0.000) 3.155 4.949 ( 0.841 -2.825 0.000) 2.948 4.949 ( 2.825 -0.841 0.000) 2.948 4.994 ( 0.600 -1.811 0.000) 1.908 4.994 ( 1.811 -0.600 0.000) 1.908 5.043 ( 3.019 -3.235 0.000) 4.425 5.043 ( 3.235 -3.019 0.000) 4.425 5.165 ( 0.545 -1.254 0.000) 1.368 5.165 ( 1.254 -0.545 0.000) 1.368 5.177 ( -1.325 -0.958 0.000) 1.635 5.177 ( 0.958 1.325 0.000) 1.635 5.226 ( 1.182 -1.574 0.000) 1.968 5.226 ( 1.574 -1.182 0.000) 1.968 5.282 ( -1.599 0.066 0.000) 1.601 5.282 ( -0.066 1.599 0.000) 1.601 5.352 ( -0.827 -0.188 0.000) 0.849 5.352 ( 0.188 0.827 0.000) 0.849 5.420 ( -1.486 -0.339 0.000) 1.524 5.420 ( 0.339 1.486 0.000) 1.524 5.452 ( 0.240 -3.026 -0.000) 3.036 5.452 ( 3.026 -0.240 -0.000) 3.036 5.539 ( -1.084 -1.037 0.000) 1.500 5.539 ( 1.037 1.084 0.000) 1.500 5.608 ( -1.394 -0.382 0.000) 1.445 5.608 ( 0.382 1.394 0.000) 1.445 5.680 ( -0.051 -3.182 0.000) 3.182 5.680 ( 3.182 0.051 0.000) 3.182 5.779 ( -4.791 2.652 0.000) 5.476 5.779 ( -2.652 4.791 0.000) 5.476 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -11.113 -0.000 0.000) 11.113 1.152 ( -17.683 -0.000 0.000) 17.683 1.275 ( 11.061 0.000 -0.000) 11.061 1.397 ( 5.988 0.000 -0.000) 5.988 1.463 ( 14.770 0.000 -0.000) 14.770 1.509 ( 8.533 0.000 -0.000) 8.533 1.839 ( -3.748 -0.000 0.000) 3.748 1.931 ( -5.011 -0.000 0.000) 5.011 1.953 ( -17.945 -0.000 0.000) 17.945 1.963 ( -3.778 -0.000 0.000) 3.778 2.008 ( -6.206 -0.000 0.000) 6.206 2.079 ( -1.941 -0.000 0.000) 1.941 2.176 ( 1.345 0.000 -0.000) 1.345 2.202 ( 2.695 0.000 -0.000) 2.695 2.216 ( 5.529 0.000 -0.000) 5.529 2.272 ( 1.660 0.000 -0.000) 1.660 2.315 ( -4.729 -0.000 0.000) 4.729 2.347 ( 5.189 0.000 -0.000) 5.189 2.388 ( 0.704 0.000 -0.000) 0.704 2.425 ( -1.960 -0.000 0.000) 1.960 2.446 ( 2.797 0.000 -0.000) 2.797 2.505 ( 1.663 0.000 -0.000) 1.663 2.552 ( 1.887 0.000 -0.000) 1.887 2.586 ( 2.318 0.000 -0.000) 2.318 2.586 ( 1.003 0.000 -0.000) 1.003 2.597 ( 3.096 0.000 -0.000) 3.096 2.621 ( -0.384 -0.000 0.000) 0.384 2.647 ( 4.792 0.000 -0.000) 4.792 2.711 ( 3.740 0.000 -0.000) 3.740 2.718 ( 0.650 0.000 -0.000) 0.650 2.822 ( 1.202 0.000 -0.000) 1.202 2.825 ( -1.680 -0.000 0.000) 1.680 2.848 ( 4.692 0.000 -0.000) 4.692 2.871 ( 3.326 0.000 -0.000) 3.326 2.900 ( -1.737 -0.000 0.000) 1.737 3.001 ( 2.090 0.000 -0.000) 2.090 3.028 ( 2.974 0.000 -0.000) 2.974 3.046 ( -4.476 -0.000 0.000) 4.476 3.069 ( -2.384 -0.000 0.000) 2.384 3.083 ( -1.828 -0.000 0.000) 1.828 3.118 ( -2.261 -0.000 0.000) 2.261 3.184 ( -4.700 -0.000 0.000) 4.700 3.205 ( 4.338 0.000 -0.000) 4.338 3.231 ( 1.605 0.000 -0.000) 1.605 3.238 ( 1.024 0.000 -0.000) 1.024 3.300 ( -0.358 -0.000 0.000) 0.358 3.326 ( -0.091 -0.000 0.000) 0.091 3.343 ( 1.541 0.000 -0.000) 1.541 3.425 ( -1.182 -0.000 0.000) 1.182 3.466 ( -3.308 -0.000 0.000) 3.308 3.473 ( 2.851 0.000 -0.000) 2.851 3.519 ( -3.224 -0.000 0.000) 3.224 3.563 ( -1.074 -0.000 0.000) 1.074 3.586 ( 1.800 0.000 -0.000) 1.800 3.594 ( -0.389 -0.000 0.000) 0.389 3.649 ( -2.174 -0.000 0.000) 2.174 3.660 ( 3.087 0.000 -0.000) 3.087 3.712 ( -0.898 -0.000 0.000) 0.898 3.734 ( -1.050 -0.000 0.000) 1.050 3.739 ( -1.780 -0.000 0.000) 1.780 3.804 ( 0.165 0.000 -0.000) 0.165 3.807 ( -0.238 -0.000 0.000) 0.238 3.827 ( -0.577 -0.000 0.000) 0.577 3.898 ( -1.597 -0.000 0.000) 1.597 3.939 ( 0.546 0.000 -0.000) 0.546 4.031 ( 0.063 0.000 -0.000) 0.063 4.034 ( -2.407 -0.000 0.000) 2.407 4.076 ( 1.803 0.000 -0.000) 1.803 4.121 ( -1.220 -0.000 0.000) 1.220 4.142 ( 0.015 0.000 -0.000) 0.015 4.183 ( 1.392 0.000 -0.000) 1.392 4.201 ( -1.187 -0.000 0.000) 1.187 4.229 ( 1.205 0.000 -0.000) 1.205 4.281 ( -0.134 -0.000 0.000) 0.134 4.319 ( 0.446 0.000 -0.000) 0.446 4.330 ( 0.190 0.000 -0.000) 0.190 4.343 ( -0.302 -0.000 0.000) 0.302 4.364 ( -1.280 -0.000 0.000) 1.280 4.417 ( 2.042 0.000 -0.000) 2.042 4.436 ( 0.598 0.000 -0.000) 0.598 4.452 ( 0.077 0.000 -0.000) 0.077 4.477 ( 2.088 0.000 -0.000) 2.088 4.498 ( 2.763 0.000 -0.000) 2.763 4.522 ( -1.167 -0.000 0.000) 1.167 4.552 ( -0.676 -0.000 0.000) 0.676 4.570 ( -2.113 -0.000 0.000) 2.113 4.631 ( 2.095 0.000 -0.000) 2.095 4.647 ( -0.296 -0.000 0.000) 0.296 4.691 ( 2.182 0.000 -0.000) 2.182 4.796 ( -1.062 -0.000 0.000) 1.062 4.829 ( 3.096 0.000 -0.000) 3.096 4.855 ( -1.057 -0.000 0.000) 1.057 4.889 ( -0.489 -0.000 0.000) 0.489 4.961 ( -2.376 -0.000 0.000) 2.376 4.974 ( 0.729 0.000 -0.000) 0.729 5.017 ( 3.602 0.000 -0.000) 3.602 5.029 ( 1.574 0.000 -0.000) 1.574 5.057 ( 1.073 0.000 -0.000) 1.073 5.075 ( -3.296 -0.000 0.000) 3.296 5.076 ( 2.519 0.000 -0.000) 2.519 5.133 ( -0.188 -0.000 0.000) 0.188 5.148 ( -5.808 -0.000 0.000) 5.808 5.180 ( 1.947 0.000 -0.000) 1.947 5.193 ( -0.079 -0.000 0.000) 0.079 5.252 ( 1.189 0.000 -0.000) 1.189 5.261 ( 0.096 0.000 -0.000) 0.096 5.302 ( -0.101 -0.000 0.000) 0.101 5.314 ( -1.649 -0.000 0.000) 1.649 5.362 ( -0.182 -0.000 0.000) 0.182 5.418 ( -1.538 -0.000 0.000) 1.538 5.465 ( 0.663 0.000 -0.000) 0.663 5.471 ( 3.050 0.000 -0.000) 3.050 5.530 ( -1.681 -0.000 0.000) 1.681 5.571 ( -0.012 -0.000 0.000) 0.012 5.597 ( -0.350 -0.000 0.000) 0.350 5.657 ( -0.630 -0.000 0.000) 0.630 5.688 ( -8.623 -0.000 0.000) 8.623 5.711 ( 7.310 0.000 -0.000) 7.310 5.840 ( -4.635 -0.000 0.000) 4.635 5.842 ( 6.423 0.000 -0.000) 6.423 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 0.000 -0.000 22.544) 22.544 0.440 ( 0.000 -0.000 22.544) 22.544 0.810 ( 0.000 -0.000 42.395) 42.395 1.213 ( -0.000 0.000 -18.277) 18.277 1.213 ( -0.000 0.000 -18.277) 18.277 1.797 ( 0.000 -0.000 8.343) 8.343 1.797 ( 0.000 -0.000 8.343) 8.343 1.931 ( -0.000 0.000 -0.989) 0.989 1.960 ( -0.000 0.000 -2.190) 2.190 1.980 ( -0.000 0.000 -2.957) 2.957 1.980 ( -0.000 0.000 -2.957) 2.957 2.077 ( -0.000 0.000 -0.103) 0.103 2.161 ( 0.000 -0.000 2.620) 2.620 2.161 ( 0.000 -0.000 2.620) 2.620 2.265 ( -0.000 0.000 -9.121) 9.121 2.275 ( -0.000 0.000 -4.511) 4.511 2.276 ( -0.000 0.000 -11.908) 11.908 2.346 ( 0.000 -0.000 2.841) 2.841 2.346 ( 0.000 -0.000 2.841) 2.841 2.366 ( -0.000 0.000 -5.426) 5.426 2.436 ( 0.000 -0.000 3.202) 3.202 2.436 ( 0.000 -0.000 3.202) 3.202 2.483 ( 0.000 -0.000 2.555) 2.555 2.499 ( 0.000 -0.000 1.353) 1.353 2.507 ( -0.000 0.000 -6.350) 6.350 2.519 ( -0.000 0.000 -3.498) 3.498 2.519 ( -0.000 0.000 -3.498) 3.498 2.614 ( 0.000 -0.000 0.206) 0.206 2.667 ( 0.000 -0.000 0.386) 0.386 2.667 ( 0.000 -0.000 0.386) 0.386 2.748 ( -0.000 0.000 -3.277) 3.277 2.748 ( -0.000 0.000 -3.277) 3.277 2.800 ( -0.000 0.000 -3.814) 3.814 2.801 ( -0.000 0.000 -12.358) 12.358 2.951 ( -0.000 0.000 -0.717) 0.717 2.951 ( -0.000 0.000 -0.717) 0.717 3.045 ( 0.000 -0.000 1.485) 1.485 3.066 ( 0.000 -0.000 2.013) 2.013 3.066 ( 0.000 -0.000 2.013) 2.013 3.079 ( 0.000 -0.000 3.412) 3.412 3.215 ( 0.000 -0.000 2.948) 2.948 3.218 ( -0.000 0.000 -0.412) 0.412 3.235 ( -0.000 0.000 -1.790) 1.790 3.267 ( -0.000 0.000 -0.285) 0.285 3.267 ( -0.000 0.000 -0.285) 0.285 3.270 ( 0.000 -0.000 1.130) 1.130 3.358 ( -0.000 0.000 -0.895) 0.895 3.358 ( -0.000 0.000 -0.895) 0.895 3.509 ( 0.000 -0.000 4.803) 4.803 3.524 ( 0.000 -0.000 2.673) 2.673 3.535 ( 0.000 -0.000 1.475) 1.475 3.583 ( 0.000 -0.000 2.434) 2.434 3.583 ( 0.000 -0.000 2.434) 2.434 3.593 ( -0.000 0.000 -0.890) 0.890 3.679 ( 0.000 -0.000 1.036) 1.036 3.762 ( -0.000 0.000 -0.194) 0.194 3.766 ( -0.000 0.000 -0.120) 0.120 3.767 ( -0.000 0.000 -0.873) 0.873 3.767 ( -0.000 0.000 -0.873) 0.873 3.773 ( -0.000 0.000 -2.813) 2.813 3.908 ( 0.000 -0.000 0.977) 0.977 3.908 ( 0.000 -0.000 0.977) 0.977 3.991 ( 0.000 -0.000 1.150) 1.150 3.991 ( 0.000 -0.000 1.150) 1.150 4.077 ( 0.000 -0.000 0.499) 0.499 4.077 ( 0.000 -0.000 0.499) 0.499 4.154 ( 0.000 -0.000 4.064) 4.064 4.173 ( 0.000 -0.000 0.984) 0.984 4.188 ( -0.000 0.000 -1.444) 1.444 4.188 ( -0.000 0.000 -1.444) 1.444 4.219 ( 0.000 -0.000 3.711) 3.711 4.272 ( 0.000 -0.000 1.354) 1.354 4.272 ( 0.000 -0.000 1.354) 1.354 4.304 ( -0.000 0.000 -1.078) 1.078 4.361 ( -0.000 0.000 -2.692) 2.692 4.362 ( -0.000 0.000 -1.572) 1.572 4.396 ( 0.000 -0.000 2.116) 2.116 4.409 ( -0.000 0.000 -2.758) 2.758 4.409 ( -0.000 0.000 -2.758) 2.758 4.463 ( 0.000 -0.000 0.078) 0.078 4.474 ( 0.000 -0.000 1.155) 1.155 4.474 ( 0.000 -0.000 1.155) 1.155 4.529 ( -0.000 0.000 -0.926) 0.926 4.558 ( -0.000 0.000 -1.907) 1.907 4.563 ( -0.000 0.000 -1.208) 1.208 4.563 ( -0.000 0.000 -1.208) 1.208 4.578 ( -0.000 0.000 -0.421) 0.421 4.616 ( -0.000 0.000 -4.902) 4.902 4.644 ( -0.000 0.000 -2.116) 2.116 4.644 ( -0.000 0.000 -2.116) 2.116 4.806 ( 0.000 -0.000 2.160) 2.160 4.806 ( 0.000 -0.000 2.160) 2.160 4.855 ( -0.000 0.000 -2.690) 2.690 4.860 ( -0.000 0.000 -0.204) 0.204 4.887 ( 0.000 -0.000 1.793) 1.793 4.887 ( 0.000 -0.000 1.793) 1.793 4.997 ( 0.000 -0.000 2.508) 2.508 5.014 ( 0.000 -0.000 2.567) 2.567 5.031 ( -0.000 0.000 -4.274) 4.274 5.031 ( -0.000 0.000 -4.274) 4.274 5.081 ( -0.000 0.000 -0.584) 0.584 5.090 ( 0.000 -0.000 1.905) 1.905 5.113 ( -0.000 0.000 -1.292) 1.292 5.180 ( 0.000 -0.000 1.579) 1.579 5.232 ( -0.000 0.000 -2.425) 2.425 5.299 ( -0.000 0.000 -3.865) 3.865 5.337 ( -0.000 0.000 -0.368) 0.368 5.337 ( -0.000 0.000 -0.368) 0.368 5.370 ( 0.000 -0.000 1.258) 1.258 5.370 ( 0.000 -0.000 1.258) 1.258 5.403 ( 0.000 -0.000 0.472) 0.472 5.463 ( -0.000 0.000 -3.167) 3.167 5.497 ( 0.000 -0.000 2.374) 2.374 5.541 ( 0.000 -0.000 1.391) 1.391 5.541 ( 0.000 -0.000 1.391) 1.391 5.572 ( 0.000 -0.000 1.771) 1.771 5.590 ( -0.000 0.000 -2.218) 2.218 5.629 ( -0.000 0.000 -0.751) 0.751 6.011 ( 0.000 -0.000 1.919) 1.919 6.129 ( -0.000 0.000 -3.151) 3.151 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( -1.543 -1.543 0.000) 2.182 1.546 ( 1.543 1.543 0.000) 2.182 1.556 ( -3.638 -3.638 0.000) 5.146 1.556 ( 3.638 3.638 0.000) 5.146 1.747 ( -1.468 -1.468 0.000) 2.075 1.747 ( 1.468 1.468 0.000) 2.075 1.785 ( -4.470 -4.470 -0.000) 6.321 1.785 ( 4.470 4.470 -0.000) 6.321 1.823 ( -0.651 -0.651 0.000) 0.921 1.823 ( 0.651 0.651 0.000) 0.921 1.879 ( -2.081 -2.081 0.000) 2.943 1.879 ( 2.081 2.081 0.000) 2.943 2.108 ( -0.314 -0.314 0.000) 0.444 2.108 ( 0.314 0.314 0.000) 0.444 2.255 ( -3.042 -3.042 -0.000) 4.302 2.255 ( 3.042 3.042 -0.000) 4.302 2.334 ( -2.410 -2.410 0.000) 3.408 2.334 ( 2.410 2.410 0.000) 3.408 2.488 ( -3.057 -3.057 0.000) 4.324 2.488 ( 3.057 3.057 -0.000) 4.324 2.551 ( -1.506 -1.506 0.000) 2.130 2.551 ( 1.506 1.506 0.000) 2.130 2.604 ( -0.799 -0.799 -0.000) 1.130 2.604 ( 0.799 0.799 -0.000) 1.130 2.689 ( -1.624 -1.624 -0.000) 2.296 2.689 ( 1.624 1.624 -0.000) 2.296 2.696 ( -1.199 -1.199 0.000) 1.695 2.696 ( 1.199 1.199 0.000) 1.695 2.852 ( -0.241 -0.241 -0.000) 0.341 2.852 ( 0.241 0.241 -0.000) 0.341 2.880 ( -1.157 -1.157 0.000) 1.636 2.880 ( 1.157 1.157 0.000) 1.636 2.954 ( -0.832 -0.832 0.000) 1.177 2.954 ( 0.832 0.832 0.000) 1.177 3.019 ( -1.709 -1.709 0.000) 2.417 3.019 ( 1.709 1.709 -0.000) 2.417 3.078 ( -0.230 -0.230 0.000) 0.326 3.078 ( 0.230 0.230 0.000) 0.326 3.108 ( -0.442 -0.442 0.000) 0.626 3.108 ( 0.442 0.442 -0.000) 0.626 3.126 ( -0.023 -0.023 0.000) 0.033 3.126 ( 0.023 0.023 0.000) 0.033 3.216 ( -0.139 -0.139 -0.000) 0.197 3.216 ( 0.139 0.139 0.000) 0.197 3.245 ( -0.964 -0.964 0.000) 1.363 3.245 ( 0.964 0.964 0.000) 1.363 3.345 ( -1.765 -1.765 0.000) 2.497 3.345 ( 1.765 1.765 0.000) 2.497 3.367 ( -0.955 -0.955 0.000) 1.351 3.367 ( 0.955 0.955 0.000) 1.351 3.507 ( -0.720 -0.720 0.000) 1.019 3.507 ( 0.720 0.720 0.000) 1.019 3.514 ( -0.975 -0.975 -0.000) 1.378 3.514 ( 0.975 0.975 -0.000) 1.378 3.590 ( -1.046 -1.046 0.000) 1.479 3.590 ( 1.046 1.046 0.000) 1.479 3.652 ( -2.369 -2.369 0.000) 3.351 3.652 ( 2.369 2.369 0.000) 3.351 3.741 ( -1.192 -1.192 0.000) 1.686 3.741 ( 1.192 1.192 0.000) 1.686 3.765 ( -1.686 -1.686 -0.000) 2.385 3.765 ( 1.686 1.686 -0.000) 2.385 3.781 ( -0.037 -0.037 0.000) 0.053 3.781 ( 0.037 0.037 0.000) 0.053 3.837 ( -0.222 -0.222 0.000) 0.314 3.837 ( 0.222 0.222 0.000) 0.314 3.855 ( -0.737 -0.737 0.000) 1.042 3.855 ( 0.737 0.737 -0.000) 1.042 3.917 ( -0.569 -0.569 0.000) 0.805 3.917 ( 0.569 0.569 0.000) 0.805 4.006 ( -1.695 -1.695 0.000) 2.397 4.006 ( 1.695 1.695 0.000) 2.397 4.149 ( -1.318 -1.318 0.000) 1.864 4.149 ( 1.318 1.318 0.000) 1.864 4.158 ( -1.554 -1.554 -0.000) 2.198 4.158 ( 1.554 1.554 0.000) 2.198 4.363 ( -0.288 -0.288 0.000) 0.407 4.363 ( 0.288 0.288 0.000) 0.407 4.364 ( -1.127 -1.127 -0.000) 1.593 4.364 ( 1.127 1.127 -0.000) 1.593 4.508 ( -0.025 -0.025 0.000) 0.036 4.508 ( 0.025 0.025 0.000) 0.036 4.532 ( -0.523 -0.523 0.000) 0.739 4.532 ( 0.523 0.523 0.000) 0.739 4.576 ( -2.207 -2.207 0.000) 3.121 4.576 ( 2.207 2.207 0.000) 3.121 4.591 ( -0.266 -0.266 -0.000) 0.377 4.591 ( 0.266 0.266 -0.000) 0.377 4.906 ( -0.671 -0.671 -0.000) 0.948 4.906 ( 0.671 0.671 -0.000) 0.948 4.965 ( -0.039 -0.039 0.000) 0.055 4.965 ( 0.039 0.039 0.000) 0.055 4.993 ( -0.345 -0.345 0.000) 0.488 4.993 ( 0.345 0.345 0.000) 0.488 5.063 ( -1.120 -1.120 0.000) 1.583 5.063 ( 1.120 1.120 0.000) 1.583 5.123 ( -0.577 -0.577 0.000) 0.816 5.123 ( 0.577 0.577 0.000) 0.816 5.144 ( -0.837 -0.837 0.000) 1.183 5.144 ( 0.837 0.837 0.000) 1.183 5.191 ( -1.160 -1.160 0.000) 1.641 5.191 ( 1.160 1.160 0.000) 1.641 5.208 ( -0.640 -0.640 0.000) 0.905 5.208 ( 0.640 0.640 0.000) 0.905 5.270 ( -0.231 -0.231 0.000) 0.326 5.270 ( 0.231 0.231 0.000) 0.326 5.346 ( -0.199 -0.199 -0.000) 0.282 5.346 ( 0.199 0.199 -0.000) 0.282 5.431 ( -2.226 -2.226 0.000) 3.148 5.431 ( 2.226 2.226 0.000) 3.148 5.453 ( -0.337 -0.337 0.000) 0.476 5.453 ( 0.337 0.337 0.000) 0.476 5.549 ( -0.927 -0.927 0.000) 1.311 5.549 ( 0.927 0.927 0.000) 1.311 5.589 ( -0.233 -0.233 0.000) 0.330 5.589 ( 0.233 0.233 0.000) 0.330 5.712 ( -0.439 -0.439 0.000) 0.621 5.712 ( 0.439 0.439 0.000) 0.621 5.715 ( -1.401 -1.401 -0.000) 1.982 5.715 ( 1.401 1.401 -0.000) 1.982 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 7.940 -9.408 -0.000) 12.311 1.157 ( 8.041 -7.199 -0.000) 10.793 1.239 ( 7.102 -12.653 -0.000) 14.509 1.294 ( 5.975 -11.441 -0.000) 12.907 1.535 ( 4.231 13.470 0.000) 14.119 1.553 ( 5.405 9.415 0.000) 10.856 1.833 ( -5.613 -4.296 0.000) 7.068 1.875 ( -7.092 -6.045 0.000) 9.319 1.982 ( -2.156 4.341 0.000) 4.847 2.063 ( -5.167 0.944 0.000) 5.252 2.083 ( 5.342 -7.865 -0.000) 9.508 2.109 ( 3.883 -8.673 -0.000) 9.503 2.140 ( 1.962 3.647 0.000) 4.141 2.164 ( 0.671 2.153 0.000) 2.255 2.194 ( 1.804 0.081 -0.000) 1.805 2.224 ( -1.394 0.687 0.000) 1.553 2.261 ( 2.236 1.546 -0.000) 2.718 2.328 ( -1.741 -3.986 -0.000) 4.350 2.343 ( 2.945 -0.654 -0.000) 3.017 2.392 ( -0.497 -3.424 -0.000) 3.460 2.426 ( 2.310 -4.396 -0.000) 4.966 2.489 ( -1.198 -4.129 -0.000) 4.299 2.523 ( 2.220 1.481 -0.000) 2.669 2.552 ( 1.977 0.043 -0.000) 1.977 2.570 ( 1.102 -1.168 -0.000) 1.606 2.581 ( 1.087 0.684 -0.000) 1.284 2.617 ( 0.653 -3.512 -0.000) 3.572 2.658 ( -0.479 -3.435 -0.000) 3.468 2.676 ( 2.266 -2.830 -0.000) 3.625 2.696 ( 2.007 -0.948 -0.000) 2.220 2.779 ( 2.941 -4.661 -0.000) 5.511 2.788 ( 1.922 -3.706 -0.000) 4.175 2.883 ( 2.656 -0.516 -0.000) 2.706 2.911 ( 3.701 -1.501 -0.000) 3.994 2.966 ( 1.517 0.151 -0.000) 1.525 2.988 ( 0.064 5.020 0.000) 5.020 3.039 ( -1.604 -2.107 -0.000) 2.648 3.054 ( 1.527 3.825 0.000) 4.119 3.069 ( -0.248 -1.197 -0.000) 1.222 3.083 ( -1.663 0.654 0.000) 1.787 3.150 ( -0.208 1.864 0.000) 1.875 3.166 ( -0.811 2.096 0.000) 2.247 3.209 ( 0.235 0.550 0.000) 0.598 3.222 ( -0.768 -0.544 0.000) 0.941 3.267 ( 1.903 0.963 -0.000) 2.132 3.316 ( -0.948 1.315 0.000) 1.621 3.324 ( 2.209 -1.074 -0.000) 2.456 3.385 ( 0.060 -3.788 -0.000) 3.789 3.424 ( -0.364 5.945 0.000) 5.956 3.454 ( -2.107 0.611 0.000) 2.194 3.480 ( -2.430 -0.056 0.000) 2.430 3.509 ( -3.681 1.764 0.000) 4.082 3.565 ( 0.966 -0.225 -0.000) 0.992 3.590 ( -0.021 -0.555 -0.000) 0.555 3.619 ( 2.064 1.641 -0.000) 2.637 3.666 ( -2.464 3.810 0.000) 4.537 3.701 ( -0.989 2.275 0.000) 2.481 3.725 ( -0.114 -0.523 -0.000) 0.536 3.768 ( -0.751 3.901 0.000) 3.973 3.780 ( -0.073 1.334 0.000) 1.336 3.824 ( 0.418 4.482 0.000) 4.502 3.857 ( -0.369 5.491 0.000) 5.503 3.877 ( 1.094 0.785 -0.000) 1.346 3.952 ( -7.702 1.001 0.000) 7.767 3.958 ( -0.892 3.255 0.000) 3.375 3.989 ( -1.868 2.337 0.000) 2.991 4.014 ( -4.121 2.857 0.000) 5.014 4.046 ( -2.571 0.900 0.000) 2.724 4.065 ( -4.186 1.228 0.000) 4.363 4.085 ( -5.720 4.820 0.000) 7.480 4.136 ( -5.117 3.117 0.000) 5.991 4.164 ( -4.651 1.274 0.000) 4.822 4.196 ( -10.206 1.773 0.000) 10.359 4.238 ( -1.798 0.127 0.000) 1.803 4.250 ( -5.676 0.230 0.000) 5.680 4.283 ( -3.933 2.024 0.000) 4.424 4.324 ( -3.058 -0.820 0.000) 3.166 4.347 ( -1.383 -0.546 0.000) 1.487 4.384 ( 2.454 -0.921 -0.000) 2.621 4.406 ( 0.867 -1.496 -0.000) 1.729 4.417 ( 3.533 0.238 -0.000) 3.541 4.461 ( 0.403 -1.331 -0.000) 1.391 4.486 ( 1.020 0.098 -0.000) 1.025 4.510 ( -0.944 0.152 0.000) 0.956 4.568 ( -0.788 1.029 0.000) 1.296 4.583 ( 1.865 -0.132 -0.000) 1.870 4.616 ( 0.223 -0.132 -0.000) 0.259 4.697 ( -3.163 -1.373 0.000) 3.448 4.760 ( 6.367 -3.935 -0.000) 7.484 4.807 ( 5.067 -0.715 -0.000) 5.117 4.835 ( 3.287 -1.799 -0.000) 3.747 4.874 ( 3.120 -0.089 -0.000) 3.121 4.917 ( 0.786 -3.734 -0.000) 3.816 4.930 ( 0.531 -3.205 -0.000) 3.249 4.945 ( 1.875 0.282 -0.000) 1.896 4.991 ( 0.951 -2.471 -0.000) 2.647 4.993 ( 1.508 -2.271 -0.000) 2.726 5.004 ( 1.323 -3.120 -0.000) 3.389 5.112 ( 4.131 -0.263 -0.000) 4.139 5.136 ( 1.105 0.013 -0.000) 1.105 5.151 ( 2.539 0.144 -0.000) 2.543 5.174 ( 2.010 -1.878 -0.000) 2.751 5.195 ( 0.244 0.134 -0.000) 0.279 5.217 ( -0.503 -0.889 -0.000) 1.022 5.279 ( 1.119 2.707 0.000) 2.929 5.298 ( -0.485 -0.618 -0.000) 0.785 5.326 ( 2.794 0.035 -0.000) 2.794 5.362 ( -0.734 1.212 0.000) 1.417 5.377 ( 2.153 2.001 -0.000) 2.939 5.413 ( 0.966 -0.201 -0.000) 0.987 5.425 ( 1.453 -2.040 -0.000) 2.504 5.473 ( -0.344 -2.204 -0.000) 2.231 5.531 ( -1.167 -0.017 0.000) 1.167 5.553 ( -0.288 0.099 0.000) 0.305 5.599 ( 0.568 -1.062 -0.000) 1.204 5.621 ( 1.535 -0.741 -0.000) 1.704 5.632 ( -0.240 -2.250 -0.000) 2.263 5.708 ( -1.998 -4.841 -0.000) 5.237 5.825 ( -2.600 7.777 0.000) 8.200 5.882 ( -4.627 4.003 0.000) 6.118 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 6.140 0.000 -0.000) 6.140 1.061 ( 10.676 0.000 -0.000) 10.676 1.180 ( 14.462 0.000 -0.000) 14.462 1.234 ( 10.878 0.000 -0.000) 10.878 1.489 ( -14.371 -0.000 0.000) 14.371 1.501 ( -9.267 -0.000 0.000) 9.267 1.892 ( -1.453 -0.000 0.000) 1.453 1.986 ( 1.461 0.000 -0.000) 1.461 1.992 ( 10.380 0.000 -0.000) 10.380 2.022 ( -0.222 -0.000 0.000) 0.222 2.025 ( 14.921 0.000 -0.000) 14.921 2.078 ( 2.062 0.000 -0.000) 2.062 2.157 ( -4.724 -0.000 0.000) 4.724 2.178 ( 2.214 0.000 -0.000) 2.214 2.180 ( -1.046 -0.000 0.000) 1.046 2.187 ( -3.576 -0.000 0.000) 3.576 2.273 ( -0.581 -0.000 0.000) 0.581 2.300 ( -1.566 -0.000 0.000) 1.566 2.367 ( 8.618 0.000 -0.000) 8.618 2.407 ( -0.225 -0.000 0.000) 0.225 2.416 ( 2.395 0.000 -0.000) 2.395 2.453 ( 1.346 0.000 -0.000) 1.346 2.530 ( 3.434 0.000 -0.000) 3.434 2.538 ( -0.403 -0.000 0.000) 0.403 2.556 ( 2.801 0.000 -0.000) 2.801 2.580 ( -0.800 -0.000 0.000) 0.800 2.612 ( -1.815 -0.000 0.000) 1.815 2.627 ( 1.197 0.000 -0.000) 1.197 2.665 ( 4.181 0.000 -0.000) 4.181 2.688 ( 1.724 0.000 -0.000) 1.724 2.745 ( 6.281 0.000 -0.000) 6.281 2.767 ( 3.518 0.000 -0.000) 3.518 2.857 ( 0.698 0.000 -0.000) 0.698 2.866 ( 0.163 0.000 -0.000) 0.163 2.948 ( -0.506 -0.000 0.000) 0.506 3.012 ( -0.543 -0.000 0.000) 0.543 3.015 ( -6.141 -0.000 0.000) 6.141 3.066 ( 0.131 0.000 -0.000) 0.131 3.067 ( 1.570 0.000 -0.000) 1.570 3.120 ( -1.632 -0.000 0.000) 1.632 3.146 ( -0.074 -0.000 0.000) 0.074 3.180 ( -0.494 -0.000 0.000) 0.494 3.186 ( -1.352 -0.000 0.000) 1.352 3.233 ( -1.425 -0.000 0.000) 1.425 3.236 ( -0.777 -0.000 0.000) 0.777 3.298 ( 1.305 0.000 -0.000) 1.305 3.328 ( -2.088 -0.000 0.000) 2.088 3.388 ( 4.206 0.000 -0.000) 4.206 3.424 ( -7.096 -0.000 0.000) 7.096 3.487 ( -2.577 -0.000 0.000) 2.577 3.500 ( 2.212 0.000 -0.000) 2.212 3.558 ( 0.094 0.000 -0.000) 0.094 3.565 ( -3.145 -0.000 0.000) 3.145 3.570 ( 1.642 0.000 -0.000) 1.642 3.600 ( -3.030 -0.000 0.000) 3.030 3.695 ( -4.734 -0.000 0.000) 4.734 3.715 ( -2.642 -0.000 0.000) 2.642 3.719 ( 0.481 0.000 -0.000) 0.481 3.753 ( -2.664 -0.000 0.000) 2.664 3.787 ( -0.787 -0.000 0.000) 0.787 3.834 ( -2.018 -0.000 0.000) 2.018 3.850 ( -7.282 -0.000 0.000) 7.282 3.859 ( -2.486 -0.000 0.000) 2.486 3.955 ( -2.170 -0.000 0.000) 2.170 4.004 ( -5.930 -0.000 0.000) 5.930 4.038 ( -0.195 -0.000 0.000) 0.195 4.059 ( -0.856 -0.000 0.000) 0.856 4.071 ( -3.004 -0.000 0.000) 3.004 4.142 ( 1.097 0.000 -0.000) 1.097 4.152 ( -2.901 -0.000 0.000) 2.901 4.202 ( 0.941 0.000 -0.000) 0.941 4.213 ( -4.314 -0.000 0.000) 4.314 4.238 ( -2.006 -0.000 0.000) 2.006 4.287 ( 0.195 0.000 -0.000) 0.195 4.304 ( -0.417 -0.000 0.000) 0.417 4.343 ( 1.821 0.000 -0.000) 1.821 4.344 ( -0.296 -0.000 0.000) 0.296 4.375 ( 2.381 0.000 -0.000) 2.381 4.394 ( -1.895 -0.000 0.000) 1.895 4.395 ( -0.691 -0.000 0.000) 0.691 4.441 ( 1.410 0.000 -0.000) 1.410 4.462 ( -0.861 -0.000 0.000) 0.861 4.464 ( 1.966 0.000 -0.000) 1.966 4.507 ( 1.704 0.000 -0.000) 1.704 4.558 ( -0.143 -0.000 0.000) 0.143 4.578 ( 0.693 0.000 -0.000) 0.693 4.631 ( -0.834 -0.000 0.000) 0.834 4.640 ( 2.199 0.000 -0.000) 2.199 4.677 ( -1.355 -0.000 0.000) 1.355 4.760 ( 3.007 0.000 -0.000) 3.007 4.803 ( 0.724 0.000 -0.000) 0.724 4.850 ( 1.806 0.000 -0.000) 1.806 4.891 ( 0.805 0.000 -0.000) 0.805 4.939 ( 2.723 0.000 -0.000) 2.723 4.947 ( 2.383 0.000 -0.000) 2.383 4.977 ( 4.241 0.000 -0.000) 4.241 4.980 ( 0.229 0.000 -0.000) 0.229 4.990 ( 2.666 0.000 -0.000) 2.666 5.055 ( 0.855 0.000 -0.000) 0.855 5.111 ( 1.539 0.000 -0.000) 1.539 5.136 ( -0.328 -0.000 0.000) 0.328 5.138 ( 0.576 0.000 -0.000) 0.576 5.208 ( -0.848 -0.000 0.000) 0.848 5.224 ( 1.359 0.000 -0.000) 1.359 5.262 ( -3.546 -0.000 0.000) 3.546 5.281 ( -0.510 -0.000 0.000) 0.510 5.307 ( 0.325 0.000 -0.000) 0.325 5.344 ( -2.533 -0.000 0.000) 2.533 5.381 ( -0.123 -0.000 0.000) 0.123 5.406 ( 1.661 0.000 -0.000) 1.661 5.406 ( 1.918 0.000 -0.000) 1.918 5.470 ( -0.178 -0.000 0.000) 0.178 5.553 ( 0.314 0.000 -0.000) 0.314 5.555 ( 0.957 0.000 -0.000) 0.957 5.585 ( 4.167 0.000 -0.000) 4.167 5.606 ( -0.059 -0.000 0.000) 0.059 5.639 ( 2.662 0.000 -0.000) 2.662 5.731 ( 5.131 0.000 -0.000) 5.131 5.855 ( -8.604 -0.000 0.000) 8.604 5.929 ( -4.721 -0.000 0.000) 4.721 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 5.886 -8.172 -0.000) 10.071 0.985 ( 8.172 -5.886 -0.000) 10.071 1.058 ( 6.988 -11.246 -0.000) 13.240 1.058 ( 11.246 -6.988 -0.000) 13.240 1.712 ( -2.856 -2.795 0.000) 3.996 1.712 ( 2.795 2.856 0.000) 3.996 1.772 ( -5.848 -3.296 0.000) 6.713 1.772 ( 3.296 5.848 0.000) 6.713 1.903 ( 5.679 -5.823 0.000) 8.133 1.903 ( 5.823 -5.679 0.000) 8.133 2.083 ( -3.714 2.189 0.000) 4.311 2.083 ( -2.189 3.714 0.000) 4.311 2.151 ( 1.119 -7.613 -0.000) 7.695 2.151 ( 7.613 -1.119 -0.000) 7.695 2.226 ( -1.685 -0.047 0.000) 1.685 2.226 ( 0.047 1.685 0.000) 1.685 2.303 ( -3.205 0.635 0.000) 3.267 2.303 ( -0.635 3.205 0.000) 3.267 2.336 ( 0.769 -0.839 0.000) 1.138 2.336 ( 0.839 -0.769 0.000) 1.138 2.425 ( -0.398 -1.269 0.000) 1.330 2.425 ( 1.269 0.398 0.000) 1.330 2.521 ( 2.060 -2.310 0.000) 3.095 2.521 ( 2.310 -2.060 0.000) 3.095 2.549 ( 0.666 -1.339 0.000) 1.496 2.549 ( 1.339 -0.666 0.000) 1.496 2.598 ( 0.146 -1.138 0.000) 1.147 2.598 ( 1.138 -0.146 0.000) 1.147 2.660 ( -0.447 -2.262 -0.000) 2.306 2.660 ( 2.262 0.447 -0.000) 2.306 2.731 ( 0.398 -3.209 -0.000) 3.233 2.731 ( 3.209 -0.398 -0.000) 3.233 2.831 ( 4.228 -4.451 0.000) 6.139 2.831 ( 4.451 -4.228 0.000) 6.139 2.982 ( -1.144 -3.480 -0.000) 3.663 2.982 ( 3.480 1.144 -0.000) 3.663 3.033 ( -1.111 0.298 0.000) 1.150 3.033 ( -0.298 1.111 0.000) 1.150 3.112 ( -1.699 -0.827 0.000) 1.890 3.112 ( 0.827 1.699 0.000) 1.890 3.201 ( -1.488 0.405 0.000) 1.543 3.201 ( -0.405 1.488 0.000) 1.543 3.224 ( -1.673 0.353 0.000) 1.710 3.224 ( -0.353 1.673 0.000) 1.710 3.303 ( 0.361 -1.287 0.000) 1.337 3.303 ( 1.287 -0.361 0.000) 1.337 3.341 ( -1.849 -0.505 0.000) 1.916 3.341 ( 0.505 1.849 0.000) 1.916 3.480 ( -3.955 0.486 0.000) 3.985 3.480 ( -0.486 3.955 0.000) 3.985 3.534 ( -3.134 0.748 0.000) 3.222 3.534 ( -0.748 3.134 0.000) 3.222 3.568 ( -1.675 -0.151 0.000) 1.682 3.568 ( 0.151 1.675 0.000) 1.682 3.674 ( -1.959 -0.048 0.000) 1.959 3.674 ( 0.048 1.959 0.000) 1.959 3.743 ( -1.610 0.596 0.000) 1.717 3.743 ( -0.596 1.610 0.000) 1.717 3.801 ( 0.352 -0.356 0.000) 0.501 3.801 ( 0.356 -0.352 0.000) 0.501 3.896 ( -2.599 0.406 0.000) 2.631 3.896 ( -0.406 2.599 0.000) 2.631 3.983 ( -4.540 1.477 0.000) 4.774 3.983 ( -1.477 4.540 0.000) 4.774 4.019 ( -3.290 0.204 0.000) 3.297 4.019 ( -0.204 3.290 0.000) 3.297 4.044 ( -4.718 1.645 0.000) 4.996 4.044 ( -1.645 4.718 0.000) 4.996 4.179 ( -6.422 2.352 0.000) 6.839 4.179 ( -2.352 6.422 0.000) 6.839 4.215 ( -1.931 1.845 0.000) 2.671 4.215 ( -1.845 1.931 0.000) 2.671 4.254 ( -5.361 4.914 0.000) 7.273 4.254 ( -4.914 5.361 0.000) 7.273 4.290 ( -4.195 0.754 0.000) 4.262 4.290 ( -0.754 4.195 0.000) 4.262 4.333 ( -1.967 -1.034 0.000) 2.222 4.333 ( 1.034 1.967 0.000) 2.222 4.386 ( -0.812 -1.581 -0.000) 1.777 4.386 ( 1.581 0.812 -0.000) 1.777 4.426 ( -1.732 -2.023 0.000) 2.663 4.426 ( 2.023 1.732 0.000) 2.663 4.501 ( -1.238 -1.193 0.000) 1.719 4.501 ( 1.193 1.238 0.000) 1.719 4.575 ( 0.074 -0.829 -0.000) 0.832 4.575 ( 0.829 -0.074 -0.000) 0.832 4.648 ( -1.607 -3.639 0.000) 3.979 4.648 ( 3.639 1.607 0.000) 3.979 4.718 ( 1.078 -5.944 -0.000) 6.041 4.718 ( 5.944 -1.078 -0.000) 6.041 4.833 ( -1.075 -4.938 -0.000) 5.054 4.833 ( 4.938 1.075 -0.000) 5.054 4.875 ( -0.026 -1.644 -0.000) 1.644 4.875 ( 1.644 0.026 -0.000) 1.644 4.937 ( 1.200 -2.093 0.000) 2.413 4.937 ( 2.093 -1.200 0.000) 2.413 4.968 ( 0.853 -1.460 0.000) 1.691 4.968 ( 1.460 -0.853 0.000) 1.691 5.090 ( 1.915 -2.783 -0.000) 3.378 5.090 ( 2.783 -1.915 -0.000) 3.378 5.148 ( 0.553 -3.794 -0.000) 3.834 5.148 ( 3.794 -0.553 -0.000) 3.834 5.185 ( -0.830 -1.414 0.000) 1.640 5.185 ( 1.414 0.830 0.000) 1.640 5.299 ( 1.316 -1.702 0.000) 2.151 5.299 ( 1.702 -1.316 0.000) 2.151 5.321 ( -0.773 -1.439 0.000) 1.633 5.321 ( 1.439 0.773 0.000) 1.633 5.399 ( -0.398 -1.730 -0.000) 1.775 5.399 ( 1.730 0.398 -0.000) 1.775 5.432 ( -1.013 -1.669 -0.000) 1.952 5.432 ( 1.669 1.013 -0.000) 1.952 5.549 ( -0.344 -0.155 0.000) 0.377 5.549 ( 0.155 0.344 0.000) 0.377 5.582 ( 0.436 -1.944 -0.000) 1.992 5.582 ( 1.944 -0.436 -0.000) 1.992 5.630 ( 0.040 -2.226 0.000) 2.226 5.630 ( 2.226 -0.040 0.000) 2.226 5.958 ( -5.084 4.373 0.000) 6.706 5.958 ( -4.373 5.084 0.000) 6.706 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 6.058 0.000 -0.000) 6.058 0.915 ( 6.023 0.000 -0.000) 6.023 0.941 ( 9.885 0.000 -0.000) 9.885 0.996 ( 12.481 0.000 -0.000) 12.481 1.644 ( 0.933 0.000 -0.000) 0.933 1.717 ( -8.870 -0.000 0.000) 8.870 1.719 ( 12.696 0.000 -0.000) 12.696 1.823 ( -2.175 -0.000 0.000) 2.175 1.881 ( 1.709 0.000 -0.000) 1.709 1.971 ( 3.969 0.000 -0.000) 3.969 1.971 ( -0.136 -0.000 0.000) 0.136 2.122 ( -3.875 -0.000 0.000) 3.875 2.126 ( 9.199 0.000 -0.000) 9.199 2.180 ( -0.580 -0.000 0.000) 0.580 2.203 ( -0.869 -0.000 0.000) 0.869 2.225 ( -2.998 -0.000 0.000) 2.998 2.296 ( -2.533 -0.000 0.000) 2.533 2.318 ( 1.104 0.000 -0.000) 1.104 2.321 ( 5.066 0.000 -0.000) 5.066 2.362 ( 0.492 0.000 -0.000) 0.492 2.413 ( -4.609 -0.000 0.000) 4.609 2.439 ( -1.728 -0.000 0.000) 1.728 2.475 ( 1.946 0.000 -0.000) 1.946 2.514 ( 1.599 0.000 -0.000) 1.599 2.528 ( 2.100 0.000 -0.000) 2.100 2.556 ( 5.132 0.000 -0.000) 5.132 2.582 ( 0.256 0.000 -0.000) 0.256 2.629 ( 2.858 0.000 -0.000) 2.858 2.634 ( -1.709 -0.000 0.000) 1.709 2.667 ( 0.181 0.000 -0.000) 0.181 2.670 ( -1.382 -0.000 0.000) 1.382 2.734 ( 1.114 0.000 -0.000) 1.114 2.774 ( 7.196 0.000 -0.000) 7.196 2.791 ( 5.486 0.000 -0.000) 5.486 2.940 ( 0.098 0.000 -0.000) 0.098 3.002 ( 4.827 0.000 -0.000) 4.827 3.034 ( -2.072 -0.000 0.000) 2.072 3.072 ( -1.420 -0.000 0.000) 1.420 3.072 ( -1.161 -0.000 0.000) 1.161 3.128 ( 1.673 0.000 -0.000) 1.673 3.205 ( -2.033 -0.000 0.000) 2.033 3.208 ( -0.673 -0.000 0.000) 0.673 3.223 ( -2.654 -0.000 0.000) 2.654 3.250 ( -0.400 -0.000 0.000) 0.400 3.281 ( 1.040 0.000 -0.000) 1.040 3.316 ( 3.131 0.000 -0.000) 3.131 3.318 ( -4.562 -0.000 0.000) 4.562 3.354 ( -0.039 -0.000 0.000) 0.039 3.484 ( -3.364 -0.000 0.000) 3.364 3.526 ( -1.799 -0.000 0.000) 1.799 3.535 ( -3.629 -0.000 0.000) 3.629 3.559 ( -0.444 -0.000 0.000) 0.444 3.571 ( -2.548 -0.000 0.000) 2.548 3.621 ( -1.006 -0.000 0.000) 1.006 3.669 ( -3.637 -0.000 0.000) 3.637 3.693 ( -0.671 -0.000 0.000) 0.671 3.744 ( -0.955 -0.000 0.000) 0.955 3.770 ( 0.699 0.000 -0.000) 0.699 3.781 ( -0.418 -0.000 0.000) 0.418 3.788 ( 0.587 0.000 -0.000) 0.587 3.884 ( -3.245 -0.000 0.000) 3.245 3.920 ( -2.136 -0.000 0.000) 2.136 3.991 ( -1.910 -0.000 0.000) 1.910 3.998 ( -2.937 -0.000 0.000) 2.937 4.043 ( -2.168 -0.000 0.000) 2.168 4.050 ( -4.087 -0.000 0.000) 4.087 4.105 ( 0.683 0.000 -0.000) 0.683 4.112 ( -3.689 -0.000 0.000) 3.689 4.203 ( -1.038 -0.000 0.000) 1.038 4.214 ( -3.015 -0.000 0.000) 3.015 4.217 ( -4.910 -0.000 0.000) 4.910 4.280 ( -1.304 -0.000 0.000) 1.304 4.282 ( -1.309 -0.000 0.000) 1.309 4.290 ( -3.928 -0.000 0.000) 3.928 4.305 ( -1.345 -0.000 0.000) 1.345 4.321 ( -0.648 -0.000 0.000) 0.648 4.343 ( 0.570 0.000 -0.000) 0.570 4.363 ( -0.078 -0.000 0.000) 0.078 4.420 ( 2.192 0.000 -0.000) 2.192 4.431 ( -1.978 -0.000 0.000) 1.978 4.440 ( -2.030 -0.000 0.000) 2.030 4.449 ( -3.415 -0.000 0.000) 3.415 4.463 ( -0.242 -0.000 0.000) 0.242 4.511 ( -1.484 -0.000 0.000) 1.484 4.554 ( 0.347 0.000 -0.000) 0.347 4.572 ( -0.450 -0.000 0.000) 0.450 4.593 ( 2.550 0.000 -0.000) 2.550 4.619 ( 2.073 0.000 -0.000) 2.073 4.669 ( 3.922 0.000 -0.000) 3.922 4.714 ( 7.117 0.000 -0.000) 7.117 4.754 ( -3.039 -0.000 0.000) 3.039 4.861 ( 1.372 0.000 -0.000) 1.372 4.867 ( -2.693 -0.000 0.000) 2.693 4.894 ( 2.409 0.000 -0.000) 2.409 4.908 ( 1.452 0.000 -0.000) 1.452 4.912 ( 1.749 0.000 -0.000) 1.749 4.950 ( 2.142 0.000 -0.000) 2.142 4.969 ( 0.625 0.000 -0.000) 0.625 5.042 ( 0.467 0.000 -0.000) 0.467 5.067 ( 2.007 0.000 -0.000) 2.007 5.112 ( 2.186 0.000 -0.000) 2.186 5.135 ( 2.701 0.000 -0.000) 2.701 5.171 ( 1.618 0.000 -0.000) 1.618 5.203 ( 1.535 0.000 -0.000) 1.535 5.257 ( 2.624 0.000 -0.000) 2.624 5.273 ( 3.439 0.000 -0.000) 3.439 5.316 ( -1.668 -0.000 0.000) 1.668 5.338 ( 0.683 0.000 -0.000) 0.683 5.376 ( 0.060 0.000 -0.000) 0.060 5.399 ( -1.667 -0.000 0.000) 1.667 5.425 ( 3.232 0.000 -0.000) 3.232 5.432 ( 0.134 0.000 -0.000) 0.134 5.539 ( -0.558 -0.000 0.000) 0.558 5.544 ( 0.069 0.000 -0.000) 0.069 5.569 ( 0.606 0.000 -0.000) 0.606 5.581 ( 2.496 0.000 -0.000) 2.496 5.602 ( 0.072 0.000 -0.000) 0.072 5.642 ( 3.979 0.000 -0.000) 3.979 5.999 ( -6.133 -0.000 0.000) 6.133 6.017 ( -4.183 -0.000 0.000) 4.183 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -0.000 0.000 -0.000) 0.000 0.840 ( -0.000 0.000 -0.000) 0.000 0.853 ( 0.000 -0.000 0.000) 0.000 0.853 ( 0.000 -0.000 0.000) 0.000 1.588 ( -0.000 0.000 -38.704) 38.704 1.588 ( 0.000 -0.000 38.704) 38.704 1.848 ( 0.000 -0.000 0.000) 0.000 1.848 ( 0.000 -0.000 0.000) 0.000 1.929 ( -0.000 0.000 -0.673) 0.673 1.929 ( 0.000 -0.000 0.673) 0.673 1.973 ( 0.000 -0.000 0.000) 0.000 1.973 ( 0.000 -0.000 0.000) 0.000 2.204 ( -0.000 0.000 -3.081) 3.081 2.204 ( 0.000 -0.000 3.081) 3.081 2.211 ( 0.000 -0.000 0.000) 0.000 2.211 ( 0.000 -0.000 0.000) 0.000 2.262 ( -0.000 0.000 -3.384) 3.384 2.262 ( 0.000 -0.000 3.384) 3.384 2.348 ( 0.000 -0.000 0.000) 0.000 2.348 ( 0.000 -0.000 0.000) 0.000 2.474 ( -0.000 0.000 -0.885) 0.885 2.474 ( 0.000 -0.000 0.885) 0.885 2.484 ( 0.000 -0.000 0.000) 0.000 2.484 ( 0.000 -0.000 0.000) 0.000 2.498 ( 0.000 -0.000 0.000) 0.000 2.498 ( 0.000 -0.000 0.000) 0.000 2.606 ( -0.000 0.000 -7.940) 7.940 2.606 ( 0.000 -0.000 7.940) 7.940 2.644 ( 0.000 -0.000 0.000) 0.000 2.644 ( 0.000 -0.000 0.000) 0.000 2.696 ( -0.000 0.000 -6.001) 6.001 2.696 ( 0.000 -0.000 6.001) 6.001 2.718 ( 0.000 -0.000 0.000) 0.000 2.718 ( 0.000 -0.000 0.000) 0.000 2.945 ( 0.000 -0.000 0.000) 0.000 2.945 ( 0.000 -0.000 0.000) 0.000 3.080 ( -0.000 0.000 -1.784) 1.784 3.080 ( 0.000 -0.000 1.784) 1.784 3.088 ( 0.000 -0.000 0.000) 0.000 3.088 ( 0.000 -0.000 0.000) 0.000 3.215 ( -0.000 0.000 -1.512) 1.512 3.215 ( 0.000 -0.000 1.512) 1.512 3.264 ( -0.000 0.000 -1.569) 1.569 3.264 ( 0.000 -0.000 1.569) 1.569 3.269 ( 0.000 -0.000 0.000) 0.000 3.269 ( 0.000 -0.000 0.000) 0.000 3.341 ( 0.000 -0.000 0.000) 0.000 3.341 ( 0.000 -0.000 0.000) 0.000 3.550 ( -0.000 0.000 -0.114) 0.114 3.550 ( 0.000 -0.000 0.114) 0.114 3.567 ( -0.000 0.000 -1.754) 1.754 3.567 ( 0.000 -0.000 1.754) 1.754 3.616 ( 0.000 -0.000 0.000) 0.000 3.616 ( 0.000 -0.000 0.000) 0.000 3.714 ( -0.000 0.000 -2.700) 2.700 3.714 ( 0.000 -0.000 2.700) 2.700 3.756 ( 0.000 -0.000 0.000) 0.000 3.756 ( 0.000 -0.000 0.000) 0.000 3.770 ( -0.000 0.000 -0.217) 0.217 3.770 ( 0.000 -0.000 0.217) 0.217 3.917 ( 0.000 -0.000 0.000) 0.000 3.917 ( 0.000 -0.000 0.000) 0.000 4.000 ( 0.000 -0.000 0.000) 0.000 4.000 ( 0.000 -0.000 0.000) 0.000 4.103 ( 0.000 -0.000 0.000) 0.000 4.103 ( 0.000 -0.000 0.000) 0.000 4.153 ( 0.000 -0.000 0.000) 0.000 4.153 ( 0.000 -0.000 0.000) 0.000 4.194 ( -0.000 0.000 -0.477) 0.477 4.194 ( 0.000 -0.000 0.477) 0.477 4.296 ( -0.000 0.000 -3.915) 3.915 4.296 ( 0.000 -0.000 3.915) 3.915 4.314 ( -0.000 0.000 -2.404) 2.404 4.314 ( 0.000 -0.000 2.404) 2.404 4.322 ( 0.000 -0.000 0.000) 0.000 4.322 ( 0.000 -0.000 0.000) 0.000 4.344 ( -0.000 0.000 -0.000) 0.000 4.344 ( -0.000 0.000 -0.000) 0.000 4.455 ( -0.000 0.000 -2.696) 2.696 4.455 ( 0.000 -0.000 2.696) 2.696 4.492 ( 0.000 -0.000 0.000) 0.000 4.492 ( 0.000 -0.000 0.000) 0.000 4.517 ( -0.000 0.000 -1.106) 1.106 4.517 ( 0.000 -0.000 1.106) 1.106 4.551 ( 0.000 -0.000 0.000) 0.000 4.551 ( 0.000 -0.000 0.000) 0.000 4.570 ( -0.000 0.000 -0.408) 0.408 4.570 ( 0.000 -0.000 0.408) 0.408 4.612 ( 0.000 -0.000 0.000) 0.000 4.612 ( 0.000 -0.000 0.000) 0.000 4.833 ( -0.000 0.000 -0.986) 0.986 4.833 ( 0.000 -0.000 0.986) 0.986 4.846 ( 0.000 -0.000 0.000) 0.000 4.846 ( 0.000 -0.000 0.000) 0.000 4.916 ( 0.000 -0.000 0.000) 0.000 4.916 ( 0.000 -0.000 0.000) 0.000 4.962 ( 0.000 -0.000 0.000) 0.000 4.962 ( 0.000 -0.000 0.000) 0.000 5.037 ( -0.000 0.000 -1.241) 1.241 5.037 ( 0.000 -0.000 1.241) 1.241 5.081 ( -0.000 0.000 -1.423) 1.423 5.081 ( 0.000 -0.000 1.423) 1.423 5.164 ( -0.000 0.000 -4.358) 4.358 5.164 ( 0.000 -0.000 4.358) 4.358 5.226 ( -0.000 0.000 -3.376) 3.376 5.226 ( 0.000 -0.000 3.376) 3.376 5.333 ( 0.000 -0.000 0.000) 0.000 5.333 ( 0.000 -0.000 0.000) 0.000 5.385 ( 0.000 -0.000 0.000) 0.000 5.385 ( 0.000 -0.000 0.000) 0.000 5.417 ( -0.000 0.000 -1.407) 1.407 5.417 ( 0.000 -0.000 1.407) 1.407 5.545 ( -0.000 0.000 -2.454) 2.454 5.545 ( 0.000 -0.000 2.454) 2.454 5.557 ( 0.000 -0.000 0.000) 0.000 5.557 ( 0.000 -0.000 0.000) 0.000 5.605 ( -0.000 0.000 -1.627) 1.627 5.605 ( 0.000 -0.000 1.627) 1.627 6.063 ( -0.000 0.000 -3.396) 3.396 6.063 ( 0.000 -0.000 3.396) 3.396 =================== 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 3/17280 10.0 447.862 447.862 364.796 -0.000 0.000 0.000 3/17280 20.0 65.985 65.985 55.153 -0.000 0.000 0.000 3/17280 30.0 20.716 20.716 17.621 -0.000 0.000 0.000 3/17280 40.0 10.207 10.207 8.715 -0.000 0.000 0.000 3/17280 50.0 6.413 6.413 5.450 -0.000 0.000 0.000 3/17280 60.0 4.622 4.622 3.894 -0.000 0.000 0.000 3/17280 70.0 3.617 3.617 3.018 -0.000 0.000 0.000 3/17280 80.0 2.982 2.982 2.465 -0.000 0.000 0.000 3/17280 90.0 2.546 2.546 2.086 -0.000 0.000 0.000 3/17280 100.0 2.227 2.227 1.812 -0.000 0.000 0.000 3/17280 110.0 1.984 1.984 1.604 -0.000 0.000 0.000 3/17280 120.0 1.791 1.791 1.440 -0.000 0.000 0.000 3/17280 130.0 1.635 1.635 1.308 -0.000 0.000 0.000 3/17280 140.0 1.505 1.505 1.199 -0.000 0.000 0.000 3/17280 150.0 1.395 1.395 1.108 -0.000 0.000 0.000 3/17280 160.0 1.301 1.301 1.030 -0.000 0.000 0.000 3/17280 170.0 1.219 1.219 0.963 -0.000 0.000 0.000 3/17280 180.0 1.147 1.147 0.904 -0.000 0.000 0.000 3/17280 190.0 1.084 1.084 0.852 -0.000 0.000 0.000 3/17280 200.0 1.027 1.027 0.806 -0.000 0.000 0.000 3/17280 210.0 0.976 0.976 0.765 -0.000 0.000 0.000 3/17280 220.0 0.930 0.930 0.728 -0.000 0.000 0.000 3/17280 230.0 0.888 0.888 0.695 -0.000 0.000 0.000 3/17280 240.0 0.850 0.850 0.664 -0.000 0.000 0.000 3/17280 250.0 0.816 0.816 0.636 -0.000 0.000 0.000 3/17280 260.0 0.784 0.784 0.611 -0.000 0.000 0.000 3/17280 270.0 0.754 0.754 0.587 -0.000 0.000 0.000 3/17280 280.0 0.727 0.727 0.565 -0.000 0.000 0.000 3/17280 290.0 0.701 0.701 0.545 -0.000 0.000 0.000 3/17280 300.0 0.677 0.677 0.526 -0.000 0.000 0.000 3/17280 310.0 0.655 0.655 0.509 -0.000 0.000 0.000 3/17280 320.0 0.635 0.635 0.493 -0.000 0.000 0.000 3/17280 330.0 0.615 0.615 0.477 -0.000 0.000 0.000 3/17280 340.0 0.597 0.597 0.463 -0.000 0.000 0.000 3/17280 350.0 0.580 0.580 0.449 -0.000 0.000 0.000 3/17280 360.0 0.563 0.563 0.437 -0.000 0.000 0.000 3/17280 370.0 0.548 0.548 0.425 -0.000 0.000 0.000 3/17280 380.0 0.534 0.534 0.413 -0.000 0.000 0.000 3/17280 390.0 0.520 0.520 0.402 -0.000 0.000 0.000 3/17280 400.0 0.507 0.507 0.392 -0.000 0.000 0.000 3/17280 410.0 0.494 0.494 0.382 -0.000 0.000 0.000 3/17280 420.0 0.483 0.483 0.373 -0.000 0.000 0.000 3/17280 430.0 0.471 0.471 0.364 -0.000 0.000 0.000 3/17280 440.0 0.461 0.461 0.356 -0.000 0.000 0.000 3/17280 450.0 0.450 0.450 0.348 -0.000 0.000 0.000 3/17280 460.0 0.441 0.441 0.340 -0.000 0.000 0.000 3/17280 470.0 0.431 0.431 0.333 -0.000 0.000 0.000 3/17280 480.0 0.422 0.422 0.326 -0.000 0.000 0.000 3/17280 490.0 0.414 0.414 0.319 -0.000 0.000 0.000 3/17280 500.0 0.405 0.405 0.313 -0.000 0.000 0.000 3/17280 510.0 0.397 0.397 0.307 -0.000 0.000 0.000 3/17280 520.0 0.390 0.390 0.301 -0.000 0.000 0.000 3/17280 530.0 0.382 0.382 0.295 -0.000 0.000 0.000 3/17280 540.0 0.375 0.375 0.289 -0.000 0.000 0.000 3/17280 550.0 0.368 0.368 0.284 -0.000 0.000 0.000 3/17280 560.0 0.362 0.362 0.279 -0.000 0.000 0.000 3/17280 570.0 0.355 0.355 0.274 -0.000 0.000 0.000 3/17280 580.0 0.349 0.349 0.269 -0.000 0.000 0.000 3/17280 590.0 0.343 0.343 0.265 -0.000 0.000 0.000 3/17280 600.0 0.338 0.338 0.260 -0.000 0.000 0.000 3/17280 610.0 0.332 0.332 0.256 -0.000 0.000 0.000 3/17280 620.0 0.327 0.327 0.252 -0.000 0.000 0.000 3/17280 630.0 0.322 0.322 0.248 -0.000 0.000 0.000 3/17280 640.0 0.317 0.317 0.244 -0.000 0.000 0.000 3/17280 650.0 0.312 0.312 0.240 -0.000 0.000 0.000 3/17280 660.0 0.307 0.307 0.237 -0.000 0.000 0.000 3/17280 670.0 0.302 0.302 0.233 -0.000 0.000 0.000 3/17280 680.0 0.298 0.298 0.230 -0.000 0.000 0.000 3/17280 690.0 0.294 0.294 0.226 -0.000 0.000 0.000 3/17280 700.0 0.289 0.289 0.223 -0.000 0.000 0.000 3/17280 710.0 0.285 0.285 0.220 -0.000 0.000 0.000 3/17280 720.0 0.281 0.281 0.217 -0.000 0.000 0.000 3/17280 730.0 0.278 0.278 0.214 -0.000 0.000 0.000 3/17280 740.0 0.274 0.274 0.211 -0.000 0.000 0.000 3/17280 750.0 0.270 0.270 0.208 -0.000 0.000 0.000 3/17280 760.0 0.267 0.267 0.205 -0.000 0.000 0.000 3/17280 770.0 0.263 0.263 0.203 -0.000 0.000 0.000 3/17280 780.0 0.260 0.260 0.200 -0.000 0.000 0.000 3/17280 790.0 0.257 0.257 0.197 -0.000 0.000 0.000 3/17280 800.0 0.253 0.253 0.195 -0.000 0.000 0.000 3/17280 810.0 0.250 0.250 0.193 -0.000 0.000 0.000 3/17280 820.0 0.247 0.247 0.190 -0.000 0.000 0.000 3/17280 830.0 0.244 0.244 0.188 -0.000 0.000 0.000 3/17280 840.0 0.241 0.241 0.186 -0.000 0.000 0.000 3/17280 850.0 0.238 0.238 0.183 -0.000 0.000 0.000 3/17280 860.0 0.236 0.236 0.181 -0.000 0.000 0.000 3/17280 870.0 0.233 0.233 0.179 -0.000 0.000 0.000 3/17280 880.0 0.230 0.230 0.177 -0.000 0.000 0.000 3/17280 890.0 0.228 0.228 0.175 -0.000 0.000 0.000 3/17280 900.0 0.225 0.225 0.173 -0.000 0.000 0.000 3/17280 910.0 0.223 0.223 0.171 -0.000 0.000 0.000 3/17280 920.0 0.220 0.220 0.169 -0.000 0.000 0.000 3/17280 930.0 0.218 0.218 0.168 -0.000 0.000 0.000 3/17280 940.0 0.216 0.216 0.166 -0.000 0.000 0.000 3/17280 950.0 0.213 0.213 0.164 -0.000 0.000 0.000 3/17280 960.0 0.211 0.211 0.162 -0.000 0.000 0.000 3/17280 970.0 0.209 0.209 0.161 -0.000 0.000 0.000 3/17280 980.0 0.207 0.207 0.159 -0.000 0.000 0.000 3/17280 990.0 0.205 0.205 0.157 -0.000 0.000 0.000 3/17280 1000.0 0.203 0.203 0.156 -0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:21:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|