----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:36:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.757826266939212 0.000000000000000 0.000000000000000 b -3.378913133469606 5.852449221531116 0.000000000000000 c 0.000000000000000 0.000000000000000 9.930515540000000 Atomic positions (fractional): *1 O 0.98684166724209 0.74093510718360 0.38618782630742 15.999 2 O 0.98684166724209 0.24590656005849 0.61381217369258 15.999 3 O 0.75409343994151 0.01315833275791 0.38618782630742 15.999 4 O 0.25906489281640 0.24590656005849 0.38618782630742 15.999 5 O 0.75409343994151 0.01315833275791 0.11381217369258 15.999 6 O 0.25906489281640 0.24590656005849 0.11381217369258 15.999 7 O 0.98684166724209 0.74093510718360 0.11381217369258 15.999 8 O 0.75409343994151 0.74093510718360 0.88618782630742 15.999 9 O 0.25906489281640 0.01315833275791 0.88618782630742 15.999 10 O 0.25906489281640 0.01315833275791 0.61381217369258 15.999 *11 O 0.38924630184709 0.47165516225792 0.75000000000000 15.999 12 O 0.52834483774208 0.91759113958917 0.75000000000000 15.999 13 O 0.08240886041083 0.61075369815291 0.75000000000000 15.999 14 O 0.38924630184709 0.91759113958917 0.25000000000000 15.999 15 O 0.08240886041083 0.47165516225792 0.25000000000000 15.999 16 O 0.52834483774208 0.61075369815291 0.25000000000000 15.999 17 O 0.98684166724209 0.24590656005849 0.88618782630742 15.999 18 O 0.75409343994151 0.74093510718360 0.61381217369258 15.999 *19 Si 0.61706935267464 0.88627937857580 0.25000000000000 28.085 20 Si 0.26921002590116 0.38293064732536 0.25000000000000 28.085 21 Si 0.11372062142420 0.73078997409884 0.25000000000000 28.085 22 Si 0.26921002590116 0.88627937857580 0.75000000000000 28.085 23 Si 0.61706935267464 0.73078997409884 0.75000000000000 28.085 24 Si 0.11372062142420 0.38293064732536 0.75000000000000 28.085 *25 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 26 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 *27 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 28 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.757826266939212 0.000000000000000 0.000000000000000 b -3.378913133469606 5.852449221531116 0.000000000000000 c 0.000000000000000 0.000000000000000 9.930515540000000 Atomic positions (fractional): *1 O 0.98684166724209 0.74093510718360 0.38618782630742 15.999 > 1 2 O 0.98684166724209 0.24590656005849 0.61381217369258 15.999 > 2 3 O 0.75409343994151 0.01315833275791 0.38618782630742 15.999 > 3 4 O 0.25906489281640 0.24590656005849 0.38618782630742 15.999 > 4 5 O 0.75409343994151 0.01315833275791 0.11381217369258 15.999 > 5 6 O 0.25906489281640 0.24590656005849 0.11381217369258 15.999 > 6 7 O 0.98684166724209 0.74093510718360 0.11381217369258 15.999 > 7 8 O 0.75409343994151 0.74093510718360 0.88618782630742 15.999 > 8 9 O 0.25906489281640 0.01315833275791 0.88618782630742 15.999 > 9 10 O 0.25906489281640 0.01315833275791 0.61381217369258 15.999 > 10 *11 O 0.38924630184709 0.47165516225792 0.75000000000000 15.999 > 11 12 O 0.52834483774208 0.91759113958917 0.75000000000000 15.999 > 12 13 O 0.08240886041083 0.61075369815291 0.75000000000000 15.999 > 13 14 O 0.38924630184709 0.91759113958917 0.25000000000000 15.999 > 14 15 O 0.08240886041083 0.47165516225792 0.25000000000000 15.999 > 15 16 O 0.52834483774208 0.61075369815291 0.25000000000000 15.999 > 16 17 O 0.98684166724209 0.24590656005849 0.88618782630742 15.999 > 17 18 O 0.75409343994151 0.74093510718360 0.61381217369258 15.999 > 18 *19 Si 0.61706935267464 0.88627937857580 0.25000000000000 28.085 > 19 20 Si 0.26921002590116 0.38293064732536 0.25000000000000 28.085 > 20 21 Si 0.11372062142420 0.73078997409884 0.25000000000000 28.085 > 21 22 Si 0.26921002590116 0.88627937857580 0.75000000000000 28.085 > 22 23 Si 0.61706935267464 0.73078997409884 0.75000000000000 28.085 > 23 24 Si 0.11372062142420 0.38293064732536 0.75000000000000 28.085 > 24 *25 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 25 26 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 26 *27 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 27 28 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.515652533878423 0.000000000000000 0.000000000000000 b -6.757826266939212 11.704898443062232 0.000000000000000 c 0.000000000000000 0.000000000000000 9.930515540000000 Atomic positions (fractional): *1 O 0.49342083362104 0.37046755359180 0.38618782630742 15.999 > 1 2 O 0.99342083362105 0.37046755359180 0.38618782630742 15.999 > 1 3 O 0.49342083362104 0.87046755359180 0.38618782630742 15.999 > 1 4 O 0.99342083362105 0.87046755359180 0.38618782630742 15.999 > 1 5 O 0.49342083362104 0.12295328002925 0.61381217369258 15.999 > 2 6 O 0.99342083362105 0.12295328002925 0.61381217369258 15.999 > 2 7 O 0.49342083362104 0.62295328002925 0.61381217369258 15.999 > 2 8 O 0.99342083362105 0.62295328002925 0.61381217369258 15.999 > 2 9 O 0.37704671997075 0.00657916637896 0.38618782630742 15.999 > 3 10 O 0.87704671997075 0.00657916637896 0.38618782630742 15.999 > 3 11 O 0.37704671997075 0.50657916637895 0.38618782630742 15.999 > 3 12 O 0.87704671997075 0.50657916637895 0.38618782630742 15.999 > 3 13 O 0.12953244640820 0.12295328002925 0.38618782630742 15.999 > 4 14 O 0.62953244640820 0.12295328002925 0.38618782630742 15.999 > 4 15 O 0.12953244640820 0.62295328002925 0.38618782630742 15.999 > 4 16 O 0.62953244640820 0.62295328002925 0.38618782630742 15.999 > 4 17 O 0.37704671997075 0.00657916637896 0.11381217369258 15.999 > 5 18 O 0.87704671997075 0.00657916637896 0.11381217369258 15.999 > 5 19 O 0.37704671997075 0.50657916637895 0.11381217369258 15.999 > 5 20 O 0.87704671997075 0.50657916637895 0.11381217369258 15.999 > 5 21 O 0.12953244640820 0.12295328002925 0.11381217369258 15.999 > 6 22 O 0.62953244640820 0.12295328002925 0.11381217369258 15.999 > 6 23 O 0.12953244640820 0.62295328002925 0.11381217369258 15.999 > 6 24 O 0.62953244640820 0.62295328002925 0.11381217369258 15.999 > 6 25 O 0.49342083362104 0.37046755359180 0.11381217369258 15.999 > 7 26 O 0.99342083362105 0.37046755359180 0.11381217369258 15.999 > 7 27 O 0.49342083362104 0.87046755359180 0.11381217369258 15.999 > 7 28 O 0.99342083362105 0.87046755359180 0.11381217369258 15.999 > 7 29 O 0.37704671997075 0.37046755359180 0.88618782630742 15.999 > 8 30 O 0.87704671997075 0.37046755359180 0.88618782630742 15.999 > 8 31 O 0.37704671997075 0.87046755359180 0.88618782630742 15.999 > 8 32 O 0.87704671997075 0.87046755359180 0.88618782630742 15.999 > 8 33 O 0.12953244640820 0.00657916637896 0.88618782630742 15.999 > 9 34 O 0.62953244640820 0.00657916637896 0.88618782630742 15.999 > 9 35 O 0.12953244640820 0.50657916637895 0.88618782630742 15.999 > 9 36 O 0.62953244640820 0.50657916637895 0.88618782630742 15.999 > 9 37 O 0.12953244640820 0.00657916637896 0.61381217369258 15.999 > 10 38 O 0.62953244640820 0.00657916637896 0.61381217369258 15.999 > 10 39 O 0.12953244640820 0.50657916637895 0.61381217369258 15.999 > 10 40 O 0.62953244640820 0.50657916637895 0.61381217369258 15.999 > 10 *41 O 0.19462315092354 0.23582758112896 0.75000000000000 15.999 > 11 42 O 0.69462315092354 0.23582758112896 0.75000000000000 15.999 > 11 43 O 0.19462315092354 0.73582758112896 0.75000000000000 15.999 > 11 44 O 0.69462315092354 0.73582758112896 0.75000000000000 15.999 > 11 45 O 0.26417241887104 0.45879556979459 0.75000000000000 15.999 > 12 46 O 0.76417241887104 0.45879556979459 0.75000000000000 15.999 > 12 47 O 0.26417241887104 0.95879556979459 0.75000000000000 15.999 > 12 48 O 0.76417241887104 0.95879556979459 0.75000000000000 15.999 > 12 49 O 0.04120443020541 0.30537684907646 0.75000000000000 15.999 > 13 50 O 0.54120443020541 0.30537684907646 0.75000000000000 15.999 > 13 51 O 0.04120443020541 0.80537684907646 0.75000000000000 15.999 > 13 52 O 0.54120443020541 0.80537684907646 0.75000000000000 15.999 > 13 53 O 0.19462315092354 0.45879556979459 0.25000000000000 15.999 > 14 54 O 0.69462315092354 0.45879556979459 0.25000000000000 15.999 > 14 55 O 0.19462315092354 0.95879556979459 0.25000000000000 15.999 > 14 56 O 0.69462315092354 0.95879556979459 0.25000000000000 15.999 > 14 57 O 0.04120443020541 0.23582758112896 0.25000000000000 15.999 > 15 58 O 0.54120443020541 0.23582758112896 0.25000000000000 15.999 > 15 59 O 0.04120443020541 0.73582758112896 0.25000000000000 15.999 > 15 60 O 0.54120443020541 0.73582758112896 0.25000000000000 15.999 > 15 61 O 0.26417241887104 0.30537684907646 0.25000000000000 15.999 > 16 62 O 0.76417241887104 0.30537684907646 0.25000000000000 15.999 > 16 63 O 0.26417241887104 0.80537684907646 0.25000000000000 15.999 > 16 64 O 0.76417241887104 0.80537684907646 0.25000000000000 15.999 > 16 65 O 0.49342083362104 0.12295328002925 0.88618782630742 15.999 > 17 66 O 0.99342083362105 0.12295328002925 0.88618782630742 15.999 > 17 67 O 0.49342083362104 0.62295328002925 0.88618782630742 15.999 > 17 68 O 0.99342083362105 0.62295328002925 0.88618782630742 15.999 > 17 69 O 0.37704671997075 0.37046755359180 0.61381217369258 15.999 > 18 70 O 0.87704671997075 0.37046755359180 0.61381217369258 15.999 > 18 71 O 0.37704671997075 0.87046755359180 0.61381217369258 15.999 > 18 72 O 0.87704671997075 0.87046755359180 0.61381217369258 15.999 > 18 *73 Si 0.30853467633732 0.44313968928790 0.25000000000000 28.085 > 19 74 Si 0.80853467633732 0.44313968928790 0.25000000000000 28.085 > 19 75 Si 0.30853467633732 0.94313968928790 0.25000000000000 28.085 > 19 76 Si 0.80853467633732 0.94313968928790 0.25000000000000 28.085 > 19 77 Si 0.13460501295058 0.19146532366268 0.25000000000000 28.085 > 20 78 Si 0.63460501295058 0.19146532366268 0.25000000000000 28.085 > 20 79 Si 0.13460501295058 0.69146532366268 0.25000000000000 28.085 > 20 80 Si 0.63460501295058 0.69146532366268 0.25000000000000 28.085 > 20 81 Si 0.05686031071210 0.36539498704942 0.25000000000000 28.085 > 21 82 Si 0.55686031071210 0.36539498704942 0.25000000000000 28.085 > 21 83 Si 0.05686031071210 0.86539498704942 0.25000000000000 28.085 > 21 84 Si 0.55686031071210 0.86539498704942 0.25000000000000 28.085 > 21 85 Si 0.13460501295058 0.44313968928790 0.75000000000000 28.085 > 22 86 Si 0.63460501295058 0.44313968928790 0.75000000000000 28.085 > 22 87 Si 0.13460501295058 0.94313968928790 0.75000000000000 28.085 > 22 88 Si 0.63460501295058 0.94313968928790 0.75000000000000 28.085 > 22 89 Si 0.30853467633732 0.36539498704942 0.75000000000000 28.085 > 23 90 Si 0.80853467633732 0.36539498704942 0.75000000000000 28.085 > 23 91 Si 0.30853467633732 0.86539498704942 0.75000000000000 28.085 > 23 92 Si 0.80853467633732 0.86539498704942 0.75000000000000 28.085 > 23 93 Si 0.05686031071210 0.19146532366268 0.75000000000000 28.085 > 24 94 Si 0.55686031071210 0.19146532366268 0.75000000000000 28.085 > 24 95 Si 0.05686031071210 0.69146532366268 0.75000000000000 28.085 > 24 96 Si 0.55686031071210 0.69146532366268 0.75000000000000 28.085 > 24 *97 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 25 98 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 25 99 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 25 100 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 25 101 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 26 102 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 26 103 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 26 104 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 26 *105 Ba 0.33333333333333 0.16666666666667 0.50000000000000 137.327 > 27 106 Ba 0.83333333333333 0.16666666666667 0.50000000000000 137.327 > 27 107 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 27 108 Ba 0.83333333333333 0.66666666666667 0.50000000000000 137.327 > 27 109 Ba 0.33333333333333 0.16666666666667 0.00000000000000 137.327 > 28 110 Ba 0.83333333333333 0.16666666666667 0.00000000000000 137.327 > 28 111 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 28 112 Ba 0.83333333333333 0.66666666666667 0.00000000000000 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9458408 -0.0000000 0.0000000 0.0000000 2.9458408 0.0000000 0.0000000 0.0000000 2.8706699 -------------------------- Born effective charges -------------------------- 1 O -1.6391817 0.1292127 0.6574452 0.2138046 -1.7361483 -0.2354889 0.6233477 -0.1383269 -2.1530023 2 O -1.5633758 0.1700381 -0.1247832 0.0854461 -1.8119542 -0.6871087 -0.1918793 -0.6089984 -2.1530023 3 O -1.8604375 -0.0860625 -0.5326620 -0.0014706 -1.5148925 -0.4516198 -0.4314685 -0.4706715 -2.1530023 4 O -1.5633758 -0.1700381 -0.1247832 -0.0854461 -1.8119542 0.6871087 -0.1918793 0.6089984 -2.1530023 5 O -1.8604375 -0.0860625 0.5326620 -0.0014706 -1.5148925 0.4516198 0.4314685 0.4706715 -2.1530023 6 O -1.5633758 -0.1700381 0.1247832 -0.0854461 -1.8119542 -0.6871087 0.1918793 -0.6089984 -2.1530023 7 O -1.6391817 0.1292127 -0.6574452 0.2138046 -1.7361483 0.2354889 -0.6233477 0.1383269 -2.1530023 8 O -1.6391817 -0.1292127 -0.6574452 -0.2138046 -1.7361483 -0.2354889 -0.6233477 -0.1383269 -2.1530023 9 O -1.8604375 0.0860625 0.5326620 0.0014706 -1.5148925 -0.4516198 0.4314685 -0.4706715 -2.1530023 10 O -1.8604375 0.0860625 -0.5326620 0.0014706 -1.5148925 0.4516198 -0.4314685 0.4706715 -2.1530023 11 O -2.1669318 -0.7291027 0.0000000 -0.8237654 -2.0697314 -0.0000000 0.0000000 0.0000000 -1.0958284 12 O -2.7664431 0.4776374 0.0000000 0.3829747 -1.4702201 -0.0000000 0.0000000 0.0000000 -1.0958284 13 O -1.4216199 0.3934594 0.0000000 0.2987967 -2.8150433 -0.0000000 0.0000000 0.0000000 -1.0958284 14 O -2.7664431 -0.4776374 0.0000000 -0.3829747 -1.4702201 -0.0000000 0.0000000 0.0000000 -1.0958284 15 O -2.1669318 0.7291027 0.0000000 0.8237654 -2.0697314 -0.0000000 0.0000000 0.0000000 -1.0958284 16 O -1.4216199 -0.3934594 0.0000000 -0.2987967 -2.8150433 -0.0000000 0.0000000 0.0000000 -1.0958284 17 O -1.5633758 0.1700381 0.1247832 0.0854461 -1.8119542 0.6871087 0.1918793 0.6089984 -2.1530023 18 O -1.6391817 -0.1292127 0.6574452 -0.2138046 -1.7361483 0.2354889 0.6233477 0.1383269 -2.1530023 19 Si 3.1910196 0.5935112 0.0000000 0.2755647 3.2424167 -0.0000000 0.0000000 0.0000000 3.1921507 20 Si 2.8532465 -0.0805513 0.0000000 -0.3984978 3.5801898 -0.0000000 0.0000000 0.0000000 3.1921507 21 Si 3.6058884 -0.0360401 0.0000000 -0.3539866 2.8275480 -0.0000000 0.0000000 0.0000000 3.1921507 22 Si 3.1910196 -0.5935112 0.0000000 -0.2755647 3.2424167 -0.0000000 0.0000000 0.0000000 3.1921507 23 Si 3.6058884 0.0360401 0.0000000 0.3539866 2.8275480 -0.0000000 0.0000000 0.0000000 3.1921507 24 Si 2.8532465 0.0805513 0.0000000 0.3984978 3.5801898 -0.0000000 0.0000000 0.0000000 3.1921507 25 Sn 3.8762019 0.0000000 0.0000000 -0.0000000 3.8762019 -0.0000000 0.0000000 0.0000000 4.3361525 26 Sn 3.8762019 0.0000000 0.0000000 -0.0000000 3.8762019 -0.0000000 0.0000000 0.0000000 4.3361525 27 Ba 2.9546285 0.0000000 0.0000000 -0.0000000 2.9546285 -0.0000000 0.0000000 0.0000000 2.2928943 28 Ba 2.9546285 0.0000000 0.0000000 -0.0000000 2.9546285 -0.0000000 0.0000000 0.0000000 2.2928943 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 5 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (184, 179), data: True |-- (422, 418), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 320 - Time: 0.290 Solver_block: 200 / 320 - Time: 0.283 Solver_block: 300 / 320 - Time: 0.274 Solver_block: 320 / 320 - Time: 0.083 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.954 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 5 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (184, 179), data: True |-- (422, 418), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:36:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:36:17]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.757826266939212 0.000000000000000 0.000000000000000 b -3.378913133469606 5.852449221531116 0.000000000000000 c 0.000000000000000 0.000000000000000 9.930515540000000 Atomic positions (fractional): 1 O 0.98684166724209 0.74093510718360 0.38618782630742 15.999 2 O 0.98684166724209 0.24590656005849 0.61381217369258 15.999 3 O 0.75409343994151 0.01315833275791 0.38618782630742 15.999 4 O 0.25906489281640 0.24590656005849 0.38618782630742 15.999 5 O 0.75409343994151 0.01315833275791 0.11381217369258 15.999 6 O 0.25906489281640 0.24590656005849 0.11381217369258 15.999 7 O 0.98684166724209 0.74093510718360 0.11381217369258 15.999 8 O 0.75409343994151 0.74093510718360 0.88618782630742 15.999 9 O 0.25906489281640 0.01315833275791 0.88618782630742 15.999 10 O 0.25906489281640 0.01315833275791 0.61381217369258 15.999 11 O 0.38924630184709 0.47165516225792 0.75000000000000 15.999 12 O 0.52834483774208 0.91759113958917 0.75000000000000 15.999 13 O 0.08240886041083 0.61075369815291 0.75000000000000 15.999 14 O 0.38924630184709 0.91759113958917 0.25000000000000 15.999 15 O 0.08240886041083 0.47165516225792 0.25000000000000 15.999 16 O 0.52834483774208 0.61075369815291 0.25000000000000 15.999 17 O 0.98684166724209 0.24590656005849 0.88618782630742 15.999 18 O 0.75409343994151 0.74093510718360 0.61381217369258 15.999 19 Si 0.61706935267464 0.88627937857580 0.25000000000000 28.085 20 Si 0.26921002590116 0.38293064732536 0.25000000000000 28.085 21 Si 0.11372062142420 0.73078997409884 0.25000000000000 28.085 22 Si 0.26921002590116 0.88627937857580 0.75000000000000 28.085 23 Si 0.61706935267464 0.73078997409884 0.75000000000000 28.085 24 Si 0.11372062142420 0.38293064732536 0.75000000000000 28.085 25 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 26 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 27 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 28 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.515652533878423 0.000000000000000 0.000000000000000 b -6.757826266939212 11.704898443062232 0.000000000000000 c 0.000000000000000 0.000000000000000 9.930515540000000 Atomic positions (fractional): 1 O 0.49342083362104 0.37046755359180 0.38618782630742 15.999 > 1 2 O 0.99342083362105 0.37046755359180 0.38618782630742 15.999 > 1 3 O 0.49342083362104 0.87046755359180 0.38618782630742 15.999 > 1 4 O 0.99342083362105 0.87046755359180 0.38618782630742 15.999 > 1 5 O 0.49342083362104 0.12295328002925 0.61381217369258 15.999 > 5 6 O 0.99342083362105 0.12295328002925 0.61381217369258 15.999 > 5 7 O 0.49342083362104 0.62295328002925 0.61381217369258 15.999 > 5 8 O 0.99342083362105 0.62295328002925 0.61381217369258 15.999 > 5 9 O 0.37704671997075 0.00657916637896 0.38618782630742 15.999 > 9 10 O 0.87704671997075 0.00657916637896 0.38618782630742 15.999 > 9 11 O 0.37704671997075 0.50657916637895 0.38618782630742 15.999 > 9 12 O 0.87704671997075 0.50657916637895 0.38618782630742 15.999 > 9 13 O 0.12953244640820 0.12295328002925 0.38618782630742 15.999 > 13 14 O 0.62953244640820 0.12295328002925 0.38618782630742 15.999 > 13 15 O 0.12953244640820 0.62295328002925 0.38618782630742 15.999 > 13 16 O 0.62953244640820 0.62295328002925 0.38618782630742 15.999 > 13 17 O 0.37704671997075 0.00657916637896 0.11381217369258 15.999 > 17 18 O 0.87704671997075 0.00657916637896 0.11381217369258 15.999 > 17 19 O 0.37704671997075 0.50657916637895 0.11381217369258 15.999 > 17 20 O 0.87704671997075 0.50657916637895 0.11381217369258 15.999 > 17 21 O 0.12953244640820 0.12295328002925 0.11381217369258 15.999 > 21 22 O 0.62953244640820 0.12295328002925 0.11381217369258 15.999 > 21 23 O 0.12953244640820 0.62295328002925 0.11381217369258 15.999 > 21 24 O 0.62953244640820 0.62295328002925 0.11381217369258 15.999 > 21 25 O 0.49342083362104 0.37046755359180 0.11381217369258 15.999 > 25 26 O 0.99342083362105 0.37046755359180 0.11381217369258 15.999 > 25 27 O 0.49342083362104 0.87046755359180 0.11381217369258 15.999 > 25 28 O 0.99342083362105 0.87046755359180 0.11381217369258 15.999 > 25 29 O 0.37704671997075 0.37046755359180 0.88618782630742 15.999 > 29 30 O 0.87704671997075 0.37046755359180 0.88618782630742 15.999 > 29 31 O 0.37704671997075 0.87046755359180 0.88618782630742 15.999 > 29 32 O 0.87704671997075 0.87046755359180 0.88618782630742 15.999 > 29 33 O 0.12953244640820 0.00657916637896 0.88618782630742 15.999 > 33 34 O 0.62953244640820 0.00657916637896 0.88618782630742 15.999 > 33 35 O 0.12953244640820 0.50657916637895 0.88618782630742 15.999 > 33 36 O 0.62953244640820 0.50657916637895 0.88618782630742 15.999 > 33 37 O 0.12953244640820 0.00657916637896 0.61381217369258 15.999 > 37 38 O 0.62953244640820 0.00657916637896 0.61381217369258 15.999 > 37 39 O 0.12953244640820 0.50657916637895 0.61381217369258 15.999 > 37 40 O 0.62953244640820 0.50657916637895 0.61381217369258 15.999 > 37 41 O 0.19462315092354 0.23582758112896 0.75000000000000 15.999 > 41 42 O 0.69462315092354 0.23582758112896 0.75000000000000 15.999 > 41 43 O 0.19462315092354 0.73582758112896 0.75000000000000 15.999 > 41 44 O 0.69462315092354 0.73582758112896 0.75000000000000 15.999 > 41 45 O 0.26417241887104 0.45879556979459 0.75000000000000 15.999 > 45 46 O 0.76417241887104 0.45879556979459 0.75000000000000 15.999 > 45 47 O 0.26417241887104 0.95879556979459 0.75000000000000 15.999 > 45 48 O 0.76417241887104 0.95879556979459 0.75000000000000 15.999 > 45 49 O 0.04120443020541 0.30537684907646 0.75000000000000 15.999 > 49 50 O 0.54120443020541 0.30537684907646 0.75000000000000 15.999 > 49 51 O 0.04120443020541 0.80537684907646 0.75000000000000 15.999 > 49 52 O 0.54120443020541 0.80537684907646 0.75000000000000 15.999 > 49 53 O 0.19462315092354 0.45879556979459 0.25000000000000 15.999 > 53 54 O 0.69462315092354 0.45879556979459 0.25000000000000 15.999 > 53 55 O 0.19462315092354 0.95879556979459 0.25000000000000 15.999 > 53 56 O 0.69462315092354 0.95879556979459 0.25000000000000 15.999 > 53 57 O 0.04120443020541 0.23582758112896 0.25000000000000 15.999 > 57 58 O 0.54120443020541 0.23582758112896 0.25000000000000 15.999 > 57 59 O 0.04120443020541 0.73582758112896 0.25000000000000 15.999 > 57 60 O 0.54120443020541 0.73582758112896 0.25000000000000 15.999 > 57 61 O 0.26417241887104 0.30537684907646 0.25000000000000 15.999 > 61 62 O 0.76417241887104 0.30537684907646 0.25000000000000 15.999 > 61 63 O 0.26417241887104 0.80537684907646 0.25000000000000 15.999 > 61 64 O 0.76417241887104 0.80537684907646 0.25000000000000 15.999 > 61 65 O 0.49342083362104 0.12295328002925 0.88618782630742 15.999 > 65 66 O 0.99342083362105 0.12295328002925 0.88618782630742 15.999 > 65 67 O 0.49342083362104 0.62295328002925 0.88618782630742 15.999 > 65 68 O 0.99342083362105 0.62295328002925 0.88618782630742 15.999 > 65 69 O 0.37704671997075 0.37046755359180 0.61381217369258 15.999 > 69 70 O 0.87704671997075 0.37046755359180 0.61381217369258 15.999 > 69 71 O 0.37704671997075 0.87046755359180 0.61381217369258 15.999 > 69 72 O 0.87704671997075 0.87046755359180 0.61381217369258 15.999 > 69 73 Si 0.30853467633732 0.44313968928790 0.25000000000000 28.085 > 73 74 Si 0.80853467633732 0.44313968928790 0.25000000000000 28.085 > 73 75 Si 0.30853467633732 0.94313968928790 0.25000000000000 28.085 > 73 76 Si 0.80853467633732 0.94313968928790 0.25000000000000 28.085 > 73 77 Si 0.13460501295058 0.19146532366268 0.25000000000000 28.085 > 77 78 Si 0.63460501295058 0.19146532366268 0.25000000000000 28.085 > 77 79 Si 0.13460501295058 0.69146532366268 0.25000000000000 28.085 > 77 80 Si 0.63460501295058 0.69146532366268 0.25000000000000 28.085 > 77 81 Si 0.05686031071210 0.36539498704942 0.25000000000000 28.085 > 81 82 Si 0.55686031071210 0.36539498704942 0.25000000000000 28.085 > 81 83 Si 0.05686031071210 0.86539498704942 0.25000000000000 28.085 > 81 84 Si 0.55686031071210 0.86539498704942 0.25000000000000 28.085 > 81 85 Si 0.13460501295058 0.44313968928790 0.75000000000000 28.085 > 85 86 Si 0.63460501295058 0.44313968928790 0.75000000000000 28.085 > 85 87 Si 0.13460501295058 0.94313968928790 0.75000000000000 28.085 > 85 88 Si 0.63460501295058 0.94313968928790 0.75000000000000 28.085 > 85 89 Si 0.30853467633732 0.36539498704942 0.75000000000000 28.085 > 89 90 Si 0.80853467633732 0.36539498704942 0.75000000000000 28.085 > 89 91 Si 0.30853467633732 0.86539498704942 0.75000000000000 28.085 > 89 92 Si 0.80853467633732 0.86539498704942 0.75000000000000 28.085 > 89 93 Si 0.05686031071210 0.19146532366268 0.75000000000000 28.085 > 93 94 Si 0.55686031071210 0.19146532366268 0.75000000000000 28.085 > 93 95 Si 0.05686031071210 0.69146532366268 0.75000000000000 28.085 > 93 96 Si 0.55686031071210 0.69146532366268 0.75000000000000 28.085 > 93 97 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 97 98 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 97 99 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 97 100 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 97 101 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 101 102 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 101 103 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 101 104 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 101 105 Ba 0.33333333333333 0.16666666666667 0.50000000000000 137.327 > 105 106 Ba 0.83333333333333 0.16666666666667 0.50000000000000 137.327 > 105 107 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 105 108 Ba 0.83333333333333 0.66666666666667 0.50000000000000 137.327 > 105 109 Ba 0.33333333333333 0.16666666666667 0.00000000000000 137.327 > 109 110 Ba 0.83333333333333 0.16666666666667 0.00000000000000 137.327 > 109 111 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 109 112 Ba 0.83333333333333 0.66666666666667 0.00000000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9458408 -0.0000000 0.0000000 0.0000000 2.9458408 0.0000000 0.0000000 0.0000000 2.8706699 -------------------------- Born effective charges -------------------------- 1 O -1.6391817 0.1292127 0.6574452 0.2138046 -1.7361483 -0.2354889 0.6233477 -0.1383269 -2.1530023 2 O -1.5633758 0.1700381 -0.1247832 0.0854461 -1.8119542 -0.6871087 -0.1918793 -0.6089984 -2.1530023 3 O -1.8604375 -0.0860625 -0.5326620 -0.0014706 -1.5148925 -0.4516198 -0.4314685 -0.4706715 -2.1530023 4 O -1.5633758 -0.1700381 -0.1247832 -0.0854461 -1.8119542 0.6871087 -0.1918793 0.6089984 -2.1530023 5 O -1.8604375 -0.0860625 0.5326620 -0.0014706 -1.5148925 0.4516198 0.4314685 0.4706715 -2.1530023 6 O -1.5633758 -0.1700381 0.1247832 -0.0854461 -1.8119542 -0.6871087 0.1918793 -0.6089984 -2.1530023 7 O -1.6391817 0.1292127 -0.6574452 0.2138046 -1.7361483 0.2354889 -0.6233477 0.1383269 -2.1530023 8 O -1.6391817 -0.1292127 -0.6574452 -0.2138046 -1.7361483 -0.2354889 -0.6233477 -0.1383269 -2.1530023 9 O -1.8604375 0.0860625 0.5326620 0.0014706 -1.5148925 -0.4516198 0.4314685 -0.4706715 -2.1530023 10 O -1.8604375 0.0860625 -0.5326620 0.0014706 -1.5148925 0.4516198 -0.4314685 0.4706715 -2.1530023 11 O -2.1669318 -0.7291027 0.0000000 -0.8237654 -2.0697314 -0.0000000 0.0000000 0.0000000 -1.0958284 12 O -2.7664431 0.4776374 0.0000000 0.3829747 -1.4702201 -0.0000000 0.0000000 0.0000000 -1.0958284 13 O -1.4216199 0.3934594 0.0000000 0.2987967 -2.8150433 -0.0000000 0.0000000 0.0000000 -1.0958284 14 O -2.7664431 -0.4776374 0.0000000 -0.3829747 -1.4702201 -0.0000000 0.0000000 0.0000000 -1.0958284 15 O -2.1669318 0.7291027 0.0000000 0.8237654 -2.0697314 -0.0000000 0.0000000 0.0000000 -1.0958284 16 O -1.4216199 -0.3934594 0.0000000 -0.2987967 -2.8150433 -0.0000000 0.0000000 0.0000000 -1.0958284 17 O -1.5633758 0.1700381 0.1247832 0.0854461 -1.8119542 0.6871087 0.1918793 0.6089984 -2.1530023 18 O -1.6391817 -0.1292127 0.6574452 -0.2138046 -1.7361483 0.2354889 0.6233477 0.1383269 -2.1530023 19 Si 3.1910196 0.5935112 0.0000000 0.2755647 3.2424167 -0.0000000 0.0000000 0.0000000 3.1921507 20 Si 2.8532465 -0.0805513 0.0000000 -0.3984978 3.5801898 -0.0000000 0.0000000 0.0000000 3.1921507 21 Si 3.6058884 -0.0360401 0.0000000 -0.3539866 2.8275480 -0.0000000 0.0000000 0.0000000 3.1921507 22 Si 3.1910196 -0.5935112 0.0000000 -0.2755647 3.2424167 -0.0000000 0.0000000 0.0000000 3.1921507 23 Si 3.6058884 0.0360401 0.0000000 0.3539866 2.8275480 -0.0000000 0.0000000 0.0000000 3.1921507 24 Si 2.8532465 0.0805513 0.0000000 0.3984978 3.5801898 -0.0000000 0.0000000 0.0000000 3.1921507 25 Sn 3.8762019 0.0000000 0.0000000 -0.0000000 3.8762019 -0.0000000 0.0000000 0.0000000 4.3361525 26 Sn 3.8762019 0.0000000 0.0000000 -0.0000000 3.8762019 -0.0000000 0.0000000 0.0000000 4.3361525 27 Ba 2.9546285 0.0000000 0.0000000 -0.0000000 2.9546285 -0.0000000 0.0000000 0.0000000 2.2928943 28 Ba 2.9546285 0.0000000 0.0000000 -0.0000000 2.9546285 -0.0000000 0.0000000 0.0000000 2.2928943 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000275 (yyy) 0.00000275 (yyy) 0.00000275 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000040 (yx) 0.00000040 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:36:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:36:32]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.757826266939212 0.000000000000000 0.000000000000000 b -3.378913133469606 5.852449221531116 0.000000000000000 c 0.000000000000000 0.000000000000000 9.930515540000000 Atomic positions (fractional): 1 O 0.98684166724209 0.74093510718360 0.38618782630742 15.999 2 O 0.98684166724209 0.24590656005849 0.61381217369258 15.999 3 O 0.75409343994151 0.01315833275791 0.38618782630742 15.999 4 O 0.25906489281640 0.24590656005849 0.38618782630742 15.999 5 O 0.75409343994151 0.01315833275791 0.11381217369258 15.999 6 O 0.25906489281640 0.24590656005849 0.11381217369258 15.999 7 O 0.98684166724209 0.74093510718360 0.11381217369258 15.999 8 O 0.75409343994151 0.74093510718360 0.88618782630742 15.999 9 O 0.25906489281640 0.01315833275791 0.88618782630742 15.999 10 O 0.25906489281640 0.01315833275791 0.61381217369258 15.999 11 O 0.38924630184709 0.47165516225792 0.75000000000000 15.999 12 O 0.52834483774208 0.91759113958917 0.75000000000000 15.999 13 O 0.08240886041083 0.61075369815291 0.75000000000000 15.999 14 O 0.38924630184709 0.91759113958917 0.25000000000000 15.999 15 O 0.08240886041083 0.47165516225792 0.25000000000000 15.999 16 O 0.52834483774208 0.61075369815291 0.25000000000000 15.999 17 O 0.98684166724209 0.24590656005849 0.88618782630742 15.999 18 O 0.75409343994151 0.74093510718360 0.61381217369258 15.999 19 Si 0.61706935267464 0.88627937857580 0.25000000000000 28.085 20 Si 0.26921002590116 0.38293064732536 0.25000000000000 28.085 21 Si 0.11372062142420 0.73078997409884 0.25000000000000 28.085 22 Si 0.26921002590116 0.88627937857580 0.75000000000000 28.085 23 Si 0.61706935267464 0.73078997409884 0.75000000000000 28.085 24 Si 0.11372062142420 0.38293064732536 0.75000000000000 28.085 25 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 26 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 27 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 28 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.515652533878423 0.000000000000000 0.000000000000000 b -6.757826266939212 11.704898443062232 0.000000000000000 c 0.000000000000000 0.000000000000000 9.930515540000000 Atomic positions (fractional): 1 O 0.49342083362104 0.37046755359180 0.38618782630742 15.999 > 1 2 O 0.99342083362105 0.37046755359180 0.38618782630742 15.999 > 1 3 O 0.49342083362104 0.87046755359180 0.38618782630742 15.999 > 1 4 O 0.99342083362105 0.87046755359180 0.38618782630742 15.999 > 1 5 O 0.49342083362104 0.12295328002925 0.61381217369258 15.999 > 5 6 O 0.99342083362105 0.12295328002925 0.61381217369258 15.999 > 5 7 O 0.49342083362104 0.62295328002925 0.61381217369258 15.999 > 5 8 O 0.99342083362105 0.62295328002925 0.61381217369258 15.999 > 5 9 O 0.37704671997075 0.00657916637896 0.38618782630742 15.999 > 9 10 O 0.87704671997075 0.00657916637896 0.38618782630742 15.999 > 9 11 O 0.37704671997075 0.50657916637895 0.38618782630742 15.999 > 9 12 O 0.87704671997075 0.50657916637895 0.38618782630742 15.999 > 9 13 O 0.12953244640820 0.12295328002925 0.38618782630742 15.999 > 13 14 O 0.62953244640820 0.12295328002925 0.38618782630742 15.999 > 13 15 O 0.12953244640820 0.62295328002925 0.38618782630742 15.999 > 13 16 O 0.62953244640820 0.62295328002925 0.38618782630742 15.999 > 13 17 O 0.37704671997075 0.00657916637896 0.11381217369258 15.999 > 17 18 O 0.87704671997075 0.00657916637896 0.11381217369258 15.999 > 17 19 O 0.37704671997075 0.50657916637895 0.11381217369258 15.999 > 17 20 O 0.87704671997075 0.50657916637895 0.11381217369258 15.999 > 17 21 O 0.12953244640820 0.12295328002925 0.11381217369258 15.999 > 21 22 O 0.62953244640820 0.12295328002925 0.11381217369258 15.999 > 21 23 O 0.12953244640820 0.62295328002925 0.11381217369258 15.999 > 21 24 O 0.62953244640820 0.62295328002925 0.11381217369258 15.999 > 21 25 O 0.49342083362104 0.37046755359180 0.11381217369258 15.999 > 25 26 O 0.99342083362105 0.37046755359180 0.11381217369258 15.999 > 25 27 O 0.49342083362104 0.87046755359180 0.11381217369258 15.999 > 25 28 O 0.99342083362105 0.87046755359180 0.11381217369258 15.999 > 25 29 O 0.37704671997075 0.37046755359180 0.88618782630742 15.999 > 29 30 O 0.87704671997075 0.37046755359180 0.88618782630742 15.999 > 29 31 O 0.37704671997075 0.87046755359180 0.88618782630742 15.999 > 29 32 O 0.87704671997075 0.87046755359180 0.88618782630742 15.999 > 29 33 O 0.12953244640820 0.00657916637896 0.88618782630742 15.999 > 33 34 O 0.62953244640820 0.00657916637896 0.88618782630742 15.999 > 33 35 O 0.12953244640820 0.50657916637895 0.88618782630742 15.999 > 33 36 O 0.62953244640820 0.50657916637895 0.88618782630742 15.999 > 33 37 O 0.12953244640820 0.00657916637896 0.61381217369258 15.999 > 37 38 O 0.62953244640820 0.00657916637896 0.61381217369258 15.999 > 37 39 O 0.12953244640820 0.50657916637895 0.61381217369258 15.999 > 37 40 O 0.62953244640820 0.50657916637895 0.61381217369258 15.999 > 37 41 O 0.19462315092354 0.23582758112896 0.75000000000000 15.999 > 41 42 O 0.69462315092354 0.23582758112896 0.75000000000000 15.999 > 41 43 O 0.19462315092354 0.73582758112896 0.75000000000000 15.999 > 41 44 O 0.69462315092354 0.73582758112896 0.75000000000000 15.999 > 41 45 O 0.26417241887104 0.45879556979459 0.75000000000000 15.999 > 45 46 O 0.76417241887104 0.45879556979459 0.75000000000000 15.999 > 45 47 O 0.26417241887104 0.95879556979459 0.75000000000000 15.999 > 45 48 O 0.76417241887104 0.95879556979459 0.75000000000000 15.999 > 45 49 O 0.04120443020541 0.30537684907646 0.75000000000000 15.999 > 49 50 O 0.54120443020541 0.30537684907646 0.75000000000000 15.999 > 49 51 O 0.04120443020541 0.80537684907646 0.75000000000000 15.999 > 49 52 O 0.54120443020541 0.80537684907646 0.75000000000000 15.999 > 49 53 O 0.19462315092354 0.45879556979459 0.25000000000000 15.999 > 53 54 O 0.69462315092354 0.45879556979459 0.25000000000000 15.999 > 53 55 O 0.19462315092354 0.95879556979459 0.25000000000000 15.999 > 53 56 O 0.69462315092354 0.95879556979459 0.25000000000000 15.999 > 53 57 O 0.04120443020541 0.23582758112896 0.25000000000000 15.999 > 57 58 O 0.54120443020541 0.23582758112896 0.25000000000000 15.999 > 57 59 O 0.04120443020541 0.73582758112896 0.25000000000000 15.999 > 57 60 O 0.54120443020541 0.73582758112896 0.25000000000000 15.999 > 57 61 O 0.26417241887104 0.30537684907646 0.25000000000000 15.999 > 61 62 O 0.76417241887104 0.30537684907646 0.25000000000000 15.999 > 61 63 O 0.26417241887104 0.80537684907646 0.25000000000000 15.999 > 61 64 O 0.76417241887104 0.80537684907646 0.25000000000000 15.999 > 61 65 O 0.49342083362104 0.12295328002925 0.88618782630742 15.999 > 65 66 O 0.99342083362105 0.12295328002925 0.88618782630742 15.999 > 65 67 O 0.49342083362104 0.62295328002925 0.88618782630742 15.999 > 65 68 O 0.99342083362105 0.62295328002925 0.88618782630742 15.999 > 65 69 O 0.37704671997075 0.37046755359180 0.61381217369258 15.999 > 69 70 O 0.87704671997075 0.37046755359180 0.61381217369258 15.999 > 69 71 O 0.37704671997075 0.87046755359180 0.61381217369258 15.999 > 69 72 O 0.87704671997075 0.87046755359180 0.61381217369258 15.999 > 69 73 Si 0.30853467633732 0.44313968928790 0.25000000000000 28.085 > 73 74 Si 0.80853467633732 0.44313968928790 0.25000000000000 28.085 > 73 75 Si 0.30853467633732 0.94313968928790 0.25000000000000 28.085 > 73 76 Si 0.80853467633732 0.94313968928790 0.25000000000000 28.085 > 73 77 Si 0.13460501295058 0.19146532366268 0.25000000000000 28.085 > 77 78 Si 0.63460501295058 0.19146532366268 0.25000000000000 28.085 > 77 79 Si 0.13460501295058 0.69146532366268 0.25000000000000 28.085 > 77 80 Si 0.63460501295058 0.69146532366268 0.25000000000000 28.085 > 77 81 Si 0.05686031071210 0.36539498704942 0.25000000000000 28.085 > 81 82 Si 0.55686031071210 0.36539498704942 0.25000000000000 28.085 > 81 83 Si 0.05686031071210 0.86539498704942 0.25000000000000 28.085 > 81 84 Si 0.55686031071210 0.86539498704942 0.25000000000000 28.085 > 81 85 Si 0.13460501295058 0.44313968928790 0.75000000000000 28.085 > 85 86 Si 0.63460501295058 0.44313968928790 0.75000000000000 28.085 > 85 87 Si 0.13460501295058 0.94313968928790 0.75000000000000 28.085 > 85 88 Si 0.63460501295058 0.94313968928790 0.75000000000000 28.085 > 85 89 Si 0.30853467633732 0.36539498704942 0.75000000000000 28.085 > 89 90 Si 0.80853467633732 0.36539498704942 0.75000000000000 28.085 > 89 91 Si 0.30853467633732 0.86539498704942 0.75000000000000 28.085 > 89 92 Si 0.80853467633732 0.86539498704942 0.75000000000000 28.085 > 89 93 Si 0.05686031071210 0.19146532366268 0.75000000000000 28.085 > 93 94 Si 0.55686031071210 0.19146532366268 0.75000000000000 28.085 > 93 95 Si 0.05686031071210 0.69146532366268 0.75000000000000 28.085 > 93 96 Si 0.55686031071210 0.69146532366268 0.75000000000000 28.085 > 93 97 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 97 98 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 97 99 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 97 100 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 97 101 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 101 102 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 101 103 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 101 104 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 101 105 Ba 0.33333333333333 0.16666666666667 0.50000000000000 137.327 > 105 106 Ba 0.83333333333333 0.16666666666667 0.50000000000000 137.327 > 105 107 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 105 108 Ba 0.83333333333333 0.66666666666667 0.50000000000000 137.327 > 105 109 Ba 0.33333333333333 0.16666666666667 0.00000000000000 137.327 > 109 110 Ba 0.83333333333333 0.16666666666667 0.00000000000000 137.327 > 109 111 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 109 112 Ba 0.83333333333333 0.66666666666667 0.00000000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9458408 -0.0000000 0.0000000 0.0000000 2.9458408 0.0000000 0.0000000 0.0000000 2.8706699 -------------------------- Born effective charges -------------------------- 1 O -1.6391817 0.1292127 0.6574452 0.2138046 -1.7361483 -0.2354889 0.6233477 -0.1383269 -2.1530023 2 O -1.5633758 0.1700381 -0.1247832 0.0854461 -1.8119542 -0.6871087 -0.1918793 -0.6089984 -2.1530023 3 O -1.8604375 -0.0860625 -0.5326620 -0.0014706 -1.5148925 -0.4516198 -0.4314685 -0.4706715 -2.1530023 4 O -1.5633758 -0.1700381 -0.1247832 -0.0854461 -1.8119542 0.6871087 -0.1918793 0.6089984 -2.1530023 5 O -1.8604375 -0.0860625 0.5326620 -0.0014706 -1.5148925 0.4516198 0.4314685 0.4706715 -2.1530023 6 O -1.5633758 -0.1700381 0.1247832 -0.0854461 -1.8119542 -0.6871087 0.1918793 -0.6089984 -2.1530023 7 O -1.6391817 0.1292127 -0.6574452 0.2138046 -1.7361483 0.2354889 -0.6233477 0.1383269 -2.1530023 8 O -1.6391817 -0.1292127 -0.6574452 -0.2138046 -1.7361483 -0.2354889 -0.6233477 -0.1383269 -2.1530023 9 O -1.8604375 0.0860625 0.5326620 0.0014706 -1.5148925 -0.4516198 0.4314685 -0.4706715 -2.1530023 10 O -1.8604375 0.0860625 -0.5326620 0.0014706 -1.5148925 0.4516198 -0.4314685 0.4706715 -2.1530023 11 O -2.1669318 -0.7291027 0.0000000 -0.8237654 -2.0697314 -0.0000000 0.0000000 0.0000000 -1.0958284 12 O -2.7664431 0.4776374 0.0000000 0.3829747 -1.4702201 -0.0000000 0.0000000 0.0000000 -1.0958284 13 O -1.4216199 0.3934594 0.0000000 0.2987967 -2.8150433 -0.0000000 0.0000000 0.0000000 -1.0958284 14 O -2.7664431 -0.4776374 0.0000000 -0.3829747 -1.4702201 -0.0000000 0.0000000 0.0000000 -1.0958284 15 O -2.1669318 0.7291027 0.0000000 0.8237654 -2.0697314 -0.0000000 0.0000000 0.0000000 -1.0958284 16 O -1.4216199 -0.3934594 0.0000000 -0.2987967 -2.8150433 -0.0000000 0.0000000 0.0000000 -1.0958284 17 O -1.5633758 0.1700381 0.1247832 0.0854461 -1.8119542 0.6871087 0.1918793 0.6089984 -2.1530023 18 O -1.6391817 -0.1292127 0.6574452 -0.2138046 -1.7361483 0.2354889 0.6233477 0.1383269 -2.1530023 19 Si 3.1910196 0.5935112 0.0000000 0.2755647 3.2424167 -0.0000000 0.0000000 0.0000000 3.1921507 20 Si 2.8532465 -0.0805513 0.0000000 -0.3984978 3.5801898 -0.0000000 0.0000000 0.0000000 3.1921507 21 Si 3.6058884 -0.0360401 0.0000000 -0.3539866 2.8275480 -0.0000000 0.0000000 0.0000000 3.1921507 22 Si 3.1910196 -0.5935112 0.0000000 -0.2755647 3.2424167 -0.0000000 0.0000000 0.0000000 3.1921507 23 Si 3.6058884 0.0360401 0.0000000 0.3539866 2.8275480 -0.0000000 0.0000000 0.0000000 3.1921507 24 Si 2.8532465 0.0805513 0.0000000 0.3984978 3.5801898 -0.0000000 0.0000000 0.0000000 3.1921507 25 Sn 3.8762019 0.0000000 0.0000000 -0.0000000 3.8762019 -0.0000000 0.0000000 0.0000000 4.3361525 26 Sn 3.8762019 0.0000000 0.0000000 -0.0000000 3.8762019 -0.0000000 0.0000000 0.0000000 4.3361525 27 Ba 2.9546285 0.0000000 0.0000000 -0.0000000 2.9546285 -0.0000000 0.0000000 0.0000000 2.2928943 28 Ba 2.9546285 0.0000000 0.0000000 -0.0000000 2.9546285 -0.0000000 0.0000000 0.0000000 2.2928943 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000275 (yyy) 0.00000275 (yyy) 0.00000275 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 -0.000 0.000) 0.000 3.368 ( 0.000 -0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 -0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 -0.000 0.000) 0.000 3.974 ( 0.000 -0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 -0.000 0.000) 0.000 4.497 ( 0.000 -0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.387 ( 0.000 0.000 0.000) 0.000 5.536 ( 0.000 -0.000 0.000) 0.000 5.536 ( 0.000 -0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 -0.000 0.000) 0.000 6.447 ( 0.000 -0.000 0.000) 0.000 6.447 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 -0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.126 ( 0.000 0.000 0.000) 0.000 7.543 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 -0.000 0.000) 0.000 8.176 ( 0.000 0.000 0.000) 0.000 8.176 ( 0.000 -0.000 0.000) 0.000 8.944 ( 0.000 -0.000 0.000) 0.000 9.128 ( 0.000 -0.000 0.000) 0.000 9.128 ( 0.000 -0.000 0.000) 0.000 9.387 ( 0.000 0.000 0.000) 0.000 11.008 ( 0.000 0.000 0.000) 0.000 11.008 ( 0.000 0.000 0.000) 0.000 11.156 ( 0.000 -0.000 0.000) 0.000 11.156 ( 0.000 -0.000 0.000) 0.000 11.312 ( 0.000 0.000 0.000) 0.000 11.312 ( 0.000 0.000 0.000) 0.000 11.361 ( 0.000 0.000 0.000) 0.000 11.395 ( 0.000 0.000 0.000) 0.000 11.395 ( 0.000 0.000 0.000) 0.000 12.269 ( 0.000 0.000 0.000) 0.000 12.812 ( 0.000 0.000 0.000) 0.000 12.812 ( 0.000 -0.000 0.000) 0.000 13.571 ( 0.000 0.000 0.000) 0.000 13.571 ( 0.000 -0.000 0.000) 0.000 14.488 ( 0.000 -0.000 0.000) 0.000 14.488 ( 0.000 0.000 0.000) 0.000 14.667 ( 0.000 0.000 0.000) 0.000 15.146 ( 0.000 0.000 0.000) 0.000 15.354 ( 0.000 -0.000 0.000) 0.000 15.354 ( 0.000 -0.000 0.000) 0.000 15.903 ( 0.000 0.000 0.000) 0.000 16.090 ( 0.000 0.000 0.000) 0.000 16.137 ( 0.000 0.000 0.000) 0.000 16.497 ( 0.000 0.000 0.000) 0.000 18.368 ( 0.000 0.000 0.000) 0.000 18.477 ( 0.000 0.000 0.000) 0.000 21.861 ( 0.000 -0.000 0.000) 0.000 21.861 ( 0.000 0.000 0.000) 0.000 22.018 ( 0.000 0.000 0.000) 0.000 22.018 ( 0.000 0.000 0.000) 0.000 26.980 ( 0.000 0.000 0.000) 0.000 26.980 ( 0.000 -0.000 0.000) 0.000 27.875 ( 0.000 0.000 0.000) 0.000 27.875 ( 0.000 0.000 0.000) 0.000 27.941 ( 0.000 0.000 0.000) 0.000 27.941 ( 0.000 0.000 0.000) 0.000 28.493 ( 0.000 0.000 0.000) 0.000 28.493 ( 0.000 0.000 0.000) 0.000 28.669 ( 0.000 0.000 0.000) 0.000 29.100 ( 0.000 -0.000 0.000) 0.000 29.100 ( 0.000 -0.000 0.000) 0.000 29.864 ( 0.000 0.000 0.000) 0.000 30.092 ( 0.000 -0.000 0.000) 0.000 30.092 ( 0.000 0.000 0.000) 0.000 30.166 ( 0.000 -0.000 0.000) 0.000 30.166 ( 0.000 0.000 0.000) 0.000 30.452 ( 0.000 0.000 0.000) 0.000 32.720 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 27.599 15.934 0.000) 31.869 0.687 ( 30.121 17.390 0.000) 34.781 1.221 ( 54.077 31.221 0.000) 62.443 1.793 ( -6.660 -3.845 0.000) 7.690 1.935 ( 3.544 2.046 0.000) 4.093 2.172 ( -3.975 -2.295 0.000) 4.590 2.183 ( -3.028 -1.748 0.000) 3.497 3.360 ( -2.069 -1.195 0.000) 2.389 3.375 ( 0.465 0.268 0.000) 0.537 3.376 ( -0.591 -0.341 0.000) 0.683 3.777 ( -4.292 -2.478 0.000) 4.956 3.955 ( -4.272 -2.466 0.000) 4.933 3.996 ( 1.123 0.648 0.000) 1.297 4.366 ( 4.587 2.648 0.000) 5.296 4.480 ( -1.764 -1.018 0.000) 2.037 4.607 ( 2.613 1.508 0.000) 3.017 5.074 ( -10.492 -6.057 0.000) 12.115 5.361 ( -1.765 -1.019 0.000) 2.038 5.402 ( -8.390 -4.844 0.000) 9.688 5.564 ( 0.417 0.241 0.000) 0.482 5.856 ( 4.884 2.820 0.000) 5.640 5.873 ( 7.049 4.070 0.000) 8.140 6.470 ( -2.261 -1.305 0.000) 2.611 6.487 ( 3.323 1.919 0.000) 3.838 6.544 ( 7.457 4.306 0.000) 8.611 6.632 ( -8.545 -4.934 0.000) 9.867 7.073 ( -1.613 -0.931 0.000) 1.863 7.109 ( -1.560 -0.901 0.000) 1.801 7.423 ( -9.059 -5.230 0.000) 10.461 7.597 ( -1.425 -0.822 0.000) 1.645 8.126 ( -4.922 -2.842 0.000) 5.684 8.173 ( -2.700 -1.559 0.000) 3.118 8.889 ( -4.415 -2.549 0.000) 5.098 8.894 ( -20.614 -11.901 0.000) 23.803 9.130 ( 0.095 0.055 0.000) 0.110 9.769 ( 15.641 9.030 0.000) 18.060 10.985 ( -2.764 -1.596 0.000) 3.191 11.023 ( 1.367 0.789 0.000) 1.578 11.187 ( -6.467 -3.734 0.000) 7.468 11.188 ( 1.962 1.133 0.000) 2.265 11.316 ( 1.814 1.047 0.000) 2.095 11.400 ( 0.432 0.249 0.000) 0.499 11.487 ( 14.889 8.596 0.000) 17.192 11.551 ( 5.822 3.361 0.000) 6.723 11.582 ( 9.969 5.756 0.000) 11.512 12.216 ( -4.570 -2.639 0.000) 5.277 12.900 ( 7.681 4.435 0.000) 8.870 13.456 ( -0.788 -0.455 0.000) 0.910 13.570 ( 0.335 0.193 0.000) 0.386 14.258 ( 2.596 1.499 0.000) 2.997 14.529 ( 3.589 2.072 0.000) 4.144 14.537 ( 4.033 2.328 0.000) 4.657 14.669 ( -0.168 -0.097 0.000) 0.194 15.080 ( -5.901 -3.407 0.000) 6.814 15.320 ( -2.588 -1.494 0.000) 2.989 15.348 ( -0.398 -0.230 0.000) 0.459 15.888 ( -1.349 -0.779 0.000) 1.558 16.060 ( -2.689 -1.553 0.000) 3.105 16.116 ( -1.837 -1.061 0.000) 2.122 16.516 ( 1.473 0.851 0.000) 1.701 18.374 ( 0.598 0.345 0.000) 0.691 18.444 ( -2.538 -1.465 0.000) 2.930 21.882 ( 1.919 1.108 0.000) 2.216 21.923 ( -1.887 -1.090 0.000) 2.179 21.985 ( -2.988 -1.725 0.000) 3.450 22.747 ( -2.357 -1.361 0.000) 2.722 26.993 ( 1.177 0.680 0.000) 1.359 27.324 ( 1.208 0.697 0.000) 1.395 27.849 ( -7.472 -4.314 0.000) 8.628 27.878 ( 0.180 0.104 0.000) 0.208 27.883 ( 0.671 0.387 0.000) 0.774 28.481 ( 1.188 0.686 0.000) 1.371 28.488 ( -0.422 -0.244 0.000) 0.487 28.517 ( 1.680 0.970 0.000) 1.939 28.684 ( 1.435 0.828 0.000) 1.657 29.104 ( 0.327 0.189 0.000) 0.378 29.134 ( 2.997 1.730 0.000) 3.460 29.855 ( -0.249 -0.144 0.000) 0.288 30.112 ( 0.344 0.199 0.000) 0.398 30.143 ( 3.097 1.788 0.000) 3.577 30.236 ( 6.500 3.753 0.000) 7.506 30.442 ( -0.917 -0.529 0.000) 1.059 32.142 ( -0.949 -0.548 0.000) 1.096 32.609 ( -9.619 -5.553 0.000) 11.107 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 13.880 8.014 0.000) 16.028 1.292 ( 24.345 14.055 0.000) 28.111 1.656 ( -1.724 -0.995 0.000) 1.990 2.023 ( 3.850 2.223 0.000) 4.445 2.056 ( -6.092 -3.517 0.000) 7.035 2.094 ( -4.773 -2.755 0.000) 5.511 2.308 ( 42.310 24.428 0.000) 48.855 3.295 ( -3.902 -2.253 0.000) 4.506 3.355 ( -2.166 -1.250 0.000) 2.501 3.374 ( -1.045 -0.604 0.000) 1.207 3.675 ( -2.478 -1.431 0.000) 2.861 3.689 ( -18.459 -10.657 0.000) 21.315 3.994 ( -1.292 -0.746 0.000) 1.492 4.415 ( -3.923 -2.265 0.000) 4.529 4.528 ( 9.677 5.587 0.000) 11.174 4.698 ( 5.532 3.194 0.000) 6.387 5.037 ( 7.092 4.095 0.000) 8.190 5.245 ( -5.171 -2.986 0.000) 5.971 5.343 ( 0.584 0.337 0.000) 0.675 5.560 ( -0.560 -0.324 0.000) 0.647 5.922 ( 0.816 0.471 0.000) 0.942 6.022 ( 6.603 3.812 0.000) 7.625 6.387 ( -13.362 -7.714 0.000) 15.429 6.398 ( -3.457 -1.996 0.000) 3.992 6.571 ( 3.766 2.175 0.000) 4.349 6.703 ( 5.925 3.421 0.000) 6.841 7.015 ( -3.705 -2.139 0.000) 4.278 7.057 ( -3.096 -1.787 0.000) 3.575 7.231 ( -7.535 -4.350 0.000) 8.700 7.540 ( -3.912 -2.259 0.000) 4.518 7.959 ( -9.793 -5.654 0.000) 11.308 8.062 ( -7.901 -4.561 0.000) 9.123 8.510 ( -13.120 -7.575 0.000) 15.150 8.778 ( -5.258 -3.036 0.000) 6.072 9.133 ( 0.245 0.141 0.000) 0.282 10.038 ( 8.974 5.181 0.000) 10.363 10.880 ( -5.472 -3.159 0.000) 6.318 11.067 ( 2.652 1.531 0.000) 3.063 11.131 ( 0.456 0.263 0.000) 0.526 11.228 ( 1.595 0.921 0.000) 1.841 11.360 ( 2.272 1.312 0.000) 2.623 11.410 ( 0.262 0.151 0.000) 0.302 11.621 ( 0.501 0.289 0.000) 0.578 11.855 ( 16.097 9.294 0.000) 18.587 11.889 ( 16.853 9.730 0.000) 19.460 12.090 ( -6.388 -3.688 0.000) 7.376 13.128 ( 12.674 7.317 0.000) 14.634 13.438 ( -0.511 -0.295 0.000) 0.591 13.612 ( 3.904 2.254 0.000) 4.508 14.321 ( 2.155 1.244 0.000) 2.488 14.632 ( 3.776 2.180 0.000) 4.360 14.632 ( 5.402 3.119 0.000) 6.238 14.637 ( -3.277 -1.892 0.000) 3.784 14.903 ( -9.505 -5.488 0.000) 10.976 15.272 ( -1.100 -0.635 0.000) 1.270 15.343 ( 0.157 0.091 0.000) 0.181 15.843 ( -2.740 -1.582 0.000) 3.164 15.980 ( -4.223 -2.438 0.000) 4.877 16.061 ( -2.976 -1.718 0.000) 3.437 16.546 ( 0.924 0.534 0.000) 1.067 18.394 ( 1.202 0.694 0.000) 1.388 18.395 ( -1.335 -0.771 0.000) 1.542 21.867 ( -3.108 -1.794 0.000) 3.589 21.887 ( -5.564 -3.213 0.000) 6.425 21.942 ( 3.194 1.844 0.000) 3.688 22.680 ( -3.498 -2.020 0.000) 4.039 27.026 ( 1.692 0.977 0.000) 1.953 27.361 ( 2.038 1.177 0.000) 2.354 27.660 ( -8.878 -5.126 0.000) 10.251 27.883 ( 0.274 0.158 0.000) 0.316 27.903 ( 1.037 0.599 0.000) 1.198 28.476 ( -0.641 -0.370 0.000) 0.740 28.508 ( 1.077 0.622 0.000) 1.244 28.550 ( 1.143 0.660 0.000) 1.320 28.737 ( 3.470 2.003 0.000) 4.007 29.113 ( 0.495 0.286 0.000) 0.571 29.224 ( 4.945 2.855 0.000) 5.710 29.860 ( 0.530 0.306 0.000) 0.612 30.115 ( -0.354 -0.205 0.000) 0.409 30.221 ( 4.172 2.409 0.000) 4.818 30.403 ( 7.606 4.392 0.000) 8.783 30.418 ( -1.007 -0.581 0.000) 1.163 32.113 ( -1.666 -0.962 0.000) 1.924 32.334 ( -14.423 -8.327 0.000) 16.654 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -9.025 -5.211 0.000) 10.421 1.722 ( 14.036 8.103 0.000) 16.207 1.780 ( 2.244 1.296 0.000) 2.591 1.990 ( -4.248 -2.453 0.000) 4.905 2.001 ( 6.799 3.925 0.000) 7.851 2.091 ( 2.601 1.502 0.000) 3.003 2.854 ( 5.472 3.159 0.000) 6.318 3.113 ( -19.355 -11.175 0.000) 22.350 3.191 ( -5.401 -3.118 0.000) 6.236 3.323 ( -3.112 -1.797 0.000) 3.594 3.438 ( -2.230 -1.288 0.000) 2.575 3.891 ( 24.091 13.909 0.000) 27.818 3.955 ( -1.831 -1.057 0.000) 2.115 4.325 ( -4.112 -2.374 0.000) 4.748 4.746 ( 8.742 5.047 0.000) 10.095 4.840 ( 7.446 4.299 0.000) 8.598 5.202 ( 1.917 1.107 0.000) 2.214 5.274 ( 11.848 6.841 0.000) 13.681 5.398 ( 4.510 2.604 0.000) 5.208 5.550 ( -0.065 -0.037 0.000) 0.075 5.882 ( -4.620 -2.667 0.000) 5.335 6.054 ( -17.056 -9.847 0.000) 19.695 6.167 ( 6.626 3.826 0.000) 7.651 6.363 ( 0.782 0.452 0.000) 0.903 6.633 ( 1.725 0.996 0.000) 1.992 6.770 ( -0.660 -0.381 0.000) 0.763 6.924 ( -3.470 -2.003 0.000) 4.006 6.989 ( -2.628 -1.517 0.000) 3.035 7.079 ( -7.098 -4.098 0.000) 8.196 7.437 ( -4.826 -2.786 0.000) 5.573 7.737 ( -9.302 -5.371 0.000) 10.741 7.848 ( -10.059 -5.808 0.000) 11.615 8.329 ( -4.383 -2.530 0.000) 5.061 8.671 ( -4.321 -2.495 0.000) 4.990 9.141 ( 0.431 0.249 0.000) 0.497 10.177 ( 4.151 2.397 0.000) 4.793 10.789 ( -2.613 -1.509 0.000) 3.018 11.138 ( 3.833 2.213 0.000) 4.426 11.173 ( 3.057 1.765 0.000) 3.530 11.255 ( 0.862 0.497 0.000) 0.995 11.402 ( -1.242 -0.717 0.000) 1.434 11.412 ( 2.266 1.308 0.000) 2.616 11.582 ( -3.667 -2.117 0.000) 4.235 11.958 ( -5.112 -2.951 0.000) 5.902 12.124 ( 8.161 4.712 0.000) 9.423 12.259 ( 15.464 8.928 0.000) 17.856 13.440 ( 15.309 8.839 0.000) 17.677 13.458 ( 3.067 1.771 0.000) 3.542 13.734 ( 6.361 3.672 0.000) 7.345 14.276 ( -8.065 -4.657 0.000) 9.313 14.510 ( -8.284 -4.783 0.000) 9.566 14.679 ( 0.582 0.336 0.000) 0.672 14.737 ( -3.648 -2.106 0.000) 4.212 14.743 ( 4.209 2.430 0.000) 4.860 15.288 ( 2.335 1.348 0.000) 2.696 15.366 ( 2.053 1.185 0.000) 2.370 15.770 ( -3.844 -2.219 0.000) 4.438 15.891 ( -3.513 -2.028 0.000) 4.056 15.995 ( -2.822 -1.629 0.000) 3.258 16.551 ( -0.399 -0.230 0.000) 0.461 18.396 ( 1.267 0.732 0.000) 1.463 18.423 ( 1.315 0.759 0.000) 1.518 21.754 ( -5.961 -3.441 0.000) 6.883 21.798 ( -2.917 -1.684 0.000) 3.368 22.015 ( 3.044 1.757 0.000) 3.515 22.606 ( -2.979 -1.720 0.000) 3.439 27.058 ( 0.997 0.575 0.000) 1.151 27.407 ( 1.976 1.141 0.000) 2.282 27.493 ( -5.833 -3.368 0.000) 6.735 27.889 ( 0.239 0.138 0.000) 0.275 27.925 ( 0.924 0.533 0.000) 1.066 28.462 ( -0.559 -0.323 0.000) 0.646 28.524 ( 0.389 0.225 0.000) 0.450 28.566 ( 0.358 0.206 0.000) 0.413 28.827 ( 4.337 2.504 0.000) 5.008 29.124 ( 0.429 0.248 0.000) 0.495 29.336 ( 4.835 2.791 0.000) 5.583 29.869 ( 0.225 0.130 0.000) 0.260 30.091 ( -1.770 -1.022 0.000) 2.044 30.318 ( 4.352 2.513 0.000) 5.026 30.406 ( -0.076 -0.044 0.000) 0.088 30.539 ( 4.549 2.626 0.000) 5.252 32.027 ( -12.553 -7.247 0.000) 14.495 32.074 ( -1.714 -0.990 0.000) 1.979 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -5.188 -2.995 0.000) 5.990 1.726 ( -2.512 -1.450 0.000) 2.900 1.892 ( 2.535 1.464 0.000) 2.927 1.924 ( -1.539 -0.889 0.000) 1.777 2.150 ( 2.205 1.273 0.000) 2.546 2.222 ( 7.290 4.209 0.000) 8.418 2.769 ( -9.175 -5.297 0.000) 10.594 2.825 ( -2.721 -1.571 0.000) 3.142 3.083 ( -3.447 -1.990 0.000) 3.980 3.270 ( -1.245 -0.719 0.000) 1.437 3.424 ( -0.069 -0.040 0.000) 0.080 3.926 ( -0.735 -0.424 0.000) 0.849 4.247 ( -2.371 -1.369 0.000) 2.738 4.402 ( 14.684 8.478 0.000) 16.956 4.862 ( 2.036 1.175 0.000) 2.351 5.055 ( 12.559 7.251 0.000) 14.502 5.330 ( 7.436 4.293 0.000) 8.586 5.453 ( 3.146 1.816 0.000) 3.632 5.508 ( 3.841 2.218 0.000) 4.435 5.578 ( 2.451 1.415 0.000) 2.830 5.651 ( -17.788 -10.270 0.000) 20.540 5.735 ( -7.104 -4.102 0.000) 8.203 6.302 ( 4.786 2.763 0.000) 5.526 6.413 ( 2.529 1.460 0.000) 2.921 6.651 ( 0.182 0.105 0.000) 0.210 6.681 ( -4.877 -2.816 0.000) 5.632 6.894 ( -0.162 -0.093 0.000) 0.187 6.924 ( -5.483 -3.166 0.000) 6.332 6.953 ( -0.665 -0.384 0.000) 0.768 7.358 ( -1.941 -1.121 0.000) 2.242 7.593 ( -3.364 -1.942 0.000) 3.885 7.680 ( -4.349 -2.511 0.000) 5.021 8.276 ( -0.986 -0.569 0.000) 1.138 8.601 ( -1.754 -1.013 0.000) 2.026 9.149 ( 0.219 0.126 0.000) 0.253 10.233 ( 1.177 0.680 0.000) 1.360 10.757 ( -0.536 -0.310 0.000) 0.619 11.229 ( 3.963 2.288 0.000) 4.576 11.249 ( 3.095 1.787 0.000) 3.574 11.267 ( 0.232 0.134 0.000) 0.268 11.351 ( -3.061 -1.767 0.000) 3.535 11.450 ( 0.973 0.561 0.000) 1.123 11.489 ( -3.643 -2.103 0.000) 4.206 11.881 ( -1.795 -1.036 0.000) 2.073 12.229 ( 2.031 1.172 0.000) 2.345 12.505 ( 5.980 3.453 0.000) 6.905 13.592 ( 8.212 4.741 0.000) 9.483 13.753 ( 10.797 6.234 0.000) 12.467 13.849 ( 3.596 2.076 0.000) 4.153 14.013 ( -12.346 -7.128 0.000) 14.255 14.302 ( -8.816 -5.090 0.000) 10.180 14.677 ( -0.315 -0.182 0.000) 0.364 14.723 ( 0.545 0.314 0.000) 0.629 14.805 ( 1.363 0.787 0.000) 1.573 15.341 ( 1.664 0.961 0.000) 1.921 15.423 ( 2.306 1.331 0.000) 2.663 15.690 ( -2.739 -1.581 0.000) 3.162 15.837 ( -1.276 -0.737 0.000) 1.474 15.949 ( -1.181 -0.682 0.000) 1.364 16.538 ( -0.487 -0.281 0.000) 0.563 18.429 ( 1.117 0.645 0.000) 1.289 18.445 ( 0.580 0.335 0.000) 0.669 21.654 ( -2.622 -1.514 0.000) 3.027 21.750 ( -1.192 -0.688 0.000) 1.376 22.064 ( 1.216 0.702 0.000) 1.404 22.559 ( -1.155 -0.667 0.000) 1.334 27.068 ( 0.061 0.035 0.000) 0.070 27.412 ( -1.673 -0.966 0.000) 1.931 27.440 ( 0.828 0.478 0.000) 0.956 27.892 ( 0.094 0.054 0.000) 0.108 27.940 ( 0.368 0.213 0.000) 0.425 28.453 ( -0.220 -0.127 0.000) 0.254 28.528 ( 0.063 0.037 0.000) 0.073 28.569 ( 0.034 0.020 0.000) 0.039 28.904 ( 2.073 1.197 0.000) 2.393 29.131 ( 0.168 0.097 0.000) 0.194 29.416 ( 2.084 1.203 0.000) 2.407 29.871 ( -0.008 -0.005 0.000) 0.010 30.053 ( -1.181 -0.682 0.000) 1.364 30.393 ( 1.982 1.144 0.000) 2.288 30.409 ( 0.212 0.122 0.000) 0.245 30.601 ( 1.243 0.718 0.000) 1.435 31.826 ( -4.984 -2.877 0.000) 5.754 32.045 ( -0.751 -0.434 0.000) 0.868 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 11.898 20.607 0.000) 23.795 1.169 ( 16.098 27.883 0.000) 32.197 1.682 ( -3.173 -5.496 0.000) 6.346 1.983 ( 8.126 14.074 0.000) 16.252 2.042 ( 20.861 36.132 0.000) 41.722 2.068 ( -4.674 -8.096 0.000) 9.349 2.144 ( -1.409 -2.440 0.000) 2.818 3.315 ( -2.060 -3.569 0.000) 4.121 3.367 ( -0.415 -0.719 0.000) 0.831 3.411 ( 1.886 3.266 0.000) 3.772 3.666 ( -4.630 -8.019 0.000) 9.260 3.787 ( -8.777 -15.203 0.000) 17.554 4.031 ( 0.613 1.062 0.000) 1.226 4.434 ( -2.453 -4.248 0.000) 4.906 4.447 ( 3.151 5.457 0.000) 6.302 4.653 ( 2.253 3.901 0.000) 4.505 5.009 ( 1.312 2.272 0.000) 2.624 5.221 ( -5.105 -8.842 0.000) 10.209 5.370 ( 1.350 2.338 0.000) 2.700 5.641 ( 2.331 4.037 0.000) 4.661 5.899 ( 1.565 2.710 0.000) 3.129 5.978 ( 2.917 5.053 0.000) 5.834 6.347 ( -6.554 -11.352 0.000) 13.108 6.522 ( -3.461 -5.994 0.000) 6.921 6.543 ( 2.145 3.715 0.000) 4.290 6.666 ( 3.890 6.737 0.000) 7.780 7.026 ( -2.462 -4.264 0.000) 4.924 7.084 ( -0.847 -1.466 0.000) 1.693 7.275 ( -4.999 -8.659 0.000) 9.998 7.563 ( -1.693 -2.932 0.000) 3.386 8.024 ( -4.345 -7.525 0.000) 8.689 8.101 ( -3.625 -6.279 0.000) 7.251 8.573 ( -10.112 -17.515 0.000) 20.225 8.844 ( -1.938 -3.357 0.000) 3.877 9.089 ( -1.855 -3.213 0.000) 3.710 10.010 ( 7.692 13.323 0.000) 15.384 10.932 ( -2.647 -4.584 0.000) 5.293 11.019 ( -0.149 -0.258 0.000) 0.297 11.142 ( 0.219 0.379 0.000) 0.437 11.233 ( 1.548 2.681 0.000) 3.096 11.341 ( 0.831 1.439 0.000) 1.661 11.408 ( 0.285 0.494 0.000) 0.571 11.615 ( 1.224 2.120 0.000) 2.448 11.735 ( 9.037 15.652 0.000) 18.074 11.800 ( 9.744 16.877 0.000) 19.488 12.127 ( -3.542 -6.134 0.000) 7.083 13.059 ( 6.364 11.023 0.000) 12.728 13.442 ( 0.330 0.572 0.000) 0.661 13.585 ( 0.580 1.005 0.000) 1.160 14.313 ( 2.185 3.784 0.000) 4.369 14.573 ( 1.394 2.414 0.000) 2.787 14.637 ( 4.194 7.264 0.000) 8.388 14.658 ( -0.900 -1.559 0.000) 1.800 14.949 ( -5.836 -10.108 0.000) 11.671 15.258 ( -2.442 -4.229 0.000) 4.883 15.366 ( 1.209 2.095 0.000) 2.419 15.859 ( -1.322 -2.290 0.000) 2.644 16.005 ( -2.292 -3.969 0.000) 4.583 16.078 ( -1.623 -2.810 0.000) 3.245 16.538 ( 0.592 1.026 0.000) 1.184 18.380 ( -0.283 -0.491 0.000) 0.566 18.412 ( -0.232 -0.402 0.000) 0.464 21.875 ( -1.405 -2.433 0.000) 2.809 21.916 ( -0.632 -1.094 0.000) 1.263 21.943 ( -0.468 -0.810 0.000) 0.936 22.694 ( -2.261 -3.916 0.000) 4.522 27.013 ( 0.783 1.355 0.000) 1.565 27.341 ( 0.434 0.752 0.000) 0.868 27.719 ( -4.660 -8.071 0.000) 9.320 27.877 ( -0.083 -0.144 0.000) 0.167 27.901 ( 0.803 1.390 0.000) 1.605 28.480 ( -0.354 -0.613 0.000) 0.708 28.502 ( 0.670 1.160 0.000) 1.340 28.543 ( 0.864 1.496 0.000) 1.727 28.719 ( 1.758 3.045 0.000) 3.516 29.113 ( 0.418 0.723 0.000) 0.835 29.193 ( 2.505 4.339 0.000) 5.010 29.857 ( 0.250 0.434 0.000) 0.501 30.108 ( 0.315 0.545 0.000) 0.630 30.218 ( 1.994 3.453 0.000) 3.988 30.348 ( 4.537 7.858 0.000) 9.073 30.433 ( 0.022 0.038 0.000) 0.044 32.113 ( -1.404 -2.432 0.000) 2.809 32.417 ( -7.966 -13.798 0.000) 15.932 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -4.304 -4.438 0.000) 6.182 1.634 ( 12.004 18.198 0.000) 21.800 1.757 ( 7.221 11.926 0.000) 13.942 1.898 ( -2.533 -9.912 0.000) 10.230 2.063 ( 2.143 1.676 0.000) 2.721 2.105 ( -2.509 2.646 0.000) 3.647 2.749 ( 16.182 17.183 0.000) 23.603 3.225 ( -4.216 -4.963 0.000) 6.512 3.297 ( -9.980 -6.969 0.000) 12.173 3.406 ( -6.437 1.385 0.000) 6.584 3.464 ( -7.600 -9.286 0.000) 12.000 3.684 ( 14.714 8.649 0.000) 17.068 3.996 ( -3.756 -1.609 0.000) 4.086 4.335 ( -2.861 -5.706 0.000) 6.383 4.584 ( 9.396 0.732 0.000) 9.425 4.761 ( 5.934 4.149 0.000) 7.240 5.075 ( 4.045 -3.491 0.000) 5.343 5.228 ( 7.219 9.474 0.000) 11.911 5.444 ( 0.156 9.439 0.000) 9.440 5.684 ( -4.205 9.109 0.000) 10.032 5.925 ( -1.612 0.262 0.000) 1.633 6.075 ( 5.793 0.982 0.000) 5.876 6.093 ( -6.608 -17.311 0.000) 18.529 6.410 ( -4.828 -1.419 0.000) 5.032 6.613 ( 2.412 2.235 0.000) 3.288 6.746 ( 1.099 -0.654 0.000) 1.279 6.931 ( -2.407 -4.493 0.000) 5.097 7.053 ( -2.591 0.628 0.000) 2.666 7.120 ( -5.070 -7.210 0.000) 8.814 7.490 ( -3.630 -2.450 0.000) 4.380 7.856 ( -8.754 -5.019 0.000) 10.091 7.924 ( -7.905 -9.380 0.000) 12.267 8.308 ( -3.955 -11.856 0.000) 12.498 8.765 ( -5.753 0.608 0.000) 5.785 9.044 ( 3.029 -7.898 0.000) 8.459 10.218 ( 2.722 11.827 0.000) 12.136 10.837 ( -4.251 -1.573 0.000) 4.533 11.045 ( 4.340 -1.702 0.000) 4.662 11.179 ( 1.458 3.438 0.000) 3.734 11.266 ( 0.107 1.262 0.000) 1.267 11.376 ( 1.729 1.406 0.000) 2.229 11.411 ( -0.438 -0.199 0.000) 0.481 11.614 ( -1.823 -1.135 0.000) 2.148 12.004 ( -4.498 -4.875 0.000) 6.633 12.070 ( 12.919 13.566 0.000) 18.733 12.121 ( 10.123 13.648 0.000) 16.992 13.253 ( 7.802 2.982 0.000) 8.353 13.516 ( 2.351 10.075 0.000) 10.346 13.635 ( 6.052 0.601 0.000) 6.082 14.359 ( -2.234 1.793 0.000) 2.864 14.589 ( -5.849 -3.308 0.000) 6.720 14.604 ( 2.002 -2.351 0.000) 3.088 14.736 ( -4.529 -11.270 0.000) 12.146 14.784 ( 3.041 9.387 0.000) 9.868 15.193 ( 1.087 -5.420 0.000) 5.528 15.426 ( 0.778 6.576 0.000) 6.622 15.804 ( -2.506 -2.162 0.000) 3.310 15.922 ( -3.069 -3.411 0.000) 4.589 16.017 ( -2.306 -2.823 0.000) 3.645 16.543 ( -0.054 -1.233 0.000) 1.234 18.362 ( 0.379 -1.577 0.000) 1.622 18.442 ( 1.080 3.528 0.000) 3.689 21.818 ( -2.422 -2.493 0.000) 3.476 21.826 ( -5.016 -3.478 0.000) 6.104 21.985 ( 2.392 2.113 0.000) 3.192 22.614 ( -2.178 -4.541 0.000) 5.036 27.037 ( 1.121 -0.133 0.000) 1.128 27.335 ( 0.483 -4.403 0.000) 4.430 27.598 ( -4.137 0.035 0.000) 4.137 27.873 ( 0.275 -0.885 0.000) 0.927 27.931 ( 0.706 2.043 0.000) 2.162 28.467 ( -0.476 -0.575 0.000) 0.747 28.514 ( 0.279 -0.295 0.000) 0.406 28.568 ( 0.507 1.177 0.000) 1.281 28.800 ( 3.361 4.643 0.000) 5.732 29.129 ( 0.234 1.289 0.000) 1.310 29.289 ( 4.050 3.713 0.000) 5.494 29.863 ( 0.128 -0.258 0.000) 0.288 30.112 ( -0.793 0.084 0.000) 0.797 30.276 ( 2.302 2.027 0.000) 3.067 30.451 ( 0.239 4.966 0.000) 4.972 30.498 ( 4.372 5.349 0.000) 6.908 32.055 ( -1.059 -5.119 0.000) 5.227 32.129 ( -10.596 -12.410 0.000) 16.318 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -7.179 -6.222 0.000) 9.500 1.710 ( -2.823 -7.385 0.000) 7.906 1.878 ( 3.781 6.064 0.000) 7.146 2.013 ( 0.402 8.759 0.000) 8.768 2.100 ( 2.360 -1.080 0.000) 2.595 2.186 ( 5.621 11.433 0.000) 12.740 2.850 ( -2.835 -3.627 0.000) 4.603 2.922 ( -16.855 -8.397 0.000) 18.831 3.113 ( -4.226 -5.079 0.000) 6.607 3.370 ( -4.602 9.260 0.000) 10.340 3.400 ( 0.882 -2.962 0.000) 3.090 3.922 ( -0.734 -4.674 0.000) 4.731 4.191 ( 20.857 12.501 0.000) 24.317 4.250 ( 1.428 -1.227 0.000) 1.883 4.712 ( 7.431 -5.029 0.000) 8.973 4.924 ( 9.580 4.233 0.000) 10.473 5.192 ( 10.956 2.754 0.000) 11.297 5.453 ( 6.520 8.379 0.000) 10.617 5.491 ( -5.371 0.950 0.000) 5.454 5.690 ( -6.369 10.967 0.000) 12.682 5.830 ( -8.003 -2.514 0.000) 8.389 5.844 ( -7.228 -4.907 0.000) 8.737 6.178 ( 7.574 -3.573 0.000) 8.374 6.373 ( 1.715 -0.641 0.000) 1.831 6.630 ( -0.467 -4.706 0.000) 4.729 6.716 ( -0.591 0.045 0.000) 0.593 6.894 ( -0.205 -0.451 0.000) 0.495 6.951 ( -5.885 -9.360 0.000) 11.056 7.015 ( -3.640 2.632 0.000) 4.492 7.411 ( -4.277 0.098 0.000) 4.278 7.659 ( -7.443 -3.984 0.000) 8.442 7.743 ( -5.853 -3.421 0.000) 6.779 8.201 ( 2.008 -9.366 0.000) 9.578 8.683 ( -5.443 2.422 0.000) 5.958 9.033 ( 5.437 -9.684 0.000) 11.106 10.327 ( -2.480 11.338 0.000) 11.606 10.775 ( -2.160 -0.371 0.000) 2.191 11.123 ( 6.514 -1.347 0.000) 6.652 11.246 ( 2.058 3.747 0.000) 4.275 11.269 ( 0.458 -1.194 0.000) 1.279 11.378 ( -2.271 -2.108 0.000) 3.098 11.416 ( 1.346 1.169 0.000) 1.783 11.551 ( -4.209 -0.515 0.000) 4.240 11.904 ( -2.876 -2.685 0.000) 3.935 12.292 ( 0.230 12.169 0.000) 12.171 12.425 ( 10.703 9.050 0.000) 14.017 13.390 ( 10.873 -3.705 0.000) 11.487 13.676 ( 7.673 3.018 0.000) 8.246 13.783 ( 5.293 7.496 0.000) 9.176 14.213 ( -12.707 -2.202 0.000) 12.896 14.393 ( -9.111 -7.489 0.000) 11.793 14.599 ( 2.305 -5.413 0.000) 5.884 14.677 ( 2.953 -3.185 0.000) 4.344 14.883 ( -1.629 8.369 0.000) 8.526 15.209 ( 6.165 -4.549 0.000) 7.662 15.491 ( -0.886 5.461 0.000) 5.533 15.750 ( -3.337 1.962 0.000) 3.871 15.853 ( -1.966 -1.931 0.000) 2.756 15.960 ( -1.580 -1.919 0.000) 2.486 16.517 ( 0.159 -3.531 0.000) 3.534 18.365 ( 1.843 -2.082 0.000) 2.780 18.498 ( 0.176 5.137 0.000) 5.140 21.711 ( -4.990 -1.526 0.000) 5.218 21.765 ( -1.912 -0.963 0.000) 2.141 22.039 ( 2.284 0.452 0.000) 2.328 22.548 ( -0.628 -3.965 0.000) 4.015 27.040 ( 1.127 -2.975 0.000) 3.181 27.292 ( 1.620 -6.483 0.000) 6.682 27.579 ( -3.204 6.567 0.000) 7.307 27.870 ( 0.706 -1.520 0.000) 1.676 27.958 ( -0.057 2.287 0.000) 2.287 28.455 ( -0.302 -0.407 0.000) 0.507 28.510 ( 0.451 -1.430 0.000) 1.499 28.581 ( -0.171 1.091 0.000) 1.104 28.899 ( 2.372 4.864 0.000) 5.411 29.143 ( -0.322 1.657 0.000) 1.688 29.381 ( 3.461 1.734 0.000) 3.871 29.854 ( 0.221 -1.987 0.000) 1.999 30.085 ( -2.091 0.217 0.000) 2.103 30.330 ( 2.391 0.496 0.000) 2.442 30.515 ( -0.952 8.523 0.000) 8.576 30.587 ( 1.123 3.540 0.000) 3.714 31.878 ( -7.065 -7.747 0.000) 10.485 31.993 ( 1.212 -7.602 0.000) 7.698 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.390 -0.676 0.000) 0.780 1.650 ( 2.391 -4.142 0.000) 4.782 1.923 ( -0.610 1.056 0.000) 1.219 2.053 ( -6.797 11.772 0.000) 13.593 2.117 ( 2.234 -3.870 0.000) 4.469 2.321 ( -3.192 5.528 0.000) 6.384 2.718 ( -0.029 0.049 0.000) 0.057 2.792 ( 1.391 -2.409 0.000) 2.781 3.042 ( 1.222 -2.117 0.000) 2.445 3.384 ( -7.471 12.940 0.000) 14.942 3.394 ( 1.820 -3.153 0.000) 3.640 3.894 ( 2.641 -4.574 0.000) 5.282 4.193 ( 1.886 -3.266 0.000) 3.772 4.522 ( -1.812 3.138 0.000) 3.624 4.744 ( 4.250 -7.362 0.000) 8.500 5.176 ( 4.396 -7.614 0.000) 8.792 5.247 ( 2.246 -3.890 0.000) 4.491 5.370 ( 0.291 -0.504 0.000) 0.582 5.529 ( -0.492 0.851 0.000) 0.983 5.686 ( -4.683 8.111 0.000) 9.366 5.715 ( -2.780 4.814 0.000) 5.559 5.802 ( -7.462 12.924 0.000) 14.923 6.230 ( 5.090 -8.817 0.000) 10.181 6.409 ( 1.206 -2.089 0.000) 2.412 6.582 ( 2.617 -4.533 0.000) 5.234 6.722 ( -2.450 4.244 0.000) 4.900 6.823 ( 3.723 -6.448 0.000) 7.445 6.891 ( 0.121 -0.210 0.000) 0.242 6.995 ( -2.182 3.780 0.000) 4.364 7.371 ( -1.432 2.480 0.000) 2.864 7.581 ( -0.045 0.079 0.000) 0.091 7.676 ( -1.121 1.941 0.000) 2.242 8.175 ( 4.712 -8.162 0.000) 9.425 8.647 ( -2.458 4.257 0.000) 4.916 9.032 ( 5.853 -10.137 0.000) 11.705 10.360 ( -5.935 10.279 0.000) 11.869 10.756 ( -0.090 0.156 0.000) 0.180 11.196 ( 2.416 -4.184 0.000) 4.831 11.266 ( 1.137 -1.969 0.000) 2.273 11.277 ( -0.015 0.026 0.000) 0.031 11.339 ( -0.223 0.387 0.000) 0.446 11.434 ( -0.112 0.193 0.000) 0.223 11.501 ( -1.933 3.348 0.000) 3.866 11.867 ( 0.346 -0.600 0.000) 0.693 12.348 ( -5.739 9.941 0.000) 11.479 12.563 ( -1.718 2.976 0.000) 3.437 13.515 ( 6.686 -11.581 0.000) 13.373 13.720 ( 2.792 -4.835 0.000) 5.583 13.906 ( -0.686 1.189 0.000) 1.373 14.073 ( -5.103 8.838 0.000) 10.205 14.237 ( 0.323 -0.559 0.000) 0.645 14.590 ( 3.300 -5.717 0.000) 6.601 14.693 ( 1.680 -2.909 0.000) 3.360 14.904 ( -3.603 6.241 0.000) 7.206 15.254 ( 2.888 -5.002 0.000) 5.776 15.500 ( -0.702 1.217 0.000) 1.405 15.736 ( -4.082 7.070 0.000) 8.164 15.827 ( 0.257 -0.446 0.000) 0.514 15.936 ( 0.309 -0.535 0.000) 0.618 16.498 ( 2.163 -3.746 0.000) 4.326 18.372 ( 1.689 -2.925 0.000) 3.377 18.527 ( -2.572 4.455 0.000) 5.144 21.659 ( -0.802 1.388 0.000) 1.603 21.744 ( -0.361 0.626 0.000) 0.722 22.061 ( 0.661 -1.145 0.000) 1.322 22.523 ( 1.563 -2.708 0.000) 3.127 27.032 ( 2.264 -3.922 0.000) 4.529 27.276 ( 3.019 -5.229 0.000) 6.038 27.587 ( -4.207 7.287 0.000) 8.415 27.868 ( 0.989 -1.713 0.000) 1.978 27.969 ( -1.127 1.952 0.000) 2.255 28.450 ( 0.094 -0.163 0.000) 0.188 28.506 ( 0.945 -1.637 0.000) 1.890 28.584 ( -0.578 1.002 0.000) 1.157 28.945 ( -1.702 2.948 0.000) 3.404 29.148 ( -0.919 1.592 0.000) 1.838 29.420 ( 0.432 -0.749 0.000) 0.864 29.844 ( 1.448 -2.508 0.000) 2.896 30.066 ( -0.862 1.492 0.000) 1.723 30.354 ( 0.296 -0.513 0.000) 0.592 30.554 ( -4.168 7.219 0.000) 8.335 30.610 ( -1.682 2.914 0.000) 3.365 31.779 ( 1.118 -1.937 0.000) 2.237 31.964 ( 4.423 -7.660 0.000) 8.845 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -5.101 -8.835 0.000) 10.202 1.698 ( -4.662 -8.075 0.000) 9.324 1.875 ( 3.660 6.339 0.000) 7.319 2.043 ( 7.765 13.449 0.000) 15.529 2.076 ( -0.163 -0.282 0.000) 0.326 2.210 ( 5.237 9.071 0.000) 10.475 2.852 ( -2.637 -4.567 0.000) 5.273 3.069 ( -8.359 -14.479 0.000) 16.719 3.119 ( -3.640 -6.305 0.000) 7.280 3.365 ( -2.156 -3.734 0.000) 4.312 3.498 ( 5.911 10.238 0.000) 11.822 3.880 ( -5.091 -8.818 0.000) 10.182 4.021 ( 12.722 22.035 0.000) 25.443 4.238 ( -1.954 -3.385 0.000) 3.908 4.631 ( 2.654 4.597 0.000) 5.308 4.858 ( 3.197 5.538 0.000) 6.395 5.097 ( 3.682 6.378 0.000) 7.365 5.436 ( 5.877 10.180 0.000) 11.754 5.596 ( -1.258 -2.180 0.000) 2.517 5.808 ( 1.246 2.158 0.000) 2.492 5.828 ( -1.223 -2.119 0.000) 2.446 5.938 ( 0.179 0.311 0.000) 0.359 6.049 ( -1.384 -2.397 0.000) 2.768 6.361 ( -1.712 -2.965 0.000) 3.423 6.602 ( -3.154 -5.463 0.000) 6.308 6.720 ( 1.267 2.194 0.000) 2.533 6.894 ( -0.242 -0.419 0.000) 0.484 6.955 ( -6.029 -10.443 0.000) 12.059 7.064 ( 0.167 0.290 0.000) 0.335 7.456 ( -0.766 -1.326 0.000) 1.531 7.715 ( -5.202 -9.011 0.000) 10.405 7.784 ( -2.961 -5.128 0.000) 5.922 8.118 ( -4.171 -7.224 0.000) 8.341 8.768 ( -0.603 -1.045 0.000) 1.207 8.902 ( -3.237 -5.607 0.000) 6.474 10.419 ( 4.909 8.502 0.000) 9.818 10.802 ( -1.301 -2.253 0.000) 2.601 11.047 ( 1.290 2.234 0.000) 2.580 11.242 ( -1.556 -2.695 0.000) 3.111 11.247 ( 2.064 3.575 0.000) 4.128 11.386 ( -1.576 -2.730 0.000) 3.152 11.431 ( 1.840 3.187 0.000) 3.680 11.588 ( -0.690 -1.195 0.000) 1.380 11.916 ( -2.444 -4.232 0.000) 4.887 12.363 ( 6.965 12.064 0.000) 13.930 12.370 ( 9.220 15.970 0.000) 18.440 13.270 ( -0.069 -0.119 0.000) 0.137 13.610 ( 0.912 1.579 0.000) 1.823 13.786 ( 6.574 11.387 0.000) 13.148 14.318 ( -4.257 -7.374 0.000) 8.514 14.448 ( -6.505 -11.267 0.000) 13.010 14.550 ( -1.682 -2.913 0.000) 3.363 14.612 ( 0.183 0.317 0.000) 0.366 14.954 ( 3.903 6.761 0.000) 7.807 15.118 ( -0.471 -0.815 0.000) 0.941 15.524 ( 0.970 1.680 0.000) 1.940 15.796 ( 1.491 2.583 0.000) 2.983 15.860 ( -1.659 -2.874 0.000) 3.319 15.964 ( -1.438 -2.490 0.000) 2.875 16.493 ( -2.204 -3.818 0.000) 4.409 18.340 ( -0.405 -0.702 0.000) 0.810 18.522 ( 2.585 4.477 0.000) 5.170 21.742 ( -2.656 -4.600 0.000) 5.312 21.794 ( -0.338 -0.585 0.000) 0.676 22.014 ( 0.521 0.902 0.000) 1.041 22.529 ( -2.248 -3.893 0.000) 4.496 27.008 ( -1.695 -2.935 0.000) 3.390 27.251 ( -1.705 -2.953 0.000) 3.409 27.638 ( 1.756 3.041 0.000) 3.511 27.856 ( -0.504 -0.872 0.000) 1.007 27.971 ( 1.104 1.912 0.000) 2.208 28.456 ( -0.311 -0.540 0.000) 0.623 28.499 ( -0.620 -1.074 0.000) 1.240 28.588 ( 0.468 0.811 0.000) 0.937 28.905 ( 3.392 5.874 0.000) 6.783 29.157 ( 0.882 1.528 0.000) 1.764 29.356 ( 1.793 3.105 0.000) 3.585 29.841 ( -1.215 -2.105 0.000) 2.431 30.105 ( -0.516 -0.894 0.000) 1.033 30.315 ( 1.517 2.627 0.000) 3.034 30.537 ( 1.447 2.506 0.000) 2.894 30.637 ( 5.305 9.188 0.000) 10.609 31.901 ( -6.142 -10.638 0.000) 12.284 31.930 ( -4.344 -7.524 0.000) 8.688 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -2.463 -3.935 0.000) 4.642 1.600 ( -0.649 -3.453 0.000) 3.513 1.913 ( 0.623 -1.732 0.000) 1.841 2.065 ( 0.272 -1.608 0.000) 1.631 2.252 ( 1.116 14.578 0.000) 14.620 2.405 ( 3.493 11.221 0.000) 11.752 2.742 ( -1.235 -5.979 0.000) 6.105 2.789 ( -11.101 -6.161 0.000) 12.696 3.011 ( -1.800 -5.075 0.000) 5.385 3.299 ( 2.131 -8.492 0.000) 8.755 3.686 ( -4.437 20.902 0.000) 21.367 3.756 ( 1.846 -9.704 0.000) 9.878 4.152 ( -0.820 -3.083 0.000) 3.190 4.466 ( 15.209 10.038 0.000) 18.223 4.707 ( 0.294 4.113 0.000) 4.124 4.914 ( 3.063 -8.606 0.000) 9.135 5.293 ( 9.730 7.225 0.000) 12.119 5.378 ( -9.042 -4.276 0.000) 10.003 5.560 ( -0.511 2.925 0.000) 2.969 5.725 ( -4.932 -7.091 0.000) 8.638 5.915 ( -5.546 8.456 0.000) 10.113 5.985 ( 1.538 13.137 0.000) 13.227 6.061 ( 5.327 -5.898 0.000) 7.948 6.341 ( 3.157 -1.923 0.000) 3.697 6.507 ( -0.098 -5.689 0.000) 5.690 6.736 ( -4.827 -12.469 0.000) 13.370 6.781 ( 0.569 4.165 0.000) 4.204 6.887 ( -0.106 -0.495 0.000) 0.506 7.061 ( -1.530 1.976 0.000) 2.499 7.439 ( -2.057 3.054 0.000) 3.682 7.593 ( -2.803 -2.373 0.000) 3.672 7.703 ( -1.325 -2.739 0.000) 3.043 8.038 ( 1.626 -6.210 0.000) 6.419 8.726 ( -3.366 1.766 0.000) 3.801 8.851 ( 3.845 -7.947 0.000) 8.828 10.528 ( -1.532 8.407 0.000) 8.545 10.764 ( -1.028 -0.718 0.000) 1.254 11.113 ( 3.905 0.533 0.000) 3.941 11.199 ( 0.942 -4.343 0.000) 4.444 11.276 ( -1.119 -2.093 0.000) 2.373 11.344 ( 0.052 0.303 0.000) 0.308 11.472 ( -0.544 3.158 0.000) 3.205 11.575 ( -1.863 2.726 0.000) 3.302 11.853 ( -0.738 -2.753 0.000) 2.850 12.510 ( -0.088 8.281 0.000) 8.282 12.647 ( 2.001 15.381 0.000) 15.511 13.270 ( 6.268 -9.756 0.000) 11.596 13.660 ( 2.497 0.244 0.000) 2.509 13.887 ( 0.053 -2.016 0.000) 2.017 14.180 ( -2.812 -1.536 0.000) 3.205 14.289 ( -4.942 -0.819 0.000) 5.009 14.507 ( 0.665 -3.732 0.000) 3.791 14.638 ( 1.852 -1.058 0.000) 2.133 14.988 ( -1.591 1.507 0.000) 2.191 15.196 ( 3.715 4.220 0.000) 5.622 15.488 ( -1.298 -4.249 0.000) 4.443 15.820 ( -0.565 -1.489 0.000) 1.592 15.882 ( -0.929 9.665 0.000) 9.710 15.931 ( -0.451 -1.004 0.000) 1.101 16.419 ( 0.246 -6.391 0.000) 6.396 18.333 ( 0.556 -1.232 0.000) 1.352 18.591 ( 0.167 4.057 0.000) 4.061 21.671 ( -1.267 -2.341 0.000) 2.662 21.791 ( -1.778 3.295 0.000) 3.744 22.022 ( 1.360 -2.295 0.000) 2.668 22.478 ( 0.091 -2.883 0.000) 2.884 26.953 ( 0.553 -4.839 0.000) 4.871 27.225 ( 0.302 -1.179 0.000) 1.217 27.685 ( -0.726 4.224 0.000) 4.286 27.843 ( 0.219 -1.090 0.000) 1.112 27.997 ( -0.032 1.613 0.000) 1.613 28.448 ( -0.085 -0.311 0.000) 0.322 28.481 ( 0.120 -1.325 0.000) 1.330 28.598 ( -0.060 0.591 0.000) 0.594 28.996 ( 0.694 4.735 0.000) 4.786 29.180 ( -0.335 1.927 0.000) 1.956 29.399 ( 1.289 0.227 0.000) 1.309 29.798 ( -0.024 -3.341 0.000) 3.341 30.089 ( -0.700 0.131 0.000) 0.712 30.364 ( 0.525 2.786 0.000) 2.835 30.557 ( 0.815 -1.165 0.000) 1.422 30.789 ( -1.728 13.338 0.000) 13.449 31.755 ( -2.045 -4.757 0.000) 5.178 31.805 ( 1.344 -10.951 0.000) 11.034 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -0.000 -0.000 0.000) 0.000 1.571 ( -0.000 -0.000 0.000) 0.000 1.882 ( -0.000 -0.000 0.000) 0.000 2.050 ( -0.000 -0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.652 ( -0.000 -0.000 0.000) 0.000 2.678 ( -0.000 -0.000 0.000) 0.000 2.954 ( -0.000 -0.000 0.000) 0.000 3.163 ( -0.000 -0.000 0.000) 0.000 3.661 ( -0.000 -0.000 0.000) 0.000 3.959 ( -0.000 -0.000 0.000) 0.000 4.114 ( -0.000 -0.000 0.000) 0.000 4.598 ( -0.000 -0.000 0.000) 0.000 4.714 ( -0.000 -0.000 0.000) 0.000 4.767 ( -0.000 -0.000 0.000) 0.000 5.369 ( -0.000 -0.000 0.000) 0.000 5.422 ( -0.000 -0.000 0.000) 0.000 5.561 ( -0.000 -0.000 0.000) 0.000 5.603 ( -0.000 -0.000 0.000) 0.000 5.974 ( -0.000 -0.000 0.000) 0.000 6.039 ( -0.000 -0.000 0.000) 0.000 6.148 ( -0.000 -0.000 0.000) 0.000 6.334 ( -0.000 -0.000 0.000) 0.000 6.446 ( -0.000 -0.000 0.000) 0.000 6.567 ( -0.000 -0.000 0.000) 0.000 6.829 ( -0.000 -0.000 0.000) 0.000 6.878 ( -0.000 -0.000 0.000) 0.000 7.081 ( -0.000 -0.000 0.000) 0.000 7.508 ( -0.000 -0.000 0.000) 0.000 7.552 ( -0.000 -0.000 0.000) 0.000 7.651 ( -0.000 -0.000 0.000) 0.000 7.985 ( -0.000 -0.000 0.000) 0.000 8.748 ( -0.000 -0.000 0.000) 0.000 8.766 ( 0.000 0.000 0.000) 0.000 10.613 ( -0.000 -0.000 0.000) 0.000 10.756 ( -0.000 -0.000 0.000) 0.000 11.128 ( -0.000 -0.000 0.000) 0.000 11.152 ( -0.000 -0.000 0.000) 0.000 11.234 ( -0.000 -0.000 0.000) 0.000 11.356 ( -0.000 -0.000 0.000) 0.000 11.504 ( -0.000 -0.000 0.000) 0.000 11.614 ( -0.000 -0.000 0.000) 0.000 11.818 ( -0.000 -0.000 0.000) 0.000 12.589 ( -0.000 -0.000 0.000) 0.000 12.899 ( -0.000 -0.000 0.000) 0.000 13.083 ( -0.000 -0.000 0.000) 0.000 13.686 ( -0.000 -0.000 0.000) 0.000 13.814 ( -0.000 -0.000 0.000) 0.000 14.154 ( -0.000 -0.000 0.000) 0.000 14.313 ( -0.000 -0.000 0.000) 0.000 14.470 ( -0.000 -0.000 0.000) 0.000 14.628 ( -0.000 -0.000 0.000) 0.000 14.989 ( -0.000 -0.000 0.000) 0.000 15.281 ( -0.000 -0.000 0.000) 0.000 15.413 ( -0.000 -0.000 0.000) 0.000 15.804 ( -0.000 -0.000 0.000) 0.000 15.922 ( -0.000 -0.000 0.000) 0.000 16.005 ( -0.000 -0.000 0.000) 0.000 16.331 ( 0.000 0.000 0.000) 0.000 18.321 ( -0.000 -0.000 0.000) 0.000 18.632 ( -0.000 -0.000 0.000) 0.000 21.645 ( -0.000 -0.000 0.000) 0.000 21.842 ( -0.000 -0.000 0.000) 0.000 21.982 ( -0.000 -0.000 0.000) 0.000 22.450 ( -0.000 -0.000 0.000) 0.000 26.902 ( -0.000 -0.000 0.000) 0.000 27.218 ( -0.000 -0.000 0.000) 0.000 27.727 ( -0.000 -0.000 0.000) 0.000 27.832 ( -0.000 -0.000 0.000) 0.000 28.013 ( -0.000 -0.000 0.000) 0.000 28.445 ( -0.000 -0.000 0.000) 0.000 28.468 ( -0.000 -0.000 0.000) 0.000 28.603 ( -0.000 -0.000 0.000) 0.000 29.047 ( -0.000 -0.000 0.000) 0.000 29.201 ( -0.000 -0.000 0.000) 0.000 29.398 ( -0.000 -0.000 0.000) 0.000 29.760 ( -0.000 -0.000 0.000) 0.000 30.090 ( -0.000 -0.000 0.000) 0.000 30.402 ( -0.000 -0.000 0.000) 0.000 30.535 ( -0.000 -0.000 0.000) 0.000 30.950 ( -0.000 -0.000 0.000) 0.000 31.669 ( -0.000 -0.000 0.000) 0.000 31.708 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 -0.000 34.030) 34.030 0.677 ( -0.000 0.000 34.030) 34.030 1.329 ( 0.000 -0.000 58.344) 58.344 1.916 ( 0.000 0.000 2.086) 2.086 2.156 ( 0.000 0.000 -6.999) 6.999 2.156 ( 0.000 0.000 -6.999) 6.999 2.259 ( 0.000 0.000 10.486) 10.486 3.257 ( 0.000 0.000 -2.558) 2.558 3.257 ( 0.000 -0.000 -2.558) 2.558 3.633 ( 0.000 0.000 9.783) 9.783 3.633 ( 0.000 0.000 9.783) 9.783 3.888 ( 0.000 0.000 -3.989) 3.989 3.888 ( 0.000 0.000 -3.989) 3.989 4.417 ( 0.000 0.000 -3.030) 3.030 4.417 ( 0.000 0.000 -3.030) 3.030 4.422 ( -0.000 0.000 7.224) 7.224 4.987 ( 0.000 0.000 -32.193) 32.193 5.208 ( 0.000 0.000 -12.580) 12.580 5.671 ( 0.000 0.000 1.117) 1.117 5.671 ( 0.000 0.000 1.117) 1.117 5.737 ( 0.000 0.000 5.100) 5.100 5.737 ( 0.000 0.000 5.100) 5.100 6.363 ( 0.000 0.000 -6.234) 6.234 6.363 ( 0.000 0.000 -6.234) 6.234 6.503 ( -0.000 0.000 0.147) 0.147 6.503 ( -0.000 0.000 0.147) 0.147 7.021 ( 0.000 -0.000 0.182) 0.182 7.532 ( 0.000 0.000 -7.378) 7.378 7.887 ( 0.000 0.000 24.843) 24.843 8.269 ( 0.000 0.000 8.887) 8.887 8.269 ( 0.000 0.000 8.887) 8.887 8.991 ( 0.000 0.000 4.403) 4.403 8.993 ( 0.000 0.000 -7.217) 7.217 9.044 ( -0.000 0.000 -8.205) 8.205 9.044 ( 0.000 -0.000 -8.205) 8.205 9.345 ( 0.000 0.000 -3.968) 3.968 10.951 ( 0.000 0.000 -3.751) 3.751 10.951 ( 0.000 0.000 -3.751) 3.751 11.070 ( 0.000 0.000 -6.390) 6.390 11.070 ( 0.000 0.000 -6.390) 6.390 11.375 ( 0.000 0.000 5.268) 5.268 11.375 ( 0.000 0.000 5.268) 5.268 11.469 ( 0.000 0.000 4.388) 4.388 11.469 ( 0.000 0.000 4.388) 4.388 11.535 ( 0.000 0.000 7.689) 7.689 12.191 ( 0.000 0.000 -7.427) 7.427 12.861 ( 0.000 0.000 4.820) 4.820 12.861 ( 0.000 0.000 4.820) 4.820 13.453 ( 0.000 0.000 -10.197) 10.197 13.453 ( 0.000 0.000 -10.197) 10.197 14.618 ( -0.000 0.000 11.227) 11.227 14.618 ( -0.000 0.000 11.227) 11.227 14.711 ( 0.000 0.000 4.189) 4.189 15.091 ( 0.000 -0.000 -5.056) 5.056 15.293 ( 0.000 -0.000 -5.906) 5.906 15.293 ( 0.000 0.000 -5.906) 5.906 16.079 ( 0.000 0.000 5.167) 5.167 16.093 ( 0.000 0.000 0.299) 0.299 16.133 ( 0.000 -0.000 -0.204) 0.204 16.460 ( 0.000 0.000 -3.577) 3.577 18.378 ( -0.000 0.000 1.014) 1.014 18.466 ( 0.000 -0.000 -0.987) 0.987 21.876 ( 0.000 0.000 1.489) 1.489 21.876 ( 0.000 0.000 1.489) 1.489 22.003 ( 0.000 0.000 -1.391) 1.391 22.003 ( 0.000 0.000 -1.391) 1.391 27.019 ( 0.000 0.000 3.908) 3.908 27.019 ( 0.000 0.000 3.908) 3.908 27.592 ( -0.000 -0.000 -14.419) 14.419 27.592 ( 0.000 0.000 -14.419) 14.419 28.251 ( 0.000 0.000 16.914) 16.914 28.251 ( 0.000 0.000 16.914) 16.914 28.515 ( 0.000 0.000 1.973) 1.973 28.656 ( 0.000 0.000 -1.271) 1.271 29.036 ( 0.000 0.000 -6.271) 6.271 29.036 ( 0.000 0.000 -6.271) 6.271 29.906 ( -0.000 0.000 4.157) 4.157 30.099 ( -0.000 0.000 0.620) 0.620 30.099 ( 0.000 0.000 0.620) 0.620 30.158 ( 0.000 0.000 -0.740) 0.740 30.158 ( 0.000 0.000 -0.740) 0.740 30.378 ( 0.000 0.000 -6.880) 6.880 32.307 ( 0.000 0.000 5.455) 5.455 32.684 ( 0.000 0.000 -3.481) 3.481 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 19.604 11.318 21.711) 31.365 0.983 ( 21.201 12.241 21.592) 32.643 1.625 ( 18.808 10.859 27.326) 34.905 1.937 ( 1.436 0.829 -0.012) 1.659 2.081 ( -2.244 -1.295 12.520) 12.785 2.130 ( -1.963 -1.133 -5.977) 6.392 2.164 ( -0.924 -0.533 13.347) 13.390 3.271 ( 1.187 0.685 -1.929) 2.366 3.344 ( 3.241 1.871 -3.950) 5.441 3.605 ( -2.899 -1.674 5.768) 6.669 3.693 ( -0.633 -0.365 2.719) 2.816 3.827 ( -5.539 -3.198 -2.679) 6.934 3.882 ( -0.055 -0.032 -9.888) 9.888 4.408 ( 1.343 0.775 0.420) 1.606 4.435 ( 0.971 0.561 -2.988) 3.192 4.525 ( 7.738 4.467 4.874) 10.178 5.002 ( 1.219 0.704 -23.319) 23.361 5.160 ( -2.237 -1.292 -8.493) 8.877 5.591 ( -4.711 -2.720 10.387) 11.725 5.594 ( -3.376 -1.949 3.262) 5.083 5.818 ( 3.987 2.302 -2.937) 5.461 5.836 ( 3.938 2.274 -2.584) 5.230 6.406 ( 3.470 2.003 -6.273) 7.443 6.434 ( -0.931 -0.538 -3.047) 3.231 6.479 ( 4.259 2.459 -4.441) 6.626 6.502 ( -1.308 -0.755 -2.399) 2.835 7.045 ( 1.851 1.069 1.282) 2.493 7.467 ( -6.113 -3.529 -3.671) 7.956 7.687 ( -15.270 -8.816 18.757) 25.743 7.921 ( -34.256 -19.777 27.801) 48.348 8.227 ( -4.695 -2.711 9.360) 10.816 8.303 ( -6.585 -3.802 13.446) 15.447 8.822 ( -18.542 -10.705 -6.859) 22.483 8.940 ( -3.851 -2.223 4.694) 6.466 9.052 ( 0.475 0.274 -7.256) 7.276 9.613 ( 13.979 8.071 -13.083) 20.778 10.951 ( -0.771 -0.445 -2.547) 2.698 10.981 ( 2.466 1.424 -2.790) 3.987 11.103 ( 1.837 1.060 -6.516) 6.853 11.144 ( 0.301 0.174 -5.977) 5.987 11.362 ( 0.769 0.444 4.541) 4.627 11.423 ( 3.656 2.111 3.420) 5.433 11.453 ( 2.261 1.305 4.476) 5.182 11.559 ( 11.918 6.881 4.779) 14.568 11.824 ( 9.235 5.332 8.170) 13.434 12.145 ( -3.802 -2.195 -6.638) 7.958 12.946 ( 7.499 4.330 4.533) 9.774 13.339 ( 9.331 5.387 -10.813) 15.264 13.489 ( 3.213 1.855 -7.301) 8.189 13.606 ( 19.983 11.537 -26.362) 35.034 14.576 ( -2.047 -1.182 4.136) 4.764 14.716 ( 6.867 3.964 9.129) 12.091 14.773 ( 3.458 1.997 9.023) 9.868 15.004 ( -6.781 -3.915 -6.250) 10.018 15.265 ( -2.054 -1.186 -5.268) 5.777 15.319 ( 1.241 0.717 -3.576) 3.852 16.014 ( -4.677 -2.700 7.139) 8.951 16.066 ( -2.402 -1.387 0.551) 2.828 16.112 ( -1.490 -0.860 0.444) 1.777 16.473 ( 0.916 0.529 -4.207) 4.338 18.362 ( -0.296 -0.171 0.051) 0.346 18.436 ( -2.360 -1.363 -0.819) 2.846 21.899 ( 2.029 1.172 1.612) 2.844 21.916 ( -1.234 -0.712 -0.464) 1.498 21.975 ( -2.607 -1.505 -0.883) 3.137 22.284 ( 15.734 9.084 -20.065) 27.068 27.034 ( 1.328 0.767 4.096) 4.373 27.112 ( 5.432 3.136 -4.261) 7.583 27.566 ( -2.339 -1.350 -13.789) 14.051 27.666 ( 5.758 3.325 -17.732) 18.937 28.186 ( -4.719 -2.725 15.495) 16.425 28.258 ( 0.571 0.330 16.063) 16.076 28.547 ( 2.141 1.236 3.003) 3.890 28.642 ( -1.314 -0.759 -1.535) 2.159 29.032 ( -0.358 -0.207 -6.287) 6.301 29.068 ( 2.775 1.602 -6.501) 7.248 29.729 ( -21.589 -12.464 32.660) 41.087 29.889 ( -0.679 -0.392 3.315) 3.407 30.120 ( 0.296 0.171 0.802) 0.872 30.147 ( 2.828 1.633 0.327) 3.282 30.235 ( 7.013 4.049 0.088) 8.098 30.399 ( 0.250 0.145 -4.034) 4.044 32.164 ( -6.702 -3.869 3.784) 8.614 32.568 ( -10.125 -5.846 -4.094) 12.388 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 6.598 3.809 15.545) 17.312 1.389 ( 19.484 11.249 9.326) 24.354 1.790 ( 5.913 3.414 6.757) 9.606 1.944 ( -0.992 -0.573 -6.194) 6.299 2.048 ( -2.657 -1.534 -0.939) 3.209 2.106 ( 0.405 0.234 -0.519) 0.698 2.533 ( 26.064 15.048 25.360) 39.356 3.295 ( 0.248 0.143 -0.356) 0.457 3.392 ( 1.819 1.050 5.631) 6.010 3.446 ( -12.273 -7.086 -5.978) 15.380 3.599 ( -3.787 -2.186 -0.770) 4.440 3.716 ( -2.840 -1.640 12.512) 12.934 3.892 ( 0.994 0.574 -10.059) 10.124 4.411 ( -3.499 -2.020 -3.966) 5.662 4.461 ( 3.227 1.863 -4.295) 5.686 4.746 ( 11.635 6.718 7.484) 15.379 5.038 ( 2.336 1.349 -7.981) 8.425 5.203 ( 5.967 3.445 -8.709) 11.105 5.474 ( -5.673 -3.275 15.395) 16.730 5.544 ( -1.085 -0.627 -1.011) 1.610 5.861 ( -1.706 -0.985 -5.044) 5.415 5.892 ( 3.037 1.753 -7.898) 8.642 6.357 ( -2.919 -1.685 -1.339) 3.627 6.367 ( -9.017 -5.206 -1.436) 10.511 6.519 ( 4.351 2.512 -4.560) 6.785 6.621 ( 5.104 2.947 -7.850) 9.817 7.076 ( 0.242 0.140 4.180) 4.189 7.247 ( -11.897 -6.869 11.314) 17.797 7.347 ( -13.522 -7.807 9.466) 18.259 7.527 ( -6.044 -3.489 -0.267) 6.984 8.059 ( -9.911 -5.722 8.478) 14.242 8.157 ( -9.538 -5.506 9.080) 14.274 8.480 ( -10.698 -6.177 -1.966) 12.509 8.851 ( -3.884 -2.242 6.569) 7.954 9.063 ( 0.572 0.330 -6.158) 6.193 9.861 ( 8.778 5.068 -15.868) 18.830 10.911 ( -2.975 -1.718 1.865) 3.909 11.042 ( 2.744 1.584 -2.010) 3.752 11.108 ( -1.129 -0.652 -0.679) 1.469 11.139 ( 1.613 0.931 -6.143) 6.420 11.410 ( 2.313 1.335 2.560) 3.700 11.478 ( 0.434 0.251 4.376) 4.404 11.549 ( 5.369 3.100 -1.557) 6.392 11.849 ( 9.667 5.581 -1.973) 11.335 12.013 ( 9.847 5.685 7.496) 13.619 12.068 ( -0.913 -0.527 -0.956) 1.423 13.170 ( 12.432 7.177 3.903) 14.876 13.403 ( 1.584 0.914 -3.045) 3.552 13.590 ( 5.893 3.402 -2.012) 7.096 13.966 ( 11.075 6.394 -20.934) 24.532 14.539 ( -1.923 -1.110 -1.755) 2.831 14.786 ( -7.288 -4.208 -1.956) 8.640 14.816 ( 0.177 0.102 9.924) 9.926 14.891 ( 3.350 1.934 5.928) 7.078 15.237 ( 0.106 0.061 -2.983) 2.985 15.334 ( 0.452 0.261 -1.759) 1.835 15.907 ( -4.936 -2.850 5.701) 8.062 15.994 ( -3.827 -2.210 1.155) 4.568 16.070 ( -2.347 -1.355 1.137) 2.939 16.488 ( 0.227 0.131 -5.574) 5.580 18.376 ( 1.369 0.790 -1.122) 1.938 18.392 ( -1.073 -0.619 -0.342) 1.285 21.865 ( -3.034 -1.752 -0.083) 3.504 21.887 ( -5.200 -3.002 -0.180) 6.007 21.962 ( 3.418 1.973 2.208) 4.522 22.475 ( 3.291 1.900 -15.461) 15.921 27.071 ( 1.754 1.012 4.348) 4.797 27.204 ( 3.167 1.829 -7.347) 8.207 27.494 ( -3.933 -2.271 -10.740) 11.661 27.800 ( 5.988 3.457 -18.296) 19.559 28.089 ( -3.561 -2.056 12.783) 13.428 28.268 ( 0.069 0.040 14.594) 14.594 28.586 ( 1.305 0.753 3.520) 3.829 28.600 ( -2.336 -1.349 -2.124) 3.433 29.024 ( -0.262 -0.151 -5.813) 5.820 29.150 ( 4.518 2.608 -7.193) 8.885 29.431 ( -6.663 -3.847 36.587) 37.387 29.886 ( 0.180 0.104 2.408) 2.417 30.124 ( -0.203 -0.117 1.020) 1.046 30.223 ( 4.129 2.384 0.082) 4.768 30.399 ( 0.002 0.001 -1.571) 1.571 30.408 ( 7.711 4.452 0.414) 8.913 32.061 ( -3.440 -1.986 -3.506) 5.299 32.281 ( -14.855 -8.577 -5.060) 17.884 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -7.916 -4.570 13.163) 16.025 1.696 ( 6.467 3.734 -1.488) 7.614 1.847 ( -3.805 -2.197 2.436) 5.024 1.965 ( 4.873 2.813 -3.483) 6.617 2.134 ( 2.119 1.224 4.366) 5.005 2.202 ( 15.431 8.909 15.251) 23.453 2.835 ( 0.694 0.400 3.528) 3.618 3.095 ( -15.712 -9.071 -1.449) 18.200 3.312 ( -0.847 -0.489 4.066) 4.182 3.364 ( -4.299 -2.482 14.339) 15.174 3.677 ( -1.536 -0.887 16.840) 16.933 3.799 ( 17.935 10.355 -6.470) 21.697 3.943 ( 7.406 4.276 -1.279) 8.647 4.319 ( -4.128 -2.383 -2.563) 5.412 4.543 ( 4.082 2.356 -8.766) 9.952 5.007 ( 11.576 6.683 5.772) 14.559 5.092 ( 2.598 1.500 -10.291) 10.719 5.353 ( 5.608 3.238 -11.647) 13.326 5.357 ( -4.676 -2.699 12.623) 13.730 5.564 ( 3.483 2.011 -2.578) 4.777 5.741 ( -9.870 -5.698 -8.063) 13.961 5.984 ( 6.112 3.529 -8.478) 11.032 6.130 ( -10.901 -6.294 3.400) 13.039 6.320 ( -1.032 -0.596 -3.344) 3.550 6.611 ( 3.659 2.112 -2.244) 4.784 6.655 ( -2.525 -1.458 -9.915) 10.335 7.022 ( -4.196 -2.423 6.995) 8.509 7.033 ( -7.239 -4.179 3.306) 8.989 7.161 ( -3.937 -2.273 6.351) 7.811 7.460 ( -1.531 -0.884 1.207) 2.141 7.840 ( -8.911 -5.145 8.219) 13.169 7.908 ( -11.156 -6.441 5.431) 13.980 8.349 ( -2.811 -1.623 3.054) 4.456 8.777 ( -2.798 -1.615 8.986) 9.549 9.078 ( 0.732 0.423 -4.957) 5.029 10.006 ( 4.630 2.673 -15.795) 16.675 10.840 ( -2.905 -1.677 4.464) 5.584 11.097 ( 2.285 1.319 -3.473) 4.362 11.123 ( 2.091 1.207 -3.355) 4.133 11.175 ( 1.693 0.977 -5.308) 5.656 11.455 ( 1.593 0.920 2.122) 2.809 11.468 ( -1.444 -0.834 3.806) 4.155 11.595 ( -0.727 -0.420 2.075) 2.239 11.882 ( -2.359 -1.362 -6.055) 6.639 12.167 ( 5.760 3.326 2.901) 7.256 12.263 ( 11.557 6.672 0.079) 13.345 13.464 ( 4.601 2.656 0.749) 5.365 13.469 ( 14.277 8.243 2.452) 16.667 13.727 ( 5.962 3.442 -0.252) 6.889 14.096 ( -0.048 -0.028 -12.816) 12.816 14.455 ( -6.368 -3.677 -3.011) 7.946 14.582 ( -7.969 -4.601 -6.067) 11.022 14.802 ( -0.590 -0.341 9.344) 9.369 15.000 ( 4.752 2.743 11.264) 12.529 15.271 ( 2.515 1.452 -1.234) 3.155 15.354 ( 1.547 0.893 -1.994) 2.677 15.799 ( -4.862 -2.807 4.158) 6.986 15.915 ( -3.084 -1.780 1.936) 4.053 16.015 ( -2.445 -1.412 1.631) 3.260 16.479 ( -0.962 -0.555 -6.940) 7.028 18.398 ( 1.411 0.814 0.106) 1.632 18.413 ( 1.749 1.010 -0.787) 2.168 21.762 ( -5.654 -3.264 0.710) 6.567 21.795 ( -3.061 -1.768 -0.251) 3.544 22.037 ( 3.143 1.815 2.411) 4.357 22.495 ( -0.430 -0.248 -9.619) 9.632 27.099 ( 0.640 0.369 3.826) 3.897 27.259 ( 1.941 1.121 -8.307) 8.604 27.417 ( -2.567 -1.482 -5.510) 6.257 27.926 ( 5.532 3.194 -15.988) 17.217 28.034 ( -1.568 -0.905 9.195) 9.372 28.252 ( -1.697 -0.980 13.617) 13.758 28.550 ( -2.014 -1.163 -2.983) 3.782 28.605 ( 0.457 0.264 3.677) 3.715 29.025 ( 0.284 0.164 -5.925) 5.934 29.252 ( 4.333 2.502 -8.214) 9.618 29.368 ( -0.336 -0.194 31.603) 31.606 29.889 ( 0.049 0.028 1.812) 1.813 30.106 ( -1.402 -0.810 1.613) 2.285 30.318 ( 4.199 2.424 -0.127) 4.850 30.406 ( 0.574 0.332 0.089) 0.669 30.547 ( 4.717 2.723 0.320) 5.456 31.967 ( -12.679 -7.320 -5.328) 15.580 31.997 ( -2.387 -1.378 -6.666) 7.213 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -4.160 -2.402 15.565) 16.289 1.740 ( 0.112 0.065 -5.388) 5.389 1.768 ( -2.225 -1.285 3.288) 4.173 2.058 ( 1.648 0.951 -3.845) 4.290 2.229 ( 5.250 3.031 13.533) 14.829 2.488 ( 8.222 4.747 17.893) 20.256 2.772 ( -3.034 -1.752 2.697) 4.421 2.796 ( -9.380 -5.415 3.685) 11.441 3.272 ( -3.074 -1.775 14.274) 14.709 3.302 ( -0.037 -0.022 6.203) 6.203 3.643 ( -1.185 -0.684 16.517) 16.574 3.909 ( 0.646 0.373 -2.422) 2.534 4.246 ( -2.037 -1.176 -0.683) 2.450 4.378 ( 17.014 9.823 -1.618) 19.713 4.629 ( 3.714 2.144 -13.203) 13.882 5.155 ( 2.383 1.376 -16.184) 16.416 5.212 ( 4.700 2.714 -3.872) 6.667 5.278 ( -1.739 -1.004 4.062) 4.532 5.406 ( 0.205 0.118 -16.089) 16.090 5.469 ( -10.990 -6.345 -4.561) 13.485 5.677 ( 4.585 2.647 0.741) 5.346 5.941 ( -5.381 -3.107 10.087) 11.847 6.120 ( 3.535 2.041 -13.461) 14.066 6.317 ( 2.370 1.368 -4.282) 5.082 6.533 ( -6.768 -3.907 -10.829) 13.355 6.668 ( 1.386 0.800 0.943) 1.857 6.932 ( -2.166 -1.250 -1.162) 2.758 6.970 ( -0.659 -0.380 6.950) 6.991 7.099 ( -1.914 -1.105 10.540) 10.769 7.441 ( -0.244 -0.141 5.640) 5.647 7.704 ( -3.140 -1.813 8.478) 9.221 7.725 ( -4.707 -2.718 4.371) 6.975 8.316 ( -0.578 -0.334 4.605) 4.653 8.734 ( -1.047 -0.604 10.770) 10.838 9.091 ( 0.345 0.199 -4.109) 4.128 10.071 ( 1.432 0.827 -15.144) 15.234 10.797 ( -0.986 -0.569 3.821) 3.987 11.133 ( 0.825 0.476 -5.541) 5.623 11.175 ( 1.891 1.092 -5.294) 5.726 11.214 ( 1.531 0.884 -5.457) 5.736 11.424 ( -1.843 -1.064 4.078) 4.600 11.469 ( -0.222 -0.128 1.119) 1.148 11.565 ( -0.957 -0.552 5.912) 6.014 11.843 ( -0.896 -0.517 -3.273) 3.433 12.247 ( 1.659 0.958 1.509) 2.438 12.453 ( 4.773 2.756 -4.554) 7.149 13.617 ( 8.401 4.850 2.212) 9.949 13.732 ( 6.723 3.881 -2.154) 8.056 13.852 ( 6.202 3.581 0.996) 7.231 13.959 ( -9.603 -5.544 -4.280) 11.886 14.276 ( -8.152 -4.706 -1.806) 9.584 14.494 ( -0.956 -0.552 -10.301) 10.360 14.801 ( 0.191 0.110 10.377) 10.380 15.077 ( 1.972 1.139 12.467) 12.673 15.320 ( 1.416 0.817 -1.466) 2.196 15.396 ( 1.695 0.978 -2.904) 3.502 15.708 ( -2.757 -1.592 3.729) 4.903 15.869 ( -1.041 -0.601 2.583) 2.849 15.973 ( -1.108 -0.639 1.835) 2.237 16.457 ( -0.719 -0.415 -7.832) 7.876 18.432 ( 1.139 0.657 0.261) 1.340 18.443 ( 0.790 0.456 -0.191) 0.932 21.666 ( -2.506 -1.447 1.198) 3.132 21.744 ( -1.298 -0.749 -0.600) 1.615 22.088 ( 1.242 0.717 2.489) 2.873 22.482 ( -0.450 -0.260 -6.978) 6.997 27.100 ( -0.218 -0.126 2.767) 2.779 27.289 ( 0.697 0.402 -8.894) 8.930 27.387 ( -0.442 -0.255 -1.352) 1.445 28.014 ( -0.423 -0.244 6.832) 6.850 28.035 ( 3.903 2.253 -17.420) 17.993 28.197 ( -2.672 -1.543 15.836) 16.133 28.520 ( -0.683 -0.394 -3.285) 3.379 28.610 ( 0.080 0.046 3.781) 3.782 29.031 ( 0.209 0.121 -6.532) 6.537 29.323 ( 1.832 1.058 -9.077) 9.321 29.377 ( 0.591 0.341 29.249) 29.257 29.889 ( -0.033 -0.019 1.615) 1.615 30.075 ( -0.969 -0.560 2.210) 2.477 30.388 ( 1.817 1.049 -0.521) 2.162 30.419 ( 0.409 0.236 0.890) 1.007 30.614 ( 1.431 0.826 0.449) 1.713 31.766 ( -4.992 -2.882 -5.128) 7.715 31.959 ( -0.946 -0.546 -7.832) 7.908 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 8.426 14.594 11.728) 20.531 1.336 ( 12.189 21.112 16.578) 29.481 1.766 ( 1.614 2.795 4.450) 5.497 1.947 ( -0.314 -0.544 -4.257) 4.304 2.057 ( -2.870 -4.970 -1.858) 6.033 2.115 ( 0.781 1.352 -2.827) 3.230 2.374 ( 15.040 26.049 33.656) 45.138 3.306 ( 1.495 2.589 -0.028) 2.990 3.379 ( 0.886 1.535 -1.175) 2.127 3.523 ( -4.359 -7.550 -1.737) 8.890 3.618 ( -4.117 -7.131 1.623) 8.392 3.727 ( -3.200 -5.542 7.699) 10.011 3.885 ( -0.003 -0.005 -12.682) 12.682 4.362 ( -1.848 -3.200 -3.994) 5.442 4.548 ( 3.955 6.851 -2.781) 8.385 4.622 ( 3.567 6.179 9.128) 11.586 5.042 ( 2.211 3.830 -9.364) 10.356 5.178 ( 2.549 4.415 -10.919) 12.050 5.435 ( -4.871 -8.436 14.199) 17.219 5.631 ( 0.636 1.102 1.119) 1.694 5.804 ( -0.001 -0.002 -8.870) 8.870 5.947 ( 2.710 4.693 -1.644) 5.663 6.334 ( -4.570 -7.915 0.068) 9.140 6.432 ( -1.092 -1.892 -4.578) 5.073 6.488 ( 0.567 0.983 -4.705) 4.840 6.590 ( 3.489 6.044 -6.990) 9.878 7.072 ( 0.638 1.104 3.118) 3.368 7.326 ( -6.358 -11.012 11.093) 16.874 7.428 ( -9.199 -15.934 12.030) 21.983 7.571 ( -5.926 -10.264 3.761) 12.434 8.119 ( -4.645 -8.045 8.434) 12.547 8.216 ( -3.640 -6.305 11.093) 13.269 8.532 ( -9.433 -16.339 -3.699) 19.226 8.909 ( -1.069 -1.851 6.517) 6.859 9.012 ( -1.775 -3.075 -7.404) 8.212 9.830 ( 7.099 12.296 -15.932) 21.340 10.931 ( -1.025 -1.776 -1.184) 2.368 11.016 ( 0.489 0.847 0.735) 1.223 11.111 ( 0.209 0.362 -4.482) 4.501 11.145 ( 0.471 0.816 -3.961) 4.071 11.405 ( 0.920 1.594 4.943) 5.274 11.483 ( 1.790 3.101 2.410) 4.316 11.489 ( 2.646 4.584 -1.149) 5.416 11.793 ( 8.250 14.289 1.257) 16.547 11.948 ( 4.304 7.454 8.669) 12.216 12.084 ( -1.506 -2.608 -3.177) 4.378 13.095 ( 5.850 10.133 3.414) 12.189 13.424 ( 2.510 4.348 -1.179) 5.157 13.518 ( 1.470 2.546 -6.608) 7.232 13.905 ( 8.323 14.415 -22.971) 28.368 14.547 ( -1.075 -1.862 -0.420) 2.190 14.785 ( -0.932 -1.614 5.925) 6.211 14.836 ( 3.434 5.948 10.446) 12.502 14.892 ( -3.240 -5.612 -2.726) 7.031 15.218 ( -1.640 -2.841 -3.778) 5.004 15.351 ( 1.376 2.383 -2.107) 3.466 15.935 ( -2.914 -5.047 6.121) 8.452 16.017 ( -2.075 -3.593 0.988) 4.265 16.083 ( -1.261 -2.184 0.962) 2.699 16.484 ( 0.221 0.384 -5.156) 5.175 18.366 ( 0.241 0.417 -0.803) 0.936 18.403 ( -0.610 -1.056 -0.671) 1.392 21.877 ( -1.417 -2.454 0.228) 2.843 21.927 ( -2.146 -3.717 -0.015) 4.292 21.944 ( 1.486 2.574 1.359) 3.269 22.442 ( 2.906 5.033 -17.544) 18.481 27.055 ( 0.721 1.249 4.019) 4.270 27.186 ( 2.179 3.775 -6.304) 7.664 27.515 ( -2.217 -3.839 -12.034) 12.824 27.765 ( 3.572 6.187 -18.605) 19.929 28.113 ( -2.298 -3.979 13.600) 14.355 28.267 ( 0.225 0.390 14.861) 14.868 28.577 ( 0.891 1.543 3.489) 3.918 28.614 ( -1.237 -2.142 -1.931) 3.138 29.028 ( -0.084 -0.146 -5.998) 6.000 29.121 ( 2.227 3.857 -6.938) 8.244 29.479 ( -5.638 -9.766 37.633) 39.286 29.886 ( 0.081 0.140 2.693) 2.698 30.120 ( 0.441 0.764 1.216) 1.502 30.211 ( 1.851 3.205 -0.612) 3.751 30.356 ( 4.616 7.996 0.660) 9.256 30.407 ( 0.536 0.928 -2.264) 2.505 32.076 ( -2.687 -4.654 -1.831) 5.677 32.367 ( -8.261 -14.308 -4.856) 17.221 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -2.737 -6.182 9.500) 11.660 1.675 ( 6.766 13.421 4.607) 15.720 1.854 ( -2.190 -3.886 -2.332) 5.033 1.956 ( 3.582 6.785 3.757) 8.543 2.032 ( 7.048 2.048 4.409) 8.562 2.165 ( 2.752 6.417 3.453) 7.790 2.809 ( 7.571 9.949 9.741) 15.849 3.270 ( -12.565 -7.284 -4.165) 15.109 3.315 ( -3.180 -3.902 2.756) 5.739 3.427 ( -0.590 3.681 11.916) 12.486 3.619 ( 7.288 3.377 2.969) 8.564 3.658 ( 4.337 0.599 9.328) 10.305 3.890 ( 1.890 -1.511 -8.742) 9.071 4.290 ( -1.295 -6.075 -4.445) 7.638 4.616 ( -3.345 10.450 0.049) 10.972 4.819 ( 14.365 1.448 7.281) 16.170 5.138 ( 0.794 8.266 -6.862) 10.773 5.287 ( 0.601 -1.884 0.262) 1.995 5.316 ( 3.278 -0.701 0.881) 3.466 5.653 ( -1.298 6.137 -4.646) 7.806 5.804 ( -1.294 -1.264 -9.905) 10.069 5.950 ( -3.976 -2.532 -4.453) 6.484 6.204 ( -1.932 -4.733 6.874) 8.566 6.339 ( -4.411 -3.349 -4.026) 6.847 6.546 ( 3.803 -0.074 -6.956) 7.928 6.652 ( 0.487 -0.331 -7.271) 7.295 7.048 ( -3.388 -4.267 7.616) 9.364 7.122 ( -5.560 -5.015 6.234) 9.743 7.196 ( -5.912 -6.358 5.697) 10.384 7.477 ( -1.270 -1.255 -2.266) 2.885 7.943 ( -8.214 -5.929 7.328) 12.503 8.026 ( -10.477 -8.065 8.527) 15.733 8.303 ( -1.485 -11.000 0.969) 11.142 8.850 ( -5.249 1.059 6.221) 8.208 8.985 ( 4.112 -6.750 -3.578) 8.676 10.029 ( 3.293 10.887 -17.119) 20.553 10.877 ( -3.076 -1.754 2.841) 4.540 11.028 ( 2.745 -1.803 -0.203) 3.291 11.144 ( 0.576 3.760 -3.620) 5.251 11.169 ( 1.019 1.650 -6.286) 6.578 11.421 ( 1.016 -0.929 4.500) 4.706 11.498 ( -1.091 1.309 4.510) 4.821 11.581 ( 1.947 0.747 -1.731) 2.710 11.912 ( -2.037 -1.028 -6.996) 7.359 12.130 ( 8.711 10.414 4.158) 14.199 12.178 ( 6.901 10.088 3.740) 12.782 13.282 ( 8.279 3.223 2.822) 9.322 13.513 ( 1.309 9.239 -0.669) 9.355 13.625 ( 8.278 2.232 -0.397) 8.582 14.102 ( 3.250 6.237 -16.895) 18.300 14.487 ( -3.248 -4.955 -3.006) 6.644 14.627 ( -7.173 -10.710 -3.592) 13.381 14.842 ( -1.898 1.250 8.753) 9.043 14.965 ( 4.332 5.647 10.554) 12.729 15.191 ( 2.173 -2.860 -0.342) 3.608 15.408 ( 0.597 6.227 -2.339) 6.678 15.833 ( -3.656 -4.698 3.935) 7.136 15.942 ( -2.743 -3.036 1.695) 4.429 16.033 ( -1.947 -2.441 1.406) 3.424 16.477 ( -0.554 -1.597 -6.351) 6.572 18.366 ( 0.660 -0.769 0.383) 1.083 18.426 ( 1.260 3.337 -1.344) 3.812 21.820 ( -2.441 -2.447 0.220) 3.463 21.831 ( -5.063 -3.180 0.351) 5.989 22.003 ( 2.732 2.001 2.006) 3.936 22.479 ( 0.584 -1.373 -11.291) 11.389 27.073 ( 1.003 -1.072 3.117) 3.445 27.244 ( 1.513 1.915 -4.710) 5.305 27.441 ( -2.238 -2.514 -9.259) 9.852 27.884 ( 4.245 5.095 -16.523) 17.804 28.055 ( -1.652 -1.233 10.185) 10.391 28.264 ( -0.705 -0.506 13.546) 13.574 28.565 ( -1.732 -2.236 -2.049) 3.492 28.601 ( 0.493 0.618 3.140) 3.238 29.030 ( -0.059 0.770 -5.940) 5.990 29.205 ( 3.711 2.984 -7.573) 8.946 29.381 ( -1.247 -0.850 32.806) 32.841 29.889 ( -0.009 0.071 2.365) 2.366 30.126 ( -0.858 0.166 1.311) 1.575 30.275 ( 2.855 2.453 -0.055) 3.764 30.442 ( 0.415 5.155 -0.951) 5.258 30.501 ( 4.696 4.865 0.156) 6.764 31.990 ( -1.917 -5.481 -5.383) 7.918 32.070 ( -10.765 -12.666 -5.387) 17.474 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -4.680 -5.969 13.272) 15.287 1.733 ( -1.540 -3.354 1.601) 4.023 1.814 ( -1.532 2.414 -4.368) 5.221 2.032 ( 3.136 0.295 -3.980) 5.075 2.181 ( 4.398 6.805 10.288) 13.096 2.401 ( 10.292 10.495 14.912) 20.939 2.818 ( -4.150 -2.454 2.330) 5.355 2.955 ( -14.835 -5.760 3.556) 16.307 3.249 ( -2.602 -3.129 10.019) 10.814 3.435 ( -3.832 8.810 9.930) 13.816 3.605 ( 1.433 -5.813 15.007) 16.157 3.867 ( 2.609 -2.809 -5.274) 6.520 4.110 ( 18.436 4.908 -5.358) 19.816 4.245 ( 4.646 2.310 0.054) 5.189 4.669 ( -1.743 8.732 -1.439) 9.020 5.068 ( 12.203 0.152 5.479) 13.377 5.185 ( -1.094 4.872 -7.534) 9.039 5.261 ( 0.241 1.047 -4.963) 5.078 5.388 ( 2.008 -4.579 -11.473) 12.515 5.608 ( -9.861 -2.965 -8.871) 13.591 5.739 ( -4.243 8.614 -2.170) 9.844 5.922 ( 4.530 -3.683 -3.882) 7.011 6.138 ( -4.065 0.204 -1.952) 4.514 6.289 ( 1.102 -0.886 -0.068) 1.416 6.529 ( -1.406 -8.706 -10.506) 13.717 6.667 ( 1.391 2.665 -1.935) 3.575 6.957 ( -0.930 -3.802 6.189) 7.323 7.015 ( -6.037 0.587 0.993) 6.146 7.086 ( -1.661 -5.420 7.805) 9.646 7.468 ( -0.798 1.857 2.881) 3.519 7.747 ( -7.912 -4.477 7.273) 11.642 7.826 ( -6.840 -1.898 6.699) 9.761 8.230 ( 3.334 -9.516 4.093) 10.882 8.781 ( -3.452 0.392 6.071) 6.995 8.998 ( 4.612 -6.454 -0.088) 7.933 10.145 ( -1.314 10.140 -16.839) 19.700 10.817 ( -2.307 -0.803 3.918) 4.617 11.070 ( 4.027 -2.154 -3.189) 5.570 11.191 ( 0.346 4.041 -5.998) 7.241 11.207 ( 1.406 2.278 -4.709) 5.417 11.415 ( 0.105 -3.351 3.404) 4.778 11.474 ( -0.758 -1.543 4.027) 4.379 11.578 ( -1.838 0.257 2.035) 2.754 11.858 ( -1.752 -1.523 -4.127) 4.735 12.309 ( -0.129 11.343 1.432) 11.434 12.410 ( 7.445 9.105 -1.396) 11.844 13.430 ( 10.501 -2.742 3.947) 11.548 13.664 ( 7.666 3.755 -1.084) 8.605 13.781 ( 5.463 6.001 0.001) 8.115 14.096 ( -7.735 -0.453 -10.412) 12.979 14.337 ( -6.153 -8.456 -3.179) 10.931 14.449 ( -1.216 -8.667 -6.674) 11.007 14.841 ( -1.262 3.846 10.481) 11.235 15.067 ( 2.054 3.703 11.113) 11.892 15.234 ( 4.754 -1.120 2.281) 5.391 15.473 ( -1.332 7.373 -2.725) 7.972 15.737 ( -3.094 -2.687 1.506) 4.366 15.882 ( -1.672 -1.613 2.495) 3.409 15.982 ( -1.393 -1.962 1.442) 2.805 16.442 ( -0.303 -3.513 -7.293) 8.101 18.380 ( 1.768 -1.122 1.304) 2.467 18.483 ( 0.535 4.677 -1.322) 4.890 21.721 ( -4.746 -1.572 0.845) 5.070 21.763 ( -2.221 -0.932 -0.217) 2.418 22.060 ( 2.494 0.293 2.226) 3.355 22.464 ( 0.469 -2.721 -7.562) 8.051 27.064 ( 1.154 -3.932 1.998) 4.559 27.272 ( 0.838 0.092 -1.254) 1.510 27.410 ( -0.869 1.052 -8.412) 8.522 27.996 ( 3.509 3.616 -12.707) 13.669 28.034 ( -0.423 1.224 4.845) 5.015 28.228 ( -2.539 -1.424 13.421) 13.733 28.522 ( -0.916 -1.706 -2.681) 3.307 28.609 ( 0.139 0.198 3.302) 3.310 29.039 ( -0.161 1.283 -6.839) 6.960 29.286 ( 3.237 1.088 -8.132) 8.820 29.386 ( 0.263 1.974 29.101) 29.169 29.885 ( -0.061 -0.704 2.692) 2.783 30.099 ( -1.821 -0.228 1.329) 2.266 30.341 ( 2.424 1.414 0.962) 2.967 30.507 ( -1.152 8.580 -0.910) 8.705 30.591 ( 2.069 2.269 0.007) 3.071 31.816 ( -7.043 -7.989 -5.434) 11.957 31.916 ( 0.570 -7.235 -6.894) 10.010 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.788 -1.364 15.205) 15.286 1.700 ( 1.546 -2.678 4.228) 5.238 1.808 ( -1.865 3.229 -6.870) 7.817 2.053 ( 1.936 -3.354 -5.717) 6.905 2.286 ( -3.206 5.553 16.196) 17.419 2.551 ( -0.828 1.434 13.211) 13.314 2.739 ( -0.237 0.411 2.576) 2.619 2.792 ( -1.139 1.973 8.914) 9.200 3.196 ( 0.828 -1.434 11.604) 11.721 3.460 ( -7.007 12.137 8.690) 16.490 3.580 ( 3.264 -5.653 14.959) 16.321 3.869 ( 2.857 -4.949 -2.199) 6.123 4.157 ( 2.806 -4.860 -2.421) 6.112 4.506 ( 0.328 -0.568 -4.020) 4.073 4.695 ( -2.733 4.733 -1.783) 5.749 5.114 ( 1.433 -2.481 -10.588) 10.969 5.224 ( 2.338 -4.050 0.879) 4.759 5.259 ( -1.307 2.263 -15.555) 15.773 5.359 ( 1.020 -1.767 -9.484) 9.701 5.534 ( -3.733 6.465 -6.397) 9.831 5.719 ( -2.289 3.965 3.317) 5.654 5.955 ( -1.064 1.843 2.345) 3.167 6.113 ( 1.231 -2.131 -17.108) 17.284 6.315 ( 0.830 -1.437 4.607) 4.897 6.439 ( 2.523 -4.369 -12.018) 13.034 6.699 ( -1.263 2.187 -0.569) 2.589 6.935 ( 1.854 -3.211 7.746) 8.588 6.964 ( -1.912 3.312 -1.067) 3.970 7.039 ( 2.331 -4.038 9.518) 10.598 7.472 ( -1.731 2.999 5.848) 6.796 7.656 ( 0.398 -0.690 6.503) 6.552 7.759 ( -1.963 3.400 6.643) 7.717 8.214 ( 5.147 -8.915 4.796) 11.357 8.753 ( -0.636 1.102 6.434) 6.558 9.006 ( 3.841 -6.653 0.951) 7.741 10.182 ( -5.067 8.777 -16.514) 19.376 10.794 ( -0.159 0.276 3.734) 3.747 11.096 ( 1.978 -3.427 -4.956) 6.342 11.220 ( -1.629 2.821 -6.486) 7.258 11.239 ( -0.865 1.498 -5.332) 5.605 11.381 ( 1.555 -2.694 3.779) 4.895 11.464 ( 1.414 -2.450 4.220) 5.081 11.557 ( -1.077 1.866 3.365) 3.996 11.836 ( 0.282 -0.489 -2.878) 2.932 12.360 ( -5.634 9.758 1.084) 11.319 12.521 ( -2.637 4.568 -3.620) 6.397 13.545 ( 6.068 -10.510 2.989) 12.499 13.732 ( 1.722 -2.983 1.405) 3.720 13.913 ( -0.304 0.526 0.194) 0.638 13.967 ( -3.189 5.523 -8.506) 10.631 14.202 ( 1.188 -2.058 -2.446) 3.410 14.410 ( 4.068 -7.046 -10.257) 13.093 14.854 ( -2.527 4.377 11.765) 12.805 15.100 ( -0.538 0.932 11.314) 11.365 15.281 ( 0.803 -1.390 3.021) 3.421 15.492 ( -2.486 4.306 -1.947) 5.340 15.698 ( -1.046 1.812 -0.462) 2.143 15.860 ( 0.216 -0.374 2.891) 2.923 15.959 ( 0.419 -0.726 1.324) 1.567 16.419 ( 1.964 -3.401 -7.670) 8.617 18.391 ( 1.186 -2.054 1.692) 2.913 18.513 ( -2.207 3.823 -1.303) 4.603 21.670 ( -0.705 1.221 1.056) 1.762 21.739 ( -0.395 0.683 -0.506) 0.938 22.083 ( 0.761 -1.317 2.289) 2.748 22.454 ( 1.377 -2.386 -6.379) 6.949 27.052 ( 2.479 -4.293 1.760) 5.260 27.279 ( 0.384 -0.665 0.018) 0.769 27.412 ( -1.118 1.937 -8.277) 8.574 28.019 ( -0.486 0.842 4.048) 4.163 28.080 ( -0.977 1.692 -19.420) 19.518 28.180 ( -0.088 0.152 20.153) 20.154 28.506 ( 0.560 -0.969 -2.690) 2.913 28.611 ( -0.041 0.071 3.313) 3.314 29.044 ( -0.675 1.169 -7.334) 7.457 29.319 ( 0.614 -1.064 -8.461) 8.550 29.401 ( -1.014 1.757 28.011) 28.084 29.880 ( 0.568 -0.984 3.059) 3.263 30.080 ( -0.418 0.724 1.281) 1.530 30.370 ( -0.165 0.286 1.318) 1.359 30.543 ( -4.619 8.001 -1.196) 9.316 30.617 ( -0.438 0.759 0.248) 0.911 31.716 ( 1.272 -2.203 -5.387) 5.957 31.884 ( 4.033 -6.986 -7.336) 10.904 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -3.843 -6.656 11.276) 13.647 1.728 ( -2.991 -5.180 1.423) 6.149 1.843 ( 1.621 2.807 -2.996) 4.414 1.998 ( -0.639 -1.106 -4.260) 4.448 2.183 ( 6.229 10.788 7.865) 14.733 2.367 ( 7.561 13.097 12.166) 19.409 2.841 ( -2.593 -4.491 3.100) 6.042 3.085 ( -6.513 -11.281 1.094) 13.072 3.268 ( -1.149 -1.989 11.696) 11.920 3.515 ( -1.292 -2.237 13.866) 14.104 3.557 ( 2.464 4.268 6.024) 7.783 3.835 ( -1.154 -1.999 -2.855) 3.672 3.915 ( 8.467 14.666 -6.384) 18.098 4.227 ( 0.330 0.572 0.515) 0.837 4.806 ( 2.518 4.361 12.402) 13.386 4.876 ( 5.697 9.868 -1.086) 11.446 5.206 ( -0.296 -0.513 9.038) 9.058 5.299 ( 3.079 5.334 -10.818) 12.448 5.350 ( -1.058 -1.832 -19.057) 19.174 5.679 ( -3.582 -6.204 -9.127) 11.603 5.809 ( 1.590 2.754 -12.163) 12.572 5.876 ( 1.111 1.925 -0.133) 2.227 6.163 ( -3.564 -6.173 1.684) 7.324 6.281 ( 0.531 0.920 3.919) 4.060 6.485 ( -3.458 -5.990 -11.154) 13.124 6.668 ( 1.706 2.954 -3.523) 4.904 6.943 ( -3.069 -5.316 6.608) 9.019 7.057 ( -1.802 -3.121 3.351) 4.921 7.094 ( -2.851 -4.937 4.504) 7.266 7.481 ( 0.876 1.517 0.020) 1.752 7.840 ( -3.011 -5.215 7.622) 9.713 7.861 ( -4.798 -8.311 8.581) 12.873 8.125 ( -3.870 -6.704 2.456) 8.121 8.817 ( -3.067 -5.312 -5.664) 8.349 8.913 ( 0.266 0.461 11.504) 11.516 10.217 ( 4.678 8.102 -18.354) 20.601 10.840 ( -1.239 -2.146 3.292) 4.120 11.015 ( 0.330 0.571 -1.387) 1.536 11.203 ( 1.296 2.244 -5.834) 6.384 11.214 ( 1.835 3.178 -4.537) 5.835 11.390 ( -1.055 -1.828 4.787) 5.231 11.474 ( -2.193 -3.799 3.026) 5.329 11.604 ( 0.827 1.432 0.424) 1.707 11.864 ( -1.711 -2.964 -4.752) 5.856 12.381 ( 5.801 10.047 1.377) 11.683 12.390 ( 8.826 15.286 1.599) 17.723 13.316 ( 0.438 0.758 4.701) 4.782 13.605 ( 1.820 3.152 -0.471) 3.670 13.771 ( 5.358 9.281 -1.342) 10.800 14.166 ( 0.068 0.117 -16.422) 16.422 14.331 ( -6.490 -11.242 -2.724) 13.263 14.420 ( -5.620 -9.734 -3.624) 11.810 14.876 ( 1.523 2.639 12.186) 12.561 15.071 ( 2.325 4.027 8.701) 9.866 15.183 ( 1.726 2.990 5.138) 6.190 15.524 ( 2.403 4.161 -1.209) 4.955 15.752 ( -1.370 -2.373 -1.025) 2.925 15.888 ( -1.407 -2.437 2.505) 3.767 15.983 ( -1.466 -2.539 1.013) 3.101 16.423 ( -2.251 -3.899 -6.814) 8.167 18.360 ( 0.045 0.078 1.811) 1.813 18.502 ( 2.489 4.310 -1.806) 5.295 21.749 ( -2.529 -4.380 0.683) 5.103 21.794 ( -0.618 -1.071 -0.064) 1.238 22.032 ( 0.605 1.047 2.024) 2.358 22.441 ( -1.211 -2.098 -7.825) 8.191 27.029 ( -1.791 -3.102 1.998) 4.102 27.266 ( 0.319 0.552 2.286) 2.373 27.422 ( 0.283 0.490 -11.721) 11.735 27.984 ( 2.989 5.177 -13.748) 14.992 28.045 ( 0.107 0.186 6.696) 6.700 28.244 ( -0.987 -1.710 12.557) 12.711 28.521 ( -1.274 -2.206 -2.067) 3.280 28.609 ( 0.160 0.277 2.864) 2.882 29.050 ( 0.669 1.158 -7.233) 7.355 29.260 ( 1.509 2.614 -8.298) 8.830 29.394 ( 1.068 1.849 29.636) 29.713 29.882 ( -0.566 -0.980 3.528) 3.705 30.115 ( -0.749 -1.297 0.799) 1.697 30.331 ( 2.098 3.634 1.389) 4.420 30.541 ( 1.665 2.884 -0.129) 3.332 30.613 ( 4.611 7.986 -2.134) 9.465 31.837 ( -6.248 -10.822 -5.702) 13.736 31.863 ( -4.338 -7.514 -5.897) 10.491 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -1.534 -2.992 14.529) 14.913 1.661 ( -0.284 -2.886 4.193) 5.098 1.844 ( -0.905 -0.695 -5.301) 5.423 1.976 ( 1.016 -3.319 -7.174) 7.970 2.399 ( 3.976 14.091 10.044) 17.755 2.554 ( 2.821 4.106 6.981) 8.576 2.772 ( -1.245 -0.573 8.897) 9.002 2.864 ( -9.324 -3.503 9.303) 13.630 3.210 ( -2.621 -1.592 16.229) 16.517 3.431 ( 3.006 -11.225 11.910) 16.640 3.654 ( -0.186 4.499 -3.031) 5.428 3.834 ( -3.075 8.663 7.024) 11.569 4.085 ( 3.679 -1.707 -5.465) 6.805 4.372 ( 12.222 4.485 -4.219) 13.685 4.789 ( -5.342 -2.565 5.302) 7.952 5.052 ( 3.370 0.566 10.267) 10.821 5.220 ( -3.291 -2.320 -8.307) 9.231 5.274 ( 4.884 5.848 -10.158) 12.698 5.382 ( -1.685 4.207 -17.409) 17.989 5.587 ( -1.114 -0.027 -8.339) 8.413 5.832 ( -5.352 -3.659 1.604) 6.679 5.941 ( 2.788 5.266 -5.269) 7.954 6.064 ( 1.839 -2.397 -17.088) 17.353 6.323 ( -1.130 0.037 4.033) 4.188 6.369 ( -0.331 -4.644 -4.747) 6.649 6.732 ( 1.042 3.622 -2.310) 4.420 6.862 ( -0.040 -5.963 9.432) 11.159 6.972 ( -1.348 -5.270 6.107) 8.178 7.041 ( -2.061 1.287 -1.341) 2.775 7.526 ( 0.630 4.441 3.309) 5.574 7.696 ( -6.482 -1.332 7.199) 9.778 7.797 ( 0.134 -2.315 9.635) 9.910 8.050 ( 2.483 -7.685 2.444) 8.438 8.734 ( -0.198 -4.617 -5.115) 6.894 8.929 ( 1.009 -0.548 13.307) 13.357 10.323 ( -0.964 7.467 -18.657) 20.119 10.806 ( -1.057 -0.461 4.008) 4.170 11.034 ( 1.790 -1.352 -3.630) 4.267 11.247 ( 1.517 2.258 -4.278) 5.070 11.267 ( 0.376 2.917 -4.639) 5.493 11.348 ( -1.424 -3.260 4.521) 5.753 11.407 ( 0.188 -3.881 1.750) 4.261 11.618 ( -1.561 2.934 0.861) 3.433 11.818 ( -0.214 -2.544 -3.470) 4.308 12.521 ( -0.231 8.484 1.046) 8.551 12.637 ( 0.844 15.053 -1.189) 15.123 13.326 ( 5.718 -8.658 5.696) 11.836 13.681 ( 3.165 1.445 2.117) 4.072 13.881 ( 1.884 0.421 -0.979) 2.165 14.087 ( -6.316 0.664 -11.982) 13.561 14.176 ( -1.171 -6.681 -5.608) 8.801 14.285 ( 0.544 -7.870 -9.376) 12.254 14.929 ( -0.322 4.707 16.206) 16.878 15.107 ( 0.367 0.602 9.194) 9.221 15.279 ( 2.508 5.286 6.550) 8.783 15.513 ( -1.534 -3.905 2.857) 5.075 15.778 ( -0.760 6.975 -7.302) 10.126 15.854 ( -0.491 -1.282 3.285) 3.561 15.947 ( -0.288 -1.468 -0.614) 1.617 16.350 ( -0.011 -5.585 -6.623) 8.663 18.364 ( 0.534 -0.544 2.836) 2.937 18.568 ( 0.256 3.730 -2.128) 4.302 21.681 ( -1.245 -2.185 1.019) 2.713 21.782 ( -1.724 2.403 -1.021) 3.129 22.044 ( 1.337 -1.864 2.386) 3.310 22.413 ( 0.348 -2.171 -5.997) 6.387 26.979 ( 0.463 -4.060 2.609) 4.848 27.273 ( 0.148 0.140 4.716) 4.721 27.438 ( -0.030 1.324 -12.813) 12.881 28.039 ( -0.317 1.462 2.597) 2.997 28.086 ( 2.401 3.108 -13.996) 14.537 28.201 ( -2.107 -1.267 15.947) 16.135 28.488 ( -0.190 -1.643 -1.897) 2.517 28.612 ( 0.021 0.107 2.616) 2.619 29.067 ( -0.196 1.452 -8.655) 8.778 29.297 ( 1.151 0.117 -9.511) 9.582 29.431 ( 0.216 2.444 29.001) 29.105 29.858 ( -0.078 -1.895 5.023) 5.369 30.092 ( -0.658 -0.410 0.045) 0.777 30.396 ( 0.431 3.987 2.588) 4.772 30.562 ( 0.941 -1.552 0.035) 1.815 30.752 ( -1.334 11.913 -3.507) 12.491 31.687 ( -2.025 -5.105 -5.973) 8.114 31.741 ( 0.977 -10.043 -5.798) 11.637 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -0.000 -0.000 15.500) 15.500 1.633 ( -0.000 -0.000 4.552) 4.552 1.822 ( -0.000 -0.000 -4.206) 4.206 1.948 ( -0.000 -0.000 -9.266) 9.266 2.566 ( -0.000 -0.000 4.766) 4.766 2.586 ( 0.000 0.000 -1.122) 1.122 2.789 ( -0.000 -0.000 16.467) 16.467 2.835 ( -0.000 -0.000 16.378) 16.378 3.189 ( -0.000 -0.000 18.743) 18.743 3.267 ( -0.000 -0.000 11.334) 11.334 3.650 ( -0.000 -0.000 -2.766) 2.766 4.056 ( -0.000 -0.000 10.173) 10.173 4.067 ( -0.000 -0.000 -7.387) 7.387 4.398 ( -0.000 -0.000 -14.387) 14.387 4.642 ( -0.000 -0.000 7.596) 7.596 5.105 ( -0.000 -0.000 17.533) 17.533 5.227 ( -0.000 -0.000 -5.266) 5.266 5.380 ( -0.000 -0.000 -20.909) 20.909 5.402 ( -0.000 -0.000 -16.205) 16.205 5.644 ( -0.000 -0.000 6.135) 6.135 5.669 ( -0.000 -0.000 -9.972) 9.972 6.014 ( -0.000 -0.000 -6.935) 6.935 6.106 ( -0.000 -0.000 -14.093) 14.093 6.204 ( 0.000 0.000 -16.551) 16.551 6.411 ( -0.000 -0.000 12.550) 12.550 6.776 ( 0.000 0.000 -3.014) 3.014 6.779 ( -0.000 -0.000 14.584) 14.584 6.916 ( -0.000 -0.000 2.453) 2.453 7.056 ( -0.000 -0.000 -1.820) 1.820 7.625 ( 0.000 0.000 -4.314) 4.314 7.644 ( -0.000 -0.000 10.729) 10.729 7.755 ( -0.000 -0.000 17.068) 17.068 7.981 ( -0.000 -0.000 -0.475) 0.475 8.680 ( -0.000 -0.000 -6.817) 6.817 8.930 ( -0.000 -0.000 15.965) 15.965 10.398 ( -0.000 -0.000 -19.445) 19.445 10.801 ( -0.000 -0.000 4.452) 4.452 11.022 ( -0.000 -0.000 -3.924) 3.924 11.277 ( -0.000 -0.000 1.639) 1.639 11.290 ( -0.000 -0.000 -6.330) 6.330 11.310 ( 0.000 0.000 6.823) 6.823 11.369 ( -0.000 -0.000 -4.448) 4.448 11.656 ( -0.000 -0.000 0.418) 0.418 11.783 ( -0.000 -0.000 -3.727) 3.727 12.605 ( -0.000 -0.000 1.626) 1.626 12.851 ( -0.000 -0.000 -4.340) 4.340 13.181 ( -0.000 -0.000 9.276) 9.276 13.716 ( -0.000 -0.000 3.034) 3.034 13.839 ( -0.000 -0.000 2.414) 2.414 14.109 ( -0.000 -0.000 -4.035) 4.035 14.127 ( -0.000 -0.000 -19.486) 19.486 14.186 ( -0.000 -0.000 -10.172) 10.172 14.983 ( -0.000 -0.000 20.486) 20.486 15.110 ( -0.000 -0.000 9.418) 9.418 15.384 ( -0.000 -0.000 9.194) 9.194 15.415 ( 0.000 0.000 -0.133) 0.133 15.839 ( -0.000 -0.000 3.675) 3.675 15.877 ( -0.000 -0.000 -4.190) 4.190 15.928 ( -0.000 -0.000 -7.579) 7.579 16.279 ( -0.000 -0.000 -5.097) 5.097 18.359 ( -0.000 -0.000 3.478) 3.478 18.607 ( -0.000 -0.000 -2.465) 2.465 21.657 ( -0.000 -0.000 1.235) 1.235 21.816 ( -0.000 -0.000 -2.428) 2.428 22.016 ( -0.000 -0.000 3.297) 3.297 22.392 ( -0.000 -0.000 -5.425) 5.425 26.937 ( -0.000 -0.000 3.479) 3.479 27.275 ( -0.000 -0.000 5.668) 5.668 27.451 ( -0.000 -0.000 -13.763) 13.763 28.056 ( -0.000 -0.000 4.333) 4.333 28.118 ( -0.000 -0.000 -21.394) 21.394 28.188 ( -0.000 -0.000 21.298) 21.298 28.470 ( -0.000 -0.000 -1.590) 1.590 28.613 ( -0.000 -0.000 2.317) 2.317 29.083 ( -0.000 -0.000 -9.761) 9.761 29.296 ( -0.000 -0.000 -9.891) 9.891 29.459 ( -0.000 -0.000 29.197) 29.197 29.835 ( -0.000 -0.000 6.063) 6.063 30.087 ( -0.000 -0.000 -0.575) 0.575 30.456 ( -0.000 -0.000 5.048) 5.048 30.526 ( -0.000 -0.000 -1.632) 1.632 30.895 ( -0.000 -0.000 -5.214) 5.214 31.618 ( -0.000 -0.000 -4.629) 4.629 31.637 ( -0.000 -0.000 -6.331) 6.331 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 0.000 0.000 31.545) 31.545 1.349 ( 0.000 0.000 31.545) 31.545 1.887 ( 0.000 0.000 -20.478) 20.478 1.887 ( 0.000 0.000 -20.478) 20.478 1.943 ( 0.000 0.000 6.277) 6.277 1.960 ( 0.000 0.000 1.778) 1.778 2.975 ( -0.000 0.000 56.049) 56.049 3.275 ( -0.000 0.000 4.823) 4.823 3.275 ( 0.000 0.000 4.823) 4.823 3.465 ( 0.000 0.000 -13.661) 13.661 3.465 ( 0.000 0.000 -13.661) 13.661 4.104 ( 0.000 0.000 -52.449) 52.449 4.142 ( 0.000 0.000 17.233) 17.233 4.142 ( 0.000 0.000 17.233) 17.233 4.372 ( 0.000 0.000 -4.889) 4.889 4.372 ( 0.000 0.000 -4.889) 4.889 4.630 ( 0.000 -0.000 12.957) 12.957 4.921 ( 0.000 0.000 -15.221) 15.221 5.642 ( -0.000 0.000 2.213) 2.213 5.642 ( 0.000 0.000 2.213) 2.213 5.769 ( 0.000 0.000 -6.662) 6.662 5.769 ( 0.000 0.000 -6.662) 6.662 6.343 ( 0.000 0.000 5.408) 5.408 6.343 ( 0.000 0.000 5.408) 5.408 6.464 ( 0.000 0.000 -4.472) 4.472 6.464 ( 0.000 0.000 -4.472) 4.472 7.130 ( -0.000 0.000 9.185) 9.185 7.341 ( 0.000 0.000 -10.832) 10.832 8.378 ( 0.000 0.000 22.487) 22.487 8.512 ( 0.000 0.000 14.513) 14.513 8.512 ( 0.000 0.000 14.513) 14.513 8.764 ( 0.000 -0.000 -15.474) 15.474 8.812 ( 0.000 -0.000 -14.157) 14.157 8.812 ( 0.000 -0.000 -14.157) 14.157 9.107 ( 0.000 0.000 6.647) 6.647 9.240 ( 0.000 0.000 -6.203) 6.203 10.908 ( 0.000 0.000 0.030) 0.030 10.908 ( 0.000 0.000 0.030) 0.030 10.955 ( 0.000 0.000 -4.413) 4.413 10.955 ( 0.000 0.000 -4.413) 4.413 11.475 ( 0.000 0.000 3.994) 3.994 11.475 ( 0.000 0.000 3.994) 3.994 11.517 ( 0.000 0.000 0.113) 0.113 11.517 ( 0.000 0.000 0.113) 0.113 11.741 ( 0.000 0.000 12.058) 12.058 11.990 ( 0.000 0.000 -11.893) 11.893 13.004 ( 0.000 -0.000 9.283) 9.283 13.004 ( 0.000 0.000 9.283) 9.283 13.221 ( 0.000 0.000 -11.794) 11.794 13.221 ( 0.000 0.000 -11.794) 11.794 14.824 ( 0.000 -0.000 6.629) 6.629 14.876 ( 0.000 -0.000 13.290) 13.290 14.876 ( 0.000 0.000 13.290) 13.290 14.964 ( 0.000 0.000 -7.025) 7.025 15.123 ( 0.000 0.000 -10.749) 10.749 15.123 ( 0.000 0.000 -10.749) 10.749 16.102 ( 0.000 0.000 0.582) 0.582 16.115 ( 0.000 0.000 -0.626) 0.626 16.219 ( 0.000 0.000 7.218) 7.218 16.359 ( 0.000 0.000 -6.293) 6.293 18.406 ( 0.000 -0.000 1.628) 1.628 18.439 ( 0.000 0.000 -1.611) 1.611 21.916 ( 0.000 0.000 2.360) 2.360 21.916 ( 0.000 0.000 2.360) 2.360 21.965 ( 0.000 0.000 -2.300) 2.300 21.965 ( 0.000 0.000 -2.300) 2.300 27.137 ( 0.000 0.000 7.766) 7.766 27.137 ( 0.000 0.000 7.766) 7.766 27.330 ( 0.000 0.000 -11.389) 11.389 27.330 ( 0.000 -0.000 -11.389) 11.389 28.565 ( -0.000 0.000 2.808) 2.808 28.579 ( 0.000 0.000 15.330) 15.330 28.579 ( 0.000 0.000 15.330) 15.330 28.619 ( 0.000 0.000 -2.370) 2.370 28.854 ( 0.000 0.000 -11.622) 11.622 28.854 ( 0.000 0.000 -11.622) 11.622 30.028 ( 0.000 0.000 7.772) 7.772 30.116 ( 0.000 0.000 1.051) 1.051 30.116 ( 0.000 0.000 1.051) 1.051 30.139 ( 0.000 0.000 -1.128) 1.128 30.139 ( 0.000 0.000 -1.128) 1.128 30.206 ( 0.000 0.000 -9.364) 9.364 32.443 ( 0.000 0.000 7.397) 7.397 32.584 ( 0.000 -0.000 -6.270) 6.270 ======================= Grid point 183 (26/36) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 7.594 4.384 25.600) 27.060 1.442 ( 8.454 4.881 23.596) 25.536 1.855 ( -2.775 -1.602 -8.301) 8.898 1.859 ( -2.706 -1.563 -14.312) 14.649 1.949 ( 0.734 0.424 -3.711) 3.806 1.975 ( 1.979 1.142 -3.374) 4.075 3.034 ( 5.006 2.890 44.203) 44.580 3.297 ( 1.973 1.139 4.790) 5.304 3.348 ( 5.670 3.273 11.201) 12.974 3.406 ( -4.764 -2.750 -12.457) 13.618 3.501 ( 3.406 1.966 -12.204) 12.822 4.046 ( -7.273 -4.199 16.435) 18.456 4.108 ( -2.680 -1.547 15.697) 15.999 4.179 ( 4.136 2.388 -40.767) 41.046 4.369 ( 1.536 0.887 -15.147) 15.251 4.370 ( 0.104 0.060 -5.529) 5.530 4.732 ( 7.898 4.560 12.552) 15.516 4.978 ( 4.845 2.797 -11.173) 12.495 5.639 ( -1.064 -0.614 3.101) 3.335 5.684 ( 1.174 0.678 1.395) 1.945 5.795 ( 3.216 1.857 -3.410) 5.042 5.805 ( 3.157 1.823 -1.947) 4.133 6.347 ( 0.519 0.300 2.240) 2.318 6.375 ( 2.266 1.308 0.815) 2.740 6.425 ( -2.824 -1.631 -3.098) 4.498 6.449 ( -1.649 -0.952 -3.949) 4.385 7.137 ( 0.760 0.439 7.276) 7.329 7.314 ( -1.837 -1.060 -9.395) 9.632 8.040 ( -23.955 -13.831 14.864) 31.402 8.195 ( -30.408 -17.556 2.218) 35.182 8.447 ( -7.237 -4.179 10.856) 13.700 8.569 ( -7.213 -4.164 8.880) 12.174 8.658 ( -10.175 -5.874 -6.368) 13.364 8.831 ( 0.190 0.110 -12.390) 12.392 9.099 ( 0.054 0.031 9.573) 9.573 9.333 ( 6.751 3.898 -13.401) 15.504 10.921 ( 0.429 0.248 0.090) 0.504 10.946 ( 2.161 1.248 -1.090) 2.723 10.993 ( 3.297 1.903 -2.796) 4.723 11.025 ( 5.154 2.975 -4.543) 7.487 11.485 ( -0.204 -0.118 4.536) 4.542 11.521 ( 0.964 0.556 1.083) 1.553 11.550 ( 1.073 0.619 7.817) 7.914 11.628 ( 9.335 5.390 1.061) 10.832 11.901 ( 11.252 6.496 1.352) 13.062 11.984 ( 0.803 0.464 -7.728) 7.784 13.077 ( 6.405 3.698 8.224) 11.060 13.200 ( 10.730 6.195 -1.079) 12.437 13.295 ( 10.661 6.155 -9.706) 15.677 13.323 ( 8.708 5.027 -7.897) 12.785 14.696 ( -6.499 -3.752 7.250) 10.435 14.848 ( -7.104 -4.102 -6.547) 10.495 14.919 ( 2.734 1.578 8.499) 9.067 14.979 ( 3.438 1.985 9.846) 10.616 15.125 ( 1.091 0.630 -7.659) 7.762 15.196 ( 4.052 2.339 -8.277) 9.508 16.077 ( -2.197 -1.268 0.436) 2.573 16.080 ( -2.898 -1.673 0.282) 3.359 16.201 ( -1.562 -0.902 7.609) 7.820 16.355 ( -0.405 -0.234 -7.124) 7.139 18.381 ( -1.540 -0.889 1.463) 2.303 18.412 ( -2.002 -1.156 -1.470) 2.739 21.917 ( -1.234 -0.712 0.695) 1.585 21.932 ( -0.316 -0.182 0.276) 0.457 21.968 ( 1.617 0.934 1.697) 2.523 22.052 ( 7.289 4.208 -6.349) 10.543 27.146 ( 0.655 0.378 5.817) 5.866 27.157 ( 1.670 0.964 8.043) 8.271 27.319 ( -0.821 -0.474 -10.435) 10.478 27.368 ( 3.300 1.905 -12.316) 12.892 28.458 ( -5.603 -3.235 10.193) 12.073 28.570 ( -1.454 -0.840 5.032) 5.304 28.611 ( -0.059 -0.034 6.939) 6.939 28.649 ( 2.509 1.448 7.895) 8.410 28.856 ( 0.170 0.098 -10.579) 10.581 28.879 ( 2.221 1.282 -11.933) 12.205 29.974 ( -2.341 -1.351 4.414) 5.176 30.013 ( -5.879 -3.394 2.498) 7.234 30.142 ( 1.140 0.658 0.968) 1.635 30.151 ( 2.244 1.296 -0.050) 2.592 30.247 ( 7.548 4.358 1.335) 8.818 30.303 ( 4.636 2.677 -4.446) 6.959 32.292 ( -11.427 -6.598 7.962) 15.412 32.451 ( -11.263 -6.503 -7.233) 14.881 ======================= Grid point 184 (27/36) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 2.136 1.233 9.948) 10.249 1.629 ( 7.600 4.388 12.506) 15.278 1.803 ( -0.805 -0.465 -7.136) 7.196 1.830 ( 2.439 1.408 -2.974) 4.096 2.007 ( 7.336 4.236 -1.238) 8.561 2.056 ( 5.499 3.175 -3.986) 7.497 3.106 ( 0.042 0.024 16.609) 16.609 3.265 ( -7.113 -4.107 -6.292) 10.346 3.367 ( 3.468 2.002 5.116) 6.497 3.491 ( 6.187 3.572 4.191) 8.283 3.641 ( 8.259 4.768 9.395) 13.387 3.912 ( -1.440 -0.831 18.724) 18.798 4.028 ( -4.025 -2.324 7.275) 8.633 4.205 ( -0.497 -0.287 -11.577) 11.591 4.381 ( 0.866 0.500 -6.054) 6.136 4.518 ( 10.814 6.244 -32.843) 35.137 4.919 ( 8.152 4.707 8.733) 12.841 5.094 ( 4.261 2.460 -7.783) 9.208 5.566 ( -5.819 -3.360 3.644) 7.644 5.639 ( -4.990 -2.881 -1.399) 5.929 5.855 ( -0.045 -0.026 5.558) 5.558 5.875 ( 2.794 1.613 3.620) 4.849 6.329 ( -5.356 -3.092 -1.005) 6.266 6.352 ( -2.966 -1.712 -0.333) 3.440 6.426 ( 3.142 1.814 -3.719) 5.196 6.439 ( 2.686 1.551 -7.533) 8.147 7.158 ( 0.432 0.249 4.550) 4.577 7.272 ( -3.644 -2.104 -5.748) 7.124 7.533 ( -18.997 -10.968 7.336) 23.130 7.587 ( -19.349 -11.171 2.510) 22.483 8.225 ( -11.825 -6.827 6.541) 15.140 8.295 ( -14.745 -8.513 0.470) 17.033 8.546 ( -2.538 -1.465 11.197) 11.575 8.810 ( -1.751 -1.011 -12.120) 12.288 9.128 ( 2.463 1.422 14.434) 14.711 9.485 ( 6.584 3.801 -19.628) 21.049 10.932 ( 0.569 0.329 1.042) 1.232 10.982 ( 1.458 0.842 -3.791) 4.148 11.070 ( 2.745 1.585 0.142) 3.173 11.098 ( 0.579 0.334 -1.383) 1.536 11.467 ( -0.253 -0.146 4.556) 4.565 11.529 ( -0.441 -0.255 -0.131) 0.526 11.607 ( 3.515 2.030 5.290) 6.668 11.742 ( 1.425 0.823 -7.567) 7.744 12.084 ( 7.084 4.090 1.959) 8.411 12.103 ( 7.455 4.304 1.153) 8.686 13.266 ( 10.283 5.937 4.862) 12.830 13.340 ( 5.956 3.439 -2.885) 7.458 13.555 ( 11.013 6.358 -0.172) 12.717 13.647 ( 14.934 8.622 -10.143) 20.006 14.562 ( -5.806 -3.352 3.663) 7.640 14.668 ( -8.805 -5.083 -6.398) 12.013 14.995 ( -0.640 -0.369 6.088) 6.132 15.007 ( 4.735 2.734 3.489) 6.486 15.188 ( 3.643 2.104 -0.306) 4.218 15.260 ( 1.727 0.997 -5.247) 5.613 16.003 ( -3.811 -2.200 2.163) 4.903 16.014 ( -3.247 -1.875 0.500) 3.782 16.151 ( -2.913 -1.682 7.860) 8.549 16.335 ( -1.547 -0.893 -9.099) 9.273 18.367 ( 0.587 0.339 0.289) 0.737 18.380 ( -0.397 -0.229 -0.742) 0.872 21.867 ( -3.182 -1.837 0.346) 3.691 21.878 ( -3.952 -2.282 -0.622) 4.605 22.040 ( 3.961 2.287 5.688) 7.299 22.201 ( 5.459 3.152 -10.712) 12.429 27.158 ( 0.399 0.230 2.052) 2.103 27.187 ( 0.272 0.157 5.091) 5.101 27.316 ( 1.209 0.698 -4.229) 4.453 27.464 ( 5.120 2.956 -13.748) 14.966 28.339 ( -5.027 -2.902 11.196) 12.611 28.514 ( -3.281 -1.894 -5.535) 6.707 28.622 ( 0.695 0.401 16.215) 16.235 28.687 ( 1.078 0.623 6.366) 6.487 28.862 ( 0.433 0.250 -8.592) 8.606 28.943 ( 3.394 1.960 -12.941) 13.521 29.908 ( -3.553 -2.051 9.231) 10.102 29.941 ( -0.957 -0.553 2.242) 2.500 30.173 ( 1.377 0.795 3.839) 4.156 30.219 ( 3.799 2.193 -0.694) 4.441 30.380 ( 2.496 1.441 0.502) 2.925 30.407 ( 6.452 3.725 -0.929) 7.508 32.042 ( -10.099 -5.830 2.583) 11.944 32.151 ( -14.673 -8.471 -7.044) 18.349 ======================= Grid point 185 (28/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -5.237 -3.023 11.665) 13.139 1.680 ( -1.113 -0.642 -1.224) 1.775 1.851 ( -0.665 -0.384 -1.243) 1.461 1.872 ( 4.424 2.554 -4.416) 6.753 2.228 ( 10.168 5.870 4.415) 12.543 2.306 ( 15.379 8.879 -2.677) 17.959 3.074 ( -0.954 -0.551 10.215) 10.274 3.104 ( -6.880 -3.972 2.224) 8.250 3.443 ( 2.909 1.680 7.781) 8.475 3.578 ( -0.491 -0.284 -0.115) 0.579 3.706 ( 3.017 1.742 5.516) 6.524 3.949 ( -3.117 -1.800 -0.525) 3.637 4.139 ( 17.035 9.835 24.110) 31.116 4.211 ( 1.297 0.749 0.758) 1.679 4.406 ( 1.353 0.781 -6.853) 7.029 4.776 ( 11.489 6.633 -28.933) 31.830 5.041 ( 1.353 0.781 -0.651) 1.692 5.071 ( -7.646 -4.414 -6.103) 10.732 5.462 ( -0.654 -0.377 -1.954) 2.095 5.489 ( -7.130 -4.117 -2.012) 8.475 5.760 ( -8.093 -4.672 10.835) 14.308 5.931 ( 1.358 0.784 -3.395) 3.740 6.182 ( -5.870 -3.389 2.820) 7.342 6.260 ( -4.658 -2.689 -3.676) 6.515 6.491 ( 1.055 0.609 -2.687) 2.950 6.542 ( 5.529 3.192 -4.430) 7.770 7.079 ( -9.401 -5.428 1.142) 10.916 7.091 ( -5.469 -3.157 0.283) 6.321 7.322 ( -1.349 -0.779 8.325) 8.469 7.445 ( 0.816 0.471 -3.314) 3.446 7.982 ( -9.375 -5.413 4.524) 11.733 8.002 ( -11.181 -6.455 2.398) 13.131 8.504 ( -1.306 -0.754 12.302) 12.394 8.771 ( -1.556 -0.898 -11.487) 11.627 9.189 ( 2.739 1.582 17.710) 17.991 9.609 ( 4.569 2.638 -21.911) 22.537 10.935 ( -0.717 -0.414 4.311) 4.390 11.017 ( 1.776 1.026 -4.206) 4.679 11.080 ( -0.776 -0.448 -0.577) 1.065 11.095 ( -0.318 -0.184 -2.163) 2.194 11.478 ( 0.684 0.395 1.172) 1.413 11.504 ( -1.478 -0.853 -0.451) 1.765 11.666 ( 1.507 0.870 4.225) 4.570 11.759 ( 0.583 0.337 -5.412) 5.454 12.219 ( 4.662 2.691 2.186) 5.809 12.253 ( 6.209 3.585 -1.144) 7.261 13.489 ( 7.644 4.413 1.527) 8.958 13.506 ( 10.950 6.322 0.443) 12.652 13.752 ( 6.582 3.800 3.416) 8.333 13.873 ( 5.420 3.129 -8.648) 10.675 14.426 ( -6.987 -4.034 0.399) 8.078 14.475 ( -8.408 -4.854 -4.242) 10.595 14.994 ( 0.870 0.502 8.778) 8.835 15.110 ( 4.171 2.408 -1.014) 4.922 15.260 ( 2.850 1.645 0.380) 3.313 15.291 ( 1.677 0.968 -2.934) 3.515 15.923 ( -3.393 -1.959 4.979) 6.335 15.949 ( -2.397 -1.384 0.975) 2.934 16.081 ( -3.219 -1.858 6.955) 7.886 16.289 ( -2.485 -1.434 -11.228) 11.589 18.399 ( 1.776 1.025 -0.007) 2.050 18.401 ( 2.062 1.191 -0.326) 2.403 21.777 ( -4.714 -2.722 0.698) 5.488 21.788 ( -3.648 -2.106 -0.414) 4.233 22.121 ( 3.156 1.822 6.098) 7.104 22.285 ( 2.405 1.389 -9.982) 10.361 27.165 ( 0.236 0.136 -1.178) 1.209 27.168 ( -1.434 -0.828 0.868) 1.870 27.372 ( 3.210 1.853 4.020) 5.467 27.578 ( 4.961 2.864 -14.821) 15.889 28.244 ( -3.511 -2.027 10.806) 11.541 28.438 ( -3.391 -1.958 -7.698) 8.636 28.633 ( 0.282 0.163 18.138) 18.141 28.702 ( 0.351 0.202 5.555) 5.570 28.874 ( 0.616 0.355 -6.677) 6.715 29.017 ( 2.999 1.732 -14.573) 14.979 29.858 ( -1.089 -0.629 12.124) 12.189 29.926 ( -0.435 -0.251 1.091) 1.201 30.192 ( 0.216 0.125 8.004) 8.008 30.303 ( 3.533 2.040 -1.934) 4.515 30.423 ( 1.585 0.915 2.493) 3.093 30.516 ( 3.452 1.993 -4.279) 5.848 31.859 ( -11.112 -6.416 -3.773) 13.375 31.867 ( -5.961 -3.442 -4.592) 8.274 ======================= Grid point 186 (29/36) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -2.824 -1.630 14.159) 14.529 1.649 ( -1.099 -0.634 -5.438) 5.584 1.834 ( -0.542 -0.313 3.331) 3.389 1.931 ( 1.135 0.655 -6.681) 6.809 2.445 ( 7.181 4.146 6.165) 10.332 2.536 ( 4.716 2.723 -4.089) 6.810 2.985 ( -3.484 -2.011 14.253) 14.810 3.113 ( 3.387 1.955 11.627) 12.267 3.486 ( 1.066 0.616 9.573) 9.652 3.508 ( -3.280 -1.894 8.186) 9.020 3.818 ( 4.361 2.518 -3.810) 6.315 3.893 ( -1.681 -0.971 0.070) 1.943 4.249 ( 1.458 0.842 6.392) 6.610 4.435 ( 1.905 1.100 -2.480) 3.315 4.470 ( 9.484 5.476 9.293) 14.363 4.857 ( -5.849 -3.377 -15.265) 16.692 4.949 ( -6.502 -3.754 -11.313) 13.578 4.988 ( 4.372 2.524 -19.539) 20.181 5.403 ( -1.267 -0.732 4.455) 4.689 5.536 ( 5.595 3.230 -9.022) 11.097 5.580 ( -5.669 -3.273 12.482) 14.094 5.854 ( -7.013 -4.049 -13.864) 16.055 6.102 ( -1.643 -0.949 6.508) 6.779 6.238 ( 2.050 1.184 -6.827) 7.226 6.469 ( -2.140 -1.235 6.512) 6.965 6.624 ( 1.728 0.998 -6.139) 6.455 6.956 ( -2.187 -1.263 3.709) 4.487 7.024 ( -0.890 -0.514 -1.457) 1.783 7.324 ( 0.319 0.184 10.551) 10.558 7.474 ( 1.012 0.584 -3.367) 3.564 7.829 ( -4.249 -2.453 4.269) 6.504 7.840 ( -3.299 -1.904 3.605) 5.244 8.487 ( -0.321 -0.185 12.202) 12.207 8.748 ( -0.524 -0.303 -10.966) 10.982 9.235 ( 1.163 0.671 19.423) 19.469 9.678 ( 1.658 0.957 -22.369) 22.451 10.907 ( -1.092 -0.630 6.945) 7.059 11.052 ( 1.195 0.690 -4.169) 4.391 11.076 ( -0.937 -0.541 -5.401) 5.508 11.084 ( 0.571 0.330 -3.127) 3.196 11.477 ( -0.795 -0.459 1.211) 1.520 11.484 ( -0.017 -0.010 0.279) 0.279 11.680 ( 0.120 0.069 5.081) 5.083 11.769 ( 0.227 0.131 -3.923) 3.932 12.286 ( 1.540 0.889 2.547) 3.107 12.356 ( 2.641 1.525 -4.425) 5.375 13.662 ( 7.029 4.058 1.807) 8.315 13.690 ( 4.339 2.505 -1.533) 5.240 13.876 ( 5.311 3.067 0.785) 6.183 13.892 ( -2.759 -1.593 -1.712) 3.617 14.261 ( -6.696 -3.866 1.114) 7.812 14.333 ( -3.609 -2.084 -5.874) 7.202 15.021 ( 0.965 0.557 10.189) 10.250 15.173 ( 1.416 0.818 -3.409) 3.781 15.308 ( 1.321 0.763 0.569) 1.628 15.335 ( 1.698 0.980 -2.001) 2.802 15.863 ( -1.705 -0.985 8.388) 8.616 15.915 ( -0.748 -0.432 1.265) 1.532 16.026 ( -1.467 -0.847 5.333) 5.595 16.241 ( -1.393 -0.804 -12.735) 12.836 18.437 ( 1.178 0.680 0.173) 1.371 18.439 ( 1.096 0.633 -0.140) 1.274 21.696 ( -2.140 -1.236 1.626) 2.958 21.726 ( -1.644 -0.949 -1.220) 2.257 22.170 ( 1.162 0.671 5.760) 5.914 22.317 ( 0.637 0.368 -8.476) 8.508 27.142 ( -0.662 -0.382 0.841) 1.136 27.169 ( 0.093 0.054 -2.979) 2.981 27.429 ( 1.574 0.909 6.951) 7.185 27.662 ( 2.267 1.309 -15.651) 15.868 28.190 ( -1.345 -0.776 9.935) 10.056 28.379 ( -1.643 -0.949 -7.544) 7.778 28.635 ( 0.016 0.009 18.453) 18.453 28.706 ( 0.065 0.038 5.225) 5.225 28.885 ( 0.295 0.170 -5.457) 5.468 29.064 ( 1.183 0.683 -15.946) 16.005 29.850 ( 0.030 0.017 12.175) 12.175 29.920 ( -0.098 -0.056 0.824) 0.832 30.187 ( -0.344 -0.198 10.971) 10.978 30.359 ( 1.348 0.778 -3.311) 3.659 30.450 ( 0.729 0.421 2.799) 2.922 30.564 ( 1.017 0.587 -6.329) 6.438 31.689 ( -4.059 -2.344 -0.435) 4.708 31.779 ( -2.008 -1.159 -8.405) 8.719 ======================= Grid point 192 (30/36) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 1.398 2.422 14.635) 14.900 1.665 ( 8.710 15.086 14.883) 22.912 1.759 ( -2.530 -4.382 -8.127) 9.574 1.901 ( 0.144 0.249 0.417) 0.507 1.948 ( 2.793 4.837 -7.126) 9.054 2.018 ( 1.537 2.663 -5.723) 6.496 3.103 ( 1.315 2.278 22.829) 22.980 3.310 ( -2.197 -3.805 -5.970) 7.412 3.342 ( 0.339 0.586 2.339) 2.435 3.472 ( 4.048 7.012 6.270) 10.240 3.574 ( 4.677 8.101 5.584) 10.894 3.920 ( -3.847 -6.664 16.785) 18.465 4.082 ( -1.140 -1.975 17.751) 17.897 4.162 ( -2.200 -3.811 -17.469) 18.015 4.421 ( 3.927 6.801 -21.357) 22.755 4.450 ( 3.575 6.192 -24.666) 25.682 4.858 ( 4.585 7.942 12.262) 15.312 5.075 ( 3.699 6.407 -7.943) 10.855 5.602 ( -1.777 -3.078 3.493) 4.983 5.677 ( -2.611 -4.523 -3.218) 6.135 5.775 ( -0.063 -0.109 10.368) 10.369 5.920 ( 2.934 5.082 -2.838) 6.519 6.322 ( -1.306 -2.262 0.062) 2.612 6.374 ( -1.004 -1.739 -2.692) 3.359 6.407 ( -1.975 -3.421 -1.913) 4.389 6.446 ( 2.213 3.833 -5.409) 6.989 7.155 ( 0.799 1.384 5.572) 5.797 7.296 ( -0.124 -0.215 -7.423) 7.427 7.652 ( -13.177 -22.823 8.540) 27.703 7.714 ( -15.373 -26.627 3.606) 30.957 8.301 ( -6.094 -10.556 8.074) 14.620 8.414 ( -7.824 -13.552 -1.597) 15.730 8.522 ( -3.057 -5.295 11.466) 12.995 8.794 ( -1.902 -3.295 -12.986) 13.532 9.123 ( 1.528 2.647 14.037) 14.366 9.461 ( 4.805 8.323 -18.822) 21.134 10.916 ( -0.079 -0.137 0.759) 0.775 10.978 ( 0.770 1.334 -5.158) 5.383 11.049 ( 1.892 3.278 1.681) 4.141 11.099 ( 1.623 2.812 -2.680) 4.210 11.497 ( 0.373 0.646 3.901) 3.972 11.516 ( 0.073 0.127 2.660) 2.664 11.576 ( 1.275 2.208 5.766) 6.305 11.736 ( 1.807 3.130 -7.304) 8.149 12.035 ( 4.181 7.242 2.141) 8.632 12.069 ( 4.773 8.267 0.000) 9.546 13.191 ( 4.569 7.914 6.101) 10.988 13.343 ( 3.518 6.093 -8.892) 11.339 13.438 ( 6.887 11.928 3.205) 14.141 13.575 ( 9.142 15.834 -10.562) 21.115 14.597 ( -3.394 -5.879 4.885) 8.364 14.721 ( -4.978 -8.622 -6.782) 12.046 14.961 ( 1.722 2.983 5.823) 6.765 15.025 ( 0.858 1.486 4.054) 4.402 15.146 ( 1.430 2.478 0.205) 2.868 15.264 ( 2.154 3.730 -6.494) 7.793 16.024 ( -2.272 -3.935 1.701) 4.852 16.033 ( -1.811 -3.137 0.369) 3.641 16.167 ( -1.562 -2.706 7.848) 8.447 16.342 ( -0.759 -1.314 -8.521) 8.655 18.366 ( -0.099 -0.171 0.698) 0.725 18.386 ( -0.528 -0.915 -1.049) 1.489 21.887 ( -1.358 -2.351 0.845) 2.844 21.909 ( -1.519 -2.630 -1.181) 3.259 22.012 ( 1.906 3.301 5.077) 6.349 22.159 ( 3.350 5.802 -10.151) 12.163 27.146 ( -0.198 -0.342 4.381) 4.399 27.195 ( 1.271 2.202 5.601) 6.151 27.306 ( -0.182 -0.315 -7.008) 7.017 27.436 ( 2.842 4.922 -13.410) 14.565 28.370 ( -3.025 -5.240 11.056) 12.603 28.532 ( -1.738 -3.010 -4.059) 5.343 28.616 ( 0.375 0.649 14.996) 15.015 28.682 ( 0.870 1.508 6.910) 7.126 28.861 ( 0.216 0.374 -9.345) 9.355 28.920 ( 1.650 2.858 -12.621) 13.046 29.934 ( -2.179 -3.775 7.866) 8.993 29.950 ( -0.566 -0.981 2.956) 3.165 30.162 ( 1.004 1.739 2.866) 3.499 30.198 ( 1.787 3.096 -0.747) 3.652 30.366 ( 3.878 6.717 0.012) 7.756 30.367 ( 2.075 3.594 -0.912) 4.249 32.102 ( -6.596 -11.424 4.729) 14.014 32.236 ( -8.482 -14.691 -7.471) 18.536 ======================= Grid point 193 (31/36) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.777 -6.342 9.246) 11.239 1.701 ( 0.732 -4.892 -8.867) 10.153 1.817 ( -2.900 5.428 6.471) 8.930 1.959 ( -1.436 5.079 -1.966) 5.632 2.110 ( 11.376 7.162 2.719) 13.715 2.179 ( 11.334 12.345 -2.573) 16.955 3.071 ( -3.557 -3.950 7.643) 9.310 3.196 ( -4.312 -4.425 -3.239) 6.976 3.390 ( 2.175 2.688 7.781) 8.515 3.586 ( 3.712 4.797 -6.491) 8.884 3.722 ( -1.127 2.962 13.179) 13.555 3.903 ( 5.445 -0.524 16.379) 17.269 4.048 ( 2.052 3.213 18.489) 18.878 4.147 ( 3.832 -0.206 -1.074) 3.985 4.476 ( -1.843 7.033 -15.124) 16.781 4.674 ( 10.229 9.327 -33.205) 35.975 5.007 ( 4.546 4.996 9.049) 11.292 5.155 ( -1.899 2.346 -4.799) 5.669 5.466 ( -8.568 -5.781 0.111) 10.336 5.596 ( 0.686 -5.931 0.806) 6.025 5.744 ( -3.640 -1.771 4.662) 6.174 5.915 ( -1.679 -5.800 -0.303) 6.045 6.254 ( -6.911 -5.225 -2.766) 9.094 6.339 ( 1.325 0.392 -2.234) 2.627 6.380 ( 0.398 -0.557 -0.321) 0.756 6.534 ( 4.255 4.255 -4.129) 7.298 7.151 ( -5.717 -1.940 3.680) 7.070 7.232 ( -9.255 -2.741 0.819) 9.687 7.300 ( -5.485 -11.494 4.736) 13.588 7.404 ( 1.783 -5.572 -3.446) 6.790 8.081 ( -9.245 -7.443 4.995) 12.877 8.134 ( -11.166 -8.499 0.833) 14.057 8.447 ( 0.924 -7.501 13.256) 15.259 8.730 ( -0.005 -6.311 -12.947) 14.403 9.188 ( 1.793 4.453 18.472) 19.085 9.612 ( 3.307 8.421 -22.405) 24.163 10.921 ( 0.891 -0.625 2.361) 2.599 11.006 ( 1.365 1.364 -6.066) 6.366 11.071 ( -0.636 -1.360 2.836) 3.209 11.117 ( -0.493 0.883 -1.727) 2.001 11.486 ( -1.852 1.383 1.442) 2.724 11.541 ( 0.332 0.585 0.631) 0.922 11.618 ( 2.121 0.159 4.646) 5.110 11.759 ( 0.330 0.148 -7.317) 7.326 12.201 ( 5.295 8.986 2.594) 10.748 12.227 ( 4.748 8.315 0.569) 9.592 13.362 ( 8.083 5.179 4.794) 10.730 13.467 ( 4.952 6.824 -3.928) 9.302 13.658 ( 7.752 5.479 4.223) 10.390 13.814 ( 6.077 6.205 -10.836) 13.887 14.474 ( -5.099 -6.220 1.573) 8.195 14.539 ( -6.882 -8.452 -4.322) 11.725 14.999 ( 0.461 2.336 6.090) 6.539 15.092 ( 3.932 5.358 0.075) 6.646 15.204 ( 2.752 1.290 4.160) 5.151 15.326 ( 0.648 4.752 -5.541) 7.328 15.940 ( -2.852 -4.373 4.108) 6.643 15.971 ( -2.177 -2.514 0.489) 3.361 16.103 ( -2.507 -3.347 7.312) 8.424 16.302 ( -1.785 -2.733 -10.429) 10.928 18.378 ( 1.087 0.884 0.820) 1.623 18.399 ( 1.253 2.298 -1.232) 2.893 21.827 ( -3.118 -2.368 0.420) 3.938 21.834 ( -4.233 -2.596 -0.170) 4.969 22.080 ( 3.128 1.809 5.929) 6.944 22.246 ( 2.962 1.412 -10.481) 10.983 27.133 ( 0.024 -2.075 3.043) 3.683 27.210 ( -1.199 1.064 -2.729) 3.165 27.336 ( 2.796 1.855 3.320) 4.720 27.541 ( 3.925 4.857 -14.566) 15.848 28.277 ( -3.126 -3.288 10.988) 11.888 28.466 ( -2.623 -2.864 -7.282) 8.253 28.628 ( 0.396 0.272 17.871) 17.877 28.702 ( 0.291 0.714 6.284) 6.331 28.869 ( 0.343 0.379 -8.078) 8.094 28.980 ( 2.719 1.768 -14.061) 14.430 29.883 ( -1.583 -0.214 12.152) 12.256 29.941 ( -0.538 0.589 1.968) 2.124 30.187 ( 0.362 0.309 5.834) 5.853 30.270 ( 3.148 3.197 -1.084) 4.616 30.429 ( 1.476 3.959 0.584) 4.265 30.482 ( 3.593 3.649 -2.720) 5.799 31.903 ( -5.677 -8.373 -1.693) 10.257 31.947 ( -9.857 -12.014 -5.472) 16.475 ======================= Grid point 194 (32/36) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -0.414 -4.978 12.040) 13.035 1.681 ( -0.071 -2.404 -7.173) 7.566 1.789 ( -0.979 -0.530 1.935) 2.232 1.947 ( -1.387 -1.146 -3.484) 3.921 2.368 ( 9.094 9.218 7.449) 14.939 2.479 ( 8.317 8.184 -3.632) 12.221 2.989 ( -0.746 -2.419 7.926) 8.321 3.134 ( -0.366 1.814 7.900) 8.114 3.417 ( -1.200 -1.203 6.600) 6.815 3.618 ( -4.180 1.164 2.373) 4.945 3.746 ( 3.964 1.882 3.891) 5.865 3.905 ( 0.762 -2.245 1.430) 2.769 4.157 ( 7.108 -2.989 13.361) 15.427 4.353 ( 9.736 10.159 17.028) 22.089 4.526 ( -1.451 10.580 -15.804) 19.074 4.884 ( 5.858 1.142 -26.502) 27.165 4.971 ( -9.343 -2.562 -4.999) 10.902 5.098 ( -8.520 4.051 -3.977) 10.238 5.333 ( 3.668 -4.375 -3.135) 6.513 5.546 ( -2.426 -2.473 3.878) 5.200 5.677 ( -3.576 1.713 3.635) 5.379 5.863 ( 1.695 -5.139 -7.372) 9.145 6.055 ( -5.745 -8.174 -0.861) 10.028 6.297 ( -4.013 -4.126 -6.186) 8.449 6.438 ( 2.980 3.663 5.518) 7.263 6.631 ( 1.658 3.243 -2.149) 4.229 6.998 ( -4.400 -2.189 0.181) 4.918 7.063 ( -5.917 -2.109 1.243) 6.403 7.266 ( 3.430 -3.944 9.207) 10.587 7.447 ( 3.210 -0.267 -4.814) 5.792 7.883 ( -7.290 -3.510 4.565) 9.290 7.931 ( -7.258 -2.085 2.541) 7.968 8.408 ( 3.360 -8.356 12.997) 15.812 8.682 ( 2.252 -7.428 -12.322) 14.563 9.251 ( 0.445 4.469 21.131) 21.603 9.719 ( 0.149 7.744 -23.708) 24.941 10.919 ( -0.655 -0.531 5.862) 5.922 11.042 ( 0.643 -0.066 -0.845) 1.064 11.052 ( 1.373 -0.018 -5.088) 5.270 11.109 ( -1.138 0.721 -4.723) 4.912 11.467 ( -0.912 -0.550 1.743) 2.043 11.525 ( -2.358 1.029 0.248) 2.585 11.644 ( 2.158 -2.374 4.713) 5.702 11.760 ( 0.454 -1.087 -5.069) 5.204 12.341 ( -0.038 10.224 1.650) 10.356 12.376 ( 2.297 9.437 -1.794) 9.876 13.535 ( 8.852 1.181 5.537) 10.507 13.635 ( 7.451 4.957 -2.005) 9.171 13.789 ( 5.559 1.249 1.149) 5.812 13.890 ( 1.104 -1.717 -8.018) 8.274 14.302 ( -6.183 -8.826 -0.256) 10.779 14.350 ( -5.534 -8.923 -3.201) 10.977 15.052 ( 0.467 6.423 9.076) 11.128 15.204 ( 0.306 6.414 1.598) 6.617 15.265 ( 4.255 1.849 0.899) 4.726 15.377 ( -0.961 5.839 -5.098) 7.811 15.855 ( -1.584 -5.185 7.193) 9.008 15.923 ( -1.083 -1.528 0.231) 1.887 16.033 ( -1.811 -3.080 6.040) 7.017 16.241 ( -1.435 -3.517 -11.856) 12.450 18.412 ( 1.554 1.052 1.834) 2.624 18.450 ( 1.147 3.231 -1.842) 3.892 21.740 ( -3.981 -1.493 0.942) 4.354 21.755 ( -3.017 -1.114 -0.554) 3.263 22.138 ( 2.625 -0.039 5.722) 6.295 22.288 ( 2.013 -0.885 -8.825) 9.095 27.111 ( 0.465 -2.942 2.989) 4.220 27.199 ( -1.201 1.173 -5.470) 5.721 27.404 ( 2.657 1.600 7.530) 8.144 27.642 ( 2.956 3.599 -15.544) 16.227 28.210 ( -2.118 -1.398 10.041) 10.357 28.401 ( -2.337 -1.796 -7.817) 8.354 28.633 ( 0.141 -0.173 18.949) 18.950 28.708 ( -0.048 0.347 5.887) 5.898 28.878 ( 0.469 0.060 -7.031) 7.047 29.033 ( 2.421 0.027 -15.656) 15.842 29.875 ( -0.986 2.336 12.810) 13.059 29.940 ( -0.826 1.596 1.936) 2.641 30.178 ( -0.186 -1.850 9.272) 9.457 30.343 ( 1.941 2.311 -2.535) 3.941 30.489 ( -0.142 5.861 0.109) 5.864 30.552 ( 1.738 2.136 -4.319) 5.122 31.719 ( -5.583 -7.909 -2.262) 9.942 31.766 ( -1.906 -7.106 -6.368) 9.730 ======================= Grid point 195 (33/36) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.979 -1.696 14.821) 14.950 1.655 ( -0.206 0.357 -9.196) 9.205 1.796 ( 1.310 -2.268 5.152) 5.779 1.917 ( 1.755 -3.040 -6.926) 7.765 2.504 ( -1.263 2.187 4.793) 5.418 2.574 ( -0.378 0.655 -3.165) 3.254 2.982 ( -1.416 2.453 18.827) 19.039 3.188 ( -2.768 4.795 12.899) 14.037 3.359 ( 2.494 -4.319 6.297) 8.033 3.577 ( 0.153 -0.265 -4.084) 4.095 3.799 ( 0.868 -1.503 6.098) 6.340 3.907 ( 0.474 -0.821 2.132) 2.334 4.218 ( 0.856 -1.482 14.335) 14.437 4.469 ( 0.816 -1.414 6.897) 7.087 4.617 ( -5.731 9.927 -12.755) 17.149 4.845 ( -1.235 2.138 -19.789) 19.943 4.945 ( 1.251 -2.167 -10.395) 10.692 4.952 ( -1.680 2.910 -7.455) 8.178 5.460 ( -1.779 3.082 1.674) 3.933 5.513 ( 1.169 -2.025 10.700) 10.953 5.615 ( -1.721 2.981 -9.767) 10.356 5.790 ( 0.716 -1.240 -13.508) 13.584 6.037 ( 2.959 -5.126 6.969) 9.143 6.206 ( 2.850 -4.936 -9.884) 11.410 6.486 ( -1.958 3.391 9.480) 10.257 6.650 ( -1.054 1.825 -5.607) 5.990 6.967 ( -1.114 1.929 2.123) 3.077 7.006 ( 0.824 -1.428 -0.353) 1.686 7.278 ( 2.660 -4.607 12.224) 13.332 7.472 ( 0.528 -0.915 -5.864) 5.958 7.806 ( -0.527 0.913 6.371) 6.458 7.857 ( -1.579 2.734 1.627) 3.552 8.396 ( 4.781 -8.280 12.780) 15.961 8.665 ( 4.149 -7.186 -11.980) 14.573 9.278 ( -1.917 3.320 22.051) 22.381 9.758 ( -3.516 6.089 -23.958) 24.968 10.906 ( -0.364 0.631 7.343) 7.379 11.042 ( 1.059 -1.834 -0.324) 2.143 11.076 ( -0.690 1.195 -7.943) 8.062 11.102 ( -0.543 0.940 -5.799) 5.900 11.453 ( 0.519 -0.899 3.515) 3.665 11.508 ( -0.942 1.631 -1.084) 2.173 11.648 ( 1.788 -3.096 5.813) 6.825 11.758 ( 0.855 -1.481 -4.766) 5.063 12.390 ( -5.262 9.114 1.961) 10.705 12.444 ( -4.271 7.398 -3.462) 9.217 13.630 ( 3.291 -5.700 5.351) 8.483 13.747 ( -0.642 1.112 -4.040) 4.239 13.832 ( 1.713 -2.967 0.318) 3.441 13.896 ( 0.861 -1.491 -2.817) 3.301 14.175 ( 2.483 -4.300 0.696) 5.014 14.244 ( 3.747 -6.490 -5.982) 9.589 15.097 ( -3.940 6.825 11.172) 13.671 15.222 ( -1.910 3.309 0.890) 3.923 15.339 ( -1.155 2.000 1.093) 2.555 15.390 ( -3.027 5.242 -6.106) 8.598 15.812 ( 2.351 -4.071 8.848) 10.020 15.907 ( 0.443 -0.768 -0.204) 0.910 16.000 ( 0.958 -1.660 5.402) 5.732 16.209 ( 1.373 -2.379 -12.355) 12.656 18.433 ( 0.015 -0.026 2.305) 2.305 18.478 ( -1.248 2.162 -2.089) 3.255 21.697 ( -0.514 0.891 1.432) 1.763 21.723 ( -0.427 0.739 -1.085) 1.380 22.160 ( 0.890 -1.542 5.507) 5.788 22.300 ( 1.059 -1.834 -7.988) 8.264 27.100 ( 1.497 -2.594 3.281) 4.442 27.195 ( -0.760 1.316 -6.045) 6.233 27.436 ( 0.057 -0.099 8.578) 8.579 27.687 ( -0.666 1.154 -16.071) 16.126 28.185 ( -0.148 0.256 9.438) 9.443 28.370 ( -0.013 0.023 -7.550) 7.550 28.633 ( 0.158 -0.274 19.156) 19.158 28.709 ( -0.135 0.234 5.741) 5.748 28.883 ( 0.176 -0.305 -6.597) 6.606 29.054 ( 0.863 -1.495 -16.385) 16.476 29.881 ( -1.639 2.840 12.388) 12.815 29.942 ( -1.121 1.942 2.121) 3.086 30.164 ( 1.201 -2.080 10.693) 10.959 30.370 ( -0.473 0.819 -3.715) 3.833 30.519 ( -3.146 5.449 -0.033) 6.293 30.578 ( -0.840 1.456 -4.466) 4.772 31.632 ( 1.928 -3.339 -0.770) 3.931 31.715 ( 3.058 -5.297 -7.903) 9.993 ======================= Grid point 203 (34/36) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -1.454 -2.518 11.490) 11.853 1.633 ( -0.766 -1.327 -9.956) 10.073 1.849 ( -1.135 -1.966 4.038) 4.633 1.934 ( -2.795 -4.840 -3.443) 6.565 2.333 ( 7.763 13.447 7.164) 17.100 2.445 ( 7.086 12.273 -3.087) 14.504 2.996 ( -1.274 -2.206 7.262) 7.696 3.116 ( -0.545 -0.944 -2.243) 2.494 3.476 ( 1.978 3.426 12.107) 12.737 3.640 ( 0.118 0.204 -2.839) 2.849 3.732 ( -0.999 -1.731 6.884) 7.169 3.875 ( -1.417 -2.454 -1.551) 3.230 4.049 ( 1.536 2.660 25.444) 25.628 4.336 ( 7.543 13.065 15.072) 21.325 4.606 ( 3.841 6.654 -24.037) 25.235 4.825 ( 2.597 4.498 -23.855) 24.414 5.107 ( -0.344 -0.595 0.858) 1.099 5.122 ( 0.392 0.679 -0.035) 0.784 5.388 ( -2.724 -4.717 4.747) 7.225 5.451 ( -2.923 -5.062 -7.176) 9.256 5.709 ( -1.052 -1.823 2.458) 3.236 5.825 ( -0.839 -1.454 -5.224) 5.487 6.107 ( -5.819 -10.079 0.378) 11.645 6.241 ( -3.554 -6.155 -11.162) 13.233 6.491 ( 3.065 5.308 9.609) 11.397 6.611 ( 2.838 4.916 -2.988) 6.415 7.057 ( -4.257 -7.373 3.562) 9.229 7.091 ( -3.514 -6.087 0.253) 7.033 7.219 ( -1.023 -1.771 7.824) 8.087 7.392 ( 1.515 2.624 -8.093) 8.642 7.955 ( -3.708 -6.422 4.174) 8.510 7.986 ( -3.373 -5.842 1.491) 6.909 8.312 ( -3.434 -5.947 14.929) 16.433 8.612 ( -3.137 -5.433 -13.360) 14.759 9.274 ( 2.406 4.167 22.383) 22.894 9.763 ( 3.937 6.820 -24.893) 26.109 10.919 ( 0.160 0.278 4.612) 4.623 11.032 ( -0.492 -0.852 1.127) 1.495 11.045 ( 0.830 1.437 -5.552) 5.795 11.123 ( -0.056 -0.097 -4.923) 4.925 11.492 ( -0.594 -1.029 3.909) 4.086 11.537 ( -0.371 -0.643 0.834) 1.116 11.616 ( -0.369 -0.639 3.584) 3.660 11.743 ( -0.930 -1.611 -6.916) 7.161 12.406 ( 5.820 10.080 0.919) 11.676 12.413 ( 6.751 11.693 0.378) 13.507 13.455 ( 2.197 3.806 8.391) 9.472 13.581 ( 3.695 6.400 -2.780) 7.896 13.752 ( 2.312 4.004 0.473) 4.648 13.862 ( -0.175 -0.303 -11.615) 11.620 14.313 ( -6.162 -10.672 0.579) 12.337 14.350 ( -6.340 -10.981 -2.901) 13.008 15.091 ( 3.879 6.718 9.033) 11.907 15.215 ( 4.314 7.472 -1.713) 8.796 15.252 ( 1.824 3.158 7.839) 8.646 15.423 ( 3.142 5.442 -7.858) 10.062 15.839 ( -3.539 -6.129 6.873) 9.866 15.922 ( -1.484 -2.570 -0.982) 3.126 16.033 ( -2.158 -3.737 6.470) 7.777 16.234 ( -2.331 -4.037 -11.202) 12.133 18.405 ( 1.047 1.814 2.532) 3.286 18.457 ( 1.988 3.443 -2.520) 4.707 21.767 ( -2.085 -3.612 1.031) 4.296 21.786 ( -1.359 -2.353 -0.751) 2.819 22.109 ( 0.706 1.223 5.763) 5.933 22.261 ( 0.222 0.384 -8.985) 8.996 27.092 ( -1.208 -2.093 4.437) 5.053 27.215 ( -0.138 -0.239 -7.835) 7.840 27.387 ( 1.741 3.015 8.851) 9.511 27.635 ( 2.693 4.665 -15.584) 16.489 28.223 ( -1.319 -2.285 10.009) 10.351 28.413 ( -1.516 -2.626 -7.962) 8.520 28.630 ( -0.044 -0.075 19.441) 19.442 28.711 ( 0.139 0.241 6.558) 6.564 28.875 ( 0.150 0.259 -8.404) 8.409 29.009 ( 0.696 1.206 -15.647) 15.709 29.899 ( 0.970 1.681 13.554) 13.692 29.957 ( 0.580 1.004 3.033) 3.247 30.169 ( -1.244 -2.155 7.911) 8.294 30.340 ( 2.144 3.713 -2.817) 5.130 30.518 ( 2.187 3.788 -1.039) 4.496 30.555 ( 3.098 5.366 -3.607) 7.170 31.726 ( -5.970 -10.340 -3.481) 12.437 31.741 ( -4.873 -8.440 -4.686) 10.814 ======================= Grid point 204 (35/36) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 0.171 -0.504 14.932) 14.941 1.648 ( 1.611 0.483 -8.338) 8.506 1.776 ( -2.472 -1.796 0.255) 3.066 1.846 ( -0.065 -7.552 -4.054) 8.572 2.529 ( 2.695 5.696 2.851) 6.916 2.566 ( 1.505 1.129 -1.504) 2.409 3.039 ( 2.251 8.032 15.129) 17.276 3.218 ( 5.405 7.798 12.175) 15.436 3.420 ( -8.928 1.190 3.738) 9.752 3.576 ( -4.485 -4.897 1.194) 6.747 3.709 ( 4.154 -6.794 5.779) 9.839 3.846 ( 2.449 -4.705 -6.866) 8.677 4.184 ( 6.545 6.594 20.275) 22.302 4.455 ( -2.084 -1.374 14.330) 14.546 4.738 ( 2.227 8.862 -26.081) 27.636 4.848 ( 2.027 0.510 -15.564) 15.704 4.975 ( -7.354 -0.700 -3.204) 8.052 5.162 ( -11.085 6.668 -3.492) 13.399 5.374 ( 9.518 4.011 0.075) 10.329 5.453 ( 5.243 -2.585 6.494) 8.737 5.713 ( -6.575 -6.724 -10.215) 13.884 5.780 ( 1.719 1.168 -11.374) 11.563 5.940 ( -1.288 -3.682 5.866) 7.045 6.124 ( -1.152 -9.793 -8.860) 13.256 6.557 ( -0.784 5.354 8.897) 10.413 6.688 ( 0.424 3.224 -3.193) 4.558 6.973 ( -0.202 -1.274 1.797) 2.212 7.015 ( -2.035 -1.207 -0.966) 2.556 7.184 ( 1.189 -5.085 13.628) 14.594 7.442 ( 1.949 -0.054 -10.167) 10.352 7.851 ( -3.474 -0.610 6.610) 7.492 7.922 ( -2.609 1.422 0.422) 3.001 8.235 ( 2.601 -8.631 15.240) 17.706 8.539 ( 1.386 -6.509 -13.274) 14.849 9.332 ( -0.062 3.388 24.516) 24.749 9.855 ( -0.288 5.663 -26.093) 26.702 10.923 ( -0.386 0.721 7.433) 7.478 11.013 ( 0.290 -1.290 1.877) 2.296 11.090 ( 1.108 2.260 -8.436) 8.804 11.120 ( -0.587 0.338 -7.916) 7.945 11.459 ( -1.807 -0.031 5.803) 6.078 11.527 ( 0.527 -1.300 4.376) 4.595 11.598 ( -0.359 -1.176 -0.068) 1.232 11.714 ( 0.904 -3.398 -6.601) 7.479 12.552 ( -0.572 9.881 2.020) 10.101 12.599 ( -0.424 12.678 -2.428) 12.915 13.498 ( 3.939 -4.816 11.073) 12.701 13.717 ( 5.318 4.365 -3.877) 7.897 13.801 ( 0.285 -1.250 -4.482) 4.662 13.862 ( 1.966 1.358 -5.462) 5.962 14.111 ( -3.442 -10.541 -0.839) 11.120 14.152 ( -3.557 -10.631 -4.185) 11.966 15.216 ( 0.867 8.916 10.543) 13.835 15.287 ( -2.050 3.734 8.363) 9.385 15.350 ( 3.453 4.438 0.430) 5.640 15.516 ( -1.405 8.849 -8.063) 12.053 15.732 ( -0.328 -7.217 6.958) 10.030 15.873 ( 0.055 -4.598 -4.794) 6.643 15.977 ( -0.639 -2.258 7.212) 7.584 16.170 ( -0.504 -3.384 -10.519) 11.061 18.434 ( 0.489 1.058 3.881) 4.052 18.510 ( 0.405 2.687 -3.479) 4.414 21.710 ( -1.275 -1.423 1.841) 2.653 21.751 ( -1.481 0.300 -1.958) 2.473 22.125 ( 1.126 -1.029 5.730) 5.930 22.266 ( 0.785 -1.095 -7.788) 7.903 27.062 ( 0.167 -2.043 5.700) 6.057 27.210 ( -0.323 0.210 -9.055) 9.063 27.432 ( 0.897 1.256 10.385) 10.499 27.702 ( 0.944 2.474 -16.437) 16.649 28.193 ( -0.661 -0.511 8.972) 9.011 28.374 ( -0.822 -0.919 -7.926) 8.022 28.627 ( 0.030 -0.313 20.446) 20.448 28.713 ( -0.059 0.133 6.628) 6.629 28.879 ( 0.114 0.020 -8.696) 8.697 29.025 ( 0.893 -0.640 -16.767) 16.803 29.932 ( -0.337 2.982 11.160) 11.557 29.977 ( -0.247 2.270 6.518) 6.907 30.122 ( -0.174 -3.827 9.169) 9.937 30.390 ( 0.243 2.173 -7.291) 7.611 30.566 ( 0.662 2.073 2.522) 3.331 30.659 ( -0.347 8.160 -5.303) 9.738 31.579 ( -1.498 -6.178 -2.744) 6.924 31.613 ( -0.121 -8.024 -5.463) 9.708 ======================= Grid point 213 (36/36) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.000 -0.000 17.019) 17.019 1.706 ( -0.000 -0.000 2.668) 2.668 1.709 ( 0.000 0.000 -13.968) 13.968 1.755 ( -0.000 -0.000 -2.521) 2.521 2.560 ( -0.000 -0.000 0.176) 0.176 2.582 ( -0.000 -0.000 -1.482) 1.482 3.209 ( 0.000 0.000 18.321) 18.321 3.284 ( -0.000 -0.000 27.079) 27.079 3.463 ( -0.000 -0.000 11.645) 11.645 3.511 ( -0.000 -0.000 -11.113) 11.113 3.581 ( -0.000 -0.000 6.131) 6.131 3.775 ( -0.000 -0.000 -20.529) 20.529 4.311 ( -0.000 -0.000 12.582) 12.582 4.370 ( 0.000 0.000 20.796) 20.796 4.827 ( -0.000 -0.000 -30.840) 30.840 4.870 ( -0.000 -0.000 -27.438) 27.438 4.958 ( -0.000 -0.000 22.519) 22.519 5.282 ( -0.000 -0.000 7.481) 7.481 5.467 ( -0.000 -0.000 18.169) 18.169 5.470 ( 0.000 0.000 -25.415) 25.415 5.492 ( -0.000 -0.000 -10.918) 10.918 5.842 ( -0.000 -0.000 -18.758) 18.758 5.893 ( 0.000 0.000 5.930) 5.930 6.008 ( 0.000 0.000 -4.170) 4.170 6.614 ( -0.000 -0.000 7.913) 7.913 6.726 ( -0.000 -0.000 -3.202) 3.202 6.963 ( 0.000 0.000 2.400) 2.400 7.014 ( -0.000 -0.000 -2.446) 2.446 7.113 ( -0.000 -0.000 17.646) 17.646 7.441 ( -0.000 -0.000 -13.638) 13.638 7.846 ( -0.000 -0.000 8.114) 8.114 7.954 ( -0.000 -0.000 -2.811) 2.811 8.134 ( -0.000 -0.000 18.893) 18.893 8.471 ( -0.000 -0.000 -13.879) 13.879 9.366 ( -0.000 -0.000 25.781) 25.781 9.912 ( -0.000 -0.000 -27.111) 27.111 10.932 ( -0.000 -0.000 8.384) 8.384 11.001 ( -0.000 -0.000 2.282) 2.282 11.116 ( -0.000 -0.000 -8.764) 8.764 11.121 ( -0.000 -0.000 -9.674) 9.674 11.480 ( 0.000 0.000 9.402) 9.402 11.481 ( -0.000 -0.000 7.496) 7.496 11.609 ( -0.000 -0.000 -4.763) 4.763 11.662 ( -0.000 -0.000 -8.029) 8.029 12.657 ( -0.000 -0.000 3.603) 3.603 12.748 ( -0.000 -0.000 -5.254) 5.254 13.428 ( -0.000 -0.000 14.559) 14.559 13.753 ( -0.000 -0.000 -17.507) 17.507 13.812 ( -0.000 -0.000 6.530) 6.530 13.910 ( -0.000 -0.000 4.503) 4.503 13.977 ( -0.000 -0.000 -9.717) 9.717 14.011 ( -0.000 -0.000 -5.296) 5.296 15.288 ( -0.000 -0.000 7.341) 7.341 15.379 ( -0.000 -0.000 18.392) 18.392 15.390 ( -0.000 -0.000 -2.801) 2.801 15.590 ( 0.000 0.000 9.964) 9.964 15.708 ( -0.000 -0.000 -13.957) 13.957 15.762 ( 0.000 0.000 -7.105) 7.105 15.957 ( -0.000 -0.000 7.910) 7.910 16.135 ( -0.000 -0.000 -8.805) 8.805 18.446 ( -0.000 -0.000 4.765) 4.765 18.538 ( -0.000 -0.000 -4.183) 4.183 21.695 ( -0.000 -0.000 2.518) 2.518 21.755 ( -0.000 -0.000 -3.249) 3.249 22.113 ( -0.000 -0.000 6.203) 6.203 22.255 ( -0.000 -0.000 -7.496) 7.496 27.041 ( -0.000 -0.000 6.836) 6.836 27.212 ( -0.000 -0.000 -10.108) 10.108 27.445 ( -0.000 -0.000 11.208) 11.208 27.727 ( -0.000 -0.000 -16.845) 16.845 28.188 ( -0.000 -0.000 8.482) 8.482 28.366 ( -0.000 -0.000 -8.066) 8.066 28.624 ( -0.000 -0.000 21.260) 21.260 28.714 ( -0.000 -0.000 6.925) 6.925 28.879 ( -0.000 -0.000 -9.497) 9.497 29.018 ( -0.000 -0.000 -17.233) 17.233 29.960 ( -0.000 -0.000 5.791) 5.791 30.031 ( 0.000 0.000 25.375) 25.375 30.052 ( -0.000 -0.000 -3.147) 3.147 30.411 ( -0.000 -0.000 -11.540) 11.540 30.590 ( -0.000 -0.000 7.892) 7.892 30.756 ( -0.000 -0.000 -8.072) 8.072 31.513 ( -0.000 -0.000 -3.739) 3.739 31.521 ( -0.000 -0.000 -3.924) 3.924 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/34020 10.0 236.675 236.675 342.194 0.000 0.000 -0.000 3/34020 20.0 69.973 69.973 103.907 -0.000 0.000 -0.000 3/34020 30.0 33.172 33.172 51.283 -0.000 0.000 -0.000 3/34020 40.0 20.205 20.205 32.132 -0.000 0.000 -0.000 3/34020 50.0 14.233 14.233 23.293 -0.000 0.000 -0.000 3/34020 60.0 10.952 10.952 18.383 -0.000 0.000 -0.000 3/34020 70.0 8.922 8.922 15.287 -0.000 0.000 -0.000 3/34020 80.0 7.554 7.554 13.152 -0.000 0.000 -0.000 3/34020 90.0 6.571 6.571 11.582 -0.000 0.000 -0.000 3/34020 100.0 5.829 5.829 10.372 -0.000 0.000 -0.000 3/34020 110.0 5.248 5.248 9.405 -0.000 0.000 -0.000 3/34020 120.0 4.778 4.778 8.611 -0.000 0.000 -0.000 3/34020 130.0 4.391 4.391 7.947 -0.000 0.000 -0.000 3/34020 140.0 4.064 4.064 7.380 -0.000 0.000 -0.000 3/34020 150.0 3.785 3.785 6.892 -0.000 0.000 -0.000 3/34020 160.0 3.543 3.543 6.465 -0.000 0.000 -0.000 3/34020 170.0 3.331 3.331 6.090 -0.000 0.000 -0.000 3/34020 180.0 3.144 3.144 5.757 -0.000 0.000 -0.000 3/34020 190.0 2.977 2.977 5.459 -0.000 0.000 -0.000 3/34020 200.0 2.827 2.827 5.192 -0.000 0.000 -0.000 3/34020 210.0 2.692 2.692 4.950 -0.000 0.000 -0.000 3/34020 220.0 2.569 2.569 4.731 -0.000 0.000 -0.000 3/34020 230.0 2.458 2.458 4.532 -0.000 0.000 -0.000 3/34020 240.0 2.355 2.355 4.349 -0.000 0.000 -0.000 3/34020 250.0 2.261 2.261 4.181 -0.000 0.000 -0.000 3/34020 260.0 2.174 2.174 4.026 -0.000 0.000 -0.000 3/34020 270.0 2.094 2.094 3.883 -0.000 0.000 -0.000 3/34020 280.0 2.020 2.020 3.750 -0.000 0.000 -0.000 3/34020 290.0 1.950 1.950 3.627 -0.000 0.000 -0.000 3/34020 300.0 1.886 1.886 3.511 -0.000 0.000 -0.000 3/34020 310.0 1.825 1.825 3.404 -0.000 0.000 -0.000 3/34020 320.0 1.768 1.768 3.303 -0.000 0.000 -0.000 3/34020 330.0 1.715 1.715 3.208 -0.000 0.000 -0.000 3/34020 340.0 1.665 1.665 3.119 -0.000 0.000 -0.000 3/34020 350.0 1.618 1.618 3.034 -0.000 0.000 -0.000 3/34020 360.0 1.573 1.573 2.955 -0.000 0.000 -0.000 3/34020 370.0 1.531 1.531 2.880 -0.000 0.000 -0.000 3/34020 380.0 1.491 1.491 2.808 -0.000 0.000 -0.000 3/34020 390.0 1.453 1.453 2.740 -0.000 0.000 -0.000 3/34020 400.0 1.417 1.417 2.676 -0.000 0.000 -0.000 3/34020 410.0 1.382 1.382 2.614 -0.000 0.000 -0.000 3/34020 420.0 1.350 1.350 2.556 -0.000 0.000 -0.000 3/34020 430.0 1.319 1.319 2.500 -0.000 0.000 -0.000 3/34020 440.0 1.289 1.289 2.447 -0.000 0.000 -0.000 3/34020 450.0 1.261 1.261 2.395 -0.000 0.000 -0.000 3/34020 460.0 1.233 1.233 2.346 -0.000 0.000 -0.000 3/34020 470.0 1.207 1.207 2.299 -0.000 0.000 -0.000 3/34020 480.0 1.182 1.182 2.254 -0.000 0.000 -0.000 3/34020 490.0 1.158 1.158 2.211 -0.000 0.000 -0.000 3/34020 500.0 1.135 1.135 2.169 -0.000 0.000 -0.000 3/34020 510.0 1.113 1.113 2.129 -0.000 0.000 -0.000 3/34020 520.0 1.092 1.092 2.090 -0.000 0.000 -0.000 3/34020 530.0 1.072 1.072 2.053 -0.000 0.000 -0.000 3/34020 540.0 1.052 1.052 2.017 -0.000 0.000 -0.000 3/34020 550.0 1.033 1.033 1.982 -0.000 0.000 -0.000 3/34020 560.0 1.015 1.015 1.949 -0.000 0.000 -0.000 3/34020 570.0 0.997 0.997 1.917 -0.000 0.000 -0.000 3/34020 580.0 0.980 0.980 1.885 -0.000 0.000 -0.000 3/34020 590.0 0.964 0.964 1.855 -0.000 0.000 -0.000 3/34020 600.0 0.948 0.948 1.826 -0.000 0.000 -0.000 3/34020 610.0 0.932 0.932 1.797 -0.000 0.000 -0.000 3/34020 620.0 0.917 0.917 1.770 -0.000 0.000 -0.000 3/34020 630.0 0.903 0.903 1.743 -0.000 0.000 -0.000 3/34020 640.0 0.889 0.889 1.717 -0.000 0.000 -0.000 3/34020 650.0 0.875 0.875 1.692 -0.000 0.000 -0.000 3/34020 660.0 0.862 0.862 1.667 -0.000 0.000 -0.000 3/34020 670.0 0.849 0.849 1.644 -0.000 0.000 -0.000 3/34020 680.0 0.837 0.837 1.621 -0.000 0.000 -0.000 3/34020 690.0 0.825 0.825 1.598 -0.000 0.000 -0.000 3/34020 700.0 0.813 0.813 1.576 -0.000 0.000 -0.000 3/34020 710.0 0.802 0.802 1.555 -0.000 0.000 -0.000 3/34020 720.0 0.791 0.791 1.534 -0.000 0.000 -0.000 3/34020 730.0 0.780 0.780 1.514 -0.000 0.000 -0.000 3/34020 740.0 0.770 0.770 1.495 -0.000 0.000 -0.000 3/34020 750.0 0.759 0.759 1.475 -0.000 0.000 -0.000 3/34020 760.0 0.750 0.750 1.457 -0.000 0.000 -0.000 3/34020 770.0 0.740 0.740 1.439 -0.000 0.000 -0.000 3/34020 780.0 0.730 0.730 1.421 -0.000 0.000 -0.000 3/34020 790.0 0.721 0.721 1.404 -0.000 0.000 -0.000 3/34020 800.0 0.712 0.712 1.387 -0.000 0.000 -0.000 3/34020 810.0 0.704 0.704 1.370 -0.000 0.000 -0.000 3/34020 820.0 0.695 0.695 1.354 -0.000 0.000 -0.000 3/34020 830.0 0.687 0.687 1.338 -0.000 0.000 -0.000 3/34020 840.0 0.679 0.679 1.323 -0.000 0.000 -0.000 3/34020 850.0 0.671 0.671 1.308 -0.000 0.000 -0.000 3/34020 860.0 0.663 0.663 1.293 -0.000 0.000 -0.000 3/34020 870.0 0.655 0.655 1.279 -0.000 0.000 -0.000 3/34020 880.0 0.648 0.648 1.265 -0.000 0.000 -0.000 3/34020 890.0 0.641 0.641 1.251 -0.000 0.000 -0.000 3/34020 900.0 0.634 0.634 1.238 -0.000 0.000 -0.000 3/34020 910.0 0.627 0.627 1.224 -0.000 0.000 -0.000 3/34020 920.0 0.620 0.620 1.212 -0.000 0.000 -0.000 3/34020 930.0 0.613 0.613 1.199 -0.000 0.000 -0.000 3/34020 940.0 0.607 0.607 1.187 -0.000 0.000 -0.000 3/34020 950.0 0.600 0.600 1.174 -0.000 0.000 -0.000 3/34020 960.0 0.594 0.594 1.163 -0.000 0.000 -0.000 3/34020 970.0 0.588 0.588 1.151 -0.000 0.000 -0.000 3/34020 980.0 0.582 0.582 1.139 -0.000 0.000 -0.000 3/34020 990.0 0.576 0.576 1.128 -0.000 0.000 -0.000 3/34020 1000.0 0.571 0.571 1.117 -0.000 0.000 -0.000 3/34020 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:38:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|