----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:28:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.678365213923525 0.000000000000000 0.000000000000000 b -2.839182606961762 4.917608527223631 0.000000000000000 c 0.000000000000000 0.000000000000000 22.941173240000001 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.14058918613955 87.620 *2 Sr 0.66666666666667 0.33333333333333 0.47087450249662 87.620 *3 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 4 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 5 Sr 0.66666666666667 0.33333333333333 0.64058918613955 87.620 6 Sr 0.66666666666667 0.33333333333333 0.97087450249662 87.620 7 Sr 0.33333333333333 0.66666666666667 0.02912549750338 87.620 8 Sr 0.33333333333333 0.66666666666667 0.35941081386045 87.620 9 Sr 0.33333333333333 0.66666666666667 0.52912549750338 87.620 10 Sr 0.33333333333333 0.66666666666667 0.85941081386045 87.620 *11 Nb 0.66666666666667 0.33333333333333 0.30280565244715 92.906 *12 Nb 0.00000000000000 0.00000000000000 0.09053140415879 92.906 13 Nb 0.00000000000000 0.00000000000000 0.40946859584121 92.906 14 Nb 0.00000000000000 0.00000000000000 0.59053140415879 92.906 15 Nb 0.00000000000000 0.00000000000000 0.90946859584121 92.906 16 Nb 0.66666666666667 0.33333333333333 0.80280565244715 92.906 17 Nb 0.33333333333333 0.66666666666667 0.19719434755285 92.906 18 Nb 0.33333333333333 0.66666666666667 0.69719434755285 92.906 *19 O 0.33500677106674 0.09772322393981 0.55513227162806 15.999 *20 O 0.32945296919055 0.11305821637148 0.34632068643587 15.999 *21 O 0.45143584715832 0.00000000000000 0.75000000000000 15.999 22 O 0.54856415284168 0.00000000000000 0.25000000000000 15.999 23 O 0.32945296919055 0.21639475281907 0.84632068643587 15.999 24 O 0.33500677106674 0.23728354712694 0.05513227162806 15.999 25 O 0.76271645287306 0.09772322393981 0.05513227162806 15.999 26 O 0.78360524718093 0.11305821637148 0.84632068643587 15.999 27 O 0.88694178362852 0.21639475281907 0.34632068643587 15.999 28 O 0.90227677606019 0.23728354712694 0.55513227162806 15.999 29 O 0.09772322393981 0.33500677106674 0.94486772837194 15.999 30 O 0.76271645287306 0.66499322893325 0.55513227162806 15.999 31 O 0.78360524718093 0.67054703080945 0.34632068643587 15.999 32 O 0.11305821637148 0.32945296919055 0.15367931356413 15.999 33 O 0.00000000000000 0.45143584715832 0.75000000000000 15.999 34 O 0.00000000000000 0.54856415284168 0.25000000000000 15.999 35 O 0.88694178362852 0.67054703080945 0.84632068643587 15.999 36 O 0.21639475281907 0.32945296919055 0.65367931356413 15.999 37 O 0.23728354712694 0.33500677106674 0.44486772837194 15.999 38 O 0.90227677606019 0.66499322893325 0.05513227162806 15.999 39 O 0.09772322393981 0.76271645287306 0.44486772837194 15.999 40 O 0.11305821637148 0.78360524718093 0.65367931356413 15.999 41 O 0.45143584715832 0.45143584715832 0.25000000000000 15.999 42 O 0.54856415284168 0.54856415284168 0.75000000000000 15.999 43 O 0.21639475281907 0.88694178362852 0.15367931356413 15.999 44 O 0.23728354712694 0.90227677606019 0.94486772837194 15.999 45 O 0.66499322893325 0.76271645287306 0.94486772837194 15.999 46 O 0.67054703080945 0.78360524718093 0.15367931356413 15.999 47 O 0.67054703080945 0.88694178362852 0.65367931356413 15.999 48 O 0.66499322893325 0.90227677606019 0.44486772837194 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.678365213923525 0.000000000000000 0.000000000000000 b -2.839182606961762 4.917608527223631 0.000000000000000 c 0.000000000000000 0.000000000000000 22.941173240000001 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.14058918613955 87.620 > 1 *2 Sr 0.66666666666667 0.33333333333333 0.47087450249662 87.620 > 2 *3 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 3 4 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 4 5 Sr 0.66666666666667 0.33333333333333 0.64058918613955 87.620 > 5 6 Sr 0.66666666666667 0.33333333333333 0.97087450249662 87.620 > 6 7 Sr 0.33333333333333 0.66666666666667 0.02912549750338 87.620 > 7 8 Sr 0.33333333333333 0.66666666666667 0.35941081386045 87.620 > 8 9 Sr 0.33333333333333 0.66666666666667 0.52912549750338 87.620 > 9 10 Sr 0.33333333333333 0.66666666666667 0.85941081386045 87.620 > 10 *11 Nb 0.66666666666667 0.33333333333333 0.30280565244715 92.906 > 11 *12 Nb 0.00000000000000 0.00000000000000 0.09053140415879 92.906 > 12 13 Nb 0.00000000000000 0.00000000000000 0.40946859584121 92.906 > 13 14 Nb 0.00000000000000 0.00000000000000 0.59053140415879 92.906 > 14 15 Nb 0.00000000000000 0.00000000000000 0.90946859584121 92.906 > 15 16 Nb 0.66666666666667 0.33333333333333 0.80280565244715 92.906 > 16 17 Nb 0.33333333333333 0.66666666666667 0.19719434755285 92.906 > 17 18 Nb 0.33333333333333 0.66666666666667 0.69719434755285 92.906 > 18 *19 O 0.33500677106674 0.09772322393981 0.55513227162806 15.999 > 19 *20 O 0.32945296919055 0.11305821637148 0.34632068643587 15.999 > 20 *21 O 0.45143584715832 0.00000000000000 0.75000000000000 15.999 > 21 22 O 0.54856415284168 0.00000000000000 0.25000000000000 15.999 > 22 23 O 0.32945296919055 0.21639475281907 0.84632068643587 15.999 > 23 24 O 0.33500677106674 0.23728354712694 0.05513227162806 15.999 > 24 25 O 0.76271645287306 0.09772322393981 0.05513227162806 15.999 > 25 26 O 0.78360524718093 0.11305821637148 0.84632068643587 15.999 > 26 27 O 0.88694178362852 0.21639475281907 0.34632068643587 15.999 > 27 28 O 0.90227677606019 0.23728354712694 0.55513227162806 15.999 > 28 29 O 0.09772322393981 0.33500677106674 0.94486772837194 15.999 > 29 30 O 0.76271645287306 0.66499322893325 0.55513227162806 15.999 > 30 31 O 0.78360524718093 0.67054703080945 0.34632068643587 15.999 > 31 32 O 0.11305821637148 0.32945296919055 0.15367931356413 15.999 > 32 33 O 0.00000000000000 0.45143584715832 0.75000000000000 15.999 > 33 34 O 0.00000000000000 0.54856415284168 0.25000000000000 15.999 > 34 35 O 0.88694178362852 0.67054703080945 0.84632068643587 15.999 > 35 36 O 0.21639475281907 0.32945296919055 0.65367931356413 15.999 > 36 37 O 0.23728354712694 0.33500677106674 0.44486772837194 15.999 > 37 38 O 0.90227677606019 0.66499322893325 0.05513227162806 15.999 > 38 39 O 0.09772322393981 0.76271645287306 0.44486772837194 15.999 > 39 40 O 0.11305821637148 0.78360524718093 0.65367931356413 15.999 > 40 41 O 0.45143584715832 0.45143584715832 0.25000000000000 15.999 > 41 42 O 0.54856415284168 0.54856415284168 0.75000000000000 15.999 > 42 43 O 0.21639475281907 0.88694178362852 0.15367931356413 15.999 > 43 44 O 0.23728354712694 0.90227677606019 0.94486772837194 15.999 > 44 45 O 0.66499322893325 0.76271645287306 0.94486772837194 15.999 > 45 46 O 0.67054703080945 0.78360524718093 0.15367931356413 15.999 > 46 47 O 0.67054703080945 0.88694178362852 0.65367931356413 15.999 > 47 48 O 0.66499322893325 0.90227677606019 0.44486772837194 15.999 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 5.678365213923525 0.000000000000000 0.000000000000000 b -2.839182606961762 4.917608527223631 0.000000000000000 c 0.000000000000000 0.000000000000000 22.941173240000001 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.14058918613955 87.620 > 1 *2 Sr 0.66666666666667 0.33333333333333 0.47087450249662 87.620 > 2 *3 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 3 4 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 4 5 Sr 0.66666666666667 0.33333333333333 0.64058918613955 87.620 > 5 6 Sr 0.66666666666667 0.33333333333333 0.97087450249662 87.620 > 6 7 Sr 0.33333333333333 0.66666666666667 0.02912549750338 87.620 > 7 8 Sr 0.33333333333333 0.66666666666667 0.35941081386045 87.620 > 8 9 Sr 0.33333333333333 0.66666666666667 0.52912549750338 87.620 > 9 10 Sr 0.33333333333333 0.66666666666667 0.85941081386045 87.620 > 10 *11 Nb 0.66666666666667 0.33333333333333 0.30280565244715 92.906 > 11 *12 Nb 0.00000000000000 0.00000000000000 0.09053140415879 92.906 > 12 13 Nb 0.00000000000000 0.00000000000000 0.40946859584121 92.906 > 13 14 Nb 0.00000000000000 0.00000000000000 0.59053140415879 92.906 > 14 15 Nb 0.00000000000000 0.00000000000000 0.90946859584121 92.906 > 15 16 Nb 0.66666666666667 0.33333333333333 0.80280565244715 92.906 > 16 17 Nb 0.33333333333333 0.66666666666667 0.19719434755285 92.906 > 17 18 Nb 0.33333333333333 0.66666666666667 0.69719434755285 92.906 > 18 *19 O 0.33500677106674 0.09772322393981 0.55513227162806 15.999 > 19 *20 O 0.32945296919055 0.11305821637148 0.34632068643587 15.999 > 20 *21 O 0.45143584715832 0.00000000000000 0.75000000000000 15.999 > 21 22 O 0.54856415284168 0.00000000000000 0.25000000000000 15.999 > 22 23 O 0.32945296919055 0.21639475281907 0.84632068643587 15.999 > 23 24 O 0.33500677106674 0.23728354712694 0.05513227162806 15.999 > 24 25 O 0.76271645287306 0.09772322393981 0.05513227162806 15.999 > 25 26 O 0.78360524718093 0.11305821637148 0.84632068643587 15.999 > 26 27 O 0.88694178362852 0.21639475281907 0.34632068643587 15.999 > 27 28 O 0.90227677606019 0.23728354712694 0.55513227162806 15.999 > 28 29 O 0.09772322393981 0.33500677106674 0.94486772837194 15.999 > 29 30 O 0.76271645287306 0.66499322893325 0.55513227162806 15.999 > 30 31 O 0.78360524718093 0.67054703080945 0.34632068643587 15.999 > 31 32 O 0.11305821637148 0.32945296919055 0.15367931356413 15.999 > 32 33 O 0.00000000000000 0.45143584715832 0.75000000000000 15.999 > 33 34 O 0.00000000000000 0.54856415284168 0.25000000000000 15.999 > 34 35 O 0.88694178362852 0.67054703080945 0.84632068643587 15.999 > 35 36 O 0.21639475281907 0.32945296919055 0.65367931356413 15.999 > 36 37 O 0.23728354712694 0.33500677106674 0.44486772837194 15.999 > 37 38 O 0.90227677606019 0.66499322893325 0.05513227162806 15.999 > 38 39 O 0.09772322393981 0.76271645287306 0.44486772837194 15.999 > 39 40 O 0.11305821637148 0.78360524718093 0.65367931356413 15.999 > 40 41 O 0.45143584715832 0.45143584715832 0.25000000000000 15.999 > 41 42 O 0.54856415284168 0.54856415284168 0.75000000000000 15.999 > 42 43 O 0.21639475281907 0.88694178362852 0.15367931356413 15.999 > 43 44 O 0.23728354712694 0.90227677606019 0.94486772837194 15.999 > 44 45 O 0.66499322893325 0.76271645287306 0.94486772837194 15.999 > 45 46 O 0.67054703080945 0.78360524718093 0.15367931356413 15.999 > 46 47 O 0.67054703080945 0.88694178362852 0.65367931356413 15.999 > 47 48 O 0.66499322893325 0.90227677606019 0.44486772837194 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3586592 -0.0000000 0.0000000 0.0000000 5.3586592 0.0000000 0.0000000 0.0000000 4.6029859 -------------------------- Born effective charges -------------------------- 1 Sr 2.7452288 -0.2184310 0.0000000 0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 2 Sr 2.7979892 -0.0919555 0.0000000 0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 3 Sr 2.7007799 -0.0000000 0.0000000 -0.0000000 2.7007799 0.0000000 -0.0000000 0.0000000 1.7162205 4 Sr 2.7007799 -0.0000000 0.0000000 -0.0000000 2.7007799 0.0000000 -0.0000000 0.0000000 1.7162205 5 Sr 2.7452288 0.2184310 0.0000000 -0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 6 Sr 2.7979892 0.0919555 0.0000000 -0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 7 Sr 2.7979892 0.0919555 0.0000000 -0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 8 Sr 2.7452288 0.2184310 0.0000000 -0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 9 Sr 2.7979892 -0.0919555 0.0000000 0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 10 Sr 2.7452288 -0.2184310 0.0000000 0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 11 Nb 8.2645560 0.5515074 0.0000000 -0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 12 Nb 6.4432915 0.3045630 0.0000000 -0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 13 Nb 6.4432915 -0.3045630 0.0000000 0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 14 Nb 6.4432915 -0.3045630 0.0000000 0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 15 Nb 6.4432915 0.3045630 0.0000000 -0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 16 Nb 8.2645560 -0.5515074 0.0000000 0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 17 Nb 8.2645560 -0.5515074 0.0000000 0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 18 Nb 8.2645560 0.5515074 0.0000000 -0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 19 O -3.2880264 -0.4289993 0.6495818 -0.5071051 -1.7223644 0.1541886 0.9786779 0.1268553 -2.1882383 20 O -3.5047871 -1.2152805 1.3810358 -1.0964936 -2.5881636 0.8655344 1.2230587 0.8702650 -2.3574015 21 O -1.9221137 0.0000000 0.0000000 -0.0000000 -4.6731439 -2.0497783 -0.0000000 -1.6402244 -2.4976262 22 O -1.9221137 0.0000000 0.0000000 -0.0000000 -4.6731439 -2.0497783 -0.0000000 -1.6402244 -2.4976262 23 O -3.8183471 -0.9154597 1.4400927 -1.0342466 -2.2746037 0.7632449 1.3652010 0.6240674 -2.3574015 24 O -2.5191250 -0.9510305 0.4583222 -0.8729248 -2.4912658 0.4854600 0.5991989 0.7841323 -2.1882383 25 O -3.2880264 0.4289993 -0.6495818 0.5071051 -1.7223644 0.1541886 -0.9786779 0.1268553 -2.1882383 26 O -3.5047871 1.2152805 -1.3810358 1.0964936 -2.5881636 0.8655344 -1.2230587 0.8702650 -2.3574015 27 O -3.8183471 0.9154597 -1.4400927 1.0342466 -2.2746037 0.7632449 -1.3652010 0.6240674 -2.3574015 28 O -2.5191250 0.9510305 -0.4583222 0.8729248 -2.4912658 0.4854600 -0.5991989 0.7841323 -2.1882383 29 O -1.7084348 0.4048726 0.1912596 0.4829783 -3.3019560 -0.6396487 0.3794791 -0.9109876 -2.1882383 30 O -1.7084348 -0.4048726 -0.1912596 -0.4829783 -3.3019560 -0.6396487 -0.3794791 -0.9109876 -2.1882383 31 O -1.8162919 0.1216405 0.0590569 0.2404273 -4.2766588 -1.6287793 0.1421423 -1.4943324 -2.3574015 32 O -1.8162919 -0.1216405 -0.0590569 -0.2404273 -4.2766588 -1.6287793 -0.1421423 -1.4943324 -2.3574015 33 O -3.9853864 -1.1912310 1.7751601 -1.1912310 -2.6098712 1.0248891 1.4204760 0.8201122 -2.4976262 34 O -3.9853864 -1.1912310 1.7751601 -1.1912310 -2.6098712 1.0248891 1.4204760 0.8201122 -2.4976262 35 O -1.8162919 -0.1216405 -0.0590569 -0.2404273 -4.2766588 -1.6287793 -0.1421423 -1.4943324 -2.3574015 36 O -1.8162919 0.1216405 0.0590569 0.2404273 -4.2766588 -1.6287793 0.1421423 -1.4943324 -2.3574015 37 O -1.7084348 -0.4048726 -0.1912596 -0.4829783 -3.3019560 -0.6396487 -0.3794791 -0.9109876 -2.1882383 38 O -1.7084348 0.4048726 0.1912596 0.4829783 -3.3019560 -0.6396487 0.3794791 -0.9109876 -2.1882383 39 O -2.5191250 0.9510305 -0.4583222 0.8729248 -2.4912658 0.4854600 -0.5991989 0.7841323 -2.1882383 40 O -3.8183471 0.9154597 -1.4400927 1.0342466 -2.2746037 0.7632449 -1.3652010 0.6240674 -2.3574015 41 O -3.9853864 1.1912310 -1.7751601 1.1912310 -2.6098712 1.0248891 -1.4204760 0.8201122 -2.4976262 42 O -3.9853864 1.1912310 -1.7751601 1.1912310 -2.6098712 1.0248891 -1.4204760 0.8201122 -2.4976262 43 O -3.5047871 1.2152805 -1.3810358 1.0964936 -2.5881636 0.8655344 -1.2230587 0.8702650 -2.3574015 44 O -3.2880264 0.4289993 -0.6495818 0.5071051 -1.7223644 0.1541886 -0.9786779 0.1268553 -2.1882383 45 O -2.5191250 -0.9510305 0.4583222 -0.8729248 -2.4912658 0.4854600 0.5991989 0.7841323 -2.1882383 46 O -3.8183471 -0.9154597 1.4400927 -1.0342466 -2.2746037 0.7632449 1.3652010 0.6240674 -2.3574015 47 O -3.5047871 -1.2152805 1.3810358 -1.0964936 -2.5881636 0.8655344 1.2230587 0.8702650 -2.3574015 48 O -3.2880264 -0.4289993 0.6495818 -0.5071051 -1.7223644 0.1541886 0.9786779 0.1268553 -2.1882383 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 10296/10296 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 914 Number of blocks in projector: 538 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (914, 877), data: False |-- (144, 136), data: True |-- (330, 320), data: True |-- (440, 421), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 480 - Time: 0.398 Solver_block: 200 / 480 - Time: 0.399 Solver_block: 300 / 480 - Time: 0.399 Solver_block: 400 / 480 - Time: 0.398 Solver_block: 480 / 480 - Time: 0.329 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.939 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 144/144 Permutation basis: 10296/10296 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 914 Number of blocks in projector: 538 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (914, 877), data: False |-- (144, 136), data: True |-- (330, 320), data: True |-- (440, 421), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-09 00:28:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:28:31]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.678365213923525 0.000000000000000 0.000000000000000 b -2.839182606961762 4.917608527223631 0.000000000000000 c 0.000000000000000 0.000000000000000 22.941173240000001 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.14058918613955 87.620 2 Sr 0.66666666666667 0.33333333333333 0.47087450249662 87.620 3 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 4 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 5 Sr 0.66666666666667 0.33333333333333 0.64058918613955 87.620 6 Sr 0.66666666666667 0.33333333333333 0.97087450249662 87.620 7 Sr 0.33333333333333 0.66666666666667 0.02912549750338 87.620 8 Sr 0.33333333333333 0.66666666666667 0.35941081386045 87.620 9 Sr 0.33333333333333 0.66666666666667 0.52912549750338 87.620 10 Sr 0.33333333333333 0.66666666666667 0.85941081386045 87.620 11 Nb 0.66666666666667 0.33333333333333 0.30280565244715 92.906 12 Nb 0.00000000000000 0.00000000000000 0.09053140415879 92.906 13 Nb 0.00000000000000 0.00000000000000 0.40946859584121 92.906 14 Nb 0.00000000000000 0.00000000000000 0.59053140415879 92.906 15 Nb 0.00000000000000 0.00000000000000 0.90946859584121 92.906 16 Nb 0.66666666666667 0.33333333333333 0.80280565244715 92.906 17 Nb 0.33333333333333 0.66666666666667 0.19719434755285 92.906 18 Nb 0.33333333333333 0.66666666666667 0.69719434755285 92.906 19 O 0.33500677106674 0.09772322393981 0.55513227162806 15.999 20 O 0.32945296919055 0.11305821637148 0.34632068643587 15.999 21 O 0.45143584715832 0.00000000000000 0.75000000000000 15.999 22 O 0.54856415284168 0.00000000000000 0.25000000000000 15.999 23 O 0.32945296919055 0.21639475281907 0.84632068643587 15.999 24 O 0.33500677106674 0.23728354712694 0.05513227162806 15.999 25 O 0.76271645287306 0.09772322393981 0.05513227162806 15.999 26 O 0.78360524718093 0.11305821637148 0.84632068643587 15.999 27 O 0.88694178362852 0.21639475281907 0.34632068643587 15.999 28 O 0.90227677606019 0.23728354712694 0.55513227162806 15.999 29 O 0.09772322393981 0.33500677106674 0.94486772837194 15.999 30 O 0.76271645287306 0.66499322893325 0.55513227162806 15.999 31 O 0.78360524718093 0.67054703080945 0.34632068643587 15.999 32 O 0.11305821637148 0.32945296919055 0.15367931356413 15.999 33 O 0.00000000000000 0.45143584715832 0.75000000000000 15.999 34 O 0.00000000000000 0.54856415284168 0.25000000000000 15.999 35 O 0.88694178362852 0.67054703080945 0.84632068643587 15.999 36 O 0.21639475281907 0.32945296919055 0.65367931356413 15.999 37 O 0.23728354712694 0.33500677106674 0.44486772837194 15.999 38 O 0.90227677606019 0.66499322893325 0.05513227162806 15.999 39 O 0.09772322393981 0.76271645287306 0.44486772837194 15.999 40 O 0.11305821637148 0.78360524718093 0.65367931356413 15.999 41 O 0.45143584715832 0.45143584715832 0.25000000000000 15.999 42 O 0.54856415284168 0.54856415284168 0.75000000000000 15.999 43 O 0.21639475281907 0.88694178362852 0.15367931356413 15.999 44 O 0.23728354712694 0.90227677606019 0.94486772837194 15.999 45 O 0.66499322893325 0.76271645287306 0.94486772837194 15.999 46 O 0.67054703080945 0.78360524718093 0.15367931356413 15.999 47 O 0.67054703080945 0.88694178362852 0.65367931356413 15.999 48 O 0.66499322893325 0.90227677606019 0.44486772837194 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 5.678365213923525 0.000000000000000 0.000000000000000 b -2.839182606961762 4.917608527223631 0.000000000000000 c 0.000000000000000 0.000000000000000 22.941173240000001 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.14058918613955 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.47087450249662 87.620 > 2 3 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 3 4 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 4 5 Sr 0.66666666666667 0.33333333333333 0.64058918613955 87.620 > 5 6 Sr 0.66666666666667 0.33333333333333 0.97087450249662 87.620 > 6 7 Sr 0.33333333333333 0.66666666666667 0.02912549750338 87.620 > 7 8 Sr 0.33333333333333 0.66666666666667 0.35941081386045 87.620 > 8 9 Sr 0.33333333333333 0.66666666666667 0.52912549750338 87.620 > 9 10 Sr 0.33333333333333 0.66666666666667 0.85941081386045 87.620 > 10 11 Nb 0.66666666666667 0.33333333333333 0.30280565244715 92.906 > 11 12 Nb 0.00000000000000 0.00000000000000 0.09053140415879 92.906 > 12 13 Nb 0.00000000000000 0.00000000000000 0.40946859584121 92.906 > 13 14 Nb 0.00000000000000 0.00000000000000 0.59053140415879 92.906 > 14 15 Nb 0.00000000000000 0.00000000000000 0.90946859584121 92.906 > 15 16 Nb 0.66666666666667 0.33333333333333 0.80280565244715 92.906 > 16 17 Nb 0.33333333333333 0.66666666666667 0.19719434755285 92.906 > 17 18 Nb 0.33333333333333 0.66666666666667 0.69719434755285 92.906 > 18 19 O 0.33500677106674 0.09772322393981 0.55513227162806 15.999 > 19 20 O 0.32945296919055 0.11305821637148 0.34632068643587 15.999 > 20 21 O 0.45143584715832 0.00000000000000 0.75000000000000 15.999 > 21 22 O 0.54856415284168 0.00000000000000 0.25000000000000 15.999 > 22 23 O 0.32945296919055 0.21639475281907 0.84632068643587 15.999 > 23 24 O 0.33500677106674 0.23728354712694 0.05513227162806 15.999 > 24 25 O 0.76271645287306 0.09772322393981 0.05513227162806 15.999 > 25 26 O 0.78360524718093 0.11305821637148 0.84632068643587 15.999 > 26 27 O 0.88694178362852 0.21639475281907 0.34632068643587 15.999 > 27 28 O 0.90227677606019 0.23728354712694 0.55513227162806 15.999 > 28 29 O 0.09772322393981 0.33500677106674 0.94486772837194 15.999 > 29 30 O 0.76271645287306 0.66499322893325 0.55513227162806 15.999 > 30 31 O 0.78360524718093 0.67054703080945 0.34632068643587 15.999 > 31 32 O 0.11305821637148 0.32945296919055 0.15367931356413 15.999 > 32 33 O 0.00000000000000 0.45143584715832 0.75000000000000 15.999 > 33 34 O 0.00000000000000 0.54856415284168 0.25000000000000 15.999 > 34 35 O 0.88694178362852 0.67054703080945 0.84632068643587 15.999 > 35 36 O 0.21639475281907 0.32945296919055 0.65367931356413 15.999 > 36 37 O 0.23728354712694 0.33500677106674 0.44486772837194 15.999 > 37 38 O 0.90227677606019 0.66499322893325 0.05513227162806 15.999 > 38 39 O 0.09772322393981 0.76271645287306 0.44486772837194 15.999 > 39 40 O 0.11305821637148 0.78360524718093 0.65367931356413 15.999 > 40 41 O 0.45143584715832 0.45143584715832 0.25000000000000 15.999 > 41 42 O 0.54856415284168 0.54856415284168 0.75000000000000 15.999 > 42 43 O 0.21639475281907 0.88694178362852 0.15367931356413 15.999 > 43 44 O 0.23728354712694 0.90227677606019 0.94486772837194 15.999 > 44 45 O 0.66499322893325 0.76271645287306 0.94486772837194 15.999 > 45 46 O 0.67054703080945 0.78360524718093 0.15367931356413 15.999 > 46 47 O 0.67054703080945 0.88694178362852 0.65367931356413 15.999 > 47 48 O 0.66499322893325 0.90227677606019 0.44486772837194 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3586592 -0.0000000 0.0000000 0.0000000 5.3586592 0.0000000 0.0000000 0.0000000 4.6029859 -------------------------- Born effective charges -------------------------- 1 Sr 2.7452288 -0.2184310 0.0000000 0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 2 Sr 2.7979892 -0.0919555 0.0000000 0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 3 Sr 2.7007799 -0.0000000 0.0000000 -0.0000000 2.7007799 0.0000000 -0.0000000 0.0000000 1.7162205 4 Sr 2.7007799 -0.0000000 0.0000000 -0.0000000 2.7007799 0.0000000 -0.0000000 0.0000000 1.7162205 5 Sr 2.7452288 0.2184310 0.0000000 -0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 6 Sr 2.7979892 0.0919555 0.0000000 -0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 7 Sr 2.7979892 0.0919555 0.0000000 -0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 8 Sr 2.7452288 0.2184310 0.0000000 -0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 9 Sr 2.7979892 -0.0919555 0.0000000 0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 10 Sr 2.7452288 -0.2184310 0.0000000 0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 11 Nb 8.2645560 0.5515074 0.0000000 -0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 12 Nb 6.4432915 0.3045630 0.0000000 -0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 13 Nb 6.4432915 -0.3045630 0.0000000 0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 14 Nb 6.4432915 -0.3045630 0.0000000 0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 15 Nb 6.4432915 0.3045630 0.0000000 -0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 16 Nb 8.2645560 -0.5515074 0.0000000 0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 17 Nb 8.2645560 -0.5515074 0.0000000 0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 18 Nb 8.2645560 0.5515074 0.0000000 -0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 19 O -3.2880264 -0.4289993 0.6495818 -0.5071051 -1.7223644 0.1541886 0.9786779 0.1268553 -2.1882383 20 O -3.5047871 -1.2152805 1.3810358 -1.0964936 -2.5881636 0.8655344 1.2230587 0.8702650 -2.3574015 21 O -1.9221137 0.0000000 0.0000000 -0.0000000 -4.6731439 -2.0497783 -0.0000000 -1.6402244 -2.4976262 22 O -1.9221137 0.0000000 0.0000000 -0.0000000 -4.6731439 -2.0497783 -0.0000000 -1.6402244 -2.4976262 23 O -3.8183471 -0.9154597 1.4400927 -1.0342466 -2.2746037 0.7632449 1.3652010 0.6240674 -2.3574015 24 O -2.5191250 -0.9510305 0.4583222 -0.8729248 -2.4912658 0.4854600 0.5991989 0.7841323 -2.1882383 25 O -3.2880264 0.4289993 -0.6495818 0.5071051 -1.7223644 0.1541886 -0.9786779 0.1268553 -2.1882383 26 O -3.5047871 1.2152805 -1.3810358 1.0964936 -2.5881636 0.8655344 -1.2230587 0.8702650 -2.3574015 27 O -3.8183471 0.9154597 -1.4400927 1.0342466 -2.2746037 0.7632449 -1.3652010 0.6240674 -2.3574015 28 O -2.5191250 0.9510305 -0.4583222 0.8729248 -2.4912658 0.4854600 -0.5991989 0.7841323 -2.1882383 29 O -1.7084348 0.4048726 0.1912596 0.4829783 -3.3019560 -0.6396487 0.3794791 -0.9109876 -2.1882383 30 O -1.7084348 -0.4048726 -0.1912596 -0.4829783 -3.3019560 -0.6396487 -0.3794791 -0.9109876 -2.1882383 31 O -1.8162919 0.1216405 0.0590569 0.2404273 -4.2766588 -1.6287793 0.1421423 -1.4943324 -2.3574015 32 O -1.8162919 -0.1216405 -0.0590569 -0.2404273 -4.2766588 -1.6287793 -0.1421423 -1.4943324 -2.3574015 33 O -3.9853864 -1.1912310 1.7751601 -1.1912310 -2.6098712 1.0248891 1.4204760 0.8201122 -2.4976262 34 O -3.9853864 -1.1912310 1.7751601 -1.1912310 -2.6098712 1.0248891 1.4204760 0.8201122 -2.4976262 35 O -1.8162919 -0.1216405 -0.0590569 -0.2404273 -4.2766588 -1.6287793 -0.1421423 -1.4943324 -2.3574015 36 O -1.8162919 0.1216405 0.0590569 0.2404273 -4.2766588 -1.6287793 0.1421423 -1.4943324 -2.3574015 37 O -1.7084348 -0.4048726 -0.1912596 -0.4829783 -3.3019560 -0.6396487 -0.3794791 -0.9109876 -2.1882383 38 O -1.7084348 0.4048726 0.1912596 0.4829783 -3.3019560 -0.6396487 0.3794791 -0.9109876 -2.1882383 39 O -2.5191250 0.9510305 -0.4583222 0.8729248 -2.4912658 0.4854600 -0.5991989 0.7841323 -2.1882383 40 O -3.8183471 0.9154597 -1.4400927 1.0342466 -2.2746037 0.7632449 -1.3652010 0.6240674 -2.3574015 41 O -3.9853864 1.1912310 -1.7751601 1.1912310 -2.6098712 1.0248891 -1.4204760 0.8201122 -2.4976262 42 O -3.9853864 1.1912310 -1.7751601 1.1912310 -2.6098712 1.0248891 -1.4204760 0.8201122 -2.4976262 43 O -3.5047871 1.2152805 -1.3810358 1.0964936 -2.5881636 0.8655344 -1.2230587 0.8702650 -2.3574015 44 O -3.2880264 0.4289993 -0.6495818 0.5071051 -1.7223644 0.1541886 -0.9786779 0.1268553 -2.1882383 45 O -2.5191250 -0.9510305 0.4583222 -0.8729248 -2.4912658 0.4854600 0.5991989 0.7841323 -2.1882383 46 O -3.8183471 -0.9154597 1.4400927 -1.0342466 -2.2746037 0.7632449 1.3652010 0.6240674 -2.3574015 47 O -3.5047871 -1.2152805 1.3810358 -1.0964936 -2.5881636 0.8655344 1.2230587 0.8702650 -2.3574015 48 O -3.2880264 -0.4289993 0.6495818 -0.5071051 -1.7223644 0.1541886 0.9786779 0.1268553 -2.1882383 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 11, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 12, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 20, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-09 00:28:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:28:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3c1 (165) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.678365213923525 0.000000000000000 0.000000000000000 b -2.839182606961762 4.917608527223631 0.000000000000000 c 0.000000000000000 0.000000000000000 22.941173240000001 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.14058918613955 87.620 2 Sr 0.66666666666667 0.33333333333333 0.47087450249662 87.620 3 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 4 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 5 Sr 0.66666666666667 0.33333333333333 0.64058918613955 87.620 6 Sr 0.66666666666667 0.33333333333333 0.97087450249662 87.620 7 Sr 0.33333333333333 0.66666666666667 0.02912549750338 87.620 8 Sr 0.33333333333333 0.66666666666667 0.35941081386045 87.620 9 Sr 0.33333333333333 0.66666666666667 0.52912549750338 87.620 10 Sr 0.33333333333333 0.66666666666667 0.85941081386045 87.620 11 Nb 0.66666666666667 0.33333333333333 0.30280565244715 92.906 12 Nb 0.00000000000000 0.00000000000000 0.09053140415879 92.906 13 Nb 0.00000000000000 0.00000000000000 0.40946859584121 92.906 14 Nb 0.00000000000000 0.00000000000000 0.59053140415879 92.906 15 Nb 0.00000000000000 0.00000000000000 0.90946859584121 92.906 16 Nb 0.66666666666667 0.33333333333333 0.80280565244715 92.906 17 Nb 0.33333333333333 0.66666666666667 0.19719434755285 92.906 18 Nb 0.33333333333333 0.66666666666667 0.69719434755285 92.906 19 O 0.33500677106674 0.09772322393981 0.55513227162806 15.999 20 O 0.32945296919055 0.11305821637148 0.34632068643587 15.999 21 O 0.45143584715832 0.00000000000000 0.75000000000000 15.999 22 O 0.54856415284168 0.00000000000000 0.25000000000000 15.999 23 O 0.32945296919055 0.21639475281907 0.84632068643587 15.999 24 O 0.33500677106674 0.23728354712694 0.05513227162806 15.999 25 O 0.76271645287306 0.09772322393981 0.05513227162806 15.999 26 O 0.78360524718093 0.11305821637148 0.84632068643587 15.999 27 O 0.88694178362852 0.21639475281907 0.34632068643587 15.999 28 O 0.90227677606019 0.23728354712694 0.55513227162806 15.999 29 O 0.09772322393981 0.33500677106674 0.94486772837194 15.999 30 O 0.76271645287306 0.66499322893325 0.55513227162806 15.999 31 O 0.78360524718093 0.67054703080945 0.34632068643587 15.999 32 O 0.11305821637148 0.32945296919055 0.15367931356413 15.999 33 O 0.00000000000000 0.45143584715832 0.75000000000000 15.999 34 O 0.00000000000000 0.54856415284168 0.25000000000000 15.999 35 O 0.88694178362852 0.67054703080945 0.84632068643587 15.999 36 O 0.21639475281907 0.32945296919055 0.65367931356413 15.999 37 O 0.23728354712694 0.33500677106674 0.44486772837194 15.999 38 O 0.90227677606019 0.66499322893325 0.05513227162806 15.999 39 O 0.09772322393981 0.76271645287306 0.44486772837194 15.999 40 O 0.11305821637148 0.78360524718093 0.65367931356413 15.999 41 O 0.45143584715832 0.45143584715832 0.25000000000000 15.999 42 O 0.54856415284168 0.54856415284168 0.75000000000000 15.999 43 O 0.21639475281907 0.88694178362852 0.15367931356413 15.999 44 O 0.23728354712694 0.90227677606019 0.94486772837194 15.999 45 O 0.66499322893325 0.76271645287306 0.94486772837194 15.999 46 O 0.67054703080945 0.78360524718093 0.15367931356413 15.999 47 O 0.67054703080945 0.88694178362852 0.65367931356413 15.999 48 O 0.66499322893325 0.90227677606019 0.44486772837194 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 5.678365213923525 0.000000000000000 0.000000000000000 b -2.839182606961762 4.917608527223631 0.000000000000000 c 0.000000000000000 0.000000000000000 22.941173240000001 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.14058918613955 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.47087450249662 87.620 > 2 3 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 3 4 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 4 5 Sr 0.66666666666667 0.33333333333333 0.64058918613955 87.620 > 5 6 Sr 0.66666666666667 0.33333333333333 0.97087450249662 87.620 > 6 7 Sr 0.33333333333333 0.66666666666667 0.02912549750338 87.620 > 7 8 Sr 0.33333333333333 0.66666666666667 0.35941081386045 87.620 > 8 9 Sr 0.33333333333333 0.66666666666667 0.52912549750338 87.620 > 9 10 Sr 0.33333333333333 0.66666666666667 0.85941081386045 87.620 > 10 11 Nb 0.66666666666667 0.33333333333333 0.30280565244715 92.906 > 11 12 Nb 0.00000000000000 0.00000000000000 0.09053140415879 92.906 > 12 13 Nb 0.00000000000000 0.00000000000000 0.40946859584121 92.906 > 13 14 Nb 0.00000000000000 0.00000000000000 0.59053140415879 92.906 > 14 15 Nb 0.00000000000000 0.00000000000000 0.90946859584121 92.906 > 15 16 Nb 0.66666666666667 0.33333333333333 0.80280565244715 92.906 > 16 17 Nb 0.33333333333333 0.66666666666667 0.19719434755285 92.906 > 17 18 Nb 0.33333333333333 0.66666666666667 0.69719434755285 92.906 > 18 19 O 0.33500677106674 0.09772322393981 0.55513227162806 15.999 > 19 20 O 0.32945296919055 0.11305821637148 0.34632068643587 15.999 > 20 21 O 0.45143584715832 0.00000000000000 0.75000000000000 15.999 > 21 22 O 0.54856415284168 0.00000000000000 0.25000000000000 15.999 > 22 23 O 0.32945296919055 0.21639475281907 0.84632068643587 15.999 > 23 24 O 0.33500677106674 0.23728354712694 0.05513227162806 15.999 > 24 25 O 0.76271645287306 0.09772322393981 0.05513227162806 15.999 > 25 26 O 0.78360524718093 0.11305821637148 0.84632068643587 15.999 > 26 27 O 0.88694178362852 0.21639475281907 0.34632068643587 15.999 > 27 28 O 0.90227677606019 0.23728354712694 0.55513227162806 15.999 > 28 29 O 0.09772322393981 0.33500677106674 0.94486772837194 15.999 > 29 30 O 0.76271645287306 0.66499322893325 0.55513227162806 15.999 > 30 31 O 0.78360524718093 0.67054703080945 0.34632068643587 15.999 > 31 32 O 0.11305821637148 0.32945296919055 0.15367931356413 15.999 > 32 33 O 0.00000000000000 0.45143584715832 0.75000000000000 15.999 > 33 34 O 0.00000000000000 0.54856415284168 0.25000000000000 15.999 > 34 35 O 0.88694178362852 0.67054703080945 0.84632068643587 15.999 > 35 36 O 0.21639475281907 0.32945296919055 0.65367931356413 15.999 > 36 37 O 0.23728354712694 0.33500677106674 0.44486772837194 15.999 > 37 38 O 0.90227677606019 0.66499322893325 0.05513227162806 15.999 > 38 39 O 0.09772322393981 0.76271645287306 0.44486772837194 15.999 > 39 40 O 0.11305821637148 0.78360524718093 0.65367931356413 15.999 > 40 41 O 0.45143584715832 0.45143584715832 0.25000000000000 15.999 > 41 42 O 0.54856415284168 0.54856415284168 0.75000000000000 15.999 > 42 43 O 0.21639475281907 0.88694178362852 0.15367931356413 15.999 > 43 44 O 0.23728354712694 0.90227677606019 0.94486772837194 15.999 > 44 45 O 0.66499322893325 0.76271645287306 0.94486772837194 15.999 > 45 46 O 0.67054703080945 0.78360524718093 0.15367931356413 15.999 > 46 47 O 0.67054703080945 0.88694178362852 0.65367931356413 15.999 > 47 48 O 0.66499322893325 0.90227677606019 0.44486772837194 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3586592 -0.0000000 0.0000000 0.0000000 5.3586592 0.0000000 0.0000000 0.0000000 4.6029859 -------------------------- Born effective charges -------------------------- 1 Sr 2.7452288 -0.2184310 0.0000000 0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 2 Sr 2.7979892 -0.0919555 0.0000000 0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 3 Sr 2.7007799 -0.0000000 0.0000000 -0.0000000 2.7007799 0.0000000 -0.0000000 0.0000000 1.7162205 4 Sr 2.7007799 -0.0000000 0.0000000 -0.0000000 2.7007799 0.0000000 -0.0000000 0.0000000 1.7162205 5 Sr 2.7452288 0.2184310 0.0000000 -0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 6 Sr 2.7979892 0.0919555 0.0000000 -0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 7 Sr 2.7979892 0.0919555 0.0000000 -0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 8 Sr 2.7452288 0.2184310 0.0000000 -0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 9 Sr 2.7979892 -0.0919555 0.0000000 0.0919555 2.7979892 0.0000000 -0.0000000 0.0000000 3.4538596 10 Sr 2.7452288 -0.2184310 0.0000000 0.2184310 2.7452288 0.0000000 -0.0000000 0.0000000 2.0552738 11 Nb 8.2645560 0.5515074 0.0000000 -0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 12 Nb 6.4432915 0.3045630 0.0000000 -0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 13 Nb 6.4432915 -0.3045630 0.0000000 0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 14 Nb 6.4432915 -0.3045630 0.0000000 0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 15 Nb 6.4432915 0.3045630 0.0000000 -0.3045630 6.4432915 0.0000000 -0.0000000 0.0000000 5.0935041 16 Nb 8.2645560 -0.5515074 0.0000000 0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 17 Nb 8.2645560 -0.5515074 0.0000000 0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 18 Nb 8.2645560 0.5515074 0.0000000 -0.5515074 8.2645560 0.0000000 -0.0000000 0.0000000 5.9226107 19 O -3.2880264 -0.4289993 0.6495818 -0.5071051 -1.7223644 0.1541886 0.9786779 0.1268553 -2.1882383 20 O -3.5047871 -1.2152805 1.3810358 -1.0964936 -2.5881636 0.8655344 1.2230587 0.8702650 -2.3574015 21 O -1.9221137 0.0000000 0.0000000 -0.0000000 -4.6731439 -2.0497783 -0.0000000 -1.6402244 -2.4976262 22 O -1.9221137 0.0000000 0.0000000 -0.0000000 -4.6731439 -2.0497783 -0.0000000 -1.6402244 -2.4976262 23 O -3.8183471 -0.9154597 1.4400927 -1.0342466 -2.2746037 0.7632449 1.3652010 0.6240674 -2.3574015 24 O -2.5191250 -0.9510305 0.4583222 -0.8729248 -2.4912658 0.4854600 0.5991989 0.7841323 -2.1882383 25 O -3.2880264 0.4289993 -0.6495818 0.5071051 -1.7223644 0.1541886 -0.9786779 0.1268553 -2.1882383 26 O -3.5047871 1.2152805 -1.3810358 1.0964936 -2.5881636 0.8655344 -1.2230587 0.8702650 -2.3574015 27 O -3.8183471 0.9154597 -1.4400927 1.0342466 -2.2746037 0.7632449 -1.3652010 0.6240674 -2.3574015 28 O -2.5191250 0.9510305 -0.4583222 0.8729248 -2.4912658 0.4854600 -0.5991989 0.7841323 -2.1882383 29 O -1.7084348 0.4048726 0.1912596 0.4829783 -3.3019560 -0.6396487 0.3794791 -0.9109876 -2.1882383 30 O -1.7084348 -0.4048726 -0.1912596 -0.4829783 -3.3019560 -0.6396487 -0.3794791 -0.9109876 -2.1882383 31 O -1.8162919 0.1216405 0.0590569 0.2404273 -4.2766588 -1.6287793 0.1421423 -1.4943324 -2.3574015 32 O -1.8162919 -0.1216405 -0.0590569 -0.2404273 -4.2766588 -1.6287793 -0.1421423 -1.4943324 -2.3574015 33 O -3.9853864 -1.1912310 1.7751601 -1.1912310 -2.6098712 1.0248891 1.4204760 0.8201122 -2.4976262 34 O -3.9853864 -1.1912310 1.7751601 -1.1912310 -2.6098712 1.0248891 1.4204760 0.8201122 -2.4976262 35 O -1.8162919 -0.1216405 -0.0590569 -0.2404273 -4.2766588 -1.6287793 -0.1421423 -1.4943324 -2.3574015 36 O -1.8162919 0.1216405 0.0590569 0.2404273 -4.2766588 -1.6287793 0.1421423 -1.4943324 -2.3574015 37 O -1.7084348 -0.4048726 -0.1912596 -0.4829783 -3.3019560 -0.6396487 -0.3794791 -0.9109876 -2.1882383 38 O -1.7084348 0.4048726 0.1912596 0.4829783 -3.3019560 -0.6396487 0.3794791 -0.9109876 -2.1882383 39 O -2.5191250 0.9510305 -0.4583222 0.8729248 -2.4912658 0.4854600 -0.5991989 0.7841323 -2.1882383 40 O -3.8183471 0.9154597 -1.4400927 1.0342466 -2.2746037 0.7632449 -1.3652010 0.6240674 -2.3574015 41 O -3.9853864 1.1912310 -1.7751601 1.1912310 -2.6098712 1.0248891 -1.4204760 0.8201122 -2.4976262 42 O -3.9853864 1.1912310 -1.7751601 1.1912310 -2.6098712 1.0248891 -1.4204760 0.8201122 -2.4976262 43 O -3.5047871 1.2152805 -1.3810358 1.0964936 -2.5881636 0.8655344 -1.2230587 0.8702650 -2.3574015 44 O -3.2880264 0.4289993 -0.6495818 0.5071051 -1.7223644 0.1541886 -0.9786779 0.1268553 -2.1882383 45 O -2.5191250 -0.9510305 0.4583222 -0.8729248 -2.4912658 0.4854600 0.5991989 0.7841323 -2.1882383 46 O -3.8183471 -0.9154597 1.4400927 -1.0342466 -2.2746037 0.7632449 1.3652010 0.6240674 -2.3574015 47 O -3.5047871 -1.2152805 1.3810358 -1.0964936 -2.5881636 0.8655344 1.2230587 0.8702650 -2.3574015 48 O -3.2880264 -0.4289993 0.6495818 -0.5071051 -1.7223644 0.1541886 0.9786779 0.1268553 -2.1882383 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 10 10 2 ] 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: 0.48, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 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 1.212 ( 0.000 0.000 0.000) 0.000 1.212 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 6.185 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.449 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.625 ( 0.000 0.000 0.000) 0.000 6.625 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 6.974 ( 0.000 0.000 0.000) 0.000 6.974 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.304 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.952 ( 0.000 0.000 0.000) 0.000 7.952 ( 0.000 0.000 0.000) 0.000 8.003 ( 0.000 0.000 0.000) 0.000 8.092 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 0.000) 0.000 8.486 ( 0.000 0.000 0.000) 0.000 8.670 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.233 ( 0.000 0.000 0.000) 0.000 9.233 ( 0.000 0.000 0.000) 0.000 9.308 ( 0.000 0.000 0.000) 0.000 9.308 ( 0.000 0.000 0.000) 0.000 9.742 ( 0.000 0.000 0.000) 0.000 9.742 ( 0.000 0.000 0.000) 0.000 9.986 ( 0.000 0.000 0.000) 0.000 9.986 ( 0.000 0.000 0.000) 0.000 10.540 ( 0.000 0.000 0.000) 0.000 10.540 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.994 ( 0.000 0.000 0.000) 0.000 11.567 ( 0.000 0.000 0.000) 0.000 11.567 ( 0.000 0.000 0.000) 0.000 11.628 ( 0.000 0.000 0.000) 0.000 11.671 ( 0.000 0.000 0.000) 0.000 11.693 ( 0.000 0.000 0.000) 0.000 11.693 ( 0.000 0.000 0.000) 0.000 11.746 ( 0.000 0.000 0.000) 0.000 11.990 ( 0.000 0.000 0.000) 0.000 11.998 ( 0.000 0.000 0.000) 0.000 12.098 ( 0.000 0.000 0.000) 0.000 12.220 ( 0.000 0.000 0.000) 0.000 12.313 ( 0.000 0.000 0.000) 0.000 12.436 ( 0.000 0.000 0.000) 0.000 12.436 ( 0.000 0.000 0.000) 0.000 12.457 ( 0.000 0.000 0.000) 0.000 12.457 ( 0.000 0.000 0.000) 0.000 16.066 ( 0.000 0.000 0.000) 0.000 16.066 ( 0.000 0.000 0.000) 0.000 16.073 ( 0.000 0.000 0.000) 0.000 16.073 ( 0.000 0.000 0.000) 0.000 17.015 ( 0.000 0.000 0.000) 0.000 17.015 ( 0.000 0.000 0.000) 0.000 17.037 ( 0.000 0.000 0.000) 0.000 17.037 ( 0.000 0.000 0.000) 0.000 17.075 ( 0.000 0.000 0.000) 0.000 17.075 ( 0.000 0.000 0.000) 0.000 17.095 ( 0.000 0.000 0.000) 0.000 17.095 ( 0.000 0.000 0.000) 0.000 17.702 ( 0.000 0.000 0.000) 0.000 19.952 ( 0.000 0.000 0.000) 0.000 19.952 ( 0.000 0.000 0.000) 0.000 19.961 ( 0.000 0.000 0.000) 0.000 19.961 ( 0.000 0.000 0.000) 0.000 20.175 ( 0.000 0.000 0.000) 0.000 20.175 ( 0.000 0.000 0.000) 0.000 20.182 ( 0.000 0.000 0.000) 0.000 20.182 ( 0.000 0.000 0.000) 0.000 22.186 ( 0.000 0.000 0.000) 0.000 23.071 ( 0.000 0.000 0.000) 0.000 23.159 ( 0.000 0.000 0.000) 0.000 24.043 ( 0.000 0.000 0.000) 0.000 24.067 ( 0.000 0.000 0.000) 0.000 24.647 ( 0.000 0.000 0.000) 0.000 24.697 ( 0.000 0.000 0.000) 0.000 24.930 ( 0.000 0.000 0.000) 0.000 24.945 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 27.879 16.096 -1.255) 32.217 1.008 ( 39.510 22.811 -1.743) 45.655 1.232 ( 43.009 24.831 0.288) 49.664 1.457 ( 12.049 6.957 2.492) 14.135 1.486 ( 17.894 10.331 0.713) 20.675 1.718 ( 12.715 7.341 -1.671) 14.776 1.804 ( 19.933 11.509 -10.756) 25.406 1.819 ( 17.664 10.199 13.286) 24.343 1.919 ( 13.537 7.816 -1.660) 15.719 2.061 ( 15.000 8.660 -14.225) 22.413 2.110 ( 15.046 8.687 17.343) 24.548 2.419 ( 12.226 7.059 -4.643) 14.862 2.519 ( 1.440 0.832 -2.700) 3.171 2.634 ( 16.331 9.428 12.208) 22.464 2.907 ( 13.678 7.897 3.925) 16.274 2.992 ( 8.876 5.125 -6.002) 11.878 3.003 ( 2.516 1.453 -16.440) 16.695 3.029 ( 10.110 5.837 2.519) 11.943 3.047 ( 6.449 3.724 3.553) 8.252 3.219 ( -1.208 -0.698 -0.906) 1.663 3.301 ( -3.354 -1.937 7.949) 8.843 3.453 ( 4.525 2.613 -0.575) 5.257 3.506 ( 2.816 1.626 4.207) 5.317 3.525 ( 2.099 1.212 2.425) 3.428 3.633 ( 7.359 4.249 -0.292) 8.503 3.640 ( 3.724 2.150 -9.985) 10.871 3.676 ( 2.076 1.199 -4.632) 5.216 3.706 ( 1.401 0.809 1.618) 2.288 3.861 ( -6.558 -3.786 -1.000) 7.638 3.893 ( 1.487 0.858 -3.016) 3.470 3.981 ( 3.144 1.815 8.302) 9.062 4.060 ( 1.061 0.613 2.595) 2.870 4.205 ( 8.845 5.107 -5.796) 11.744 4.286 ( 4.376 2.526 4.324) 6.650 4.345 ( 5.870 3.389 -2.930) 7.384 4.408 ( 5.586 3.225 -0.281) 6.456 4.408 ( 3.651 2.108 2.869) 5.099 4.692 ( -0.435 -0.251 6.003) 6.024 4.696 ( -1.852 -1.069 0.411) 2.178 4.721 ( -0.706 -0.407 -5.482) 5.542 4.805 ( 5.977 3.451 -0.287) 6.908 4.843 ( -1.769 -1.021 0.867) 2.219 4.884 ( -0.630 -0.364 -7.882) 7.916 4.896 ( 1.503 0.868 7.481) 7.680 5.034 ( 6.505 3.756 -1.033) 7.582 5.163 ( -3.060 -1.767 -2.182) 4.153 5.236 ( -0.194 -0.112 1.871) 1.884 5.362 ( -0.579 -0.334 1.768) 1.890 5.405 ( -1.216 -0.702 -2.150) 2.568 5.476 ( 7.129 4.116 -3.858) 9.091 5.494 ( 4.694 2.710 2.353) 5.909 5.572 ( 6.532 3.771 0.784) 7.583 5.597 ( -0.070 -0.040 0.853) 0.856 5.774 ( 9.186 5.303 -0.669) 10.628 6.173 ( -12.847 -7.417 -2.064) 14.978 6.181 ( 0.258 0.149 -0.244) 0.385 6.316 ( 4.982 2.876 1.159) 5.868 6.469 ( -0.026 -0.015 -0.185) 0.188 6.564 ( 1.639 0.946 0.297) 1.916 6.644 ( 0.815 0.471 -1.426) 1.709 6.755 ( 4.296 2.480 1.631) 5.222 6.836 ( 0.359 0.207 6.105) 6.119 6.926 ( -4.225 -2.440 -6.892) 8.444 6.974 ( 4.798 2.770 -2.513) 6.084 7.000 ( 14.972 8.644 2.744) 17.504 7.109 ( 0.397 0.229 5.131) 5.151 7.147 ( -1.619 -0.934 -6.639) 6.897 7.209 ( -1.027 -0.593 4.540) 4.692 7.333 ( 0.167 0.096 -0.738) 0.763 7.388 ( -3.068 -1.772 -0.122) 3.545 7.465 ( 4.087 2.360 -3.504) 5.878 7.477 ( -9.329 -5.386 -1.304) 10.851 7.537 ( 8.075 4.662 2.603) 9.681 7.662 ( -7.650 -4.417 -4.657) 9.986 7.872 ( 4.015 2.318 4.008) 6.129 7.915 ( 6.553 3.783 0.069) 7.567 8.088 ( 16.161 9.331 -1.507) 18.722 8.245 ( 12.201 7.044 -0.275) 14.091 8.282 ( 10.708 6.182 0.938) 12.400 8.414 ( -1.289 -0.744 0.343) 1.528 8.444 ( -3.306 -1.909 -0.370) 3.835 8.720 ( 4.348 2.511 2.302) 5.524 8.966 ( -6.508 -3.757 -0.707) 7.548 8.981 ( -6.138 -3.544 0.518) 7.106 9.141 ( -0.941 -0.543 -2.159) 2.417 9.238 ( 0.781 0.451 2.513) 2.670 9.278 ( -2.494 -1.440 -1.174) 3.110 9.343 ( 4.171 2.408 -0.328) 4.828 9.754 ( 0.800 0.462 4.977) 5.062 9.797 ( 4.854 2.802 -3.821) 6.783 9.907 ( -5.823 -3.362 -6.022) 9.026 10.006 ( 1.485 0.857 6.357) 6.584 10.519 ( -2.110 -1.218 5.722) 6.219 10.530 ( -0.648 -0.374 -7.445) 7.482 10.750 ( -6.354 -3.669 -5.347) 9.079 10.760 ( -5.312 -3.067 5.419) 8.185 10.954 ( -2.870 -1.657 0.533) 3.357 11.349 ( -13.286 -7.671 9.578) 18.086 11.514 ( -7.297 -4.213 -1.215) 8.513 11.552 ( -5.079 -2.932 -2.288) 6.295 11.554 ( -7.179 -4.145 -5.777) 10.104 11.594 ( -4.334 -2.502 1.445) 5.209 11.686 ( -2.869 -1.657 -0.536) 3.356 11.790 ( -7.764 -4.482 -12.786) 15.615 11.865 ( 2.850 1.645 9.609) 10.157 11.880 ( -8.942 -5.163 0.144) 10.327 11.958 ( -8.690 -5.017 3.074) 10.495 12.237 ( 4.387 2.533 -0.522) 5.093 12.282 ( -0.052 -0.030 0.297) 0.303 12.324 ( 2.250 1.299 -0.563) 2.659 12.386 ( -3.563 -2.057 -0.444) 4.138 12.400 ( -4.550 -2.627 0.372) 5.267 12.499 ( 5.518 3.186 0.345) 6.381 12.525 ( 5.646 3.260 -0.323) 6.527 15.888 ( -13.182 -7.611 0.679) 15.236 15.903 ( -12.354 -7.133 -0.192) 14.267 16.227 ( -2.602 -1.502 -3.652) 4.729 16.281 ( -19.118 -11.038 10.318) 24.367 16.897 ( 2.409 1.391 -7.532) 8.029 17.025 ( 0.073 0.042 -1.884) 1.886 17.026 ( 2.225 1.285 0.015) 2.569 17.132 ( 4.861 2.807 3.229) 6.476 17.238 ( 9.457 5.460 -0.117) 10.921 17.260 ( 10.011 5.780 0.220) 11.561 17.736 ( 59.160 34.156 3.745) 68.415 18.272 ( 31.509 18.192 -15.011) 39.359 19.089 ( 10.858 6.269 7.919) 14.829 19.768 ( -20.407 -11.782 -0.110) 23.564 19.921 ( -3.067 -1.771 -0.823) 3.636 19.948 ( -0.402 -0.232 0.232) 0.519 20.026 ( 6.750 3.897 0.873) 7.843 20.066 ( 8.970 5.179 -1.038) 10.409 20.188 ( 0.467 0.270 -0.649) 0.844 20.213 ( 2.825 1.631 0.917) 3.388 22.381 ( 2.854 1.648 -4.708) 5.747 22.631 ( -29.011 -16.750 2.473) 33.590 22.771 ( -28.278 -16.326 1.351) 32.680 23.563 ( -0.162 -0.094 1.112) 1.128 23.858 ( -16.688 -9.635 2.699) 19.458 23.955 ( -5.267 -3.041 -0.438) 6.097 24.600 ( -7.686 -4.437 0.122) 8.875 24.631 ( -0.869 -0.502 -0.235) 1.030 24.850 ( -6.705 -3.871 0.319) 7.748 24.882 ( -4.869 -2.811 -0.108) 5.623 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 23.232 13.413 -4.553) 27.209 1.512 ( 6.695 3.866 4.910) 9.158 1.533 ( 0.633 0.365 1.356) 1.540 1.837 ( 9.286 5.362 -5.957) 12.267 2.038 ( 13.855 7.999 4.264) 16.557 2.119 ( 28.080 16.212 2.928) 32.555 2.181 ( 27.194 15.701 1.342) 31.430 2.278 ( 6.574 3.796 -12.068) 14.257 2.448 ( 12.439 7.181 10.844) 17.997 2.535 ( 31.962 18.453 7.133) 37.590 2.662 ( 29.268 16.898 -3.484) 33.975 2.757 ( 18.409 10.629 -1.770) 21.331 2.785 ( 22.983 13.269 -3.715) 26.797 2.931 ( -3.360 -1.940 -6.938) 7.949 3.076 ( 8.263 4.771 4.729) 10.649 3.165 ( 11.710 6.761 0.806) 13.545 3.194 ( 1.612 0.931 6.856) 7.104 3.316 ( 16.355 9.442 2.679) 19.074 3.356 ( 17.356 10.020 -7.166) 21.283 3.375 ( 17.199 9.930 -2.823) 20.060 3.445 ( 11.816 6.822 -4.417) 14.341 3.521 ( 1.185 0.684 -1.173) 1.802 3.594 ( 7.677 4.432 3.588) 9.563 3.645 ( 2.161 1.247 -2.704) 3.679 3.682 ( 9.372 5.411 5.290) 12.046 3.757 ( 3.896 2.249 0.933) 4.594 3.782 ( 1.366 0.788 -1.332) 2.064 3.836 ( 8.259 4.769 2.599) 9.885 3.873 ( 9.298 5.368 -7.104) 12.874 3.909 ( 2.120 1.224 0.771) 2.567 4.074 ( -0.059 -0.034 3.806) 3.806 4.095 ( 5.694 3.288 -0.030) 6.575 4.330 ( 3.193 1.844 -3.491) 5.078 4.367 ( 3.510 2.027 3.799) 5.555 4.432 ( 1.622 0.936 -3.441) 3.918 4.507 ( 4.061 2.344 2.648) 5.385 4.513 ( 0.564 0.326 3.101) 3.169 4.664 ( -1.335 -0.771 4.845) 5.085 4.691 ( -1.788 -1.032 -5.066) 5.471 4.720 ( 3.032 1.751 1.409) 3.775 4.797 ( -0.852 -0.492 2.283) 2.486 4.846 ( -0.779 -0.450 -6.907) 6.965 4.970 ( 6.621 3.822 -3.517) 8.415 4.985 ( 3.651 2.108 4.798) 6.387 5.147 ( 2.993 1.728 -1.810) 3.902 5.169 ( 3.020 1.744 0.037) 3.487 5.256 ( 3.597 2.077 4.105) 5.840 5.322 ( -3.357 -1.938 -3.731) 5.380 5.403 ( 2.265 1.308 2.938) 3.933 5.529 ( -0.693 -0.400 -1.366) 1.583 5.647 ( 9.338 5.391 -2.745) 11.126 5.747 ( 8.713 5.031 0.335) 10.067 5.785 ( 8.327 4.808 3.212) 10.138 5.902 ( -4.333 -2.502 -0.096) 5.004 5.906 ( 1.874 1.082 -2.868) 3.593 6.211 ( 1.952 1.127 -0.723) 2.367 6.433 ( -2.070 -1.195 -0.756) 2.507 6.448 ( 5.022 2.899 0.715) 5.843 6.625 ( 1.214 0.701 3.107) 3.408 6.661 ( 0.603 0.348 -1.365) 1.533 6.806 ( -0.446 -0.257 1.412) 1.503 6.810 ( -1.371 -0.791 6.400) 6.593 6.863 ( 1.174 0.678 -5.981) 6.133 6.969 ( -4.757 -2.747 -1.458) 5.683 7.095 ( -1.359 -0.785 -7.020) 7.194 7.179 ( -2.238 -1.292 6.574) 7.064 7.191 ( -2.078 -1.200 4.990) 5.537 7.226 ( 1.901 1.098 -9.838) 10.080 7.273 ( -1.274 -0.736 4.456) 4.693 7.280 ( 1.896 1.094 11.769) 11.971 7.441 ( 8.061 4.654 -4.341) 10.271 7.512 ( -6.011 -3.471 -4.388) 8.212 7.619 ( 1.604 0.926 -0.423) 1.900 7.622 ( 7.121 4.111 -5.020) 9.634 8.089 ( 7.072 4.083 -0.517) 8.183 8.135 ( 12.641 7.298 7.983) 16.637 8.332 ( -3.064 -1.769 -0.580) 3.585 8.376 ( -0.331 -0.191 -3.530) 3.550 8.470 ( 11.238 6.488 -5.997) 14.296 8.526 ( 8.665 5.003 5.752) 11.541 8.539 ( 12.795 7.387 -2.219) 14.941 8.841 ( -3.665 -2.116 -0.137) 4.235 8.842 ( -5.186 -2.994 -0.589) 6.017 8.873 ( 8.270 4.775 5.674) 11.108 9.085 ( -2.947 -1.701 -5.868) 6.783 9.189 ( -4.289 -2.476 -0.767) 5.011 9.275 ( 2.246 1.297 3.165) 4.092 9.406 ( 1.736 1.002 1.769) 2.673 9.725 ( -8.031 -4.637 -10.834) 14.261 9.756 ( -1.455 -0.840 9.616) 9.762 9.983 ( 9.143 5.279 -5.954) 12.121 10.033 ( 0.777 0.449 7.887) 7.938 10.425 ( -5.796 -3.347 3.035) 7.349 10.502 ( -6.405 -3.698 -9.155) 11.770 10.549 ( -5.384 -3.108 -9.401) 11.271 10.590 ( -8.690 -5.017 8.818) 13.358 10.872 ( -4.463 -2.577 4.967) 7.157 11.008 ( -14.696 -8.484 9.508) 19.451 11.228 ( -14.578 -8.417 -1.278) 16.882 11.344 ( -9.652 -5.572 -9.286) 14.506 11.438 ( -6.821 -3.938 -3.358) 8.562 11.443 ( -8.165 -4.714 2.419) 9.734 11.555 ( -8.256 -4.767 -1.140) 9.601 11.570 ( -10.429 -6.021 -1.262) 12.108 11.639 ( -10.026 -5.789 0.855) 11.609 11.688 ( -12.938 -7.470 0.249) 14.942 11.949 ( 2.441 1.410 5.909) 6.547 12.170 ( -5.028 -2.903 -2.053) 6.158 12.206 ( -8.980 -5.184 -0.745) 10.396 12.221 ( -8.155 -4.708 0.099) 9.417 12.356 ( -1.270 -0.733 -1.813) 2.332 12.357 ( 0.238 0.138 1.924) 1.944 12.666 ( 7.175 4.142 0.332) 8.291 12.681 ( 6.490 3.747 -0.390) 7.504 15.508 ( -17.761 -10.255 2.111) 20.617 15.561 ( -15.985 -9.229 -1.105) 18.491 15.890 ( -12.099 -6.985 3.734) 14.461 16.010 ( -10.522 -6.075 -4.138) 12.835 17.029 ( 6.373 3.680 -4.034) 8.392 17.074 ( 3.898 2.250 -3.530) 5.720 17.089 ( 2.866 1.655 1.155) 3.505 17.237 ( 3.521 2.033 5.097) 6.520 17.488 ( 10.933 6.312 -0.760) 12.647 17.507 ( 10.072 5.815 0.687) 11.650 18.858 ( 16.059 9.272 -12.192) 22.192 18.923 ( 26.179 15.114 10.363) 31.956 19.386 ( 12.568 7.256 8.561) 16.849 19.543 ( 0.990 0.572 -2.228) 2.505 19.812 ( -6.829 -3.943 -6.165) 10.009 19.927 ( -1.737 -1.003 2.756) 3.409 20.169 ( -1.238 -0.715 0.499) 1.514 20.227 ( 2.553 1.474 -1.746) 3.427 20.354 ( 11.035 6.371 -9.490) 15.887 20.486 ( 29.049 16.771 14.601) 36.583 21.797 ( -36.849 -21.275 -17.609) 46.049 21.940 ( -24.626 -14.218 7.128) 29.315 22.362 ( -12.940 -7.471 6.253) 16.197 23.313 ( -22.238 -12.839 -22.651) 34.241 23.475 ( -10.673 -6.162 26.072) 28.837 23.834 ( -6.577 -3.797 -4.508) 8.832 24.371 ( -11.099 -6.408 1.961) 12.965 24.599 ( -6.351 -3.666 -7.800) 10.706 24.646 ( -6.076 -3.508 7.811) 10.499 24.757 ( -4.901 -2.830 -0.891) 5.729 ======================= Grid point 3 (4/28) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -5.712 -3.298 -6.994) 9.614 1.640 ( 5.095 2.942 8.008) 9.937 1.868 ( 20.084 11.595 4.654) 23.653 2.002 ( 7.552 4.360 -7.533) 11.523 2.290 ( 8.115 4.685 3.879) 10.142 2.404 ( 5.714 3.299 -4.128) 7.783 2.677 ( 8.787 5.073 8.906) 13.501 2.709 ( 13.238 7.643 -1.701) 15.380 2.745 ( 16.179 9.341 2.330) 18.826 2.894 ( 6.839 3.949 -8.247) 11.419 2.999 ( 2.052 1.185 -1.656) 2.890 3.044 ( 7.155 4.131 3.498) 8.972 3.170 ( 15.694 9.061 -3.664) 18.488 3.282 ( 18.086 10.442 2.229) 21.003 3.352 ( 18.610 10.744 -5.819) 22.262 3.438 ( 14.643 8.454 -3.194) 17.207 3.510 ( 2.044 1.180 4.908) 5.446 3.582 ( 6.874 3.969 -0.759) 7.974 3.583 ( 7.443 4.297 4.802) 9.845 3.601 ( 17.832 10.295 0.700) 20.602 3.720 ( 4.729 2.730 2.503) 6.007 3.734 ( 12.219 7.055 -3.062) 14.438 3.762 ( 4.460 2.575 4.346) 6.738 3.775 ( 8.559 4.941 -0.485) 9.895 3.869 ( 6.971 4.025 -0.267) 8.054 3.913 ( 8.803 5.082 -2.108) 10.381 3.937 ( 11.600 6.697 -3.359) 13.810 4.021 ( 7.112 4.106 0.003) 8.213 4.064 ( 0.850 0.491 2.837) 3.002 4.112 ( 10.859 6.269 -2.034) 12.703 4.114 ( 11.062 6.387 -0.292) 12.776 4.210 ( 4.149 2.395 1.325) 4.970 4.370 ( -0.390 -0.225 -2.358) 2.401 4.428 ( 1.912 1.104 1.539) 2.691 4.437 ( -0.901 -0.520 -1.333) 1.691 4.542 ( -1.320 -0.762 2.584) 3.000 4.552 ( 3.872 2.236 5.144) 6.816 4.635 ( -2.963 -1.710 -2.753) 4.391 4.698 ( -2.118 -1.223 -0.186) 2.452 4.700 ( 5.549 3.204 1.439) 6.567 4.837 ( -0.674 -0.389 -7.141) 7.184 4.842 ( 1.164 0.672 1.490) 2.007 5.042 ( 0.492 0.284 -1.249) 1.372 5.050 ( 2.341 1.352 0.813) 2.823 5.166 ( -1.468 -0.847 3.222) 3.641 5.208 ( -3.881 -2.241 -4.042) 6.035 5.383 ( 10.535 6.083 0.498) 12.175 5.402 ( 3.985 2.301 -0.198) 4.605 5.558 ( 13.612 7.859 2.191) 15.870 5.572 ( 6.975 4.027 1.946) 8.285 5.675 ( -3.530 -2.038 -0.555) 4.113 5.889 ( -0.375 -0.216 0.129) 0.451 5.926 ( 12.450 7.188 -1.356) 14.440 5.978 ( 7.929 4.578 -3.147) 9.682 6.174 ( 12.432 7.178 4.056) 14.918 6.226 ( -1.741 -1.005 1.467) 2.489 6.403 ( 0.323 0.186 -4.328) 4.344 6.492 ( 0.408 0.236 1.390) 1.468 6.649 ( 3.147 1.817 2.559) 4.444 6.667 ( -0.840 -0.485 3.944) 4.062 6.750 ( -7.411 -4.279 -0.679) 8.584 6.786 ( -2.789 -1.610 -5.761) 6.600 6.872 ( 0.594 0.343 0.846) 1.089 6.895 ( 1.410 0.814 0.279) 1.652 7.034 ( -2.370 -1.368 -1.005) 2.915 7.063 ( -1.167 -0.674 0.356) 1.394 7.203 ( -1.851 -1.069 -4.665) 5.132 7.223 ( 3.533 2.040 -0.399) 4.100 7.367 ( -4.481 -2.587 -4.533) 6.879 7.367 ( 6.043 3.489 10.460) 12.574 7.464 ( 9.158 5.288 3.732) 11.214 7.627 ( 5.081 2.933 2.417) 6.345 7.675 ( 4.790 2.765 -7.676) 9.461 7.787 ( 7.112 4.106 -1.080) 8.283 8.190 ( -3.442 -1.987 -4.978) 6.370 8.192 ( 1.991 1.149 5.097) 5.591 8.427 ( 2.850 1.645 -10.253) 10.768 8.431 ( 7.896 4.559 15.238) 17.757 8.640 ( 1.909 1.102 -3.542) 4.172 8.649 ( 0.794 0.459 3.239) 3.367 8.751 ( 5.014 2.895 -0.429) 5.806 8.779 ( 1.878 1.084 1.635) 2.716 8.815 ( 0.846 0.489 -4.711) 4.811 8.998 ( -0.523 -0.302 0.429) 0.740 9.110 ( 5.964 3.443 -5.448) 8.781 9.152 ( 2.310 1.334 0.242) 2.678 9.326 ( 1.494 0.862 5.880) 6.128 9.394 ( -5.364 -3.097 1.367) 6.343 9.583 ( -1.393 -0.804 -12.372) 12.476 9.661 ( -5.336 -3.081 14.140) 15.424 10.070 ( 2.669 1.541 1.195) 3.305 10.176 ( 3.691 2.131 -3.429) 5.470 10.217 ( -12.060 -6.963 -9.571) 16.897 10.281 ( -4.691 -2.708 -2.398) 5.923 10.401 ( -4.424 -2.554 8.413) 9.843 10.552 ( 1.146 0.662 -5.133) 5.301 10.706 ( -10.382 -5.994 7.310) 14.040 10.715 ( -8.723 -5.037 11.262) 15.110 10.910 ( -11.470 -6.622 -6.612) 14.803 11.113 ( -10.646 -6.146 -10.989) 16.488 11.193 ( -13.227 -7.637 1.882) 15.389 11.229 ( -10.627 -6.135 -0.281) 12.274 11.267 ( -13.156 -7.596 5.890) 16.294 11.346 ( -8.317 -4.802 -2.789) 10.001 11.418 ( -9.656 -5.575 -0.081) 11.151 11.444 ( -7.206 -4.160 0.351) 8.328 11.932 ( -9.698 -5.599 0.678) 11.218 11.950 ( -11.948 -6.898 0.774) 13.819 12.010 ( -1.039 -0.600 3.640) 3.832 12.095 ( -3.377 -1.950 -3.566) 5.284 12.303 ( -3.178 -1.835 -3.044) 4.767 12.332 ( -2.123 -1.225 2.700) 3.646 12.804 ( 4.456 2.573 0.313) 5.155 12.808 ( 4.247 2.452 -0.333) 4.916 15.126 ( -13.949 -8.054 1.415) 16.169 15.197 ( -14.028 -8.099 -1.176) 16.241 15.701 ( -4.532 -2.616 1.514) 5.447 15.833 ( -4.310 -2.488 -2.195) 5.439 17.145 ( 3.992 2.305 -2.250) 5.129 17.155 ( 2.641 1.525 2.222) 3.773 17.206 ( 6.410 3.701 -5.582) 9.271 17.300 ( 2.034 1.175 6.359) 6.779 17.694 ( 5.163 2.981 0.882) 6.026 17.704 ( 6.660 3.845 -1.001) 7.755 18.971 ( -7.072 -4.083 -0.568) 8.186 19.037 ( -11.122 -6.422 1.191) 12.898 19.581 ( -8.772 -5.064 -2.723) 10.488 19.617 ( 6.466 3.733 8.840) 11.571 19.677 ( 5.892 3.402 -7.876) 10.408 19.871 ( -1.595 -0.921 2.666) 3.240 20.132 ( -1.389 -0.802 0.425) 1.660 20.229 ( -1.633 -0.943 0.623) 1.986 20.373 ( -8.906 -5.142 -14.812) 18.031 20.755 ( -15.888 -9.173 19.911) 27.074 21.579 ( 21.626 12.486 -21.281) 32.810 21.712 ( 3.735 2.156 7.469) 8.624 22.105 ( -4.247 -2.452 13.033) 13.925 22.833 ( -15.142 -8.742 -21.178) 27.463 23.259 ( -7.145 -4.125 21.568) 23.092 23.600 ( -12.828 -7.406 -9.564) 17.632 24.106 ( -11.031 -6.369 4.067) 13.371 24.302 ( -14.407 -8.318 -3.077) 16.918 24.604 ( -1.541 -0.890 2.617) 3.165 24.669 ( -2.740 -1.582 -1.477) 3.491 ======================= Grid point 4 (5/28) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -3.975 -2.295 -3.820) 5.972 1.739 ( 2.974 1.717 4.298) 5.501 2.201 ( 8.372 4.834 -2.975) 10.115 2.265 ( 12.881 7.437 3.357) 15.248 2.443 ( 5.135 2.965 2.194) 6.322 2.551 ( 6.925 3.998 -3.700) 8.811 2.727 ( -2.385 -1.377 -7.031) 7.551 2.737 ( -1.542 -0.890 10.229) 10.383 2.964 ( 3.682 2.126 -1.772) 4.607 3.052 ( 1.088 0.628 -5.121) 5.272 3.114 ( 2.765 1.596 5.667) 6.505 3.290 ( 11.482 6.629 -8.593) 15.799 3.409 ( -1.882 -1.087 -2.703) 3.468 3.445 ( 4.870 2.812 -2.277) 6.067 3.510 ( 1.124 0.649 3.124) 3.382 3.554 ( 4.722 2.726 11.854) 13.048 3.707 ( 6.518 3.763 -2.221) 7.848 3.812 ( 8.416 4.859 0.895) 9.759 3.823 ( 5.745 3.317 2.715) 7.168 3.843 ( 11.615 6.706 -1.625) 13.510 3.920 ( 9.880 5.704 -2.148) 11.609 3.937 ( 5.651 3.262 -0.213) 6.528 3.969 ( 9.956 5.748 -2.091) 11.685 3.973 ( 5.730 3.308 2.240) 6.986 4.036 ( 6.045 3.490 -0.888) 7.036 4.045 ( 3.480 2.009 1.474) 4.280 4.095 ( 3.745 2.162 0.373) 4.340 4.147 ( 2.614 1.509 -2.102) 3.679 4.188 ( 8.852 5.111 -1.528) 10.336 4.198 ( -1.721 -0.994 2.234) 2.990 4.277 ( -2.733 -1.578 -0.723) 3.238 4.337 ( 0.506 0.292 3.556) 3.604 4.366 ( 5.974 3.449 -2.822) 7.453 4.409 ( 1.317 0.761 0.072) 1.523 4.500 ( 3.723 2.149 -0.132) 4.301 4.547 ( -3.811 -2.200 -2.931) 5.287 4.553 ( 1.986 1.146 3.228) 3.959 4.622 ( 0.434 0.251 5.352) 5.375 4.717 ( 4.658 2.689 -2.532) 5.944 4.782 ( -2.806 -1.620 -5.997) 6.816 4.821 ( -2.249 -1.298 -0.516) 2.647 4.909 ( 9.552 5.515 2.719) 11.360 5.019 ( -2.152 -1.242 -1.006) 2.681 5.111 ( 2.190 1.264 -1.557) 2.970 5.143 ( 0.271 0.157 0.376) 0.489 5.147 ( -0.831 -0.480 -0.431) 1.052 5.408 ( -0.594 -0.343 -2.898) 2.978 5.538 ( 3.740 2.159 2.134) 4.817 5.569 ( -2.920 -1.686 5.969) 6.856 5.871 ( 3.612 2.085 4.579) 6.194 5.912 ( 14.201 8.199 -0.002) 16.397 5.918 ( 1.632 0.942 -8.326) 8.537 6.084 ( 6.119 3.533 3.879) 8.060 6.133 ( 5.171 2.986 -1.840) 6.248 6.225 ( 1.856 1.072 -1.963) 2.906 6.286 ( 1.290 0.745 1.191) 1.907 6.471 ( 3.080 1.778 0.489) 3.590 6.546 ( -4.742 -2.738 -3.506) 6.501 6.554 ( -7.346 -4.241 4.738) 9.716 6.666 ( 2.026 1.169 -0.698) 2.441 6.698 ( 0.615 0.355 3.903) 3.967 6.731 ( -0.570 -0.329 -0.943) 1.150 6.802 ( -3.000 -1.732 -1.530) 3.787 6.994 ( 9.314 5.377 -0.302) 10.759 7.071 ( -1.452 -0.838 0.740) 1.833 7.091 ( 5.682 3.281 -6.030) 8.911 7.242 ( 5.158 2.978 2.240) 6.364 7.284 ( 0.642 0.371 -5.084) 5.138 7.337 ( 1.509 0.871 0.813) 1.923 7.520 ( 6.382 3.685 9.099) 11.709 7.669 ( 7.916 4.570 -0.673) 9.166 7.684 ( 2.929 1.691 4.301) 5.472 7.794 ( 2.574 1.486 -9.165) 9.635 7.952 ( 5.453 3.148 0.190) 6.299 8.193 ( 3.855 2.225 -1.640) 4.743 8.247 ( 3.636 2.099 5.920) 7.258 8.384 ( -4.702 -2.714 -7.250) 9.057 8.525 ( -1.123 -0.648 8.004) 8.109 8.568 ( -4.393 -2.536 -1.129) 5.197 8.629 ( -2.601 -1.501 0.123) 3.005 8.833 ( 1.171 0.676 -2.642) 2.968 8.904 ( 8.014 4.627 0.479) 9.267 8.915 ( 7.376 4.259 1.220) 8.604 8.971 ( -2.041 -1.179 -2.282) 3.281 9.124 ( -4.315 -2.491 -0.755) 5.039 9.157 ( -8.236 -4.755 -0.221) 9.512 9.242 ( -1.313 -0.758 0.428) 1.575 9.245 ( -6.846 -3.952 0.424) 7.916 9.588 ( -0.818 -0.472 -6.545) 6.613 9.674 ( 3.547 2.048 11.758) 12.451 10.023 ( 0.946 0.546 -5.857) 5.958 10.152 ( -0.174 -0.100 -2.616) 2.624 10.177 ( 3.975 2.295 -1.946) 4.985 10.177 ( -2.736 -1.580 2.576) 4.076 10.493 ( 5.414 3.126 2.772) 6.838 10.531 ( -4.693 -2.710 3.911) 6.683 10.557 ( -2.981 -1.721 5.919) 6.847 10.574 ( 0.603 0.348 0.896) 1.135 10.668 ( -8.356 -4.824 -7.246) 12.067 10.773 ( -17.371 -10.029 -6.196) 20.993 10.886 ( -11.991 -6.923 3.346) 14.244 10.994 ( -6.396 -3.692 -1.517) 7.539 11.068 ( -5.791 -3.343 2.935) 7.303 11.177 ( -5.789 -3.342 -1.771) 6.915 11.233 ( -5.605 -3.236 -0.392) 6.484 11.296 ( -4.935 -2.849 0.437) 5.715 11.665 ( -10.316 -5.956 -0.310) 11.915 11.678 ( -9.980 -5.762 0.547) 11.537 12.039 ( 2.241 1.294 4.321) 5.037 12.040 ( -1.303 -0.753 -2.693) 3.085 12.213 ( -4.302 -2.484 -3.764) 6.232 12.271 ( -2.620 -1.513 2.306) 3.804 12.877 ( 1.884 1.088 0.134) 2.179 12.879 ( 1.843 1.064 -0.135) 2.133 14.871 ( -7.498 -4.329 0.564) 8.676 14.934 ( -7.930 -4.578 -0.570) 9.175 15.653 ( -0.219 -0.126 0.534) 0.590 15.789 ( -0.119 -0.069 -0.784) 0.796 17.219 ( 3.057 1.765 2.696) 4.441 17.237 ( 3.989 2.303 -3.013) 5.504 17.337 ( 1.128 0.651 4.661) 4.839 17.338 ( 4.232 2.443 -3.405) 5.956 17.728 ( -2.178 -1.257 1.326) 2.843 17.770 ( -1.395 -0.805 -1.685) 2.331 18.612 ( -18.088 -10.443 -4.038) 21.273 18.653 ( -14.446 -8.340 3.852) 17.120 19.428 ( -3.930 -2.269 -1.554) 4.796 19.701 ( 1.902 1.098 1.224) 2.514 19.834 ( 5.997 3.462 -4.780) 8.415 19.851 ( -2.459 -1.420 9.128) 9.560 20.121 ( 0.254 0.147 -3.183) 3.197 20.163 ( -3.684 -2.127 3.173) 5.307 20.168 ( -5.044 -2.912 -7.954) 9.859 20.464 ( -6.677 -3.855 3.994) 8.684 21.792 ( 0.084 0.049 -3.104) 3.105 21.812 ( 1.580 0.912 2.123) 2.799 22.389 ( 19.797 11.430 10.500) 25.156 22.675 ( 0.392 0.226 -15.503) 15.509 23.170 ( -0.406 -0.234 15.380) 15.387 23.287 ( -12.642 -7.299 -10.399) 17.923 23.875 ( -8.032 -4.637 2.821) 9.694 23.977 ( -12.146 -7.012 -2.245) 14.203 24.563 ( -1.688 -0.974 1.247) 2.314 24.617 ( -1.708 -0.986 -0.976) 2.201 ======================= Grid point 5 (6/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 -0.000) 0.000 2.317 ( 0.000 0.000 -0.000) 0.000 2.422 ( 0.000 0.000 -0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 -0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 3.000 ( -0.000 -0.000 -0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 -0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 -0.000) 0.000 3.661 ( 0.000 0.000 -0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.910 ( 0.000 0.000 -0.000) 0.000 3.935 ( -0.000 -0.000 0.000) 0.000 3.971 ( 0.000 0.000 -0.000) 0.000 3.992 ( -0.000 -0.000 -0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 -0.000) 0.000 4.069 ( -0.000 -0.000 0.000) 0.000 4.120 ( 0.000 0.000 -0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.171 ( -0.000 -0.000 0.000) 0.000 4.195 ( -0.000 -0.000 -0.000) 0.000 4.330 ( 0.000 0.000 -0.000) 0.000 4.358 ( -0.000 -0.000 -0.000) 0.000 4.413 ( 0.000 0.000 -0.000) 0.000 4.474 ( 0.000 0.000 -0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.607 ( -0.000 -0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 -0.000) 0.000 4.831 ( 0.000 0.000 -0.000) 0.000 4.980 ( 0.000 0.000 -0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 -0.000) 0.000 5.143 ( 0.000 0.000 0.000) 0.000 5.180 ( -0.000 -0.000 0.000) 0.000 5.436 ( 0.000 0.000 -0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.845 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 -0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.229 ( -0.000 -0.000 0.000) 0.000 6.289 ( 0.000 0.000 -0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.381 ( -0.000 -0.000 -0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.496 ( -0.000 -0.000 -0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 -0.000) 0.000 6.838 ( -0.000 -0.000 -0.000) 0.000 6.914 ( 0.000 0.000 0.000) 0.000 6.943 ( 0.000 0.000 0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.269 ( 0.000 0.000 0.000) 0.000 7.332 ( 0.000 0.000 -0.000) 0.000 7.376 ( 0.000 0.000 0.000) 0.000 7.616 ( 0.000 0.000 -0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.793 ( 0.000 0.000 0.000) 0.000 7.825 ( 0.000 0.000 0.000) 0.000 7.989 ( 0.000 0.000 0.000) 0.000 8.261 ( 0.000 0.000 -0.000) 0.000 8.320 ( 0.000 0.000 -0.000) 0.000 8.326 ( 0.000 0.000 0.000) 0.000 8.446 ( 0.000 0.000 -0.000) 0.000 8.524 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 -0.000) 0.000 8.869 ( 0.000 0.000 0.000) 0.000 8.891 ( -0.000 -0.000 -0.000) 0.000 8.991 ( 0.000 0.000 -0.000) 0.000 9.013 ( 0.000 0.000 -0.000) 0.000 9.062 ( 0.000 0.000 0.000) 0.000 9.093 ( -0.000 -0.000 -0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 -0.000) 0.000 9.572 ( 0.000 0.000 0.000) 0.000 9.672 ( 0.000 0.000 0.000) 0.000 10.122 ( 0.000 0.000 -0.000) 0.000 10.218 ( -0.000 -0.000 -0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.405 ( 0.000 0.000 0.000) 0.000 10.439 ( -0.000 -0.000 -0.000) 0.000 10.506 ( 0.000 0.000 -0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.587 ( 0.000 0.000 0.000) 0.000 10.668 ( -0.000 -0.000 0.000) 0.000 10.672 ( 0.000 0.000 -0.000) 0.000 10.918 ( 0.000 0.000 -0.000) 0.000 10.996 ( 0.000 0.000 -0.000) 0.000 11.100 ( 0.000 0.000 0.000) 0.000 11.169 ( 0.000 0.000 -0.000) 0.000 11.235 ( 0.000 0.000 -0.000) 0.000 11.527 ( 0.000 0.000 -0.000) 0.000 11.546 ( 0.000 0.000 0.000) 0.000 12.027 ( 0.000 0.000 -0.000) 0.000 12.111 ( 0.000 0.000 0.000) 0.000 12.115 ( -0.000 -0.000 -0.000) 0.000 12.235 ( -0.000 -0.000 0.000) 0.000 12.898 ( 0.000 0.000 -0.000) 0.000 12.900 ( 0.000 0.000 -0.000) 0.000 14.782 ( 0.000 0.000 0.000) 0.000 14.839 ( 0.000 0.000 0.000) 0.000 15.657 ( 0.000 0.000 0.000) 0.000 15.794 ( 0.000 0.000 0.000) 0.000 17.276 ( 0.000 0.000 0.000) 0.000 17.306 ( 0.000 0.000 -0.000) 0.000 17.349 ( 0.000 0.000 0.000) 0.000 17.384 ( 0.000 0.000 -0.000) 0.000 17.669 ( 0.000 0.000 0.000) 0.000 17.710 ( 0.000 0.000 -0.000) 0.000 18.392 ( 0.000 0.000 -0.000) 0.000 18.471 ( 0.000 0.000 -0.000) 0.000 19.382 ( 0.000 0.000 0.000) 0.000 19.737 ( 0.000 0.000 -0.000) 0.000 19.784 ( -0.000 -0.000 0.000) 0.000 19.919 ( 0.000 0.000 0.000) 0.000 20.089 ( 0.000 0.000 -0.000) 0.000 20.100 ( 0.000 0.000 0.000) 0.000 20.163 ( 0.000 0.000 0.000) 0.000 20.398 ( 0.000 0.000 0.000) 0.000 21.791 ( 0.000 0.000 -0.000) 0.000 21.816 ( 0.000 0.000 0.000) 0.000 22.680 ( 0.000 0.000 -0.000) 0.000 22.705 ( 0.000 0.000 -0.000) 0.000 23.091 ( 0.000 0.000 0.000) 0.000 23.188 ( 0.000 0.000 0.000) 0.000 23.770 ( 0.000 0.000 0.000) 0.000 23.811 ( 0.000 0.000 0.000) 0.000 24.540 ( 0.000 0.000 0.000) 0.000 24.596 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 12.379 21.441 0.000) 24.758 1.470 ( 6.048 10.476 0.000) 12.097 1.541 ( 5.754 9.967 0.000) 11.508 1.788 ( 10.583 18.331 0.000) 21.167 1.808 ( 5.454 9.447 0.000) 10.909 2.019 ( 16.347 28.314 0.000) 32.694 2.088 ( 10.685 18.508 0.000) 21.371 2.228 ( 13.398 23.207 0.000) 26.797 2.243 ( 8.306 14.386 0.000) 16.611 2.379 ( 16.600 28.751 0.000) 33.199 2.495 ( 14.035 24.309 0.000) 28.070 2.570 ( 7.248 12.554 0.000) 14.496 2.840 ( 14.396 24.934 0.000) 28.791 2.867 ( 9.278 16.070 0.000) 18.556 2.986 ( -0.041 -0.070 0.000) 0.081 3.167 ( 0.527 0.914 0.000) 1.055 3.184 ( 8.463 14.659 0.000) 16.927 3.247 ( 10.562 18.293 0.000) 21.123 3.256 ( 6.198 10.735 0.000) 12.396 3.265 ( 9.662 16.735 0.000) 19.324 3.351 ( 2.816 4.877 0.000) 5.631 3.515 ( 0.419 0.725 0.000) 0.837 3.581 ( 1.464 2.536 0.000) 2.928 3.617 ( 5.400 9.353 0.000) 10.800 3.656 ( 3.646 6.314 0.000) 7.291 3.670 ( 1.988 3.443 0.000) 3.975 3.741 ( 2.452 4.247 0.000) 4.904 3.764 ( 2.796 4.842 0.000) 5.591 3.785 ( 0.334 0.578 0.000) 0.668 4.030 ( 1.558 2.698 0.000) 3.115 4.049 ( 3.907 6.767 0.000) 7.814 4.201 ( 4.087 7.080 0.000) 8.175 4.214 ( 1.013 1.755 0.000) 2.027 4.335 ( 1.732 3.000 0.000) 3.465 4.426 ( 2.028 3.512 0.000) 4.056 4.464 ( 2.295 3.975 0.000) 4.590 4.483 ( 0.306 0.530 0.000) 0.612 4.672 ( -0.124 -0.214 0.000) 0.247 4.704 ( -0.060 -0.104 0.000) 0.120 4.708 ( -0.317 -0.550 0.000) 0.635 4.790 ( -1.150 -1.991 0.000) 2.299 4.889 ( 0.264 0.456 0.000) 0.527 4.903 ( 2.913 5.046 0.000) 5.826 4.958 ( 3.110 5.387 0.000) 6.220 5.099 ( 1.005 1.740 0.000) 2.009 5.182 ( 2.684 4.649 0.000) 5.368 5.254 ( 0.600 1.039 0.000) 1.200 5.347 ( -0.767 -1.328 0.000) 1.533 5.399 ( 0.068 0.118 0.000) 0.136 5.508 ( -0.690 -1.194 0.000) 1.379 5.563 ( 3.223 5.582 0.000) 6.446 5.723 ( 6.651 11.521 0.000) 13.303 5.728 ( 6.430 11.138 0.000) 12.861 5.871 ( 0.510 0.883 0.000) 1.020 5.931 ( -5.916 -10.246 0.000) 11.831 6.198 ( 0.733 1.269 0.000) 1.465 6.411 ( 3.275 5.672 0.000) 6.549 6.534 ( 1.699 2.942 0.000) 3.398 6.561 ( -0.026 -0.045 0.000) 0.052 6.670 ( 0.328 0.569 0.000) 0.657 6.758 ( -0.266 -0.460 0.000) 0.532 6.837 ( -2.975 -5.153 0.000) 5.950 6.948 ( 0.318 0.551 0.000) 0.636 6.952 ( 1.707 2.956 0.000) 3.414 7.102 ( -2.719 -4.710 0.000) 5.439 7.130 ( 1.615 2.797 0.000) 3.229 7.170 ( 2.725 4.720 0.000) 5.450 7.234 ( 2.186 3.786 0.000) 4.371 7.264 ( -2.695 -4.668 0.000) 5.390 7.311 ( -2.616 -4.532 0.000) 5.233 7.325 ( -2.090 -3.619 0.000) 4.179 7.576 ( 3.625 6.279 0.000) 7.250 7.580 ( -1.789 -3.099 0.000) 3.579 7.615 ( -0.357 -0.618 0.000) 0.714 8.053 ( 4.383 7.591 0.000) 8.766 8.109 ( 11.044 19.129 0.000) 22.088 8.334 ( 1.744 3.021 0.000) 3.488 8.360 ( 2.892 5.009 0.000) 5.784 8.416 ( 0.522 0.904 0.000) 1.044 8.428 ( 5.545 9.603 0.000) 11.089 8.460 ( 5.278 9.141 0.000) 10.556 8.825 ( 4.390 7.603 0.000) 8.779 8.850 ( -3.557 -6.161 0.000) 7.114 8.885 ( -3.062 -5.304 0.000) 6.125 9.130 ( -1.039 -1.799 0.000) 2.078 9.217 ( -0.409 -0.708 0.000) 0.817 9.266 ( -0.658 -1.139 0.000) 1.315 9.365 ( 0.340 0.588 0.000) 0.679 9.756 ( -1.648 -2.855 0.000) 3.297 9.814 ( -2.193 -3.798 0.000) 4.386 9.910 ( 4.570 7.915 0.000) 9.139 10.024 ( 0.647 1.120 0.000) 1.294 10.465 ( -2.337 -4.048 0.000) 4.674 10.516 ( -0.656 -1.137 0.000) 1.312 10.608 ( -5.827 -10.093 0.000) 11.655 10.634 ( -5.169 -8.954 0.000) 10.339 10.899 ( -2.092 -3.624 0.000) 4.185 11.158 ( -7.137 -12.362 0.000) 14.274 11.296 ( -7.447 -12.899 0.000) 14.895 11.337 ( -7.780 -13.475 0.000) 15.560 11.470 ( -4.363 -7.557 0.000) 8.726 11.492 ( -4.271 -7.398 0.000) 8.543 11.604 ( -3.877 -6.716 0.000) 7.755 11.666 ( -5.419 -9.386 0.000) 10.838 11.725 ( -4.750 -8.227 0.000) 9.500 11.769 ( -7.092 -12.284 0.000) 14.185 11.916 ( 1.529 2.648 0.000) 3.057 12.207 ( -2.973 -5.149 0.000) 5.946 12.286 ( -4.618 -7.999 0.000) 9.236 12.292 ( -3.193 -5.531 0.000) 6.387 12.308 ( 0.259 0.448 0.000) 0.517 12.343 ( -0.487 -0.843 0.000) 0.973 12.622 ( 4.365 7.561 0.000) 8.731 12.642 ( 3.942 6.828 0.000) 7.885 15.536 ( -10.773 -18.659 0.000) 21.546 15.615 ( -9.624 -16.669 0.000) 19.247 16.224 ( -2.619 -4.535 0.000) 5.237 16.293 ( -3.728 -6.457 0.000) 7.456 16.573 ( -4.072 -7.053 0.000) 8.144 16.850 ( -3.128 -5.417 0.000) 6.255 17.138 ( 1.040 1.801 0.000) 2.079 17.188 ( 0.045 0.079 0.000) 0.091 17.491 ( 8.751 15.157 0.000) 17.502 17.524 ( 8.704 15.075 0.000) 17.407 18.749 ( 26.818 46.449 0.000) 53.635 18.820 ( 15.631 27.074 0.000) 31.262 19.279 ( 6.150 10.652 0.000) 12.300 19.534 ( -3.843 -6.656 0.000) 7.685 19.843 ( -3.339 -5.783 0.000) 6.678 19.961 ( 0.280 0.485 0.000) 0.560 20.100 ( 0.624 1.081 0.000) 1.248 20.211 ( 4.067 7.045 0.000) 8.134 20.303 ( 10.158 17.594 0.000) 20.316 20.369 ( 8.411 14.569 0.000) 16.823 22.086 ( -18.674 -32.344 0.000) 37.347 22.185 ( -19.442 -33.675 0.000) 38.885 22.311 ( -7.677 -13.297 0.000) 15.353 23.481 ( -5.006 -8.671 0.000) 10.012 23.506 ( -13.063 -22.627 0.000) 26.127 23.870 ( -3.050 -5.283 0.000) 6.100 24.438 ( -6.242 -10.811 0.000) 12.483 24.619 ( -0.401 -0.695 0.000) 0.802 24.698 ( -6.239 -10.806 0.000) 12.478 24.787 ( -3.296 -5.709 0.000) 6.592 ======================= Grid point 13 (8/28) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 7.523 6.917 -7.558) 12.711 1.553 ( 3.237 6.096 6.241) 9.305 1.793 ( 3.289 13.023 8.036) 15.653 1.958 ( 9.967 6.663 -7.022) 13.894 2.118 ( 11.021 6.178 -0.717) 12.655 2.341 ( 4.410 3.108 -3.020) 6.183 2.496 ( 12.667 10.553 4.089) 16.987 2.547 ( 15.062 16.868 0.098) 22.614 2.684 ( 12.985 16.161 0.857) 20.749 2.831 ( 6.090 7.518 3.676) 10.350 2.957 ( 9.701 12.651 -1.332) 15.998 3.065 ( 7.387 12.005 -3.172) 14.448 3.109 ( 16.699 24.947 1.769) 30.072 3.160 ( 4.283 14.692 -1.072) 15.341 3.252 ( 10.215 22.320 -6.619) 25.424 3.368 ( 6.066 13.446 1.688) 14.847 3.452 ( 13.404 9.535 4.528) 17.061 3.468 ( 6.400 8.632 1.478) 10.847 3.509 ( 3.424 3.295 -3.310) 5.792 3.545 ( 9.655 5.783 2.970) 11.639 3.565 ( 5.834 7.299 -0.836) 9.381 3.655 ( 11.324 12.801 -2.340) 17.250 3.708 ( 6.784 6.624 -1.194) 9.556 3.764 ( 5.825 8.846 1.964) 10.772 3.806 ( 6.819 7.244 0.848) 9.985 3.829 ( 3.878 6.056 -1.000) 7.260 3.853 ( 5.294 7.122 -0.729) 8.904 3.907 ( 7.209 2.664 1.652) 7.861 3.948 ( 10.045 8.832 -0.532) 13.386 4.086 ( 2.020 5.575 0.945) 6.005 4.155 ( 2.858 2.697 -1.555) 4.227 4.208 ( -3.543 10.633 0.456) 11.218 4.375 ( 2.850 1.335 -1.224) 3.376 4.398 ( 3.079 2.618 1.819) 4.432 4.454 ( -0.847 0.134 -1.683) 1.889 4.487 ( 2.736 0.030 2.176) 3.496 4.572 ( 2.521 4.394 1.254) 5.218 4.651 ( -1.345 -2.939 0.907) 3.357 4.667 ( -1.017 -0.636 -2.619) 2.881 4.713 ( 0.696 0.809 1.194) 1.601 4.797 ( 2.079 -0.185 1.546) 2.597 4.884 ( -1.963 1.728 -3.073) 4.035 4.998 ( 3.273 3.046 -0.275) 4.480 5.089 ( 2.351 7.062 -1.187) 7.537 5.218 ( 8.043 5.601 -1.058) 9.858 5.239 ( -2.608 3.356 0.903) 4.345 5.289 ( 0.964 -1.183 -1.366) 2.048 5.318 ( 4.091 2.328 3.072) 5.621 5.436 ( 2.371 4.160 0.498) 4.814 5.506 ( 3.298 -0.812 -0.240) 3.405 5.691 ( 2.084 -2.393 0.847) 3.285 5.768 ( 4.193 1.252 -0.415) 4.395 5.924 ( 1.364 2.627 -1.160) 3.179 5.946 ( 6.989 12.187 -1.906) 14.178 6.043 ( 11.433 11.193 2.926) 16.265 6.215 ( 1.027 -1.053 -0.713) 1.635 6.471 ( -4.960 3.314 -1.413) 6.130 6.502 ( -2.405 0.177 -0.057) 2.412 6.606 ( 1.164 -0.985 0.678) 1.669 6.655 ( -0.311 -2.100 3.564) 4.148 6.743 ( 0.677 -4.926 -1.863) 5.310 6.794 ( 4.304 -5.579 -1.867) 7.289 6.877 ( -5.675 2.698 -1.033) 6.368 6.949 ( -4.087 2.103 2.772) 5.367 7.048 ( -0.637 -1.216 1.359) 1.932 7.117 ( -1.855 -3.071 3.519) 5.025 7.193 ( 0.150 -0.356 -5.017) 5.032 7.235 ( 0.871 1.617 -4.007) 4.408 7.325 ( 2.349 3.631 5.038) 6.639 7.333 ( 10.226 2.773 -0.178) 10.597 7.444 ( 3.197 5.942 -0.080) 6.748 7.490 ( -1.095 -0.101 -0.027) 1.100 7.606 ( 2.044 -1.692 -1.018) 2.842 7.727 ( 7.400 3.503 -1.296) 8.290 8.127 ( -0.079 -3.305 2.319) 4.038 8.243 ( -2.263 -1.840 -3.381) 4.465 8.441 ( 3.945 13.712 6.302) 15.598 8.446 ( 1.041 7.690 -1.472) 7.899 8.581 ( 3.735 3.870 -1.672) 5.632 8.587 ( 5.452 0.378 2.740) 6.113 8.664 ( 8.350 3.732 -4.168) 10.051 8.764 ( 0.516 -1.950 0.082) 2.019 8.795 ( -0.722 -2.408 -0.562) 2.576 8.997 ( 4.812 5.957 5.521) 9.440 9.079 ( -1.801 0.192 -8.311) 8.507 9.188 ( -3.365 0.904 0.506) 3.521 9.261 ( 2.714 -1.255 3.261) 4.424 9.407 ( 2.973 0.699 1.257) 3.302 9.622 ( -5.879 -5.102 -6.299) 10.014 9.760 ( -4.270 0.615 7.309) 8.487 10.031 ( 1.802 0.297 2.367) 2.990 10.078 ( 4.046 -0.524 -4.711) 6.232 10.341 ( -8.599 -4.724 -4.204) 10.674 10.394 ( -6.447 -1.926 -3.781) 7.718 10.432 ( -4.665 -8.521 9.362) 13.491 10.501 ( 1.882 -3.666 -4.752) 6.290 10.790 ( -6.125 -6.151 4.872) 9.954 10.862 ( -12.562 -6.378 6.290) 15.428 11.009 ( -10.551 -11.711 -1.602) 15.844 11.105 ( -1.690 -14.465 -8.223) 16.725 11.261 ( -7.592 -11.800 0.894) 14.059 11.302 ( -7.616 -8.813 0.533) 11.661 11.394 ( -11.908 -12.909 0.297) 17.565 11.423 ( -7.593 -8.841 -0.671) 11.673 11.516 ( -7.320 -6.534 1.213) 9.886 11.579 ( -7.652 -2.165 -1.452) 8.084 11.943 ( 0.483 -2.584 2.736) 3.794 12.050 ( -6.579 -8.378 -0.500) 10.664 12.077 ( -8.995 -6.855 0.779) 11.336 12.165 ( -6.348 -1.500 -2.296) 6.915 12.293 ( 0.215 -4.965 0.150) 4.972 12.310 ( -0.020 -4.492 0.352) 4.506 12.759 ( 3.926 4.180 0.113) 5.736 12.769 ( 3.703 4.214 -0.132) 5.612 15.211 ( -7.994 -12.743 0.738) 15.061 15.301 ( -8.959 -12.228 -0.523) 15.167 15.967 ( -21.717 6.894 2.030) 22.875 16.034 ( -15.756 3.505 -1.985) 16.262 16.670 ( 22.961 -24.028 -3.792) 33.451 16.844 ( 14.268 -18.911 2.759) 23.850 17.172 ( 1.095 1.583 0.645) 2.030 17.198 ( 1.539 -0.445 0.093) 1.604 17.757 ( 4.169 11.753 -0.294) 12.474 17.777 ( 2.777 12.386 0.312) 12.697 19.173 ( -3.525 16.800 -3.624) 17.544 19.204 ( -3.758 9.585 3.282) 10.805 19.480 ( 9.593 0.713 5.509) 11.085 19.536 ( 8.036 -0.281 -2.477) 8.414 19.677 ( -7.566 -8.575 -3.957) 12.101 19.939 ( -5.387 2.043 4.625) 7.388 20.078 ( 2.858 -5.667 -3.277) 7.143 20.298 ( -0.671 4.437 -2.078) 4.945 20.642 ( -7.368 19.726 -10.062) 23.338 20.827 ( 11.177 10.513 19.541) 24.846 21.562 ( -0.472 -20.557 7.559) 21.908 21.606 ( -14.762 6.700 -24.518) 29.393 22.034 ( 0.167 -20.986 12.019) 24.185 23.027 ( -16.721 -13.088 -15.672) 26.391 23.276 ( -4.861 -11.984 16.427) 20.907 23.697 ( -8.372 -10.097 -4.405) 13.837 24.195 ( -8.382 -10.134 2.048) 13.310 24.424 ( -10.892 -12.040 -2.179) 16.381 24.596 ( -0.622 -2.938 2.040) 3.630 24.678 ( -2.646 -4.912 -0.769) 5.632 ======================= Grid point 14 (9/28) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -9.846 9.211 -5.455) 14.545 1.735 ( 5.258 7.698 5.162) 10.655 2.035 ( 13.411 5.195 7.071) 16.027 2.236 ( 6.671 13.881 -7.265) 17.029 2.339 ( 9.668 1.924 -0.347) 9.863 2.450 ( 5.017 1.164 -3.764) 6.379 2.671 ( 3.159 2.401 6.871) 7.934 2.819 ( 4.166 3.842 -0.007) 5.667 2.963 ( 1.524 6.943 -0.538) 7.129 3.054 ( 8.189 5.647 1.133) 10.012 3.092 ( 2.524 11.876 -2.237) 12.346 3.268 ( -0.264 11.941 -3.084) 12.335 3.328 ( 5.288 5.642 -4.065) 8.736 3.486 ( 0.806 4.391 -1.943) 4.869 3.524 ( -0.973 2.771 6.203) 6.863 3.574 ( 4.565 13.412 4.251) 14.792 3.626 ( 6.511 4.704 -1.925) 8.260 3.688 ( 13.832 11.701 -1.749) 18.202 3.726 ( 6.683 5.041 -0.103) 8.372 3.786 ( 5.664 7.758 1.595) 9.738 3.825 ( 13.441 9.973 2.465) 16.917 3.863 ( 3.953 7.118 0.093) 8.143 3.900 ( 5.829 6.959 0.233) 9.080 3.923 ( 5.647 7.979 -0.908) 9.818 3.965 ( 6.491 5.036 -0.728) 8.248 4.006 ( 4.905 3.098 1.080) 5.901 4.009 ( 5.690 1.542 -0.417) 5.910 4.090 ( 7.017 5.884 -2.246) 9.429 4.156 ( 3.280 4.485 -2.516) 6.099 4.205 ( 2.361 3.171 2.282) 4.565 4.265 ( 3.918 5.525 3.642) 7.690 4.304 ( 5.795 5.985 -2.617) 8.733 4.371 ( -1.473 2.008 0.275) 2.506 4.415 ( -2.434 -1.594 -1.148) 3.127 4.482 ( 2.560 4.345 -0.969) 5.136 4.545 ( -2.024 -1.497 2.553) 3.585 4.570 ( 3.180 0.185 1.755) 3.637 4.621 ( -2.335 0.634 -0.574) 2.487 4.667 ( 1.054 -0.570 -0.947) 1.527 4.747 ( 1.928 -0.802 2.398) 3.180 4.842 ( 0.696 0.564 -1.277) 1.560 4.858 ( 0.195 1.616 -5.246) 5.493 5.080 ( -0.596 5.575 1.216) 5.737 5.169 ( -1.917 8.361 -0.503) 8.593 5.208 ( -1.968 1.638 -0.147) 2.565 5.234 ( -2.757 9.351 0.086) 9.750 5.416 ( 2.028 0.862 -1.733) 2.803 5.493 ( 3.832 4.704 2.222) 6.462 5.540 ( 5.734 0.581 2.680) 6.356 5.694 ( 13.446 2.738 -2.393) 13.929 5.776 ( 11.913 6.886 3.492) 14.196 5.873 ( 4.840 1.558 -0.092) 5.086 6.040 ( 3.925 3.700 -2.120) 5.796 6.143 ( -3.239 4.162 -4.147) 6.709 6.215 ( 5.451 5.702 3.932) 8.814 6.269 ( -0.482 -0.795 -0.091) 0.935 6.410 ( 1.416 0.732 -0.593) 1.701 6.475 ( 6.555 -2.940 0.688) 7.217 6.579 ( -1.065 -6.180 -1.880) 6.547 6.633 ( -3.646 -1.709 3.191) 5.138 6.675 ( 1.839 -1.328 3.250) 3.964 6.766 ( -1.600 -1.858 -2.630) 3.596 6.919 ( -0.040 2.711 -1.323) 3.017 6.966 ( 1.108 6.525 2.890) 7.222 7.030 ( 1.512 2.908 -2.527) 4.139 7.114 ( -1.379 2.204 -3.650) 4.481 7.211 ( 2.279 2.234 1.704) 3.618 7.263 ( 0.915 2.255 -3.130) 3.965 7.348 ( -1.742 -1.507 2.269) 3.233 7.451 ( 3.640 4.541 2.729) 6.428 7.570 ( 9.423 6.293 -0.389) 11.338 7.619 ( 4.153 -1.331 2.820) 5.193 7.707 ( 8.091 4.852 -4.502) 10.453 7.906 ( 8.041 3.086 0.727) 8.644 8.076 ( 2.446 -4.363 0.826) 5.069 8.225 ( 1.362 0.274 0.307) 1.423 8.459 ( -4.575 -0.191 -6.202) 7.709 8.547 ( -1.815 -0.192 7.407) 7.628 8.577 ( 0.036 -6.875 0.016) 6.875 8.603 ( -1.888 -3.086 0.400) 3.640 8.771 ( 5.548 2.539 -1.056) 6.192 8.820 ( 5.333 4.093 0.136) 6.724 8.895 ( 4.369 4.868 -0.629) 6.571 9.020 ( -2.781 1.550 -2.856) 4.277 9.113 ( -0.458 -2.936 -1.074) 3.160 9.145 ( 1.853 -4.979 1.356) 5.483 9.282 ( -1.481 -0.914 0.598) 1.840 9.362 ( -8.855 -1.409 2.799) 9.393 9.558 ( 1.752 -1.241 -7.440) 7.744 9.708 ( -3.165 4.817 12.008) 13.320 9.993 ( -0.403 -8.851 -8.438) 12.236 10.071 ( 3.738 -1.833 0.123) 4.165 10.164 ( -3.977 -6.306 0.217) 7.459 10.274 ( -5.407 2.564 -3.421) 6.893 10.461 ( 2.485 5.122 1.770) 5.962 10.524 ( 4.201 -0.889 2.347) 4.894 10.571 ( -5.893 -7.370 3.362) 10.017 10.636 ( -8.310 -3.387 6.714) 11.207 10.763 ( -7.642 -6.443 -4.928) 11.144 10.928 ( -7.080 -10.180 -8.534) 15.053 10.989 ( -9.779 -11.115 3.383) 15.186 11.016 ( -8.858 -12.434 -4.120) 15.813 11.102 ( -6.197 -8.718 7.093) 12.834 11.205 ( -6.654 -7.945 -2.390) 10.636 11.355 ( -6.183 -1.571 2.177) 6.741 11.420 ( -9.168 0.263 -2.108) 9.411 11.780 ( -9.657 -7.935 0.019) 12.499 11.799 ( -10.723 -7.868 0.305) 13.303 11.992 ( 1.624 -1.879 3.446) 4.248 12.056 ( -3.346 -2.349 -2.790) 4.950 12.220 ( -1.702 -6.146 -2.633) 6.900 12.254 ( -0.055 -6.269 2.291) 6.675 12.843 ( 2.624 1.048 0.045) 2.826 12.851 ( 2.385 1.259 -0.049) 2.697 14.989 ( -8.133 -3.360 0.598) 8.820 15.058 ( -9.088 -3.870 -0.546) 9.893 15.742 ( -9.870 3.738 0.903) 10.593 15.853 ( -7.441 2.225 -1.290) 7.873 16.803 ( 21.712 -28.150 -2.511) 35.639 16.905 ( 18.045 -26.337 2.942) 32.061 17.212 ( 1.782 1.622 1.488) 2.832 17.238 ( 2.420 1.680 -1.035) 3.123 17.793 ( -5.676 -1.912 0.550) 6.015 17.863 ( -2.271 1.779 -0.932) 3.032 19.039 ( -19.454 7.528 -1.392) 20.907 19.108 ( -19.497 16.690 1.739) 25.724 19.422 ( -4.893 -11.516 -2.554) 12.770 19.587 ( 4.463 -2.563 2.597) 5.765 19.767 ( 10.284 5.304 -1.754) 11.704 19.861 ( -2.468 -1.117 5.646) 6.262 20.097 ( 1.317 -1.275 -5.629) 5.920 20.294 ( -4.515 4.291 -0.317) 6.237 20.460 ( -21.937 13.740 -5.820) 26.531 20.686 ( -17.273 2.910 9.225) 19.797 21.628 ( 14.487 -9.127 2.994) 17.382 21.702 ( 6.132 -6.559 -9.353) 12.965 22.173 ( 18.757 13.632 11.445) 25.858 22.748 ( -6.846 1.060 -17.835) 19.133 23.122 ( -0.155 -8.520 17.347) 19.327 23.400 ( -10.867 -12.059 -7.628) 17.936 23.957 ( -7.995 -7.421 2.705) 11.238 24.097 ( -11.699 -11.277 -1.931) 16.364 24.540 ( -0.442 -5.603 1.315) 5.772 24.592 ( -0.659 -6.337 -0.939) 6.440 ======================= Grid point 15 (10/28) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -9.037 12.042 -1.661) 15.147 1.850 ( -1.345 7.950 1.265) 8.162 2.292 ( 7.073 4.889 4.700) 9.799 2.415 ( 4.112 2.755 -4.536) 6.713 2.473 ( 1.389 -0.954 2.045) 2.649 2.538 ( 6.899 -1.766 -3.647) 8.001 2.736 ( -1.109 6.835 4.553) 8.287 2.878 ( -3.829 10.892 -1.926) 11.705 3.020 ( -0.032 3.219 -2.228) 3.915 3.104 ( -7.234 4.466 -1.834) 8.697 3.164 ( 0.934 1.857 4.074) 4.574 3.349 ( -2.031 -0.403 -4.009) 4.512 3.360 ( 0.444 -0.924 -1.905) 2.163 3.521 ( 0.858 2.159 0.306) 2.343 3.539 ( -1.813 3.925 2.930) 5.222 3.694 ( -0.222 6.221 4.673) 7.784 3.815 ( 8.992 6.232 -1.681) 11.069 3.874 ( 4.869 2.771 -0.347) 5.613 3.922 ( 3.199 5.459 1.314) 6.462 3.964 ( 1.918 3.541 -0.607) 4.072 3.980 ( 3.832 2.576 -1.831) 4.967 4.011 ( 2.384 2.867 1.072) 3.880 4.038 ( 1.527 1.599 2.379) 3.248 4.046 ( 3.207 0.228 -3.164) 4.511 4.079 ( 0.620 0.752 -0.728) 1.216 4.096 ( 0.566 0.854 1.765) 2.041 4.128 ( 5.267 5.765 -1.479) 7.947 4.177 ( -0.950 1.213 0.631) 1.665 4.201 ( 0.345 2.052 -0.518) 2.144 4.247 ( -0.222 0.843 -0.685) 1.108 4.295 ( 1.070 3.040 -0.753) 3.310 4.327 ( -2.530 -1.797 3.231) 4.480 4.411 ( -0.358 -0.574 0.715) 0.984 4.461 ( 3.071 3.502 -1.809) 4.997 4.527 ( -4.141 1.547 -1.129) 4.563 4.561 ( 2.322 1.697 0.207) 2.883 4.571 ( 3.001 1.767 -0.108) 3.484 4.634 ( -2.172 1.047 4.003) 4.673 4.683 ( 3.652 -2.576 -2.970) 5.366 4.738 ( 1.475 -4.343 2.007) 5.006 4.800 ( -2.359 0.420 -2.906) 3.767 4.956 ( 5.619 -1.963 -1.593) 6.162 5.083 ( -4.532 6.603 0.772) 8.046 5.197 ( -3.221 6.592 2.616) 7.789 5.223 ( -4.342 9.817 -1.809) 10.885 5.331 ( -2.462 13.269 -1.364) 13.564 5.432 ( -0.986 2.002 -1.606) 2.749 5.555 ( -0.753 4.615 2.328) 5.223 5.593 ( -1.071 2.130 0.247) 2.397 5.844 ( 7.946 -4.751 6.276) 11.185 5.988 ( -6.923 4.162 -7.252) 10.856 6.012 ( 10.924 -5.282 2.061) 12.308 6.092 ( 6.911 1.763 2.759) 7.648 6.134 ( 0.340 -0.068 -2.483) 2.507 6.228 ( 2.703 1.846 -2.020) 3.847 6.337 ( 0.827 2.073 1.177) 2.523 6.378 ( -5.571 -5.600 -2.783) 8.375 6.466 ( -2.788 -0.222 3.299) 4.325 6.591 ( -0.499 1.424 0.425) 1.568 6.639 ( -4.872 0.571 -3.150) 5.830 6.676 ( 9.145 1.796 5.301) 10.721 6.769 ( 0.161 1.816 -2.822) 3.360 6.898 ( 1.858 4.219 2.437) 5.215 7.001 ( -5.600 -6.574 -2.773) 9.070 7.096 ( 2.553 -1.718 1.296) 3.339 7.195 ( 6.487 8.039 -5.746) 11.821 7.274 ( 0.897 0.018 -2.256) 2.428 7.297 ( 1.546 1.065 8.730) 8.930 7.390 ( -0.936 6.690 -1.602) 6.943 7.548 ( 5.303 0.644 -1.034) 5.441 7.703 ( 5.351 0.017 3.286) 6.279 7.777 ( 4.258 4.965 -0.666) 6.575 7.812 ( 1.643 1.661 -2.900) 3.724 8.007 ( 2.459 -2.331 1.240) 3.608 8.151 ( 5.194 -1.080 0.602) 5.339 8.302 ( 4.478 1.470 1.565) 4.966 8.360 ( -3.674 0.071 -3.147) 4.838 8.419 ( -2.941 -9.068 0.411) 9.541 8.484 ( 1.744 -10.636 -0.408) 10.786 8.546 ( -2.252 -0.669 0.888) 2.511 8.858 ( 3.309 -1.075 -0.382) 3.501 8.950 ( -1.140 1.624 0.041) 1.985 8.970 ( -2.450 -6.635 -2.009) 7.353 9.007 ( 3.551 4.668 1.554) 6.067 9.030 ( 3.009 -0.762 2.256) 3.837 9.088 ( -3.071 1.269 -1.120) 3.507 9.205 ( -6.615 -0.691 -0.559) 6.674 9.225 ( -2.994 -1.478 0.609) 3.394 9.545 ( 0.594 -3.074 -1.830) 3.627 9.658 ( -1.330 -4.620 1.609) 5.070 10.042 ( 4.318 -3.178 1.607) 5.597 10.122 ( 2.311 -0.791 -1.719) 2.987 10.168 ( 10.068 4.167 1.139) 10.955 10.255 ( -0.507 3.327 -3.994) 5.223 10.457 ( 0.859 -1.695 4.058) 4.481 10.489 ( -7.201 -4.908 0.454) 8.727 10.523 ( -1.088 -3.320 4.555) 5.740 10.545 ( -4.118 -4.491 0.111) 6.094 10.610 ( -3.191 -2.998 -6.082) 7.494 10.670 ( -3.243 2.764 -2.071) 4.737 10.750 ( -7.298 -5.392 1.662) 9.225 10.910 ( 2.078 -2.302 -4.065) 5.113 10.962 ( -1.456 -5.762 5.726) 8.253 11.061 ( -1.376 -5.259 -1.452) 5.627 11.273 ( -5.795 3.836 -0.538) 6.971 11.291 ( -4.362 2.238 0.320) 4.913 11.559 ( -6.082 -4.258 -0.290) 7.430 11.577 ( -5.623 -3.928 0.367) 6.869 11.998 ( 0.872 -3.335 -1.223) 3.657 12.035 ( 4.414 -1.802 3.540) 5.938 12.120 ( -1.980 -6.412 -3.538) 7.586 12.196 ( 1.086 -5.614 1.294) 5.863 12.877 ( 1.405 -0.948 0.007) 1.695 12.883 ( 1.225 -0.762 -0.006) 1.443 14.862 ( -6.117 3.820 0.204) 7.214 14.916 ( -6.140 3.217 -0.213) 6.935 15.672 ( -1.884 1.157 0.220) 2.222 15.802 ( -1.059 0.698 -0.328) 1.310 16.861 ( 19.979 -32.201 -0.705) 37.901 16.938 ( 19.571 -32.187 1.143) 37.687 17.269 ( 1.919 2.276 1.168) 3.198 17.305 ( 1.629 2.728 -0.925) 3.309 17.609 ( -5.503 -7.095 -0.710) 9.007 17.767 ( -3.390 -4.626 0.086) 5.736 18.824 ( -18.548 20.331 -0.599) 27.527 18.964 ( -21.398 29.325 0.705) 36.309 19.277 ( 2.007 -11.202 0.190) 11.382 19.656 ( 4.074 -0.173 -3.266) 5.224 19.797 ( -2.667 -1.031 6.415) 7.024 19.968 ( 6.017 3.277 1.031) 6.929 20.057 ( -3.654 -0.318 -6.716) 7.652 20.242 ( -5.409 4.525 0.943) 7.115 20.324 ( -11.873 15.467 0.606) 19.508 20.504 ( -8.735 7.673 0.810) 11.655 21.710 ( 5.864 -6.914 -0.416) 9.075 21.748 ( 5.208 -6.080 0.306) 8.011 22.581 ( 10.912 6.163 4.224) 13.224 22.758 ( 0.201 6.800 -6.126) 9.155 23.068 ( 0.957 -9.368 2.292) 9.691 23.150 ( -2.754 -6.330 -0.435) 6.917 23.788 ( -4.078 -2.985 1.023) 5.156 23.836 ( -6.008 -5.631 -0.995) 8.295 24.486 ( 1.931 -6.578 0.475) 6.872 24.533 ( 2.244 -7.367 -0.397) 7.711 ======================= Grid point 23 (11/28) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 6.800 11.777 0.000) 13.599 1.771 ( 7.140 12.366 0.000) 14.279 1.822 ( -0.259 -0.449 0.000) 0.518 2.234 ( 8.183 14.174 0.000) 16.367 2.277 ( 4.369 7.568 0.000) 8.738 2.399 ( 1.836 3.181 0.000) 3.673 2.683 ( 4.814 8.339 0.000) 9.629 2.744 ( 3.818 6.613 0.000) 7.636 2.997 ( 2.277 3.944 0.000) 4.554 2.998 ( 7.965 13.795 0.000) 15.929 3.160 ( 7.701 13.338 0.000) 15.401 3.277 ( 3.854 6.675 0.000) 7.707 3.411 ( 0.097 0.169 0.000) 0.195 3.531 ( 2.344 4.060 0.000) 4.688 3.534 ( 3.437 5.953 0.000) 6.873 3.577 ( 4.361 7.553 0.000) 8.722 3.626 ( 9.723 16.841 0.000) 19.447 3.632 ( 8.712 15.090 0.000) 17.424 3.698 ( 8.859 15.345 0.000) 17.718 3.750 ( 6.820 11.813 0.000) 13.641 3.770 ( 4.821 8.351 0.000) 9.642 3.854 ( 5.380 9.319 0.000) 10.761 3.912 ( 5.272 9.132 0.000) 10.545 3.930 ( 2.986 5.173 0.000) 5.973 3.934 ( 3.328 5.764 0.000) 6.656 3.947 ( 3.273 5.669 0.000) 6.546 3.948 ( 1.745 3.022 0.000) 3.489 4.068 ( 4.420 7.655 0.000) 8.839 4.117 ( 5.866 10.161 0.000) 11.733 4.214 ( 1.962 3.398 0.000) 3.924 4.246 ( 5.315 9.206 0.000) 10.631 4.303 ( -0.053 -0.091 0.000) 0.106 4.406 ( 0.020 0.034 0.000) 0.039 4.439 ( -0.121 -0.210 0.000) 0.243 4.478 ( 3.106 5.380 0.000) 6.212 4.519 ( -0.386 -0.669 0.000) 0.773 4.568 ( -0.440 -0.762 0.000) 0.880 4.642 ( 0.317 0.550 0.000) 0.635 4.678 ( 0.452 0.784 0.000) 0.905 4.768 ( -1.026 -1.778 0.000) 2.053 4.775 ( 2.302 3.988 0.000) 4.604 4.897 ( -0.128 -0.221 0.000) 0.255 5.121 ( 2.899 5.021 0.000) 5.798 5.185 ( -0.996 -1.725 0.000) 1.992 5.274 ( 5.024 8.701 0.000) 10.047 5.352 ( 4.211 7.293 0.000) 8.422 5.353 ( 2.959 5.126 0.000) 5.919 5.435 ( 6.574 11.387 0.000) 13.148 5.532 ( 2.867 4.966 0.000) 5.735 5.592 ( 4.748 8.224 0.000) 9.496 5.701 ( 2.188 3.790 0.000) 4.376 5.818 ( 1.900 3.290 0.000) 3.799 6.016 ( 3.255 5.637 0.000) 6.509 6.187 ( -0.662 -1.147 0.000) 1.325 6.201 ( 5.943 10.293 0.000) 11.885 6.219 ( 3.798 6.578 0.000) 7.595 6.392 ( -4.636 -8.029 0.000) 9.272 6.525 ( 0.463 0.802 0.000) 0.926 6.561 ( -3.723 -6.448 0.000) 7.445 6.602 ( -0.169 -0.292 0.000) 0.337 6.685 ( -0.177 -0.306 0.000) 0.353 6.691 ( 0.010 0.017 0.000) 0.020 6.956 ( 2.477 4.290 0.000) 4.953 6.980 ( -3.298 -5.712 0.000) 6.596 7.058 ( 1.679 2.909 0.000) 3.359 7.080 ( 3.011 5.215 0.000) 6.021 7.250 ( 3.225 5.585 0.000) 6.449 7.254 ( -0.087 -0.151 0.000) 0.174 7.375 ( -1.094 -1.894 0.000) 2.188 7.467 ( 2.164 3.749 0.000) 4.329 7.502 ( 6.060 10.496 0.000) 12.120 7.576 ( -0.164 -0.284 0.000) 0.328 7.657 ( 6.260 10.843 0.000) 12.520 7.793 ( 1.542 2.672 0.000) 3.085 8.043 ( -0.411 -0.712 0.000) 0.822 8.215 ( -0.557 -0.964 0.000) 1.113 8.520 ( -1.125 -1.948 0.000) 2.249 8.525 ( -3.154 -5.462 0.000) 6.307 8.537 ( -2.494 -4.320 0.000) 4.988 8.611 ( -1.202 -2.082 0.000) 2.404 8.766 ( 2.538 4.396 0.000) 5.076 8.798 ( 2.530 4.382 0.000) 5.060 8.839 ( 4.822 8.353 0.000) 9.645 9.068 ( -0.284 -0.492 0.000) 0.569 9.073 ( 0.750 1.298 0.000) 1.499 9.120 ( -3.957 -6.853 0.000) 7.913 9.285 ( 1.005 1.740 0.000) 2.010 9.486 ( 2.951 5.111 0.000) 5.902 9.489 ( -4.513 -7.816 0.000) 9.025 9.817 ( 3.241 5.614 0.000) 6.483 9.889 ( -7.659 -13.265 0.000) 15.317 10.033 ( 0.146 0.253 0.000) 0.292 10.169 ( -5.993 -10.379 0.000) 11.985 10.402 ( -1.953 -3.383 0.000) 3.907 10.402 ( 0.485 0.840 0.000) 0.970 10.486 ( 4.798 8.311 0.000) 9.597 10.588 ( -6.712 -11.626 0.000) 13.425 10.727 ( -4.383 -7.591 0.000) 8.766 10.829 ( -5.233 -9.065 0.000) 10.467 10.836 ( -4.497 -7.790 0.000) 8.995 11.013 ( -6.968 -12.069 0.000) 13.937 11.078 ( -9.193 -15.922 0.000) 18.386 11.102 ( -6.134 -10.624 0.000) 12.268 11.227 ( -5.797 -10.040 0.000) 11.593 11.408 ( -2.381 -4.124 0.000) 4.762 11.517 ( -2.375 -4.114 0.000) 4.750 11.819 ( -5.121 -8.869 0.000) 10.241 11.854 ( -6.044 -10.468 0.000) 12.087 11.976 ( -1.841 -3.190 0.000) 3.683 12.118 ( -2.361 -4.089 0.000) 4.721 12.165 ( -3.705 -6.417 0.000) 7.410 12.201 ( -3.357 -5.814 0.000) 6.713 12.823 ( 1.180 2.044 0.000) 2.361 12.834 ( 1.181 2.045 0.000) 2.362 15.043 ( -2.365 -4.096 0.000) 4.729 15.123 ( -3.062 -5.303 0.000) 6.123 16.005 ( -3.273 -5.670 0.000) 6.547 16.049 ( -3.284 -5.688 0.000) 6.568 16.271 ( -5.432 -9.409 0.000) 10.864 16.493 ( -7.287 -12.622 0.000) 14.574 17.206 ( 1.184 2.050 0.000) 2.368 17.227 ( 1.756 3.042 0.000) 3.512 17.831 ( -2.879 -4.986 0.000) 5.757 17.888 ( -0.906 -1.569 0.000) 1.812 19.295 ( -1.236 -2.141 0.000) 2.472 19.309 ( -3.001 -5.197 0.000) 6.002 19.473 ( -0.187 -0.325 0.000) 0.375 19.561 ( 1.990 3.446 0.000) 3.979 19.624 ( 4.864 8.424 0.000) 9.727 19.905 ( -3.280 -5.682 0.000) 6.561 20.063 ( 2.541 4.401 0.000) 5.081 20.367 ( 0.778 1.347 0.000) 1.556 20.903 ( -0.076 -0.132 0.000) 0.152 21.038 ( 6.144 10.642 0.000) 12.288 21.173 ( -5.378 -9.315 0.000) 10.756 21.585 ( -7.889 -13.664 0.000) 15.778 22.049 ( 13.612 23.576 0.000) 27.223 22.850 ( -2.391 -4.141 0.000) 4.781 23.053 ( -4.883 -8.458 0.000) 9.766 23.430 ( -8.863 -15.352 0.000) 17.727 23.993 ( -5.194 -8.997 0.000) 10.389 24.146 ( -8.270 -14.324 0.000) 16.540 24.508 ( -3.301 -5.717 0.000) 6.601 24.555 ( -4.057 -7.027 0.000) 8.114 ======================= Grid point 24 (12/28) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -11.420 14.988 -2.195) 18.971 1.909 ( 4.561 7.980 1.850) 9.376 2.102 ( 16.563 0.838 0.901) 16.609 2.393 ( 1.381 4.381 3.077) 5.529 2.419 ( 3.052 2.813 1.170) 4.313 2.473 ( 3.403 0.976 -5.904) 6.884 2.818 ( 1.973 8.991 3.481) 9.841 2.932 ( 7.136 9.089 -1.763) 11.689 3.071 ( 1.079 5.385 -1.364) 5.659 3.182 ( 0.243 5.527 1.320) 5.688 3.321 ( -3.985 6.864 -1.002) 8.000 3.351 ( -0.028 -0.447 -0.790) 0.908 3.366 ( -0.913 0.341 -3.061) 3.212 3.521 ( -1.343 -1.442 2.765) 3.395 3.628 ( 0.076 6.959 3.664) 7.865 3.709 ( 5.114 4.545 -1.061) 6.924 3.816 ( -0.781 5.521 1.571) 5.793 3.863 ( 2.300 7.867 -2.649) 8.613 3.925 ( 5.670 10.009 2.504) 11.772 3.944 ( 3.117 5.690 -3.642) 7.440 3.974 ( 2.994 5.573 0.077) 6.327 4.001 ( 3.863 5.873 1.353) 7.159 4.011 ( 3.089 3.915 0.207) 4.992 4.027 ( 2.385 3.164 -0.572) 4.003 4.043 ( 3.785 1.800 -0.311) 4.202 4.075 ( 4.843 4.033 -0.279) 6.309 4.081 ( 6.113 5.844 0.867) 8.501 4.184 ( 3.887 4.373 -0.495) 5.872 4.226 ( -2.445 1.339 -2.595) 3.808 4.243 ( -1.318 0.798 1.673) 2.275 4.316 ( 0.938 1.218 2.920) 3.300 4.375 ( -0.819 0.972 -0.745) 1.473 4.432 ( 4.381 4.776 -1.457) 6.643 4.453 ( -1.877 1.925 1.446) 3.053 4.498 ( 4.281 0.302 -0.213) 4.297 4.547 ( 1.093 0.410 -2.404) 2.673 4.615 ( 1.837 1.100 -0.057) 2.142 4.636 ( -0.467 -0.058 4.374) 4.399 4.673 ( -3.949 4.061 -1.221) 5.794 4.726 ( -2.395 1.048 1.292) 2.916 4.844 ( 1.882 -1.405 -1.256) 2.664 4.874 ( -0.840 0.504 -4.183) 4.296 5.139 ( 2.827 -3.050 2.644) 4.928 5.223 ( 1.877 2.813 0.850) 3.487 5.401 ( -2.256 9.949 -1.383) 10.295 5.478 ( 2.805 5.008 -0.762) 5.791 5.529 ( -1.037 15.711 0.099) 15.745 5.618 ( 3.165 6.278 2.605) 7.497 5.655 ( -0.376 9.925 -3.854) 10.654 5.696 ( 1.779 -1.464 0.156) 2.309 5.820 ( 4.695 -2.164 5.057) 7.232 5.910 ( 9.080 -0.622 -0.850) 9.141 6.108 ( 0.349 5.033 -1.753) 5.341 6.164 ( -0.430 2.341 -0.400) 2.413 6.244 ( -0.153 3.420 0.433) 3.451 6.368 ( 7.929 -3.365 1.811) 8.802 6.437 ( -4.370 4.153 -4.036) 7.255 6.451 ( 5.207 8.371 -2.023) 10.064 6.512 ( -1.187 0.396 -1.130) 1.686 6.604 ( -0.705 -2.126 1.704) 2.815 6.689 ( 0.134 1.924 7.638) 7.878 6.779 ( 5.732 2.702 0.929) 6.405 6.882 ( -0.070 -5.660 -1.700) 5.910 7.032 ( -4.137 -5.196 -3.399) 7.460 7.054 ( 1.688 -2.685 -3.477) 4.706 7.136 ( -1.263 5.325 0.037) 5.472 7.260 ( -0.164 -0.574 0.196) 0.629 7.337 ( 3.286 8.851 6.206) 11.298 7.443 ( 6.175 8.234 -2.021) 10.489 7.532 ( -1.199 4.605 -4.269) 6.393 7.630 ( 3.636 3.817 3.190) 6.162 7.688 ( 9.364 -0.604 0.146) 9.385 7.823 ( 1.312 -0.876 1.330) 2.063 7.860 ( 4.331 5.139 -0.796) 6.768 8.142 ( 3.879 7.694 -0.740) 8.648 8.238 ( 3.334 2.067 0.377) 3.941 8.351 ( -3.087 -14.427 -1.130) 14.797 8.360 ( -4.988 -13.033 0.957) 13.988 8.441 ( -3.673 -2.052 -0.843) 4.291 8.567 ( -1.481 -1.748 1.050) 2.520 8.769 ( 0.938 -5.260 -0.960) 5.429 8.909 ( -2.999 -6.372 -0.871) 7.096 8.942 ( 3.491 0.805 1.450) 3.865 9.024 ( 3.630 7.295 0.370) 8.157 9.053 ( -2.137 1.799 0.206) 2.801 9.106 ( 0.465 -1.039 0.029) 1.139 9.251 ( -3.690 -3.764 -0.638) 5.310 9.327 ( -5.778 -1.886 0.587) 6.106 9.521 ( -1.581 -3.197 -1.254) 3.780 9.637 ( -4.831 -9.724 1.177) 10.922 9.978 ( 1.612 -0.081 0.648) 1.739 10.046 ( 5.580 2.115 0.500) 5.988 10.083 ( 3.307 3.343 -1.618) 4.973 10.319 ( -4.013 0.364 -9.978) 10.761 10.396 ( 1.804 -4.014 12.307) 13.070 10.493 ( 0.629 0.013 0.327) 0.709 10.534 ( -4.005 -7.086 1.377) 8.255 10.571 ( -4.466 -4.374 -0.581) 6.278 10.663 ( -6.177 -3.804 -0.897) 7.310 10.741 ( -2.264 -7.851 -4.125) 9.153 10.788 ( -5.510 -8.397 2.147) 10.270 10.853 ( -2.196 -0.471 -6.742) 7.106 10.925 ( -0.643 -6.706 7.847) 10.342 11.055 ( -3.554 -5.394 -1.768) 6.697 11.355 ( -1.677 1.474 1.276) 2.572 11.423 ( -5.410 0.090 -1.332) 5.572 11.628 ( -6.676 -6.815 -0.131) 9.541 11.644 ( -6.911 -6.872 0.237) 9.749 11.935 ( 1.157 -3.453 1.815) 4.068 11.992 ( -4.254 -3.892 -1.805) 6.042 12.067 ( -1.034 -8.116 -0.977) 8.240 12.096 ( 0.901 -8.532 1.116) 8.651 12.846 ( 0.830 -0.520 0.000) 0.979 12.856 ( 0.702 -0.525 -0.000) 0.877 15.013 ( -3.032 5.521 0.113) 6.299 15.063 ( -3.834 4.128 -0.101) 5.635 15.796 ( -12.000 1.256 0.361) 12.071 15.879 ( -7.921 0.080 -0.501) 7.937 16.234 ( 14.831 -25.682 -0.905) 29.670 16.337 ( 10.380 -26.601 1.152) 28.577 17.261 ( 2.051 3.160 0.417) 3.790 17.309 ( 2.482 4.860 -0.305) 5.466 17.638 ( -6.829 -9.896 -0.290) 12.027 17.767 ( -4.522 -8.316 -0.003) 9.466 19.125 ( -5.980 -4.511 0.052) 7.490 19.167 ( -4.098 -10.225 0.138) 11.016 19.516 ( -10.177 20.100 -0.615) 22.538 19.697 ( 2.112 12.710 -1.191) 12.939 19.794 ( 0.125 -2.998 3.939) 4.952 19.844 ( 9.573 1.779 -0.466) 9.748 20.129 ( -1.059 3.119 -3.066) 4.499 20.349 ( -3.422 0.108 0.430) 3.450 20.799 ( -18.406 16.550 2.853) 24.917 20.870 ( -17.608 15.114 -1.865) 23.280 21.409 ( 19.099 -10.239 1.156) 21.701 21.498 ( 10.803 -10.150 -1.458) 14.895 22.478 ( 10.924 13.052 2.198) 17.162 22.818 ( -0.644 2.435 -9.051) 9.395 22.947 ( -0.240 -7.463 9.004) 11.697 23.129 ( -6.223 -13.530 -2.081) 15.037 23.848 ( -4.501 -2.152 0.463) 5.011 23.894 ( -6.589 -6.630 -0.422) 9.357 24.379 ( -1.256 -10.039 0.311) 10.122 24.410 ( -0.984 -11.256 -0.262) 11.302 ======================= Grid point 25 (13/28) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -9.555 16.550 -0.000) 19.110 1.994 ( -3.019 5.228 0.000) 6.037 2.287 ( 4.271 -7.397 0.000) 8.542 2.424 ( -1.255 2.174 0.000) 2.510 2.433 ( 1.764 -3.055 -0.000) 3.528 2.514 ( 0.797 -1.380 0.000) 1.594 2.901 ( -3.458 5.989 0.000) 6.916 3.132 ( -4.695 8.132 0.000) 9.390 3.133 ( 1.779 -3.082 -0.000) 3.558 3.155 ( -6.917 11.981 -0.000) 13.835 3.200 ( -3.278 5.677 -0.000) 6.556 3.353 ( -0.387 0.670 0.000) 0.774 3.354 ( 0.267 -0.462 -0.000) 0.534 3.517 ( 1.231 -2.131 0.000) 2.461 3.667 ( -3.990 6.911 -0.000) 7.981 3.782 ( -1.437 2.488 0.000) 2.873 3.854 ( -0.087 0.151 -0.000) 0.174 3.947 ( -1.821 3.154 -0.000) 3.642 3.986 ( -0.996 1.725 -0.000) 1.991 4.016 ( -1.009 1.748 0.000) 2.018 4.034 ( -0.219 0.380 0.000) 0.439 4.043 ( -0.037 0.065 0.000) 0.075 4.058 ( -1.128 1.953 0.000) 2.255 4.069 ( -0.741 1.283 -0.000) 1.481 4.090 ( -0.245 0.425 0.000) 0.490 4.096 ( -0.333 0.576 -0.000) 0.666 4.207 ( -1.567 2.713 0.000) 3.133 4.220 ( 0.417 -0.722 -0.000) 0.833 4.223 ( 1.112 -1.926 0.000) 2.224 4.292 ( -3.380 5.855 0.000) 6.761 4.321 ( -1.900 3.291 -0.000) 3.800 4.384 ( 0.149 -0.257 0.000) 0.297 4.388 ( -2.834 4.908 -0.000) 5.667 4.502 ( -0.458 0.793 -0.000) 0.916 4.544 ( 0.379 -0.657 -0.000) 0.758 4.584 ( 0.619 -1.072 0.000) 1.238 4.617 ( -2.202 3.814 0.000) 4.404 4.637 ( -0.006 0.010 -0.000) 0.012 4.662 ( 0.758 -1.313 -0.000) 1.516 4.719 ( -1.832 3.173 0.000) 3.664 4.808 ( -0.337 0.583 -0.000) 0.673 4.898 ( 1.180 -2.045 -0.000) 2.361 5.152 ( 2.537 -4.394 0.000) 5.073 5.283 ( -0.019 0.033 0.000) 0.038 5.402 ( -3.955 6.850 -0.000) 7.909 5.524 ( -3.853 6.674 -0.000) 7.706 5.624 ( -7.511 13.010 -0.000) 15.023 5.642 ( -1.820 3.153 0.000) 3.641 5.682 ( 2.803 -4.854 0.000) 5.605 5.713 ( -3.920 6.790 -0.000) 7.840 5.843 ( 3.093 -5.358 0.000) 6.186 5.982 ( 2.594 -4.493 -0.000) 5.189 6.142 ( -0.559 0.968 -0.000) 1.118 6.200 ( -2.444 4.234 0.000) 4.889 6.312 ( -2.727 4.723 -0.000) 5.454 6.386 ( -2.729 4.726 0.000) 5.457 6.420 ( -4.995 8.652 -0.000) 9.990 6.518 ( -2.490 4.314 -0.000) 4.981 6.540 ( 3.727 -6.455 -0.000) 7.453 6.708 ( -3.072 5.321 0.000) 6.145 6.727 ( 0.355 -0.616 0.000) 0.711 6.765 ( 5.539 -9.595 -0.000) 11.079 6.793 ( -1.074 1.860 0.000) 2.148 6.945 ( 2.695 -4.667 0.000) 5.389 7.069 ( -2.341 4.055 -0.000) 4.683 7.108 ( 5.849 -10.131 0.000) 11.698 7.319 ( -2.399 4.154 -0.000) 4.797 7.437 ( -2.565 4.442 0.000) 5.129 7.550 ( -4.431 7.674 0.000) 8.862 7.642 ( 3.150 -5.456 -0.000) 6.300 7.643 ( -3.767 6.525 0.000) 7.534 7.806 ( 6.771 -11.728 0.000) 13.543 7.819 ( -1.019 1.764 -0.000) 2.037 7.877 ( -1.091 1.889 -0.000) 2.181 8.133 ( 4.193 -7.263 0.000) 8.387 8.204 ( 5.680 -9.838 0.000) 11.360 8.316 ( -1.098 1.901 -0.000) 2.196 8.333 ( 0.314 -0.544 -0.000) 0.628 8.392 ( -1.148 1.989 -0.000) 2.296 8.536 ( 0.178 -0.309 0.000) 0.357 8.743 ( 4.891 -8.472 0.000) 9.782 8.784 ( 5.512 -9.548 0.000) 11.025 8.991 ( -0.445 0.770 0.000) 0.890 9.034 ( -2.399 4.156 -0.000) 4.799 9.102 ( -0.586 1.015 -0.000) 1.172 9.153 ( 0.213 -0.368 0.000) 0.425 9.193 ( -1.101 1.907 0.000) 2.202 9.219 ( -1.583 2.742 0.000) 3.167 9.468 ( 2.325 -4.027 -0.000) 4.650 9.544 ( 3.172 -5.494 0.000) 6.344 9.952 ( 1.914 -3.314 -0.000) 3.827 10.129 ( -1.917 3.321 -0.000) 3.835 10.263 ( 1.427 -2.472 -0.000) 2.854 10.312 ( -1.161 2.010 0.000) 2.321 10.327 ( 1.265 -2.191 -0.000) 2.529 10.454 ( 2.083 -3.609 0.000) 4.167 10.463 ( 1.016 -1.760 -0.000) 2.032 10.511 ( 0.138 -0.238 0.000) 0.275 10.552 ( -0.245 0.424 0.000) 0.490 10.662 ( 1.092 -1.892 -0.000) 2.185 10.686 ( 1.856 -3.215 -0.000) 3.713 10.813 ( 3.469 -6.009 0.000) 6.939 10.964 ( -1.621 2.807 0.000) 3.242 11.002 ( 0.061 -0.106 -0.000) 0.123 11.365 ( -3.005 5.206 0.000) 6.011 11.369 ( -2.310 4.001 -0.000) 4.620 11.501 ( 0.620 -1.074 0.000) 1.240 11.531 ( 0.336 -0.583 0.000) 0.673 11.920 ( 2.018 -3.495 -0.000) 4.036 11.966 ( 3.353 -5.807 -0.000) 6.706 11.983 ( 2.699 -4.676 0.000) 5.399 12.061 ( 4.103 -7.106 0.000) 8.205 12.850 ( 0.812 -1.406 0.000) 1.624 12.858 ( 0.772 -1.338 0.000) 1.544 15.016 ( -5.955 10.314 -0.000) 11.910 15.054 ( -5.370 9.300 -0.000) 10.739 15.694 ( -0.904 1.565 -0.000) 1.807 15.811 ( -0.321 0.556 -0.000) 0.643 16.229 ( 15.899 -27.538 0.000) 31.799 16.292 ( 16.242 -28.132 0.000) 32.484 17.315 ( -1.117 1.935 -0.000) 2.235 17.373 ( -2.112 3.659 -0.000) 4.225 17.499 ( 2.010 -3.481 0.000) 4.020 17.659 ( 2.870 -4.971 0.000) 5.740 19.053 ( -1.126 1.951 -0.000) 2.252 19.059 ( 4.981 -8.628 0.000) 9.963 19.516 ( -12.390 21.461 0.000) 24.781 19.736 ( 1.970 -3.412 -0.000) 3.940 19.838 ( -8.162 14.138 0.000) 16.325 20.010 ( 0.612 -1.060 -0.000) 1.224 20.089 ( -2.398 4.154 0.000) 4.797 20.295 ( -0.177 0.306 -0.000) 0.353 20.719 ( -12.604 21.831 0.000) 25.208 20.786 ( -11.312 19.594 0.000) 22.625 21.525 ( 6.695 -11.597 0.000) 13.391 21.583 ( 6.108 -10.579 -0.000) 12.216 22.646 ( -0.524 0.908 0.000) 1.049 22.856 ( 5.964 -10.330 -0.000) 11.928 22.869 ( -1.718 2.975 0.000) 3.436 22.999 ( 4.250 -7.361 -0.000) 8.500 23.798 ( -2.569 4.450 0.000) 5.139 23.806 ( -1.882 3.259 0.000) 3.763 24.307 ( 5.953 -10.311 -0.000) 11.906 24.333 ( 6.542 -11.332 -0.000) 13.085 ======================= Grid point 35 (14/28) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 3.940 6.825 0.000) 7.881 2.036 ( 2.864 4.961 0.000) 5.729 2.109 ( 0.523 0.905 0.000) 1.045 2.394 ( -1.870 -3.240 0.000) 3.741 2.466 ( 0.773 1.339 0.000) 1.546 2.484 ( 0.273 0.474 0.000) 0.547 2.961 ( 3.238 5.608 0.000) 6.475 3.079 ( -0.644 -1.115 0.000) 1.287 3.206 ( 6.203 10.744 0.000) 12.406 3.281 ( 1.539 2.666 0.000) 3.079 3.306 ( 0.341 0.591 0.000) 0.683 3.355 ( -0.340 -0.589 0.000) 0.680 3.423 ( -3.315 -5.742 0.000) 6.630 3.425 ( -0.335 -0.581 0.000) 0.671 3.757 ( 2.503 4.335 0.000) 5.006 3.790 ( 1.491 2.583 0.000) 2.983 3.881 ( 0.724 1.254 0.000) 1.448 3.968 ( 1.894 3.281 0.000) 3.788 3.997 ( 0.376 0.650 0.000) 0.751 4.018 ( 1.011 1.751 0.000) 2.022 4.047 ( 0.118 0.204 0.000) 0.236 4.054 ( 1.552 2.689 0.000) 3.104 4.061 ( 0.308 0.533 0.000) 0.616 4.087 ( -0.088 -0.152 0.000) 0.175 4.089 ( -0.173 -0.299 0.000) 0.345 4.128 ( 1.215 2.104 0.000) 2.430 4.183 ( 1.690 2.927 0.000) 3.380 4.208 ( -0.516 -0.893 0.000) 1.032 4.247 ( 1.040 1.802 0.000) 2.080 4.342 ( 4.556 7.891 0.000) 9.111 4.367 ( 1.562 2.706 0.000) 3.125 4.431 ( 2.332 4.040 0.000) 4.664 4.451 ( -1.326 -2.297 0.000) 2.653 4.515 ( 1.356 2.349 0.000) 2.712 4.546 ( 1.728 2.993 0.000) 3.456 4.552 ( 0.056 0.097 0.000) 0.112 4.583 ( -0.700 -1.213 0.000) 1.400 4.651 ( 0.734 1.271 0.000) 1.468 4.690 ( -0.864 -1.497 0.000) 1.728 4.795 ( -0.118 -0.204 0.000) 0.236 4.823 ( 0.615 1.064 0.000) 1.229 4.888 ( 0.439 0.760 0.000) 0.878 5.000 ( -4.386 -7.597 0.000) 8.772 5.251 ( -0.133 -0.230 0.000) 0.266 5.498 ( 0.875 1.515 0.000) 1.749 5.568 ( -0.290 -0.502 0.000) 0.580 5.653 ( 1.781 3.085 0.000) 3.563 5.718 ( 2.517 4.359 0.000) 5.033 5.757 ( 2.325 4.027 0.000) 4.650 5.780 ( -1.505 -2.607 0.000) 3.011 5.838 ( 2.536 4.392 0.000) 5.072 5.888 ( 0.298 0.516 0.000) 0.596 6.224 ( 2.527 4.378 0.000) 5.055 6.291 ( 4.854 8.407 0.000) 9.707 6.315 ( 2.074 3.591 0.000) 4.147 6.367 ( 1.586 2.748 0.000) 3.173 6.470 ( -3.345 -5.794 0.000) 6.690 6.546 ( -2.089 -3.617 0.000) 4.177 6.594 ( -1.956 -3.388 0.000) 3.912 6.625 ( 7.286 12.620 0.000) 14.573 6.683 ( 3.113 5.392 0.000) 6.227 6.818 ( 3.806 6.592 0.000) 7.612 6.840 ( -4.319 -7.480 0.000) 8.638 6.919 ( 1.630 2.824 0.000) 3.261 6.953 ( -5.091 -8.819 0.000) 10.183 7.137 ( -4.078 -7.063 0.000) 8.156 7.353 ( 5.304 9.186 0.000) 10.607 7.447 ( -0.101 -0.175 0.000) 0.202 7.544 ( 1.973 3.418 0.000) 3.947 7.611 ( -0.144 -0.249 0.000) 0.288 7.716 ( 4.750 8.227 0.000) 9.499 7.742 ( 4.246 7.355 0.000) 8.493 7.804 ( -0.349 -0.605 0.000) 0.699 7.952 ( 0.355 0.614 0.000) 0.709 8.017 ( -8.564 -14.834 0.000) 17.128 8.050 ( -7.900 -13.683 0.000) 15.799 8.342 ( 5.693 9.861 0.000) 11.386 8.372 ( 5.550 9.614 0.000) 11.101 8.424 ( 0.063 0.109 0.000) 0.126 8.542 ( -0.559 -0.968 0.000) 1.117 8.612 ( -5.267 -9.123 0.000) 10.534 8.661 ( -6.559 -11.361 0.000) 13.118 9.012 ( -2.735 -4.737 0.000) 5.470 9.071 ( 3.600 6.236 0.000) 7.200 9.086 ( 0.821 1.423 0.000) 1.643 9.172 ( -1.780 -3.084 0.000) 3.561 9.192 ( 3.540 6.132 0.000) 7.080 9.288 ( -1.533 -2.654 0.000) 3.065 9.420 ( -2.726 -4.722 0.000) 5.452 9.473 ( -2.716 -4.704 0.000) 5.432 9.921 ( -0.929 -1.609 0.000) 1.858 10.185 ( 3.797 6.577 0.000) 7.595 10.210 ( 3.949 6.839 0.000) 7.897 10.315 ( 0.385 0.667 0.000) 0.770 10.338 ( -4.831 -8.368 0.000) 9.662 10.372 ( 0.203 0.352 0.000) 0.407 10.454 ( -3.821 -6.618 0.000) 7.642 10.522 ( 1.093 1.893 0.000) 2.186 10.611 ( -1.637 -2.836 0.000) 3.275 10.614 ( -1.049 -1.818 0.000) 2.099 10.632 ( -3.189 -5.523 0.000) 6.378 10.739 ( -3.454 -5.983 0.000) 6.908 10.991 ( 2.654 4.596 0.000) 5.308 11.014 ( 0.160 0.277 0.000) 0.320 11.407 ( 1.910 3.307 0.000) 3.819 11.439 ( 1.127 1.951 0.000) 2.253 11.505 ( -2.894 -5.013 0.000) 5.788 11.531 ( -2.533 -4.387 0.000) 5.066 11.876 ( -0.853 -1.477 0.000) 1.706 11.898 ( -2.403 -4.163 0.000) 4.807 11.945 ( -2.456 -4.253 0.000) 4.911 11.952 ( -1.903 -3.295 0.000) 3.805 12.833 ( -0.274 -0.475 0.000) 0.548 12.842 ( -0.294 -0.510 0.000) 0.589 15.168 ( 3.968 6.873 0.000) 7.936 15.189 ( 3.849 6.667 0.000) 7.699 15.796 ( -2.255 -3.905 0.000) 4.510 15.816 ( -5.775 -10.002 0.000) 11.549 15.863 ( -1.603 -2.776 0.000) 3.205 15.914 ( -6.576 -11.391 0.000) 13.153 17.337 ( 2.352 4.074 0.000) 4.705 17.424 ( 3.446 5.968 0.000) 6.891 17.464 ( -3.777 -6.541 0.000) 7.553 17.597 ( -4.300 -7.448 0.000) 8.600 18.965 ( -2.961 -5.128 0.000) 5.922 19.053 ( -1.904 -3.298 0.000) 3.808 19.695 ( -1.147 -1.987 0.000) 2.294 19.760 ( 0.623 1.078 0.000) 1.245 19.962 ( 6.993 12.113 0.000) 13.987 20.023 ( 7.106 12.308 0.000) 14.212 20.147 ( -1.443 -2.499 0.000) 2.885 20.279 ( -3.810 -6.599 0.000) 7.619 21.073 ( 4.823 8.353 0.000) 9.646 21.151 ( 4.002 6.931 0.000) 8.003 21.282 ( -0.632 -1.095 0.000) 1.265 21.355 ( -1.494 -2.588 0.000) 2.988 22.651 ( 2.221 3.846 0.000) 4.441 22.724 ( -3.745 -6.487 0.000) 7.491 22.898 ( -0.092 -0.159 0.000) 0.184 22.909 ( -3.843 -6.657 0.000) 7.686 23.892 ( 3.309 5.731 0.000) 6.617 23.897 ( 3.597 6.230 0.000) 7.194 24.153 ( -6.264 -10.850 0.000) 12.529 24.165 ( -6.527 -11.306 0.000) 13.055 ======================= Grid point 109 (15/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 0.000 -30.729) 30.729 0.710 ( -0.000 0.000 -30.729) 30.729 0.710 ( 0.000 0.000 30.729) 30.729 0.710 ( 0.000 0.000 30.729) 30.729 1.175 ( 0.000 0.000 -50.451) 50.451 1.175 ( 0.000 -0.000 50.451) 50.451 1.635 ( 0.000 -0.000 -5.418) 5.418 1.635 ( 0.000 0.000 -5.418) 5.418 1.635 ( 0.000 0.000 5.418) 5.418 1.635 ( -0.000 0.000 5.418) 5.418 2.127 ( 0.000 -0.000 -17.488) 17.488 2.127 ( -0.000 0.000 -17.488) 17.488 2.127 ( 0.000 -0.000 17.488) 17.488 2.127 ( 0.000 0.000 17.488) 17.488 2.864 ( 0.000 0.000 -8.927) 8.927 2.864 ( 0.000 -0.000 8.927) 8.927 3.111 ( 0.000 0.000 -15.314) 15.314 3.111 ( 0.000 0.000 -15.314) 15.314 3.111 ( 0.000 0.000 15.314) 15.314 3.111 ( 0.000 0.000 15.314) 15.314 3.213 ( 0.000 0.000 -1.461) 1.461 3.213 ( 0.000 -0.000 1.461) 1.461 3.567 ( 0.000 -0.000 -4.784) 4.784 3.567 ( 0.000 0.000 4.784) 4.784 3.716 ( 0.000 -0.000 -0.367) 0.367 3.716 ( 0.000 0.000 0.367) 0.367 3.768 ( 0.000 0.000 -12.941) 12.941 3.768 ( -0.000 0.000 -12.941) 12.941 3.768 ( 0.000 0.000 12.941) 12.941 3.768 ( 0.000 0.000 12.941) 12.941 4.103 ( -0.000 0.000 -5.508) 5.508 4.103 ( 0.000 -0.000 -5.508) 5.508 4.103 ( 0.000 0.000 5.508) 5.508 4.103 ( 0.000 0.000 5.508) 5.508 4.118 ( 0.000 0.000 -24.194) 24.194 4.118 ( 0.000 -0.000 24.194) 24.194 4.545 ( -0.000 -0.000 -9.894) 9.894 4.545 ( 0.000 0.000 -9.894) 9.894 4.545 ( 0.000 0.000 9.894) 9.894 4.545 ( 0.000 0.000 9.894) 9.894 4.833 ( 0.000 -0.000 -3.075) 3.075 4.833 ( -0.000 0.000 -3.075) 3.075 4.833 ( 0.000 0.000 3.075) 3.075 4.833 ( 0.000 0.000 3.075) 3.075 5.263 ( 0.000 0.000 -14.292) 14.292 5.263 ( 0.000 -0.000 14.292) 14.292 5.282 ( 0.000 -0.000 -3.708) 3.708 5.282 ( 0.000 0.000 -3.708) 3.708 5.282 ( -0.000 -0.000 3.708) 3.708 5.282 ( 0.000 0.000 3.708) 3.708 5.550 ( 0.000 0.000 -5.073) 5.073 5.550 ( 0.000 0.000 -5.073) 5.073 5.550 ( 0.000 0.000 5.073) 5.073 5.550 ( 0.000 0.000 5.073) 5.073 6.225 ( 0.000 0.000 -2.273) 2.273 6.225 ( 0.000 -0.000 2.273) 2.273 6.508 ( 0.000 -0.000 -4.357) 4.357 6.508 ( 0.000 0.000 4.357) 4.357 6.599 ( 0.000 -0.000 -1.910) 1.910 6.599 ( 0.000 0.000 -1.910) 1.910 6.599 ( 0.000 -0.000 1.910) 1.910 6.599 ( -0.000 0.000 1.910) 1.910 6.859 ( -0.000 -0.000 -6.155) 6.155 6.859 ( 0.000 0.000 -6.155) 6.155 6.859 ( 0.000 -0.000 6.155) 6.155 6.859 ( 0.000 0.000 6.155) 6.155 7.177 ( 0.000 0.000 -8.024) 8.024 7.177 ( 0.000 -0.000 8.024) 8.024 7.340 ( 0.000 0.000 -6.362) 6.362 7.340 ( 0.000 0.000 -6.362) 6.362 7.340 ( 0.000 -0.000 6.362) 6.362 7.340 ( 0.000 0.000 6.362) 6.362 7.582 ( 0.000 -0.000 -5.258) 5.258 7.582 ( 0.000 0.000 5.258) 5.258 7.887 ( -0.000 -0.000 -4.580) 4.580 7.887 ( 0.000 0.000 -4.580) 4.580 7.887 ( 0.000 -0.000 4.580) 4.580 7.887 ( 0.000 0.000 4.580) 4.580 8.124 ( 0.000 -0.000 -8.179) 8.179 8.124 ( 0.000 0.000 8.179) 8.179 8.470 ( 0.000 0.000 -1.696) 1.696 8.470 ( 0.000 -0.000 1.696) 1.696 9.098 ( 0.000 0.000 -0.223) 0.223 9.098 ( 0.000 -0.000 0.223) 0.223 9.270 ( -0.000 0.000 -2.646) 2.646 9.270 ( 0.000 0.000 -2.646) 2.646 9.270 ( 0.000 -0.000 2.646) 2.646 9.270 ( 0.000 0.000 2.646) 2.646 9.851 ( 0.000 0.000 -8.447) 8.447 9.851 ( -0.000 0.000 -8.447) 8.447 9.851 ( -0.000 -0.000 8.447) 8.447 9.851 ( 0.000 -0.000 8.447) 8.447 10.692 ( 0.000 -0.000 -9.870) 9.870 10.692 ( 0.000 0.000 -9.870) 9.870 10.692 ( 0.000 -0.000 9.870) 9.870 10.692 ( 0.000 0.000 9.870) 9.870 10.983 ( 0.000 0.000 -0.805) 0.805 10.983 ( 0.000 -0.000 0.805) 0.805 11.635 ( 0.000 -0.000 -4.485) 4.485 11.635 ( 0.000 0.000 -4.485) 4.485 11.635 ( 0.000 -0.000 4.485) 4.485 11.635 ( -0.000 0.000 4.485) 4.485 11.679 ( 0.000 -0.000 -0.628) 0.628 11.679 ( 0.000 0.000 0.628) 0.628 11.999 ( 0.000 0.000 -0.246) 0.246 11.999 ( 0.000 -0.000 0.246) 0.246 12.120 ( 0.000 0.000 -2.355) 2.355 12.120 ( 0.000 -0.000 2.355) 2.355 12.282 ( 0.000 0.000 -2.712) 2.712 12.282 ( 0.000 -0.000 2.712) 2.712 12.447 ( 0.000 -0.000 -0.723) 0.723 12.447 ( 0.000 0.000 -0.723) 0.723 12.447 ( 0.000 -0.000 0.723) 0.723 12.447 ( -0.000 0.000 0.723) 0.723 16.069 ( 0.000 0.000 -0.237) 0.237 16.069 ( -0.000 0.000 -0.237) 0.237 16.069 ( 0.000 -0.000 0.237) 0.237 16.069 ( 0.000 0.000 0.237) 0.237 17.024 ( 0.000 -0.000 -0.735) 0.735 17.024 ( 0.000 -0.000 0.735) 0.735 17.024 ( -0.000 0.000 -0.735) 0.735 17.024 ( 0.000 0.000 0.735) 0.735 17.087 ( 0.000 -0.000 -0.702) 0.702 17.087 ( 0.000 -0.000 0.702) 0.702 17.087 ( 0.000 0.000 -0.702) 0.702 17.087 ( 0.000 0.000 0.702) 0.702 19.957 ( 0.000 -0.000 -0.310) 0.310 19.957 ( 0.000 0.000 -0.310) 0.310 19.957 ( 0.000 -0.000 0.310) 0.310 19.957 ( 0.000 0.000 0.310) 0.310 20.178 ( 0.000 0.000 -0.241) 0.241 20.178 ( 0.000 0.000 -0.241) 0.241 20.178 ( -0.000 -0.000 0.241) 0.241 20.178 ( 0.000 0.000 0.241) 0.241 22.200 ( 0.000 0.000 -1.093) 1.093 22.200 ( 0.000 -0.000 1.093) 1.093 23.114 ( 0.000 -0.000 -3.134) 3.134 23.114 ( 0.000 0.000 3.134) 3.134 24.093 ( 0.000 -0.000 -3.604) 3.604 24.093 ( 0.000 0.000 3.604) 3.604 24.674 ( 0.000 -0.000 -1.774) 1.774 24.674 ( 0.000 0.000 1.774) 1.774 24.947 ( 0.000 -0.000 -0.126) 0.126 24.947 ( 0.000 0.000 0.126) 0.126 ======================= Grid point 111 (16/28) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 30.084 17.369 14.157) 37.512 1.213 ( 25.208 14.554 -11.187) 31.183 1.257 ( 12.869 7.430 36.555) 39.460 1.294 ( 13.557 7.827 -37.076) 40.245 1.361 ( 29.996 17.318 -11.047) 36.356 1.365 ( 31.679 18.290 5.463) 36.985 1.652 ( 14.872 8.586 1.426) 17.232 1.805 ( 12.564 7.254 8.271) 16.700 1.905 ( 11.698 6.754 -7.085) 15.254 2.241 ( 16.498 9.525 14.732) 24.082 2.266 ( 19.418 11.211 -5.518) 23.091 2.359 ( 21.919 12.655 -23.190) 34.327 2.436 ( 15.963 9.216 9.508) 20.740 2.587 ( 18.982 10.959 4.145) 22.307 2.824 ( -0.952 -0.550 -13.291) 13.336 2.873 ( 7.808 4.508 11.590) 14.683 3.081 ( 0.056 0.033 9.221) 9.221 3.128 ( 0.771 0.445 -5.002) 5.081 3.135 ( 0.515 0.297 2.823) 2.885 3.238 ( 8.678 5.011 -2.812) 10.408 3.330 ( 8.502 4.909 -0.271) 9.821 3.348 ( 11.010 6.357 -5.749) 13.953 3.469 ( 0.029 0.017 5.275) 5.275 3.523 ( 2.380 1.374 -5.339) 6.005 3.642 ( -3.032 -1.751 1.076) 3.663 3.649 ( -2.326 -1.343 0.579) 2.748 3.721 ( -0.344 -0.199 5.203) 5.218 3.745 ( 0.074 0.043 -0.286) 0.298 3.755 ( -0.639 -0.369 5.394) 5.445 3.881 ( 5.208 3.007 -3.003) 6.722 4.057 ( -0.927 -0.535 -3.571) 3.728 4.125 ( 1.863 1.075 -5.213) 5.640 4.180 ( 6.815 3.934 -1.330) 7.980 4.191 ( 7.304 4.217 7.823) 11.503 4.495 ( 2.431 1.403 12.204) 12.523 4.497 ( 4.595 2.653 -12.155) 13.263 4.554 ( 1.256 0.725 -7.705) 7.841 4.574 ( 2.798 1.616 -6.774) 7.505 4.637 ( 3.940 2.275 -4.509) 6.406 4.664 ( 10.362 5.983 17.704) 21.368 4.804 ( -1.949 -1.125 2.401) 3.291 4.817 ( 0.828 0.478 1.671) 1.925 4.831 ( 5.384 3.109 -3.196) 6.991 4.833 ( -0.620 -0.358 -1.812) 1.948 5.097 ( -3.533 -2.040 -6.330) 7.531 5.138 ( -2.111 -1.219 8.559) 8.899 5.266 ( -1.357 -0.784 -3.709) 4.027 5.299 ( 1.168 0.674 0.241) 1.370 5.408 ( 6.234 3.599 5.381) 8.987 5.458 ( 7.519 4.341 -3.274) 9.279 5.525 ( -0.354 -0.204 3.474) 3.498 5.540 ( -1.188 -0.686 -3.377) 3.645 5.673 ( 7.637 4.409 -7.440) 11.538 5.692 ( 8.866 5.119 7.306) 12.577 6.180 ( -4.077 -2.354 1.840) 5.055 6.190 ( -3.640 -2.102 -0.207) 4.209 6.450 ( -0.878 -0.507 -5.885) 5.972 6.451 ( -0.383 -0.221 4.937) 4.957 6.587 ( -0.809 -0.467 -2.764) 2.917 6.589 ( -0.485 -0.280 4.322) 4.358 6.804 ( -1.456 -0.840 -2.720) 3.197 6.814 ( 3.901 2.252 -7.093) 8.402 6.868 ( 4.739 2.736 8.401) 10.026 6.927 ( 2.333 1.347 -0.335) 2.715 7.116 ( -3.245 -1.874 -4.647) 5.970 7.154 ( 10.430 6.022 -2.917) 12.392 7.170 ( -0.219 -0.126 10.710) 10.713 7.176 ( 2.023 1.168 -1.112) 2.587 7.304 ( 2.341 1.352 -6.877) 7.389 7.366 ( -3.371 -1.946 4.916) 6.271 7.456 ( 4.571 2.639 -10.667) 11.901 7.505 ( 2.863 1.653 13.814) 14.204 7.570 ( -1.482 -0.855 7.877) 8.061 7.610 ( 4.040 2.333 -3.856) 6.053 7.832 ( 4.779 2.759 -4.753) 7.283 7.880 ( 7.065 4.079 -0.847) 8.202 8.126 ( 14.860 8.579 5.467) 18.009 8.158 ( 20.067 11.585 -5.681) 23.857 8.333 ( 10.930 6.311 10.648) 16.513 8.347 ( 12.377 7.146 -11.369) 18.262 8.449 ( -1.273 -0.735 -0.285) 1.497 8.458 ( 0.254 0.146 0.111) 0.313 8.970 ( -6.793 -3.922 1.027) 7.911 8.987 ( -6.371 -3.678 -0.864) 7.407 9.229 ( -2.064 -1.192 -1.958) 3.084 9.258 ( -2.758 -1.592 3.155) 4.483 9.306 ( 1.932 1.116 -3.948) 4.535 9.316 ( 1.101 0.635 3.203) 3.446 9.748 ( -5.311 -3.066 -4.820) 7.800 9.842 ( 1.782 1.029 6.022) 6.364 9.895 ( 1.764 1.019 6.358) 6.676 9.967 ( 7.067 4.080 -8.871) 12.054 10.552 ( -7.917 -4.571 -6.424) 11.173 10.568 ( -6.651 -3.840 7.159) 10.499 10.690 ( -4.165 -2.405 8.159) 9.471 10.731 ( -0.391 -0.226 -7.496) 7.510 11.067 ( -0.138 -0.080 9.841) 9.842 11.079 ( 0.891 0.514 -14.214) 14.251 11.499 ( -7.982 -4.609 -0.993) 9.271 11.509 ( -10.445 -6.030 2.840) 12.390 11.551 ( -5.463 -3.154 4.011) 7.476 11.615 ( -3.141 -1.813 -2.326) 4.308 11.684 ( -2.239 -1.293 0.128) 2.589 11.685 ( -1.491 -0.861 1.409) 2.225 11.879 ( -8.767 -5.062 -0.436) 10.133 11.881 ( -8.423 -4.863 -0.263) 9.730 12.182 ( -5.441 -3.141 -6.936) 9.358 12.214 ( -3.063 -1.769 6.893) 7.748 12.273 ( 4.681 2.703 -2.768) 6.073 12.292 ( 6.166 3.560 2.014) 7.399 12.387 ( -4.427 -2.556 0.575) 5.144 12.398 ( -4.084 -2.358 -0.513) 4.743 12.503 ( 5.608 3.238 -0.822) 6.527 12.513 ( 5.668 3.272 0.791) 6.592 15.893 ( -13.276 -7.665 -0.709) 15.347 15.902 ( -12.010 -6.934 0.312) 13.871 16.176 ( -8.778 -5.068 -0.423) 10.145 16.328 ( -3.650 -2.107 -5.099) 6.615 16.957 ( 0.617 0.356 8.856) 8.885 17.001 ( 2.338 1.350 -2.048) 3.388 17.032 ( -0.417 -0.240 2.279) 2.329 17.126 ( 2.795 1.614 -4.011) 5.149 17.245 ( 9.400 5.427 0.825) 10.886 17.251 ( 10.293 5.943 -0.881) 11.918 17.811 ( 51.700 29.849 -11.932) 60.879 17.972 ( 66.420 38.348 18.305) 78.849 19.532 ( -22.849 -13.192 -21.152) 33.816 19.565 ( -18.555 -10.713 17.871) 27.900 19.944 ( -2.167 -1.251 0.738) 2.609 19.958 ( 0.274 0.158 -0.124) 0.340 20.025 ( 6.146 3.549 -1.517) 7.258 20.054 ( 6.759 3.903 1.509) 7.949 20.193 ( 0.692 0.399 0.729) 1.081 20.216 ( 4.245 2.451 -0.971) 4.997 22.500 ( -16.882 -9.747 11.853) 22.815 22.647 ( -10.135 -5.852 -6.374) 13.326 22.851 ( -2.552 -1.473 -23.808) 23.989 22.888 ( -2.496 -1.441 16.987) 17.230 23.967 ( -9.618 -5.553 -0.084) 11.106 23.988 ( -6.576 -3.797 -0.952) 7.653 24.586 ( -6.127 -3.538 0.186) 7.077 24.592 ( -5.228 -3.018 -0.013) 6.036 24.876 ( -5.742 -3.315 -0.688) 6.666 24.880 ( -5.168 -2.984 0.540) 5.992 ======================= Grid point 113 (17/28) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 1.489 0.859 7.917) 8.101 1.533 ( 3.574 2.063 -7.454) 8.520 1.619 ( 14.446 8.340 -11.495) 20.257 1.691 ( 16.609 9.589 13.356) 23.370 1.957 ( 21.711 12.535 -2.127) 25.160 2.067 ( 23.314 13.460 -0.839) 26.933 2.194 ( 18.877 10.899 -0.898) 21.816 2.277 ( 21.603 12.473 5.787) 25.608 2.492 ( 36.288 20.951 -4.723) 42.167 2.556 ( 12.374 7.144 -7.458) 16.118 2.710 ( 4.253 2.455 -8.736) 10.021 2.750 ( 11.936 6.891 9.582) 16.786 2.868 ( 28.202 16.282 10.759) 34.296 2.925 ( 10.565 6.100 8.693) 14.980 3.016 ( 19.179 11.073 -13.629) 26.004 3.120 ( 2.542 1.468 0.644) 3.005 3.154 ( 9.575 5.528 0.314) 11.061 3.245 ( 9.507 5.489 -6.498) 12.756 3.339 ( 21.861 12.621 5.310) 25.795 3.469 ( 3.214 1.856 3.114) 4.845 3.510 ( 10.204 5.891 4.319) 12.550 3.523 ( 0.255 0.147 1.285) 1.318 3.576 ( 8.037 4.640 -3.426) 9.893 3.660 ( 7.193 4.153 6.153) 10.337 3.668 ( 12.573 7.259 -6.451) 15.887 3.727 ( 7.550 4.359 -4.943) 10.022 3.776 ( 3.933 2.271 1.725) 4.858 3.789 ( 3.897 2.250 -0.922) 4.593 3.836 ( 9.180 5.300 2.957) 11.005 3.991 ( 2.261 1.305 3.762) 4.579 4.051 ( 2.405 1.388 -5.914) 6.533 4.151 ( 0.384 0.222 1.010) 1.104 4.332 ( 4.896 2.827 -3.336) 6.564 4.357 ( 5.072 2.928 5.249) 7.865 4.503 ( -0.352 -0.203 7.199) 7.210 4.525 ( 0.084 0.048 -9.471) 9.471 4.587 ( -1.005 -0.580 -9.422) 9.493 4.644 ( 3.347 1.933 4.278) 5.766 4.652 ( 3.723 2.150 -7.759) 8.870 4.710 ( -0.128 -0.074 10.145) 10.146 4.744 ( -2.904 -1.676 2.339) 4.088 4.796 ( -2.161 -1.248 -1.577) 2.952 4.972 ( 6.558 3.786 5.676) 9.464 5.036 ( 6.418 3.705 -4.209) 8.522 5.104 ( 4.457 2.573 -1.232) 5.292 5.134 ( 3.386 1.955 3.485) 5.237 5.220 ( -2.049 -1.183 -4.000) 4.647 5.323 ( -0.179 -0.103 1.451) 1.466 5.461 ( -0.920 -0.531 -4.307) 4.436 5.501 ( 0.678 0.392 3.866) 3.945 5.649 ( 10.630 6.137 4.509) 13.077 5.694 ( 11.046 6.377 -1.713) 12.869 5.836 ( 4.746 2.740 -4.423) 7.043 5.936 ( 7.699 4.445 1.928) 9.097 6.044 ( -2.607 -1.505 13.422) 13.756 6.057 ( -4.700 -2.714 -10.706) 12.003 6.470 ( 0.777 0.449 0.565) 1.060 6.495 ( 2.364 1.365 0.296) 2.746 6.576 ( -0.087 -0.050 -2.643) 2.645 6.617 ( 2.248 1.298 -0.606) 2.665 6.779 ( 0.503 0.290 0.342) 0.674 6.873 ( -2.035 -1.175 -7.470) 7.830 6.935 ( -1.655 -0.955 5.775) 6.083 6.982 ( -0.806 -0.466 3.749) 3.863 7.006 ( 3.664 2.115 -2.686) 5.011 7.079 ( -6.937 -4.005 6.576) 10.363 7.159 ( 2.633 1.520 -3.315) 4.498 7.204 ( -6.111 -3.528 -2.658) 7.540 7.308 ( -1.791 -1.034 -9.436) 9.660 7.359 ( 3.772 2.178 -0.685) 4.410 7.489 ( -2.109 -1.218 4.878) 5.453 7.518 ( 1.586 0.916 2.537) 3.129 7.608 ( 7.107 4.103 3.347) 8.863 7.708 ( 4.349 2.511 3.595) 6.176 8.021 ( 9.074 5.239 -2.276) 10.722 8.092 ( 4.184 2.415 -4.258) 6.440 8.338 ( -2.066 -1.193 0.080) 2.387 8.412 ( 10.272 5.930 1.940) 12.018 8.444 ( 5.097 2.943 0.254) 5.891 8.588 ( 9.364 5.407 -0.794) 10.842 8.595 ( 10.131 5.849 12.366) 17.023 8.679 ( 12.356 7.134 -11.892) 18.574 8.845 ( -4.115 -2.376 0.198) 4.756 8.850 ( -4.125 -2.381 -0.508) 4.790 9.160 ( -4.501 -2.599 4.233) 6.703 9.178 ( -1.724 -0.995 0.662) 2.097 9.340 ( 0.694 0.401 -8.521) 8.559 9.344 ( 1.733 1.001 3.191) 3.767 9.612 ( -6.311 -3.643 2.223) 7.619 9.909 ( -1.172 -0.676 -0.748) 1.546 9.931 ( 5.676 3.277 1.163) 6.657 10.147 ( 6.938 4.005 -4.610) 9.243 10.346 ( -8.586 -4.957 -0.793) 9.946 10.392 ( -7.776 -4.489 4.133) 9.884 10.515 ( -9.683 -5.590 6.312) 12.839 10.674 ( -4.389 -2.534 -2.090) 5.482 10.962 ( -7.941 -4.585 -1.956) 9.376 10.987 ( -7.976 -4.605 -15.113) 17.698 11.197 ( -13.954 -8.057 5.210) 16.935 11.282 ( -10.325 -5.961 8.917) 14.888 11.390 ( -7.581 -4.377 0.188) 8.755 11.481 ( -8.549 -4.936 0.199) 9.873 11.559 ( -9.412 -5.434 1.939) 11.039 11.566 ( -7.331 -4.233 0.195) 8.468 11.649 ( -10.727 -6.194 -1.950) 12.540 11.650 ( -9.868 -5.697 0.053) 11.394 12.060 ( -3.934 -2.272 -8.222) 9.394 12.157 ( -1.702 -0.983 6.766) 7.045 12.193 ( -9.032 -5.215 -0.040) 10.429 12.218 ( -9.213 -5.319 -0.294) 10.643 12.325 ( -1.777 -1.026 -0.220) 2.063 12.379 ( 0.171 0.099 -0.011) 0.197 12.668 ( 6.872 3.967 -0.483) 7.949 12.678 ( 6.942 4.008 0.540) 8.034 15.521 ( -17.147 -9.900 -2.276) 19.930 15.561 ( -16.402 -9.470 1.328) 18.986 15.905 ( -10.272 -5.931 -4.099) 12.549 16.021 ( -13.967 -8.064 4.388) 16.714 17.052 ( 4.422 2.553 7.481) 9.058 17.059 ( 2.857 1.650 1.372) 3.573 17.086 ( 4.168 2.406 -1.497) 5.040 17.219 ( 4.864 2.808 -5.988) 8.210 17.488 ( 10.293 5.943 0.730) 11.908 17.508 ( 10.658 6.153 -0.656) 12.324 18.758 ( 24.221 13.984 2.798) 28.107 19.142 ( 27.026 15.603 6.290) 31.834 19.263 ( -4.665 -2.694 -15.467) 16.378 19.503 ( 6.799 3.925 2.802) 8.335 19.857 ( -5.209 -3.007 5.015) 7.831 19.999 ( 2.683 1.549 -4.352) 5.342 20.144 ( -1.582 -0.913 6.311) 6.570 20.173 ( 1.685 0.973 -2.006) 2.795 20.274 ( 8.807 5.085 1.072) 10.226 20.574 ( 26.218 15.137 -7.426) 31.172 21.733 ( -34.148 -19.715 9.748) 40.617 22.033 ( -24.222 -13.985 0.682) 27.978 22.668 ( -17.771 -10.260 -31.570) 37.653 22.767 ( -10.336 -5.967 30.282) 32.549 23.678 ( -14.767 -8.526 -10.557) 20.055 23.834 ( -7.765 -4.483 6.750) 11.223 24.412 ( -9.134 -5.274 -6.631) 12.459 24.466 ( -6.486 -3.745 6.774) 10.099 24.715 ( -6.464 -3.732 -3.110) 8.086 24.751 ( -4.727 -2.729 1.872) 5.770 ======================= Grid point 115 (18/28) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 0.028 0.016 8.727) 8.727 1.544 ( -1.312 -0.758 -8.531) 8.665 1.981 ( 15.195 8.773 -5.933) 18.522 2.081 ( 15.983 9.228 7.243) 19.826 2.232 ( 8.276 4.778 -3.053) 10.032 2.383 ( 5.757 3.324 5.545) 8.657 2.628 ( -0.602 -0.348 -9.318) 9.344 2.717 ( 17.667 10.200 -0.221) 20.401 2.746 ( 19.415 11.209 -1.138) 22.447 2.888 ( 5.021 2.899 6.038) 8.371 3.046 ( 2.299 1.327 1.828) 3.223 3.064 ( 12.685 7.323 -2.728) 14.899 3.202 ( 5.902 3.408 10.366) 12.406 3.262 ( 22.821 13.176 -1.456) 26.392 3.286 ( 12.380 7.148 -3.759) 14.781 3.442 ( 9.050 5.225 1.091) 10.507 3.505 ( 12.048 6.956 2.144) 14.076 3.552 ( 17.456 10.078 -3.515) 20.461 3.558 ( 5.542 3.200 -0.890) 6.462 3.589 ( 8.423 4.863 -1.413) 9.828 3.679 ( 11.642 6.722 -1.978) 13.588 3.760 ( 11.152 6.438 0.778) 12.900 3.810 ( 6.838 3.948 -3.344) 8.575 3.843 ( 5.014 2.895 -2.132) 6.169 3.888 ( 8.700 5.023 -1.188) 10.116 3.890 ( 4.625 2.670 3.326) 6.291 3.933 ( 10.300 5.947 6.663) 13.633 4.009 ( 3.178 1.835 0.963) 3.794 4.033 ( 12.823 7.404 -4.519) 15.481 4.107 ( 8.278 4.779 1.946) 9.755 4.169 ( 4.679 2.702 2.680) 6.032 4.178 ( 6.436 3.716 -3.724) 8.313 4.390 ( -1.496 -0.864 3.490) 3.894 4.397 ( 1.247 0.720 -0.734) 1.616 4.493 ( -2.543 -1.468 -5.265) 6.028 4.494 ( 0.301 0.174 3.091) 3.110 4.609 ( 2.058 1.188 -9.723) 10.009 4.678 ( -2.067 -1.193 -0.661) 2.476 4.688 ( -1.121 -0.647 2.679) 2.976 4.746 ( 4.617 2.665 4.079) 6.712 4.760 ( 2.380 1.374 -3.744) 4.644 4.776 ( 1.927 1.112 8.173) 8.470 5.060 ( -0.576 -0.333 0.238) 0.707 5.069 ( 2.425 1.400 1.063) 2.995 5.115 ( -3.025 -1.746 -1.589) 3.837 5.239 ( -3.782 -2.183 1.825) 4.733 5.362 ( 10.278 5.934 -1.110) 11.920 5.374 ( 7.525 4.345 -0.508) 8.704 5.534 ( 10.868 6.275 -1.055) 12.594 5.578 ( 7.320 4.226 -0.681) 8.480 5.824 ( -1.578 -0.911 5.419) 5.718 5.825 ( -2.375 -1.371 -6.326) 6.895 5.979 ( 11.539 6.662 -0.876) 13.353 5.980 ( 10.020 5.785 5.853) 12.967 6.098 ( 6.075 3.507 -2.754) 7.536 6.193 ( 2.630 1.519 -1.889) 3.577 6.463 ( -1.165 -0.673 3.371) 3.630 6.531 ( 3.273 1.889 -0.301) 3.791 6.576 ( 0.234 0.135 -4.036) 4.045 6.613 ( -1.589 -0.917 -1.242) 2.215 6.789 ( -2.642 -1.525 0.020) 3.051 6.803 ( -4.856 -2.804 3.338) 6.526 6.899 ( 5.224 3.016 0.115) 6.033 6.915 ( -3.523 -2.034 -4.013) 5.715 7.028 ( -1.374 -0.793 8.055) 8.209 7.083 ( -1.989 -1.148 -1.147) 2.567 7.130 ( 5.769 3.330 0.195) 6.664 7.233 ( -0.365 -0.211 0.844) 0.944 7.266 ( 1.662 0.959 -3.540) 4.026 7.414 ( -0.313 -0.181 -0.976) 1.041 7.498 ( 6.370 3.678 -5.610) 9.250 7.602 ( 4.127 2.383 4.980) 6.893 7.787 ( 7.724 4.459 -1.284) 9.011 7.825 ( 5.571 3.217 4.675) 7.953 8.074 ( -1.835 -1.059 -0.545) 2.187 8.226 ( 7.783 4.493 0.607) 9.007 8.270 ( -3.084 -1.781 -2.736) 4.491 8.590 ( 4.600 2.656 -0.784) 5.370 8.648 ( 5.859 3.383 -6.522) 9.398 8.693 ( -0.811 -0.468 -0.064) 0.938 8.718 ( -1.531 -0.884 4.345) 4.691 8.774 ( 2.484 1.434 -1.788) 3.380 8.854 ( 8.184 4.725 10.396) 14.049 8.908 ( 1.924 1.111 -4.249) 4.794 9.127 ( 2.794 1.613 2.375) 4.006 9.179 ( 1.203 0.695 3.800) 4.046 9.318 ( -2.073 -1.197 -10.923) 11.182 9.380 ( -0.804 -0.464 0.416) 1.017 9.465 ( -5.171 -2.986 4.569) 7.519 9.846 ( -2.468 -1.425 -8.582) 9.043 10.095 ( 7.619 4.399 -3.268) 9.385 10.095 ( -9.425 -5.441 10.387) 15.044 10.195 ( -3.659 -2.112 7.181) 8.331 10.288 ( -8.859 -5.115 2.973) 10.652 10.389 ( 6.243 3.605 -7.460) 10.374 10.542 ( -6.100 -3.522 3.105) 7.698 10.727 ( -10.645 -6.146 -7.138) 14.214 10.729 ( -11.789 -6.807 -9.879) 16.820 10.948 ( -7.640 -4.411 2.094) 9.067 11.027 ( -10.708 -6.182 13.590) 18.373 11.197 ( -15.254 -8.807 -2.095) 17.738 11.223 ( -7.743 -4.470 -0.492) 8.954 11.278 ( -12.605 -7.277 -2.245) 14.727 11.357 ( -9.167 -5.293 1.964) 10.766 11.430 ( -8.230 -4.752 0.803) 9.537 11.436 ( -8.206 -4.738 -1.056) 9.534 11.939 ( -12.012 -6.935 0.150) 13.871 11.957 ( -11.950 -6.899 -1.167) 13.847 12.002 ( -1.664 -0.961 -3.221) 3.751 12.123 ( -1.221 -0.705 2.769) 3.107 12.263 ( -3.283 -1.895 1.253) 3.992 12.351 ( -2.335 -1.348 -0.908) 2.844 12.802 ( 4.438 2.562 -0.148) 5.127 12.811 ( 4.272 2.466 0.169) 4.935 15.148 ( -13.770 -7.950 -2.665) 16.122 15.183 ( -14.579 -8.417 2.423) 17.008 15.742 ( -3.716 -2.145 -4.471) 6.197 15.794 ( -5.613 -3.240 5.164) 8.286 17.124 ( 2.743 1.584 0.138) 3.170 17.163 ( 4.895 2.826 3.193) 6.492 17.183 ( 3.912 2.258 -0.324) 4.528 17.332 ( 4.322 2.495 -3.773) 6.256 17.685 ( 5.639 3.256 -0.279) 6.517 17.711 ( 5.979 3.452 0.407) 6.916 18.989 ( -3.505 -2.024 2.034) 4.530 19.011 ( -17.415 -10.055 -2.617) 20.279 19.508 ( 7.718 4.456 -0.348) 8.919 19.670 ( 4.936 2.850 -4.483) 7.252 19.730 ( -4.107 -2.371 8.344) 9.597 19.926 ( -9.229 -5.328 -9.064) 13.990 20.113 ( 0.487 0.281 8.841) 8.859 20.186 ( 0.132 0.076 -3.746) 3.749 20.323 ( -3.906 -2.255 11.025) 11.912 20.741 ( -17.185 -9.922 -16.586) 25.863 21.516 ( 16.374 9.454 9.930) 21.356 21.848 ( 5.948 3.434 4.621) 8.278 22.257 ( -11.592 -6.693 -28.203) 31.218 22.588 ( -0.990 -0.571 29.162) 29.184 23.310 ( -15.432 -8.910 -15.812) 23.823 23.614 ( -10.170 -5.871 9.183) 14.907 24.152 ( -12.320 -7.113 -7.736) 16.193 24.240 ( -12.091 -6.981 6.578) 15.434 24.618 ( -2.372 -1.370 -2.736) 3.872 24.669 ( -2.769 -1.598 1.761) 3.650 ======================= Grid point 117 (19/28) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 1.689 0.975 15.914) 16.033 1.499 ( -2.172 -1.254 -15.710) 15.909 2.310 ( 11.752 6.785 -0.326) 13.573 2.408 ( 6.830 3.943 -2.905) 8.404 2.419 ( 11.159 6.443 -5.360) 13.956 2.463 ( 3.407 1.967 9.085) 9.900 2.614 ( -0.099 -0.057 -0.803) 0.811 2.863 ( -4.211 -2.431 -4.268) 6.470 3.014 ( 3.447 1.990 2.086) 4.493 3.050 ( 6.492 3.748 -7.747) 10.780 3.096 ( 1.870 1.079 18.921) 19.044 3.198 ( 1.926 1.112 -5.874) 6.281 3.356 ( 0.465 0.269 5.068) 5.096 3.415 ( 8.774 5.065 -1.852) 10.299 3.542 ( 2.002 1.156 -1.409) 2.707 3.603 ( 2.121 1.224 -6.997) 7.414 3.744 ( 7.618 4.398 4.558) 9.907 3.749 ( 10.841 6.259 -3.406) 12.973 3.805 ( 9.910 5.722 -0.639) 11.461 3.870 ( 9.867 5.697 -1.452) 11.486 3.915 ( 3.523 2.034 3.289) 5.231 3.941 ( 6.192 3.575 -0.292) 7.156 3.980 ( 5.789 3.342 0.835) 6.736 4.009 ( 5.185 2.994 -1.004) 6.071 4.035 ( 10.095 5.828 -1.210) 11.719 4.047 ( 5.295 3.057 0.105) 6.115 4.101 ( 3.072 1.774 -1.448) 3.832 4.120 ( 4.768 2.753 3.578) 6.566 4.182 ( 4.330 2.500 -0.122) 5.002 4.224 ( 0.265 0.153 -0.254) 0.397 4.269 ( -1.881 -1.086 0.784) 2.309 4.292 ( 2.796 1.614 -1.822) 3.707 4.393 ( 4.403 2.542 0.840) 5.153 4.421 ( 0.915 0.528 0.875) 1.371 4.472 ( 1.063 0.614 -1.643) 2.051 4.522 ( 0.457 0.264 0.897) 1.041 4.624 ( -1.753 -1.012 -2.872) 3.514 4.629 ( -0.814 -0.470 -3.903) 4.014 4.708 ( 2.598 1.500 5.080) 5.899 4.802 ( 0.598 0.345 3.069) 3.146 4.845 ( 4.867 2.810 4.586) 7.254 4.875 ( 6.785 3.917 -5.405) 9.518 5.041 ( -1.632 -0.942 5.053) 5.393 5.051 ( -0.713 -0.411 -1.620) 1.817 5.126 ( 1.123 0.648 -1.202) 1.768 5.149 ( -2.728 -1.575 0.011) 3.150 5.437 ( 1.001 0.578 4.943) 5.076 5.496 ( 2.439 1.408 -4.874) 5.629 5.686 ( -0.840 -0.485 -11.978) 12.018 5.753 ( -1.750 -1.010 7.158) 7.438 5.931 ( 9.870 5.699 -0.095) 11.398 5.955 ( 16.512 9.533 3.551) 19.395 6.082 ( -3.081 -1.779 -2.950) 4.621 6.116 ( 1.069 0.617 1.489) 1.934 6.248 ( 5.440 3.141 2.712) 6.842 6.249 ( 7.667 4.426 -2.251) 9.135 6.450 ( -6.382 -3.685 1.164) 7.461 6.545 ( -3.849 -2.222 -6.430) 7.817 6.594 ( -9.694 -5.597 0.153) 11.195 6.597 ( 7.424 4.286 4.985) 9.916 6.690 ( 3.742 2.160 -3.473) 5.543 6.761 ( 1.081 0.624 0.640) 1.402 6.922 ( -3.622 -2.091 -6.966) 8.125 6.969 ( -1.417 -0.818 11.213) 11.332 7.017 ( 9.524 5.499 -1.956) 11.170 7.117 ( -1.756 -1.014 4.455) 4.895 7.243 ( 8.306 4.795 -0.361) 9.597 7.255 ( 4.419 2.552 3.617) 6.255 7.390 ( 5.764 3.328 0.669) 6.689 7.407 ( -0.142 -0.082 -9.773) 9.774 7.676 ( 3.745 2.162 0.138) 4.326 7.693 ( 8.030 4.636 -0.827) 9.309 7.938 ( 2.802 1.618 7.626) 8.284 7.951 ( 4.530 2.616 -2.223) 5.684 8.110 ( 5.092 2.940 -0.621) 5.912 8.203 ( -2.021 -1.167 -3.309) 4.050 8.384 ( 5.769 3.331 3.919) 7.729 8.517 ( -5.942 -3.431 -3.324) 7.624 8.606 ( -5.414 -3.126 -1.678) 6.473 8.624 ( -3.941 -2.275 -0.312) 4.561 8.860 ( 5.795 3.346 3.940) 7.765 8.904 ( -0.810 -0.468 -3.241) 3.373 8.919 ( 9.028 5.212 -0.871) 10.461 8.959 ( 1.277 0.737 3.570) 3.862 9.146 ( -4.418 -2.551 1.750) 5.393 9.151 ( -6.520 -3.764 -0.667) 7.558 9.236 ( -7.805 -4.506 -0.635) 9.035 9.237 ( -1.541 -0.890 -0.363) 1.816 9.505 ( 6.959 4.018 0.989) 8.096 9.739 ( -7.724 -4.459 -6.143) 10.829 10.078 ( 9.274 5.355 8.447) 13.640 10.123 ( -4.314 -2.491 -1.806) 5.298 10.178 ( 2.207 1.274 2.249) 3.399 10.222 ( 1.841 1.063 0.392) 2.161 10.419 ( -7.034 -4.061 -6.068) 10.138 10.450 ( -0.905 -0.523 -2.420) 2.636 10.555 ( -1.818 -1.050 1.379) 2.512 10.585 ( 1.683 0.972 -3.556) 4.053 10.776 ( -10.416 -6.014 5.971) 13.428 10.809 ( -9.221 -5.324 8.562) 13.663 10.857 ( -8.748 -5.051 -8.159) 12.985 10.907 ( -12.999 -7.505 -0.459) 15.017 11.123 ( -4.035 -2.330 -2.880) 5.478 11.169 ( -6.457 -3.728 2.990) 8.034 11.261 ( -5.417 -3.127 2.209) 6.633 11.274 ( -5.341 -3.083 -2.250) 6.565 11.666 ( -10.080 -5.820 0.369) 11.645 11.678 ( -10.373 -5.989 -0.606) 11.993 11.997 ( 1.004 0.579 -0.598) 1.304 12.100 ( -1.159 -0.669 -2.042) 2.442 12.188 ( -2.253 -1.301 4.099) 4.855 12.278 ( -3.658 -2.112 -1.632) 4.528 12.876 ( 1.971 1.138 -0.066) 2.277 12.880 ( 1.751 1.011 0.067) 2.023 14.896 ( -7.407 -4.277 -2.260) 8.847 14.911 ( -8.192 -4.730 2.267) 9.727 15.710 ( 0.309 0.178 -4.785) 4.798 15.728 ( -0.749 -0.432 5.032) 5.106 17.191 ( 3.455 1.995 -0.478) 4.018 17.268 ( 3.173 1.832 0.794) 3.749 17.286 ( 5.200 3.002 -0.606) 6.035 17.403 ( 1.315 0.759 -0.695) 1.669 17.720 ( -2.620 -1.513 -1.219) 3.262 17.765 ( -1.658 -0.957 1.628) 2.513 18.573 ( -14.866 -8.583 1.581) 17.238 18.682 ( -17.030 -9.832 -1.400) 19.715 19.557 ( -1.863 -1.076 11.507) 11.706 19.600 ( -5.284 -3.051 -11.017) 12.594 19.740 ( 3.917 2.261 -2.892) 5.368 19.901 ( 1.373 0.793 0.046) 1.586 20.088 ( -0.436 -0.252 0.881) 1.015 20.185 ( -0.678 -0.391 -1.190) 1.424 20.264 ( -0.714 -0.412 11.784) 11.813 20.394 ( -9.591 -5.537 -9.158) 14.371 21.773 ( 4.167 2.406 1.091) 4.934 21.845 ( -3.930 -2.269 -0.041) 4.538 22.379 ( 15.135 8.738 -9.247) 19.772 22.758 ( 10.760 6.212 20.596) 24.054 23.006 ( -8.460 -4.884 -14.451) 17.443 23.382 ( -9.603 -5.544 3.112) 11.517 23.885 ( -9.143 -5.278 -4.091) 11.322 23.955 ( -10.965 -6.331 3.447) 13.122 24.577 ( -1.149 -0.664 -2.070) 2.459 24.608 ( -2.339 -1.350 1.808) 3.250 ======================= Grid point 119 (20/28) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( -2.139 -1.235 -18.768) 18.930 1.449 ( 2.139 1.235 18.768) 18.930 2.454 ( -1.820 -1.051 -2.193) 3.037 2.454 ( 1.820 1.051 2.193) 3.038 2.573 ( 4.755 2.745 -6.156) 8.249 2.573 ( -4.755 -2.745 6.156) 8.249 2.697 ( -9.305 -5.372 -0.200) 10.746 2.697 ( 9.305 5.372 0.200) 10.746 3.066 ( -2.297 -1.326 -6.770) 7.271 3.066 ( 2.297 1.326 6.770) 7.271 3.144 ( -2.541 -1.467 -10.693) 11.089 3.144 ( 2.541 1.467 10.693) 11.089 3.458 ( -4.583 -2.646 -5.386) 7.551 3.458 ( 4.583 2.646 5.386) 7.551 3.580 ( -3.223 -1.861 -5.818) 6.907 3.580 ( 3.224 1.861 5.818) 6.907 3.908 ( -0.712 -0.411 -0.048) 0.823 3.908 ( 0.712 0.411 0.048) 0.823 3.959 ( -4.229 -2.442 1.070) 4.999 3.959 ( 4.229 2.442 -1.070) 4.999 4.005 ( -4.424 -2.554 -1.318) 5.275 4.005 ( 4.424 2.554 1.318) 5.275 4.079 ( -6.999 -4.041 0.486) 8.096 4.079 ( 6.999 4.041 -0.486) 8.096 4.085 ( -2.272 -1.312 0.909) 2.777 4.085 ( 2.272 1.312 -0.909) 2.777 4.130 ( 1.419 0.819 -1.854) 2.475 4.130 ( -1.419 -0.819 1.854) 2.475 4.181 ( -1.762 -1.017 0.589) 2.118 4.181 ( 1.762 1.017 -0.589) 2.118 4.359 ( -4.085 -2.359 0.844) 4.792 4.359 ( 4.085 2.359 -0.844) 4.792 4.437 ( 2.461 1.421 -2.990) 4.125 4.437 ( -2.461 -1.421 2.990) 4.125 4.496 ( -3.536 -2.042 -2.083) 4.584 4.496 ( 3.536 2.042 2.083) 4.584 4.597 ( -0.728 -0.420 0.498) 0.977 4.597 ( 0.728 0.420 -0.498) 0.977 4.772 ( -2.450 -1.414 -0.756) 2.928 4.772 ( 2.450 1.414 0.756) 2.928 4.978 ( -3.473 -2.005 -6.202) 7.386 4.978 ( 3.473 2.005 6.202) 7.386 5.015 ( 1.233 0.712 -7.821) 7.950 5.015 ( -1.233 -0.712 7.821) 7.950 5.130 ( -0.395 -0.228 -0.935) 1.041 5.130 ( 0.395 0.228 0.935) 1.041 5.483 ( -2.920 -1.686 -6.944) 7.719 5.483 ( 2.920 1.686 6.944) 7.719 5.689 ( 2.555 1.475 -9.754) 10.190 5.689 ( -2.555 -1.475 9.754) 10.190 6.076 ( 3.442 1.987 -5.949) 7.154 6.076 ( -3.442 -1.987 5.949) 7.154 6.173 ( -8.888 -5.132 -3.866) 10.967 6.173 ( 8.888 5.132 3.866) 10.967 6.277 ( -3.854 -2.225 -0.466) 4.475 6.277 ( 3.854 2.225 0.466) 4.474 6.406 ( -4.909 -2.834 -0.139) 5.671 6.406 ( 4.909 2.834 0.139) 5.671 6.582 ( -7.060 -4.076 -3.938) 9.053 6.582 ( 7.060 4.076 3.938) 9.053 6.765 ( -4.567 -2.637 -1.596) 5.509 6.765 ( 4.567 2.637 1.596) 5.509 6.915 ( -5.560 -3.210 2.849) 7.024 6.915 ( 5.560 3.210 -2.849) 7.024 7.138 ( -0.899 -0.519 -1.567) 1.880 7.138 ( 0.899 0.519 1.567) 1.880 7.347 ( -2.923 -1.687 0.354) 3.393 7.347 ( 2.923 1.687 -0.354) 3.393 7.423 ( 2.287 1.321 -4.492) 5.211 7.423 ( -2.287 -1.321 4.492) 5.211 7.806 ( -1.963 -1.134 -0.766) 2.393 7.806 ( 1.963 1.134 0.766) 2.393 7.957 ( -1.140 -0.658 -5.857) 6.003 7.957 ( 1.140 0.658 5.857) 6.003 8.193 ( 0.287 0.166 -0.346) 0.479 8.193 ( -0.287 -0.166 0.346) 0.479 8.454 ( -0.268 -0.155 -1.774) 1.801 8.454 ( 0.268 0.155 1.774) 1.801 8.530 ( 0.666 0.385 -1.748) 1.910 8.530 ( -0.666 -0.385 1.748) 1.910 8.904 ( -1.435 -0.828 -1.028) 1.950 8.904 ( 1.435 0.829 1.028) 1.950 9.014 ( -1.394 -0.805 -1.992) 2.561 9.014 ( 1.394 0.805 1.992) 2.561 9.049 ( -3.373 -1.948 0.012) 3.895 9.049 ( 3.373 1.948 -0.012) 3.895 9.175 ( -4.732 -2.732 -0.453) 5.483 9.175 ( 4.732 2.732 0.453) 5.483 9.622 ( -2.925 -1.689 -3.670) 4.988 9.622 ( 2.925 1.689 3.670) 4.988 10.132 ( -3.209 -1.853 -1.681) 4.069 10.132 ( 3.209 1.853 1.681) 4.069 10.257 ( -3.588 -2.071 -2.136) 4.661 10.257 ( 3.588 2.071 2.136) 4.661 10.441 ( -12.907 -7.452 -2.248) 15.073 10.441 ( 12.908 7.452 2.248) 15.073 10.510 ( -3.649 -2.107 1.878) 4.613 10.510 ( 3.649 2.107 -1.878) 4.613 10.622 ( 2.153 1.243 -2.308) 3.392 10.622 ( -2.153 -1.243 2.308) 3.392 10.790 ( 0.533 0.308 -6.801) 6.828 10.790 ( -0.533 -0.308 6.801) 6.828 11.078 ( 0.839 0.484 -2.640) 2.812 11.078 ( -0.839 -0.484 2.640) 2.812 11.202 ( -0.442 -0.255 -2.431) 2.484 11.202 ( 0.442 0.255 2.431) 2.484 11.536 ( -0.371 -0.214 -0.706) 0.826 11.536 ( 0.371 0.214 0.706) 0.826 12.045 ( -2.855 -1.648 -1.885) 3.798 12.045 ( 2.855 1.648 1.885) 3.798 12.198 ( -2.631 -1.519 -3.214) 4.423 12.198 ( 2.631 1.519 3.214) 4.423 12.899 ( 0.059 0.034 -0.055) 0.087 12.899 ( -0.059 -0.034 0.055) 0.087 14.810 ( 0.301 0.174 -2.057) 2.086 14.810 ( -0.301 -0.174 2.057) 2.086 15.723 ( 0.295 0.170 -4.928) 4.940 15.723 ( -0.295 -0.170 4.928) 4.940 17.283 ( -2.989 -1.726 0.970) 3.585 17.283 ( 2.989 1.726 -0.970) 3.585 17.385 ( -2.789 -1.610 1.475) 3.542 17.385 ( 2.789 1.610 -1.475) 3.542 17.680 ( -2.476 -1.429 1.567) 3.260 17.680 ( 2.476 1.429 -1.567) 3.260 18.429 ( -2.664 -1.538 -2.803) 4.162 18.429 ( 2.664 1.538 2.803) 4.162 19.533 ( -0.624 -0.361 -12.116) 12.137 19.533 ( 0.624 0.361 12.116) 12.137 19.840 ( 4.412 2.548 -5.140) 7.238 19.840 ( -4.412 -2.548 5.140) 7.238 20.137 ( -2.914 -1.682 2.017) 3.923 20.137 ( 2.914 1.682 -2.017) 3.923 20.278 ( -1.907 -1.101 -9.882) 10.124 20.278 ( 1.907 1.101 9.882) 10.124 21.805 ( -0.212 -0.122 -0.916) 0.948 21.805 ( 0.212 0.122 0.916) 0.948 22.694 ( -10.665 -6.157 0.880) 12.346 22.694 ( 10.665 6.157 -0.880) 12.346 23.140 ( -11.566 -6.678 -3.495) 13.805 23.140 ( 11.566 6.678 3.495) 13.805 23.788 ( 1.888 1.090 -1.433) 2.609 23.788 ( -1.888 -1.090 1.433) 2.609 24.570 ( 0.666 0.384 -1.972) 2.117 24.570 ( -0.666 -0.384 1.972) 2.117 ======================= Grid point 133 (21/28) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 5.868 3.104 -16.594) 17.873 1.376 ( -0.246 6.634 16.594) 17.873 1.589 ( 6.572 20.930 -9.811) 24.031 1.589 ( 14.840 16.156 9.811) 24.031 1.871 ( 10.676 16.567 -5.203) 20.384 1.871 ( 9.009 17.529 5.203) 20.384 2.068 ( 20.918 29.269 -5.571) 36.404 2.068 ( 14.888 32.750 5.571) 36.404 2.406 ( 21.653 12.495 -7.295) 26.042 2.406 ( -0.006 24.999 7.295) 26.042 2.646 ( 12.831 24.399 -13.434) 30.667 2.646 ( 14.715 23.312 13.434) 30.667 2.757 ( -0.226 12.839 -10.460) 16.562 2.757 ( 11.231 6.224 10.460) 16.562 3.070 ( 6.909 19.303 -5.494) 21.225 3.070 ( 13.262 15.635 5.494) 21.225 3.162 ( 5.825 4.600 -3.144) 8.061 3.162 ( 1.071 7.345 3.144) 8.061 3.296 ( 14.583 2.700 -4.427) 15.478 3.296 ( -4.953 13.979 4.427) 15.478 3.483 ( 1.604 5.909 -4.122) 7.381 3.483 ( 4.315 4.344 4.122) 7.381 3.575 ( 5.939 8.862 -4.232) 11.477 3.575 ( 4.706 9.574 4.232) 11.477 3.661 ( 4.703 3.958 -1.201) 6.263 3.661 ( 1.076 6.052 1.201) 6.263 3.747 ( 1.432 2.418 -1.508) 3.189 3.747 ( 1.378 2.449 1.508) 3.189 3.858 ( 5.496 0.823 -7.255) 9.139 3.858 ( -2.035 5.172 7.255) 9.139 4.199 ( 7.709 1.530 -0.143) 7.860 4.199 ( -2.529 7.441 0.143) 7.860 4.255 ( 2.180 5.806 -8.163) 10.252 4.255 ( 3.938 4.791 8.163) 10.252 4.528 ( 4.476 -0.868 -4.110) 6.138 4.528 ( -2.989 3.442 4.110) 6.138 4.585 ( 1.214 1.230 -3.393) 3.808 4.585 ( 0.458 1.667 3.393) 3.808 4.652 ( -3.613 -0.370 -8.177) 8.947 4.652 ( 1.486 -3.314 8.177) 8.947 4.802 ( -0.343 -1.683 -3.426) 3.833 4.802 ( -1.287 -1.138 3.426) 3.833 4.962 ( 7.146 7.463 -7.672) 12.869 4.962 ( 2.891 9.920 7.672) 12.869 5.093 ( -1.278 1.311 -4.472) 4.832 5.093 ( 1.774 -0.451 4.472) 4.832 5.300 ( 1.751 0.102 -1.882) 2.573 5.300 ( -0.787 1.568 1.882) 2.573 5.467 ( -0.960 -0.743 -2.797) 3.049 5.467 ( -0.163 -1.203 2.797) 3.049 5.613 ( 5.203 8.425 -5.793) 11.472 5.613 ( 4.694 8.719 5.793) 11.472 5.830 ( 1.995 9.610 -5.264) 11.137 5.830 ( 7.325 6.532 5.264) 11.137 6.075 ( -3.190 -6.618 -9.558) 12.055 6.075 ( -4.136 -6.071 9.558) 12.055 6.480 ( 1.846 3.524 -4.619) 6.096 6.480 ( 2.129 3.360 4.619) 6.096 6.603 ( 0.744 -0.504 -3.039) 3.169 6.603 ( -0.809 0.392 3.039) 3.169 6.832 ( 1.988 -0.889 -0.612) 2.262 6.832 ( -1.764 1.277 0.612) 2.262 6.930 ( -0.907 4.789 -7.589) 9.020 6.930 ( 4.601 1.609 7.589) 9.020 7.079 ( -6.172 -4.516 -3.618) 8.460 7.079 ( -0.825 -7.603 3.618) 8.460 7.163 ( -1.043 1.052 -4.202) 4.456 7.163 ( 1.433 -0.377 4.202) 4.456 7.356 ( 3.604 -1.316 -8.470) 9.298 7.356 ( -2.941 2.463 8.470) 9.298 7.469 ( -2.545 -1.945 -8.957) 9.512 7.469 ( -0.412 -3.177 8.957) 9.512 7.606 ( 2.638 1.293 -5.702) 6.414 7.606 ( -0.199 2.931 5.702) 6.414 8.057 ( 8.176 10.805 -2.528) 13.784 8.057 ( 5.269 12.484 2.528) 13.784 8.342 ( 2.466 3.565 -2.013) 4.779 8.342 ( 1.854 3.918 2.013) 4.779 8.461 ( 6.241 5.371 -3.088) 8.795 8.461 ( 1.531 8.091 3.088) 8.795 8.564 ( 8.903 10.446 -13.375) 19.164 8.564 ( 4.595 12.934 13.375) 19.164 8.870 ( -3.245 -5.564 -1.484) 6.610 8.870 ( -3.197 -5.592 1.484) 6.610 9.226 ( -0.407 -2.355 -1.475) 2.808 9.226 ( -1.836 -1.530 1.475) 2.808 9.298 ( -0.309 0.040 -5.601) 5.610 9.298 ( 0.190 -0.248 5.601) 5.610 9.745 ( -1.565 -2.351 -2.184) 3.570 9.745 ( -1.253 -2.531 2.184) 3.570 10.046 ( 8.649 3.787 -5.026) 10.696 10.046 ( -1.045 9.384 5.026) 10.696 10.417 ( -6.158 -8.367 -5.070) 11.560 10.417 ( -4.167 -9.517 5.070) 11.560 10.636 ( 0.721 -8.865 -6.093) 10.782 10.636 ( -8.038 -3.809 6.093) 10.782 11.026 ( -1.831 -5.692 -7.774) 9.808 11.026 ( -4.014 -4.431 7.774) 9.808 11.313 ( -6.724 -12.719 -2.810) 14.659 11.313 ( -7.653 -12.183 2.810) 14.659 11.472 ( -1.558 -10.804 -2.303) 11.156 11.472 ( -8.578 -6.751 2.303) 11.156 11.609 ( -4.162 -6.443 -1.615) 7.838 11.609 ( -3.498 -6.826 1.615) 7.838 11.726 ( -5.557 -8.901 -1.475) 10.597 11.726 ( -4.930 -9.263 1.475) 10.597 12.127 ( -5.176 -2.063 -8.222) 9.932 12.127 ( 0.801 -5.514 8.222) 9.932 12.280 ( -3.847 -7.343 -0.143) 8.291 12.280 ( -4.435 -7.003 0.143) 8.291 12.329 ( -1.289 0.210 -1.056) 1.680 12.329 ( 0.827 -1.011 1.056) 1.680 12.631 ( 3.931 7.491 -0.695) 8.488 12.631 ( 4.522 7.150 0.695) 8.488 15.584 ( -11.402 -17.060 -2.705) 20.697 15.584 ( -9.073 -18.405 2.705) 20.697 16.246 ( 6.220 -9.981 -2.074) 11.942 16.246 ( -11.754 0.396 2.074) 11.942 16.747 ( 3.877 -13.030 -9.558) 16.618 16.747 ( -13.223 -3.157 9.558) 16.618 17.153 ( 1.250 0.765 -1.737) 2.273 17.153 ( 0.038 1.465 1.737) 2.273 17.508 ( 9.498 14.671 -1.167) 17.516 17.508 ( 7.956 15.561 1.167) 17.516 18.784 ( 9.486 46.230 -2.540) 47.261 18.784 ( 35.293 31.330 2.540) 47.261 19.389 ( -6.747 2.455 -8.771) 11.335 19.389 ( 5.499 -4.616 8.771) 11.335 19.930 ( 2.471 -4.356 -4.221) 6.549 19.930 ( -5.008 -0.038 4.221) 6.549 20.118 ( 2.814 3.433 -3.641) 5.741 20.118 ( 1.566 4.154 3.641) 5.741 20.364 ( 8.270 16.828 -1.705) 18.828 20.364 ( 10.438 15.576 1.705) 18.828 22.097 ( -28.035 -26.931 -1.698) 38.912 22.097 ( -9.306 -37.745 1.698) 38.912 22.783 ( -9.182 -10.286 -33.477) 36.205 22.783 ( -4.317 -13.095 33.477) 36.205 23.820 ( -10.124 -7.998 -6.349) 14.380 23.820 ( -1.865 -12.767 6.349) 14.380 24.484 ( -5.258 -6.001 -5.085) 9.461 24.484 ( -2.568 -7.554 5.085) 9.461 24.769 ( -4.692 -6.084 -1.999) 7.939 24.769 ( -2.923 -7.106 1.999) 7.939 ======================= Grid point 135 (22/28) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -1.491 7.316 5.044) 9.010 1.615 ( 14.173 1.355 -3.649) 14.698 1.757 ( -3.125 12.916 -5.902) 14.540 2.005 ( 14.484 13.105 6.749) 20.666 2.132 ( 9.080 6.437 -9.491) 14.627 2.184 ( 12.662 1.687 9.687) 16.031 2.558 ( 10.739 14.569 1.031) 18.128 2.652 ( 15.826 17.184 -2.949) 23.547 2.703 ( 7.734 11.668 -1.161) 14.047 2.724 ( 5.677 10.217 -3.675) 12.253 2.988 ( 9.843 16.231 -0.479) 18.989 3.069 ( 14.964 13.530 3.155) 20.419 3.149 ( 10.685 18.861 2.643) 21.838 3.181 ( 2.518 13.835 -0.042) 14.062 3.216 ( 3.013 11.966 5.086) 13.347 3.318 ( 16.773 16.156 -1.960) 23.371 3.386 ( 5.957 12.091 -3.197) 13.853 3.479 ( 8.516 16.047 -3.236) 18.452 3.517 ( 4.324 1.325 2.099) 4.986 3.553 ( 4.956 5.304 1.945) 7.515 3.577 ( 8.180 5.459 -3.203) 10.343 3.614 ( 13.937 11.885 3.762) 18.699 3.738 ( 5.687 10.712 -1.935) 12.281 3.794 ( 4.533 5.597 -1.356) 7.329 3.820 ( 5.266 5.375 -0.586) 7.547 3.839 ( 6.112 4.592 4.483) 8.863 3.868 ( 5.528 8.725 -0.484) 10.340 3.909 ( 11.349 11.079 -2.680) 16.085 3.936 ( 6.869 6.894 1.405) 9.833 4.002 ( 7.879 -0.039 -1.128) 7.960 4.188 ( -5.161 9.943 1.385) 11.288 4.250 ( -2.046 5.581 -1.142) 6.053 4.338 ( 2.552 -0.882 1.030) 2.890 4.401 ( 5.135 -0.270 -0.291) 5.151 4.517 ( -2.752 3.286 2.893) 5.171 4.553 ( -3.586 1.101 -2.590) 4.558 4.594 ( 1.004 1.116 -7.646) 7.792 4.655 ( 5.142 -0.779 0.261) 5.207 4.664 ( 2.939 0.142 3.669) 4.703 4.678 ( 3.828 0.685 0.785) 3.967 4.761 ( -1.531 1.326 -0.797) 2.176 4.785 ( -0.608 0.061 2.623) 2.693 5.074 ( 1.691 5.882 0.010) 6.120 5.085 ( 0.369 2.727 1.287) 3.038 5.162 ( 1.778 3.129 2.386) 4.318 5.204 ( 8.885 4.558 -1.287) 10.069 5.307 ( 2.234 7.353 -1.539) 7.838 5.318 ( -0.755 0.640 -1.190) 1.548 5.460 ( 1.604 0.336 -0.735) 1.796 5.476 ( 4.182 -0.482 0.950) 4.316 5.791 ( 5.232 4.418 -0.593) 6.873 5.809 ( 3.785 -0.248 -0.132) 3.795 5.885 ( 3.511 5.000 -0.196) 6.113 5.916 ( 3.157 0.848 3.274) 4.627 6.080 ( 2.651 7.067 -6.655) 10.063 6.135 ( 8.652 7.064 4.970) 12.225 6.505 ( -3.580 1.341 1.417) 4.077 6.539 ( -0.963 2.296 1.919) 3.143 6.570 ( -0.559 -0.151 -2.374) 2.444 6.598 ( -0.404 -5.080 -2.637) 5.738 6.777 ( -1.463 -3.795 1.036) 4.197 6.830 ( 0.968 -3.562 2.583) 4.505 6.909 ( -4.564 1.800 -0.166) 4.909 6.969 ( -2.824 -3.214 -5.322) 6.829 6.987 ( 0.326 -0.544 -0.237) 0.677 7.045 ( 6.214 1.202 1.582) 6.524 7.185 ( -3.056 3.528 0.375) 4.682 7.216 ( 2.672 4.045 2.130) 5.295 7.341 ( -2.271 5.454 -2.666) 6.482 7.405 ( 1.935 2.549 0.734) 3.284 7.438 ( 0.034 -3.233 2.250) 3.938 7.502 ( 9.005 -1.282 -2.414) 9.411 7.669 ( 5.514 1.408 -2.626) 6.267 7.676 ( 5.608 -1.005 5.129) 7.666 8.134 ( -4.187 0.489 -3.132) 5.252 8.202 ( 2.938 0.882 3.511) 4.662 8.356 ( -3.305 9.460 -1.503) 10.132 8.513 ( 9.167 2.901 0.332) 9.621 8.567 ( 3.777 6.399 -4.365) 8.618 8.635 ( 5.894 0.193 0.256) 5.903 8.740 ( -1.219 1.367 4.485) 4.845 8.779 ( 1.001 3.492 3.046) 4.741 8.785 ( 2.273 0.062 2.455) 3.346 8.838 ( 7.534 3.183 -6.690) 10.566 9.148 ( -3.480 1.050 3.616) 5.127 9.203 ( -1.419 -0.556 1.069) 1.862 9.290 ( 0.953 0.890 -5.150) 5.312 9.359 ( 3.726 -0.810 -0.206) 3.818 9.598 ( -9.478 1.328 4.379) 10.525 9.776 ( 5.128 -6.738 -5.034) 9.851 10.108 ( -2.843 5.396 -6.785) 9.124 10.184 ( -0.770 -0.204 10.581) 10.611 10.214 ( -6.723 -8.485 7.913) 13.409 10.286 ( 3.064 -2.737 -9.962) 10.776 10.427 ( -8.200 -2.660 3.662) 9.366 10.528 ( -1.549 -9.820 -1.137) 10.007 10.848 ( -9.670 -6.211 -4.734) 12.430 10.890 ( -7.870 -5.028 -8.283) 12.483 11.003 ( -9.681 -10.227 3.157) 14.432 11.094 ( -5.425 -12.086 10.547) 16.933 11.220 ( -8.215 -12.015 -0.504) 14.564 11.267 ( -6.203 -14.311 -2.214) 15.754 11.407 ( -9.587 -9.349 -0.130) 13.392 11.428 ( -6.937 -9.173 0.881) 11.534 11.527 ( -8.643 -3.976 -2.573) 9.855 11.562 ( -5.851 -4.459 2.413) 7.742 12.008 ( -5.243 -5.106 -4.112) 8.394 12.043 ( -5.421 -9.020 1.628) 10.649 12.088 ( -8.488 -3.756 -2.398) 9.586 12.139 ( -3.028 -3.317 4.532) 6.380 12.271 ( -2.406 -3.729 -0.454) 4.461 12.323 ( 1.117 -5.060 -0.185) 5.186 12.762 ( 3.662 4.371 -0.224) 5.707 12.767 ( 3.989 4.038 0.243) 5.682 15.250 ( -9.218 -11.949 -2.729) 15.336 15.271 ( -7.928 -13.377 2.513) 15.751 15.969 ( -18.743 6.108 -1.839) 19.799 16.045 ( -19.089 3.892 1.767) 19.562 16.702 ( 17.391 -20.849 6.527) 27.923 16.803 ( 19.204 -22.843 -5.496) 30.345 17.176 ( 1.114 0.325 -1.263) 1.716 17.186 ( 1.977 1.254 0.556) 2.407 17.756 ( 2.690 12.633 0.273) 12.919 17.779 ( 4.283 11.671 -0.290) 12.436 19.145 ( -3.353 17.103 1.138) 17.466 19.284 ( -12.287 5.369 -0.165) 13.409 19.364 ( 12.346 4.040 -2.612) 13.250 19.534 ( 11.732 -0.354 -0.381) 11.743 19.798 ( -7.245 -2.682 8.533) 11.510 19.912 ( 0.617 -9.290 -11.646) 14.910 20.138 ( -1.368 2.777 10.888) 11.320 20.189 ( 2.339 1.172 -3.752) 4.574 20.565 ( -11.312 20.283 2.793) 23.391 20.956 ( 18.895 18.776 -15.119) 30.629 21.357 ( -21.055 -16.473 9.264) 28.293 21.706 ( 4.924 -16.943 6.111) 18.672 22.418 ( -14.891 -9.399 -32.204) 36.704 22.561 ( -1.520 -11.617 31.107) 33.241 23.494 ( -15.391 -9.295 -13.343) 22.390 23.632 ( -3.802 -14.328 10.441) 18.132 24.271 ( -10.094 -8.666 -7.950) 15.498 24.316 ( -6.680 -10.681 7.640) 14.733 24.636 ( -3.652 -4.097 -2.844) 6.181 24.666 ( -1.580 -5.435 2.068) 6.026 ======================= Grid point 137 (23/28) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -2.088 11.217 8.178) 14.037 1.665 ( -9.100 10.224 -7.908) 15.807 2.022 ( 19.150 1.627 -4.864) 19.825 2.322 ( 8.722 0.250 1.724) 8.894 2.352 ( 10.937 9.032 0.397) 14.190 2.378 ( 7.193 3.233 7.217) 10.690 2.658 ( -1.286 6.082 -5.511) 8.308 2.891 ( 5.247 1.743 -2.023) 5.888 2.999 ( 5.425 13.677 -5.366) 15.662 3.066 ( 6.416 15.620 1.653) 16.967 3.147 ( -2.213 4.758 13.164) 14.171 3.177 ( -0.013 4.694 -0.714) 4.748 3.261 ( 1.480 3.545 -0.571) 3.884 3.438 ( 3.888 5.691 -1.816) 7.127 3.546 ( 2.313 6.855 -0.457) 7.249 3.557 ( 5.999 6.243 -3.142) 9.210 3.646 ( 9.381 9.437 -1.375) 13.377 3.693 ( 8.748 10.497 3.652) 14.144 3.713 ( 7.482 8.275 1.412) 11.245 3.781 ( 4.805 7.824 -4.699) 10.314 3.845 ( 13.178 9.970 -0.518) 16.533 3.884 ( 6.500 4.734 -2.095) 8.309 3.901 ( 5.812 6.764 0.001) 8.918 3.932 ( 4.128 4.349 3.709) 7.050 3.966 ( 5.464 5.646 -0.318) 7.864 4.005 ( 4.930 4.375 -1.339) 6.725 4.025 ( 6.985 3.437 -1.977) 8.032 4.083 ( 2.952 3.422 5.111) 6.823 4.139 ( 5.144 4.787 1.833) 7.262 4.186 ( 5.756 5.713 -3.344) 8.772 4.286 ( 2.538 4.927 -0.061) 5.543 4.303 ( 1.306 5.602 -1.645) 5.983 4.349 ( 0.995 -0.183 1.670) 1.952 4.432 ( 1.713 0.405 1.547) 2.344 4.504 ( -0.790 0.957 0.852) 1.506 4.508 ( -3.262 2.849 -2.695) 5.101 4.599 ( 0.263 -2.094 -0.693) 2.222 4.680 ( -0.011 1.058 -5.515) 5.616 4.684 ( -0.609 -0.590 2.572) 2.708 4.745 ( 3.120 0.079 -2.005) 3.709 4.790 ( 1.206 0.819 3.801) 4.071 4.830 ( 3.841 2.187 5.154) 6.790 5.095 ( -2.799 4.493 -1.682) 5.555 5.152 ( -3.807 5.881 1.260) 7.118 5.181 ( 1.078 8.518 -0.294) 8.591 5.241 ( -3.652 4.279 -0.181) 5.628 5.428 ( 1.945 2.163 2.549) 3.868 5.471 ( 4.551 5.556 -3.047) 7.802 5.595 ( 9.462 1.186 -2.634) 9.893 5.680 ( 16.299 3.650 1.905) 16.811 5.793 ( -0.886 1.161 -3.190) 3.509 5.874 ( 6.406 4.966 0.407) 8.116 6.057 ( 6.008 2.470 2.500) 6.961 6.073 ( 3.958 1.444 1.294) 4.408 6.211 ( -1.685 2.809 0.296) 3.289 6.271 ( 3.437 7.491 -0.938) 8.295 6.421 ( -1.295 -3.761 -1.200) 4.154 6.546 ( 8.155 -2.043 2.340) 8.727 6.553 ( 0.274 -2.523 2.387) 3.484 6.573 ( -0.960 0.755 -5.296) 5.434 6.713 ( -7.396 -4.872 -2.819) 9.294 6.778 ( 0.488 -1.423 1.299) 1.987 6.909 ( 4.771 3.260 -0.503) 5.801 6.961 ( -0.494 1.879 1.538) 2.478 7.030 ( 1.166 3.651 1.129) 3.996 7.106 ( -0.252 -0.051 2.237) 2.252 7.213 ( 2.054 6.608 1.097) 7.006 7.272 ( -2.061 2.955 0.589) 3.651 7.362 ( 2.860 6.442 -0.738) 7.087 7.396 ( -0.419 -1.866 -3.505) 3.993 7.585 ( 8.793 5.454 0.487) 10.359 7.635 ( 5.696 1.257 -1.908) 6.137 7.784 ( 7.395 -2.171 8.484) 11.462 7.834 ( 9.691 1.385 -6.148) 11.560 8.095 ( 0.700 2.474 -0.465) 2.613 8.215 ( 2.357 -3.544 -0.535) 4.290 8.396 ( -3.210 6.874 2.617) 8.025 8.550 ( -1.995 -5.829 -1.031) 6.247 8.587 ( -1.687 -6.361 -0.439) 6.595 8.644 ( -1.753 -5.038 -2.690) 5.974 8.786 ( 5.529 5.461 0.900) 7.823 8.847 ( 4.788 4.879 -3.418) 7.643 8.912 ( 2.852 0.031 8.024) 8.516 8.935 ( 2.285 1.613 -1.602) 3.223 9.125 ( 0.321 -1.771 0.118) 1.803 9.164 ( -1.944 -3.560 0.242) 4.064 9.294 ( -4.043 -0.840 0.049) 4.129 9.359 ( -4.087 -2.111 -4.494) 6.431 9.490 ( -2.533 5.797 4.869) 7.983 9.780 ( -1.578 -6.231 -9.885) 11.791 10.009 ( 1.120 -0.351 10.643) 10.708 10.083 ( 1.244 -5.483 0.250) 5.628 10.160 ( -3.587 -4.903 -0.746) 6.121 10.229 ( -1.221 -1.124 2.198) 2.754 10.447 ( -0.157 0.711 -3.555) 3.628 10.474 ( 2.859 3.068 0.100) 4.194 10.632 ( -6.657 -1.888 -4.361) 8.179 10.654 ( -11.300 -2.902 -6.064) 13.149 10.826 ( -2.432 -7.183 1.793) 7.792 10.865 ( -6.895 -9.410 11.294) 16.237 10.916 ( -9.998 -14.588 -0.687) 17.699 11.036 ( -7.152 -11.486 -0.868) 13.559 11.130 ( -7.715 -9.157 -3.963) 12.613 11.216 ( -6.153 -8.328 2.266) 10.599 11.354 ( -8.262 -0.222 -2.378) 8.601 11.418 ( -7.444 -0.623 2.218) 7.792 11.785 ( -10.369 -7.820 0.130) 12.988 11.797 ( -10.295 -8.176 -0.430) 13.153 11.985 ( -1.419 -1.406 -2.427) 3.143 12.089 ( -0.331 -2.756 1.678) 3.244 12.182 ( -1.661 -5.939 1.383) 6.320 12.268 ( -0.477 -6.532 -0.960) 6.619 12.845 ( 2.521 1.277 -0.081) 2.827 12.849 ( 2.488 1.025 0.085) 2.692 15.016 ( -8.674 -3.258 -2.143) 9.510 15.034 ( -8.756 -4.131 2.091) 9.905 15.779 ( -8.033 3.334 -3.142) 9.248 15.815 ( -9.751 2.634 3.533) 10.700 16.804 ( 20.374 -26.211 2.848) 33.320 16.893 ( 19.856 -28.314 -3.282) 34.737 17.206 ( 1.768 1.249 -1.083) 2.421 17.245 ( 2.828 1.727 0.640) 3.375 17.817 ( -4.422 0.864 -1.964) 4.915 17.842 ( -3.755 -0.593 2.336) 4.462 19.040 ( -20.271 11.427 1.946) 23.351 19.087 ( -18.532 11.861 -2.195) 22.112 19.464 ( 3.869 -9.061 2.733) 10.224 19.611 ( -5.719 -6.022 -2.491) 8.670 19.729 ( 2.623 3.030 0.400) 4.028 19.864 ( 6.054 0.618 -5.010) 7.883 20.140 ( -2.526 2.348 9.928) 10.510 20.232 ( -0.544 3.344 -3.457) 4.840 20.437 ( -14.792 12.206 3.812) 19.553 20.713 ( -26.218 5.769 -7.421) 27.852 21.555 ( 20.093 -4.885 0.760) 20.692 21.759 ( 7.285 -12.455 4.921) 15.245 22.306 ( 4.120 11.943 -19.327) 23.090 22.602 ( 10.748 2.615 23.347) 25.835 23.145 ( -13.301 -7.161 -13.706) 20.398 23.413 ( -4.841 -13.123 7.045) 15.661 23.993 ( -10.395 -7.981 -5.481) 14.206 24.054 ( -9.555 -10.388 4.692) 14.874 24.552 ( -0.691 -5.573 -1.802) 5.898 24.586 ( -0.631 -6.629 1.445) 6.814 ======================= Grid point 139 (24/28) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -3.606 12.687 11.760) 17.671 1.607 ( -9.021 10.114 -11.466) 17.752 2.333 ( 12.989 0.226 -5.258) 14.014 2.425 ( 2.458 -1.189 3.793) 4.673 2.483 ( 5.380 -0.886 -0.628) 5.489 2.541 ( 3.422 -2.869 3.952) 5.963 2.753 ( -0.007 16.466 -4.188) 16.990 2.908 ( -9.619 7.460 -0.248) 12.176 3.094 ( -0.043 4.202 2.481) 4.880 3.140 ( -0.882 4.239 10.410) 11.275 3.156 ( -3.947 5.732 -2.916) 7.545 3.191 ( -4.363 -1.444 -7.228) 8.566 3.380 ( 6.533 3.288 5.849) 9.365 3.482 ( -1.059 -1.725 -4.168) 4.633 3.585 ( -0.051 3.645 0.481) 3.677 3.627 ( -1.481 1.681 -3.901) 4.499 3.866 ( 6.114 6.020 -0.260) 8.585 3.874 ( 5.619 4.440 0.603) 7.187 3.919 ( 2.924 5.105 -1.318) 6.029 3.963 ( 2.461 2.736 0.587) 3.727 3.975 ( 5.496 2.761 1.872) 6.429 3.997 ( 2.269 2.792 -0.624) 3.651 4.041 ( 2.755 1.560 2.106) 3.803 4.052 ( 0.617 1.596 -1.888) 2.548 4.086 ( 0.848 0.391 -0.036) 0.934 4.102 ( 0.892 2.059 -0.755) 2.367 4.135 ( 3.390 3.930 1.379) 5.370 4.169 ( 1.891 2.692 -0.237) 3.299 4.202 ( -2.070 0.531 0.315) 2.161 4.260 ( -0.623 -1.027 1.670) 2.057 4.273 ( 0.092 3.674 -1.152) 3.851 4.344 ( 2.173 1.099 -2.719) 3.651 4.411 ( 1.199 0.516 -0.451) 1.381 4.474 ( -1.306 -0.352 2.599) 2.929 4.502 ( -0.956 5.211 0.812) 5.360 4.534 ( 1.553 2.420 -0.456) 2.911 4.574 ( -0.088 -2.086 -0.873) 2.263 4.624 ( -3.237 -0.981 -1.305) 3.625 4.742 ( 3.762 0.788 -0.958) 3.961 4.795 ( -0.747 -0.970 3.787) 3.980 4.821 ( 6.300 -1.435 -3.524) 7.360 4.884 ( 2.262 -4.420 4.403) 6.636 5.099 ( -3.042 7.440 -0.667) 8.065 5.134 ( -5.022 5.110 -1.325) 7.287 5.272 ( -4.545 13.275 1.295) 14.091 5.275 ( -3.107 11.085 -0.104) 11.513 5.475 ( 1.299 3.878 3.880) 5.638 5.533 ( -2.519 2.420 -4.000) 5.311 5.679 ( 2.740 0.158 2.742) 3.880 5.753 ( -5.062 0.998 -7.984) 9.506 5.953 ( 13.427 -5.099 3.167) 14.708 6.050 ( -0.312 -1.997 0.332) 2.049 6.080 ( 4.539 4.284 -1.372) 6.390 6.158 ( 4.185 -0.157 1.151) 4.343 6.227 ( 4.205 2.912 2.262) 5.592 6.342 ( -7.550 -4.334 -1.285) 8.800 6.385 ( 0.010 2.819 3.504) 4.497 6.448 ( -5.707 -0.917 -3.946) 6.998 6.578 ( 0.822 3.267 -0.175) 3.374 6.643 ( 1.163 -1.175 2.574) 3.060 6.704 ( 8.409 -0.392 -4.613) 9.599 6.813 ( 1.390 3.017 2.258) 4.016 6.904 ( -5.002 0.263 -4.235) 6.559 6.976 ( -4.730 -0.637 5.795) 7.507 7.058 ( 5.126 0.228 -2.459) 5.690 7.116 ( -0.075 -2.942 3.046) 4.235 7.316 ( 6.099 5.578 -1.754) 8.449 7.387 ( 3.868 6.016 0.697) 7.186 7.408 ( -0.393 3.675 -2.440) 4.429 7.460 ( -0.075 1.986 1.973) 2.801 7.730 ( 6.392 2.170 -2.260) 7.119 7.786 ( 4.524 3.844 -0.467) 5.955 7.858 ( 6.152 -4.948 6.739) 10.380 7.935 ( 1.014 -3.205 -4.613) 5.708 8.190 ( 2.814 3.641 -0.657) 4.648 8.233 ( -0.610 1.283 0.078) 1.423 8.387 ( 1.917 -5.475 1.168) 5.918 8.430 ( -1.870 -7.116 -0.267) 7.363 8.500 ( 0.668 -3.722 2.602) 4.590 8.534 ( -2.776 -4.078 -2.676) 5.613 8.871 ( 3.148 -1.645 0.434) 3.578 8.924 ( 1.455 0.691 -0.061) 1.612 8.965 ( -0.002 -3.819 1.496) 4.102 9.030 ( -6.513 -4.408 -2.524) 8.260 9.043 ( 6.324 4.900 -1.734) 8.186 9.075 ( -0.032 2.578 2.057) 3.298 9.204 ( -5.913 -0.694 0.640) 5.988 9.223 ( -5.077 -2.160 -0.679) 5.559 9.562 ( 3.382 -0.365 2.873) 4.452 9.631 ( -2.860 -6.032 -2.639) 7.179 10.071 ( 3.039 -1.239 -2.455) 4.098 10.118 ( 0.958 -2.339 1.822) 3.116 10.187 ( 6.022 0.076 -1.258) 6.152 10.261 ( 11.757 4.903 7.445) 14.755 10.373 ( -10.742 -2.448 -6.478) 12.781 10.461 ( 0.027 1.157 0.089) 1.160 10.509 ( -3.155 -5.058 -1.922) 6.264 10.586 ( -5.434 -7.766 -0.054) 9.479 10.654 ( -3.663 1.293 2.350) 4.540 10.714 ( -5.691 -0.797 1.993) 6.083 10.768 ( 0.579 -2.943 0.038) 3.000 10.796 ( -3.437 -4.473 -0.514) 5.664 11.013 ( 1.828 -5.722 -3.010) 6.719 11.063 ( -2.957 -5.557 2.009) 6.608 11.259 ( -3.425 3.802 0.300) 5.126 11.304 ( -6.462 2.730 -0.075) 7.016 11.563 ( -5.581 -4.065 0.573) 6.928 11.573 ( -6.147 -4.147 -0.650) 7.444 11.985 ( 3.155 -1.806 0.481) 3.667 12.045 ( -1.079 -4.692 -2.685) 5.513 12.132 ( 3.001 -4.025 4.167) 6.525 12.186 ( -0.756 -6.597 -2.038) 6.946 12.880 ( 1.362 -0.807 -0.034) 1.584 12.881 ( 1.267 -0.904 0.033) 1.557 14.886 ( -5.933 3.709 -1.815) 7.228 14.892 ( -6.415 3.297 1.823) 7.440 15.731 ( -1.077 1.125 -4.009) 4.301 15.739 ( -1.948 0.729 4.115) 4.611 16.878 ( 20.969 -30.712 1.620) 37.223 16.916 ( 18.738 -33.769 -2.046) 38.674 17.270 ( 2.546 3.096 -1.214) 4.188 17.304 ( 0.808 1.610 0.987) 2.054 17.676 ( -4.013 -4.743 2.177) 6.583 17.705 ( -4.722 -6.405 -1.579) 8.113 18.869 ( -17.970 23.215 3.272) 29.539 18.894 ( -19.931 21.910 -3.350) 29.808 19.426 ( 3.523 -6.445 -3.222) 8.021 19.474 ( -2.846 -4.150 4.305) 6.622 19.844 ( 4.218 5.606 -5.965) 9.209 19.945 ( -2.203 0.886 3.381) 4.132 20.128 ( 0.654 2.878 4.386) 5.287 20.204 ( -5.692 2.203 -1.223) 6.225 20.380 ( -6.085 11.713 -0.520) 13.210 20.446 ( -13.602 9.975 -1.182) 16.909 21.721 ( 7.017 -6.023 0.762) 9.279 21.740 ( 3.960 -7.112 -0.652) 8.166 22.590 ( 9.727 10.197 -4.324) 14.741 22.785 ( -1.481 -2.723 7.484) 8.101 22.987 ( 6.302 1.404 -3.074) 7.151 23.198 ( -5.437 -11.821 -0.040) 13.012 23.795 ( -4.242 -2.885 -1.744) 5.418 23.823 ( -5.769 -5.326 1.714) 8.037 24.504 ( 2.667 -6.645 -1.398) 7.295 24.518 ( 1.536 -7.414 1.321) 7.686 ======================= Grid point 155 (25/28) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 16.573 5.693 -5.094) 18.249 1.687 ( -3.356 17.199 5.094) 18.249 2.016 ( 0.070 4.875 -11.981) 12.935 2.016 ( 4.187 2.499 11.981) 12.935 2.330 ( 4.951 9.028 -8.285) 13.215 2.330 ( 5.343 8.801 8.285) 13.215 2.759 ( -0.255 10.051 -0.739) 10.082 2.759 ( 8.832 4.805 0.739) 10.082 3.065 ( 7.240 16.681 -8.042) 19.883 3.065 ( 10.826 14.610 8.042) 19.883 3.191 ( 2.740 2.757 -10.625) 11.314 3.191 ( 1.018 3.752 10.625) 11.314 3.398 ( 5.359 2.600 -1.160) 6.068 3.398 ( -0.428 5.941 1.160) 6.068 3.544 ( 4.466 8.360 -0.445) 9.488 3.544 ( 5.007 8.047 0.445) 9.488 3.650 ( 7.064 7.454 -2.366) 10.538 3.650 ( 2.924 9.845 2.366) 10.538 3.711 ( 13.454 15.333 -2.752) 20.584 3.711 ( 6.552 19.318 2.752) 20.584 3.836 ( 2.820 11.674 -2.421) 12.251 3.836 ( 8.700 8.279 2.421) 12.251 3.912 ( 0.706 6.415 -2.182) 6.812 3.912 ( 5.203 3.819 2.182) 6.812 3.938 ( 5.063 5.672 -0.894) 7.655 3.938 ( 2.380 7.221 0.894) 7.655 4.025 ( 0.566 6.142 -4.146) 7.432 4.025 ( 5.036 3.561 4.146) 7.432 4.149 ( 6.614 8.935 -4.739) 12.085 4.149 ( 4.431 10.196 4.739) 12.085 4.311 ( 2.654 2.134 -4.111) 5.338 4.311 ( 0.521 3.366 4.111) 5.338 4.377 ( 2.852 0.195 -0.669) 2.936 4.377 ( -1.257 2.567 0.669) 2.936 4.532 ( -0.912 -1.991 -1.902) 2.901 4.532 ( -1.268 -1.785 1.902) 2.901 4.651 ( 2.061 0.413 -4.388) 4.866 4.651 ( -0.672 1.991 4.388) 4.866 4.705 ( 0.490 2.217 -3.515) 4.184 4.705 ( 1.674 1.533 3.515) 4.184 4.795 ( -0.154 2.074 -3.458) 4.035 4.795 ( 1.873 0.904 3.458) 4.035 5.169 ( 0.214 2.327 -2.988) 3.793 5.169 ( 1.908 1.349 2.988) 3.793 5.267 ( 2.270 8.877 -2.806) 9.583 5.267 ( 6.553 6.404 2.806) 9.583 5.440 ( 6.538 6.680 -2.967) 9.807 5.440 ( 2.516 9.002 2.967) 9.807 5.536 ( 2.342 7.727 -3.020) 8.621 5.536 ( 5.521 5.892 3.020) 8.621 5.809 ( 0.723 1.872 -4.068) 4.536 5.809 ( 1.259 1.562 4.068) 4.536 6.027 ( 3.778 7.009 -4.748) 9.271 6.027 ( 4.181 6.777 4.748) 9.271 6.249 ( 0.772 6.084 -1.516) 6.317 6.249 ( 4.883 3.710 1.516) 6.317 6.444 ( -4.663 -5.129 -4.767) 8.413 6.444 ( -2.111 -6.602 4.767) 8.413 6.582 ( 2.420 -1.247 -3.905) 4.760 6.582 ( -2.290 1.473 3.905) 4.760 6.737 ( -1.030 0.203 -1.298) 1.670 6.737 ( 0.690 -0.790 1.298) 1.670 6.914 ( -2.554 1.643 -1.667) 3.464 6.914 ( 2.700 -1.390 1.667) 3.464 7.090 ( 2.661 3.001 -2.116) 4.535 7.090 ( 1.268 3.805 2.116) 4.535 7.278 ( -0.028 1.451 -1.647) 2.195 7.278 ( 1.271 0.702 1.647) 2.195 7.391 ( 1.909 1.278 -4.777) 5.300 7.391 ( 0.152 2.292 4.777) 5.300 7.534 ( 4.650 5.764 -2.437) 7.796 7.534 ( 2.666 6.909 2.437) 7.796 7.733 ( 4.528 5.423 -4.964) 8.634 7.733 ( 2.432 6.633 4.964) 8.634 8.129 ( -1.273 -1.473 -6.181) 6.481 8.129 ( -0.639 -1.839 6.181) 6.481 8.500 ( 1.289 -3.841 -1.123) 4.205 8.500 ( -3.971 -0.804 1.123) 4.205 8.598 ( -0.635 -5.032 -2.605) 5.702 8.598 ( -4.041 -3.066 2.605) 5.702 8.808 ( 5.680 6.378 -0.776) 8.576 8.808 ( 2.684 8.108 0.776) 8.576 8.885 ( 1.320 0.490 -8.035) 8.157 8.885 ( -0.236 1.388 8.035) 8.157 9.147 ( -0.833 -2.800 -2.170) 3.639 9.147 ( -2.008 -2.122 2.170) 3.639 9.346 ( 0.823 -0.689 -5.612) 5.713 9.346 ( -1.008 0.368 5.612) 5.713 9.658 ( 6.899 -4.817 -8.237) 11.775 9.658 ( -7.621 3.566 8.237) 11.775 10.026 ( -1.677 -7.320 -3.092) 8.121 10.026 ( -5.501 -5.113 3.092) 8.121 10.203 ( -2.729 -5.483 -6.910) 9.234 10.203 ( -3.384 -5.105 6.910) 9.234 10.456 ( 2.213 4.896 -2.758) 6.039 10.456 ( 3.133 4.364 2.758) 6.039 10.737 ( -5.940 -5.277 -4.205) 8.989 10.737 ( -1.600 -7.783 4.205) 8.989 10.823 ( -10.812 -8.294 -10.234) 17.042 10.823 ( -1.776 -13.511 10.234) 17.042 10.966 ( -4.106 -14.594 -2.856) 15.427 10.966 ( -10.586 -10.853 2.856) 15.427 11.203 ( -8.408 -9.896 -2.526) 13.229 11.203 ( -4.366 -12.230 2.526) 13.229 11.463 ( -4.155 -2.936 -3.866) 6.390 11.463 ( -0.465 -5.066 3.866) 6.390 11.841 ( -6.003 -10.058 -1.158) 11.770 11.841 ( -5.709 -10.228 1.158) 11.770 12.044 ( -5.502 -1.777 -4.878) 7.565 12.044 ( 1.212 -5.654 4.878) 7.565 12.189 ( -4.829 -5.151 -1.058) 7.139 12.189 ( -2.046 -6.757 1.058) 7.139 12.829 ( 1.155 2.060 -0.408) 2.396 12.829 ( 1.206 2.030 0.408) 2.396 15.086 ( -3.105 -4.595 -2.878) 6.248 15.086 ( -2.427 -4.987 2.878) 6.248 16.025 ( -0.874 -6.965 -1.569) 7.193 16.025 ( -5.595 -4.240 1.569) 7.193 16.378 ( -1.607 -14.040 -7.937) 16.208 16.378 ( -11.356 -8.412 7.937) 16.208 17.215 ( 1.088 2.862 -0.796) 3.163 17.215 ( 1.934 2.373 0.796) 3.163 17.863 ( -2.294 -2.780 -1.992) 4.118 17.863 ( -1.260 -3.377 1.992) 4.118 19.301 ( -6.898 -1.319 -0.545) 7.044 19.301 ( 2.306 -6.633 0.545) 7.044 19.498 ( 13.107 -0.921 -2.705) 13.415 19.498 ( -7.351 10.891 2.705) 13.415 19.769 ( 2.428 -3.206 -9.147) 9.992 19.769 ( -3.990 0.500 9.147) 9.992 20.215 ( 3.666 1.447 -10.423) 11.143 20.215 ( -0.580 3.898 10.423) 11.143 20.980 ( -20.944 14.716 -5.117) 26.103 20.980 ( 23.216 -10.780 5.117) 26.103 21.335 ( -22.548 8.600 -13.127) 27.471 21.335 ( 18.722 -15.227 13.127) 27.471 22.434 ( -3.862 9.733 -24.308) 26.468 22.434 ( 10.360 1.522 24.308) 26.468 23.306 ( -13.491 -9.255 -10.688) 19.542 23.306 ( -1.269 -16.311 10.688) 19.542 24.068 ( -8.228 -10.660 -5.422) 14.517 24.068 ( -5.118 -12.455 5.422) 14.517 24.535 ( -4.722 -6.128 -1.668) 7.914 24.535 ( -2.946 -7.153 1.668) 7.914 ======================= Grid point 157 (26/28) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -5.267 17.063 4.393) 18.390 1.911 ( -10.557 13.087 -3.709) 17.218 2.072 ( 16.790 2.594 -2.709) 17.203 2.246 ( 14.305 -4.267 1.306) 14.985 2.427 ( 0.513 0.849 -2.720) 2.895 2.458 ( 3.198 -0.559 4.073) 5.209 2.902 ( 2.392 14.584 -2.059) 14.922 2.987 ( 7.773 7.235 -0.419) 10.627 3.197 ( -3.001 6.024 7.351) 9.967 3.225 ( -0.675 1.376 -9.411) 9.535 3.240 ( -3.428 6.069 1.243) 7.080 3.324 ( 3.078 5.357 10.369) 12.070 3.349 ( -4.262 5.176 0.203) 6.708 3.458 ( 2.437 -2.068 -6.849) 7.558 3.604 ( -0.376 1.949 -5.293) 5.653 3.648 ( 2.215 1.198 3.161) 4.042 3.835 ( 4.084 8.150 -0.148) 9.118 3.874 ( 7.252 9.388 0.428) 11.870 3.926 ( -1.278 6.978 0.888) 7.150 3.966 ( 2.710 6.879 1.029) 7.465 3.976 ( 0.182 5.349 -0.831) 5.417 3.997 ( 2.029 3.748 -0.934) 4.364 4.015 ( 3.722 7.044 0.851) 8.013 4.038 ( 3.421 2.341 0.109) 4.147 4.049 ( 5.870 3.673 0.306) 6.931 4.078 ( 7.525 5.343 -0.367) 9.236 4.109 ( 2.280 3.757 -1.716) 4.718 4.129 ( 4.070 2.791 1.781) 5.247 4.233 ( -0.019 1.836 1.923) 2.659 4.250 ( -0.598 0.540 -1.237) 1.476 4.329 ( -1.687 1.145 -4.313) 4.771 4.357 ( 0.870 1.694 2.401) 3.064 4.421 ( 0.235 3.972 0.844) 4.068 4.461 ( 3.901 3.074 -0.627) 5.006 4.506 ( 1.045 1.677 -0.725) 2.105 4.544 ( 1.854 -2.265 2.603) 3.917 4.630 ( -4.466 4.333 1.958) 6.523 4.671 ( -0.213 -1.169 -5.022) 5.161 4.679 ( -0.573 2.215 -3.190) 3.926 4.760 ( 2.120 0.086 1.653) 2.690 4.798 ( -0.893 0.102 1.098) 1.419 4.834 ( 1.472 -1.096 4.583) 4.937 5.171 ( -0.145 0.966 -2.505) 2.688 5.217 ( 1.866 0.619 -0.641) 2.067 5.384 ( 0.044 10.697 0.979) 10.742 5.466 ( 2.122 7.216 1.503) 7.670 5.544 ( -2.174 13.572 -0.200) 13.746 5.600 ( 0.438 5.136 -1.553) 5.384 5.651 ( 1.914 3.234 1.005) 3.890 5.704 ( 9.026 0.106 1.795) 9.203 5.832 ( -1.256 2.790 -6.098) 6.823 5.929 ( 7.727 -1.064 1.680) 7.978 6.118 ( 0.834 4.743 3.249) 5.809 6.122 ( 0.662 5.007 -1.181) 5.186 6.244 ( -1.613 4.047 -0.318) 4.369 6.361 ( 6.303 0.688 -1.345) 6.482 6.421 ( 2.126 4.352 2.136) 5.293 6.477 ( 8.254 -2.832 3.329) 9.340 6.543 ( -0.877 0.194 2.566) 2.718 6.586 ( -0.306 -1.947 -2.664) 3.314 6.651 ( -8.685 4.388 -5.639) 11.247 6.833 ( 2.443 4.227 -4.712) 6.786 6.921 ( -0.089 -6.447 0.058) 6.448 6.967 ( 5.688 -2.357 4.379) 7.555 7.079 ( -4.661 4.250 8.050) 10.227 7.160 ( -0.758 1.010 -1.348) 1.848 7.238 ( 2.908 2.098 -2.177) 4.195 7.292 ( 3.449 -2.037 -4.068) 5.709 7.479 ( 0.829 9.472 2.286) 9.779 7.514 ( 2.603 8.138 1.022) 8.605 7.634 ( 5.609 0.726 -1.463) 5.842 7.687 ( 8.449 -0.025 -0.152) 8.450 7.820 ( -1.869 4.375 -0.918) 4.845 7.879 ( 4.020 3.032 0.122) 5.036 8.164 ( 4.628 3.085 3.635) 6.644 8.179 ( 4.875 3.606 -3.139) 6.828 8.341 ( -5.505 -12.065 0.426) 13.268 8.369 ( -3.636 -13.056 -0.345) 13.557 8.492 ( -3.213 -1.159 2.634) 4.314 8.534 ( -0.912 -3.647 -2.763) 4.665 8.814 ( -2.839 -6.209 2.187) 7.169 8.855 ( 0.149 -7.819 -1.412) 7.947 8.958 ( 3.739 8.598 0.145) 9.377 8.995 ( 5.158 5.220 -0.870) 7.390 9.082 ( -3.060 -2.023 -0.804) 3.755 9.103 ( -0.882 -1.169 0.506) 1.549 9.277 ( -4.428 -1.174 1.762) 4.908 9.300 ( -3.664 -3.285 -1.696) 5.205 9.550 ( -4.308 -3.364 2.417) 5.976 9.603 ( -2.940 -9.577 -2.333) 10.286 10.026 ( 2.499 3.888 -2.668) 5.337 10.078 ( 6.987 3.897 1.617) 8.162 10.099 ( 0.190 -0.322 0.644) 0.744 10.141 ( 2.109 -3.811 2.803) 5.180 10.487 ( -2.457 -0.982 0.558) 2.704 10.504 ( -3.046 -5.535 -1.243) 6.439 10.546 ( -8.649 -1.820 -8.107) 11.994 10.605 ( -5.566 -6.431 -0.470) 8.518 10.682 ( -0.906 -5.961 5.642) 8.257 10.711 ( 1.695 -4.041 4.175) 6.052 10.736 ( -3.256 -1.134 0.006) 3.448 10.806 ( -2.302 -10.019 -0.799) 10.311 10.984 ( -5.147 -3.266 -4.510) 7.582 11.046 ( -1.524 -6.827 2.867) 7.560 11.371 ( -4.714 1.638 -2.371) 5.525 11.407 ( -2.438 -0.176 2.425) 3.443 11.632 ( -7.201 -6.854 0.326) 9.947 11.640 ( -6.512 -6.968 -0.430) 9.547 11.942 ( -2.304 -2.526 -1.857) 3.891 12.013 ( 1.145 -4.784 2.858) 5.690 12.037 ( -2.830 -7.398 -0.524) 7.938 12.102 ( 0.426 -9.225 -0.624) 9.256 12.851 ( 0.754 -0.476 -0.005) 0.891 12.852 ( 0.778 -0.570 0.005) 0.965 15.036 ( -3.581 5.014 -1.003) 6.242 15.042 ( -3.385 4.583 0.991) 5.783 15.828 ( -9.875 1.124 -1.672) 10.078 15.848 ( -10.607 0.290 1.815) 10.765 16.263 ( 13.036 -24.985 2.970) 28.338 16.297 ( 12.911 -27.231 -3.216) 30.308 17.275 ( 1.686 4.672 -0.902) 5.049 17.295 ( 2.938 3.341 0.794) 4.519 17.701 ( -6.299 -8.842 1.531) 10.964 17.713 ( -5.281 -9.359 -1.245) 10.818 19.123 ( -5.904 -4.486 -0.051) 7.415 19.172 ( -4.190 -10.271 -0.139) 11.093 19.537 ( -7.424 19.814 0.727) 21.172 19.659 ( -7.358 10.383 0.636) 12.742 19.785 ( 7.534 2.091 -2.998) 8.374 19.852 ( 9.471 -0.849 0.206) 9.511 20.214 ( -3.690 3.451 7.417) 8.974 20.269 ( -0.070 -0.014 -5.094) 5.094 20.778 ( -18.385 19.527 -1.670) 26.872 20.909 ( -20.860 11.857 0.755) 24.007 21.405 ( 18.870 -7.497 -1.274) 20.345 21.487 ( 13.903 -12.060 1.567) 18.472 22.576 ( 4.152 11.306 -8.323) 14.640 22.670 ( 9.701 2.930 10.823) 14.827 23.015 ( -8.697 -6.026 -5.591) 11.967 23.120 ( -2.209 -14.438 3.030) 14.917 23.863 ( -5.757 -3.534 -1.506) 6.922 23.876 ( -5.302 -5.068 1.464) 7.479 24.388 ( -1.428 -10.265 -0.648) 10.384 24.402 ( -0.838 -11.165 0.599) 11.212 ======================= Grid point 159 (27/28) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -9.324 13.938 -12.628) 20.992 1.851 ( -7.409 15.044 12.628) 20.992 2.339 ( -2.894 -6.908 -0.021) 7.490 2.339 ( 7.430 -0.948 0.021) 7.490 2.423 ( 4.666 -5.417 -5.056) 8.757 2.423 ( 2.359 -6.749 5.056) 8.757 3.094 ( -11.504 6.232 2.429) 13.307 3.094 ( 0.355 13.078 -2.429) 13.307 3.159 ( -6.304 -1.215 -4.873) 8.060 3.159 ( 4.205 4.852 4.873) 8.060 3.269 ( -5.868 4.513 -6.084) 9.582 3.269 ( -0.975 7.338 6.084) 9.582 3.438 ( -3.587 -0.845 -7.536) 8.388 3.438 ( 2.525 2.683 7.536) 8.388 3.642 ( 1.926 0.932 -6.488) 6.831 3.642 ( -1.770 -1.202 6.488) 6.831 3.957 ( 0.236 3.335 -4.439) 5.558 3.957 ( -3.006 1.463 4.439) 5.558 3.977 ( -2.817 2.521 -1.522) 4.075 3.977 ( -0.775 3.700 1.522) 4.075 4.022 ( -1.394 0.606 -0.256) 1.541 4.022 ( 0.172 1.510 0.256) 1.541 4.079 ( -0.650 0.725 -0.331) 1.028 4.079 ( -0.303 0.925 0.331) 1.028 4.128 ( -1.500 0.336 -0.947) 1.806 4.128 ( 0.459 1.467 0.947) 1.806 4.200 ( -2.044 -2.282 -0.015) 3.064 4.200 ( 2.998 0.629 0.015) 3.064 4.238 ( -2.211 1.312 -2.512) 3.594 4.238 ( -0.031 2.570 2.512) 3.594 4.357 ( -5.491 2.490 1.029) 6.116 4.357 ( 0.589 6.000 -1.029) 6.116 4.448 ( 0.204 0.848 -2.059) 2.237 4.448 ( -0.836 0.248 2.059) 2.237 4.557 ( 0.251 -0.279 -1.078) 1.142 4.557 ( 0.116 -0.357 1.078) 1.142 4.623 ( -3.248 1.947 -3.394) 5.085 4.623 ( -0.062 3.786 3.394) 5.085 4.751 ( 0.192 -0.618 -1.305) 1.457 4.751 ( 0.439 -0.475 1.305) 1.457 4.812 ( 1.082 -1.239 -3.624) 3.980 4.812 ( 0.532 -1.557 3.624) 3.980 5.202 ( -0.952 -0.695 -4.356) 4.512 5.202 ( 1.078 0.477 4.356) 4.512 5.477 ( -5.236 4.781 -4.018) 8.150 5.477 ( -1.523 6.925 4.018) 8.150 5.622 ( -3.849 4.217 -0.223) 5.714 5.622 ( -1.727 5.442 0.223) 5.714 5.694 ( -3.861 1.430 0.315) 4.129 5.694 ( 0.692 4.058 -0.315) 4.129 5.928 ( 2.006 -3.043 -3.552) 5.089 5.928 ( 1.632 -3.258 3.552) 5.089 6.167 ( -0.857 2.920 -2.338) 3.837 6.167 ( -2.100 2.202 2.338) 3.837 6.335 ( -7.708 3.442 -0.836) 8.483 6.335 ( 0.873 8.396 0.836) 8.483 6.503 ( -6.111 4.107 -3.138) 8.004 6.503 ( -0.502 7.346 3.138) 8.004 6.595 ( -0.213 -5.023 -3.636) 6.205 6.595 ( 4.456 -2.327 3.636) 6.205 6.691 ( -6.091 -9.171 0.854) 11.043 6.691 ( 10.988 0.690 -0.854) 11.043 6.999 ( 4.313 -1.138 -2.453) 5.091 6.999 ( -1.171 -4.305 2.453) 5.091 7.033 ( -2.477 3.958 -4.827) 6.716 7.033 ( -2.189 4.124 4.827) 6.716 7.372 ( -0.903 -5.109 -7.001) 8.714 7.372 ( 4.876 -1.772 7.001) 8.714 7.566 ( -6.539 6.102 -1.687) 9.102 7.566 ( -2.015 8.714 1.687) 9.102 7.741 ( -0.271 -2.878 -4.375) 5.244 7.741 ( 2.628 -1.204 4.375) 5.244 7.859 ( -4.627 -4.627 -0.865) 6.600 7.859 ( 6.321 1.693 0.865) 6.600 8.165 ( 3.079 -9.830 -2.587) 10.621 8.165 ( 6.974 -7.581 2.587) 10.621 8.309 ( -2.465 1.114 -0.353) 2.728 8.309 ( 0.268 2.692 0.353) 2.728 8.486 ( -1.261 -1.723 -4.461) 4.946 8.486 ( 2.123 0.230 4.461) 4.946 8.761 ( 4.161 -9.568 -0.385) 10.440 8.761 ( 6.205 -8.387 0.385) 10.440 9.007 ( -2.123 2.240 -1.270) 3.337 9.007 ( -0.879 2.958 1.270) 3.337 9.148 ( 0.118 2.184 -1.343) 2.567 9.148 ( -1.951 0.990 1.343) 2.567 9.192 ( -2.928 0.051 -2.021) 3.558 9.192 ( 1.420 2.561 2.021) 3.558 9.500 ( 2.147 -5.509 -2.506) 6.422 9.500 ( 3.697 -4.614 2.506) 6.422 10.070 ( 0.670 0.298 -7.190) 7.227 10.070 ( -0.593 -0.432 7.190) 7.227 10.237 ( -6.585 -5.542 0.761) 8.641 10.237 ( 8.092 2.932 -0.761) 8.641 10.377 ( -6.566 -7.050 -2.526) 9.959 10.377 ( 9.388 2.161 2.526) 9.959 10.499 ( -3.013 0.459 -1.429) 3.366 10.499 ( 1.109 2.839 1.429) 3.366 10.658 ( -0.907 -4.170 -1.784) 4.625 10.658 ( 4.065 -1.300 1.784) 4.625 10.722 ( 1.820 -3.798 -5.634) 7.034 10.722 ( 2.379 -3.475 5.634) 7.034 10.988 ( -2.779 -0.753 1.233) 3.132 10.988 ( 2.041 2.030 -1.233) 3.132 11.368 ( -4.716 3.279 -0.170) 5.746 11.368 ( -0.482 5.724 0.170) 5.746 11.516 ( -0.389 -1.340 -1.091) 1.771 11.516 ( 1.355 -0.333 1.091) 1.771 11.935 ( 0.138 -4.874 -1.229) 5.028 11.935 ( 4.152 -2.556 1.229) 5.028 12.031 ( 1.943 -7.883 -2.400) 8.466 12.031 ( 5.855 -5.624 2.400) 8.466 12.854 ( 0.788 -1.374 -0.302) 1.612 12.854 ( 0.796 -1.370 0.302) 1.612 15.035 ( -5.545 9.893 -1.364) 11.423 15.035 ( -5.795 9.748 1.364) 11.423 15.750 ( -0.328 1.259 -4.214) 4.410 15.750 ( -0.926 0.913 4.214) 4.410 16.259 ( 15.465 -28.163 -2.228) 32.207 16.259 ( 16.658 -27.475 2.228) 32.207 17.344 ( -1.375 3.010 -1.962) 3.847 17.344 ( -1.919 2.696 1.962) 3.847 17.583 ( 1.992 -4.605 -5.698) 7.592 17.583 ( 2.992 -4.027 5.698) 7.592 19.057 ( 0.582 -3.755 -0.047) 3.800 19.057 ( 2.961 -2.381 0.047) 3.800 19.596 ( -7.878 13.882 -6.638) 17.287 19.596 ( -8.083 13.764 6.638) 17.287 19.935 ( -1.230 2.315 -4.400) 5.122 19.935 ( -1.390 2.222 4.400) 5.122 20.211 ( -3.047 -0.151 -6.867) 7.514 20.211 ( 1.655 2.563 6.867) 7.514 20.750 ( -13.387 20.205 -1.602) 24.290 20.750 ( -10.805 21.696 1.602) 24.290 21.555 ( 5.878 -11.394 -1.987) 12.974 21.555 ( 6.929 -10.788 1.987) 12.974 22.722 ( 0.846 -0.696 -5.452) 5.561 22.722 ( 0.180 -1.081 5.452) 5.561 22.964 ( 0.659 -7.694 -2.141) 8.013 22.964 ( 6.333 -4.418 2.141) 8.013 23.801 ( -2.402 3.821 -0.158) 4.517 23.801 ( -2.108 3.991 0.158) 4.517 24.321 ( 6.292 -10.847 -0.861) 12.570 24.321 ( 6.248 -10.873 0.861) 12.570 ======================= Grid point 179 (28/28) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 7.037 7.508 -6.340) 12.086 2.117 ( 2.983 9.848 6.340) 12.086 2.171 ( 5.606 2.436 -10.684) 12.309 2.171 ( -0.693 6.073 10.684) 12.309 2.366 ( -5.493 -7.085 -4.739) 10.140 2.366 ( -3.389 -8.299 4.739) 10.140 3.129 ( 2.898 6.930 -4.805) 8.917 3.129 ( 4.552 5.975 4.805) 8.917 3.232 ( -2.155 -1.812 -5.950) 6.583 3.232 ( -0.492 -2.773 5.950) 6.583 3.344 ( 4.007 -0.433 -1.683) 4.368 3.344 ( -2.378 3.254 1.683) 4.368 3.475 ( 5.913 4.036 -11.816) 13.815 3.475 ( 0.539 7.138 11.816) 13.815 3.614 ( -3.139 -1.955 -8.625) 9.385 3.614 ( -0.123 -3.696 8.625) 9.385 3.985 ( 1.006 4.480 -3.022) 5.497 3.985 ( 3.377 3.111 3.022) 5.497 4.023 ( 1.981 1.538 -2.335) 3.426 4.023 ( 0.341 2.484 2.335) 3.426 4.052 ( -0.325 0.059 -0.526) 0.622 4.052 ( 0.214 -0.252 0.526) 0.621 4.076 ( 2.425 2.594 -2.256) 4.207 4.076 ( 1.034 3.397 2.256) 4.207 4.138 ( -0.917 1.350 -3.516) 3.877 4.138 ( 1.628 -0.119 3.516) 3.877 4.160 ( -0.335 -0.584 -3.504) 3.568 4.160 ( -0.338 -0.582 3.504) 3.568 4.271 ( 2.211 2.917 -3.237) 4.887 4.271 ( 1.421 3.373 3.237) 4.887 4.410 ( 3.112 4.626 -3.270) 6.463 4.410 ( 2.450 5.008 3.270) 6.463 4.490 ( -1.746 -0.943 -2.908) 3.521 4.490 ( 0.056 -1.984 2.908) 3.521 4.526 ( 1.702 1.277 -1.650) 2.692 4.526 ( 0.255 2.112 1.650) 2.692 4.662 ( 0.468 0.842 -6.059) 6.136 4.662 ( 0.495 0.826 6.059) 6.136 4.754 ( 0.527 0.978 -4.403) 4.542 4.754 ( 0.584 0.946 4.403) 4.542 4.787 ( -2.372 -2.047 -3.896) 5.000 4.787 ( -0.587 -3.077 3.896) 5.000 5.164 ( -1.478 -2.001 -7.622) 8.018 5.164 ( -0.994 -2.280 7.622) 8.018 5.552 ( 3.165 3.190 -4.612) 6.440 5.552 ( 1.180 4.336 4.612) 6.440 5.618 ( -1.557 -0.712 -3.033) 3.483 5.618 ( 0.162 -1.704 3.033) 3.483 5.798 ( 2.458 6.076 -2.129) 6.891 5.798 ( 4.033 5.166 2.129) 6.891 5.883 ( 1.090 -1.699 -1.787) 2.696 5.883 ( -2.016 0.095 1.787) 2.696 6.254 ( 4.445 6.098 -2.314) 7.893 6.254 ( 3.059 6.899 2.314) 7.893 6.361 ( 1.776 3.446 -2.366) 4.541 6.361 ( 2.096 3.261 2.366) 4.541 6.480 ( -1.659 -4.098 -1.210) 4.584 6.480 ( -2.720 -3.486 1.210) 4.584 6.571 ( 2.665 4.322 -2.155) 5.516 6.571 ( 2.411 4.469 2.155) 5.516 6.802 ( -7.034 4.233 -3.985) 9.126 6.802 ( 7.183 -3.975 3.985) 9.126 6.862 ( -6.008 6.765 -2.540) 9.397 6.862 ( 8.863 -1.820 2.540) 9.397 7.070 ( -1.025 -11.420 -6.492) 13.176 7.070 ( -9.377 -6.598 6.492) 13.176 7.378 ( 4.292 9.966 -3.591) 11.430 7.378 ( 6.485 8.700 3.591) 11.430 7.589 ( 0.952 -5.181 -3.149) 6.137 7.589 ( -4.963 -1.766 3.149) 6.137 7.712 ( 7.811 8.344 -1.739) 11.561 7.712 ( 3.321 10.937 1.739) 11.561 7.896 ( -5.041 2.361 -4.800) 7.350 7.896 ( 4.565 -3.185 4.800) 7.350 8.028 ( -7.431 -14.689 -1.309) 16.513 8.028 ( -9.005 -13.780 1.309) 16.513 8.353 ( 5.747 10.612 -1.179) 12.125 8.353 ( 6.316 10.283 1.179) 12.125 8.482 ( 0.562 -1.647 -4.120) 4.472 8.482 ( -1.707 -0.337 4.120) 4.472 8.640 ( -6.178 -10.410 -1.636) 12.215 8.640 ( -5.926 -10.556 1.636) 12.215 9.045 ( -0.372 -0.683 -2.633) 2.746 9.045 ( -0.405 -0.664 2.633) 2.746 9.135 ( 2.073 6.476 -4.227) 8.006 9.135 ( 4.572 5.033 4.227) 8.006 9.234 ( -1.355 -3.456 -4.081) 5.517 9.234 ( -2.316 -2.902 4.081) 5.517 9.439 ( -2.716 -4.853 -1.783) 5.840 9.439 ( -2.845 -4.779 1.783) 5.840 10.083 ( -0.065 -0.249 -12.186) 12.188 10.083 ( -0.184 -0.181 12.186) 12.188 10.195 ( 1.551 8.287 -0.919) 8.481 10.195 ( 6.401 5.487 0.919) 8.481 10.361 ( -2.010 -8.764 -1.445) 9.106 10.361 ( -6.585 -6.122 1.445) 9.106 10.549 ( 3.562 -0.285 -2.428) 4.320 10.549 ( -2.028 2.942 2.428) 4.320 10.609 ( -4.094 -1.001 -3.196) 5.289 10.609 ( 1.180 -4.046 3.196) 5.289 10.668 ( -1.936 -6.209 -4.445) 7.878 10.668 ( -4.409 -4.781 4.445) 7.878 11.005 ( 0.383 2.325 -0.790) 2.485 11.005 ( 1.822 1.495 0.790) 2.485 11.422 ( 0.520 3.198 -1.128) 3.431 11.422 ( 2.509 2.049 1.128) 3.431 11.517 ( -2.174 -5.041 -0.941) 5.570 11.517 ( -3.279 -4.403 0.941) 5.570 11.902 ( -3.229 -1.027 -1.222) 3.603 11.902 ( 0.725 -3.310 1.222) 3.603 11.936 ( -0.747 -5.461 -0.704) 5.556 11.936 ( -4.355 -3.378 0.704) 5.556 12.838 ( -0.283 -0.493 -0.326) 0.655 12.838 ( -0.285 -0.491 0.326) 0.655 15.179 ( 3.814 6.763 -0.773) 7.803 15.179 ( 3.950 6.685 0.773) 7.803 15.828 ( -2.796 -2.896 -2.396) 4.685 15.828 ( -1.110 -3.869 2.396) 4.685 15.863 ( -4.327 -11.570 -3.474) 12.831 15.863 ( -7.856 -9.532 3.474) 12.831 17.381 ( 2.729 5.187 -3.123) 6.641 17.381 ( 3.128 4.957 3.123) 6.641 17.533 ( -3.937 -7.241 -4.752) 9.513 17.533 ( -4.302 -7.030 4.752) 9.513 19.007 ( -2.427 -4.310 -3.148) 5.863 19.007 ( -2.519 -4.257 3.148) 5.863 19.730 ( 0.034 -0.615 -2.316) 2.397 19.730 ( -0.549 -0.278 2.316) 2.397 19.987 ( 8.349 11.826 -2.107) 14.628 19.987 ( 6.067 13.143 2.107) 14.628 20.216 ( -1.875 -5.101 -4.651) 7.153 20.216 ( -3.480 -4.174 4.651) 7.153 21.113 ( 2.186 8.856 -2.770) 9.533 21.113 ( 6.577 6.321 2.770) 9.533 21.319 ( -1.207 -1.728 -2.578) 3.330 21.319 ( -0.893 -1.909 2.578) 3.330 22.687 ( -0.623 -0.569 -2.636) 2.768 22.687 ( -0.181 -0.824 2.636) 2.768 22.905 ( -2.124 -4.235 -0.363) 4.752 22.905 ( -2.606 -3.957 0.363) 4.752 23.894 ( 3.522 5.972 -0.166) 6.935 23.894 ( 3.411 6.036 0.166) 6.935 24.159 ( -6.470 -11.058 -0.430) 12.819 24.159 ( -6.342 -11.132 0.430) 12.819 =================== 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 3/28800 10.0 143.689 143.689 150.068 -0.000 0.000 -0.000 3/28800 20.0 18.099 18.099 25.133 -0.000 0.000 -0.000 3/28800 30.0 7.768 7.768 9.197 -0.000 0.000 -0.000 3/28800 40.0 4.909 4.909 5.023 -0.000 0.000 -0.000 3/28800 50.0 3.620 3.620 3.334 -0.000 0.000 -0.000 3/28800 60.0 2.880 2.880 2.468 -0.000 0.000 -0.000 3/28800 70.0 2.397 2.397 1.956 -0.000 0.000 -0.000 3/28800 80.0 2.058 2.058 1.622 -0.000 0.000 -0.000 3/28800 90.0 1.808 1.808 1.389 -0.000 0.000 -0.000 3/28800 100.0 1.617 1.617 1.218 -0.000 0.000 -0.000 3/28800 110.0 1.467 1.467 1.087 -0.000 0.000 -0.000 3/28800 120.0 1.347 1.347 0.984 -0.000 0.000 -0.000 3/28800 130.0 1.248 1.248 0.901 -0.000 0.000 -0.000 3/28800 140.0 1.166 1.166 0.832 -0.000 0.000 -0.000 3/28800 150.0 1.096 1.096 0.775 -0.000 0.000 -0.000 3/28800 160.0 1.036 1.036 0.725 -0.000 0.000 -0.000 3/28800 170.0 0.984 0.984 0.683 -0.000 0.000 -0.000 3/28800 180.0 0.939 0.939 0.646 -0.000 0.000 -0.000 3/28800 190.0 0.898 0.898 0.614 -0.000 0.000 -0.000 3/28800 200.0 0.862 0.862 0.585 -0.000 0.000 -0.000 3/28800 210.0 0.830 0.830 0.559 -0.000 0.000 -0.000 3/28800 220.0 0.800 0.800 0.536 -0.000 0.000 -0.000 3/28800 230.0 0.773 0.773 0.515 -0.000 0.000 -0.000 3/28800 240.0 0.748 0.748 0.496 -0.000 0.000 -0.000 3/28800 250.0 0.724 0.724 0.478 -0.000 0.000 -0.000 3/28800 260.0 0.703 0.703 0.462 -0.000 0.000 -0.000 3/28800 270.0 0.683 0.683 0.447 -0.000 0.000 -0.000 3/28800 280.0 0.664 0.664 0.433 -0.000 0.000 -0.000 3/28800 290.0 0.646 0.646 0.420 -0.000 0.000 -0.000 3/28800 300.0 0.629 0.629 0.408 -0.000 0.000 -0.000 3/28800 310.0 0.613 0.613 0.396 -0.000 0.000 -0.000 3/28800 320.0 0.598 0.598 0.386 -0.000 0.000 -0.000 3/28800 330.0 0.584 0.584 0.376 -0.000 0.000 -0.000 3/28800 340.0 0.570 0.570 0.366 -0.000 0.000 -0.000 3/28800 350.0 0.557 0.557 0.357 -0.000 0.000 -0.000 3/28800 360.0 0.544 0.544 0.348 -0.000 0.000 -0.000 3/28800 370.0 0.533 0.533 0.340 -0.000 0.000 -0.000 3/28800 380.0 0.521 0.521 0.332 -0.000 0.000 -0.000 3/28800 390.0 0.510 0.510 0.325 -0.000 0.000 -0.000 3/28800 400.0 0.500 0.500 0.318 -0.000 0.000 -0.000 3/28800 410.0 0.490 0.490 0.311 -0.000 0.000 -0.000 3/28800 420.0 0.480 0.480 0.304 -0.000 0.000 -0.000 3/28800 430.0 0.471 0.471 0.298 -0.000 0.000 -0.000 3/28800 440.0 0.462 0.462 0.292 -0.000 0.000 -0.000 3/28800 450.0 0.453 0.453 0.286 -0.000 0.000 -0.000 3/28800 460.0 0.444 0.444 0.281 -0.000 0.000 -0.000 3/28800 470.0 0.436 0.436 0.275 -0.000 0.000 -0.000 3/28800 480.0 0.429 0.429 0.270 -0.000 0.000 -0.000 3/28800 490.0 0.421 0.421 0.265 -0.000 0.000 -0.000 3/28800 500.0 0.414 0.414 0.261 -0.000 0.000 -0.000 3/28800 510.0 0.407 0.407 0.256 -0.000 0.000 -0.000 3/28800 520.0 0.400 0.400 0.251 -0.000 0.000 -0.000 3/28800 530.0 0.393 0.393 0.247 -0.000 0.000 -0.000 3/28800 540.0 0.387 0.387 0.243 -0.000 0.000 -0.000 3/28800 550.0 0.381 0.381 0.239 -0.000 0.000 -0.000 3/28800 560.0 0.375 0.375 0.235 -0.000 0.000 -0.000 3/28800 570.0 0.369 0.369 0.231 -0.000 0.000 -0.000 3/28800 580.0 0.363 0.363 0.228 -0.000 0.000 -0.000 3/28800 590.0 0.358 0.358 0.224 -0.000 0.000 -0.000 3/28800 600.0 0.352 0.352 0.221 -0.000 0.000 -0.000 3/28800 610.0 0.347 0.347 0.217 -0.000 0.000 -0.000 3/28800 620.0 0.342 0.342 0.214 -0.000 0.000 -0.000 3/28800 630.0 0.337 0.337 0.211 -0.000 0.000 -0.000 3/28800 640.0 0.332 0.332 0.208 -0.000 0.000 -0.000 3/28800 650.0 0.328 0.328 0.205 -0.000 0.000 -0.000 3/28800 660.0 0.323 0.323 0.202 -0.000 0.000 -0.000 3/28800 670.0 0.319 0.319 0.199 -0.000 0.000 -0.000 3/28800 680.0 0.314 0.314 0.196 -0.000 0.000 -0.000 3/28800 690.0 0.310 0.310 0.194 -0.000 0.000 -0.000 3/28800 700.0 0.306 0.306 0.191 -0.000 0.000 -0.000 3/28800 710.0 0.302 0.302 0.189 -0.000 0.000 -0.000 3/28800 720.0 0.298 0.298 0.186 -0.000 0.000 -0.000 3/28800 730.0 0.295 0.295 0.184 -0.000 0.000 -0.000 3/28800 740.0 0.291 0.291 0.181 -0.000 0.000 -0.000 3/28800 750.0 0.287 0.287 0.179 -0.000 0.000 -0.000 3/28800 760.0 0.284 0.284 0.177 -0.000 0.000 -0.000 3/28800 770.0 0.280 0.280 0.175 -0.000 0.000 -0.000 3/28800 780.0 0.277 0.277 0.173 -0.000 0.000 -0.000 3/28800 790.0 0.274 0.274 0.171 -0.000 0.000 -0.000 3/28800 800.0 0.270 0.270 0.169 -0.000 0.000 -0.000 3/28800 810.0 0.267 0.267 0.167 -0.000 0.000 -0.000 3/28800 820.0 0.264 0.264 0.165 -0.000 0.000 -0.000 3/28800 830.0 0.261 0.261 0.163 -0.000 0.000 -0.000 3/28800 840.0 0.258 0.258 0.161 -0.000 0.000 -0.000 3/28800 850.0 0.255 0.255 0.159 -0.000 0.000 -0.000 3/28800 860.0 0.253 0.253 0.157 -0.000 0.000 -0.000 3/28800 870.0 0.250 0.250 0.156 -0.000 0.000 -0.000 3/28800 880.0 0.247 0.247 0.154 -0.000 0.000 -0.000 3/28800 890.0 0.245 0.245 0.152 -0.000 0.000 -0.000 3/28800 900.0 0.242 0.242 0.151 -0.000 0.000 -0.000 3/28800 910.0 0.240 0.240 0.149 -0.000 0.000 -0.000 3/28800 920.0 0.237 0.237 0.148 -0.000 0.000 -0.000 3/28800 930.0 0.235 0.235 0.146 -0.000 0.000 -0.000 3/28800 940.0 0.232 0.232 0.144 -0.000 0.000 -0.000 3/28800 950.0 0.230 0.230 0.143 -0.000 0.000 -0.000 3/28800 960.0 0.228 0.228 0.142 -0.000 0.000 -0.000 3/28800 970.0 0.225 0.225 0.140 -0.000 0.000 -0.000 3/28800 980.0 0.223 0.223 0.139 -0.000 0.000 -0.000 3/28800 990.0 0.221 0.221 0.137 -0.000 0.000 -0.000 3/28800 1000.0 0.219 0.219 0.136 -0.000 0.000 -0.000 3/28800 Thermal conductivity related properties were written into "kappa-m10102.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:38:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|