----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:02:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.243617768208336 0.000000000000000 0.000000000000000 b 0.000000000000000 7.937974879999999 0.000000000000000 c -3.775927142269230 0.000000000000000 11.894654068755168 Atomic positions (fractional): *1 Cl 0.87180909421393 0.18436912757077 0.84733744112917 35.453 2 Cl 0.12819090578607 0.68436912757077 0.65266255887083 35.453 3 Cl 0.12819090578607 0.81563087242923 0.15266255887082 35.453 4 Cl 0.87180909421393 0.31563087242923 0.34733744112917 35.453 *5 Cl 0.65022569528068 0.29785611429034 0.99187671345383 35.453 6 Cl 0.34977430471932 0.79785611429034 0.50812328654617 35.453 7 Cl 0.34977430471932 0.70214388570966 0.00812328654617 35.453 8 Cl 0.65022569528068 0.20214388570966 0.49187671345383 35.453 *9 Cl 0.12399734006502 0.00492154955711 0.87768853480771 35.453 10 Cl 0.87600265993498 0.50492154955711 0.62231146519229 35.453 11 Cl 0.87600265993498 0.99507845044289 0.12231146519229 35.453 12 Cl 0.12399734006502 0.49507845044289 0.37768853480771 35.453 *13 Cl 0.49990141391036 0.63717345112676 0.80885532543437 35.453 14 Cl 0.50009858608964 0.13717345112676 0.69114467456563 35.453 15 Cl 0.50009858608964 0.36282654887324 0.19114467456563 35.453 16 Cl 0.49990141391036 0.86282654887324 0.30885532543437 35.453 *17 Cl 0.65162342917528 0.79257524059801 0.60581592594913 35.453 18 Cl 0.34837657082472 0.29257524059801 0.89418407405087 35.453 19 Cl 0.34837657082472 0.20742475940199 0.39418407405087 35.453 20 Cl 0.65162342917528 0.70742475940199 0.10581592594913 35.453 *21 Cl 0.90501551743488 0.77425391193199 0.39512862578098 35.453 22 Cl 0.09498448256512 0.27425391193199 0.10487137421902 35.453 23 Cl 0.09498448256512 0.22574608806801 0.60487137421902 35.453 24 Cl 0.90501551743488 0.72574608806801 0.89512862578098 35.453 *25 Rb 0.68218273201045 0.43086117664794 0.73440923334228 85.468 26 Rb 0.31781726798955 0.93086117664794 0.76559076665772 85.468 27 Rb 0.31781726798955 0.56913882335206 0.26559076665772 85.468 28 Rb 0.68218273201045 0.06913882335206 0.23440923334228 85.468 *29 Rb 0.68216894495960 0.92891925491652 0.88248046310197 85.468 30 Rb 0.31783105504040 0.42891925491652 0.61751953689803 85.468 31 Rb 0.31783105504040 0.07108074508348 0.11751953689804 85.468 32 Rb 0.68216894495960 0.57108074508348 0.38248046310196 85.468 *33 Rb 0.90819459041085 0.94024301797754 0.64548263408481 85.468 34 Rb 0.09180540958915 0.44024301797754 0.85451736591519 85.468 35 Rb 0.09180540958915 0.05975698202246 0.35451736591519 85.468 36 Rb 0.90819459041085 0.55975698202246 0.14548263408481 85.468 *37 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 38 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 *39 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 40 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.243617768208336 0.000000000000000 0.000000000000000 b 0.000000000000000 7.937974879999999 0.000000000000000 c -3.775927142269230 0.000000000000000 11.894654068755168 Atomic positions (fractional): *1 Cl 0.87180909421393 0.18436912757077 0.84733744112917 35.453 > 1 2 Cl 0.12819090578607 0.68436912757077 0.65266255887083 35.453 > 2 3 Cl 0.12819090578607 0.81563087242923 0.15266255887082 35.453 > 3 4 Cl 0.87180909421393 0.31563087242923 0.34733744112917 35.453 > 4 *5 Cl 0.65022569528068 0.29785611429034 0.99187671345383 35.453 > 5 6 Cl 0.34977430471932 0.79785611429034 0.50812328654617 35.453 > 6 7 Cl 0.34977430471932 0.70214388570966 0.00812328654617 35.453 > 7 8 Cl 0.65022569528068 0.20214388570966 0.49187671345383 35.453 > 8 *9 Cl 0.12399734006502 0.00492154955711 0.87768853480771 35.453 > 9 10 Cl 0.87600265993498 0.50492154955711 0.62231146519229 35.453 > 10 11 Cl 0.87600265993498 0.99507845044289 0.12231146519229 35.453 > 11 12 Cl 0.12399734006502 0.49507845044289 0.37768853480771 35.453 > 12 *13 Cl 0.49990141391036 0.63717345112676 0.80885532543437 35.453 > 13 14 Cl 0.50009858608964 0.13717345112676 0.69114467456563 35.453 > 14 15 Cl 0.50009858608964 0.36282654887324 0.19114467456563 35.453 > 15 16 Cl 0.49990141391036 0.86282654887324 0.30885532543437 35.453 > 16 *17 Cl 0.65162342917528 0.79257524059801 0.60581592594913 35.453 > 17 18 Cl 0.34837657082472 0.29257524059801 0.89418407405087 35.453 > 18 19 Cl 0.34837657082472 0.20742475940199 0.39418407405087 35.453 > 19 20 Cl 0.65162342917528 0.70742475940199 0.10581592594913 35.453 > 20 *21 Cl 0.90501551743488 0.77425391193199 0.39512862578098 35.453 > 21 22 Cl 0.09498448256512 0.27425391193199 0.10487137421902 35.453 > 22 23 Cl 0.09498448256512 0.22574608806801 0.60487137421902 35.453 > 23 24 Cl 0.90501551743488 0.72574608806801 0.89512862578098 35.453 > 24 *25 Rb 0.68218273201045 0.43086117664794 0.73440923334228 85.468 > 25 26 Rb 0.31781726798955 0.93086117664794 0.76559076665772 85.468 > 26 27 Rb 0.31781726798955 0.56913882335206 0.26559076665772 85.468 > 27 28 Rb 0.68218273201045 0.06913882335206 0.23440923334228 85.468 > 28 *29 Rb 0.68216894495960 0.92891925491652 0.88248046310197 85.468 > 29 30 Rb 0.31783105504040 0.42891925491652 0.61751953689803 85.468 > 30 31 Rb 0.31783105504040 0.07108074508348 0.11751953689804 85.468 > 31 32 Rb 0.68216894495960 0.57108074508348 0.38248046310196 85.468 > 32 *33 Rb 0.90819459041085 0.94024301797754 0.64548263408481 85.468 > 33 34 Rb 0.09180540958915 0.44024301797754 0.85451736591519 85.468 > 34 35 Rb 0.09180540958915 0.05975698202246 0.35451736591519 85.468 > 35 36 Rb 0.90819459041085 0.55975698202246 0.14548263408481 85.468 > 36 *37 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 > 37 38 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 38 *39 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 > 39 40 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.243617768208336 0.000000000000000 0.000000000000000 b 0.000000000000000 15.875949759999997 0.000000000000000 c -3.775927142269230 0.000000000000000 11.894654068755168 Atomic positions (fractional): *1 Cl 0.87180909421393 0.09218456378539 0.84733744112917 35.453 > 1 2 Cl 0.87180909421393 0.59218456378539 0.84733744112917 35.453 > 1 3 Cl 0.12819090578607 0.34218456378539 0.65266255887083 35.453 > 2 4 Cl 0.12819090578607 0.84218456378539 0.65266255887083 35.453 > 2 5 Cl 0.12819090578607 0.40781543621461 0.15266255887082 35.453 > 3 6 Cl 0.12819090578607 0.90781543621461 0.15266255887082 35.453 > 3 7 Cl 0.87180909421393 0.15781543621461 0.34733744112917 35.453 > 4 8 Cl 0.87180909421393 0.65781543621461 0.34733744112917 35.453 > 4 *9 Cl 0.65022569528068 0.14892805714517 0.99187671345383 35.453 > 5 10 Cl 0.65022569528068 0.64892805714517 0.99187671345383 35.453 > 5 11 Cl 0.34977430471932 0.39892805714517 0.50812328654617 35.453 > 6 12 Cl 0.34977430471932 0.89892805714517 0.50812328654617 35.453 > 6 13 Cl 0.34977430471932 0.35107194285483 0.00812328654617 35.453 > 7 14 Cl 0.34977430471932 0.85107194285483 0.00812328654617 35.453 > 7 15 Cl 0.65022569528068 0.10107194285483 0.49187671345383 35.453 > 8 16 Cl 0.65022569528068 0.60107194285483 0.49187671345383 35.453 > 8 *17 Cl 0.12399734006502 0.00246077477856 0.87768853480771 35.453 > 9 18 Cl 0.12399734006502 0.50246077477856 0.87768853480771 35.453 > 9 19 Cl 0.87600265993498 0.25246077477856 0.62231146519229 35.453 > 10 20 Cl 0.87600265993498 0.75246077477856 0.62231146519229 35.453 > 10 21 Cl 0.87600265993498 0.49753922522144 0.12231146519229 35.453 > 11 22 Cl 0.87600265993498 0.99753922522144 0.12231146519229 35.453 > 11 23 Cl 0.12399734006502 0.24753922522144 0.37768853480771 35.453 > 12 24 Cl 0.12399734006502 0.74753922522144 0.37768853480771 35.453 > 12 *25 Cl 0.49990141391036 0.31858672556338 0.80885532543437 35.453 > 13 26 Cl 0.49990141391036 0.81858672556338 0.80885532543437 35.453 > 13 27 Cl 0.50009858608964 0.06858672556338 0.69114467456563 35.453 > 14 28 Cl 0.50009858608964 0.56858672556338 0.69114467456563 35.453 > 14 29 Cl 0.50009858608964 0.18141327443662 0.19114467456563 35.453 > 15 30 Cl 0.50009858608964 0.68141327443662 0.19114467456563 35.453 > 15 31 Cl 0.49990141391036 0.43141327443662 0.30885532543437 35.453 > 16 32 Cl 0.49990141391036 0.93141327443662 0.30885532543437 35.453 > 16 *33 Cl 0.65162342917528 0.39628762029900 0.60581592594913 35.453 > 17 34 Cl 0.65162342917528 0.89628762029900 0.60581592594913 35.453 > 17 35 Cl 0.34837657082472 0.14628762029900 0.89418407405087 35.453 > 18 36 Cl 0.34837657082472 0.64628762029900 0.89418407405087 35.453 > 18 37 Cl 0.34837657082472 0.10371237970100 0.39418407405087 35.453 > 19 38 Cl 0.34837657082472 0.60371237970100 0.39418407405087 35.453 > 19 39 Cl 0.65162342917528 0.35371237970100 0.10581592594913 35.453 > 20 40 Cl 0.65162342917528 0.85371237970100 0.10581592594913 35.453 > 20 *41 Cl 0.90501551743488 0.38712695596599 0.39512862578098 35.453 > 21 42 Cl 0.90501551743488 0.88712695596599 0.39512862578098 35.453 > 21 43 Cl 0.09498448256512 0.13712695596599 0.10487137421902 35.453 > 22 44 Cl 0.09498448256512 0.63712695596599 0.10487137421902 35.453 > 22 45 Cl 0.09498448256512 0.11287304403401 0.60487137421902 35.453 > 23 46 Cl 0.09498448256512 0.61287304403401 0.60487137421902 35.453 > 23 47 Cl 0.90501551743488 0.36287304403401 0.89512862578098 35.453 > 24 48 Cl 0.90501551743488 0.86287304403401 0.89512862578098 35.453 > 24 *49 Rb 0.68218273201045 0.21543058832397 0.73440923334228 85.468 > 25 50 Rb 0.68218273201045 0.71543058832397 0.73440923334228 85.468 > 25 51 Rb 0.31781726798955 0.46543058832397 0.76559076665772 85.468 > 26 52 Rb 0.31781726798955 0.96543058832397 0.76559076665772 85.468 > 26 53 Rb 0.31781726798955 0.28456941167603 0.26559076665772 85.468 > 27 54 Rb 0.31781726798955 0.78456941167603 0.26559076665772 85.468 > 27 55 Rb 0.68218273201045 0.03456941167603 0.23440923334228 85.468 > 28 56 Rb 0.68218273201045 0.53456941167603 0.23440923334228 85.468 > 28 *57 Rb 0.68216894495960 0.46445962745826 0.88248046310197 85.468 > 29 58 Rb 0.68216894495960 0.96445962745826 0.88248046310197 85.468 > 29 59 Rb 0.31783105504040 0.21445962745826 0.61751953689803 85.468 > 30 60 Rb 0.31783105504040 0.71445962745826 0.61751953689803 85.468 > 30 61 Rb 0.31783105504040 0.03554037254174 0.11751953689804 85.468 > 31 62 Rb 0.31783105504040 0.53554037254174 0.11751953689804 85.468 > 31 63 Rb 0.68216894495960 0.28554037254174 0.38248046310196 85.468 > 32 64 Rb 0.68216894495960 0.78554037254174 0.38248046310196 85.468 > 32 *65 Rb 0.90819459041085 0.47012150898877 0.64548263408481 85.468 > 33 66 Rb 0.90819459041085 0.97012150898877 0.64548263408481 85.468 > 33 67 Rb 0.09180540958915 0.22012150898877 0.85451736591519 85.468 > 34 68 Rb 0.09180540958915 0.72012150898877 0.85451736591519 85.468 > 34 69 Rb 0.09180540958915 0.02987849101123 0.35451736591519 85.468 > 35 70 Rb 0.09180540958915 0.52987849101123 0.35451736591519 85.468 > 35 71 Rb 0.90819459041085 0.27987849101123 0.14548263408481 85.468 > 36 72 Rb 0.90819459041085 0.77987849101123 0.14548263408481 85.468 > 36 *73 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 37 74 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 37 75 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 38 76 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 38 *77 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 39 78 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 39 79 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 40 80 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0294001 0.0000000 -0.0070805 0.0000000 2.9601800 0.0000000 -0.0070818 0.0000000 2.9965838 -------------------------- Born effective charges -------------------------- 1 Cl -1.1172012 0.1942440 -0.2707288 0.2436926 -1.1294575 0.3469898 -0.3073308 0.3345455 -1.2034168 2 Cl -1.1172012 -0.1942440 -0.2707288 -0.2436926 -1.1294575 -0.3469898 -0.3073308 -0.3345455 -1.2034168 3 Cl -1.1172012 0.1942440 -0.2707288 0.2436926 -1.1294575 0.3469898 -0.3073308 0.3345455 -1.2034168 4 Cl -1.1172012 -0.1942440 -0.2707288 -0.2436926 -1.1294575 -0.3469898 -0.3073308 -0.3345455 -1.2034168 5 Cl -1.2238741 0.4273911 0.1001469 0.3962724 -1.2085255 -0.0503086 0.0864531 -0.0522617 -0.9316251 6 Cl -1.2238741 -0.4273911 0.1001469 -0.3962724 -1.2085255 0.0503086 0.0864531 0.0522617 -0.9316251 7 Cl -1.2238741 0.4273911 0.1001469 0.3962724 -1.2085255 -0.0503086 0.0864531 -0.0522617 -0.9316251 8 Cl -1.2238741 -0.4273911 0.1001469 -0.3962724 -1.2085255 0.0503086 0.0864531 0.0522617 -0.9316251 9 Cl -1.5219093 0.0059816 0.3447046 -0.0130617 -0.7792865 0.0032576 0.3746113 -0.0467679 -1.1404596 10 Cl -1.5219093 -0.0059816 0.3447046 0.0130617 -0.7792865 -0.0032576 0.3746113 0.0467679 -1.1404596 11 Cl -1.5219093 0.0059816 0.3447046 -0.0130617 -0.7792865 0.0032576 0.3746113 -0.0467679 -1.1404596 12 Cl -1.5219093 -0.0059816 0.3447046 0.0130617 -0.7792865 -0.0032576 0.3746113 0.0467679 -1.1404596 13 Cl -0.9789389 -0.0720684 0.1453876 -0.0771930 -1.0291749 0.2289573 0.1436066 0.2126242 -1.3781939 14 Cl -0.9789389 0.0720684 0.1453876 0.0771930 -1.0291749 -0.2289573 0.1436066 -0.2126242 -1.3781939 15 Cl -0.9789389 -0.0720684 0.1453876 -0.0771930 -1.0291749 0.2289573 0.1436066 0.2126242 -1.3781939 16 Cl -0.9789389 0.0720684 0.1453876 0.0771930 -1.0291749 -0.2289573 0.1436066 -0.2126242 -1.3781939 17 Cl -1.1471030 0.3689857 -0.2361232 0.3356331 -1.2144491 0.2699852 -0.1947256 0.2767104 -1.1449904 18 Cl -1.1471030 -0.3689857 -0.2361232 -0.3356331 -1.2144491 -0.2699852 -0.1947256 -0.2767104 -1.1449904 19 Cl -1.1471030 0.3689857 -0.2361232 0.3356331 -1.2144491 0.2699852 -0.1947256 0.2767104 -1.1449904 20 Cl -1.1471030 -0.3689857 -0.2361232 -0.3356331 -1.2144491 -0.2699852 -0.1947256 -0.2767104 -1.1449904 21 Cl -0.9997513 0.1751555 -0.0798659 0.2036562 -1.4174139 0.2569046 -0.1306969 0.3220740 -1.0745178 22 Cl -0.9997513 -0.1751555 -0.0798659 -0.2036562 -1.4174139 -0.2569046 -0.1306969 -0.3220740 -1.0745178 23 Cl -0.9997513 0.1751555 -0.0798659 0.2036562 -1.4174139 0.2569046 -0.1306969 0.3220740 -1.0745178 24 Cl -0.9997513 -0.1751555 -0.0798659 -0.2036562 -1.4174139 -0.2569046 -0.1306969 -0.3220740 -1.0745178 25 Rb 1.3736783 -0.0193986 -0.0724219 0.0378218 1.3656649 0.0351878 -0.0817782 -0.0131671 1.2303863 26 Rb 1.3736783 0.0193986 -0.0724219 -0.0378218 1.3656649 -0.0351878 -0.0817782 0.0131671 1.2303863 27 Rb 1.3736783 -0.0193986 -0.0724219 0.0378218 1.3656649 0.0351878 -0.0817782 -0.0131671 1.2303863 28 Rb 1.3736783 0.0193986 -0.0724219 -0.0378218 1.3656649 -0.0351878 -0.0817782 0.0131671 1.2303863 29 Rb 1.2819158 0.0533396 0.0909545 0.1213731 1.1811875 0.0124964 0.1277094 -0.0435489 1.2228613 30 Rb 1.2819158 -0.0533396 0.0909545 -0.1213731 1.1811875 -0.0124964 0.1277094 0.0435489 1.2228613 31 Rb 1.2819158 0.0533396 0.0909545 0.1213731 1.1811875 0.0124964 0.1277094 -0.0435489 1.2228613 32 Rb 1.2819158 -0.0533396 0.0909545 -0.1213731 1.1811875 -0.0124964 0.1277094 0.0435489 1.2228613 33 Rb 1.2066538 -0.0253549 -0.0200724 0.0007126 1.2544593 0.1386737 -0.0384489 0.1338016 1.2915671 34 Rb 1.2066538 0.0253549 -0.0200724 -0.0007126 1.2544593 -0.1386737 -0.0384489 -0.1338016 1.2915671 35 Rb 1.2066538 -0.0253549 -0.0200724 0.0007126 1.2544593 0.1386737 -0.0384489 0.1338016 1.2915671 36 Rb 1.2066538 0.0253549 -0.0200724 -0.0007126 1.2544593 -0.1386737 -0.0384489 -0.1338016 1.2915671 37 Tl 3.0706175 -0.0290552 -0.0671173 -0.0943786 2.9130495 0.0976438 0.0237262 -0.0347907 3.1119811 38 Tl 3.0706175 0.0290552 -0.0671173 0.0943786 2.9130495 -0.0976438 0.0237262 0.0347907 3.1119811 39 Tl 3.1824423 0.0659927 0.0631545 0.0473394 3.0409419 0.0091276 0.0174737 0.0774971 3.1447966 40 Tl 3.1824423 -0.0659927 0.0631545 -0.0473394 3.0409419 -0.0091276 0.0174737 -0.0774971 3.1447966 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3708 Number of blocks in projector: 3708 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 804 / 804 (1) 289 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 432 Use standard eigh solver. Tree of FC basis block matrices: - (3708, 3610), data: False |-- (432, 421), data: True |-- (432, 421), data: True |-- (432, 421), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (804, 783), data: False |-- (804, 15), data: (804, 36) @ (36, 15) |-- (304, 289), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.847 Solver_block: 200 / 1200 - Time: 0.663 Solver_block: 300 / 1200 - Time: 0.857 Solver_block: 400 / 1200 - Time: 0.590 Solver_block: 500 / 1200 - Time: 1.240 Solver_block: 600 / 1200 - Time: 0.601 Solver_block: 700 / 1200 - Time: 0.816 Solver_block: 800 / 1200 - Time: 0.774 Solver_block: 900 / 1200 - Time: 0.642 Solver_block: 1000 / 1200 - Time: 1.798 Solver_block: 1100 / 1200 - Time: 0.664 Solver_block: 1200 / 1200 - Time: 1.176 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.089 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zy) -0.00000000 (zy) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3708 Number of blocks in projector: 3708 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 804 / 804 (1) 289 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 432 Use standard eigh solver. Tree of FC basis block matrices: - (3708, 3610), data: False |-- (432, 421), data: True |-- (432, 421), data: True |-- (432, 421), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (804, 783), data: False |-- (804, 15), data: (804, 36) @ (36, 15) |-- (304, 289), data: True |-- (500, 479), data: False |-- (500, 19), data: (500, 40) @ (40, 19) |-- (250, 231), data: True |-- (250, 229), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zy) -0.00000000 (zy) 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 08:03:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.243617768208336 0.000000000000000 0.000000000000000 b 0.000000000000000 7.937974879999999 0.000000000000000 c -3.775927142269230 0.000000000000000 11.894654068755168 Atomic positions (fractional): 1 Cl 0.87180909421393 0.18436912757077 0.84733744112917 35.453 2 Cl 0.12819090578607 0.68436912757077 0.65266255887083 35.453 3 Cl 0.12819090578607 0.81563087242923 0.15266255887082 35.453 4 Cl 0.87180909421393 0.31563087242923 0.34733744112917 35.453 5 Cl 0.65022569528068 0.29785611429034 0.99187671345383 35.453 6 Cl 0.34977430471932 0.79785611429034 0.50812328654617 35.453 7 Cl 0.34977430471932 0.70214388570966 0.00812328654617 35.453 8 Cl 0.65022569528068 0.20214388570966 0.49187671345383 35.453 9 Cl 0.12399734006502 0.00492154955711 0.87768853480771 35.453 10 Cl 0.87600265993498 0.50492154955711 0.62231146519229 35.453 11 Cl 0.87600265993498 0.99507845044289 0.12231146519229 35.453 12 Cl 0.12399734006502 0.49507845044289 0.37768853480771 35.453 13 Cl 0.49990141391036 0.63717345112676 0.80885532543437 35.453 14 Cl 0.50009858608964 0.13717345112676 0.69114467456563 35.453 15 Cl 0.50009858608964 0.36282654887324 0.19114467456563 35.453 16 Cl 0.49990141391036 0.86282654887324 0.30885532543437 35.453 17 Cl 0.65162342917528 0.79257524059801 0.60581592594913 35.453 18 Cl 0.34837657082472 0.29257524059801 0.89418407405087 35.453 19 Cl 0.34837657082472 0.20742475940199 0.39418407405087 35.453 20 Cl 0.65162342917528 0.70742475940199 0.10581592594913 35.453 21 Cl 0.90501551743488 0.77425391193199 0.39512862578098 35.453 22 Cl 0.09498448256512 0.27425391193199 0.10487137421902 35.453 23 Cl 0.09498448256512 0.22574608806801 0.60487137421902 35.453 24 Cl 0.90501551743488 0.72574608806801 0.89512862578098 35.453 25 Rb 0.68218273201045 0.43086117664794 0.73440923334228 85.468 26 Rb 0.31781726798955 0.93086117664794 0.76559076665772 85.468 27 Rb 0.31781726798955 0.56913882335206 0.26559076665772 85.468 28 Rb 0.68218273201045 0.06913882335206 0.23440923334228 85.468 29 Rb 0.68216894495960 0.92891925491652 0.88248046310197 85.468 30 Rb 0.31783105504040 0.42891925491652 0.61751953689803 85.468 31 Rb 0.31783105504040 0.07108074508348 0.11751953689804 85.468 32 Rb 0.68216894495960 0.57108074508348 0.38248046310196 85.468 33 Rb 0.90819459041085 0.94024301797754 0.64548263408481 85.468 34 Rb 0.09180540958915 0.44024301797754 0.85451736591519 85.468 35 Rb 0.09180540958915 0.05975698202246 0.35451736591519 85.468 36 Rb 0.90819459041085 0.55975698202246 0.14548263408481 85.468 37 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 38 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 39 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 40 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.243617768208336 0.000000000000000 0.000000000000000 b 0.000000000000000 15.875949759999997 0.000000000000000 c -3.775927142269230 0.000000000000000 11.894654068755168 Atomic positions (fractional): 1 Cl 0.87180909421393 0.09218456378539 0.84733744112917 35.453 > 1 2 Cl 0.87180909421393 0.59218456378539 0.84733744112917 35.453 > 1 3 Cl 0.12819090578607 0.34218456378539 0.65266255887083 35.453 > 3 4 Cl 0.12819090578607 0.84218456378539 0.65266255887083 35.453 > 3 5 Cl 0.12819090578607 0.40781543621461 0.15266255887082 35.453 > 5 6 Cl 0.12819090578607 0.90781543621461 0.15266255887082 35.453 > 5 7 Cl 0.87180909421393 0.15781543621461 0.34733744112917 35.453 > 7 8 Cl 0.87180909421393 0.65781543621461 0.34733744112917 35.453 > 7 9 Cl 0.65022569528068 0.14892805714517 0.99187671345383 35.453 > 9 10 Cl 0.65022569528068 0.64892805714517 0.99187671345383 35.453 > 9 11 Cl 0.34977430471932 0.39892805714517 0.50812328654617 35.453 > 11 12 Cl 0.34977430471932 0.89892805714517 0.50812328654617 35.453 > 11 13 Cl 0.34977430471932 0.35107194285483 0.00812328654617 35.453 > 13 14 Cl 0.34977430471932 0.85107194285483 0.00812328654617 35.453 > 13 15 Cl 0.65022569528068 0.10107194285483 0.49187671345383 35.453 > 15 16 Cl 0.65022569528068 0.60107194285483 0.49187671345383 35.453 > 15 17 Cl 0.12399734006502 0.00246077477856 0.87768853480771 35.453 > 17 18 Cl 0.12399734006502 0.50246077477856 0.87768853480771 35.453 > 17 19 Cl 0.87600265993498 0.25246077477856 0.62231146519229 35.453 > 19 20 Cl 0.87600265993498 0.75246077477856 0.62231146519229 35.453 > 19 21 Cl 0.87600265993498 0.49753922522144 0.12231146519229 35.453 > 21 22 Cl 0.87600265993498 0.99753922522144 0.12231146519229 35.453 > 21 23 Cl 0.12399734006502 0.24753922522144 0.37768853480771 35.453 > 23 24 Cl 0.12399734006502 0.74753922522144 0.37768853480771 35.453 > 23 25 Cl 0.49990141391036 0.31858672556338 0.80885532543437 35.453 > 25 26 Cl 0.49990141391036 0.81858672556338 0.80885532543437 35.453 > 25 27 Cl 0.50009858608964 0.06858672556338 0.69114467456563 35.453 > 27 28 Cl 0.50009858608964 0.56858672556338 0.69114467456563 35.453 > 27 29 Cl 0.50009858608964 0.18141327443662 0.19114467456563 35.453 > 29 30 Cl 0.50009858608964 0.68141327443662 0.19114467456563 35.453 > 29 31 Cl 0.49990141391036 0.43141327443662 0.30885532543437 35.453 > 31 32 Cl 0.49990141391036 0.93141327443662 0.30885532543437 35.453 > 31 33 Cl 0.65162342917528 0.39628762029900 0.60581592594913 35.453 > 33 34 Cl 0.65162342917528 0.89628762029900 0.60581592594913 35.453 > 33 35 Cl 0.34837657082472 0.14628762029900 0.89418407405087 35.453 > 35 36 Cl 0.34837657082472 0.64628762029900 0.89418407405087 35.453 > 35 37 Cl 0.34837657082472 0.10371237970100 0.39418407405087 35.453 > 37 38 Cl 0.34837657082472 0.60371237970100 0.39418407405087 35.453 > 37 39 Cl 0.65162342917528 0.35371237970100 0.10581592594913 35.453 > 39 40 Cl 0.65162342917528 0.85371237970100 0.10581592594913 35.453 > 39 41 Cl 0.90501551743488 0.38712695596599 0.39512862578098 35.453 > 41 42 Cl 0.90501551743488 0.88712695596599 0.39512862578098 35.453 > 41 43 Cl 0.09498448256512 0.13712695596599 0.10487137421902 35.453 > 43 44 Cl 0.09498448256512 0.63712695596599 0.10487137421902 35.453 > 43 45 Cl 0.09498448256512 0.11287304403401 0.60487137421902 35.453 > 45 46 Cl 0.09498448256512 0.61287304403401 0.60487137421902 35.453 > 45 47 Cl 0.90501551743488 0.36287304403401 0.89512862578098 35.453 > 47 48 Cl 0.90501551743488 0.86287304403401 0.89512862578098 35.453 > 47 49 Rb 0.68218273201045 0.21543058832397 0.73440923334228 85.468 > 49 50 Rb 0.68218273201045 0.71543058832397 0.73440923334228 85.468 > 49 51 Rb 0.31781726798955 0.46543058832397 0.76559076665772 85.468 > 51 52 Rb 0.31781726798955 0.96543058832397 0.76559076665772 85.468 > 51 53 Rb 0.31781726798955 0.28456941167603 0.26559076665772 85.468 > 53 54 Rb 0.31781726798955 0.78456941167603 0.26559076665772 85.468 > 53 55 Rb 0.68218273201045 0.03456941167603 0.23440923334228 85.468 > 55 56 Rb 0.68218273201045 0.53456941167603 0.23440923334228 85.468 > 55 57 Rb 0.68216894495960 0.46445962745826 0.88248046310197 85.468 > 57 58 Rb 0.68216894495960 0.96445962745826 0.88248046310197 85.468 > 57 59 Rb 0.31783105504040 0.21445962745826 0.61751953689803 85.468 > 59 60 Rb 0.31783105504040 0.71445962745826 0.61751953689803 85.468 > 59 61 Rb 0.31783105504040 0.03554037254174 0.11751953689804 85.468 > 61 62 Rb 0.31783105504040 0.53554037254174 0.11751953689804 85.468 > 61 63 Rb 0.68216894495960 0.28554037254174 0.38248046310196 85.468 > 63 64 Rb 0.68216894495960 0.78554037254174 0.38248046310196 85.468 > 63 65 Rb 0.90819459041085 0.47012150898877 0.64548263408481 85.468 > 65 66 Rb 0.90819459041085 0.97012150898877 0.64548263408481 85.468 > 65 67 Rb 0.09180540958915 0.22012150898877 0.85451736591519 85.468 > 67 68 Rb 0.09180540958915 0.72012150898877 0.85451736591519 85.468 > 67 69 Rb 0.09180540958915 0.02987849101123 0.35451736591519 85.468 > 69 70 Rb 0.09180540958915 0.52987849101123 0.35451736591519 85.468 > 69 71 Rb 0.90819459041085 0.27987849101123 0.14548263408481 85.468 > 71 72 Rb 0.90819459041085 0.77987849101123 0.14548263408481 85.468 > 71 73 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 73 74 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 73 75 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 75 76 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 75 77 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 77 78 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 77 79 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 79 80 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0294001 0.0000000 -0.0070805 0.0000000 2.9601800 0.0000000 -0.0070818 0.0000000 2.9965838 -------------------------- Born effective charges -------------------------- 1 Cl -1.1172012 0.1942440 -0.2707288 0.2436926 -1.1294575 0.3469898 -0.3073308 0.3345455 -1.2034168 2 Cl -1.1172012 -0.1942440 -0.2707288 -0.2436926 -1.1294575 -0.3469898 -0.3073308 -0.3345455 -1.2034168 3 Cl -1.1172012 0.1942440 -0.2707288 0.2436926 -1.1294575 0.3469898 -0.3073308 0.3345455 -1.2034168 4 Cl -1.1172012 -0.1942440 -0.2707288 -0.2436926 -1.1294575 -0.3469898 -0.3073308 -0.3345455 -1.2034168 5 Cl -1.2238741 0.4273911 0.1001469 0.3962724 -1.2085255 -0.0503086 0.0864531 -0.0522617 -0.9316251 6 Cl -1.2238741 -0.4273911 0.1001469 -0.3962724 -1.2085255 0.0503086 0.0864531 0.0522617 -0.9316251 7 Cl -1.2238741 0.4273911 0.1001469 0.3962724 -1.2085255 -0.0503086 0.0864531 -0.0522617 -0.9316251 8 Cl -1.2238741 -0.4273911 0.1001469 -0.3962724 -1.2085255 0.0503086 0.0864531 0.0522617 -0.9316251 9 Cl -1.5219093 0.0059816 0.3447046 -0.0130617 -0.7792865 0.0032576 0.3746113 -0.0467679 -1.1404596 10 Cl -1.5219093 -0.0059816 0.3447046 0.0130617 -0.7792865 -0.0032576 0.3746113 0.0467679 -1.1404596 11 Cl -1.5219093 0.0059816 0.3447046 -0.0130617 -0.7792865 0.0032576 0.3746113 -0.0467679 -1.1404596 12 Cl -1.5219093 -0.0059816 0.3447046 0.0130617 -0.7792865 -0.0032576 0.3746113 0.0467679 -1.1404596 13 Cl -0.9789389 -0.0720684 0.1453876 -0.0771930 -1.0291749 0.2289573 0.1436066 0.2126242 -1.3781939 14 Cl -0.9789389 0.0720684 0.1453876 0.0771930 -1.0291749 -0.2289573 0.1436066 -0.2126242 -1.3781939 15 Cl -0.9789389 -0.0720684 0.1453876 -0.0771930 -1.0291749 0.2289573 0.1436066 0.2126242 -1.3781939 16 Cl -0.9789389 0.0720684 0.1453876 0.0771930 -1.0291749 -0.2289573 0.1436066 -0.2126242 -1.3781939 17 Cl -1.1471030 0.3689857 -0.2361232 0.3356331 -1.2144491 0.2699852 -0.1947256 0.2767104 -1.1449904 18 Cl -1.1471030 -0.3689857 -0.2361232 -0.3356331 -1.2144491 -0.2699852 -0.1947256 -0.2767104 -1.1449904 19 Cl -1.1471030 0.3689857 -0.2361232 0.3356331 -1.2144491 0.2699852 -0.1947256 0.2767104 -1.1449904 20 Cl -1.1471030 -0.3689857 -0.2361232 -0.3356331 -1.2144491 -0.2699852 -0.1947256 -0.2767104 -1.1449904 21 Cl -0.9997513 0.1751555 -0.0798659 0.2036562 -1.4174139 0.2569046 -0.1306969 0.3220740 -1.0745178 22 Cl -0.9997513 -0.1751555 -0.0798659 -0.2036562 -1.4174139 -0.2569046 -0.1306969 -0.3220740 -1.0745178 23 Cl -0.9997513 0.1751555 -0.0798659 0.2036562 -1.4174139 0.2569046 -0.1306969 0.3220740 -1.0745178 24 Cl -0.9997513 -0.1751555 -0.0798659 -0.2036562 -1.4174139 -0.2569046 -0.1306969 -0.3220740 -1.0745178 25 Rb 1.3736783 -0.0193986 -0.0724219 0.0378218 1.3656649 0.0351878 -0.0817782 -0.0131671 1.2303863 26 Rb 1.3736783 0.0193986 -0.0724219 -0.0378218 1.3656649 -0.0351878 -0.0817782 0.0131671 1.2303863 27 Rb 1.3736783 -0.0193986 -0.0724219 0.0378218 1.3656649 0.0351878 -0.0817782 -0.0131671 1.2303863 28 Rb 1.3736783 0.0193986 -0.0724219 -0.0378218 1.3656649 -0.0351878 -0.0817782 0.0131671 1.2303863 29 Rb 1.2819158 0.0533396 0.0909545 0.1213731 1.1811875 0.0124964 0.1277094 -0.0435489 1.2228613 30 Rb 1.2819158 -0.0533396 0.0909545 -0.1213731 1.1811875 -0.0124964 0.1277094 0.0435489 1.2228613 31 Rb 1.2819158 0.0533396 0.0909545 0.1213731 1.1811875 0.0124964 0.1277094 -0.0435489 1.2228613 32 Rb 1.2819158 -0.0533396 0.0909545 -0.1213731 1.1811875 -0.0124964 0.1277094 0.0435489 1.2228613 33 Rb 1.2066538 -0.0253549 -0.0200724 0.0007126 1.2544593 0.1386737 -0.0384489 0.1338016 1.2915671 34 Rb 1.2066538 0.0253549 -0.0200724 -0.0007126 1.2544593 -0.1386737 -0.0384489 -0.1338016 1.2915671 35 Rb 1.2066538 -0.0253549 -0.0200724 0.0007126 1.2544593 0.1386737 -0.0384489 0.1338016 1.2915671 36 Rb 1.2066538 0.0253549 -0.0200724 -0.0007126 1.2544593 -0.1386737 -0.0384489 -0.1338016 1.2915671 37 Tl 3.0706175 -0.0290552 -0.0671173 -0.0943786 2.9130495 0.0976438 0.0237262 -0.0347907 3.1119811 38 Tl 3.0706175 0.0290552 -0.0671173 0.0943786 2.9130495 -0.0976438 0.0237262 0.0347907 3.1119811 39 Tl 3.1824423 0.0659927 0.0631545 0.0473394 3.0409419 0.0091276 0.0174737 0.0774971 3.1447966 40 Tl 3.1824423 -0.0659927 0.0631545 -0.0473394 3.0409419 -0.0091276 0.0174737 -0.0774971 3.1447966 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0030 0.0000 0.0095] [ 0.0030 0.0000 -0.0095] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 08:04:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:04:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.243617768208336 0.000000000000000 0.000000000000000 b 0.000000000000000 7.937974879999999 0.000000000000000 c -3.775927142269230 0.000000000000000 11.894654068755168 Atomic positions (fractional): 1 Cl 0.87180909421393 0.18436912757077 0.84733744112917 35.453 2 Cl 0.12819090578607 0.68436912757077 0.65266255887083 35.453 3 Cl 0.12819090578607 0.81563087242923 0.15266255887082 35.453 4 Cl 0.87180909421393 0.31563087242923 0.34733744112917 35.453 5 Cl 0.65022569528068 0.29785611429034 0.99187671345383 35.453 6 Cl 0.34977430471932 0.79785611429034 0.50812328654617 35.453 7 Cl 0.34977430471932 0.70214388570966 0.00812328654617 35.453 8 Cl 0.65022569528068 0.20214388570966 0.49187671345383 35.453 9 Cl 0.12399734006502 0.00492154955711 0.87768853480771 35.453 10 Cl 0.87600265993498 0.50492154955711 0.62231146519229 35.453 11 Cl 0.87600265993498 0.99507845044289 0.12231146519229 35.453 12 Cl 0.12399734006502 0.49507845044289 0.37768853480771 35.453 13 Cl 0.49990141391036 0.63717345112676 0.80885532543437 35.453 14 Cl 0.50009858608964 0.13717345112676 0.69114467456563 35.453 15 Cl 0.50009858608964 0.36282654887324 0.19114467456563 35.453 16 Cl 0.49990141391036 0.86282654887324 0.30885532543437 35.453 17 Cl 0.65162342917528 0.79257524059801 0.60581592594913 35.453 18 Cl 0.34837657082472 0.29257524059801 0.89418407405087 35.453 19 Cl 0.34837657082472 0.20742475940199 0.39418407405087 35.453 20 Cl 0.65162342917528 0.70742475940199 0.10581592594913 35.453 21 Cl 0.90501551743488 0.77425391193199 0.39512862578098 35.453 22 Cl 0.09498448256512 0.27425391193199 0.10487137421902 35.453 23 Cl 0.09498448256512 0.22574608806801 0.60487137421902 35.453 24 Cl 0.90501551743488 0.72574608806801 0.89512862578098 35.453 25 Rb 0.68218273201045 0.43086117664794 0.73440923334228 85.468 26 Rb 0.31781726798955 0.93086117664794 0.76559076665772 85.468 27 Rb 0.31781726798955 0.56913882335206 0.26559076665772 85.468 28 Rb 0.68218273201045 0.06913882335206 0.23440923334228 85.468 29 Rb 0.68216894495960 0.92891925491652 0.88248046310197 85.468 30 Rb 0.31783105504040 0.42891925491652 0.61751953689803 85.468 31 Rb 0.31783105504040 0.07108074508348 0.11751953689804 85.468 32 Rb 0.68216894495960 0.57108074508348 0.38248046310196 85.468 33 Rb 0.90819459041085 0.94024301797754 0.64548263408481 85.468 34 Rb 0.09180540958915 0.44024301797754 0.85451736591519 85.468 35 Rb 0.09180540958915 0.05975698202246 0.35451736591519 85.468 36 Rb 0.90819459041085 0.55975698202246 0.14548263408481 85.468 37 Tl 0.00000000000000 0.50000000000000 0.50000000000000 204.383 38 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 39 Tl 0.50000000000000 0.50000000000000 0.00000000000000 204.383 40 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.243617768208336 0.000000000000000 0.000000000000000 b 0.000000000000000 15.875949759999997 0.000000000000000 c -3.775927142269230 0.000000000000000 11.894654068755168 Atomic positions (fractional): 1 Cl 0.87180909421393 0.09218456378539 0.84733744112917 35.453 > 1 2 Cl 0.87180909421393 0.59218456378539 0.84733744112917 35.453 > 1 3 Cl 0.12819090578607 0.34218456378539 0.65266255887083 35.453 > 3 4 Cl 0.12819090578607 0.84218456378539 0.65266255887083 35.453 > 3 5 Cl 0.12819090578607 0.40781543621461 0.15266255887082 35.453 > 5 6 Cl 0.12819090578607 0.90781543621461 0.15266255887082 35.453 > 5 7 Cl 0.87180909421393 0.15781543621461 0.34733744112917 35.453 > 7 8 Cl 0.87180909421393 0.65781543621461 0.34733744112917 35.453 > 7 9 Cl 0.65022569528068 0.14892805714517 0.99187671345383 35.453 > 9 10 Cl 0.65022569528068 0.64892805714517 0.99187671345383 35.453 > 9 11 Cl 0.34977430471932 0.39892805714517 0.50812328654617 35.453 > 11 12 Cl 0.34977430471932 0.89892805714517 0.50812328654617 35.453 > 11 13 Cl 0.34977430471932 0.35107194285483 0.00812328654617 35.453 > 13 14 Cl 0.34977430471932 0.85107194285483 0.00812328654617 35.453 > 13 15 Cl 0.65022569528068 0.10107194285483 0.49187671345383 35.453 > 15 16 Cl 0.65022569528068 0.60107194285483 0.49187671345383 35.453 > 15 17 Cl 0.12399734006502 0.00246077477856 0.87768853480771 35.453 > 17 18 Cl 0.12399734006502 0.50246077477856 0.87768853480771 35.453 > 17 19 Cl 0.87600265993498 0.25246077477856 0.62231146519229 35.453 > 19 20 Cl 0.87600265993498 0.75246077477856 0.62231146519229 35.453 > 19 21 Cl 0.87600265993498 0.49753922522144 0.12231146519229 35.453 > 21 22 Cl 0.87600265993498 0.99753922522144 0.12231146519229 35.453 > 21 23 Cl 0.12399734006502 0.24753922522144 0.37768853480771 35.453 > 23 24 Cl 0.12399734006502 0.74753922522144 0.37768853480771 35.453 > 23 25 Cl 0.49990141391036 0.31858672556338 0.80885532543437 35.453 > 25 26 Cl 0.49990141391036 0.81858672556338 0.80885532543437 35.453 > 25 27 Cl 0.50009858608964 0.06858672556338 0.69114467456563 35.453 > 27 28 Cl 0.50009858608964 0.56858672556338 0.69114467456563 35.453 > 27 29 Cl 0.50009858608964 0.18141327443662 0.19114467456563 35.453 > 29 30 Cl 0.50009858608964 0.68141327443662 0.19114467456563 35.453 > 29 31 Cl 0.49990141391036 0.43141327443662 0.30885532543437 35.453 > 31 32 Cl 0.49990141391036 0.93141327443662 0.30885532543437 35.453 > 31 33 Cl 0.65162342917528 0.39628762029900 0.60581592594913 35.453 > 33 34 Cl 0.65162342917528 0.89628762029900 0.60581592594913 35.453 > 33 35 Cl 0.34837657082472 0.14628762029900 0.89418407405087 35.453 > 35 36 Cl 0.34837657082472 0.64628762029900 0.89418407405087 35.453 > 35 37 Cl 0.34837657082472 0.10371237970100 0.39418407405087 35.453 > 37 38 Cl 0.34837657082472 0.60371237970100 0.39418407405087 35.453 > 37 39 Cl 0.65162342917528 0.35371237970100 0.10581592594913 35.453 > 39 40 Cl 0.65162342917528 0.85371237970100 0.10581592594913 35.453 > 39 41 Cl 0.90501551743488 0.38712695596599 0.39512862578098 35.453 > 41 42 Cl 0.90501551743488 0.88712695596599 0.39512862578098 35.453 > 41 43 Cl 0.09498448256512 0.13712695596599 0.10487137421902 35.453 > 43 44 Cl 0.09498448256512 0.63712695596599 0.10487137421902 35.453 > 43 45 Cl 0.09498448256512 0.11287304403401 0.60487137421902 35.453 > 45 46 Cl 0.09498448256512 0.61287304403401 0.60487137421902 35.453 > 45 47 Cl 0.90501551743488 0.36287304403401 0.89512862578098 35.453 > 47 48 Cl 0.90501551743488 0.86287304403401 0.89512862578098 35.453 > 47 49 Rb 0.68218273201045 0.21543058832397 0.73440923334228 85.468 > 49 50 Rb 0.68218273201045 0.71543058832397 0.73440923334228 85.468 > 49 51 Rb 0.31781726798955 0.46543058832397 0.76559076665772 85.468 > 51 52 Rb 0.31781726798955 0.96543058832397 0.76559076665772 85.468 > 51 53 Rb 0.31781726798955 0.28456941167603 0.26559076665772 85.468 > 53 54 Rb 0.31781726798955 0.78456941167603 0.26559076665772 85.468 > 53 55 Rb 0.68218273201045 0.03456941167603 0.23440923334228 85.468 > 55 56 Rb 0.68218273201045 0.53456941167603 0.23440923334228 85.468 > 55 57 Rb 0.68216894495960 0.46445962745826 0.88248046310197 85.468 > 57 58 Rb 0.68216894495960 0.96445962745826 0.88248046310197 85.468 > 57 59 Rb 0.31783105504040 0.21445962745826 0.61751953689803 85.468 > 59 60 Rb 0.31783105504040 0.71445962745826 0.61751953689803 85.468 > 59 61 Rb 0.31783105504040 0.03554037254174 0.11751953689804 85.468 > 61 62 Rb 0.31783105504040 0.53554037254174 0.11751953689804 85.468 > 61 63 Rb 0.68216894495960 0.28554037254174 0.38248046310196 85.468 > 63 64 Rb 0.68216894495960 0.78554037254174 0.38248046310196 85.468 > 63 65 Rb 0.90819459041085 0.47012150898877 0.64548263408481 85.468 > 65 66 Rb 0.90819459041085 0.97012150898877 0.64548263408481 85.468 > 65 67 Rb 0.09180540958915 0.22012150898877 0.85451736591519 85.468 > 67 68 Rb 0.09180540958915 0.72012150898877 0.85451736591519 85.468 > 67 69 Rb 0.09180540958915 0.02987849101123 0.35451736591519 85.468 > 69 70 Rb 0.09180540958915 0.52987849101123 0.35451736591519 85.468 > 69 71 Rb 0.90819459041085 0.27987849101123 0.14548263408481 85.468 > 71 72 Rb 0.90819459041085 0.77987849101123 0.14548263408481 85.468 > 71 73 Tl 0.00000000000000 0.25000000000000 0.50000000000000 204.383 > 73 74 Tl 0.00000000000000 0.75000000000000 0.50000000000000 204.383 > 73 75 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 75 76 Tl 0.00000000000000 0.50000000000000 0.00000000000000 204.383 > 75 77 Tl 0.50000000000000 0.25000000000000 0.00000000000000 204.383 > 77 78 Tl 0.50000000000000 0.75000000000000 0.00000000000000 204.383 > 77 79 Tl 0.50000000000000 0.00000000000000 0.50000000000000 204.383 > 79 80 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0294001 0.0000000 -0.0070805 0.0000000 2.9601800 0.0000000 -0.0070818 0.0000000 2.9965838 -------------------------- Born effective charges -------------------------- 1 Cl -1.1172012 0.1942440 -0.2707288 0.2436926 -1.1294575 0.3469898 -0.3073308 0.3345455 -1.2034168 2 Cl -1.1172012 -0.1942440 -0.2707288 -0.2436926 -1.1294575 -0.3469898 -0.3073308 -0.3345455 -1.2034168 3 Cl -1.1172012 0.1942440 -0.2707288 0.2436926 -1.1294575 0.3469898 -0.3073308 0.3345455 -1.2034168 4 Cl -1.1172012 -0.1942440 -0.2707288 -0.2436926 -1.1294575 -0.3469898 -0.3073308 -0.3345455 -1.2034168 5 Cl -1.2238741 0.4273911 0.1001469 0.3962724 -1.2085255 -0.0503086 0.0864531 -0.0522617 -0.9316251 6 Cl -1.2238741 -0.4273911 0.1001469 -0.3962724 -1.2085255 0.0503086 0.0864531 0.0522617 -0.9316251 7 Cl -1.2238741 0.4273911 0.1001469 0.3962724 -1.2085255 -0.0503086 0.0864531 -0.0522617 -0.9316251 8 Cl -1.2238741 -0.4273911 0.1001469 -0.3962724 -1.2085255 0.0503086 0.0864531 0.0522617 -0.9316251 9 Cl -1.5219093 0.0059816 0.3447046 -0.0130617 -0.7792865 0.0032576 0.3746113 -0.0467679 -1.1404596 10 Cl -1.5219093 -0.0059816 0.3447046 0.0130617 -0.7792865 -0.0032576 0.3746113 0.0467679 -1.1404596 11 Cl -1.5219093 0.0059816 0.3447046 -0.0130617 -0.7792865 0.0032576 0.3746113 -0.0467679 -1.1404596 12 Cl -1.5219093 -0.0059816 0.3447046 0.0130617 -0.7792865 -0.0032576 0.3746113 0.0467679 -1.1404596 13 Cl -0.9789389 -0.0720684 0.1453876 -0.0771930 -1.0291749 0.2289573 0.1436066 0.2126242 -1.3781939 14 Cl -0.9789389 0.0720684 0.1453876 0.0771930 -1.0291749 -0.2289573 0.1436066 -0.2126242 -1.3781939 15 Cl -0.9789389 -0.0720684 0.1453876 -0.0771930 -1.0291749 0.2289573 0.1436066 0.2126242 -1.3781939 16 Cl -0.9789389 0.0720684 0.1453876 0.0771930 -1.0291749 -0.2289573 0.1436066 -0.2126242 -1.3781939 17 Cl -1.1471030 0.3689857 -0.2361232 0.3356331 -1.2144491 0.2699852 -0.1947256 0.2767104 -1.1449904 18 Cl -1.1471030 -0.3689857 -0.2361232 -0.3356331 -1.2144491 -0.2699852 -0.1947256 -0.2767104 -1.1449904 19 Cl -1.1471030 0.3689857 -0.2361232 0.3356331 -1.2144491 0.2699852 -0.1947256 0.2767104 -1.1449904 20 Cl -1.1471030 -0.3689857 -0.2361232 -0.3356331 -1.2144491 -0.2699852 -0.1947256 -0.2767104 -1.1449904 21 Cl -0.9997513 0.1751555 -0.0798659 0.2036562 -1.4174139 0.2569046 -0.1306969 0.3220740 -1.0745178 22 Cl -0.9997513 -0.1751555 -0.0798659 -0.2036562 -1.4174139 -0.2569046 -0.1306969 -0.3220740 -1.0745178 23 Cl -0.9997513 0.1751555 -0.0798659 0.2036562 -1.4174139 0.2569046 -0.1306969 0.3220740 -1.0745178 24 Cl -0.9997513 -0.1751555 -0.0798659 -0.2036562 -1.4174139 -0.2569046 -0.1306969 -0.3220740 -1.0745178 25 Rb 1.3736783 -0.0193986 -0.0724219 0.0378218 1.3656649 0.0351878 -0.0817782 -0.0131671 1.2303863 26 Rb 1.3736783 0.0193986 -0.0724219 -0.0378218 1.3656649 -0.0351878 -0.0817782 0.0131671 1.2303863 27 Rb 1.3736783 -0.0193986 -0.0724219 0.0378218 1.3656649 0.0351878 -0.0817782 -0.0131671 1.2303863 28 Rb 1.3736783 0.0193986 -0.0724219 -0.0378218 1.3656649 -0.0351878 -0.0817782 0.0131671 1.2303863 29 Rb 1.2819158 0.0533396 0.0909545 0.1213731 1.1811875 0.0124964 0.1277094 -0.0435489 1.2228613 30 Rb 1.2819158 -0.0533396 0.0909545 -0.1213731 1.1811875 -0.0124964 0.1277094 0.0435489 1.2228613 31 Rb 1.2819158 0.0533396 0.0909545 0.1213731 1.1811875 0.0124964 0.1277094 -0.0435489 1.2228613 32 Rb 1.2819158 -0.0533396 0.0909545 -0.1213731 1.1811875 -0.0124964 0.1277094 0.0435489 1.2228613 33 Rb 1.2066538 -0.0253549 -0.0200724 0.0007126 1.2544593 0.1386737 -0.0384489 0.1338016 1.2915671 34 Rb 1.2066538 0.0253549 -0.0200724 -0.0007126 1.2544593 -0.1386737 -0.0384489 -0.1338016 1.2915671 35 Rb 1.2066538 -0.0253549 -0.0200724 0.0007126 1.2544593 0.1386737 -0.0384489 0.1338016 1.2915671 36 Rb 1.2066538 0.0253549 -0.0200724 -0.0007126 1.2544593 -0.1386737 -0.0384489 -0.1338016 1.2915671 37 Tl 3.0706175 -0.0290552 -0.0671173 -0.0943786 2.9130495 0.0976438 0.0237262 -0.0347907 3.1119811 38 Tl 3.0706175 0.0290552 -0.0671173 0.0943786 2.9130495 -0.0976438 0.0237262 0.0347907 3.1119811 39 Tl 3.1824423 0.0659927 0.0631545 0.0473394 3.0409419 0.0091276 0.0174737 0.0774971 3.1447966 40 Tl 3.1824423 -0.0659927 0.0631545 -0.0473394 3.0409419 -0.0091276 0.0174737 -0.0774971 3.1447966 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) --------------------------- 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 ... [ 4 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 289, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.887 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 5.071 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.462 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 6.466 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 7.005 ( 0.000 0.000 0.000) 0.000 7.115 ( 0.000 0.000 0.000) 0.000 7.140 ( 0.000 0.000 0.000) 0.000 7.158 ( 0.000 0.000 0.000) 0.000 7.476 ( 0.000 0.000 0.000) 0.000 7.495 ( 0.000 0.000 0.000) 0.000 7.552 ( 0.000 0.000 0.000) 0.000 7.566 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 12.141 0.000 2.473) 12.391 0.297 ( 14.103 0.000 3.813) 14.609 0.495 ( 20.387 0.000 5.683) 21.164 0.704 ( -6.871 0.000 -1.301) 6.993 0.796 ( -5.995 0.000 -4.090) 7.257 0.865 ( -4.841 0.000 1.519) 5.073 0.889 ( -2.455 0.000 3.099) 3.954 0.917 ( 0.975 0.000 -0.907) 1.332 0.984 ( 1.147 0.000 -1.228) 1.680 1.062 ( -1.368 0.000 -1.429) 1.979 1.071 ( 0.089 0.000 -2.979) 2.980 1.099 ( -0.399 0.000 2.776) 2.804 1.116 ( -0.633 0.000 -3.608) 3.663 1.193 ( -1.475 0.000 7.330) 7.477 1.218 ( -0.081 0.000 -1.117) 1.120 1.301 ( -1.217 0.000 -0.912) 1.521 1.336 ( 3.018 0.000 0.406) 3.045 1.350 ( -4.048 0.000 1.559) 4.338 1.364 ( -2.253 0.000 -1.333) 2.618 1.392 ( 0.830 0.000 -2.741) 2.864 1.396 ( -2.233 0.000 1.619) 2.759 1.415 ( -0.749 0.000 -1.254) 1.460 1.469 ( 3.463 0.000 -2.258) 4.134 1.473 ( -0.532 0.000 0.295) 0.608 1.511 ( -3.535 0.000 0.326) 3.550 1.593 ( 1.629 0.000 5.391) 5.631 1.595 ( -2.709 0.000 -0.736) 2.807 1.660 ( -2.134 0.000 5.357) 5.767 1.691 ( 0.820 0.000 -1.223) 1.472 1.691 ( 2.208 0.000 3.817) 4.409 1.718 ( 2.283 0.000 -1.656) 2.820 1.752 ( 2.675 0.000 -1.483) 3.058 1.754 ( 2.884 0.000 -3.217) 4.320 1.865 ( 4.029 0.000 -1.723) 4.382 1.885 ( -1.883 0.000 -1.472) 2.390 1.914 ( -0.065 0.000 -1.624) 1.625 1.985 ( -0.676 0.000 1.063) 1.259 2.002 ( 5.024 0.000 0.803) 5.088 2.048 ( -1.903 0.000 0.541) 1.979 2.079 ( -2.604 0.000 0.349) 2.627 2.089 ( -0.550 0.000 -1.773) 1.856 2.113 ( 5.143 0.000 1.820) 5.456 2.162 ( 1.769 0.000 -1.701) 2.454 2.185 ( -3.115 0.000 1.554) 3.481 2.193 ( -4.942 0.000 0.088) 4.943 2.207 ( -4.479 0.000 -2.263) 5.018 2.292 ( -0.854 0.000 -0.427) 0.955 2.310 ( -1.157 0.000 -1.494) 1.890 2.352 ( -2.188 0.000 2.212) 3.111 2.400 ( 3.235 0.000 1.682) 3.647 2.425 ( 0.333 0.000 0.936) 0.993 2.500 ( -1.010 0.000 -0.158) 1.022 2.503 ( -0.555 0.000 -0.219) 0.597 2.554 ( -2.446 0.000 -0.437) 2.484 2.566 ( -4.014 0.000 -0.389) 4.033 2.586 ( 1.539 0.000 1.421) 2.095 2.603 ( 0.580 0.000 -0.123) 0.593 2.644 ( -0.415 0.000 -0.991) 1.075 2.656 ( 1.546 0.000 1.017) 1.851 2.693 ( -0.678 0.000 0.940) 1.160 2.696 ( 1.143 0.000 0.928) 1.472 2.713 ( 0.632 0.000 -0.567) 0.849 2.731 ( -0.497 0.000 -1.410) 1.495 2.761 ( 2.237 0.000 0.164) 2.243 2.817 ( 0.696 0.000 -0.418) 0.812 2.828 ( -0.193 0.000 -0.715) 0.740 3.027 ( -0.816 0.000 -0.333) 0.882 3.058 ( 1.871 0.000 0.817) 2.042 3.101 ( 0.758 0.000 0.168) 0.776 3.132 ( 0.382 0.000 0.281) 0.474 3.265 ( 2.095 0.000 0.236) 2.108 3.267 ( 1.076 0.000 -0.106) 1.081 3.333 ( -0.408 0.000 -0.763) 0.865 3.427 ( -0.928 0.000 2.429) 2.600 3.468 ( 0.758 0.000 3.281) 3.367 3.472 ( -0.253 0.000 -3.650) 3.659 3.537 ( 4.520 0.000 0.225) 4.525 3.541 ( 1.494 0.000 -0.321) 1.528 3.648 ( -0.426 0.000 0.048) 0.429 3.659 ( 0.487 0.000 -0.531) 0.720 3.719 ( 0.337 0.000 0.601) 0.689 3.727 ( -1.012 0.000 -0.570) 1.162 3.786 ( -4.448 0.000 -2.657) 5.182 3.838 ( -0.306 0.000 -0.278) 0.413 3.885 ( -2.485 0.000 -2.890) 3.811 4.028 ( 1.786 0.000 3.174) 3.642 4.036 ( 0.119 0.000 -0.147) 0.189 4.087 ( -0.265 0.000 -0.168) 0.314 4.117 ( 0.772 0.000 0.742) 1.071 4.123 ( -1.033 0.000 -0.321) 1.082 4.183 ( -0.176 0.000 0.018) 0.177 4.203 ( -1.536 0.000 -0.358) 1.577 4.301 ( 1.460 0.000 1.668) 2.217 4.311 ( 0.925 0.000 0.949) 1.325 4.391 ( 0.676 0.000 -1.061) 1.258 4.655 ( -3.758 0.000 0.756) 3.833 4.787 ( 2.160 0.000 0.399) 2.197 4.915 ( 1.951 0.000 1.917) 2.736 4.982 ( 3.133 0.000 1.137) 3.333 5.069 ( -0.127 0.000 -0.217) 0.251 5.125 ( -0.426 0.000 -2.422) 2.460 5.309 ( -0.365 0.000 0.413) 0.551 5.412 ( -3.971 0.000 -1.456) 4.230 5.762 ( -0.641 0.000 2.550) 2.629 5.798 ( 1.556 0.000 -1.091) 1.901 5.969 ( -8.351 0.000 0.529) 8.368 6.200 ( -0.609 0.000 3.009) 3.070 6.286 ( 1.203 0.000 0.319) 1.245 6.396 ( 1.075 0.000 -1.425) 1.785 6.530 ( 4.941 0.000 -0.249) 4.947 6.813 ( 3.470 0.000 -1.531) 3.792 6.979 ( -2.828 0.000 1.503) 3.203 7.117 ( 0.624 0.000 -1.169) 1.325 7.148 ( 0.546 0.000 -0.005) 0.546 7.161 ( 0.234 0.000 0.195) 0.304 7.286 ( -1.662 0.000 3.272) 3.670 7.494 ( -0.235 0.000 0.463) 0.519 7.535 ( -1.475 0.000 -0.160) 1.483 7.568 ( 0.266 0.000 -0.073) 0.276 7.585 ( 1.873 0.000 -6.342) 6.613 ======================= Grid point 2 (3/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -0.000 0.000 0.000) 0.000 0.537 ( 0.000 0.000 0.000) 0.000 0.555 ( -0.000 0.000 -0.000) 0.000 0.582 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.002 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 -0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.097 ( -0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 -0.000) 0.000 1.207 ( -0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 -0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 -0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 -0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.537 ( -0.000 0.000 -0.000) 0.000 1.626 ( 0.000 0.000 -0.000) 0.000 1.641 ( -0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 -0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 -0.000) 0.000 1.838 ( 0.000 0.000 -0.000) 0.000 1.889 ( 0.000 0.000 -0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.055 ( -0.000 0.000 -0.000) 0.000 2.061 ( 0.000 0.000 -0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 -0.000) 0.000 2.171 ( 0.000 0.000 -0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.247 ( -0.000 0.000 -0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 -0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 -0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.710 ( -0.000 0.000 -0.000) 0.000 2.720 ( 0.000 0.000 -0.000) 0.000 2.774 ( 0.000 0.000 -0.000) 0.000 2.822 ( 0.000 0.000 -0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 -0.000) 0.000 3.503 ( 0.000 0.000 -0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.622 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 -0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 -0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 -0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 -0.000) 0.000 5.857 ( -0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 -0.000) 0.000 6.944 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 -0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.494 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 -0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 7.582 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 0.000 12.155 0.000) 12.155 0.313 ( 0.000 14.667 0.000) 14.667 0.467 ( 0.000 15.342 0.000) 15.342 0.810 ( 0.000 7.724 0.000) 7.724 0.864 ( 0.000 0.801 0.000) 0.801 0.914 ( 0.000 0.408 0.000) 0.408 0.924 ( 0.000 -0.531 0.000) 0.531 0.985 ( 0.000 2.266 0.000) 2.266 1.053 ( 0.000 -1.004 0.000) 1.004 1.055 ( 0.000 2.016 0.000) 2.016 1.110 ( 0.000 -1.115 0.000) 1.115 1.131 ( 0.000 0.245 0.000) 0.245 1.156 ( 0.000 3.748 0.000) 3.748 1.188 ( 0.000 -0.530 0.000) 0.530 1.191 ( 0.000 0.368 0.000) 0.368 1.273 ( 0.000 -2.327 0.000) 2.327 1.280 ( 0.000 -1.560 0.000) 1.560 1.337 ( 0.000 0.166 0.000) 0.166 1.347 ( 0.000 0.482 0.000) 0.482 1.375 ( 0.000 -4.158 0.000) 4.158 1.390 ( 0.000 -1.763 0.000) 1.763 1.413 ( 0.000 -1.315 0.000) 1.315 1.434 ( 0.000 0.109 0.000) 0.109 1.514 ( 0.000 0.365 0.000) 0.365 1.514 ( 0.000 -7.067 0.000) 7.067 1.557 ( 0.000 3.685 0.000) 3.685 1.558 ( 0.000 -6.556 0.000) 6.556 1.580 ( 0.000 -2.391 0.000) 2.391 1.661 ( 0.000 -1.354 0.000) 1.354 1.661 ( 0.000 1.324 0.000) 1.324 1.719 ( 0.000 0.437 0.000) 0.437 1.786 ( 0.000 1.559 0.000) 1.559 1.805 ( 0.000 3.234 0.000) 3.234 1.815 ( 0.000 -2.679 0.000) 2.679 1.868 ( 0.000 -0.703 0.000) 0.703 1.914 ( 0.000 -1.942 0.000) 1.942 1.967 ( 0.000 0.832 0.000) 0.832 1.977 ( 0.000 0.338 0.000) 0.338 2.030 ( 0.000 -0.289 0.000) 0.289 2.065 ( 0.000 -3.149 0.000) 3.149 2.115 ( 0.000 0.098 0.000) 0.098 2.130 ( 0.000 1.643 0.000) 1.643 2.142 ( 0.000 2.336 0.000) 2.336 2.198 ( 0.000 -1.439 0.000) 1.439 2.204 ( 0.000 -3.235 0.000) 3.235 2.274 ( 0.000 1.850 0.000) 1.850 2.310 ( 0.000 1.099 0.000) 1.099 2.339 ( 0.000 -1.230 0.000) 1.230 2.344 ( 0.000 4.344 0.000) 4.344 2.410 ( 0.000 1.160 0.000) 1.160 2.446 ( 0.000 -2.492 0.000) 2.492 2.463 ( 0.000 1.780 0.000) 1.780 2.512 ( 0.000 -1.722 0.000) 1.722 2.568 ( 0.000 1.445 0.000) 1.445 2.606 ( 0.000 -0.072 0.000) 0.072 2.626 ( 0.000 -0.099 0.000) 0.099 2.629 ( 0.000 -0.022 0.000) 0.022 2.635 ( 0.000 0.726 0.000) 0.726 2.665 ( 0.000 0.212 0.000) 0.212 2.667 ( 0.000 -0.847 0.000) 0.847 2.701 ( 0.000 0.301 0.000) 0.301 2.724 ( 0.000 -4.012 0.000) 4.012 2.739 ( 0.000 0.686 0.000) 0.686 2.757 ( 0.000 0.489 0.000) 0.489 2.792 ( 0.000 1.156 0.000) 1.156 2.827 ( 0.000 3.462 0.000) 3.462 3.037 ( 0.000 0.986 0.000) 0.986 3.062 ( 0.000 -0.352 0.000) 0.352 3.103 ( 0.000 0.624 0.000) 0.624 3.136 ( 0.000 -0.555 0.000) 0.555 3.275 ( 0.000 2.064 0.000) 2.064 3.371 ( 0.000 0.882 0.000) 0.882 3.385 ( 0.000 4.114 0.000) 4.114 3.420 ( 0.000 0.168 0.000) 0.168 3.436 ( 0.000 -1.179 0.000) 1.179 3.483 ( 0.000 -0.547 0.000) 0.547 3.514 ( 0.000 1.619 0.000) 1.619 3.543 ( 0.000 1.660 0.000) 1.660 3.630 ( 0.000 -1.113 0.000) 1.113 3.658 ( 0.000 0.793 0.000) 0.793 3.692 ( 0.000 -2.285 0.000) 2.285 3.697 ( 0.000 -1.249 0.000) 1.249 3.817 ( 0.000 3.031 0.000) 3.031 3.853 ( 0.000 -5.613 0.000) 5.613 3.888 ( 0.000 1.120 0.000) 1.120 3.992 ( 0.000 1.620 0.000) 1.620 4.038 ( 0.000 -0.905 0.000) 0.905 4.087 ( 0.000 -0.214 0.000) 0.214 4.094 ( 0.000 -0.182 0.000) 0.182 4.141 ( 0.000 -0.623 0.000) 0.623 4.175 ( 0.000 -0.123 0.000) 0.123 4.245 ( 0.000 1.008 0.000) 1.008 4.282 ( 0.000 -0.491 0.000) 0.491 4.335 ( 0.000 -1.260 0.000) 1.260 4.354 ( 0.000 -3.324 0.000) 3.324 4.424 ( 0.000 -3.776 0.000) 3.776 4.732 ( 0.000 0.969 0.000) 0.969 4.898 ( 0.000 0.701 0.000) 0.701 4.987 ( 0.000 3.871 0.000) 3.871 5.110 ( 0.000 3.478 0.000) 3.478 5.211 ( 0.000 5.931 0.000) 5.931 5.309 ( 0.000 -0.288 0.000) 0.288 5.498 ( 0.000 3.198 0.000) 3.198 5.698 ( 0.000 -5.023 0.000) 5.023 5.883 ( 0.000 1.180 0.000) 1.180 5.989 ( 0.000 -4.417 0.000) 4.417 6.224 ( 0.000 1.779 0.000) 1.779 6.418 ( 0.000 4.603 0.000) 4.603 6.434 ( 0.000 -1.357 0.000) 1.357 6.539 ( 0.000 -0.239 0.000) 0.239 6.847 ( 0.000 0.968 0.000) 0.968 6.978 ( 0.000 -1.856 0.000) 1.856 7.106 ( 0.000 -0.893 0.000) 0.893 7.137 ( 0.000 1.807 0.000) 1.807 7.147 ( 0.000 0.649 0.000) 0.649 7.172 ( 0.000 0.779 0.000) 0.779 7.415 ( 0.000 -4.258 0.000) 4.258 7.515 ( 0.000 0.763 0.000) 0.763 7.542 ( 0.000 -2.597 0.000) 2.597 7.573 ( 0.000 -0.727 0.000) 0.727 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 8.163 7.547 3.228) 11.576 0.420 ( 8.797 9.726 2.759) 13.401 0.596 ( 8.062 4.220 0.833) 9.138 0.763 ( -5.050 8.290 -1.678) 9.851 0.814 ( -4.751 2.825 -4.038) 6.845 0.876 ( 0.109 -0.004 3.243) 3.245 0.907 ( -4.941 3.058 0.794) 5.865 0.977 ( 2.639 1.216 0.132) 2.909 0.992 ( -1.286 1.743 -2.217) 3.100 1.031 ( -2.876 -0.001 1.300) 3.157 1.070 ( -1.198 -1.256 -0.867) 1.940 1.084 ( -1.031 0.762 0.937) 1.587 1.171 ( 0.144 2.828 -4.203) 5.068 1.187 ( -1.367 -0.305 3.649) 3.908 1.271 ( -0.697 0.695 2.101) 2.320 1.280 ( -1.212 0.015 -0.926) 1.525 1.299 ( 2.217 -3.020 0.117) 3.748 1.317 ( -0.207 -4.192 -1.955) 4.630 1.335 ( -2.187 -1.054 0.358) 2.454 1.366 ( 2.390 1.365 1.365) 3.072 1.393 ( 0.384 -0.734 -1.056) 1.342 1.398 ( -0.705 -0.254 0.595) 0.956 1.466 ( 1.225 0.241 -0.488) 1.340 1.487 ( -2.100 -4.048 -0.396) 4.578 1.545 ( 0.980 -2.941 2.037) 3.709 1.554 ( 1.568 -0.631 2.471) 2.994 1.567 ( 0.716 2.564 0.299) 2.679 1.589 ( -1.692 -3.061 0.908) 3.614 1.644 ( 0.362 -2.492 0.590) 2.587 1.685 ( 1.921 -1.964 -1.435) 3.100 1.738 ( 2.608 0.979 -0.995) 2.958 1.771 ( -1.725 1.846 2.192) 3.345 1.806 ( 1.221 -1.758 -2.735) 3.473 1.846 ( 0.446 0.227 -0.026) 0.501 1.879 ( -1.833 0.029 -1.900) 2.640 1.903 ( -1.880 -3.647 -1.503) 4.370 1.947 ( 2.445 1.498 0.367) 2.890 1.986 ( -1.329 -4.011 -1.702) 4.555 2.015 ( 1.445 0.555 -0.517) 1.632 2.077 ( 0.479 -0.939 -0.541) 1.185 2.106 ( 0.672 -0.679 -1.394) 1.690 2.139 ( -2.027 2.592 -0.130) 3.293 2.141 ( 0.995 -1.808 1.611) 2.618 2.180 ( -0.296 2.974 1.568) 3.375 2.209 ( -1.352 1.597 2.256) 3.077 2.260 ( -0.147 -0.391 0.618) 0.746 2.306 ( -1.936 2.596 -0.217) 3.246 2.313 ( 0.177 -0.192 -2.371) 2.385 2.349 ( -0.101 0.683 2.309) 2.410 2.390 ( 0.096 2.606 -1.616) 3.068 2.452 ( -0.079 -1.500 0.202) 1.516 2.481 ( 0.830 1.491 -0.280) 1.729 2.531 ( 0.087 -1.630 1.328) 2.105 2.549 ( -2.325 0.268 -0.961) 2.530 2.565 ( -1.570 0.284 0.080) 1.598 2.589 ( -1.095 0.659 -0.046) 1.278 2.600 ( -1.157 0.980 -0.383) 1.563 2.655 ( 1.030 -0.266 0.002) 1.064 2.662 ( -1.163 -1.549 0.542) 2.012 2.700 ( 0.132 0.717 1.620) 1.776 2.707 ( 0.461 -0.357 0.404) 0.709 2.725 ( -0.335 -1.176 -0.296) 1.258 2.749 ( 0.793 -2.341 -1.245) 2.768 2.757 ( 0.823 0.549 0.641) 1.179 2.779 ( 0.054 3.823 -1.107) 3.981 2.854 ( 1.878 1.992 -0.390) 2.765 3.039 ( -0.547 0.659 -0.839) 1.199 3.065 ( 1.212 0.152 0.543) 1.336 3.103 ( -0.040 0.249 0.179) 0.310 3.134 ( -0.248 -0.297 0.185) 0.429 3.279 ( 0.400 1.448 0.217) 1.518 3.325 ( -0.078 3.461 -0.187) 3.466 3.360 ( -1.859 1.421 -0.187) 2.348 3.444 ( 0.825 1.477 1.510) 2.268 3.481 ( 0.600 -0.282 2.732) 2.812 3.506 ( 2.478 2.859 -0.724) 3.852 3.535 ( 1.399 0.807 -0.350) 1.652 3.552 ( 2.171 0.640 -1.100) 2.517 3.625 ( -0.812 -0.862 1.690) 2.064 3.645 ( 0.318 -0.137 -2.348) 2.374 3.704 ( 0.462 -1.381 -0.044) 1.457 3.713 ( -0.006 -1.667 -0.298) 1.694 3.782 ( -3.541 -1.710 -2.186) 4.499 3.835 ( 0.689 0.966 0.398) 1.251 3.880 ( -1.504 0.012 -2.228) 2.688 3.996 ( 0.158 -0.475 1.436) 1.520 4.049 ( 0.199 -1.230 2.016) 2.369 4.078 ( 0.657 0.199 -1.862) 1.984 4.123 ( 0.368 -0.061 1.401) 1.450 4.134 ( -1.147 0.339 -0.150) 1.205 4.147 ( -1.075 -1.343 0.014) 1.720 4.237 ( -0.271 1.476 -0.019) 1.501 4.272 ( 0.167 -1.373 -1.089) 1.761 4.300 ( -0.292 -1.215 1.337) 1.830 4.369 ( 0.585 -2.070 -0.701) 2.262 4.524 ( 2.326 -8.790 0.884) 9.135 4.730 ( 0.422 -1.180 1.369) 1.856 4.912 ( 0.724 -0.515 1.700) 1.918 5.056 ( 4.249 4.840 3.448) 7.305 5.112 ( 0.313 4.133 -0.177) 4.149 5.196 ( -0.570 5.112 -2.798) 5.855 5.313 ( 0.210 0.316 -0.263) 0.462 5.456 ( -2.953 3.922 -1.743) 5.210 5.677 ( -1.307 -5.151 -1.311) 5.474 5.871 ( 1.944 4.107 -1.751) 4.869 6.043 ( -3.042 0.477 7.066) 7.707 6.206 ( -0.333 1.567 -1.319) 2.076 6.341 ( -3.797 3.590 1.419) 5.415 6.432 ( -1.614 1.472 0.988) 2.397 6.510 ( 1.648 -1.049 -3.896) 4.358 6.824 ( 2.093 0.953 -1.392) 2.688 6.961 ( -2.591 -1.633 1.463) 3.394 7.136 ( -0.307 1.079 0.786) 1.370 7.139 ( 1.526 -1.541 -2.773) 3.520 7.164 ( 1.570 0.002 -1.539) 2.198 7.196 ( -0.442 -2.837 4.670) 5.482 7.441 ( 1.357 -4.447 -0.374) 4.664 7.517 ( -0.678 -1.458 -0.489) 1.681 7.549 ( 1.760 -1.240 -1.830) 2.825 7.571 ( 0.026 -0.265 -0.091) 0.281 ======================= Grid point 7 (6/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 0.424 0.000) 0.424 0.573 ( 0.000 6.803 0.000) 6.803 0.595 ( -0.000 3.931 -0.000) 3.931 0.649 ( 0.000 5.717 0.000) 5.717 0.772 ( 0.000 4.609 0.000) 4.609 0.808 ( 0.000 1.570 -0.000) 1.570 0.933 ( 0.000 1.679 0.000) 1.679 0.977 ( 0.000 -2.288 0.000) 2.288 0.996 ( -0.000 0.739 0.000) 0.739 1.053 ( -0.000 -0.744 -0.000) 0.744 1.054 ( 0.000 2.639 0.000) 2.639 1.089 ( 0.000 -0.400 0.000) 0.400 1.148 ( 0.000 2.369 -0.000) 2.369 1.185 ( 0.000 0.212 0.000) 0.212 1.248 ( 0.000 -0.205 -0.000) 0.205 1.261 ( 0.000 2.732 0.000) 2.732 1.280 ( 0.000 -2.679 -0.000) 2.679 1.311 ( 0.000 -2.415 0.000) 2.415 1.337 ( 0.000 -2.487 0.000) 2.487 1.382 ( 0.000 4.305 0.000) 4.305 1.399 ( -0.000 0.848 -0.000) 0.848 1.418 ( 0.000 0.349 0.000) 0.349 1.450 ( 0.000 -1.741 0.000) 1.741 1.488 ( 0.000 -0.515 0.000) 0.515 1.516 ( 0.000 -0.935 0.000) 0.935 1.572 ( 0.000 1.843 0.000) 1.843 1.582 ( 0.000 -4.371 -0.000) 4.371 1.606 ( 0.000 -2.103 0.000) 2.103 1.665 ( 0.000 -0.881 0.000) 0.881 1.706 ( 0.000 -1.011 -0.000) 1.011 1.750 ( 0.000 -0.933 0.000) 0.933 1.784 ( -0.000 -4.460 -0.000) 4.460 1.787 ( 0.000 2.334 0.000) 2.334 1.845 ( 0.000 -4.919 -0.000) 4.919 1.848 ( -0.000 2.097 0.000) 2.097 1.865 ( 0.000 -3.010 0.000) 3.010 1.958 ( 0.000 -1.746 -0.000) 1.746 1.979 ( 0.000 0.884 0.000) 0.884 2.026 ( 0.000 0.511 0.000) 0.511 2.054 ( 0.000 0.128 0.000) 0.128 2.130 ( 0.000 2.563 0.000) 2.563 2.133 ( 0.000 -1.413 -0.000) 1.413 2.154 ( 0.000 -4.910 0.000) 4.910 2.206 ( 0.000 2.598 -0.000) 2.598 2.215 ( 0.000 0.218 -0.000) 0.218 2.260 ( 0.000 5.518 0.000) 5.518 2.281 ( 0.000 0.022 0.000) 0.022 2.289 ( 0.000 2.342 0.000) 2.342 2.339 ( 0.000 2.764 0.000) 2.764 2.407 ( 0.000 -0.055 -0.000) 0.055 2.456 ( 0.000 -0.878 0.000) 0.878 2.487 ( 0.000 1.452 -0.000) 1.452 2.508 ( -0.000 0.418 0.000) 0.418 2.512 ( 0.000 1.158 -0.000) 1.158 2.566 ( 0.000 -0.770 -0.000) 0.770 2.572 ( 0.000 0.290 0.000) 0.290 2.602 ( 0.000 -1.936 0.000) 1.936 2.649 ( -0.000 -0.883 0.000) 0.883 2.669 ( 0.000 -0.420 0.000) 0.420 2.689 ( 0.000 -0.387 0.000) 0.387 2.713 ( 0.000 0.204 0.000) 0.204 2.723 ( 0.000 1.706 -0.000) 1.706 2.761 ( 0.000 -0.818 -0.000) 0.818 2.762 ( 0.000 -1.936 0.000) 1.936 2.781 ( 0.000 3.486 0.000) 3.486 2.871 ( 0.000 1.967 0.000) 1.967 3.027 ( 0.000 0.805 0.000) 0.805 3.085 ( 0.000 0.137 0.000) 0.137 3.105 ( 0.000 -0.466 0.000) 0.466 3.131 ( 0.000 -0.546 -0.000) 0.546 3.286 ( 0.000 0.860 0.000) 0.860 3.333 ( 0.000 3.001 0.000) 3.001 3.340 ( 0.000 1.187 0.000) 1.187 3.450 ( 0.000 1.177 0.000) 1.177 3.511 ( 0.000 3.490 0.000) 3.490 3.523 ( 0.000 3.066 0.000) 3.066 3.563 ( 0.000 -3.787 -0.000) 3.787 3.573 ( 0.000 1.545 0.000) 1.545 3.626 ( 0.000 -0.921 0.000) 0.921 3.652 ( 0.000 0.007 -0.000) 0.007 3.665 ( 0.000 -0.680 0.000) 0.680 3.714 ( 0.000 -1.092 0.000) 1.092 3.753 ( 0.000 -0.184 -0.000) 0.184 3.839 ( 0.000 0.497 0.000) 0.497 3.850 ( 0.000 0.708 0.000) 0.708 4.004 ( 0.000 -1.513 0.000) 1.513 4.058 ( 0.000 -1.751 -0.000) 1.751 4.083 ( 0.000 0.789 0.000) 0.789 4.103 ( 0.000 -0.829 -0.000) 0.829 4.139 ( 0.000 0.811 -0.000) 0.811 4.140 ( 0.000 -1.005 0.000) 1.005 4.236 ( 0.000 1.772 0.000) 1.772 4.282 ( 0.000 -2.576 0.000) 2.576 4.297 ( 0.000 -2.048 0.000) 2.048 4.373 ( 0.000 -2.033 0.000) 2.033 4.533 ( 0.000 -6.948 0.000) 6.948 4.746 ( 0.000 -3.376 0.000) 3.376 4.930 ( 0.000 -1.374 0.000) 1.374 5.104 ( 0.000 3.141 0.000) 3.141 5.133 ( 0.000 7.407 -0.000) 7.407 5.175 ( 0.000 4.049 0.000) 4.049 5.313 ( 0.000 0.807 0.000) 0.807 5.412 ( 0.000 5.136 0.000) 5.136 5.656 ( 0.000 -4.849 0.000) 4.849 5.922 ( 0.000 6.236 -0.000) 6.236 5.970 ( -0.000 5.294 0.000) 5.294 6.211 ( 0.000 0.655 0.000) 0.655 6.326 ( 0.000 2.267 0.000) 2.267 6.411 ( 0.000 0.514 0.000) 0.514 6.525 ( 0.000 -5.037 0.000) 5.037 6.858 ( 0.000 -0.063 -0.000) 0.063 6.928 ( 0.000 -1.410 0.000) 1.410 7.135 ( 0.000 1.005 0.000) 1.005 7.146 ( 0.000 -1.639 -0.000) 1.639 7.176 ( 0.000 1.026 -0.000) 1.026 7.200 ( 0.000 -4.013 0.000) 4.013 7.452 ( 0.000 -3.794 -0.000) 3.794 7.503 ( 0.000 -1.421 0.000) 1.421 7.563 ( 0.000 -0.903 0.000) 0.903 7.572 ( 0.000 -0.125 0.000) 0.125 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 10.432 0.000) 10.432 0.608 ( 0.000 13.113 0.000) 13.113 0.614 ( 0.000 3.382 0.000) 3.382 0.846 ( 0.000 -1.783 0.000) 1.783 0.897 ( 0.000 -1.752 0.000) 1.752 0.962 ( 0.000 3.207 0.000) 3.207 0.980 ( 0.000 -4.587 0.000) 4.587 1.039 ( 0.000 0.367 0.000) 0.367 1.085 ( 0.000 6.041 0.000) 6.041 1.108 ( 0.000 1.593 0.000) 1.593 1.133 ( 0.000 0.672 0.000) 0.672 1.134 ( 0.000 4.983 0.000) 4.983 1.186 ( 0.000 5.180 0.000) 5.180 1.205 ( 0.000 1.302 0.000) 1.302 1.206 ( 0.000 -1.318 0.000) 1.318 1.240 ( 0.000 3.091 0.000) 3.091 1.268 ( 0.000 -4.218 0.000) 4.218 1.298 ( 0.000 0.426 0.000) 0.426 1.303 ( 0.000 -3.702 0.000) 3.702 1.333 ( 0.000 -2.081 0.000) 2.081 1.353 ( 0.000 -0.753 0.000) 0.753 1.383 ( 0.000 -0.339 0.000) 0.339 1.395 ( 0.000 -7.506 0.000) 7.506 1.413 ( 0.000 -2.146 0.000) 2.146 1.441 ( 0.000 -0.940 0.000) 0.940 1.550 ( 0.000 2.224 0.000) 2.224 1.572 ( 0.000 -0.085 0.000) 0.085 1.630 ( 0.000 -1.546 0.000) 1.546 1.641 ( 0.000 2.915 0.000) 2.915 1.646 ( 0.000 0.404 0.000) 0.404 1.718 ( 0.000 -0.530 0.000) 0.530 1.752 ( 0.000 0.896 0.000) 0.896 1.763 ( 0.000 -5.427 0.000) 5.427 1.790 ( 0.000 -2.562 0.000) 2.562 1.827 ( 0.000 -1.316 0.000) 1.316 1.924 ( 0.000 0.425 0.000) 0.425 1.940 ( 0.000 -4.617 0.000) 4.617 2.014 ( 0.000 1.611 0.000) 1.611 2.026 ( 0.000 0.808 0.000) 0.808 2.045 ( 0.000 4.037 0.000) 4.037 2.103 ( 0.000 -3.729 0.000) 3.729 2.135 ( 0.000 -1.728 0.000) 1.728 2.142 ( 0.000 -0.882 0.000) 0.882 2.191 ( 0.000 2.887 0.000) 2.887 2.217 ( 0.000 -0.304 0.000) 0.304 2.308 ( 0.000 -1.587 0.000) 1.587 2.332 ( 0.000 1.069 0.000) 1.069 2.342 ( 0.000 4.284 0.000) 4.284 2.401 ( 0.000 -2.212 0.000) 2.212 2.419 ( 0.000 1.651 0.000) 1.651 2.462 ( 0.000 -0.326 0.000) 0.326 2.467 ( 0.000 3.474 0.000) 3.474 2.508 ( 0.000 1.323 0.000) 1.323 2.577 ( 0.000 -0.248 0.000) 0.248 2.589 ( 0.000 -1.584 0.000) 1.584 2.606 ( 0.000 -1.519 0.000) 1.519 2.620 ( 0.000 -0.064 0.000) 0.064 2.623 ( 0.000 -1.916 0.000) 1.916 2.650 ( 0.000 0.353 0.000) 0.353 2.660 ( 0.000 0.515 0.000) 0.515 2.676 ( 0.000 -0.213 0.000) 0.213 2.694 ( 0.000 -1.895 0.000) 1.895 2.755 ( 0.000 1.236 0.000) 1.236 2.760 ( 0.000 0.654 0.000) 0.654 2.849 ( 0.000 1.960 0.000) 1.960 2.893 ( 0.000 1.338 0.000) 1.338 3.049 ( 0.000 0.151 0.000) 0.151 3.054 ( 0.000 -0.290 0.000) 0.290 3.106 ( 0.000 -0.285 0.000) 0.285 3.115 ( 0.000 -1.088 0.000) 1.088 3.341 ( 0.000 3.631 0.000) 3.631 3.395 ( 0.000 1.871 0.000) 1.871 3.416 ( 0.000 -0.334 0.000) 0.334 3.444 ( 0.000 1.513 0.000) 1.513 3.457 ( 0.000 -0.038 0.000) 0.038 3.468 ( 0.000 1.253 0.000) 1.253 3.539 ( 0.000 0.897 0.000) 0.897 3.576 ( 0.000 1.058 0.000) 1.058 3.622 ( 0.000 -0.032 0.000) 0.032 3.647 ( 0.000 -2.195 0.000) 2.195 3.655 ( 0.000 -0.862 0.000) 0.862 3.716 ( 0.000 2.884 0.000) 2.884 3.743 ( 0.000 -3.947 0.000) 3.947 3.856 ( 0.000 -0.483 0.000) 0.483 3.913 ( 0.000 2.045 0.000) 2.045 4.006 ( 0.000 -1.791 0.000) 1.791 4.031 ( 0.000 1.933 0.000) 1.933 4.085 ( 0.000 -0.716 0.000) 0.716 4.089 ( 0.000 0.595 0.000) 0.595 4.127 ( 0.000 0.031 0.000) 0.031 4.161 ( 0.000 -1.557 0.000) 1.557 4.254 ( 0.000 -5.124 0.000) 5.124 4.264 ( 0.000 0.982 0.000) 0.982 4.278 ( 0.000 -0.083 0.000) 0.083 4.308 ( 0.000 -1.185 0.000) 1.185 4.351 ( 0.000 -3.128 0.000) 3.128 4.777 ( 0.000 3.214 0.000) 3.214 4.898 ( 0.000 -0.974 0.000) 0.974 5.089 ( 0.000 5.523 0.000) 5.523 5.199 ( 0.000 4.434 0.000) 4.434 5.295 ( 0.000 -0.736 0.000) 0.736 5.312 ( 0.000 0.557 0.000) 0.557 5.574 ( 0.000 3.236 0.000) 3.236 5.589 ( 0.000 -2.475 0.000) 2.475 5.901 ( 0.000 0.348 0.000) 0.348 5.933 ( 0.000 -1.605 0.000) 1.605 6.260 ( 0.000 2.024 0.000) 2.024 6.386 ( 0.000 -3.122 0.000) 3.122 6.500 ( 0.000 2.835 0.000) 2.835 6.538 ( 0.000 0.105 0.000) 0.105 6.872 ( 0.000 1.311 0.000) 1.311 6.935 ( 0.000 -1.928 0.000) 1.928 7.099 ( 0.000 0.408 0.000) 0.408 7.157 ( 0.000 0.195 0.000) 0.195 7.173 ( 0.000 0.572 0.000) 0.572 7.182 ( 0.000 0.109 0.000) 0.109 7.340 ( 0.000 -1.414 0.000) 1.414 7.466 ( 0.000 -4.302 0.000) 4.302 7.529 ( 0.000 0.646 0.000) 0.646 7.558 ( 0.000 -0.709 0.000) 0.709 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 2.461 6.917 1.752) 7.548 0.606 ( 0.106 5.115 4.463) 6.790 0.682 ( 4.989 7.809 -2.011) 9.482 0.837 ( -0.660 -1.832 0.242) 1.962 0.865 ( -5.601 3.046 -4.816) 7.991 0.912 ( 0.373 -1.771 0.832) 1.992 0.955 ( -3.058 1.593 -0.229) 3.456 1.015 ( -0.817 -1.543 -0.569) 1.836 1.025 ( -4.807 3.239 0.211) 5.801 1.068 ( -1.418 3.800 1.187) 4.226 1.110 ( -3.126 3.938 -0.005) 5.028 1.120 ( -0.157 1.319 0.198) 1.343 1.174 ( -1.573 -2.459 -3.245) 4.365 1.199 ( 0.441 -1.781 1.603) 2.436 1.218 ( -0.104 1.428 -0.623) 1.561 1.256 ( -0.304 0.152 -0.775) 0.846 1.286 ( -1.390 -1.236 -1.225) 2.227 1.294 ( 2.052 0.723 -0.424) 2.216 1.335 ( 0.872 3.003 -0.572) 3.179 1.349 ( 1.503 -2.397 2.137) 3.546 1.365 ( 2.184 -2.702 -0.738) 3.551 1.390 ( 1.939 -0.942 0.896) 2.335 1.426 ( 2.110 -0.742 3.142) 3.857 1.455 ( 3.278 -2.778 2.623) 5.034 1.500 ( 3.573 -2.109 1.968) 4.592 1.530 ( -2.614 -1.134 -0.236) 2.859 1.559 ( -0.802 1.937 0.386) 2.132 1.588 ( -2.580 -1.551 0.853) 3.129 1.632 ( -0.438 2.080 -0.490) 2.181 1.649 ( 0.594 -1.700 -1.465) 2.321 1.730 ( 0.972 -1.259 -1.114) 1.942 1.748 ( -0.094 0.748 -0.875) 1.155 1.787 ( 1.275 -1.857 0.554) 2.319 1.802 ( 0.352 -2.209 -0.142) 2.241 1.842 ( -1.590 -1.594 -0.175) 2.258 1.906 ( -2.428 0.087 0.181) 2.436 1.948 ( 4.388 -0.250 -1.963) 4.814 1.998 ( -1.695 0.289 2.073) 2.694 2.015 ( 1.220 -0.203 -1.949) 2.308 2.059 ( 1.341 -0.199 0.461) 1.431 2.076 ( -0.798 0.879 -0.035) 1.188 2.122 ( -1.446 -0.544 -0.794) 1.737 2.153 ( 1.564 -0.466 -2.156) 2.704 2.212 ( -1.478 -1.119 1.376) 2.309 2.249 ( -1.519 -0.553 -0.003) 1.616 2.275 ( -1.103 2.728 1.579) 3.340 2.312 ( -0.600 1.049 -0.544) 1.325 2.356 ( 3.762 2.229 1.431) 4.601 2.393 ( -0.559 2.307 -0.605) 2.450 2.410 ( -0.916 -2.368 0.145) 2.544 2.464 ( 0.084 2.642 -1.536) 3.058 2.488 ( 1.244 0.669 -1.931) 2.392 2.511 ( 0.092 -0.697 0.211) 0.734 2.549 ( -1.484 -0.320 -0.549) 1.614 2.558 ( -2.355 -0.588 -0.577) 2.495 2.576 ( -1.415 -0.452 1.269) 1.954 2.600 ( -1.306 -1.926 0.827) 2.470 2.625 ( -0.463 -0.851 -0.297) 1.013 2.653 ( 0.431 0.766 -0.205) 0.902 2.688 ( -0.744 -1.266 1.451) 2.064 2.699 ( 2.327 0.131 0.962) 2.522 2.708 ( 1.190 -0.553 -0.649) 1.464 2.745 ( 0.131 1.033 0.019) 1.042 2.769 ( 0.001 0.142 -0.058) 0.154 2.844 ( -0.198 2.227 -0.352) 2.263 2.900 ( 0.800 1.082 -0.501) 1.436 3.050 ( -0.128 0.367 -0.641) 0.749 3.063 ( 0.952 -0.241 0.450) 1.080 3.102 ( -0.089 -0.272 -0.151) 0.324 3.121 ( -0.093 -0.893 0.571) 1.065 3.334 ( -0.849 3.437 0.940) 3.663 3.380 ( 0.306 1.875 0.141) 1.905 3.399 ( -0.957 2.474 0.287) 2.668 3.440 ( -0.813 -1.293 -0.051) 1.528 3.497 ( 1.708 1.207 0.808) 2.242 3.523 ( 3.726 0.346 0.425) 3.766 3.549 ( 1.604 0.084 -0.173) 1.616 3.578 ( 0.351 0.916 0.172) 0.996 3.621 ( -0.500 0.045 0.849) 0.986 3.651 ( 0.725 -1.828 0.028) 1.967 3.674 ( 1.055 -1.514 -0.363) 1.881 3.706 ( -0.598 0.393 -2.005) 2.129 3.726 ( -0.698 0.389 -0.745) 1.092 3.858 ( 0.162 -0.883 -0.574) 1.065 3.896 ( -1.150 2.471 -0.747) 2.826 4.007 ( -1.250 -0.199 1.295) 1.812 4.012 ( -0.526 -0.768 0.019) 0.931 4.080 ( 0.374 -0.433 -0.927) 1.089 4.113 ( -1.379 -0.676 -0.571) 1.638 4.125 ( 0.008 -1.167 1.313) 1.757 4.136 ( 0.562 0.792 0.315) 1.020 4.251 ( -0.236 -0.938 -0.426) 1.057 4.262 ( -0.099 0.886 -0.240) 0.923 4.279 ( -0.418 -0.627 -0.030) 0.754 4.309 ( 0.386 -3.171 0.159) 3.199 4.373 ( 1.243 -5.259 0.189) 5.407 4.741 ( -2.598 2.171 0.770) 3.473 4.885 ( -1.399 -2.454 1.565) 3.229 5.146 ( 2.540 3.822 2.413) 5.184 5.217 ( 2.052 4.313 -0.133) 4.778 5.271 ( -1.370 1.390 -0.782) 2.103 5.332 ( 1.960 1.224 -0.736) 2.425 5.551 ( -0.645 4.271 -2.160) 4.830 5.603 ( 0.974 -1.082 -1.906) 2.399 5.934 ( 4.083 1.848 -0.506) 4.510 6.008 ( 4.066 -2.531 5.209) 7.077 6.247 ( -1.315 2.279 -0.589) 2.697 6.376 ( -2.771 -1.910 2.397) 4.132 6.433 ( -2.827 1.222 -0.111) 3.082 6.501 ( -4.193 -0.678 -3.263) 5.356 6.848 ( -0.569 1.332 -0.320) 1.484 6.919 ( -2.031 -2.099 0.992) 3.085 7.098 ( -0.023 -0.248 0.279) 0.374 7.151 ( -0.427 -0.346 -0.724) 0.909 7.174 ( 1.022 0.659 -1.377) 1.837 7.194 ( -0.200 0.398 2.273) 2.316 7.364 ( 2.032 -1.636 -0.977) 2.786 7.460 ( -0.017 -3.505 -1.226) 3.713 7.542 ( 1.055 0.187 -0.015) 1.071 7.562 ( 0.265 -0.564 0.123) 0.635 ======================= Grid point 12 (9/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 2.516 0.000) 2.516 0.651 ( 0.000 1.785 0.000) 1.785 0.717 ( -0.000 6.893 -0.000) 6.893 0.770 ( 0.000 3.745 0.000) 3.745 0.857 ( -0.000 -0.183 0.000) 0.183 0.898 ( 0.000 3.659 -0.000) 3.659 0.925 ( -0.000 2.501 -0.000) 2.501 0.947 ( 0.000 -0.126 0.000) 0.126 1.017 ( 0.000 0.158 0.000) 0.158 1.063 ( 0.000 2.332 -0.000) 2.332 1.093 ( 0.000 0.332 -0.000) 0.332 1.101 ( 0.000 1.049 -0.000) 1.049 1.156 ( 0.000 -0.611 -0.000) 0.611 1.210 ( 0.000 -1.573 0.000) 1.573 1.216 ( 0.000 -0.355 -0.000) 0.355 1.219 ( 0.000 -2.678 0.000) 2.678 1.284 ( 0.000 0.624 -0.000) 0.624 1.313 ( 0.000 0.730 -0.000) 0.730 1.321 ( 0.000 2.787 0.000) 2.787 1.374 ( 0.000 -1.995 -0.000) 1.995 1.408 ( -0.000 0.393 -0.000) 0.393 1.410 ( 0.000 -2.799 0.000) 2.799 1.458 ( 0.000 -1.099 0.000) 1.099 1.489 ( 0.000 -3.806 -0.000) 3.806 1.515 ( 0.000 0.438 0.000) 0.438 1.541 ( 0.000 4.819 -0.000) 4.819 1.553 ( 0.000 -3.091 0.000) 3.091 1.596 ( 0.000 1.992 -0.000) 1.992 1.622 ( 0.000 -1.495 0.000) 1.495 1.655 ( 0.000 -4.719 -0.000) 4.719 1.719 ( 0.000 -1.317 -0.000) 1.317 1.725 ( 0.000 -0.494 0.000) 0.494 1.767 ( 0.000 -0.408 -0.000) 0.408 1.829 ( -0.000 -0.428 0.000) 0.428 1.832 ( 0.000 0.167 -0.000) 0.167 1.879 ( 0.000 1.266 0.000) 1.266 1.987 ( 0.000 1.741 -0.000) 1.741 2.011 ( 0.000 1.547 0.000) 1.547 2.040 ( -0.000 0.057 0.000) 0.057 2.047 ( 0.000 -2.352 -0.000) 2.352 2.075 ( 0.000 3.048 -0.000) 3.048 2.106 ( 0.000 -1.270 0.000) 1.270 2.161 ( 0.000 0.496 0.000) 0.496 2.172 ( -0.000 -1.907 -0.000) 1.907 2.233 ( 0.000 -4.502 0.000) 4.502 2.287 ( 0.000 -2.174 -0.000) 2.174 2.302 ( 0.000 4.955 0.000) 4.955 2.384 ( 0.000 4.277 0.000) 4.277 2.396 ( 0.000 0.944 0.000) 0.944 2.413 ( 0.000 1.108 0.000) 1.108 2.476 ( -0.000 1.529 -0.000) 1.529 2.488 ( 0.000 -2.390 -0.000) 2.390 2.498 ( 0.000 -1.348 -0.000) 1.348 2.528 ( 0.000 0.948 0.000) 0.948 2.538 ( 0.000 0.142 0.000) 0.142 2.549 ( -0.000 -1.717 0.000) 1.717 2.589 ( 0.000 0.043 0.000) 0.043 2.637 ( 0.000 -2.387 0.000) 2.387 2.653 ( 0.000 1.877 0.000) 1.877 2.681 ( 0.000 -0.581 -0.000) 0.581 2.709 ( 0.000 -0.644 -0.000) 0.644 2.735 ( 0.000 0.187 -0.000) 0.187 2.756 ( 0.000 0.330 -0.000) 0.330 2.756 ( -0.000 -0.060 0.000) 0.060 2.841 ( 0.000 2.377 0.000) 2.377 2.908 ( 0.000 0.781 0.000) 0.781 3.045 ( 0.000 0.907 -0.000) 0.907 3.076 ( 0.000 -0.677 0.000) 0.677 3.102 ( 0.000 -0.014 0.000) 0.014 3.118 ( 0.000 -0.689 -0.000) 0.689 3.330 ( 0.000 3.211 0.000) 3.211 3.383 ( 0.000 2.668 0.000) 2.668 3.398 ( 0.000 2.947 0.000) 2.947 3.428 ( 0.000 -2.204 0.000) 2.204 3.520 ( 0.000 -0.422 -0.000) 0.422 3.541 ( 0.000 1.068 0.000) 1.068 3.586 ( 0.000 0.938 -0.000) 0.938 3.601 ( 0.000 -2.123 0.000) 2.123 3.626 ( 0.000 1.838 -0.000) 1.838 3.640 ( 0.000 -0.858 0.000) 0.858 3.662 ( 0.000 -1.305 -0.000) 1.305 3.712 ( 0.000 -2.778 0.000) 2.778 3.716 ( -0.000 4.128 -0.000) 4.128 3.853 ( 0.000 -0.862 -0.000) 0.862 3.881 ( 0.000 2.975 0.000) 2.975 3.990 ( 0.000 0.316 0.000) 0.316 4.014 ( 0.000 -2.536 0.000) 2.536 4.069 ( 0.000 -2.345 -0.000) 2.345 4.094 ( 0.000 0.722 0.000) 0.722 4.138 ( 0.000 -0.918 -0.000) 0.918 4.149 ( 0.000 1.775 0.000) 1.775 4.249 ( -0.000 0.144 0.000) 0.144 4.260 ( 0.000 -1.082 -0.000) 1.082 4.267 ( 0.000 0.765 -0.000) 0.765 4.315 ( 0.000 -3.511 0.000) 3.511 4.384 ( 0.000 -6.160 0.000) 6.160 4.718 ( 0.000 0.931 0.000) 0.931 4.876 ( 0.000 -3.999 0.000) 3.999 5.172 ( 0.000 2.886 -0.000) 2.886 5.225 ( 0.000 0.641 -0.000) 0.641 5.284 ( 0.000 6.101 0.000) 6.101 5.350 ( 0.000 2.196 0.000) 2.196 5.533 ( 0.000 5.394 -0.000) 5.394 5.606 ( 0.000 -0.183 0.000) 0.183 6.023 ( 0.000 2.768 -0.000) 2.768 6.038 ( -0.000 1.423 0.000) 1.423 6.230 ( 0.000 1.213 0.000) 1.213 6.348 ( 0.000 -1.880 0.000) 1.880 6.413 ( 0.000 -0.345 0.000) 0.345 6.421 ( 0.000 -2.826 -0.000) 2.826 6.851 ( 0.000 -0.207 -0.000) 0.207 6.893 ( -0.000 -1.724 0.000) 1.724 7.100 ( 0.000 -0.508 -0.000) 0.508 7.144 ( 0.000 -0.316 -0.000) 0.316 7.181 ( 0.000 0.395 -0.000) 0.395 7.199 ( 0.000 0.572 0.000) 0.572 7.382 ( 0.000 -1.640 -0.000) 1.640 7.456 ( 0.000 -2.832 0.000) 2.832 7.554 ( 0.000 -0.060 0.000) 0.060 7.565 ( 0.000 -0.424 -0.000) 0.424 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.000 -1.963 0.000) 1.963 0.651 ( 0.000 1.963 0.000) 1.963 0.835 ( 0.000 -2.828 0.000) 2.828 0.835 ( 0.000 2.828 0.000) 2.828 0.843 ( 0.000 -8.121 0.000) 8.121 0.843 ( 0.000 8.121 0.000) 8.121 1.033 ( 0.000 -4.620 0.000) 4.620 1.033 ( 0.000 4.620 0.000) 4.620 1.109 ( 0.000 -4.701 0.000) 4.701 1.109 ( 0.000 4.701 0.000) 4.701 1.145 ( 0.000 -1.373 0.000) 1.373 1.145 ( 0.000 1.373 0.000) 1.373 1.202 ( 0.000 -4.383 0.000) 4.383 1.202 ( 0.000 4.383 0.000) 4.383 1.251 ( 0.000 -2.773 0.000) 2.773 1.251 ( 0.000 2.773 0.000) 2.773 1.273 ( 0.000 -2.177 0.000) 2.177 1.273 ( 0.000 2.177 0.000) 2.177 1.290 ( 0.000 -0.452 0.000) 0.452 1.290 ( 0.000 0.452 0.000) 0.452 1.332 ( 0.000 -0.603 0.000) 0.603 1.332 ( 0.000 0.603 0.000) 0.603 1.411 ( 0.000 -1.291 0.000) 1.291 1.411 ( 0.000 1.291 0.000) 1.291 1.501 ( 0.000 -6.578 0.000) 6.578 1.501 ( 0.000 6.578 0.000) 6.578 1.608 ( 0.000 -0.315 0.000) 0.315 1.608 ( 0.000 0.315 0.000) 0.315 1.638 ( 0.000 -4.679 0.000) 4.679 1.638 ( 0.000 4.679 0.000) 4.679 1.733 ( 0.000 -1.290 0.000) 1.290 1.733 ( 0.000 1.290 0.000) 1.290 1.791 ( 0.000 -2.028 0.000) 2.028 1.791 ( 0.000 2.028 0.000) 2.028 1.807 ( 0.000 -7.789 0.000) 7.789 1.807 ( 0.000 7.789 0.000) 7.789 1.973 ( 0.000 -4.477 0.000) 4.477 1.973 ( 0.000 4.477 0.000) 4.477 2.066 ( 0.000 -1.436 0.000) 1.436 2.066 ( 0.000 1.436 0.000) 1.436 2.087 ( 0.000 -3.173 0.000) 3.173 2.087 ( 0.000 3.173 0.000) 3.173 2.172 ( 0.000 -3.615 0.000) 3.615 2.172 ( 0.000 3.615 0.000) 3.615 2.252 ( 0.000 -3.312 0.000) 3.312 2.252 ( 0.000 3.312 0.000) 3.312 2.349 ( 0.000 -0.661 0.000) 0.661 2.349 ( 0.000 0.661 0.000) 0.661 2.427 ( 0.000 -1.391 0.000) 1.391 2.427 ( 0.000 1.391 0.000) 1.391 2.477 ( 0.000 -0.956 0.000) 0.956 2.477 ( 0.000 0.956 0.000) 0.956 2.569 ( 0.000 -0.941 0.000) 0.941 2.569 ( 0.000 0.941 0.000) 0.941 2.578 ( 0.000 -2.191 0.000) 2.191 2.578 ( 0.000 2.191 0.000) 2.191 2.611 ( 0.000 -0.833 0.000) 0.833 2.611 ( 0.000 0.833 0.000) 0.833 2.661 ( 0.000 -0.346 0.000) 0.346 2.661 ( 0.000 0.346 0.000) 0.346 2.668 ( 0.000 -0.076 0.000) 0.076 2.668 ( 0.000 0.076 0.000) 0.076 2.768 ( 0.000 -0.077 0.000) 0.077 2.768 ( 0.000 0.077 0.000) 0.077 2.882 ( 0.000 -1.571 0.000) 1.571 2.882 ( 0.000 1.571 0.000) 1.571 3.050 ( 0.000 -0.078 0.000) 0.078 3.050 ( 0.000 0.078 0.000) 0.078 3.101 ( 0.000 -0.139 0.000) 0.139 3.101 ( 0.000 0.139 0.000) 0.139 3.399 ( 0.000 -1.596 0.000) 1.596 3.399 ( 0.000 1.596 0.000) 1.596 3.435 ( 0.000 -1.356 0.000) 1.356 3.435 ( 0.000 1.356 0.000) 1.356 3.479 ( 0.000 -1.161 0.000) 1.161 3.479 ( 0.000 1.161 0.000) 1.161 3.567 ( 0.000 -1.738 0.000) 1.738 3.567 ( 0.000 1.738 0.000) 1.738 3.618 ( 0.000 -0.110 0.000) 0.110 3.618 ( 0.000 0.110 0.000) 0.110 3.668 ( 0.000 -2.010 0.000) 2.010 3.668 ( 0.000 2.010 0.000) 2.010 3.804 ( 0.000 -3.783 0.000) 3.783 3.804 ( 0.000 3.783 0.000) 3.783 3.964 ( 0.000 -2.312 0.000) 2.312 3.964 ( 0.000 2.312 0.000) 2.312 4.065 ( 0.000 -1.220 0.000) 1.220 4.065 ( 0.000 1.220 0.000) 1.220 4.118 ( 0.000 -2.102 0.000) 2.102 4.118 ( 0.000 2.102 0.000) 2.102 4.160 ( 0.000 -3.214 0.000) 3.214 4.160 ( 0.000 3.214 0.000) 3.214 4.287 ( 0.000 -0.757 0.000) 0.757 4.287 ( 0.000 0.757 0.000) 0.757 4.295 ( 0.000 -2.089 0.000) 2.089 4.295 ( 0.000 2.089 0.000) 2.089 4.851 ( 0.000 -3.339 0.000) 3.339 4.851 ( 0.000 3.339 0.000) 3.339 5.213 ( 0.000 -6.026 0.000) 6.026 5.213 ( 0.000 6.026 0.000) 6.026 5.277 ( 0.000 -2.760 0.000) 2.760 5.277 ( 0.000 2.760 0.000) 2.760 5.602 ( 0.000 -0.925 0.000) 0.925 5.602 ( 0.000 0.925 0.000) 0.925 5.908 ( 0.000 -0.692 0.000) 0.692 5.908 ( 0.000 0.692 0.000) 0.692 6.315 ( 0.000 -3.249 0.000) 3.249 6.315 ( 0.000 3.249 0.000) 3.249 6.535 ( 0.000 -0.634 0.000) 0.634 6.535 ( 0.000 0.634 0.000) 0.634 6.900 ( 0.000 -1.438 0.000) 1.438 6.900 ( 0.000 1.438 0.000) 1.438 7.128 ( 0.000 -2.203 0.000) 2.203 7.128 ( 0.000 2.203 0.000) 2.203 7.179 ( 0.000 -0.344 0.000) 0.344 7.179 ( 0.000 0.344 0.000) 0.344 7.376 ( 0.000 -3.811 0.000) 3.811 7.376 ( 0.000 3.811 0.000) 3.811 7.543 ( 0.000 -0.717 0.000) 0.717 7.543 ( 0.000 0.717 0.000) 0.717 ======================= Grid point 17 (11/40) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -0.932 -2.410 1.685) 3.085 0.642 ( -0.932 2.410 1.685) 3.085 0.804 ( -1.741 -2.349 0.680) 3.002 0.804 ( -1.741 2.349 0.680) 3.002 0.890 ( 2.827 -2.102 -1.876) 3.991 0.890 ( 2.827 2.102 -1.876) 3.991 0.991 ( -3.222 -5.139 -1.003) 6.149 0.991 ( -3.222 5.139 -1.003) 6.149 1.069 ( -0.101 -4.740 -0.754) 4.801 1.069 ( -0.101 4.740 -0.754) 4.801 1.115 ( -4.392 -2.568 1.490) 5.301 1.115 ( -4.392 2.568 1.490) 5.301 1.178 ( -0.771 -2.368 -1.759) 3.049 1.178 ( -0.771 2.368 -1.758) 3.049 1.230 ( -1.011 -2.692 -0.896) 3.012 1.230 ( -1.011 2.692 -0.896) 3.012 1.301 ( 1.523 -1.411 0.161) 2.082 1.301 ( 1.523 1.411 0.161) 2.082 1.336 ( 2.425 -0.705 0.056) 2.526 1.336 ( 2.425 0.705 0.056) 2.526 1.379 ( 1.273 -1.966 3.798) 4.462 1.379 ( 1.273 1.966 3.798) 4.462 1.423 ( 1.979 -1.253 0.187) 2.350 1.423 ( 1.979 1.253 0.187) 2.350 1.497 ( -0.107 -3.669 -0.133) 3.673 1.497 ( -0.107 3.669 -0.133) 3.673 1.562 ( -2.433 -1.171 -0.349) 2.723 1.562 ( -2.433 1.171 -0.349) 2.723 1.654 ( 1.428 -5.133 0.840) 5.393 1.654 ( 1.428 5.133 0.840) 5.393 1.752 ( -0.631 -2.049 -1.833) 2.821 1.752 ( -0.631 2.049 -1.833) 2.821 1.798 ( -0.259 -6.774 -0.099) 6.780 1.798 ( -0.259 6.774 -0.099) 6.780 1.816 ( 1.710 -1.843 1.131) 2.757 1.816 ( 1.710 1.843 1.131) 2.757 1.983 ( 2.501 -2.213 -1.512) 3.666 1.983 ( 2.501 2.213 -1.512) 3.666 2.047 ( -1.172 -2.143 2.435) 3.449 2.047 ( -1.172 2.143 2.435) 3.449 2.089 ( 0.017 -1.907 0.046) 1.908 2.089 ( 0.017 1.907 0.046) 1.908 2.170 ( -0.076 -2.895 -0.449) 2.931 2.170 ( -0.076 2.895 -0.449) 2.931 2.260 ( -1.170 -1.416 -2.595) 3.180 2.260 ( -1.170 1.416 -2.595) 3.180 2.361 ( 0.720 -1.899 1.690) 2.642 2.361 ( 0.720 1.899 1.690) 2.642 2.407 ( 0.205 -2.458 0.135) 2.471 2.407 ( 0.205 2.458 0.135) 2.471 2.482 ( -1.000 -1.794 -1.103) 2.331 2.482 ( -1.000 1.794 -1.103) 2.331 2.546 ( -0.953 -0.400 -0.362) 1.095 2.546 ( -0.953 0.400 -0.362) 1.095 2.561 ( -0.493 -2.568 -1.334) 2.936 2.561 ( -0.493 2.568 -1.334) 2.936 2.590 ( -1.204 -0.977 0.166) 1.560 2.590 ( -1.204 0.977 0.166) 1.560 2.670 ( 0.211 -0.534 1.225) 1.353 2.670 ( 0.211 0.534 1.225) 1.353 2.698 ( 1.580 -0.150 0.077) 1.589 2.698 ( 1.580 0.150 0.077) 1.589 2.765 ( -0.216 -0.548 0.164) 0.612 2.765 ( -0.216 0.548 0.164) 0.612 2.886 ( 0.317 -1.843 -0.069) 1.871 2.886 ( 0.317 1.843 -0.069) 1.871 3.056 ( 0.475 -0.328 -0.014) 0.577 3.056 ( 0.475 0.328 -0.014) 0.577 3.104 ( 0.035 -0.539 0.398) 0.671 3.104 ( 0.035 0.539 0.398) 0.671 3.389 ( -0.698 -1.118 1.005) 1.658 3.389 ( -0.698 1.118 1.005) 1.658 3.436 ( -0.014 -0.336 -0.302) 0.452 3.436 ( -0.014 0.336 -0.302) 0.452 3.514 ( 2.281 -1.220 0.079) 2.588 3.514 ( 2.281 1.220 0.079) 2.588 3.569 ( 0.213 -1.574 0.423) 1.644 3.569 ( 0.213 1.574 0.423) 1.644 3.623 ( 0.599 -0.641 0.168) 0.893 3.623 ( 0.599 0.641 0.168) 0.893 3.664 ( 0.065 -0.937 -0.875) 1.284 3.664 ( 0.065 0.937 -0.875) 1.284 3.807 ( 0.293 -3.627 -0.435) 3.665 3.807 ( 0.293 3.627 -0.435) 3.665 3.956 ( -0.505 -2.836 -0.157) 2.884 3.956 ( -0.505 2.836 -0.157) 2.884 4.047 ( -2.161 -2.205 -0.198) 3.093 4.047 ( -2.161 2.205 -0.198) 3.093 4.107 ( 0.164 -0.370 0.246) 0.474 4.107 ( 0.164 0.370 0.246) 0.474 4.190 ( 1.969 -3.731 0.098) 4.220 4.190 ( 1.969 3.731 0.098) 4.220 4.276 ( -1.022 -0.462 -0.102) 1.126 4.276 ( -1.022 0.462 -0.102) 1.126 4.296 ( 0.061 -2.393 -0.031) 2.394 4.296 ( 0.061 2.393 -0.031) 2.394 4.812 ( -3.225 -4.062 0.863) 5.258 4.812 ( -3.225 4.062 0.863) 5.258 5.216 ( -0.050 -2.695 0.378) 2.722 5.216 ( -0.050 2.695 0.378) 2.722 5.324 ( 3.461 -2.255 0.628) 4.179 5.324 ( 3.461 2.255 0.628) 4.179 5.604 ( 0.883 -0.525 -2.306) 2.524 5.604 ( 0.883 0.525 -2.306) 2.524 5.963 ( 4.952 -1.499 1.492) 5.384 5.963 ( 4.952 1.499 1.492) 5.384 6.307 ( -1.256 -3.477 0.235) 3.704 6.307 ( -1.256 3.477 0.235) 3.704 6.472 ( -5.369 -1.859 -0.398) 5.695 6.472 ( -5.369 1.859 -0.398) 5.695 6.879 ( -1.732 -1.645 0.415) 2.424 6.879 ( -1.732 1.645 0.415) 2.424 7.123 ( -0.267 -1.957 0.003) 1.975 7.123 ( -0.267 1.957 0.003) 1.975 7.187 ( 0.453 -0.647 0.382) 0.878 7.187 ( 0.453 0.647 0.382) 0.878 7.387 ( 1.262 -3.029 -1.305) 3.531 7.387 ( 1.262 3.029 -1.305) 3.531 7.550 ( 0.551 -0.501 0.117) 0.754 7.550 ( 0.551 0.501 0.117) 0.754 ======================= Grid point 19 (12/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.000 -3.139 -0.000) 3.139 0.641 ( 0.000 3.139 0.000) 3.139 0.787 ( -0.000 -0.398 -0.000) 0.398 0.787 ( 0.000 0.398 -0.000) 0.398 0.892 ( -0.000 -4.573 -0.000) 4.573 0.892 ( 0.000 4.573 0.000) 4.573 0.983 ( 0.000 -1.800 -0.000) 1.800 0.983 ( 0.000 1.800 -0.000) 1.800 1.038 ( -0.000 -0.752 0.000) 0.752 1.038 ( 0.000 0.752 -0.000) 0.752 1.105 ( 0.000 -4.861 0.000) 4.861 1.105 ( 0.000 4.861 -0.000) 4.861 1.153 ( 0.000 -3.089 0.000) 3.089 1.153 ( 0.000 3.089 0.000) 3.089 1.210 ( 0.000 -1.703 0.000) 1.703 1.210 ( -0.000 1.703 -0.000) 1.703 1.327 ( -0.000 -1.862 0.000) 1.862 1.327 ( 0.000 1.862 0.000) 1.862 1.348 ( 0.000 -2.225 -0.000) 2.225 1.348 ( 0.000 2.225 0.000) 2.225 1.387 ( 0.000 -2.228 0.000) 2.228 1.387 ( 0.000 2.228 -0.000) 2.228 1.458 ( 0.000 -4.194 -0.000) 4.194 1.458 ( 0.000 4.194 0.000) 4.194 1.487 ( -0.000 -1.653 -0.000) 1.653 1.487 ( 0.000 1.653 0.000) 1.653 1.576 ( 0.000 -0.725 0.000) 0.725 1.576 ( 0.000 0.725 -0.000) 0.725 1.675 ( -0.000 -4.025 -0.000) 4.025 1.675 ( 0.000 4.025 -0.000) 4.025 1.703 ( 0.000 -2.063 -0.000) 2.063 1.703 ( -0.000 2.063 0.000) 2.063 1.794 ( 0.000 -4.498 0.000) 4.498 1.794 ( 0.000 4.498 0.000) 4.498 1.837 ( 0.000 -0.204 -0.000) 0.204 1.837 ( 0.000 0.204 -0.000) 0.204 2.030 ( -0.000 -0.216 0.000) 0.216 2.030 ( -0.000 0.216 0.000) 0.216 2.048 ( 0.000 -0.331 -0.000) 0.331 2.048 ( 0.000 0.331 -0.000) 0.331 2.116 ( -0.000 -3.531 -0.000) 3.531 2.116 ( 0.000 3.531 0.000) 3.531 2.159 ( -0.000 -0.204 0.000) 0.204 2.159 ( -0.000 0.204 -0.000) 0.204 2.187 ( 0.000 -4.758 -0.000) 4.758 2.187 ( -0.000 4.758 -0.000) 4.758 2.376 ( 0.000 -1.849 -0.000) 1.849 2.376 ( 0.000 1.849 0.000) 1.849 2.444 ( -0.000 -0.033 -0.000) 0.033 2.444 ( 0.000 0.033 0.000) 0.033 2.454 ( -0.000 -0.455 -0.000) 0.455 2.454 ( 0.000 0.455 -0.000) 0.455 2.532 ( -0.000 -1.764 0.000) 1.764 2.532 ( 0.000 1.764 0.000) 1.764 2.540 ( 0.000 -0.082 -0.000) 0.082 2.540 ( 0.000 0.082 0.000) 0.082 2.584 ( 0.000 -0.861 0.000) 0.861 2.584 ( 0.000 0.861 0.000) 0.861 2.680 ( 0.000 -0.319 -0.000) 0.319 2.680 ( 0.000 0.319 0.000) 0.319 2.714 ( 0.000 -1.640 -0.000) 1.640 2.714 ( 0.000 1.640 0.000) 1.640 2.763 ( -0.000 -0.024 -0.000) 0.024 2.763 ( 0.000 0.024 0.000) 0.024 2.889 ( 0.000 -2.108 0.000) 2.108 2.889 ( 0.000 2.108 -0.000) 2.108 3.062 ( 0.000 -0.658 -0.000) 0.658 3.062 ( 0.000 0.658 0.000) 0.658 3.105 ( 0.000 -0.405 0.000) 0.405 3.105 ( 0.000 0.405 -0.000) 0.405 3.387 ( 0.000 -1.526 0.000) 1.526 3.387 ( 0.000 1.526 -0.000) 1.526 3.433 ( 0.000 -0.287 0.000) 0.287 3.433 ( 0.000 0.287 0.000) 0.287 3.533 ( -0.000 -2.317 0.000) 2.317 3.533 ( 0.000 2.317 -0.000) 2.317 3.577 ( 0.000 -1.397 -0.000) 1.397 3.577 ( 0.000 1.397 0.000) 1.397 3.636 ( 0.000 -0.316 0.000) 0.316 3.636 ( -0.000 0.316 0.000) 0.316 3.661 ( 0.000 -1.958 -0.000) 1.958 3.661 ( 0.000 1.958 0.000) 1.958 3.807 ( 0.000 -3.447 -0.000) 3.447 3.807 ( 0.000 3.447 -0.000) 3.447 3.951 ( 0.000 -3.381 0.000) 3.381 3.951 ( 0.000 3.381 -0.000) 3.381 4.017 ( 0.000 -2.171 0.000) 2.171 4.017 ( 0.000 2.171 -0.000) 2.171 4.113 ( 0.000 -1.128 0.000) 1.128 4.113 ( -0.000 1.128 0.000) 1.128 4.216 ( -0.000 -4.105 0.000) 4.105 4.216 ( 0.000 4.105 -0.000) 4.105 4.258 ( 0.000 -0.622 -0.000) 0.622 4.258 ( 0.000 0.622 -0.000) 0.622 4.297 ( 0.000 -2.423 -0.000) 2.423 4.297 ( 0.000 2.423 0.000) 2.423 4.779 ( 0.000 -4.449 -0.000) 4.449 4.779 ( 0.000 4.449 0.000) 4.449 5.216 ( 0.000 -1.301 0.000) 1.301 5.216 ( 0.000 1.301 -0.000) 1.301 5.365 ( 0.000 -1.399 0.000) 1.399 5.365 ( 0.000 1.399 -0.000) 1.399 5.605 ( 0.000 -1.176 -0.000) 1.176 5.605 ( 0.000 1.176 0.000) 1.176 6.048 ( 0.000 -0.161 0.000) 0.161 6.048 ( -0.000 0.161 -0.000) 0.161 6.273 ( 0.000 -3.197 0.000) 3.197 6.273 ( 0.000 3.197 0.000) 3.197 6.407 ( 0.000 -0.062 0.000) 0.062 6.407 ( 0.000 0.062 -0.000) 0.062 6.862 ( 0.000 -1.146 0.000) 1.146 6.862 ( 0.000 1.146 -0.000) 1.146 7.120 ( 0.000 -1.680 -0.000) 1.680 7.120 ( 0.000 1.680 0.000) 1.680 7.193 ( 0.000 -0.696 -0.000) 0.696 7.193 ( 0.000 0.696 -0.000) 0.696 7.396 ( 0.000 -2.384 0.000) 2.384 7.396 ( 0.000 2.384 0.000) 2.384 7.557 ( 0.000 -0.309 0.000) 0.309 7.557 ( 0.000 0.309 0.000) 0.309 ======================= Grid point 35 (13/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( -2.220 0.000 13.410) 13.592 0.301 ( -4.690 0.000 13.867) 14.638 0.532 ( 1.197 0.000 22.924) 22.956 0.728 ( 2.493 0.000 -3.981) 4.698 0.780 ( 2.047 0.000 -5.772) 6.124 0.879 ( -2.578 0.000 -0.511) 2.628 0.914 ( 1.929 0.000 -0.988) 2.168 0.929 ( 2.364 0.000 -2.559) 3.484 0.960 ( -0.167 0.000 -3.831) 3.835 0.976 ( -3.579 0.000 -5.344) 6.432 1.037 ( -0.963 0.000 -4.753) 4.849 1.087 ( 1.021 0.000 2.770) 2.952 1.140 ( 2.602 0.000 3.484) 4.349 1.200 ( 0.150 0.000 0.343) 0.375 1.297 ( -0.307 0.000 1.280) 1.316 1.306 ( 1.775 0.000 1.620) 2.404 1.314 ( -1.738 0.000 -2.041) 2.681 1.363 ( -0.312 0.000 1.832) 1.858 1.365 ( 1.242 0.000 -1.671) 2.082 1.398 ( 1.467 0.000 3.039) 3.374 1.413 ( 0.374 0.000 -2.783) 2.808 1.429 ( -1.577 0.000 -4.293) 4.574 1.445 ( -1.374 0.000 -0.145) 1.382 1.505 ( -6.847 0.000 -0.057) 6.847 1.540 ( 2.065 0.000 2.185) 3.006 1.585 ( 2.905 0.000 3.630) 4.650 1.635 ( 0.190 0.000 0.714) 0.739 1.642 ( 3.932 0.000 -3.196) 5.067 1.656 ( 2.625 0.000 -1.623) 3.086 1.674 ( 0.285 0.000 -0.555) 0.624 1.698 ( -1.530 0.000 3.448) 3.772 1.725 ( -2.015 0.000 0.823) 2.176 1.786 ( -1.494 0.000 2.921) 3.281 1.815 ( -0.995 0.000 0.624) 1.175 1.835 ( 1.458 0.000 -3.887) 4.151 1.943 ( -1.604 0.000 -5.042) 5.291 1.945 ( 3.352 0.000 1.285) 3.590 1.959 ( -0.667 0.000 -0.166) 0.688 2.031 ( 1.369 0.000 -0.513) 1.462 2.048 ( -0.340 0.000 -2.168) 2.195 2.099 ( -2.706 0.000 -1.136) 2.935 2.114 ( -0.361 0.000 0.247) 0.437 2.186 ( -1.229 0.000 -1.287) 1.780 2.213 ( -0.649 0.000 2.273) 2.364 2.224 ( 1.734 0.000 -1.621) 2.374 2.271 ( -0.496 0.000 -2.999) 3.040 2.290 ( 0.468 0.000 1.923) 1.979 2.376 ( 1.732 0.000 -0.669) 1.857 2.386 ( -3.774 0.000 4.019) 5.513 2.409 ( 0.140 0.000 1.470) 1.477 2.428 ( 1.185 0.000 1.053) 1.586 2.480 ( 0.513 0.000 -1.450) 1.538 2.519 ( -0.172 0.000 -0.665) 0.687 2.561 ( -0.019 0.000 -2.529) 2.529 2.567 ( 2.188 0.000 1.504) 2.655 2.606 ( 2.247 0.000 -0.311) 2.268 2.631 ( -2.538 0.000 -0.312) 2.557 2.641 ( 0.498 0.000 -0.331) 0.598 2.649 ( 2.789 0.000 0.656) 2.865 2.655 ( -3.162 0.000 1.524) 3.510 2.701 ( 0.080 0.000 0.257) 0.269 2.723 ( 0.390 0.000 0.279) 0.480 2.738 ( 0.227 0.000 0.829) 0.860 2.750 ( -1.579 0.000 1.071) 1.908 2.800 ( 0.199 0.000 -1.138) 1.155 2.816 ( -0.471 0.000 -1.720) 1.784 3.038 ( 0.216 0.000 1.276) 1.294 3.048 ( -0.807 0.000 0.816) 1.148 3.118 ( -0.380 0.000 -0.771) 0.860 3.119 ( 0.593 0.000 -0.636) 0.870 3.251 ( 0.084 0.000 1.217) 1.220 3.301 ( -2.686 0.000 -0.850) 2.818 3.347 ( -1.323 0.000 0.492) 1.411 3.371 ( 2.894 0.000 -0.512) 2.939 3.458 ( 4.205 0.000 0.507) 4.235 3.517 ( -2.471 0.000 -0.956) 2.649 3.520 ( -0.993 0.000 2.867) 3.034 3.605 ( -4.873 0.000 0.892) 4.954 3.645 ( 0.304 0.000 -0.456) 0.548 3.704 ( 0.613 0.000 1.040) 1.207 3.716 ( 0.279 0.000 -1.551) 1.576 3.743 ( -2.781 0.000 2.043) 3.451 3.818 ( -2.703 0.000 -2.156) 3.457 3.845 ( -1.212 0.000 -2.160) 2.477 3.883 ( -1.200 0.000 -0.749) 1.415 3.969 ( 2.358 0.000 -2.833) 3.686 4.053 ( 1.419 0.000 3.711) 3.973 4.080 ( 2.301 0.000 2.024) 3.065 4.116 ( 1.097 0.000 1.317) 1.714 4.142 ( -0.892 0.000 0.335) 0.953 4.179 ( -0.007 0.000 -0.663) 0.663 4.203 ( 0.004 0.000 -1.977) 1.977 4.291 ( 1.867 0.000 0.317) 1.894 4.349 ( -4.874 0.000 -1.647) 5.145 4.415 ( -2.670 0.000 2.021) 3.349 4.488 ( 11.128 0.000 -1.617) 11.244 4.786 ( -0.025 0.000 4.563) 4.563 4.885 ( 2.332 0.000 -0.278) 2.349 4.963 ( 0.143 0.000 1.780) 1.786 5.101 ( -1.896 0.000 -3.217) 3.734 5.103 ( -0.667 0.000 2.881) 2.957 5.272 ( 1.526 0.000 -3.585) 3.896 5.485 ( -1.946 0.000 2.869) 3.467 5.745 ( 0.023 0.000 -4.553) 4.553 5.840 ( -0.290 0.000 2.493) 2.510 5.999 ( 2.743 0.000 -5.863) 6.473 6.272 ( -0.125 0.000 1.318) 1.324 6.309 ( 3.320 0.000 -0.164) 3.325 6.448 ( -5.834 0.000 0.495) 5.855 6.466 ( -0.151 0.000 -0.116) 0.190 6.803 ( -2.063 0.000 1.365) 2.474 6.841 ( 5.921 0.000 -0.532) 5.945 7.075 ( -0.798 0.000 6.208) 6.259 7.144 ( -0.098 0.000 0.290) 0.306 7.156 ( -0.016 0.000 -0.191) 0.191 7.346 ( 4.245 0.000 -3.813) 5.706 7.493 ( 0.548 0.000 -0.113) 0.560 7.522 ( -5.182 0.000 -1.501) 5.395 7.558 ( -0.028 0.000 0.455) 0.456 7.569 ( -1.374 0.000 0.058) 1.376 ======================= Grid point 36 (14/40) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 7.918 0.000 7.421) 10.852 0.405 ( 5.675 0.000 10.181) 11.656 0.700 ( -6.943 0.000 1.335) 7.071 0.703 ( -1.335 0.000 1.837) 2.271 0.768 ( -1.676 0.000 3.778) 4.133 0.813 ( -2.700 0.000 -7.214) 7.702 0.822 ( 1.493 0.000 -2.793) 3.167 0.919 ( 0.199 0.000 -3.007) 3.014 0.987 ( -1.099 0.000 -4.464) 4.598 0.997 ( 1.594 0.000 -2.362) 2.850 1.014 ( 6.076 0.000 7.977) 10.027 1.103 ( -0.584 0.000 3.976) 4.018 1.191 ( 0.122 0.000 -3.735) 3.737 1.208 ( 1.428 0.000 3.834) 4.091 1.239 ( -2.029 0.000 -2.619) 3.313 1.270 ( -2.159 0.000 -0.396) 2.195 1.349 ( 1.388 0.000 -1.085) 1.762 1.366 ( -0.017 0.000 -3.072) 3.072 1.367 ( -4.758 0.000 -0.090) 4.759 1.380 ( -0.869 0.000 -2.778) 2.911 1.395 ( -1.498 0.000 3.507) 3.813 1.400 ( -0.301 0.000 -1.351) 1.384 1.422 ( -0.185 0.000 2.790) 2.796 1.449 ( 2.489 0.000 1.626) 2.973 1.550 ( -1.579 0.000 0.624) 1.698 1.584 ( -2.766 0.000 -0.460) 2.804 1.616 ( -3.091 0.000 -4.484) 5.446 1.652 ( 0.431 0.000 -0.235) 0.490 1.699 ( 1.675 0.000 0.873) 1.889 1.704 ( 2.412 0.000 -1.924) 3.086 1.716 ( 1.308 0.000 1.396) 1.913 1.780 ( 1.512 0.000 3.934) 4.215 1.808 ( 1.167 0.000 5.159) 5.289 1.838 ( 0.995 0.000 -4.203) 4.319 1.849 ( 4.027 0.000 0.875) 4.121 1.870 ( -0.437 0.000 -1.629) 1.687 1.980 ( 3.316 0.000 -3.763) 5.016 1.998 ( 2.522 0.000 -0.593) 2.590 2.022 ( -1.590 0.000 -0.700) 1.737 2.037 ( -2.560 0.000 -1.680) 3.063 2.068 ( 0.205 0.000 -0.122) 0.239 2.138 ( -1.276 0.000 -0.891) 1.556 2.145 ( 4.085 0.000 1.158) 4.246 2.174 ( -3.544 0.000 -1.560) 3.872 2.214 ( -1.446 0.000 3.274) 3.579 2.259 ( -0.346 0.000 -2.303) 2.329 2.268 ( -3.223 0.000 2.416) 4.028 2.338 ( -2.957 0.000 3.202) 4.359 2.360 ( -2.435 0.000 -1.688) 2.963 2.422 ( 1.994 0.000 0.987) 2.225 2.450 ( -0.208 0.000 0.924) 0.947 2.493 ( 0.240 0.000 -0.330) 0.409 2.502 ( -1.182 0.000 0.070) 1.185 2.541 ( -1.567 0.000 -1.134) 1.934 2.558 ( -4.002 0.000 0.175) 4.006 2.600 ( 1.270 0.000 -0.075) 1.272 2.618 ( 2.095 0.000 0.982) 2.313 2.632 ( -1.009 0.000 -0.647) 1.199 2.658 ( 1.359 0.000 0.034) 1.359 2.683 ( -1.958 0.000 -2.124) 2.888 2.689 ( -0.912 0.000 -0.454) 1.018 2.722 ( 0.607 0.000 0.265) 0.662 2.733 ( -0.403 0.000 1.408) 1.465 2.772 ( 0.714 0.000 0.831) 1.095 2.812 ( 1.428 0.000 0.049) 1.428 2.813 ( 1.508 0.000 -0.579) 1.615 3.034 ( -0.956 0.000 0.861) 1.287 3.067 ( 1.470 0.000 0.304) 1.502 3.104 ( -0.076 0.000 -0.246) 0.258 3.127 ( 0.472 0.000 -0.720) 0.861 3.283 ( 1.622 0.000 1.409) 2.149 3.286 ( 0.699 0.000 0.924) 1.159 3.330 ( -0.424 0.000 0.441) 0.612 3.409 ( 1.801 0.000 -1.352) 2.252 3.438 ( -2.889 0.000 -1.916) 3.467 3.516 ( 0.059 0.000 0.776) 0.778 3.574 ( 0.140 0.000 1.877) 1.882 3.578 ( 5.113 0.000 3.726) 6.327 3.653 ( 0.200 0.000 -0.015) 0.200 3.695 ( -3.917 0.000 -2.141) 4.464 3.713 ( -1.263 0.000 5.062) 5.218 3.724 ( -0.847 0.000 -2.608) 2.742 3.748 ( -0.188 0.000 1.994) 2.003 3.827 ( 0.231 0.000 -1.285) 1.305 3.865 ( -1.056 0.000 1.162) 1.570 3.980 ( 1.313 0.000 -3.390) 3.635 4.073 ( -0.962 0.000 0.770) 1.232 4.108 ( -0.008 0.000 0.948) 0.948 4.118 ( -1.028 0.000 -0.423) 1.111 4.134 ( -0.031 0.000 0.968) 0.969 4.176 ( 0.061 0.000 -0.452) 0.456 4.186 ( -0.392 0.000 -1.018) 1.091 4.286 ( -0.541 0.000 -1.994) 2.066 4.325 ( 0.056 0.000 0.404) 0.408 4.396 ( 0.615 0.000 1.296) 1.435 4.606 ( 2.771 0.000 -3.996) 4.862 4.803 ( -0.398 0.000 1.967) 2.006 4.928 ( 1.220 0.000 -1.365) 1.831 5.024 ( 3.226 0.000 2.495) 4.079 5.072 ( 1.798 0.000 -1.829) 2.565 5.094 ( -1.420 0.000 2.845) 3.180 5.268 ( 0.580 0.000 -3.971) 4.013 5.441 ( -4.336 0.000 4.807) 6.474 5.725 ( 1.486 0.000 -6.008) 6.189 5.808 ( -2.910 0.000 1.577) 3.310 5.931 ( -4.596 0.000 -3.039) 5.509 6.305 ( 1.172 0.000 1.346) 1.784 6.330 ( -5.200 0.000 5.928) 7.885 6.366 ( 2.112 0.000 -1.113) 2.388 6.500 ( 3.610 0.000 -1.931) 4.093 6.825 ( 3.143 0.000 1.640) 3.545 7.009 ( 8.144 0.000 -4.872) 9.490 7.063 ( -4.056 0.000 5.908) 7.166 7.153 ( 0.403 0.000 0.546) 0.679 7.157 ( 0.190 0.000 -0.222) 0.292 7.344 ( -3.099 0.000 -2.033) 3.706 7.462 ( 2.462 0.000 -2.901) 3.805 7.491 ( -0.650 0.000 -0.281) 0.708 7.545 ( -1.388 0.000 0.866) 1.636 7.565 ( 0.234 0.000 -0.314) 0.391 ======================= Grid point 37 (15/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -8.442 0.000 4.499) 9.567 0.504 ( -9.935 0.000 -0.290) 9.939 0.615 ( 4.554 0.000 5.406) 7.068 0.632 ( 7.176 0.000 3.020) 7.786 0.769 ( 1.005 0.000 -4.276) 4.392 0.814 ( -1.416 0.000 -0.506) 1.504 0.834 ( 2.924 0.000 0.699) 3.007 0.904 ( 2.153 0.000 -6.873) 7.202 0.968 ( 2.108 0.000 -3.258) 3.880 1.006 ( 1.185 0.000 -1.154) 1.654 1.027 ( -10.231 0.000 2.047) 10.434 1.128 ( 0.443 0.000 1.652) 1.710 1.168 ( -0.975 0.000 -0.061) 0.977 1.211 ( -4.151 0.000 1.971) 4.595 1.234 ( -1.074 0.000 0.895) 1.398 1.266 ( 2.553 0.000 0.059) 2.554 1.308 ( 0.996 0.000 -1.358) 1.684 1.346 ( -0.078 0.000 2.361) 2.362 1.361 ( 0.481 0.000 0.617) 0.782 1.381 ( 0.653 0.000 0.608) 0.892 1.399 ( 1.682 0.000 1.191) 2.061 1.405 ( 1.474 0.000 -0.044) 1.474 1.447 ( 0.019 0.000 -0.882) 0.883 1.504 ( 1.847 0.000 -2.528) 3.131 1.523 ( -1.446 0.000 0.918) 1.713 1.546 ( 0.054 0.000 -2.622) 2.622 1.558 ( 1.400 0.000 0.186) 1.412 1.608 ( -2.767 0.000 0.929) 2.919 1.692 ( -1.898 0.000 -0.148) 1.904 1.708 ( -1.041 0.000 -1.671) 1.969 1.740 ( 0.638 0.000 0.007) 0.638 1.807 ( -0.091 0.000 2.202) 2.204 1.835 ( -0.267 0.000 -1.521) 1.545 1.867 ( 2.179 0.000 2.168) 3.074 1.917 ( 1.165 0.000 1.635) 2.008 1.943 ( 5.709 0.000 3.945) 6.939 1.959 ( -3.877 0.000 -1.012) 4.007 2.016 ( 2.166 0.000 -0.010) 2.166 2.046 ( -2.507 0.000 -2.324) 3.418 2.046 ( 4.236 0.000 -1.341) 4.444 2.076 ( 5.222 0.000 -1.160) 5.349 2.082 ( -3.231 0.000 0.712) 3.308 2.117 ( -0.977 0.000 -2.732) 2.901 2.171 ( -4.018 0.000 -4.447) 5.994 2.205 ( -1.005 0.000 2.234) 2.450 2.236 ( -1.676 0.000 3.801) 4.154 2.253 ( 2.157 0.000 -0.106) 2.159 2.314 ( -0.318 0.000 -0.878) 0.934 2.317 ( -0.848 0.000 1.583) 1.796 2.421 ( -1.339 0.000 -1.829) 2.267 2.463 ( -0.878 0.000 0.468) 0.995 2.488 ( -0.140 0.000 0.172) 0.222 2.489 ( -0.143 0.000 0.229) 0.270 2.509 ( 1.260 0.000 1.682) 2.102 2.532 ( 1.032 0.000 -1.735) 2.018 2.606 ( -0.811 0.000 0.779) 1.124 2.628 ( -2.874 0.000 0.659) 2.949 2.631 ( -0.784 0.000 -2.001) 2.149 2.657 ( 2.334 0.000 -0.294) 2.353 2.671 ( 0.965 0.000 -1.697) 1.952 2.681 ( 1.244 0.000 0.867) 1.517 2.723 ( 0.037 0.000 -0.147) 0.151 2.732 ( -0.690 0.000 0.470) 0.834 2.782 ( -0.244 0.000 -0.167) 0.296 2.835 ( 0.458 0.000 0.658) 0.801 2.839 ( 0.454 0.000 0.978) 1.079 3.032 ( 0.127 0.000 1.480) 1.485 3.070 ( -0.755 0.000 -0.312) 0.817 3.109 ( 0.207 0.000 -0.497) 0.538 3.125 ( -0.039 0.000 -1.023) 1.023 3.302 ( -0.372 0.000 1.675) 1.715 3.304 ( -0.630 0.000 1.334) 1.475 3.339 ( 0.715 0.000 0.868) 1.125 3.392 ( -0.577 0.000 -2.307) 2.378 3.447 ( 3.000 0.000 -0.679) 3.075 3.466 ( -3.934 0.000 -2.477) 4.649 3.593 ( -0.005 0.000 2.364) 2.364 3.609 ( -3.061 0.000 -0.132) 3.064 3.648 ( -0.449 0.000 -0.437) 0.626 3.696 ( 3.057 0.000 0.764) 3.151 3.722 ( -1.138 0.000 4.609) 4.748 3.737 ( 3.119 0.000 0.501) 3.159 3.744 ( -1.091 0.000 2.665) 2.879 3.855 ( 0.699 0.000 1.878) 2.004 3.863 ( 2.117 0.000 1.291) 2.479 3.984 ( 1.172 0.000 -3.354) 3.553 4.031 ( -2.562 0.000 -1.819) 3.142 4.101 ( -0.827 0.000 -1.236) 1.487 4.116 ( 0.794 0.000 1.058) 1.323 4.130 ( -1.001 0.000 0.305) 1.046 4.175 ( 0.089 0.000 -0.506) 0.514 4.180 ( 0.406 0.000 -0.663) 0.778 4.271 ( 0.136 0.000 -2.757) 2.760 4.308 ( -0.860 0.000 -1.401) 1.644 4.431 ( 0.639 0.000 3.212) 3.275 4.606 ( 0.075 0.000 -2.350) 2.352 4.791 ( -1.365 0.000 -0.338) 1.407 4.902 ( -1.228 0.000 -3.610) 3.813 5.057 ( -1.340 0.000 2.285) 2.649 5.095 ( -1.183 0.000 3.067) 3.287 5.132 ( 2.674 0.000 1.423) 3.029 5.254 ( 0.894 0.000 -4.552) 4.639 5.420 ( -0.459 0.000 5.724) 5.743 5.750 ( 5.646 0.000 -7.068) 9.046 5.775 ( -1.297 0.000 1.269) 1.815 5.847 ( -2.351 0.000 -1.247) 2.661 6.292 ( -3.272 0.000 6.782) 7.530 6.316 ( -0.838 0.000 1.660) 1.860 6.392 ( 1.284 0.000 -0.896) 1.566 6.535 ( 1.187 0.000 -3.715) 3.900 6.919 ( 4.504 0.000 3.230) 5.543 6.996 ( -6.826 0.000 6.087) 9.146 7.062 ( 0.481 0.000 -4.318) 4.345 7.158 ( -0.180 0.000 0.396) 0.435 7.158 ( 0.071 0.000 -0.201) 0.213 7.287 ( -1.073 0.000 -1.055) 1.505 7.469 ( -0.436 0.000 -1.347) 1.416 7.516 ( 5.070 0.000 -5.130) 7.212 7.536 ( -0.140 0.000 1.156) 1.164 7.566 ( 0.107 0.000 -0.437) 0.450 ======================= Grid point 38 (16/40) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -8.569 0.000 9.819) 13.033 0.344 ( -10.019 0.000 9.721) 13.960 0.616 ( -15.159 0.000 11.519) 19.039 0.696 ( 3.118 0.000 -3.634) 4.788 0.799 ( -0.496 0.000 -4.092) 4.122 0.841 ( 5.723 0.000 0.968) 5.804 0.880 ( 1.816 0.000 0.036) 1.817 0.899 ( 1.812 0.000 -0.582) 1.903 0.926 ( 4.253 0.000 -7.258) 8.412 1.019 ( 4.213 0.000 -3.114) 5.239 1.038 ( 2.213 0.000 0.245) 2.226 1.093 ( -2.934 0.000 -3.182) 4.328 1.142 ( -2.793 0.000 -0.961) 2.954 1.183 ( -0.074 0.000 5.385) 5.385 1.249 ( 1.789 0.000 1.340) 2.235 1.285 ( 1.682 0.000 -1.553) 2.290 1.327 ( -3.121 0.000 -0.144) 3.125 1.330 ( 1.556 0.000 3.518) 3.847 1.381 ( -1.014 0.000 0.187) 1.032 1.394 ( 3.021 0.000 -2.061) 3.657 1.433 ( -2.700 0.000 -2.601) 3.749 1.441 ( 1.838 0.000 -2.088) 2.782 1.454 ( 0.702 0.000 -0.595) 0.920 1.475 ( 2.703 0.000 3.400) 4.343 1.544 ( 2.259 0.000 3.699) 4.334 1.567 ( -2.769 0.000 3.665) 4.593 1.595 ( 2.926 0.000 -1.216) 3.169 1.602 ( 1.530 0.000 -1.519) 2.156 1.640 ( -2.785 0.000 0.347) 2.806 1.688 ( -0.415 0.000 -0.116) 0.431 1.733 ( -1.854 0.000 -0.393) 1.895 1.786 ( -2.817 0.000 2.168) 3.555 1.814 ( -1.453 0.000 1.026) 1.779 1.861 ( -2.651 0.000 -4.444) 5.175 1.879 ( -4.549 0.000 -1.067) 4.673 1.926 ( 1.291 0.000 2.180) 2.534 1.946 ( -4.508 0.000 -2.225) 5.027 2.035 ( -2.104 0.000 -0.901) 2.288 2.048 ( 1.157 0.000 -4.696) 4.836 2.055 ( -2.665 0.000 -1.724) 3.174 2.090 ( 1.763 0.000 0.930) 1.993 2.107 ( 4.817 0.000 3.668) 6.054 2.123 ( 2.489 0.000 0.913) 2.652 2.167 ( 4.400 0.000 -2.352) 4.989 2.232 ( -0.296 0.000 2.700) 2.716 2.251 ( 2.464 0.000 0.174) 2.470 2.285 ( 1.298 0.000 -2.241) 2.590 2.325 ( 2.092 0.000 3.346) 3.946 2.334 ( 2.345 0.000 -0.272) 2.361 2.408 ( 0.669 0.000 -0.724) 0.986 2.430 ( -2.332 0.000 3.437) 4.154 2.488 ( 0.251 0.000 -1.434) 1.456 2.503 ( 1.018 0.000 -0.211) 1.040 2.543 ( 1.916 0.000 -1.491) 2.428 2.568 ( -2.060 0.000 -0.031) 2.060 2.591 ( 3.758 0.000 1.725) 4.135 2.596 ( -0.164 0.000 -1.876) 1.884 2.631 ( 0.528 0.000 0.640) 0.830 2.669 ( -0.550 0.000 -1.234) 1.351 2.674 ( -0.300 0.000 0.999) 1.043 2.704 ( -0.524 0.000 1.082) 1.202 2.715 ( -0.987 0.000 -0.715) 1.219 2.746 ( 2.045 0.000 0.571) 2.123 2.757 ( -1.317 0.000 -0.485) 1.404 2.823 ( -2.154 0.000 -0.024) 2.154 2.837 ( -0.607 0.000 -0.289) 0.672 3.046 ( -1.351 0.000 0.284) 1.381 3.047 ( 0.183 0.000 1.425) 1.436 3.112 ( 0.555 0.000 0.115) 0.567 3.118 ( 0.026 0.000 -0.938) 0.939 3.274 ( -2.670 0.000 1.043) 2.867 3.311 ( 0.809 0.000 2.209) 2.352 3.358 ( 0.041 0.000 1.436) 1.436 3.367 ( -1.118 0.000 -2.381) 2.630 3.410 ( 0.472 0.000 -1.880) 1.939 3.513 ( 3.219 0.000 0.336) 3.236 3.549 ( -3.157 0.000 1.202) 3.378 3.596 ( -0.357 0.000 3.179) 3.199 3.648 ( 0.693 0.000 -0.166) 0.712 3.707 ( -1.086 0.000 -0.134) 1.095 3.719 ( 0.557 0.000 -1.301) 1.415 3.775 ( 0.986 0.000 5.739) 5.823 3.813 ( 3.079 0.000 -0.100) 3.080 3.856 ( -0.357 0.000 1.343) 1.390 3.938 ( 0.511 0.000 -2.926) 2.970 3.973 ( -0.506 0.000 -4.716) 4.743 3.985 ( 0.625 0.000 3.867) 3.917 4.062 ( -1.650 0.000 -1.972) 2.571 4.108 ( -0.861 0.000 -0.029) 0.861 4.141 ( 0.605 0.000 0.908) 1.092 4.177 ( 0.512 0.000 -0.288) 0.588 4.194 ( 1.467 0.000 -1.078) 1.820 4.275 ( 2.284 0.000 1.508) 2.736 4.285 ( -0.482 0.000 -1.388) 1.469 4.443 ( -1.661 0.000 3.532) 3.903 4.557 ( -4.225 0.000 -6.833) 8.034 4.767 ( -1.053 0.000 2.807) 2.997 4.869 ( 0.028 0.000 -2.148) 2.149 5.012 ( -4.819 0.000 2.314) 5.346 5.088 ( -0.273 0.000 2.228) 2.245 5.148 ( -1.248 0.000 -0.586) 1.379 5.257 ( 2.105 0.000 -3.955) 4.480 5.469 ( 1.359 0.000 3.619) 3.866 5.775 ( -0.157 0.000 -4.221) 4.224 5.786 ( 1.380 0.000 3.764) 4.009 5.896 ( 8.892 0.000 -4.774) 10.093 6.277 ( -2.042 0.000 5.629) 5.988 6.297 ( -2.033 0.000 1.356) 2.444 6.422 ( 2.501 0.000 1.188) 2.769 6.502 ( -2.056 0.000 -2.371) 3.138 6.882 ( -7.033 0.000 3.152) 7.707 6.967 ( -7.116 0.000 -7.683) 10.472 7.020 ( 2.483 0.000 5.997) 6.491 7.152 ( -0.648 0.000 0.359) 0.741 7.158 ( -0.025 0.000 -0.110) 0.113 7.293 ( 2.126 0.000 -0.884) 2.302 7.475 ( 1.459 0.000 -1.078) 1.814 7.547 ( 0.521 0.000 0.697) 0.871 7.555 ( 0.579 0.000 -2.179) 2.254 7.588 ( 3.207 0.000 -3.119) 4.473 ======================= Grid point 39 (17/40) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -1.272 8.731 8.640) 12.349 0.414 ( -0.175 8.172 9.645) 12.643 0.628 ( -1.256 4.006 8.733) 9.690 0.773 ( -0.125 7.009 -0.013) 7.010 0.851 ( 0.593 4.289 -4.354) 6.140 0.910 ( -0.797 1.634 -2.988) 3.498 0.923 ( 2.471 0.527 -2.018) 3.233 0.928 ( 1.209 3.859 2.463) 4.735 0.975 ( -1.911 1.892 -2.717) 3.823 1.039 ( -2.547 2.622 -3.463) 5.035 1.068 ( 0.527 2.069 -5.547) 5.943 1.078 ( 1.626 1.008 1.222) 2.270 1.150 ( 0.566 -2.323 -0.290) 2.409 1.181 ( 3.583 -0.347 1.712) 3.986 1.242 ( -0.419 -2.445 1.778) 3.052 1.266 ( -0.188 -2.263 -0.604) 2.349 1.293 ( -1.236 -1.532 -1.740) 2.627 1.329 ( 0.725 -2.117 0.162) 2.244 1.346 ( -0.818 -2.728 -1.394) 3.171 1.391 ( -1.392 -1.865 0.242) 2.339 1.414 ( 0.343 0.807 2.480) 2.631 1.437 ( 1.559 -1.007 -0.533) 1.931 1.449 ( 1.001 -0.705 0.551) 1.343 1.497 ( 1.057 -3.747 -1.312) 4.109 1.545 ( -3.952 -0.007 3.160) 5.061 1.557 ( 2.115 -0.418 1.389) 2.565 1.580 ( 0.549 0.424 3.049) 3.127 1.613 ( 0.249 -1.853 2.129) 2.833 1.654 ( -1.314 -1.422 -0.262) 1.954 1.682 ( 1.215 2.107 0.792) 2.558 1.716 ( -2.016 -0.896 -0.103) 2.208 1.744 ( 1.546 1.092 -1.228) 2.256 1.790 ( -1.818 0.016 -2.128) 2.799 1.825 ( 2.053 0.081 -2.919) 3.569 1.866 ( 0.770 -2.770 -1.176) 3.107 1.893 ( -2.522 -0.274 -3.242) 4.117 1.924 ( -2.270 -0.103 1.200) 2.570 1.979 ( 3.651 0.569 -0.362) 3.713 2.029 ( -0.464 0.042 0.459) 0.654 2.056 ( -0.862 -0.283 -2.564) 2.720 2.067 ( -1.305 -2.075 -0.750) 2.564 2.118 ( 1.566 -3.403 2.143) 4.315 2.143 ( -0.448 0.642 -1.940) 2.092 2.213 ( -0.009 4.356 0.661) 4.406 2.244 ( 1.343 -1.544 0.965) 2.263 2.258 ( -0.188 1.532 -2.149) 2.646 2.307 ( -0.615 -1.637 1.497) 2.302 2.328 ( 0.768 2.330 0.053) 2.454 2.398 ( -1.171 0.720 2.976) 3.278 2.426 ( -2.033 1.162 0.876) 2.500 2.454 ( -0.462 -1.690 0.132) 1.757 2.463 ( -0.131 0.163 -0.301) 0.367 2.524 ( 1.181 -1.964 0.395) 2.325 2.545 ( 0.775 0.758 -0.758) 1.322 2.573 ( 0.827 -0.052 -1.782) 1.966 2.606 ( 0.538 0.777 0.016) 0.945 2.635 ( -0.742 -0.962 -1.337) 1.807 2.645 ( -0.278 0.044 0.596) 0.659 2.664 ( 1.391 0.107 -0.152) 1.404 2.670 ( 0.507 -0.448 -0.179) 0.700 2.705 ( 0.395 -0.846 0.334) 0.992 2.731 ( -0.022 0.009 1.682) 1.682 2.743 ( 1.061 0.949 0.979) 1.728 2.763 ( -1.699 -0.708 -0.980) 2.085 2.796 ( -1.696 2.814 0.673) 3.354 2.825 ( -0.013 2.636 -0.293) 2.653 3.040 ( -0.413 0.178 0.430) 0.622 3.056 ( 0.002 0.307 0.201) 0.367 3.106 ( -0.067 -0.168 -0.264) 0.320 3.136 ( 0.222 0.202 -0.707) 0.768 3.282 ( 0.489 2.966 1.087) 3.197 3.336 ( -2.369 2.566 -1.509) 3.805 3.395 ( -0.033 2.818 0.250) 2.829 3.400 ( 2.941 2.406 -0.624) 3.850 3.464 ( 2.966 0.672 0.069) 3.042 3.488 ( -1.907 -1.945 1.735) 3.230 3.532 ( -0.584 0.823 0.080) 1.012 3.562 ( -2.164 -1.890 1.620) 3.298 3.633 ( 0.551 -0.734 1.360) 1.641 3.679 ( 1.691 -2.176 -0.022) 2.756 3.712 ( 0.122 -1.266 0.215) 1.290 3.726 ( -3.899 -0.348 2.076) 4.431 3.802 ( -2.712 -3.364 -3.427) 5.515 3.833 ( 0.594 0.521 0.946) 1.232 3.862 ( -0.240 1.105 -0.971) 1.490 3.980 ( 0.846 0.741 -2.505) 2.746 4.058 ( 1.294 0.396 2.248) 2.624 4.076 ( -0.024 -1.291 1.453) 1.944 4.141 ( 0.719 1.249 1.281) 1.928 4.147 ( -0.215 -0.822 0.630) 1.058 4.172 ( -0.463 0.764 -0.394) 0.976 4.218 ( 0.444 0.730 -2.109) 2.276 4.258 ( -0.486 -2.401 -0.735) 2.558 4.313 ( -1.488 -1.953 -1.280) 2.768 4.388 ( -0.098 -3.098 1.672) 3.522 4.428 ( 3.737 -3.983 -0.198) 5.465 4.783 ( -0.166 0.166 4.402) 4.408 4.909 ( 1.996 0.732 -0.139) 2.130 5.012 ( 2.463 4.051 1.965) 5.132 5.132 ( -0.626 3.027 2.295) 3.850 5.167 ( -2.418 5.073 -3.877) 6.828 5.280 ( 0.553 0.617 -2.814) 2.934 5.512 ( -1.224 2.596 2.006) 3.501 5.703 ( -2.794 -4.534 -3.170) 6.198 5.828 ( 0.121 2.753 2.007) 3.409 6.029 ( 7.002 -1.818 -1.302) 7.350 6.230 ( -1.963 0.048 1.485) 2.462 6.361 ( 3.935 1.307 -3.569) 5.471 6.452 ( 1.131 0.702 1.338) 1.887 6.533 ( -7.114 3.237 -2.082) 8.089 6.840 ( -2.841 1.694 -0.378) 3.330 6.884 ( 5.604 4.198 -4.122) 8.125 7.037 ( -0.029 -3.152 4.874) 5.804 7.147 ( -0.230 0.325 0.119) 0.415 7.159 ( -0.167 0.219 0.018) 0.276 7.276 ( 1.946 -4.972 -2.100) 5.738 7.439 ( -2.349 -3.458 2.843) 5.055 7.512 ( -0.549 0.360 -0.460) 0.801 7.550 ( -1.330 -1.768 0.424) 2.253 7.565 ( 0.285 -0.240 -0.504) 0.626 ======================= Grid point 40 (18/40) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 4.804 6.749 6.681) 10.642 0.513 ( 5.435 7.498 6.387) 11.250 0.671 ( 0.197 0.190 0.946) 0.985 0.743 ( -9.325 2.088 -0.371) 9.563 0.801 ( 0.499 3.153 5.040) 5.966 0.856 ( -4.610 2.633 -5.919) 7.951 0.867 ( 0.409 3.672 -7.116) 8.018 0.924 ( -0.670 0.761 -0.590) 1.173 0.974 ( -0.495 0.769 -2.300) 2.475 1.030 ( -0.599 1.610 -3.351) 3.766 1.063 ( 5.057 2.990 7.109) 9.222 1.129 ( 0.924 0.786 3.572) 3.772 1.148 ( -0.816 -1.812 -1.166) 2.304 1.210 ( -2.498 -0.458 -1.808) 3.117 1.231 ( 0.015 -0.303 -0.301) 0.427 1.259 ( -0.303 -3.388 -0.993) 3.543 1.291 ( 2.763 -0.685 0.074) 2.848 1.319 ( -0.544 -3.501 -0.964) 3.672 1.327 ( 0.228 -0.918 -0.148) 0.958 1.372 ( 1.077 -0.414 -1.059) 1.566 1.409 ( -2.784 1.996 -0.166) 3.430 1.449 ( -0.842 -0.133 0.859) 1.211 1.479 ( -1.655 3.480 0.974) 3.975 1.485 ( -0.048 -1.505 2.487) 2.907 1.524 ( 1.085 1.320 -0.983) 1.972 1.581 ( -0.182 0.750 1.430) 1.625 1.594 ( -0.302 -2.944 -1.758) 3.442 1.609 ( -2.709 -0.954 0.586) 2.931 1.650 ( 2.104 -2.941 2.276) 4.273 1.704 ( 0.375 -2.363 2.126) 3.201 1.729 ( 0.355 0.375 -1.972) 2.038 1.756 ( 2.196 -2.743 -0.445) 3.542 1.819 ( 3.021 -1.664 0.489) 3.483 1.834 ( -0.270 1.764 -2.436) 3.020 1.852 ( 0.717 1.344 0.175) 1.533 1.864 ( -0.591 -2.700 -0.169) 2.769 1.904 ( 1.326 -0.965 -2.019) 2.601 1.969 ( -2.942 -4.277 -0.079) 5.191 2.031 ( 0.386 1.172 -0.710) 1.424 2.036 ( -0.512 0.553 -1.002) 1.254 2.094 ( 3.314 -0.534 -0.342) 3.374 2.136 ( 0.780 0.981 0.869) 1.525 2.149 ( -0.531 2.480 -1.651) 3.026 2.177 ( 0.569 -3.635 0.897) 3.787 2.251 ( -0.695 1.084 -1.752) 2.175 2.252 ( -1.240 4.640 -0.838) 4.876 2.296 ( -1.799 2.340 1.626) 3.370 2.331 ( 0.636 -0.869 2.201) 2.451 2.362 ( -3.795 -0.884 0.849) 3.988 2.416 ( 1.640 1.319 2.122) 2.988 2.465 ( -0.349 -0.320 0.338) 0.582 2.480 ( 0.480 -0.226 -0.113) 0.542 2.507 ( -2.308 0.037 -1.609) 2.814 2.550 ( -1.087 -0.704 -0.178) 1.307 2.560 ( 0.823 0.210 -0.894) 1.233 2.597 ( -1.570 -0.306 1.138) 1.963 2.601 ( 0.317 0.514 -0.299) 0.674 2.642 ( -1.339 -0.786 -0.187) 1.564 2.658 ( -1.574 -1.545 -1.600) 2.725 2.684 ( 1.164 1.390 -1.298) 2.230 2.711 ( -0.772 -0.366 -0.593) 1.040 2.734 ( -0.678 -0.084 0.246) 0.727 2.746 ( 1.141 0.134 1.372) 1.789 2.773 ( 0.696 -0.122 0.402) 0.813 2.789 ( 0.590 3.424 1.751) 3.891 2.850 ( 1.988 1.690 0.020) 2.610 3.034 ( -0.393 -0.028 0.486) 0.626 3.072 ( 1.247 0.285 0.302) 1.314 3.100 ( -0.199 -0.147 -0.327) 0.410 3.131 ( -0.161 0.126 -0.690) 0.719 3.292 ( 0.104 1.780 0.697) 1.915 3.325 ( 0.838 2.923 0.348) 3.061 3.372 ( -1.850 2.131 0.858) 2.949 3.435 ( 0.097 1.257 -1.689) 2.108 3.460 ( 1.316 3.343 -1.981) 4.103 3.524 ( 0.313 0.410 -0.462) 0.693 3.554 ( 1.709 -2.840 2.195) 3.975 3.564 ( 2.291 -0.085 1.908) 2.983 3.647 ( 0.051 -0.133 1.731) 1.737 3.670 ( -2.493 -1.522 -1.325) 3.207 3.701 ( -0.761 -0.402 1.650) 1.861 3.726 ( 0.658 -0.545 1.636) 1.846 3.747 ( -0.415 -1.283 0.062) 1.350 3.834 ( 0.298 0.352 -1.672) 1.735 3.858 ( -0.672 0.516 1.648) 1.853 3.976 ( 0.655 0.071 -2.655) 2.736 4.074 ( -1.083 -0.121 1.071) 1.528 4.092 ( 0.426 -0.769 1.445) 1.692 4.112 ( -1.913 -0.662 -0.991) 2.254 4.145 ( -0.390 -1.192 0.380) 1.311 4.168 ( -0.839 1.856 0.866) 2.213 4.212 ( 0.494 1.069 -1.889) 2.226 4.240 ( 0.223 -2.718 -1.110) 2.944 4.308 ( -0.215 -1.973 -0.410) 2.026 4.376 ( 0.252 -1.853 0.927) 2.087 4.510 ( 2.669 -7.028 -1.587) 7.684 4.782 ( -1.811 -1.415 2.653) 3.510 4.927 ( 0.076 -0.399 -0.719) 0.825 5.091 ( 1.113 4.354 -0.412) 4.512 5.126 ( 1.229 4.269 -1.325) 4.636 5.148 ( 1.974 4.137 2.193) 5.081 5.280 ( 0.947 1.167 -2.869) 3.238 5.481 ( -2.895 3.928 4.233) 6.460 5.652 ( -0.443 -3.781 -2.157) 4.375 5.840 ( 0.646 3.207 -0.190) 3.276 6.054 ( -3.889 5.817 -4.760) 8.463 6.229 ( 1.096 -2.974 2.649) 4.131 6.381 ( -1.229 1.773 -0.002) 2.157 6.411 ( -1.720 1.333 -1.210) 2.489 6.481 ( 1.054 -0.228 1.275) 1.669 6.821 ( 2.106 0.045 0.946) 2.309 7.004 ( 5.722 -0.640 -4.340) 7.211 7.033 ( -2.996 -2.420 4.719) 6.091 7.149 ( 0.293 -0.147 0.217) 0.393 7.160 ( 0.201 0.210 0.009) 0.291 7.275 ( -0.717 -4.890 -2.732) 5.647 7.410 ( -0.601 -2.348 1.277) 2.739 7.519 ( 1.108 0.463 -0.775) 1.430 7.534 ( -0.826 -0.740 0.950) 1.460 7.567 ( 0.135 -0.051 -0.398) 0.423 ======================= Grid point 41 (19/40) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -7.743 2.737 -0.056) 8.213 0.588 ( -6.437 1.876 4.002) 7.808 0.641 ( 1.504 5.896 3.170) 6.861 0.703 ( 6.499 6.304 3.656) 9.764 0.774 ( 2.562 2.308 -2.963) 4.546 0.834 ( 0.551 2.119 2.029) 2.985 0.865 ( 2.878 2.174 -6.785) 7.684 0.924 ( 0.863 -0.323 -1.537) 1.792 0.967 ( 1.916 0.235 -1.762) 2.614 1.002 ( -0.645 0.159 -2.242) 2.339 1.067 ( -6.314 3.709 1.267) 7.432 1.107 ( -2.033 -4.613 0.766) 5.099 1.148 ( -1.182 -0.113 -3.176) 3.390 1.185 ( 2.159 0.053 -0.202) 2.169 1.249 ( -1.805 0.820 0.701) 2.103 1.258 ( -0.111 -1.213 1.334) 1.807 1.303 ( 0.958 0.923 2.509) 2.840 1.327 ( -0.030 -2.215 -0.834) 2.367 1.351 ( 0.786 -0.594 1.444) 1.748 1.383 ( 1.814 -0.318 0.530) 1.916 1.406 ( -0.665 0.007 -1.679) 1.806 1.431 ( 1.053 0.633 0.713) 1.420 1.436 ( -1.790 1.830 0.568) 2.622 1.505 ( 1.483 -1.068 0.521) 1.901 1.531 ( 0.257 0.117 0.893) 0.937 1.542 ( -2.734 0.349 -4.169) 4.998 1.570 ( -1.887 -0.862 1.529) 2.577 1.598 ( -0.725 0.181 1.287) 1.488 1.654 ( -0.418 -3.388 0.739) 3.493 1.714 ( 0.639 1.203 -0.692) 1.528 1.741 ( 1.508 -2.274 1.277) 3.013 1.801 ( -1.826 0.576 -1.350) 2.342 1.829 ( 2.726 -1.718 0.735) 3.305 1.848 ( 0.992 -0.495 -0.182) 1.123 1.870 ( -2.761 -5.164 0.502) 5.877 1.885 ( 2.030 -2.675 3.941) 5.178 1.915 ( 3.154 -2.531 -1.104) 4.192 1.987 ( 3.324 -1.392 0.182) 3.608 2.030 ( 1.880 1.106 -0.987) 2.395 2.055 ( 0.870 0.828 0.973) 1.545 2.096 ( -1.573 2.141 -3.167) 4.134 2.119 ( -1.636 -0.121 -1.543) 2.252 2.149 ( -1.795 -0.698 -1.869) 2.683 2.178 ( -2.605 3.247 -3.252) 5.283 2.194 ( 1.309 -0.748 3.352) 3.675 2.265 ( 1.006 1.724 0.997) 2.231 2.298 ( 0.621 3.992 1.394) 4.274 2.313 ( -1.304 -0.668 1.033) 1.793 2.359 ( -1.004 2.982 -0.440) 3.177 2.388 ( -1.959 -0.493 -1.469) 2.497 2.463 ( 0.677 -0.477 1.446) 1.666 2.479 ( 0.626 0.514 -0.768) 1.116 2.509 ( 0.995 1.278 0.213) 1.634 2.523 ( 0.146 -0.125 -1.471) 1.484 2.560 ( -0.723 1.578 0.525) 1.814 2.580 ( -0.023 -1.863 1.530) 2.410 2.617 ( -1.368 -1.328 0.327) 1.934 2.631 ( 0.156 -0.569 -1.891) 1.981 2.647 ( 2.908 -0.468 -0.680) 3.023 2.671 ( -1.354 0.354 -0.828) 1.626 2.699 ( 0.746 0.886 -0.293) 1.195 2.717 ( -1.014 -0.480 -0.945) 1.467 2.771 ( -0.537 -0.371 0.571) 0.867 2.780 ( 0.480 0.415 0.516) 0.818 2.812 ( -0.004 1.893 2.585) 3.204 2.875 ( 0.294 2.008 0.064) 2.031 3.039 ( 0.437 0.366 1.105) 1.243 3.081 ( -0.654 0.646 -0.091) 0.924 3.101 ( 0.283 -0.393 -0.274) 0.556 3.126 ( 0.098 -0.172 -0.536) 0.571 3.304 ( 0.110 0.547 1.531) 1.629 3.333 ( -0.357 2.258 0.170) 2.293 3.348 ( -0.746 1.252 0.534) 1.552 3.420 ( 0.184 1.432 -2.293) 2.709 3.478 ( -2.657 1.411 -2.003) 3.614 3.484 ( 1.523 3.221 -1.692) 3.944 3.575 ( -0.319 -2.119 0.794) 2.285 3.600 ( -0.522 -0.543 0.806) 1.103 3.634 ( -1.502 -0.593 0.819) 1.811 3.692 ( 1.993 -0.262 1.575) 2.554 3.715 ( 1.493 -0.932 1.975) 2.646 3.725 ( -0.928 -0.581 1.493) 1.852 3.761 ( 0.540 0.387 2.577) 2.661 3.853 ( -0.747 0.215 1.089) 1.338 3.861 ( 2.894 0.107 1.189) 3.131 3.968 ( -0.129 -0.660 -2.954) 3.030 4.038 ( -1.668 0.106 -0.716) 1.819 4.094 ( -0.003 -0.629 -0.823) 1.036 4.112 ( 1.348 -0.464 0.671) 1.576 4.135 ( -1.198 -0.357 0.513) 1.351 4.151 ( -0.843 0.313 0.209) 0.923 4.212 ( 0.584 1.171 -1.850) 2.266 4.244 ( 0.856 -1.770 -1.728) 2.618 4.291 ( -0.619 -1.546 -1.096) 1.994 4.401 ( 0.569 -2.579 2.449) 3.601 4.518 ( -0.266 -6.752 -1.694) 6.967 4.759 ( -1.691 -2.285 1.407) 3.172 4.892 ( -1.467 -1.417 -3.746) 4.265 5.087 ( -1.545 2.712 0.727) 3.205 5.151 ( -0.981 5.030 2.681) 5.784 5.187 ( 2.325 2.727 -0.339) 3.600 5.281 ( 1.189 2.638 -2.759) 3.998 5.490 ( -0.298 6.448 5.418) 8.428 5.668 ( 2.981 -2.702 0.217) 4.029 5.850 ( 1.551 3.820 -4.272) 5.936 5.935 ( -3.796 5.458 -3.125) 7.345 6.250 ( -0.688 -1.733 2.810) 3.373 6.360 ( -3.215 0.203 0.347) 3.240 6.391 ( 1.449 1.017 1.006) 2.036 6.515 ( 2.219 -1.707 -1.403) 3.131 6.898 ( 3.982 -1.800 2.546) 5.058 6.967 ( -5.692 -2.873 3.738) 7.391 7.047 ( 0.509 -1.092 -3.757) 3.946 7.156 ( 0.099 -0.083 0.333) 0.357 7.162 ( 0.086 0.299 -0.164) 0.351 7.246 ( -0.196 -3.220 -1.682) 3.639 7.418 ( 0.463 -2.041 0.281) 2.111 7.531 ( -0.182 -0.541 1.310) 1.429 7.541 ( 2.131 0.580 -2.169) 3.095 7.565 ( 0.028 -0.072 -0.582) 0.587 ======================= Grid point 42 (20/40) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -6.033 6.382 7.125) 11.309 0.459 ( -7.710 7.650 5.818) 12.322 0.662 ( -2.522 1.427 2.548) 3.859 0.800 ( -1.547 10.474 -0.040) 10.588 0.830 ( 1.427 2.299 -1.188) 2.955 0.863 ( 4.629 2.554 1.920) 5.624 0.892 ( 0.481 0.618 -1.519) 1.709 0.929 ( 2.536 2.474 -2.739) 4.478 0.983 ( 2.204 4.636 -3.503) 6.215 0.996 ( 1.404 -1.785 0.249) 2.284 1.030 ( 4.390 0.821 -1.922) 4.862 1.087 ( 0.254 -0.921 -2.002) 2.218 1.138 ( 0.676 -0.046 0.519) 0.854 1.200 ( -2.515 0.723 0.005) 2.617 1.231 ( 2.255 -2.874 -0.782) 3.736 1.261 ( 0.264 -0.569 -0.421) 0.755 1.313 ( -2.630 -1.739 -1.551) 3.513 1.325 ( -0.538 -0.094 0.956) 1.101 1.358 ( 1.377 -1.110 2.118) 2.760 1.380 ( -0.195 -1.321 -0.869) 1.593 1.395 ( -0.947 0.368 1.140) 1.527 1.439 ( -0.720 -1.602 0.822) 1.940 1.453 ( 0.653 -1.484 -1.423) 2.157 1.487 ( 0.405 -1.419 0.485) 1.553 1.517 ( 0.488 -1.769 0.482) 1.898 1.549 ( 0.448 -1.392 3.066) 3.397 1.577 ( 1.138 -1.159 0.209) 1.637 1.594 ( -1.432 1.060 2.553) 3.114 1.650 ( 0.011 -0.934 0.392) 1.013 1.717 ( -3.637 -2.094 1.285) 4.389 1.732 ( 0.252 3.808 -0.899) 3.921 1.763 ( -1.712 -1.817 0.589) 2.565 1.830 ( -0.510 -0.579 -2.137) 2.272 1.851 ( 0.151 -0.387 -0.701) 0.816 1.883 ( -3.448 -2.259 -1.719) 4.466 1.903 ( 2.970 -0.116 -0.211) 2.980 1.941 ( -0.068 -3.043 -0.226) 3.052 1.985 ( -3.305 -0.312 -1.247) 3.546 2.044 ( -1.033 -0.892 -2.593) 2.931 2.059 ( 1.477 0.416 0.577) 1.639 2.076 ( 0.559 -1.262 -2.060) 2.480 2.104 ( 0.119 1.911 -1.148) 2.232 2.134 ( 4.306 0.205 2.092) 4.792 2.196 ( 1.723 0.401 0.916) 1.992 2.197 ( -3.209 1.027 0.220) 3.376 2.269 ( 1.921 -0.389 0.428) 2.006 2.307 ( 0.209 2.916 0.183) 2.929 2.310 ( -0.381 0.648 -0.807) 1.103 2.355 ( 2.728 0.741 3.292) 4.339 2.419 ( 2.080 2.541 0.130) 3.286 2.461 ( -0.525 -0.147 0.647) 0.847 2.495 ( -0.393 1.078 0.269) 1.179 2.515 ( 0.398 -0.035 -0.563) 0.691 2.532 ( 1.198 -0.881 -0.947) 1.763 2.550 ( -1.759 -0.380 -1.064) 2.091 2.591 ( 1.619 -0.185 -1.036) 1.931 2.616 ( 1.236 -0.280 0.685) 1.440 2.633 ( 2.006 -0.145 -0.443) 2.059 2.666 ( 0.798 -0.132 -0.306) 0.864 2.673 ( -1.235 -0.237 -0.685) 1.432 2.699 ( 0.377 -0.216 0.423) 0.607 2.720 ( 0.783 -1.245 -0.279) 1.496 2.747 ( -1.940 1.972 -0.127) 2.769 2.777 ( -0.285 -2.423 0.927) 2.610 2.821 ( -0.808 2.843 1.870) 3.497 2.855 ( -2.114 2.578 -0.517) 3.374 3.052 ( -0.355 0.126 0.174) 0.415 3.058 ( -0.847 0.730 0.544) 1.243 3.105 ( 0.222 0.041 0.029) 0.228 3.130 ( 0.623 0.115 -0.473) 0.791 3.288 ( -1.892 1.379 0.962) 2.531 3.341 ( 1.812 2.209 1.206) 3.101 3.364 ( 1.399 0.573 -0.426) 1.571 3.411 ( -2.032 3.455 -0.559) 4.047 3.428 ( 0.782 1.376 -1.616) 2.262 3.508 ( 0.568 0.200 -0.192) 0.632 3.540 ( -1.760 -0.499 0.645) 1.940 3.599 ( -2.546 -0.163 2.523) 3.588 3.616 ( 0.654 -2.011 0.390) 2.151 3.685 ( -1.383 -1.036 -1.038) 2.015 3.710 ( -0.280 -1.335 0.362) 1.411 3.777 ( -0.497 -1.040 5.186) 5.312 3.803 ( 2.567 -1.824 0.467) 3.183 3.824 ( -1.765 0.815 -0.886) 2.137 3.909 ( -1.764 -1.852 -1.724) 3.085 3.953 ( 2.681 1.026 -0.993) 3.038 4.025 ( 0.547 0.895 0.400) 1.123 4.091 ( -1.034 -1.254 -0.673) 1.759 4.109 ( 0.526 2.063 0.164) 2.135 4.145 ( 0.017 -0.425 0.613) 0.746 4.158 ( 1.920 -0.389 0.756) 2.099 4.214 ( 0.868 0.866 -1.839) 2.210 4.258 ( 1.308 -1.104 -0.924) 1.945 4.282 ( 1.211 -0.630 -0.393) 1.421 4.406 ( -1.998 -3.330 2.260) 4.493 4.471 ( -3.477 -5.795 -3.001) 7.394 4.751 ( -0.057 -0.925 3.312) 3.439 4.867 ( 1.285 -0.276 -1.775) 2.209 5.037 ( -3.925 2.704 1.476) 4.990 5.135 ( -1.210 4.121 1.969) 4.725 5.214 ( -0.095 4.083 -1.426) 4.325 5.288 ( 0.770 2.310 -2.505) 3.493 5.505 ( -0.034 3.372 2.292) 4.077 5.734 ( 1.424 -2.391 1.947) 3.397 5.831 ( -0.246 3.055 -4.446) 5.400 5.922 ( 3.801 1.315 -1.654) 4.349 6.248 ( -1.174 -0.862 2.564) 2.948 6.324 ( 0.394 0.366 -1.136) 1.257 6.423 ( 1.276 0.403 0.407) 1.399 6.560 ( 3.110 2.962 -0.044) 4.295 6.866 ( -5.667 -1.136 1.406) 5.948 6.981 ( -1.209 -1.222 -2.555) 3.080 6.984 ( -0.398 -0.709 0.762) 1.114 7.153 ( -0.407 0.216 0.149) 0.484 7.163 ( -0.084 0.323 -0.044) 0.337 7.251 ( 1.199 -3.281 -0.618) 3.547 7.433 ( 0.808 -2.419 0.859) 2.691 7.530 ( -0.549 -0.136 0.211) 0.604 7.562 ( 0.061 -0.207 -0.433) 0.484 7.567 ( 0.870 -1.817 -1.151) 2.320 ======================= Grid point 43 (21/40) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -0.052 7.037 5.650) 9.025 0.599 ( 2.262 7.212 2.124) 7.852 0.722 ( -2.287 6.826 5.734) 9.204 0.828 ( -0.475 0.202 -1.213) 1.318 0.908 ( 1.327 -1.130 0.123) 1.747 0.914 ( -2.897 1.183 -1.505) 3.472 0.985 ( -0.819 2.983 -5.563) 6.365 1.008 ( 0.308 -1.495 0.627) 1.650 1.050 ( 1.910 3.139 -3.873) 5.338 1.071 ( 2.082 0.205 -3.208) 3.830 1.087 ( -2.414 0.994 -2.756) 3.796 1.131 ( -1.235 -1.158 -0.082) 1.695 1.140 ( 0.704 1.590 -1.368) 2.213 1.180 ( 0.454 -1.218 0.444) 1.374 1.201 ( 1.919 2.898 -0.690) 3.543 1.244 ( 0.764 2.752 0.591) 2.917 1.270 ( 1.210 -2.389 -1.720) 3.183 1.284 ( -2.865 -0.422 0.537) 2.945 1.324 ( -1.475 -0.995 0.755) 1.932 1.336 ( 0.042 0.445 -0.465) 0.644 1.351 ( 0.998 -3.510 1.295) 3.872 1.411 ( 2.127 -1.848 0.537) 2.869 1.435 ( 1.741 -1.814 3.138) 4.021 1.458 ( 0.373 1.014 4.338) 4.470 1.520 ( -0.680 -1.988 3.614) 4.181 1.560 ( 0.263 -0.464 1.457) 1.552 1.580 ( -0.304 -0.541 0.605) 0.867 1.608 ( 0.463 -0.797 -1.033) 1.384 1.626 ( 0.040 -4.170 -1.295) 4.367 1.678 ( -0.830 4.047 2.352) 4.753 1.695 ( -0.475 -0.917 -1.264) 1.632 1.746 ( -0.390 -3.342 -1.506) 3.686 1.766 ( 0.068 1.128 0.695) 1.327 1.809 ( 1.075 -0.854 0.843) 1.611 1.843 ( 0.002 -0.063 0.742) 0.745 1.898 ( 0.481 -1.602 -1.955) 2.573 1.918 ( -3.111 -0.041 -2.145) 3.779 1.955 ( -0.707 0.398 -2.930) 3.040 2.035 ( 1.651 -0.644 -1.311) 2.204 2.058 ( -1.797 0.768 -0.785) 2.106 2.069 ( 0.644 0.742 0.884) 1.321 2.102 ( 0.064 -0.074 -1.124) 1.128 2.154 ( -1.258 1.701 0.892) 2.296 2.199 ( 3.609 -0.390 1.689) 4.004 2.256 ( 0.346 -1.683 -0.346) 1.753 2.302 ( -0.790 -1.620 -0.856) 1.995 2.318 ( 0.687 3.347 0.472) 3.449 2.379 ( -1.932 -0.476 2.127) 2.913 2.405 ( 0.897 1.941 -1.656) 2.705 2.410 ( -0.194 -2.501 1.529) 2.938 2.443 ( -3.162 1.609 -2.743) 4.484 2.462 ( -0.566 1.062 0.852) 1.475 2.501 ( 0.160 -0.200 -0.411) 0.485 2.560 ( 1.595 0.596 -0.745) 1.859 2.566 ( 0.828 -2.084 -2.960) 3.714 2.574 ( -0.363 -0.883 -0.923) 1.328 2.629 ( 0.187 0.564 0.743) 0.951 2.642 ( -0.191 -0.082 0.753) 0.781 2.658 ( -0.296 0.115 0.434) 0.537 2.669 ( 1.369 0.238 0.342) 1.431 2.691 ( -0.320 -0.532 1.723) 1.831 2.713 ( 0.628 -1.739 1.359) 2.294 2.757 ( -0.612 0.785 -0.004) 0.995 2.763 ( 0.290 0.488 0.143) 0.585 2.857 ( -0.758 1.893 0.654) 2.142 2.885 ( -0.411 1.501 -0.595) 1.666 3.041 ( -0.223 -0.003 -0.207) 0.305 3.054 ( 0.332 -0.489 -0.264) 0.647 3.108 ( -0.296 0.350 0.522) 0.695 3.130 ( 0.255 -0.540 0.407) 0.722 3.358 ( 1.239 3.610 1.395) 4.063 3.387 ( -1.654 2.684 -0.386) 3.176 3.435 ( 2.669 0.623 0.658) 2.819 3.445 ( -1.186 1.664 0.304) 2.066 3.465 ( -0.981 -0.579 0.947) 1.481 3.479 ( 1.554 0.449 0.606) 1.727 3.539 ( -0.597 0.683 0.342) 0.970 3.581 ( 0.220 2.822 -1.363) 3.142 3.618 ( 0.672 -1.003 2.152) 2.467 3.640 ( 0.053 -1.171 -0.233) 1.195 3.667 ( -0.196 -2.345 0.142) 2.357 3.715 ( -1.575 -2.620 -1.383) 3.355 3.751 ( -1.470 0.763 1.424) 2.184 3.832 ( 0.041 -1.127 -2.209) 2.480 3.907 ( -0.550 2.804 0.269) 2.870 4.001 ( 1.069 0.387 -1.653) 2.006 4.044 ( -0.691 -1.006 0.885) 1.508 4.065 ( 0.805 0.199 1.174) 1.438 4.134 ( -0.636 0.241 1.144) 1.331 4.148 ( -0.122 -0.414 1.748) 1.800 4.165 ( -1.091 -1.756 1.245) 2.414 4.224 ( 0.847 -0.648 -1.949) 2.221 4.236 ( 0.321 0.620 -2.810) 2.896 4.277 ( -0.894 -1.452 -1.118) 2.039 4.306 ( 2.076 -3.304 0.748) 3.973 4.349 ( -0.265 -3.538 -0.349) 3.565 4.804 ( -0.099 1.905 2.631) 3.249 4.903 ( 1.810 -1.362 -0.237) 2.277 5.106 ( 2.746 4.531 1.366) 5.471 5.211 ( -0.939 3.545 0.756) 3.745 5.242 ( -0.705 0.918 -3.902) 4.070 5.294 ( -0.175 0.439 -1.258) 1.344 5.578 ( -0.506 3.631 2.375) 4.368 5.659 ( -5.703 0.454 2.612) 6.289 5.872 ( 1.074 1.118 -0.059) 1.552 5.964 ( 4.423 -3.478 0.719) 5.673 6.247 ( -0.306 1.197 -0.711) 1.425 6.337 ( 2.480 -2.573 -3.926) 5.309 6.502 ( 1.720 3.052 1.348) 3.753 6.568 ( -4.788 0.410 0.473) 4.829 6.874 ( -0.085 1.683 0.338) 1.719 6.956 ( 1.024 -0.404 -0.232) 1.125 6.983 ( 1.734 1.227 -3.196) 3.838 7.151 ( -0.359 -1.615 -2.342) 2.867 7.161 ( -0.135 -0.373 0.070) 0.403 7.174 ( 1.661 -2.769 -2.085) 3.843 7.401 ( -2.589 -0.044 4.378) 5.086 7.486 ( -1.544 -2.832 0.761) 3.314 7.532 ( 0.150 0.329 0.402) 0.541 7.555 ( 0.292 -0.592 -0.289) 0.721 ======================= Grid point 44 (22/40) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -0.418 3.530 3.640) 5.088 0.672 ( 2.501 5.413 0.752) 6.010 0.745 ( 0.405 5.731 7.132) 9.158 0.778 ( -3.689 3.315 -1.830) 5.286 0.838 ( -2.049 0.020 -0.172) 2.056 0.900 ( -0.158 1.805 -4.394) 4.753 0.942 ( -0.903 0.441 -0.641) 1.192 0.973 ( -4.023 1.439 -2.542) 4.972 1.002 ( -2.071 2.281 -0.733) 3.166 1.053 ( -0.538 0.684 -3.297) 3.410 1.062 ( -0.607 0.241 -2.043) 2.145 1.105 ( 0.075 -2.936 -2.279) 3.718 1.141 ( 0.059 0.430 0.838) 0.944 1.202 ( -0.148 -1.085 1.367) 1.752 1.211 ( -1.054 -3.686 -2.665) 4.669 1.253 ( 1.105 3.766 2.751) 4.793 1.258 ( 2.119 -1.122 0.336) 2.421 1.308 ( 0.610 2.734 -1.539) 3.196 1.344 ( 1.515 0.819 2.401) 2.955 1.346 ( 1.422 -1.283 -0.530) 1.987 1.387 ( 0.039 -0.584 -0.334) 0.674 1.434 ( -0.641 -0.909 2.298) 2.553 1.474 ( 1.702 -3.265 -0.688) 3.746 1.509 ( 1.782 1.771 3.038) 3.943 1.534 ( -0.919 -2.434 1.174) 2.855 1.556 ( -0.811 -3.706 1.645) 4.135 1.576 ( -1.302 -1.502 -0.576) 2.070 1.601 ( 1.710 1.025 2.187) 2.959 1.624 ( -0.420 -3.097 -0.673) 3.197 1.640 ( -1.753 3.862 1.438) 4.478 1.684 ( -0.835 -2.091 -3.029) 3.774 1.725 ( 0.344 -0.859 -0.669) 1.142 1.792 ( 0.711 -1.972 -0.741) 2.223 1.822 ( -1.955 0.598 2.006) 2.864 1.851 ( 0.747 1.453 -0.088) 1.636 1.896 ( 2.292 2.228 -0.955) 3.336 1.904 ( 0.086 -3.004 -1.410) 3.320 1.939 ( 2.219 2.076 -1.676) 3.470 2.035 ( 0.048 0.713 -1.602) 1.754 2.058 ( 0.625 1.456 -0.361) 1.625 2.092 ( 1.027 -0.355 1.109) 1.552 2.130 ( 2.471 -1.350 1.871) 3.381 2.136 ( -1.460 0.485 1.075) 1.877 2.185 ( -2.198 0.181 -1.152) 2.489 2.246 ( -1.272 -2.714 -0.479) 3.036 2.297 ( -0.238 -2.487 -0.318) 2.518 2.323 ( -1.107 2.076 -2.334) 3.314 2.365 ( -0.567 3.286 1.755) 3.769 2.382 ( -0.319 3.964 -1.285) 4.179 2.430 ( 1.231 -1.205 1.845) 2.524 2.447 ( 2.249 -0.554 2.311) 3.272 2.477 ( 0.353 -0.392 -0.488) 0.718 2.501 ( 0.316 -1.098 -0.686) 1.333 2.533 ( -1.375 0.116 -0.864) 1.628 2.549 ( -0.345 -0.534 -0.317) 0.710 2.584 ( 0.560 -2.567 -1.732) 3.147 2.596 ( -1.910 -0.049 0.316) 1.936 2.614 ( -1.386 -0.877 -0.515) 1.719 2.665 ( -2.105 2.105 0.962) 3.128 2.693 ( 0.615 -0.006 -0.617) 0.871 2.710 ( 0.961 0.046 0.472) 1.072 2.728 ( 0.022 -0.423 0.490) 0.648 2.744 ( 0.152 0.307 0.141) 0.370 2.770 ( 0.111 -0.515 0.449) 0.693 2.856 ( -0.079 2.129 1.294) 2.493 2.892 ( 1.210 1.324 -0.199) 1.805 3.038 ( 0.087 0.428 -0.158) 0.464 3.067 ( 0.943 -0.700 -0.241) 1.199 3.107 ( -0.211 0.669 0.640) 0.950 3.129 ( -0.488 -0.283 -0.030) 0.565 3.351 ( -1.170 3.215 0.380) 3.442 3.386 ( 0.203 2.992 0.531) 3.045 3.415 ( -1.741 1.873 0.882) 2.705 3.437 ( -1.022 -1.078 -0.567) 1.590 3.507 ( 1.573 -1.032 0.310) 1.907 3.521 ( 3.454 0.832 -1.193) 3.748 3.543 ( 0.198 1.627 0.146) 1.645 3.586 ( 0.902 2.525 -0.402) 2.711 3.631 ( -0.091 -1.199 1.225) 1.717 3.645 ( -0.078 -0.868 0.186) 0.892 3.679 ( 1.020 -2.137 -0.241) 2.380 3.694 ( 0.466 -2.565 0.731) 2.708 3.741 ( -0.431 1.950 2.040) 2.854 3.828 ( 0.945 -1.060 -1.774) 2.272 3.897 ( -0.806 2.795 1.108) 3.113 3.991 ( -0.493 1.078 -1.935) 2.269 4.045 ( -0.576 -2.614 1.968) 3.323 4.078 ( -0.918 -1.861 -0.660) 2.177 4.098 ( -1.528 0.919 0.926) 2.009 4.142 ( -0.264 0.585 0.924) 1.125 4.176 ( -0.050 -0.894 2.318) 2.485 4.216 ( -0.020 0.135 -2.285) 2.289 4.234 ( 0.811 1.277 -2.158) 2.636 4.264 ( -0.154 -1.616 -1.346) 2.108 4.324 ( 0.188 -2.923 0.685) 3.008 4.368 ( 1.493 -5.813 -0.490) 6.022 4.770 ( -3.612 0.681 1.681) 4.042 4.890 ( -2.181 -3.140 -1.443) 4.086 5.167 ( 0.062 2.809 -0.555) 2.864 5.194 ( 1.319 1.690 -2.275) 3.126 5.251 ( 2.414 4.857 0.463) 5.443 5.313 ( 2.281 1.527 -1.146) 2.975 5.588 ( -0.107 5.300 5.640) 7.740 5.626 ( 0.257 1.030 2.556) 2.768 5.897 ( 2.302 2.195 -2.359) 3.960 6.070 ( 4.564 -3.883 -0.496) 6.012 6.220 ( -1.778 1.780 -1.095) 2.743 6.347 ( 0.854 -4.060 -4.270) 5.954 6.443 ( -5.406 2.797 1.142) 6.193 6.505 ( -3.795 0.642 2.441) 4.558 6.841 ( -0.819 1.832 -0.254) 2.023 6.953 ( -2.630 -3.297 1.639) 4.525 7.020 ( 3.154 1.024 -3.109) 4.545 7.135 ( 0.449 -2.251 -2.065) 3.087 7.164 ( 0.295 0.241 -0.013) 0.381 7.187 ( 1.095 -2.302 -3.080) 3.998 7.395 ( -0.500 0.811 4.208) 4.314 7.486 ( 0.205 -2.486 2.008) 3.202 7.540 ( 0.633 0.479 -0.168) 0.811 7.561 ( 0.335 -0.466 -0.282) 0.639 ======================= Grid point 45 (23/40) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -1.515 1.822 0.347) 2.395 0.602 ( -4.935 2.060 0.514) 5.372 0.773 ( -2.091 4.252 2.481) 5.349 0.821 ( 3.054 2.402 3.445) 5.193 0.843 ( 3.782 2.631 -0.813) 4.679 0.891 ( 0.097 1.219 -2.859) 3.109 0.920 ( 2.253 4.087 -1.573) 4.925 0.927 ( 0.269 2.743 0.117) 2.758 0.975 ( 0.114 0.742 -2.600) 2.706 0.998 ( -0.854 -0.008 -2.821) 2.947 1.052 ( 1.251 0.986 -1.811) 2.412 1.118 ( 2.117 -0.822 -2.745) 3.562 1.157 ( -2.362 0.507 0.938) 2.591 1.169 ( 0.333 -3.036 -0.270) 3.067 1.229 ( 1.686 1.386 0.645) 2.276 1.275 ( -1.016 -1.842 2.077) 2.956 1.288 ( -0.613 0.413 0.271) 0.787 1.320 ( 2.627 -0.317 1.157) 2.888 1.357 ( 0.008 0.756 0.818) 1.114 1.369 ( -1.123 0.563 1.081) 1.658 1.389 ( 1.527 -0.783 -1.419) 2.227 1.427 ( -2.577 -0.596 1.500) 3.041 1.453 ( -3.960 -1.278 1.237) 4.341 1.479 ( 0.625 -2.870 -0.275) 2.950 1.518 ( -0.781 0.488 -0.291) 0.966 1.548 ( -3.327 -0.899 -2.451) 4.229 1.550 ( -3.925 -1.103 -0.188) 4.081 1.571 ( -0.102 -1.327 -0.864) 1.587 1.656 ( 0.025 3.230 3.239) 4.575 1.665 ( 1.518 -3.493 0.518) 3.844 1.697 ( 5.032 -1.748 0.620) 5.363 1.747 ( -2.229 -3.230 -2.024) 4.416 1.775 ( 3.246 -3.039 -0.248) 4.454 1.827 ( 0.308 1.525 -0.376) 1.601 1.844 ( -1.369 1.209 2.217) 2.872 1.894 ( -0.555 1.459 1.150) 1.939 1.935 ( 0.973 1.231 -1.624) 2.258 1.973 ( 2.093 0.105 -1.660) 2.674 2.043 ( 1.781 1.041 -0.413) 2.104 2.067 ( -1.933 -0.907 2.083) 2.983 2.092 ( -0.774 -1.712 -0.412) 1.923 2.120 ( -1.049 1.297 0.031) 1.668 2.147 ( 1.377 -0.791 -1.841) 2.431 2.204 ( 2.175 1.908 1.105) 3.097 2.213 ( -2.044 -0.461 -0.852) 2.262 2.276 ( 0.254 -0.114 2.154) 2.172 2.318 ( 0.669 1.181 0.953) 1.658 2.358 ( 0.863 1.289 -1.294) 2.020 2.401 ( -0.753 0.081 -1.255) 1.465 2.419 ( -2.733 2.160 -0.670) 3.547 2.462 ( 0.812 0.578 0.849) 1.309 2.487 ( 0.816 -0.159 -0.272) 0.874 2.505 ( 0.969 -0.482 0.905) 1.410 2.532 ( 0.093 0.318 -0.130) 0.356 2.555 ( 0.571 -0.003 1.486) 1.592 2.571 ( 0.915 -1.347 0.952) 1.887 2.589 ( -1.237 0.328 -0.388) 1.338 2.608 ( -0.135 -1.163 -1.941) 2.267 2.640 ( 1.786 0.060 -0.530) 1.865 2.674 ( -2.684 -0.635 -1.089) 2.965 2.707 ( 0.449 0.693 -0.130) 0.836 2.726 ( -0.641 1.233 -0.279) 1.417 2.758 ( 0.351 -0.161 0.134) 0.409 2.774 ( -0.306 -1.243 0.831) 1.526 2.862 ( -0.201 1.688 1.690) 2.397 2.909 ( 0.357 0.555 -0.083) 0.665 3.044 ( 0.456 0.273 0.216) 0.574 3.076 ( -0.077 -0.806 -0.330) 0.874 3.107 ( -0.193 0.491 0.513) 0.736 3.119 ( -0.281 -0.413 0.006) 0.499 3.337 ( -0.891 2.495 0.774) 2.760 3.381 ( -0.861 1.223 -1.004) 1.802 3.392 ( 0.033 2.904 0.690) 2.985 3.426 ( 0.247 0.643 -0.530) 0.869 3.516 ( -1.147 -0.081 -0.241) 1.175 3.537 ( 0.077 1.095 -0.145) 1.108 3.559 ( 1.990 0.206 -2.180) 2.958 3.576 ( -1.457 0.930 -1.211) 2.111 3.633 ( -1.568 -0.063 1.906) 2.469 3.677 ( 0.522 -1.745 1.354) 2.269 3.683 ( 1.177 -1.347 1.167) 2.136 3.709 ( 0.053 -1.409 -0.189) 1.423 3.762 ( 0.453 1.117 3.303) 3.516 3.848 ( 1.323 -1.469 -0.468) 2.031 3.894 ( 0.094 3.118 1.215) 3.348 3.971 ( -0.161 0.832 -1.687) 1.888 4.026 ( -1.635 -1.401 0.824) 2.306 4.062 ( 1.014 -2.486 -0.504) 2.732 4.108 ( 0.588 0.426 0.593) 0.937 4.140 ( -0.858 0.706 1.486) 1.856 4.163 ( -1.680 0.891 0.762) 2.049 4.219 ( 1.422 0.251 -2.095) 2.544 4.236 ( 0.850 0.835 -2.136) 2.446 4.256 ( 0.249 -1.462 -0.999) 1.788 4.334 ( -0.045 -3.633 1.251) 3.843 4.376 ( -0.120 -6.053 -0.674) 6.092 4.727 ( -1.205 -0.171 1.063) 1.616 4.838 ( -0.786 -3.618 -3.235) 4.917 5.151 ( -1.207 2.885 -0.782) 3.223 5.212 ( 1.991 0.019 -1.734) 2.641 5.268 ( -1.126 5.157 0.414) 5.294 5.340 ( 0.985 2.045 -1.136) 2.538 5.632 ( -1.412 5.194 4.937) 7.303 5.682 ( 2.634 3.575 8.481) 9.574 5.917 ( 1.727 3.219 -6.504) 7.460 6.024 ( -5.732 2.452 -3.595) 7.197 6.225 ( 1.399 -0.695 0.086) 1.565 6.312 ( -1.242 -3.723 -3.197) 5.063 6.421 ( 0.484 0.829 2.446) 2.627 6.470 ( 1.555 -2.334 1.345) 3.110 6.859 ( 1.791 -1.293 0.844) 2.364 6.900 ( -2.769 -2.709 0.253) 3.882 7.040 ( 0.522 0.641 -2.308) 2.451 7.142 ( 1.224 -2.490 -1.532) 3.170 7.167 ( 0.005 0.180 -0.283) 0.335 7.182 ( 0.448 -1.466 -2.759) 3.156 7.417 ( -0.417 1.519 4.193) 4.479 7.504 ( 0.100 -1.846 2.458) 3.076 7.548 ( 0.302 0.239 -0.667) 0.770 7.561 ( -0.061 -0.319 -0.508) 0.604 ======================= Grid point 46 (24/40) ======================= q-point: (-0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -1.317 6.314 3.434) 7.307 0.584 ( -0.974 3.727 1.837) 4.267 0.739 ( -1.714 5.740 2.146) 6.363 0.845 ( -1.751 -0.157 1.737) 2.471 0.888 ( 1.044 -0.224 -1.295) 1.678 0.917 ( 3.162 2.989 -1.805) 4.711 0.962 ( 2.356 -0.577 -0.301) 2.444 0.972 ( 4.488 2.908 -0.130) 5.350 1.009 ( 4.109 3.911 -4.496) 7.239 1.029 ( 4.745 -0.015 -2.722) 5.470 1.079 ( 1.640 1.407 -1.993) 2.939 1.116 ( 1.472 -1.250 -2.494) 3.154 1.147 ( -0.132 1.835 1.605) 2.441 1.175 ( 1.005 -0.372 -0.059) 1.073 1.226 ( -2.183 -0.573 -0.673) 2.355 1.253 ( -1.949 2.576 0.306) 3.244 1.300 ( -3.226 0.601 -1.953) 3.818 1.327 ( 1.185 -1.142 2.188) 2.738 1.343 ( -1.641 -1.883 -0.162) 2.503 1.356 ( -2.113 0.530 -0.283) 2.197 1.367 ( 1.163 -0.967 -1.570) 2.181 1.383 ( -3.200 -1.319 2.237) 4.122 1.410 ( -1.828 -1.826 2.960) 3.929 1.462 ( -3.120 -0.695 2.558) 4.094 1.503 ( -0.473 -2.097 2.492) 3.291 1.528 ( 2.402 0.659 -0.700) 2.587 1.559 ( 1.611 -0.180 0.610) 1.732 1.572 ( 2.872 -1.776 0.033) 3.377 1.645 ( -1.073 -2.639 -1.212) 3.096 1.690 ( -1.415 2.729 3.028) 4.315 1.707 ( 0.277 -3.784 -2.272) 4.422 1.736 ( -0.788 -1.846 -0.793) 2.158 1.796 ( -0.820 -2.255 1.038) 2.615 1.832 ( -2.313 -2.170 -0.137) 3.174 1.844 ( 1.277 1.002 -0.612) 1.735 1.890 ( 0.301 1.081 -0.235) 1.147 1.952 ( 1.797 1.720 -1.025) 2.690 1.984 ( -1.690 -0.049 0.086) 1.693 2.027 ( -0.373 -3.352 1.548) 3.711 2.052 ( -0.150 0.809 -1.632) 1.828 2.108 ( 2.748 -0.530 0.626) 2.867 2.119 ( 0.437 3.232 -0.124) 3.264 2.124 ( -2.910 -2.837 -3.611) 5.437 2.176 ( -0.450 1.900 -1.720) 2.602 2.228 ( 0.024 -0.137 2.978) 2.982 2.308 ( -1.779 1.416 -1.627) 2.796 2.328 ( 0.727 2.287 1.733) 2.960 2.368 ( 1.835 0.246 1.026) 2.116 2.398 ( 1.515 3.435 0.153) 3.757 2.413 ( 1.656 -2.828 0.622) 3.336 2.475 ( -1.095 1.272 1.397) 2.183 2.502 ( -0.690 0.337 -0.073) 0.771 2.514 ( -1.726 1.022 -0.918) 2.206 2.539 ( -0.240 0.452 -1.093) 1.207 2.552 ( -0.115 -1.062 -2.861) 3.054 2.553 ( 1.897 -0.585 -0.605) 2.075 2.589 ( 1.985 -1.403 1.181) 2.703 2.622 ( 1.419 -0.081 -0.322) 1.458 2.656 ( 0.712 -0.302 0.123) 0.783 2.678 ( 1.052 -1.088 0.553) 1.611 2.695 ( -0.846 0.210 0.239) 0.903 2.719 ( -1.595 1.165 0.162) 1.981 2.748 ( -0.319 -0.247 0.398) 0.567 2.768 ( -0.223 0.027 0.017) 0.225 2.867 ( -0.560 1.305 1.435) 2.019 2.903 ( -0.755 0.770 -0.415) 1.156 3.048 ( -0.291 -0.272 -0.032) 0.400 3.062 ( -0.774 -0.442 -0.365) 0.963 3.109 ( 0.020 0.121 0.428) 0.445 3.121 ( 0.245 -0.689 0.461) 0.864 3.332 ( 0.256 2.799 0.882) 2.946 3.381 ( 1.252 1.271 0.463) 1.843 3.403 ( 0.439 2.682 0.207) 2.725 3.441 ( 1.473 0.514 0.049) 1.561 3.479 ( -2.107 1.930 -0.698) 2.941 3.517 ( -2.898 0.017 -0.047) 2.898 3.548 ( -0.431 0.616 0.291) 0.806 3.581 ( 1.339 0.585 -1.587) 2.157 3.606 ( -1.765 0.123 1.996) 2.667 3.668 ( -1.394 -1.547 0.323) 2.107 3.671 ( -1.417 -1.163 0.078) 1.835 3.730 ( 0.830 -3.473 -0.228) 3.578 3.773 ( -1.606 0.628 2.782) 3.273 3.846 ( -0.270 -0.767 -1.557) 1.757 3.911 ( 0.192 2.111 0.350) 2.148 3.978 ( 1.640 0.832 -1.154) 2.171 4.027 ( 1.116 -0.213 1.406) 1.808 4.070 ( -0.478 -0.613 -1.486) 1.677 4.123 ( 0.741 -0.522 1.749) 1.970 4.141 ( -0.694 -0.010 0.981) 1.202 4.151 ( 0.799 0.203 1.956) 2.123 4.225 ( 0.417 0.284 -1.974) 2.038 4.245 ( 1.021 -0.134 -2.751) 2.937 4.263 ( 1.528 -0.773 -0.726) 1.860 4.319 ( -2.314 -4.206 0.395) 4.817 4.363 ( -0.714 -4.411 -0.324) 4.480 4.750 ( 2.632 1.050 1.842) 3.380 4.846 ( 3.159 -1.905 -1.623) 4.030 5.112 ( -2.203 3.985 -0.214) 4.559 5.235 ( -2.281 4.732 1.218) 5.392 5.246 ( 2.282 -1.080 -2.394) 3.479 5.329 ( -1.411 0.641 -1.237) 1.983 5.604 ( -3.582 6.011 3.236) 7.709 5.738 ( -3.452 1.716 7.608) 8.529 5.872 ( -0.721 1.164 -4.503) 4.707 5.934 ( -1.257 -0.326 -1.884) 2.288 6.244 ( 0.823 0.509 -0.219) 0.992 6.307 ( 2.645 -1.625 -3.584) 4.742 6.445 ( 2.114 1.795 0.935) 2.927 6.569 ( 4.433 -2.184 1.690) 5.223 6.853 ( -0.607 0.242 -0.063) 0.657 6.918 ( 2.542 -2.575 1.140) 3.793 7.013 ( -1.112 1.901 -3.896) 4.475 7.157 ( 0.924 -2.237 -0.763) 2.538 7.162 ( 0.076 -0.604 -1.142) 1.294 7.173 ( -0.034 -1.396 -1.811) 2.287 7.420 ( -1.821 1.033 3.986) 4.503 7.513 ( -0.912 -2.499 2.111) 3.396 7.537 ( -0.903 0.170 -0.671) 1.137 7.556 ( -0.079 -0.473 -0.466) 0.669 ======================= Grid point 47 (25/40) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 1.269 -1.306 1.237) 2.201 0.667 ( 1.269 1.306 1.237) 2.201 0.850 ( 1.225 -1.433 2.147) 2.857 0.850 ( 1.225 1.433 2.147) 2.857 0.884 ( -2.962 -3.737 2.831) 5.546 0.884 ( -2.962 3.737 2.831) 5.546 1.001 ( -0.874 -3.558 -2.202) 4.275 1.001 ( -0.874 3.558 -2.202) 4.275 1.065 ( -1.546 -2.275 -4.943) 5.657 1.065 ( -1.546 2.275 -4.943) 5.657 1.113 ( 2.338 -1.397 -3.220) 4.217 1.113 ( 2.338 1.397 -3.220) 4.217 1.151 ( 0.127 -0.627 -1.788) 1.899 1.151 ( 0.127 0.627 -1.788) 1.899 1.201 ( 0.577 -2.101 -0.857) 2.341 1.201 ( 0.577 2.101 -0.857) 2.341 1.301 ( 0.708 -0.883 0.786) 1.378 1.301 ( 0.708 0.883 0.786) 1.378 1.324 ( -0.176 -1.812 1.798) 2.559 1.324 ( -0.176 1.812 1.798) 2.559 1.380 ( 1.599 -2.352 2.720) 3.935 1.380 ( 1.599 2.352 2.720) 3.935 1.451 ( -1.116 -2.866 2.165) 3.761 1.451 ( -1.116 2.866 2.165) 3.761 1.510 ( -1.069 -3.487 0.011) 3.648 1.510 ( -1.069 3.487 0.011) 3.648 1.586 ( 0.233 -0.293 -1.049) 1.114 1.586 ( 0.233 0.293 -1.049) 1.114 1.640 ( 1.067 -4.260 0.642) 4.438 1.640 ( 1.067 4.260 0.642) 4.438 1.721 ( 1.615 -2.075 -0.485) 2.674 1.721 ( 1.615 2.075 -0.485) 2.674 1.811 ( -0.669 -3.899 1.316) 4.169 1.811 ( -0.669 3.899 1.316) 4.169 1.829 ( -0.737 -3.373 1.613) 3.811 1.829 ( -0.737 3.373 1.613) 3.811 1.949 ( -2.704 -3.130 -1.998) 4.594 1.949 ( -2.704 3.130 -1.998) 4.594 2.042 ( 2.314 -1.988 -1.412) 3.361 2.042 ( 2.314 1.988 -1.412) 3.361 2.093 ( 0.295 -1.175 0.619) 1.360 2.093 ( 0.295 1.175 0.619) 1.360 2.209 ( 2.015 -1.580 0.197) 2.568 2.209 ( 2.015 1.580 0.197) 2.568 2.222 ( -3.000 -2.965 0.264) 4.226 2.222 ( -3.000 2.965 0.264) 4.226 2.355 ( 1.184 -2.049 -0.416) 2.403 2.355 ( 1.184 2.049 -0.416) 2.403 2.408 ( -0.810 -1.092 -0.582) 1.479 2.408 ( -0.810 1.092 -0.582) 1.479 2.487 ( -0.146 -0.842 0.591) 1.039 2.487 ( -0.146 0.842 0.591) 1.039 2.513 ( -1.404 -2.970 -3.751) 4.986 2.513 ( -1.404 2.970 -3.751) 4.986 2.573 ( -0.013 -0.166 -0.338) 0.376 2.573 ( -0.013 0.166 -0.338) 0.376 2.640 ( -0.011 -0.736 1.625) 1.784 2.640 ( -0.011 0.736 1.625) 1.784 2.663 ( -0.099 -0.418 0.002) 0.429 2.663 ( -0.099 0.418 0.002) 0.429 2.690 ( 1.051 -0.523 1.840) 2.182 2.690 ( 1.051 0.523 1.840) 2.182 2.767 ( -0.121 -0.137 -0.400) 0.440 2.767 ( -0.121 0.137 -0.400) 0.440 2.883 ( -0.144 -1.002 0.137) 1.022 2.883 ( -0.144 1.002 0.137) 1.022 3.043 ( 0.190 -0.314 -0.414) 0.554 3.043 ( 0.190 0.314 -0.414) 0.554 3.118 ( 0.059 -0.556 1.144) 1.273 3.118 ( 0.059 0.556 1.144) 1.273 3.419 ( 1.711 -1.921 1.377) 2.918 3.419 ( 1.711 1.921 1.377) 2.918 3.439 ( -1.452 -1.710 0.319) 2.266 3.439 ( -1.452 1.710 0.319) 2.266 3.476 ( 0.100 -1.053 -0.270) 1.091 3.476 ( 0.100 1.053 -0.270) 1.091 3.578 ( 0.203 -2.577 1.189) 2.845 3.578 ( 0.203 2.577 1.189) 2.845 3.623 ( -0.053 -0.828 0.332) 0.893 3.623 ( -0.053 0.828 0.332) 0.893 3.659 ( -0.578 -2.014 -0.741) 2.222 3.659 ( -0.578 2.014 -0.741) 2.222 3.791 ( -0.269 -2.382 -1.054) 2.619 3.791 ( -0.269 2.382 -1.054) 2.619 3.967 ( -0.024 -2.722 0.434) 2.756 3.967 ( -0.024 2.722 0.434) 2.756 4.057 ( -0.243 -1.106 -0.834) 1.407 4.057 ( -0.243 1.106 -0.834) 1.407 4.139 ( -0.447 -0.217 1.803) 1.871 4.139 ( -0.447 0.217 1.803) 1.871 4.171 ( -0.159 -3.012 0.898) 3.147 4.171 ( -0.159 3.012 0.898) 3.147 4.260 ( 0.805 -1.085 -2.296) 2.664 4.260 ( 0.805 1.085 -2.296) 2.664 4.288 ( 0.126 -1.748 -0.525) 1.829 4.288 ( 0.126 1.748 -0.525) 1.829 4.857 ( 0.843 -2.721 0.340) 2.868 4.857 ( 0.843 2.721 0.340) 2.868 5.193 ( 1.078 -3.571 -1.254) 3.935 5.193 ( 1.078 3.571 -1.254) 3.935 5.282 ( 0.048 -1.858 0.290) 1.882 5.282 ( 0.048 1.858 0.290) 1.882 5.653 ( -4.118 -2.325 3.922) 6.143 5.653 ( -4.118 2.325 3.922) 6.143 5.899 ( 2.398 -2.244 -0.747) 3.369 5.899 ( 2.398 2.244 -0.747) 3.369 6.283 ( 0.928 -2.280 -2.432) 3.461 6.283 ( 0.928 2.280 -2.432) 3.461 6.554 ( -0.753 -1.686 1.326) 2.273 6.554 ( -0.753 1.686 1.326) 2.273 6.912 ( 0.461 -1.996 1.198) 2.373 6.912 ( 0.461 1.996 1.198) 2.373 7.058 ( 1.441 -4.373 -5.426) 7.116 7.058 ( 1.441 4.373 -5.426) 7.116 7.165 ( 0.168 -0.217 -0.234) 0.360 7.165 ( 0.168 0.217 -0.234) 0.360 7.428 ( -2.218 -2.314 3.076) 4.443 7.428 ( -2.218 2.314 3.076) 4.443 7.542 ( 0.254 -0.603 -0.087) 0.660 7.542 ( 0.254 0.603 -0.087) 0.660 ======================= Grid point 49 (26/40) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -1.614 -3.159 0.284) 3.559 0.669 ( -1.614 3.159 0.284) 3.559 0.836 ( -3.461 -0.998 1.749) 4.005 0.836 ( -3.461 0.998 1.749) 4.005 0.886 ( 0.381 -3.186 1.815) 3.687 0.886 ( 0.381 3.186 1.815) 3.687 0.953 ( -0.179 -4.397 -1.707) 4.720 0.953 ( -0.179 4.397 -1.707) 4.720 1.031 ( 0.325 -3.212 -2.796) 4.271 1.031 ( 0.325 3.212 -2.796) 4.271 1.097 ( -2.093 -2.100 -3.021) 4.233 1.097 ( -2.093 2.100 -3.021) 4.233 1.127 ( 0.702 -1.600 -1.138) 2.085 1.127 ( 0.702 1.600 -1.138) 2.085 1.237 ( 1.231 -1.509 1.058) 2.216 1.237 ( 1.231 1.509 1.058) 2.216 1.303 ( -0.120 -1.249 -0.250) 1.279 1.303 ( -0.120 1.249 -0.250) 1.279 1.356 ( 0.545 -0.651 1.737) 1.933 1.356 ( 0.545 0.651 1.737) 1.933 1.416 ( 0.686 -1.524 -0.474) 1.737 1.416 ( 0.686 1.524 -0.474) 1.737 1.451 ( 0.027 -1.570 1.078) 1.905 1.451 ( 0.027 1.570 1.078) 1.905 1.508 ( -0.216 -1.537 0.728) 1.714 1.508 ( -0.216 1.537 0.728) 1.714 1.569 ( 0.451 -0.896 1.646) 1.928 1.569 ( 0.451 0.896 1.646) 1.928 1.643 ( -0.823 -2.185 -2.176) 3.191 1.643 ( -0.823 2.185 -2.176) 3.191 1.732 ( -0.159 -2.881 -0.668) 2.962 1.732 ( -0.159 2.881 -0.668) 2.962 1.781 ( -1.434 -5.578 0.645) 5.795 1.781 ( -1.434 5.578 0.645) 5.795 1.871 ( 0.577 -1.653 1.956) 2.625 1.871 ( 0.577 1.653 1.956) 2.625 1.946 ( 3.946 -1.543 -0.472) 4.263 1.946 ( 3.946 1.543 -0.472) 4.263 2.067 ( 0.558 -0.860 -0.698) 1.240 2.067 ( 0.558 0.860 -0.698) 1.240 2.109 ( 0.257 -2.372 -2.492) 3.450 2.109 ( 0.257 2.372 -2.492) 3.450 2.148 ( -0.527 -0.345 2.717) 2.789 2.148 ( -0.527 0.345 2.717) 2.789 2.231 ( -2.418 -2.292 -0.135) 3.334 2.231 ( -2.418 2.292 -0.135) 3.334 2.377 ( 0.851 -2.447 -1.633) 3.062 2.377 ( 0.851 2.447 -1.633) 3.062 2.421 ( 1.473 -0.822 2.071) 2.671 2.421 ( 1.473 0.822 2.071) 2.671 2.462 ( -0.789 -1.702 -1.455) 2.374 2.462 ( -0.789 1.702 -1.455) 2.374 2.509 ( 1.536 -2.655 -0.493) 3.106 2.509 ( 1.536 2.655 -0.493) 3.106 2.546 ( -1.205 -0.729 -0.176) 1.419 2.546 ( -1.205 0.729 -0.176) 1.419 2.604 ( -2.510 -0.573 0.408) 2.607 2.604 ( -2.510 0.573 0.408) 2.607 2.690 ( 0.473 -0.415 0.785) 1.006 2.690 ( 0.473 0.415 0.785) 1.006 2.716 ( 0.310 -0.816 0.477) 0.995 2.716 ( 0.310 0.816 0.477) 0.995 2.759 ( -0.082 -0.676 -0.518) 0.856 2.759 ( -0.082 0.676 -0.518) 0.856 2.888 ( 0.384 -1.194 0.264) 1.281 2.888 ( 0.384 1.194 0.264) 1.281 3.051 ( 0.672 -0.752 -0.342) 1.065 3.051 ( 0.672 0.752 -0.342) 1.065 3.120 ( -0.531 -0.552 0.759) 1.079 3.120 ( -0.531 0.552 0.759) 1.079 3.404 ( -1.632 -1.598 0.001) 2.284 3.404 ( -1.632 1.598 0.001) 2.284 3.439 ( -0.131 -1.054 0.775) 1.314 3.439 ( -0.131 1.054 0.775) 1.314 3.503 ( 1.627 -1.062 -1.029) 2.199 3.503 ( 1.627 1.062 -1.029) 2.199 3.595 ( 0.499 -2.752 1.874) 3.367 3.595 ( 0.499 2.752 1.874) 3.367 3.637 ( 0.600 -0.925 0.528) 1.222 3.637 ( 0.600 0.925 0.528) 1.222 3.645 ( 0.434 -0.503 -0.547) 0.861 3.645 ( 0.434 0.503 -0.547) 0.861 3.791 ( 0.736 -2.351 -0.750) 2.575 3.791 ( 0.736 2.351 -0.750) 2.575 3.965 ( -0.367 -3.450 0.819) 3.565 3.965 ( -0.367 3.450 0.819) 3.565 4.034 ( -1.662 -1.887 -0.708) 2.612 4.034 ( -1.662 1.887 -0.708) 2.612 4.130 ( -0.675 -1.571 1.877) 2.539 4.130 ( -0.675 1.571 1.877) 2.539 4.194 ( 1.509 -2.196 -0.024) 2.664 4.194 ( 1.509 2.196 -0.024) 2.664 4.256 ( -0.144 -0.796 -1.552) 1.750 4.256 ( -0.144 0.796 -1.552) 1.750 4.287 ( 0.201 -1.649 -0.672) 1.792 4.287 ( 0.201 1.649 -0.672) 1.792 4.815 ( -3.777 -3.374 -0.593) 5.099 4.815 ( -3.777 3.374 -0.593) 5.099 5.204 ( 0.323 -0.637 -1.307) 1.490 5.204 ( 0.323 0.637 -1.307) 1.490 5.319 ( 2.939 -1.370 -0.557) 3.290 5.319 ( 2.939 1.370 -0.557) 3.290 5.651 ( 0.572 -0.070 5.741) 5.770 5.651 ( 0.572 0.070 5.741) 5.770 5.964 ( 4.872 -4.803 -1.593) 7.024 5.964 ( 4.872 4.803 -1.593) 7.024 6.271 ( -0.842 -3.021 -2.779) 4.190 6.271 ( -0.842 3.021 -2.779) 4.190 6.493 ( -5.547 -1.685 1.641) 6.025 6.493 ( -5.547 1.685 1.641) 6.025 6.890 ( -2.455 -2.672 0.378) 3.649 6.890 ( -2.455 2.672 0.378) 3.649 7.065 ( 2.155 -3.205 -4.400) 5.854 7.065 ( 2.155 3.205 -4.400) 5.854 7.171 ( 0.461 -0.315 -0.540) 0.777 7.171 ( 0.461 0.315 -0.540) 0.777 7.432 ( 0.236 -2.411 3.682) 4.407 7.432 ( 0.236 2.411 3.682) 4.407 7.550 ( 0.516 -0.494 -0.178) 0.736 7.550 ( 0.516 0.494 -0.178) 0.736 ======================= Grid point 51 (27/40) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -1.681 -0.971 -1.111) 2.237 0.625 ( -1.681 0.971 -1.111) 2.237 0.800 ( -0.630 -1.064 1.722) 2.120 0.800 ( -0.630 1.064 1.722) 2.120 0.907 ( 1.762 -1.103 -0.357) 2.109 0.907 ( 1.762 1.103 -0.357) 2.109 0.970 ( 1.042 -1.090 -1.358) 2.030 0.970 ( 1.042 1.090 -1.358) 2.030 1.029 ( 0.426 -3.130 -0.322) 3.176 1.029 ( 0.426 3.130 -0.322) 3.176 1.057 ( 0.484 -5.048 -2.032) 5.463 1.057 ( 0.484 5.048 -2.032) 5.463 1.151 ( 1.830 -1.640 -0.252) 2.470 1.151 ( 1.830 1.640 -0.252) 2.470 1.227 ( -1.121 -1.957 -0.136) 2.259 1.227 ( -1.121 1.957 -0.136) 2.259 1.313 ( -0.201 -1.694 -0.813) 1.890 1.313 ( -0.201 1.694 -0.813) 1.890 1.362 ( -0.232 -0.962 2.121) 2.341 1.362 ( -0.232 0.962 2.121) 2.341 1.414 ( -1.749 -1.388 1.786) 2.860 1.414 ( -1.749 1.388 1.786) 2.860 1.457 ( -0.184 -2.684 -0.371) 2.716 1.457 ( -0.184 2.684 -0.371) 2.716 1.488 ( 0.194 -3.501 1.047) 3.659 1.488 ( 0.194 3.501 1.047) 3.659 1.564 ( -2.419 -2.376 -1.365) 3.655 1.564 ( -2.419 2.376 -1.365) 3.655 1.641 ( 0.394 -4.153 -2.279) 4.753 1.641 ( 0.394 4.153 -2.279) 4.753 1.726 ( 2.305 -0.984 -0.567) 2.570 1.726 ( 2.305 0.984 -0.567) 2.570 1.800 ( 1.107 -5.991 2.225) 6.486 1.800 ( 1.107 5.991 2.225) 6.486 1.866 ( -1.621 -1.816 1.233) 2.729 1.866 ( -1.621 1.816 1.233) 2.729 1.976 ( -1.144 -0.725 -2.198) 2.582 1.976 ( -1.144 0.725 -2.198) 2.582 2.060 ( -0.059 -0.841 -0.310) 0.898 2.060 ( -0.059 0.841 -0.310) 0.898 2.094 ( -0.680 -3.020 0.262) 3.107 2.094 ( -0.680 3.020 0.262) 3.107 2.167 ( -0.106 -2.980 -0.518) 3.027 2.167 ( -0.106 2.980 -0.518) 3.027 2.255 ( 4.288 -2.800 4.296) 6.685 2.255 ( 4.288 2.800 4.296) 6.685 2.348 ( -1.175 -2.237 -2.161) 3.324 2.348 ( -1.175 2.237 -2.161) 3.324 2.417 ( -1.931 -1.967 -1.274) 3.037 2.417 ( -1.931 1.967 -1.274) 3.037 2.474 ( 0.727 -1.060 1.239) 1.785 2.474 ( 0.727 1.060 1.239) 1.785 2.533 ( 1.298 -1.040 0.281) 1.687 2.533 ( 1.298 1.040 0.281) 1.687 2.557 ( 1.250 -0.551 1.069) 1.734 2.557 ( 1.250 0.551 1.069) 1.734 2.587 ( 0.214 -0.213 -0.024) 0.303 2.587 ( 0.214 0.213 -0.024) 0.303 2.658 ( -2.025 -0.969 -2.159) 3.115 2.658 ( -2.025 0.969 -2.159) 3.115 2.728 ( 0.295 -1.523 1.291) 2.018 2.728 ( 0.295 1.523 1.291) 2.018 2.757 ( -0.171 -0.669 -0.306) 0.755 2.757 ( -0.171 0.669 -0.306) 0.755 2.893 ( -0.091 -1.468 0.233) 1.489 2.893 ( -0.091 1.468 0.233) 1.489 3.057 ( 0.048 -0.905 -0.395) 0.989 3.057 ( 0.048 0.905 -0.395) 0.989 3.112 ( -0.507 -0.168 0.466) 0.709 3.112 ( -0.507 0.168 0.466) 0.709 3.381 ( -0.620 -1.000 -0.199) 1.193 3.381 ( -0.620 1.000 -0.199) 1.193 3.441 ( -0.010 -0.682 0.532) 0.865 3.441 ( -0.010 0.682 0.532) 0.865 3.512 ( 0.487 -1.541 -1.303) 2.076 3.512 ( 0.487 1.541 -1.303) 2.076 3.593 ( -1.304 -2.816 0.697) 3.181 3.593 ( -1.304 2.816 0.697) 3.181 3.634 ( -0.257 -1.952 0.141) 1.973 3.634 ( -0.257 1.952 0.141) 1.973 3.681 ( 0.875 -0.848 1.244) 1.742 3.681 ( 0.875 0.848 1.244) 1.742 3.804 ( 0.701 -2.387 -0.150) 2.492 3.804 ( 0.701 2.387 -0.150) 2.492 3.964 ( -0.379 -2.993 0.748) 3.109 3.964 ( -0.379 2.993 0.748) 3.109 4.011 ( 0.458 -1.684 -0.220) 1.759 4.011 ( 0.458 1.684 -0.220) 1.759 4.128 ( -0.841 -1.209 1.418) 2.044 4.128 ( -0.841 1.209 1.418) 2.044 4.217 ( 0.310 -2.497 -0.233) 2.527 4.217 ( 0.310 2.497 -0.233) 2.527 4.242 ( 0.268 -1.552 -1.139) 1.944 4.242 ( 0.268 1.552 -1.139) 1.944 4.288 ( 0.280 -2.047 -0.750) 2.198 4.288 ( 0.280 2.047 -0.750) 2.198 4.760 ( -0.456 -3.109 -1.374) 3.430 4.760 ( -0.456 3.109 -1.374) 3.430 5.197 ( 0.060 -1.434 -1.493) 2.071 5.197 ( 0.060 1.434 -1.493) 2.071 5.345 ( -0.122 -1.806 -0.833) 1.993 5.345 ( -0.122 1.806 -0.833) 1.993 5.708 ( 0.157 -1.890 7.849) 8.075 5.708 ( 0.157 1.890 7.849) 8.075 6.008 ( -1.388 -4.116 -3.832) 5.792 6.008 ( -1.388 4.116 -3.832) 5.792 6.237 ( 1.055 -2.366 -2.302) 3.466 6.237 ( 1.055 2.366 -2.302) 3.466 6.434 ( -0.216 -0.945 1.609) 1.878 6.434 ( -0.216 0.945 1.609) 1.878 6.859 ( -0.383 -1.191 -0.277) 1.281 6.859 ( -0.383 1.191 -0.277) 1.281 7.076 ( 1.245 -2.733 -3.313) 4.472 7.076 ( 1.245 2.733 -3.313) 4.472 7.172 ( 0.073 -0.241 -0.636) 0.684 7.172 ( 0.073 0.241 -0.636) 0.684 7.460 ( -0.234 -2.233 3.980) 4.570 7.460 ( -0.234 2.233 3.980) 4.570 7.554 ( -0.049 -0.306 -0.388) 0.497 7.554 ( -0.049 0.306 -0.388) 0.497 ======================= Grid point 53 (28/40) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 1.795 -0.562 0.332) 1.910 0.624 ( 1.795 0.562 0.332) 1.910 0.820 ( 0.824 -2.801 1.959) 3.516 0.820 ( 0.824 2.801 1.959) 3.516 0.927 ( -2.135 -2.686 0.940) 3.558 0.927 ( -2.135 2.686 0.940) 3.558 0.968 ( 3.545 -3.187 -2.535) 5.399 0.968 ( 3.545 3.187 -2.535) 5.399 1.071 ( 3.362 -1.012 -2.120) 4.101 1.071 ( 3.362 1.012 -2.120) 4.101 1.088 ( 2.920 -4.083 0.396) 5.035 1.088 ( 2.920 4.083 0.396) 5.035 1.145 ( -1.247 -2.156 -3.848) 4.583 1.145 ( -1.247 2.156 -3.848) 4.583 1.227 ( -0.096 -1.737 -0.306) 1.766 1.227 ( -0.096 1.737 -0.306) 1.766 1.301 ( -0.378 -1.072 -0.110) 1.142 1.301 ( -0.378 1.072 -0.110) 1.142 1.335 ( -2.225 -0.445 0.394) 2.303 1.335 ( -2.225 0.445 0.394) 2.303 1.375 ( -2.587 -0.333 2.617) 3.695 1.375 ( -2.587 0.333 2.617) 3.695 1.465 ( -1.295 -1.307 3.107) 3.611 1.465 ( -1.295 1.307 3.107) 3.611 1.503 ( 1.057 -2.969 0.541) 3.197 1.503 ( 1.057 2.969 0.541) 3.197 1.566 ( 2.112 -3.159 -0.345) 3.816 1.566 ( 2.112 3.159 -0.345) 3.816 1.620 ( 0.602 -4.101 -1.848) 4.538 1.620 ( 0.602 4.101 -1.848) 4.538 1.722 ( -1.485 -1.813 -2.716) 3.587 1.722 ( -1.485 1.813 -2.716) 3.587 1.824 ( -1.001 -6.535 1.958) 6.895 1.824 ( -1.001 6.535 1.958) 6.895 1.846 ( -1.006 -1.419 1.599) 2.363 1.846 ( -1.006 1.419 1.599) 2.363 1.980 ( 2.634 -0.852 0.394) 2.796 1.980 ( 2.634 0.852 0.394) 2.796 2.032 ( -2.742 -4.180 -1.235) 5.149 2.032 ( -2.742 4.180 -1.235) 5.149 2.086 ( 0.236 -1.707 0.094) 1.726 2.086 ( 0.236 1.707 0.094) 1.726 2.171 ( 0.438 -2.207 0.206) 2.260 2.171 ( 0.438 2.207 0.206) 2.260 2.279 ( -1.768 -4.553 -1.097) 5.006 2.279 ( -1.768 4.553 -1.097) 5.006 2.345 ( -0.049 -0.377 0.052) 0.383 2.345 ( -0.049 0.377 0.052) 0.383 2.417 ( 1.681 -1.445 0.850) 2.374 2.417 ( 1.681 1.445 0.850) 2.374 2.497 ( -0.617 -1.070 0.198) 1.251 2.497 ( -0.617 1.070 0.198) 1.251 2.544 ( 0.629 -1.248 -0.065) 1.399 2.544 ( 0.629 1.248 -0.065) 1.399 2.547 ( -0.124 -0.068 -1.878) 1.883 2.547 ( -0.124 0.068 -1.878) 1.883 2.600 ( 1.725 -1.846 0.366) 2.553 2.600 ( 1.725 1.846 0.366) 2.553 2.658 ( 1.307 -0.508 0.448) 1.472 2.658 ( 1.307 0.508 0.448) 1.472 2.710 ( -2.643 -1.367 0.494) 3.017 2.710 ( -2.643 1.367 0.494) 3.017 2.761 ( 0.672 -0.822 0.013) 1.062 2.761 ( 0.672 0.822 0.013) 1.062 2.890 ( -0.421 -1.232 0.224) 1.321 2.890 ( -0.421 1.232 0.224) 1.321 3.049 ( -0.409 -0.466 -0.430) 0.755 3.049 ( -0.409 0.466 -0.430) 0.755 3.111 ( -0.020 -0.214 0.790) 0.818 3.111 ( -0.020 0.214 0.790) 0.818 3.382 ( 0.837 -1.274 0.445) 1.588 3.382 ( 0.837 1.274 0.445) 1.588 3.446 ( 0.131 -0.844 0.571) 1.027 3.446 ( 0.131 0.844 0.571) 1.027 3.502 ( -1.194 -1.283 -0.907) 1.973 3.502 ( -1.194 1.283 -0.907) 1.973 3.573 ( -0.744 -1.817 0.938) 2.176 3.573 ( -0.744 1.817 0.938) 2.176 3.630 ( -0.495 -1.347 0.524) 1.527 3.630 ( -0.495 1.347 0.524) 1.527 3.675 ( -1.085 -1.390 -0.009) 1.763 3.675 ( -1.085 1.390 -0.009) 1.763 3.806 ( -0.409 -2.251 -0.463) 2.334 3.806 ( -0.409 2.251 -0.463) 2.334 3.962 ( 0.074 -2.080 0.213) 2.092 3.962 ( 0.074 2.080 0.213) 2.092 4.046 ( 2.124 -1.709 -0.209) 2.734 4.046 ( 2.124 1.709 -0.209) 2.734 4.122 ( -0.324 -0.828 1.711) 1.928 4.122 ( -0.324 0.828 1.711) 1.928 4.196 ( -1.928 -2.897 0.595) 3.530 4.196 ( -1.928 2.897 0.595) 3.530 4.255 ( 1.273 -1.293 -2.122) 2.792 4.255 ( 1.273 1.293 -2.122) 2.792 4.288 ( 0.202 -2.379 -0.596) 2.461 4.288 ( 0.202 2.379 -0.596) 2.461 4.793 ( 4.071 -2.731 -0.500) 4.928 4.793 ( 4.071 2.731 -0.500) 4.928 5.192 ( 0.283 -3.485 -1.402) 3.768 5.192 ( 0.283 3.485 -1.402) 3.768 5.312 ( -2.504 -2.295 -0.107) 3.398 5.312 ( -2.504 2.295 -0.107) 3.398 5.721 ( -4.466 -3.957 7.332) 9.453 5.721 ( -4.466 3.957 7.332) 9.453 5.907 ( -2.927 -2.035 -3.707) 5.142 5.907 ( -2.927 2.035 -3.707) 5.142 6.269 ( 2.210 -1.733 -2.499) 3.760 6.269 ( 2.210 1.733 -2.499) 3.760 6.500 ( 4.565 -3.418 1.501) 5.897 6.500 ( 4.565 3.418 1.501) 5.897 6.875 ( 1.976 -1.647 0.030) 2.573 6.875 ( 1.976 1.647 0.030) 2.573 7.070 ( 0.543 -3.624 -3.871) 5.330 7.070 ( 0.543 3.624 -3.871) 5.330 7.168 ( -0.138 -0.240 -0.379) 0.470 7.168 ( -0.138 0.240 -0.379) 0.470 7.459 ( -2.310 -2.414 3.519) 4.852 7.459 ( -2.310 2.414 3.519) 4.852 7.545 ( -0.390 -0.495 -0.394) 0.743 7.545 ( -0.390 0.495 -0.394) 0.743 ======================= Grid point 63 (29/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 0.297 0.000 -5.487) 5.495 0.547 ( -0.297 0.000 5.487) 5.495 0.576 ( 3.154 0.000 -4.976) 5.891 0.576 ( -3.154 0.000 4.976) 5.891 0.880 ( 4.248 0.000 -1.441) 4.485 0.880 ( -4.248 0.000 1.441) 4.485 0.891 ( -3.082 0.000 -2.181) 3.776 0.891 ( 3.082 0.000 2.181) 3.776 0.949 ( -0.279 0.000 -1.391) 1.419 0.949 ( 0.279 0.000 1.391) 1.419 1.027 ( -4.718 0.000 -14.594) 15.337 1.027 ( 4.718 0.000 14.594) 15.337 1.180 ( -1.307 0.000 -2.890) 3.172 1.180 ( 1.307 0.000 2.890) 3.172 1.283 ( -2.914 0.000 -3.069) 4.233 1.283 ( 2.914 0.000 3.069) 4.233 1.321 ( 0.019 0.000 -1.403) 1.403 1.321 ( -0.019 0.000 1.403) 1.403 1.355 ( 1.315 0.000 -2.680) 2.985 1.355 ( -1.315 0.000 2.680) 2.985 1.417 ( -2.702 0.000 -1.706) 3.196 1.417 ( 2.702 0.000 1.706) 3.196 1.505 ( 0.129 0.000 -4.731) 4.733 1.505 ( -0.129 0.000 4.731) 4.733 1.595 ( -0.056 0.000 -2.461) 2.462 1.595 ( 0.056 0.000 2.461) 2.462 1.620 ( 0.253 0.000 -3.768) 3.777 1.620 ( -0.253 0.000 3.768) 3.777 1.667 ( -5.028 0.000 -0.317) 5.038 1.667 ( 5.028 0.000 0.317) 5.038 1.724 ( 0.883 0.000 -2.823) 2.958 1.724 ( -0.883 0.000 2.823) 2.958 1.804 ( -2.095 0.000 -4.233) 4.723 1.804 ( 2.095 0.000 4.233) 4.723 1.868 ( 2.002 0.000 -2.659) 3.328 1.868 ( -2.002 0.000 2.659) 3.328 1.937 ( -3.146 0.000 0.862) 3.262 1.937 ( 3.146 0.000 -0.862) 3.262 2.034 ( -1.908 0.000 -0.486) 1.969 2.034 ( 1.908 0.000 0.486) 1.969 2.095 ( 2.369 0.000 -1.100) 2.612 2.095 ( -2.369 0.000 1.100) 2.612 2.188 ( 1.356 0.000 -1.338) 1.905 2.188 ( -1.356 0.000 1.338) 1.905 2.241 ( -0.791 0.000 -0.510) 0.941 2.241 ( 0.791 0.000 0.510) 0.941 2.338 ( 0.823 0.000 -2.387) 2.525 2.338 ( -0.823 0.000 2.387) 2.525 2.436 ( -2.982 0.000 0.913) 3.118 2.436 ( 2.982 0.000 -0.913) 3.118 2.446 ( 1.672 0.000 -1.688) 2.376 2.446 ( -1.672 0.000 1.688) 2.376 2.516 ( -0.296 0.000 -0.963) 1.008 2.516 ( 0.296 0.000 0.963) 1.008 2.607 ( -0.087 0.000 -1.247) 1.250 2.607 ( 0.087 0.000 1.247) 1.250 2.621 ( -2.316 0.000 -0.179) 2.323 2.621 ( 2.316 0.000 0.179) 2.323 2.672 ( -4.696 0.000 -1.182) 4.842 2.672 ( 4.696 0.000 1.182) 4.842 2.710 ( -0.258 0.000 -1.304) 1.330 2.710 ( 0.258 0.000 1.304) 1.330 2.762 ( -1.983 0.000 -0.735) 2.115 2.762 ( 1.983 0.000 0.735) 2.115 2.784 ( -0.919 0.000 -0.652) 1.127 2.784 ( 0.919 0.000 0.652) 1.127 3.058 ( -0.602 0.000 -0.236) 0.647 3.058 ( 0.602 0.000 0.236) 0.647 3.106 ( -0.491 0.000 0.135) 0.509 3.106 ( 0.491 0.000 -0.135) 0.509 3.280 ( -0.695 0.000 -1.236) 1.417 3.280 ( 0.695 0.000 1.236) 1.417 3.359 ( 1.736 0.000 -0.597) 1.836 3.359 ( -1.736 0.000 0.597) 1.836 3.485 ( -4.331 0.000 -1.747) 4.670 3.485 ( 4.331 0.000 1.747) 4.670 3.580 ( -1.120 0.000 -2.599) 2.830 3.580 ( 1.120 0.000 2.599) 2.830 3.673 ( 0.481 0.000 -2.318) 2.367 3.673 ( -0.481 0.000 2.318) 2.367 3.749 ( -4.042 0.000 -3.113) 5.102 3.749 ( 4.042 0.000 3.113) 5.102 3.793 ( 0.333 0.000 -2.639) 2.660 3.793 ( -0.333 0.000 2.639) 2.660 3.912 ( 1.030 0.000 -2.420) 2.630 3.912 ( -1.030 0.000 2.420) 2.630 4.103 ( 0.650 0.000 -0.515) 0.829 4.103 ( -0.650 0.000 0.515) 0.829 4.138 ( -1.329 0.000 -0.750) 1.526 4.138 ( 1.329 0.000 0.750) 1.526 4.173 ( 0.017 0.000 -0.569) 0.569 4.173 ( -0.017 0.000 0.569) 0.569 4.311 ( -3.428 0.000 -1.644) 3.802 4.311 ( 3.428 0.000 1.644) 3.802 4.454 ( -5.397 0.000 1.630) 5.638 4.454 ( 5.397 0.000 -1.630) 5.638 4.864 ( 2.205 0.000 -2.151) 3.081 4.864 ( -2.205 0.000 2.151) 3.081 5.021 ( -1.610 0.000 -3.736) 4.068 5.021 ( 1.610 0.000 3.736) 4.068 5.183 ( 1.496 0.000 -4.427) 4.673 5.183 ( -1.496 0.000 4.427) 4.673 5.601 ( 1.418 0.000 -7.682) 7.812 5.601 ( -1.418 0.000 7.682) 7.812 5.902 ( 2.154 0.000 -3.400) 4.025 5.902 ( -2.154 0.000 3.400) 4.025 6.298 ( 0.790 0.000 -0.954) 1.239 6.298 ( -0.790 0.000 0.954) 1.239 6.459 ( 1.371 0.000 -0.506) 1.462 6.459 ( -1.371 0.000 0.506) 1.462 6.826 ( -3.136 0.000 0.864) 3.253 6.826 ( 3.136 0.000 -0.864) 3.253 7.150 ( 0.103 0.000 -0.333) 0.349 7.150 ( -0.103 0.000 0.333) 0.349 7.227 ( 2.170 0.000 -7.179) 7.500 7.227 ( -2.170 0.000 7.179) 7.500 7.498 ( -1.315 0.000 -0.695) 1.487 7.498 ( 1.315 0.000 0.695) 1.487 7.566 ( -0.442 0.000 -0.282) 0.524 7.566 ( 0.442 0.000 0.282) 0.524 ======================= Grid point 65 (30/40) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 1.935 0.000 -0.691) 2.054 0.582 ( 1.869 0.000 -11.291) 11.445 0.589 ( 4.572 0.000 -2.874) 5.400 0.615 ( 2.590 0.000 7.316) 7.761 0.769 ( -7.511 0.000 4.848) 8.940 0.772 ( -6.578 0.000 4.423) 7.927 0.898 ( -1.419 0.000 -0.610) 1.544 0.900 ( -3.389 0.000 -2.376) 4.139 0.961 ( 0.720 0.000 -4.737) 4.792 0.962 ( 1.404 0.000 5.631) 5.803 0.996 ( 6.723 0.000 -6.858) 9.604 1.126 ( -2.250 0.000 -3.639) 4.279 1.199 ( 0.399 0.000 -5.783) 5.797 1.218 ( 4.805 0.000 3.944) 6.216 1.227 ( -0.121 0.000 4.255) 4.257 1.277 ( -0.436 0.000 -0.736) 0.856 1.309 ( -1.785 0.000 3.387) 3.828 1.335 ( -2.985 0.000 1.263) 3.241 1.360 ( 0.358 0.000 0.411) 0.545 1.361 ( 1.729 0.000 -0.008) 1.729 1.388 ( 1.116 0.000 0.370) 1.176 1.441 ( -1.205 0.000 0.335) 1.251 1.461 ( -1.162 0.000 -2.916) 3.139 1.499 ( -2.095 0.000 1.501) 2.577 1.556 ( -3.159 0.000 0.527) 3.203 1.558 ( -3.592 0.000 2.509) 4.382 1.637 ( 1.948 0.000 -0.533) 2.020 1.641 ( -0.529 0.000 3.207) 3.250 1.656 ( 2.069 0.000 -1.520) 2.567 1.684 ( -1.100 0.000 -6.281) 6.377 1.750 ( 1.859 0.000 -2.118) 2.819 1.751 ( 1.436 0.000 3.118) 3.432 1.824 ( 5.013 0.000 -0.354) 5.026 1.832 ( -0.004 0.000 0.859) 0.859 1.869 ( 1.387 0.000 -2.094) 2.512 1.915 ( 3.850 0.000 4.857) 6.198 1.933 ( 2.980 0.000 0.467) 3.016 1.979 ( 1.557 0.000 -1.353) 2.062 2.009 ( 0.153 0.000 1.197) 1.207 2.037 ( -0.365 0.000 -1.184) 1.239 2.078 ( -1.718 0.000 2.957) 3.420 2.128 ( -3.681 0.000 0.222) 3.687 2.143 ( -1.757 0.000 -0.933) 1.989 2.157 ( -0.243 0.000 -0.782) 0.819 2.236 ( 0.338 0.000 -0.176) 0.381 2.253 ( -0.357 0.000 1.090) 1.147 2.305 ( -1.346 0.000 -3.024) 3.310 2.313 ( -2.264 0.000 1.600) 2.772 2.389 ( -3.178 0.000 1.460) 3.498 2.427 ( -3.581 0.000 -3.725) 5.167 2.453 ( 1.122 0.000 1.764) 2.091 2.486 ( 0.391 0.000 -0.930) 1.009 2.505 ( 0.374 0.000 -1.693) 1.734 2.513 ( -1.327 0.000 1.214) 1.799 2.566 ( -2.277 0.000 0.595) 2.353 2.579 ( 1.915 0.000 -1.887) 2.688 2.612 ( -1.907 0.000 0.289) 1.929 2.629 ( 1.062 0.000 0.516) 1.181 2.657 ( 0.252 0.000 -0.184) 0.312 2.689 ( -1.273 0.000 -0.163) 1.284 2.689 ( -0.930 0.000 1.466) 1.736 2.717 ( -0.084 0.000 -0.318) 0.329 2.748 ( 0.056 0.000 0.349) 0.354 2.772 ( -0.245 0.000 -1.347) 1.369 2.814 ( 2.699 0.000 0.693) 2.787 2.821 ( 2.170 0.000 0.787) 2.308 3.052 ( -0.005 0.000 0.394) 0.394 3.070 ( 0.410 0.000 -0.350) 0.540 3.101 ( -0.135 0.000 0.323) 0.350 3.110 ( -0.004 0.000 -0.418) 0.418 3.294 ( 2.442 0.000 -0.375) 2.471 3.318 ( 1.554 0.000 1.628) 2.251 3.339 ( -0.496 0.000 0.159) 0.521 3.388 ( 1.143 0.000 -1.259) 1.701 3.398 ( -2.695 0.000 -0.873) 2.833 3.518 ( -2.336 0.000 -0.269) 2.351 3.578 ( 1.574 0.000 -1.186) 1.971 3.642 ( 0.771 0.000 0.880) 1.170 3.658 ( -1.214 0.000 -2.110) 2.435 3.679 ( -0.537 0.000 2.142) 2.208 3.688 ( 2.243 0.000 0.633) 2.330 3.790 ( -1.631 0.000 1.836) 2.455 3.810 ( 2.917 0.000 0.009) 2.917 3.826 ( 0.987 0.000 5.018) 5.114 3.905 ( -1.061 0.000 2.239) 2.478 3.915 ( 0.998 0.000 -2.493) 2.685 4.063 ( -2.619 0.000 -1.192) 2.877 4.080 ( -1.304 0.000 -3.603) 3.832 4.113 ( -0.363 0.000 -0.317) 0.482 4.153 ( -0.461 0.000 0.197) 0.501 4.170 ( -0.032 0.000 -0.080) 0.086 4.173 ( -0.314 0.000 0.475) 0.570 4.263 ( -0.889 0.000 0.295) 0.937 4.317 ( -3.012 0.000 -1.438) 3.337 4.448 ( 3.325 0.000 3.714) 4.985 4.524 ( 3.057 0.000 -3.912) 4.965 4.833 ( -1.686 0.000 1.237) 2.091 4.857 ( -0.545 0.000 -4.620) 4.652 5.049 ( 5.583 0.000 -1.095) 5.690 5.098 ( 2.601 0.000 3.804) 4.608 5.168 ( 0.185 0.000 -4.920) 4.923 5.170 ( -2.113 0.000 4.010) 4.532 5.577 ( 0.989 0.000 -6.791) 6.862 5.606 ( -3.958 0.000 9.774) 10.545 5.838 ( -4.273 0.000 1.483) 4.523 5.864 ( -2.619 0.000 -3.413) 4.302 6.328 ( 2.527 0.000 0.230) 2.537 6.331 ( 2.486 0.000 -1.624) 2.969 6.438 ( -1.693 0.000 3.863) 4.218 6.458 ( -0.505 0.000 -2.089) 2.149 6.868 ( 5.389 0.000 2.700) 6.028 6.934 ( 7.242 0.000 -2.558) 7.680 7.149 ( -0.010 0.000 -1.139) 1.139 7.150 ( -0.392 0.000 0.889) 0.971 7.206 ( 0.815 0.000 -8.281) 8.321 7.213 ( -3.148 0.000 5.759) 6.563 7.455 ( -2.215 0.000 0.715) 2.328 7.499 ( -1.954 0.000 1.401) 2.404 7.558 ( -0.107 0.000 -0.382) 0.397 7.562 ( -1.073 0.000 0.709) 1.286 ======================= Grid point 66 (31/40) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 1.701 0.000 -2.897) 3.360 0.566 ( -1.701 0.000 2.897) 3.360 0.675 ( 2.771 0.000 -2.382) 3.654 0.675 ( -2.771 0.000 2.382) 3.654 0.714 ( -0.760 0.000 0.051) 0.762 0.714 ( 0.760 0.000 -0.051) 0.762 0.835 ( 0.791 0.000 -1.589) 1.775 0.835 ( -0.791 0.000 1.589) 1.775 0.993 ( 1.902 0.000 -1.455) 2.395 0.993 ( -1.902 0.000 1.455) 2.395 1.058 ( 3.183 0.000 -2.941) 4.334 1.058 ( -3.183 0.000 2.941) 4.334 1.222 ( -2.286 0.000 -1.129) 2.550 1.222 ( 2.286 0.000 1.129) 2.550 1.269 ( -2.586 0.000 0.514) 2.636 1.269 ( 2.586 0.000 -0.514) 2.636 1.316 ( -1.681 0.000 0.016) 1.681 1.316 ( 1.681 0.000 -0.016) 1.681 1.363 ( -0.043 0.000 -2.079) 2.079 1.363 ( 0.043 0.000 2.079) 2.079 1.411 ( -2.135 0.000 -0.117) 2.139 1.411 ( 2.135 0.000 0.117) 2.139 1.446 ( -2.145 0.000 -1.090) 2.406 1.446 ( 2.145 0.000 1.090) 2.406 1.528 ( 0.633 0.000 -0.612) 0.880 1.528 ( -0.633 0.000 0.612) 0.880 1.643 ( 1.013 0.000 -4.661) 4.770 1.643 ( -1.013 0.000 4.661) 4.770 1.668 ( 0.268 0.000 -2.126) 2.143 1.668 ( -0.268 0.000 2.126) 2.143 1.775 ( 1.323 0.000 -2.571) 2.891 1.775 ( -1.323 0.000 2.571) 2.891 1.849 ( 0.104 0.000 -1.966) 1.969 1.849 ( -0.104 0.000 1.966) 1.969 1.952 ( -3.158 0.000 0.627) 3.220 1.952 ( 3.158 0.000 -0.627) 3.220 1.992 ( -1.644 0.000 -1.223) 2.049 1.992 ( 1.644 0.000 1.223) 2.049 2.046 ( -3.484 0.000 1.021) 3.631 2.046 ( 3.484 0.000 -1.021) 3.631 2.067 ( -3.523 0.000 -2.901) 4.564 2.067 ( 3.523 0.000 2.901) 4.564 2.098 ( -2.528 0.000 -1.803) 3.105 2.098 ( 2.528 0.000 1.803) 3.105 2.247 ( 0.654 0.000 -0.959) 1.161 2.247 ( -0.654 0.000 0.959) 1.161 2.292 ( 1.001 0.000 -1.465) 1.774 2.292 ( -1.001 0.000 1.465) 1.774 2.354 ( 0.641 0.000 -3.148) 3.212 2.354 ( -0.641 0.000 3.148) 3.212 2.481 ( -0.352 0.000 -0.693) 0.777 2.481 ( 0.352 0.000 0.693) 0.777 2.500 ( 0.187 0.000 -1.166) 1.180 2.500 ( -0.187 0.000 1.166) 1.180 2.560 ( -0.970 0.000 -2.546) 2.724 2.560 ( 0.970 0.000 2.546) 2.724 2.641 ( -3.478 0.000 0.685) 3.545 2.641 ( 3.478 0.000 -0.685) 3.545 2.646 ( 0.551 0.000 -0.683) 0.877 2.646 ( -0.551 0.000 0.683) 0.877 2.712 ( -0.261 0.000 -1.184) 1.213 2.712 ( 0.261 0.000 1.184) 1.213 2.754 ( -0.234 0.000 -1.819) 1.834 2.754 ( 0.234 0.000 1.819) 1.834 2.848 ( -0.123 0.000 -0.215) 0.247 2.848 ( 0.123 0.000 0.215) 0.247 3.064 ( -0.548 0.000 -0.981) 1.124 3.064 ( 0.548 0.000 0.981) 1.124 3.104 ( -0.180 0.000 -0.526) 0.556 3.104 ( 0.180 0.000 0.526) 0.556 3.334 ( -0.812 0.000 -0.248) 0.850 3.334 ( 0.812 0.000 0.248) 0.850 3.347 ( -1.124 0.000 -1.271) 1.697 3.347 ( 1.124 0.000 1.271) 1.697 3.436 ( -4.044 0.000 -0.113) 4.046 3.436 ( 4.044 0.000 0.113) 4.046 3.613 ( -2.217 0.000 0.247) 2.231 3.613 ( 2.217 0.000 -0.247) 2.231 3.670 ( 1.788 0.000 -2.117) 2.771 3.670 ( -1.788 0.000 2.117) 2.771 3.748 ( -3.016 0.000 0.106) 3.018 3.748 ( 3.016 0.000 -0.106) 3.018 3.853 ( 1.193 0.000 -3.727) 3.913 3.853 ( -1.193 0.000 3.727) 3.913 3.913 ( 0.132 0.000 -3.278) 3.281 3.913 ( -0.132 0.000 3.278) 3.281 4.035 ( -0.037 0.000 -3.157) 3.157 4.035 ( 0.037 0.000 3.157) 3.157 4.129 ( -1.542 0.000 -0.318) 1.575 4.129 ( 1.542 0.000 0.318) 1.575 4.170 ( 0.144 0.000 -0.164) 0.218 4.170 ( -0.144 0.000 0.164) 0.218 4.270 ( -0.791 0.000 -1.751) 1.921 4.270 ( 0.791 0.000 1.751) 1.921 4.519 ( -0.736 0.000 -4.831) 4.887 4.519 ( 0.736 0.000 4.831) 4.887 4.826 ( 0.253 0.000 -3.154) 3.164 4.826 ( -0.253 0.000 3.154) 3.164 5.129 ( 1.826 0.000 -2.974) 3.490 5.129 ( -1.826 0.000 2.974) 3.490 5.156 ( 1.904 0.000 -3.238) 3.756 5.156 ( -1.904 0.000 3.238) 3.756 5.575 ( 4.047 0.000 -8.602) 9.507 5.575 ( -4.047 0.000 8.602) 9.507 5.811 ( -0.515 0.000 -1.951) 2.018 5.811 ( 0.515 0.000 1.951) 2.018 6.354 ( 0.684 0.000 -1.607) 1.747 6.354 ( -0.684 0.000 1.607) 1.747 6.440 ( 1.254 0.000 -5.452) 5.594 6.440 ( -1.254 0.000 5.452) 5.594 6.980 ( -2.158 0.000 -3.261) 3.911 6.980 ( 2.158 0.000 3.261) 3.911 7.142 ( 1.503 0.000 -3.220) 3.553 7.142 ( -1.503 0.000 3.220) 3.553 7.190 ( 2.305 0.000 -5.498) 5.962 7.190 ( -2.305 0.000 5.498) 5.962 7.454 ( -2.103 0.000 0.347) 2.132 7.454 ( 2.103 0.000 -0.347) 2.132 7.555 ( 0.139 0.000 -0.644) 0.659 7.555 ( -0.139 0.000 0.644) 0.659 ======================= Grid point 69 (32/40) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 1.460 3.393 -7.165) 8.062 0.573 ( -1.460 3.393 7.165) 8.062 0.656 ( 2.053 5.715 -11.134) 12.683 0.656 ( -2.053 5.715 11.134) 12.683 0.888 ( -2.992 0.776 0.355) 3.111 0.888 ( 2.992 0.776 -0.355) 3.111 0.908 ( 0.481 0.560 -5.939) 5.985 0.908 ( -0.481 0.560 5.939) 5.985 0.984 ( -2.683 4.083 -1.626) 5.149 0.984 ( 2.683 4.083 1.626) 5.149 1.065 ( -1.923 1.811 -6.790) 7.286 1.065 ( 1.923 1.811 6.790) 7.286 1.198 ( -2.308 2.057 -6.831) 7.498 1.198 ( 2.308 2.057 6.831) 7.498 1.237 ( -0.464 -2.924 -0.841) 3.078 1.237 ( 0.464 -2.924 0.841) 3.078 1.283 ( -1.271 -3.637 0.045) 3.853 1.283 ( 1.271 -3.637 -0.045) 3.853 1.340 ( -0.976 -0.432 -2.408) 2.634 1.340 ( 0.976 -0.432 2.408) 2.634 1.432 ( 0.592 -1.185 -1.287) 1.847 1.432 ( -0.592 -1.185 1.287) 1.847 1.489 ( -1.349 0.139 -1.383) 1.937 1.489 ( 1.349 0.139 1.383) 1.937 1.589 ( -2.156 -0.175 -1.801) 2.814 1.589 ( 2.156 -0.175 1.801) 2.814 1.638 ( -1.104 -0.088 -2.279) 2.534 1.638 ( 1.104 -0.088 2.279) 2.534 1.666 ( 4.048 0.933 -3.721) 5.577 1.666 ( -4.048 0.933 3.721) 5.577 1.704 ( -0.118 -2.958 -1.678) 3.402 1.704 ( 0.118 -2.958 1.678) 3.402 1.799 ( -0.871 -0.132 -3.029) 3.154 1.799 ( 0.871 -0.132 3.029) 3.154 1.821 ( -1.787 -0.716 -3.240) 3.769 1.821 ( 1.787 -0.716 3.240) 3.769 1.966 ( -0.525 -0.881 -1.620) 1.917 1.966 ( 0.525 -0.881 1.620) 1.917 2.033 ( -1.717 -0.560 -1.063) 2.095 2.033 ( 1.717 -0.560 1.063) 2.095 2.086 ( -0.863 0.175 -2.665) 2.806 2.086 ( 0.863 0.175 2.665) 2.806 2.182 ( -1.816 -0.801 -2.935) 3.543 2.182 ( 1.816 -0.801 2.935) 3.543 2.244 ( 0.307 2.896 -0.504) 2.955 2.244 ( -0.307 2.896 0.504) 2.955 2.331 ( -0.546 -1.017 -0.161) 1.166 2.331 ( 0.546 -1.017 0.161) 1.166 2.435 ( 0.972 0.689 -0.690) 1.377 2.435 ( -0.972 0.689 0.690) 1.377 2.453 ( -0.105 -0.379 -0.317) 0.505 2.453 ( 0.105 -0.379 0.317) 0.505 2.519 ( -0.578 0.075 -1.056) 1.207 2.519 ( 0.578 0.075 1.056) 1.207 2.594 ( 0.073 -2.390 -2.078) 3.168 2.594 ( -0.073 -2.390 2.078) 3.168 2.632 ( -1.349 0.857 -1.867) 2.457 2.632 ( 1.349 0.857 1.867) 2.457 2.665 ( -2.744 -0.062 -0.320) 2.763 2.665 ( 2.744 -0.062 0.320) 2.763 2.731 ( 0.282 0.511 -1.585) 1.689 2.731 ( -0.282 0.511 1.585) 1.689 2.757 ( -0.597 -0.109 -0.377) 0.714 2.757 ( 0.597 -0.109 0.377) 0.714 2.811 ( 0.607 3.045 -0.855) 3.221 2.811 ( -0.607 3.045 0.855) 3.221 3.054 ( 0.368 -0.387 -0.566) 0.778 3.054 ( -0.368 -0.387 0.566) 0.778 3.112 ( 0.365 0.456 -1.044) 1.196 3.112 ( -0.365 0.456 1.044) 1.196 3.309 ( -1.345 2.819 -1.185) 3.340 3.309 ( 1.345 2.819 1.185) 3.340 3.395 ( -1.164 2.672 -0.102) 2.917 3.395 ( 1.164 2.672 0.102) 2.917 3.483 ( -3.461 -0.002 -1.201) 3.663 3.483 ( 3.461 -0.002 1.201) 3.663 3.561 ( -1.022 -1.378 -1.519) 2.292 3.561 ( 1.022 -1.378 1.519) 2.292 3.675 ( 0.112 -0.359 -1.945) 1.981 3.675 ( -0.112 -0.359 1.945) 1.981 3.714 ( -2.999 -2.308 -1.840) 4.208 3.714 ( 2.999 -2.308 1.840) 4.208 3.792 ( 0.648 -0.420 -2.384) 2.506 3.792 ( -0.648 -0.420 2.384) 2.506 3.914 ( 0.576 0.747 -3.432) 3.559 3.914 ( -0.576 0.747 3.432) 3.559 4.097 ( -0.108 -0.623 -0.398) 0.747 4.097 ( 0.108 -0.623 0.398) 0.747 4.153 ( -1.336 1.047 -0.454) 1.758 4.153 ( 1.336 1.047 0.454) 1.758 4.172 ( 0.663 0.053 -1.863) 1.978 4.172 ( -0.663 0.053 1.863) 1.978 4.277 ( -1.123 -2.650 -1.704) 3.345 4.277 ( 1.123 -2.650 1.704) 3.345 4.416 ( -2.623 -3.413 -0.272) 4.313 4.416 ( 2.623 -3.413 0.272) 4.313 4.874 ( 0.985 0.400 -3.156) 3.330 4.874 ( -0.985 0.400 3.156) 3.330 5.073 ( -2.781 4.081 -4.077) 6.404 5.073 ( 2.781 4.081 4.077) 6.404 5.204 ( 0.794 1.991 -3.920) 4.467 5.204 ( -0.794 1.991 3.920) 4.467 5.594 ( -0.328 0.520 -5.345) 5.381 5.594 ( 0.328 0.520 5.345) 5.381 5.935 ( 4.261 1.570 -6.044) 7.560 5.935 ( -4.261 1.570 6.044) 7.560 6.287 ( 2.657 -1.081 -3.358) 4.416 6.287 ( -2.657 -1.081 3.358) 4.416 6.485 ( -3.927 2.407 -1.840) 4.960 6.485 ( 3.927 2.407 1.840) 4.960 6.846 ( -3.728 1.810 0.365) 4.161 6.846 ( 3.728 1.810 -0.365) 4.161 7.142 ( -0.241 -1.755 -1.754) 2.493 7.142 ( 0.241 -1.755 1.754) 2.493 7.180 ( 1.098 -2.867 -4.438) 5.396 7.180 ( -1.098 -2.867 4.438) 5.396 7.489 ( -0.393 -0.770 -1.601) 1.819 7.489 ( 0.393 -0.770 1.601) 1.819 7.557 ( 0.321 -0.646 -0.267) 0.769 7.557 ( -0.321 -0.646 0.267) 0.769 ======================= Grid point 71 (33/40) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 3.294 1.122 -5.386) 6.412 0.611 ( 1.686 3.016 0.071) 3.456 0.634 ( 2.898 5.595 -7.392) 9.713 0.694 ( 0.467 6.034 7.681) 9.779 0.800 ( -5.523 2.543 4.926) 7.826 0.818 ( -6.680 4.106 1.383) 7.962 0.880 ( -2.656 -0.789 0.725) 2.864 0.914 ( -1.173 0.993 -0.593) 1.647 0.960 ( 0.242 0.353 -2.019) 2.064 0.994 ( -0.873 1.672 3.156) 3.677 1.069 ( 1.432 1.630 -3.456) 4.081 1.118 ( -0.199 3.336 -6.813) 7.589 1.171 ( 2.063 -0.756 2.038) 2.996 1.206 ( 0.470 -1.802 -3.613) 4.065 1.216 ( -2.152 -3.151 0.261) 3.825 1.265 ( 1.333 -0.893 0.275) 1.628 1.271 ( 1.241 -1.345 1.756) 2.536 1.317 ( 0.680 -0.772 1.037) 1.461 1.356 ( 2.798 0.129 2.314) 3.634 1.366 ( -1.103 0.335 1.181) 1.651 1.399 ( -1.212 0.071 0.746) 1.425 1.419 ( 0.564 -1.892 0.179) 1.983 1.461 ( -1.240 0.396 -2.786) 3.075 1.524 ( -1.360 -2.183 -2.352) 3.485 1.533 ( -0.084 1.149 0.295) 1.189 1.568 ( -3.011 1.022 1.609) 3.563 1.616 ( -0.746 -0.892 -1.272) 1.724 1.649 ( 0.703 0.111 -1.339) 1.516 1.667 ( -0.553 -1.734 0.708) 1.953 1.679 ( -0.688 0.228 1.924) 2.056 1.737 ( 3.787 -2.595 0.311) 4.602 1.778 ( 1.990 0.309 0.003) 2.014 1.785 ( 2.068 -1.734 0.046) 2.699 1.806 ( 0.942 -0.585 -0.530) 1.229 1.845 ( 2.799 -1.066 1.508) 3.353 1.895 ( 0.537 -0.855 1.591) 1.884 1.916 ( 1.393 0.188 2.235) 2.640 1.964 ( -1.924 -3.277 -0.836) 3.891 2.008 ( 0.276 -2.463 0.841) 2.617 2.047 ( 0.005 0.818 0.411) 0.916 2.069 ( 0.611 2.443 -1.002) 2.710 2.114 ( -1.181 -0.028 -1.148) 1.647 2.173 ( 0.209 -1.492 -0.706) 1.664 2.178 ( -0.689 1.137 1.110) 1.732 2.223 ( -2.435 4.956 -1.087) 5.628 2.257 ( 1.165 -0.442 1.205) 1.733 2.308 ( -0.458 -0.838 -0.492) 1.074 2.327 ( 0.186 1.233 -1.075) 1.646 2.407 ( -3.151 0.542 1.401) 3.491 2.434 ( -4.181 0.550 -2.899) 5.118 2.454 ( 1.671 0.943 1.353) 2.348 2.487 ( 0.849 -0.504 1.064) 1.451 2.500 ( -0.665 0.585 0.361) 0.957 2.527 ( -0.692 0.361 -1.534) 1.721 2.554 ( -1.548 -1.246 0.887) 2.176 2.576 ( 1.781 -0.456 -2.388) 3.014 2.608 ( -0.504 -0.817 1.054) 1.426 2.629 ( -0.844 -0.774 0.203) 1.163 2.655 ( -1.593 -0.103 0.281) 1.621 2.676 ( 0.460 1.204 -0.203) 1.305 2.709 ( -2.136 -0.417 0.325) 2.200 2.724 ( -0.722 -0.623 -0.917) 1.323 2.754 ( 1.442 1.956 -0.682) 2.524 2.781 ( 0.710 -1.414 0.481) 1.654 2.831 ( 1.535 3.057 1.648) 3.797 2.846 ( 2.074 2.312 -0.506) 3.147 3.052 ( 0.197 -0.135 0.864) 0.896 3.068 ( 0.880 -0.326 -0.727) 1.187 3.107 ( -0.308 0.747 0.559) 0.982 3.114 ( -0.061 0.204 -0.229) 0.313 3.299 ( 0.987 1.535 0.012) 1.825 3.343 ( 0.477 2.062 1.130) 2.399 3.372 ( -0.885 2.195 -1.185) 2.647 3.413 ( -1.694 1.148 -0.097) 2.049 3.423 ( 1.136 2.862 -1.326) 3.353 3.510 ( -1.685 -0.107 -0.503) 1.761 3.558 ( 1.340 -1.606 -0.727) 2.214 3.612 ( 1.261 -2.403 0.746) 2.815 3.653 ( 0.481 -1.286 0.513) 1.466 3.664 ( 0.939 0.595 -1.899) 2.201 3.698 ( 0.043 -0.164 1.472) 1.482 3.771 ( -0.444 -2.181 1.542) 2.707 3.796 ( 1.957 -0.637 1.801) 2.735 3.830 ( 2.243 -0.368 2.893) 3.679 3.890 ( -0.906 0.367 -1.712) 1.971 3.925 ( -0.251 0.802 0.392) 0.928 4.074 ( -1.043 -0.240 -2.799) 2.997 4.094 ( -2.531 -0.691 -0.318) 2.643 4.097 ( -0.591 1.308 0.466) 1.509 4.165 ( -1.105 0.539 -0.119) 1.235 4.171 ( -0.316 0.051 0.697) 0.767 4.173 ( 0.310 0.355 -0.689) 0.835 4.245 ( -0.657 -1.562 0.969) 1.952 4.290 ( -1.766 -2.374 -1.124) 3.165 4.405 ( 2.663 -3.429 1.830) 4.711 4.470 ( 2.067 -4.557 -2.139) 5.442 4.819 ( -2.273 -1.101 0.086) 2.527 4.863 ( -2.124 -0.161 -3.537) 4.129 5.077 ( 4.355 2.328 -1.515) 5.166 5.150 ( 1.006 3.128 3.351) 4.694 5.190 ( 0.692 3.039 -1.640) 3.522 5.229 ( 0.590 3.860 1.568) 4.208 5.557 ( 0.507 0.966 -1.667) 1.992 5.632 ( -0.860 2.553 5.190) 5.848 5.872 ( -3.675 1.578 2.487) 4.710 5.919 ( -1.794 4.220 -6.984) 8.355 6.284 ( 0.611 -2.624 2.402) 3.609 6.316 ( 2.037 -1.969 -3.647) 4.618 6.429 ( -0.559 0.414 0.350) 0.779 6.523 ( -2.587 3.421 2.525) 4.977 6.851 ( 4.163 -1.081 1.746) 4.642 6.945 ( 4.965 0.687 -1.258) 5.168 7.107 ( -0.744 -4.684 -3.657) 5.989 7.154 ( 0.385 -0.042 0.106) 0.402 7.169 ( -0.006 -0.733 -1.106) 1.327 7.177 ( -2.321 -3.513 2.764) 5.037 7.456 ( -0.826 0.309 0.547) 1.038 7.507 ( -0.665 0.302 0.775) 1.064 7.552 ( -0.248 -0.455 0.473) 0.702 7.558 ( -0.354 -0.381 -0.182) 0.551 ======================= Grid point 72 (34/40) ======================= q-point: (-0.50 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 2.535 1.759 -5.694) 6.477 0.605 ( -2.535 1.759 5.694) 6.477 0.708 ( 4.918 3.935 -6.101) 8.769 0.708 ( -4.918 3.935 6.101) 8.769 0.758 ( -0.991 4.065 -1.616) 4.486 0.758 ( 0.991 4.065 1.616) 4.486 0.860 ( -1.193 2.083 -3.828) 4.519 0.860 ( 1.193 2.083 3.828) 4.519 0.978 ( 0.104 -1.366 -0.257) 1.394 0.978 ( -0.104 -1.366 0.257) 1.394 1.075 ( -1.224 -0.015 -2.268) 2.578 1.075 ( 1.224 -0.015 2.268) 2.578 1.173 ( 1.959 -0.414 -2.653) 3.324 1.173 ( -1.959 -0.414 2.653) 3.324 1.265 ( 1.395 -2.025 -2.048) 3.200 1.265 ( -1.395 -2.025 2.048) 3.200 1.329 ( 1.071 1.054 -2.776) 3.157 1.329 ( -1.071 1.054 2.776) 3.157 1.360 ( -1.355 0.123 -2.591) 2.927 1.360 ( 1.355 0.123 2.591) 2.927 1.410 ( -1.639 -0.446 -1.404) 2.204 1.410 ( 1.639 -0.446 1.404) 2.204 1.459 ( -2.900 0.685 -2.644) 3.984 1.459 ( 2.900 0.685 2.644) 3.984 1.536 ( 0.889 1.000 -1.609) 2.093 1.536 ( -0.889 1.000 1.609) 2.093 1.630 ( -2.231 -2.675 -0.409) 3.507 1.630 ( 2.231 -2.675 0.409) 3.507 1.672 ( 1.386 0.236 -2.829) 3.159 1.672 ( -1.386 0.236 2.829) 3.159 1.786 ( -0.353 -1.868 -2.342) 3.016 1.786 ( 0.353 -1.868 2.342) 3.016 1.809 ( 1.530 0.322 -1.277) 2.019 1.809 ( -1.530 0.322 1.277) 2.019 1.905 ( 0.723 -4.908 -1.660) 5.231 1.905 ( -0.723 -4.908 1.660) 5.231 1.952 ( 0.777 -1.135 -2.986) 3.287 1.952 ( -0.777 -1.135 2.986) 3.287 2.042 ( -1.347 -0.774 -1.417) 2.103 2.042 ( 1.347 -0.774 1.417) 2.103 2.085 ( -2.945 2.015 -1.669) 3.939 2.085 ( 2.945 2.015 1.669) 3.939 2.135 ( -3.625 2.323 -0.193) 4.310 2.135 ( 3.625 2.323 0.193) 4.310 2.257 ( -1.682 1.066 -1.886) 2.742 2.257 ( 1.682 1.066 1.886) 2.742 2.320 ( -1.421 1.278 -0.922) 2.122 2.320 ( 1.421 1.278 0.922) 2.122 2.356 ( 0.843 0.754 -1.736) 2.071 2.356 ( -0.843 0.754 1.736) 2.071 2.481 ( 0.943 0.230 -1.321) 1.640 2.481 ( -0.943 0.230 1.321) 1.640 2.499 ( -0.322 0.583 -1.431) 1.578 2.499 ( 0.322 0.583 1.431) 1.578 2.578 ( -0.423 0.208 -1.067) 1.167 2.578 ( 0.423 0.208 1.067) 1.167 2.622 ( 0.046 -1.071 -1.449) 1.802 2.622 ( -0.046 -1.071 1.449) 1.802 2.652 ( -2.252 -0.280 -0.746) 2.388 2.652 ( 2.252 -0.280 0.746) 2.388 2.700 ( -1.177 -0.031 -0.470) 1.267 2.700 ( 1.177 -0.031 0.470) 1.267 2.780 ( -0.590 0.411 -0.197) 0.746 2.780 ( 0.590 0.411 0.197) 0.746 2.860 ( -0.045 1.865 -1.571) 2.439 2.860 ( 0.045 1.865 1.571) 2.439 3.067 ( -0.316 0.025 -1.304) 1.342 3.067 ( 0.316 0.025 1.304) 1.342 3.109 ( 0.082 0.468 -0.950) 1.062 3.109 ( -0.082 0.468 0.950) 1.062 3.332 ( -1.517 0.805 -0.551) 1.803 3.332 ( 1.517 0.805 0.551) 1.803 3.370 ( 0.970 1.178 -1.903) 2.439 3.370 ( -0.970 1.178 1.903) 2.439 3.461 ( -2.449 2.483 0.293) 3.500 3.461 ( 2.449 2.483 -0.293) 3.500 3.592 ( -1.198 -1.829 -0.611) 2.270 3.592 ( 1.198 -1.829 0.611) 2.270 3.677 ( 1.100 0.345 -2.223) 2.504 3.677 ( -1.100 0.345 2.223) 2.504 3.732 ( -2.610 -1.314 -0.297) 2.937 3.732 ( 2.610 -1.314 0.297) 2.937 3.854 ( -1.584 -0.613 -2.645) 3.144 3.854 ( 1.584 -0.613 2.645) 3.144 3.897 ( -2.247 0.016 -2.631) 3.460 3.897 ( 2.247 0.016 2.631) 3.460 4.052 ( 1.067 0.796 -2.182) 2.556 4.052 ( -1.067 0.796 2.182) 2.556 4.126 ( -2.097 -0.119 -0.864) 2.271 4.126 ( 2.097 -0.119 0.864) 2.271 4.171 ( 0.510 0.241 -1.770) 1.858 4.171 ( -0.510 0.241 1.770) 1.858 4.255 ( -0.536 -1.362 -1.913) 2.409 4.255 ( 0.536 -1.362 1.913) 2.409 4.463 ( -0.914 -4.536 -3.143) 5.594 4.463 ( 0.914 -4.536 3.143) 5.594 4.810 ( 0.056 -1.487 -3.373) 3.686 4.810 ( -0.056 -1.487 3.373) 3.686 5.143 ( 1.524 1.024 -3.343) 3.814 5.143 ( -1.524 1.024 3.343) 3.814 5.218 ( 0.977 4.502 -3.023) 5.511 5.218 ( -0.977 4.502 3.023) 5.511 5.604 ( 3.169 4.138 -5.235) 7.387 5.604 ( -3.169 4.138 5.235) 7.387 5.853 ( -0.192 2.884 -3.782) 4.759 5.853 ( 0.192 2.884 3.782) 4.759 6.313 ( -0.111 -2.951 -2.962) 4.182 6.313 ( 0.111 -2.951 2.962) 4.182 6.463 ( 0.624 1.113 -3.206) 3.451 6.463 ( -0.624 1.113 3.206) 3.451 6.950 ( -2.819 -2.653 -2.696) 4.717 6.950 ( 2.819 -2.653 2.696) 4.717 7.123 ( 3.215 -2.777 -6.754) 7.979 7.123 ( -3.215 -2.777 6.754) 7.979 7.164 ( 0.104 -0.629 -0.727) 0.967 7.164 ( -0.104 -0.629 0.727) 0.967 7.475 ( 0.753 1.502 -3.538) 3.917 7.475 ( -0.753 1.502 3.538) 3.917 7.552 ( 0.094 -0.251 -0.727) 0.775 7.552 ( -0.094 -0.251 0.727) 0.775 ======================= Grid point 75 (35/40) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -0.005 3.063 -1.574) 3.444 0.653 ( 0.005 3.063 1.574) 3.444 0.795 ( -0.256 7.253 -5.386) 9.038 0.795 ( 0.256 7.253 5.386) 9.038 0.906 ( -1.906 0.642 -1.831) 2.720 0.906 ( 1.906 0.642 1.831) 2.720 0.930 ( 1.894 2.255 -4.984) 5.789 0.930 ( -1.894 2.255 4.984) 5.789 1.035 ( -2.613 -2.563 -0.376) 3.680 1.035 ( 2.613 -2.563 0.376) 3.680 1.089 ( -2.346 2.460 -2.158) 4.026 1.089 ( 2.346 2.460 2.158) 4.026 1.149 ( 2.434 -3.981 -1.477) 4.894 1.149 ( -2.434 -3.981 1.477) 4.894 1.223 ( 1.123 -1.995 -1.581) 2.783 1.223 ( -1.123 -1.995 1.581) 2.783 1.287 ( -0.458 3.605 -1.154) 3.813 1.287 ( 0.458 3.605 1.154) 3.813 1.338 ( -0.394 1.043 -0.666) 1.299 1.338 ( 0.394 1.043 0.666) 1.299 1.378 ( -0.223 -1.817 -2.460) 3.067 1.378 ( 0.223 -1.817 2.460) 3.067 1.504 ( -1.577 -0.701 -1.654) 2.390 1.504 ( 1.577 -0.701 1.654) 2.390 1.567 ( -1.202 -3.718 -1.776) 4.292 1.567 ( 1.202 -3.718 1.776) 4.292 1.591 ( -0.786 -1.032 -1.052) 1.670 1.591 ( 0.786 -1.032 1.052) 1.670 1.646 ( -0.291 -0.723 -3.161) 3.255 1.646 ( 0.291 -0.723 3.161) 3.255 1.717 ( -0.123 0.002 -0.799) 0.808 1.717 ( 0.123 0.002 0.799) 0.808 1.786 ( -0.119 3.067 -1.611) 3.467 1.786 ( 0.119 3.067 1.611) 3.467 1.867 ( -1.629 1.820 -1.738) 2.998 1.867 ( 1.629 1.820 1.738) 2.998 1.905 ( -1.426 -2.898 -2.050) 3.825 1.905 ( 1.426 -2.898 2.050) 3.825 2.023 ( -0.684 0.345 -0.551) 0.944 2.023 ( 0.684 0.345 0.551) 0.944 2.105 ( -1.617 -0.212 -0.427) 1.686 2.105 ( 1.617 -0.212 0.427) 1.686 2.183 ( -2.803 0.997 -2.295) 3.758 2.183 ( 2.803 0.997 2.295) 3.758 2.269 ( -3.473 -0.965 -2.155) 4.199 2.269 ( 3.473 -0.965 2.155) 4.199 2.358 ( -1.772 1.820 -2.163) 3.337 2.358 ( 1.772 1.820 2.163) 3.337 2.397 ( -3.051 -1.631 -0.311) 3.474 2.397 ( 3.051 -1.631 0.311) 3.474 2.469 ( -0.820 -0.743 -2.444) 2.683 2.469 ( 0.820 -0.743 2.444) 2.683 2.502 ( 0.855 -0.525 -2.540) 2.731 2.502 ( -0.855 -0.525 2.540) 2.731 2.557 ( -0.976 0.046 -0.330) 1.031 2.557 ( 0.976 0.046 0.330) 1.031 2.646 ( -0.166 0.689 -0.377) 0.803 2.646 ( 0.166 0.689 0.377) 0.803 2.667 ( -1.620 -0.028 0.367) 1.661 2.667 ( 1.620 -0.028 -0.367) 1.661 2.725 ( 1.050 -0.483 -0.744) 1.375 2.725 ( -1.050 -0.483 0.744) 1.375 2.759 ( 0.073 -0.084 -0.278) 0.299 2.759 ( -0.073 -0.084 0.278) 0.299 2.872 ( 0.161 1.746 -0.693) 1.886 2.872 ( -0.161 1.746 0.693) 1.886 3.044 ( 0.561 -0.453 -0.442) 0.845 3.044 ( -0.561 -0.453 0.442) 0.845 3.124 ( 0.178 0.661 -0.769) 1.030 3.124 ( -0.178 0.661 0.769) 1.030 3.380 ( -1.638 3.383 -0.507) 3.793 3.380 ( 1.638 3.383 0.507) 3.793 3.443 ( -1.169 1.418 -0.344) 1.870 3.443 ( 1.169 1.418 0.344) 1.870 3.485 ( -1.341 -0.389 0.015) 1.396 3.485 ( 1.341 -0.389 -0.015) 1.396 3.554 ( 0.700 1.648 -0.968) 2.035 3.554 ( -0.700 1.648 0.968) 2.035 3.644 ( -1.188 -1.706 -0.818) 2.233 3.644 ( 1.188 -1.706 0.818) 2.233 3.682 ( 0.244 -1.491 -2.007) 2.512 3.682 ( -0.244 -1.491 2.007) 2.512 3.781 ( 0.425 -0.499 -1.941) 2.049 3.781 ( -0.425 -0.499 1.941) 2.049 3.945 ( 0.470 1.963 -2.862) 3.502 3.945 ( -0.470 1.963 2.862) 3.502 4.073 ( -0.086 -1.727 -0.933) 1.965 4.073 ( 0.086 -1.727 0.933) 1.965 4.169 ( 1.525 0.653 -2.165) 2.727 4.169 ( -1.525 0.653 2.165) 2.727 4.177 ( 0.914 0.038 -2.079) 2.271 4.177 ( -0.914 0.038 2.079) 2.271 4.230 ( 0.168 -1.278 -2.693) 2.985 4.230 ( -0.168 -1.278 2.693) 2.985 4.332 ( -1.313 -3.997 -1.178) 4.369 4.332 ( 1.313 -3.997 1.178) 4.369 4.869 ( 0.759 -0.640 -2.748) 2.922 4.869 ( -0.759 -0.640 2.749) 2.922 5.151 ( -2.341 2.692 -3.152) 4.761 5.151 ( 2.341 2.692 3.152) 4.761 5.256 ( 0.293 2.459 -2.145) 3.276 5.256 ( -0.293 2.459 2.145) 3.276 5.645 ( -1.731 3.989 -3.047) 5.310 5.645 ( 1.731 3.989 3.047) 5.310 5.928 ( 3.954 -2.145 -3.787) 5.880 5.928 ( -3.954 -2.145 3.787) 5.880 6.261 ( 1.740 -1.066 -2.519) 3.242 6.261 ( -1.740 -1.066 2.519) 3.242 6.543 ( -3.630 2.464 -2.097) 4.863 6.543 ( 3.630 2.464 2.097) 4.863 6.894 ( -2.509 2.621 -1.276) 3.846 6.894 ( 2.509 2.621 1.276) 3.846 7.052 ( -0.448 -5.029 -4.983) 7.094 7.052 ( 0.448 -5.029 4.983) 7.094 7.163 ( -0.084 0.004 -0.110) 0.138 7.163 ( 0.084 0.004 0.110) 0.138 7.472 ( 0.432 -0.678 -2.015) 2.170 7.472 ( -0.432 -0.678 2.015) 2.170 7.545 ( 0.423 -0.437 -0.664) 0.900 7.545 ( -0.423 -0.437 0.664) 0.900 ======================= Grid point 77 (36/40) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -1.042 1.529 -2.119) 2.813 0.656 ( -0.458 0.864 -2.972) 3.129 0.771 ( 0.878 6.383 -3.542) 7.353 0.833 ( -0.342 6.285 5.167) 8.143 0.852 ( -2.050 1.855 2.487) 3.718 0.881 ( -1.611 1.886 3.005) 3.897 0.919 ( -4.481 3.670 -0.453) 5.810 0.936 ( -0.108 0.525 -0.022) 0.537 0.977 ( -1.538 2.175 -1.375) 2.998 1.014 ( -3.524 0.147 -1.118) 3.700 1.050 ( -0.405 -0.938 1.429) 1.756 1.083 ( -2.660 -3.669 0.209) 4.537 1.151 ( 1.209 -2.266 0.115) 2.571 1.193 ( 0.120 -3.903 0.694) 3.966 1.223 ( 1.285 1.660 -0.077) 2.101 1.262 ( 3.184 -0.462 0.465) 3.251 1.275 ( 0.404 4.656 -1.168) 4.817 1.317 ( 1.949 -0.693 1.901) 2.809 1.344 ( 0.230 -2.565 0.639) 2.653 1.365 ( 0.065 -1.297 -1.066) 1.680 1.391 ( 1.668 1.942 -1.310) 2.876 1.406 ( 3.739 3.230 -0.377) 4.955 1.457 ( -0.351 -1.665 -2.607) 3.113 1.507 ( -0.608 0.811 -2.146) 2.373 1.536 ( -1.484 -1.425 -1.336) 2.454 1.564 ( -2.980 -1.361 0.720) 3.354 1.574 ( -1.242 -2.752 -0.988) 3.177 1.597 ( -1.430 -3.073 -0.839) 3.492 1.609 ( 0.420 -3.680 -1.986) 4.202 1.659 ( 0.660 -2.542 1.900) 3.241 1.721 ( 0.388 -2.166 1.299) 2.556 1.735 ( 1.826 1.317 3.587) 4.235 1.776 ( 0.193 2.277 -0.221) 2.296 1.802 ( -2.219 -1.776 -1.559) 3.242 1.867 ( 1.409 0.055 -1.913) 2.377 1.875 ( 1.192 2.144 1.832) 3.062 1.930 ( 0.486 1.211 2.558) 2.872 1.952 ( 3.316 2.033 1.880) 4.320 2.016 ( -0.370 2.233 0.616) 2.346 2.051 ( 2.222 -0.534 -0.570) 2.355 2.087 ( 0.770 -1.109 -0.061) 1.351 2.118 ( -1.657 -1.941 -2.292) 3.430 2.156 ( 0.906 0.459 -0.683) 1.224 2.182 ( -3.177 0.054 -1.521) 3.522 2.251 ( 0.724 1.394 3.011) 3.396 2.280 ( 0.347 -0.936 -1.597) 1.883 2.319 ( -1.446 -0.603 2.191) 2.694 2.369 ( 1.144 2.987 -0.605) 3.255 2.386 ( -1.423 -0.204 0.324) 1.474 2.457 ( -0.313 -0.276 -0.214) 0.469 2.467 ( 1.356 -0.413 1.370) 1.972 2.491 ( -0.758 1.738 0.271) 1.915 2.507 ( 0.927 -0.090 0.342) 0.992 2.516 ( 1.295 -1.407 0.495) 1.975 2.538 ( 0.358 -0.458 -0.979) 1.139 2.553 ( 0.046 -0.107 -0.703) 0.712 2.595 ( -2.486 0.130 -0.120) 2.493 2.615 ( -1.347 -0.496 0.496) 1.519 2.664 ( -2.255 0.677 -0.716) 2.461 2.692 ( 0.231 0.627 0.407) 0.783 2.707 ( -1.841 -0.967 -1.634) 2.644 2.718 ( 1.777 1.068 0.217) 2.084 2.752 ( -0.007 -0.906 0.133) 0.915 2.774 ( 0.486 -0.116 -0.329) 0.599 2.883 ( 0.620 1.012 0.734) 1.395 2.890 ( 1.168 1.240 0.052) 1.705 3.046 ( 0.341 -0.310 0.800) 0.924 3.057 ( 0.849 -0.633 -0.621) 1.228 3.118 ( -0.292 0.240 -0.118) 0.396 3.124 ( -0.281 0.525 -0.007) 0.596 3.351 ( -0.540 2.727 -0.446) 2.816 3.392 ( -1.034 2.072 -0.088) 2.317 3.412 ( -0.848 1.239 -1.192) 1.917 3.435 ( -2.233 1.787 0.776) 2.964 3.484 ( 2.389 1.759 -1.383) 3.274 3.516 ( 1.634 -1.264 0.218) 2.078 3.549 ( -0.992 2.748 0.373) 2.945 3.574 ( 0.291 -0.468 -0.788) 0.961 3.636 ( 2.071 -0.261 0.033) 2.088 3.664 ( 1.481 -0.747 -0.542) 1.745 3.679 ( -0.106 -1.613 0.478) 1.686 3.713 ( 0.830 -2.848 1.059) 3.150 3.787 ( 1.127 -0.195 1.737) 2.080 3.811 ( 1.679 -1.157 0.748) 2.172 3.924 ( -0.814 2.302 -0.297) 2.460 3.955 ( -0.410 1.801 0.191) 1.857 4.052 ( -1.017 -1.977 -0.908) 2.401 4.067 ( -0.894 -1.096 -0.515) 1.505 4.137 ( -1.911 1.761 1.709) 3.111 4.168 ( -0.421 -0.152 -1.589) 1.651 4.182 ( -0.079 0.991 1.243) 1.592 4.186 ( 0.630 0.653 -0.473) 1.023 4.215 ( -0.076 -0.555 -0.669) 0.872 4.234 ( -1.012 -2.293 0.695) 2.601 4.326 ( 1.627 -3.745 -0.363) 4.100 4.362 ( 0.892 -5.123 -0.036) 5.200 4.796 ( -3.809 -0.803 -0.275) 3.902 4.835 ( -3.822 -2.154 -2.079) 4.855 5.133 ( 1.730 2.754 -1.856) 3.744 5.191 ( -0.710 0.642 1.798) 2.037 5.267 ( 2.110 3.518 -0.749) 4.170 5.294 ( 1.699 2.168 0.964) 2.918 5.660 ( 4.948 7.678 -0.620) 9.155 5.715 ( 1.857 4.787 5.342) 7.409 5.880 ( -2.136 -0.826 1.610) 2.800 5.969 ( 2.273 -0.787 -7.811) 8.173 6.237 ( -1.675 -1.368 2.372) 3.210 6.268 ( 0.459 -2.096 -2.470) 3.271 6.456 ( -3.012 2.191 0.056) 3.725 6.558 ( -4.208 -0.416 2.126) 4.733 6.844 ( 0.062 0.735 0.493) 0.887 6.948 ( -1.250 -1.426 -0.876) 2.089 7.009 ( 2.100 -2.705 -2.334) 4.145 7.084 ( -0.457 -4.136 2.053) 4.640 7.162 ( 0.122 0.236 -0.182) 0.322 7.166 ( 0.027 0.058 0.022) 0.068 7.469 ( 0.928 0.893 1.149) 1.725 7.505 ( 1.104 -0.465 0.474) 1.288 7.543 ( -0.157 -0.280 0.611) 0.690 7.549 ( 0.293 -0.468 -0.885) 1.043 ======================= Grid point 78 (37/40) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -0.482 -0.142 -1.440) 1.525 0.615 ( 0.482 -0.142 1.440) 1.525 0.805 ( 2.319 3.719 -2.386) 4.990 0.805 ( -2.319 3.719 2.386) 4.990 0.860 ( -1.119 3.094 -2.039) 3.871 0.860 ( 1.119 3.094 2.039) 3.871 0.914 ( -1.502 4.314 -3.428) 5.711 0.914 ( 1.502 4.314 3.428) 5.711 0.952 ( -1.576 -0.729 -0.980) 1.994 0.952 ( 1.576 -0.729 0.980) 1.994 1.058 ( -0.124 0.863 -2.802) 2.935 1.058 ( 0.124 0.863 2.802) 2.935 1.168 ( -1.134 -3.283 -1.190) 3.671 1.168 ( 1.134 -3.283 1.190) 3.671 1.258 ( -0.481 1.291 -2.726) 3.054 1.258 ( 0.481 1.291 2.726) 3.054 1.315 ( -1.749 -1.353 -1.499) 2.671 1.315 ( 1.749 -1.353 1.499) 2.671 1.377 ( -0.832 0.015 -1.968) 2.136 1.377 ( 0.832 0.015 1.968) 2.136 1.423 ( 1.476 3.227 -3.841) 5.229 1.423 ( -1.476 3.227 3.841) 5.229 1.470 ( 0.191 -0.272 -1.658) 1.691 1.470 ( -0.191 -0.272 1.658) 1.691 1.517 ( 0.441 -2.741 -1.346) 3.085 1.517 ( -0.441 -2.741 1.346) 3.085 1.551 ( -0.603 -3.065 -1.553) 3.488 1.551 ( 0.603 -3.065 1.553) 3.488 1.664 ( -2.673 -2.749 -0.552) 3.873 1.664 ( 2.673 -2.749 0.552) 3.873 1.742 ( 1.222 -1.720 -0.780) 2.250 1.742 ( -1.222 -1.720 0.780) 2.250 1.776 ( 0.864 0.597 -3.050) 3.226 1.776 ( -0.864 0.597 3.050) 3.226 1.886 ( 1.656 0.290 -1.757) 2.432 1.886 ( -1.656 0.290 1.757) 2.432 1.958 ( -0.858 1.120 -1.751) 2.249 1.958 ( 0.858 1.120 1.751) 2.249 2.049 ( -1.900 1.958 -1.876) 3.311 2.049 ( 1.900 1.958 1.876) 3.311 2.112 ( 1.834 -2.727 -1.495) 3.611 2.112 ( -1.834 -2.727 1.495) 3.611 2.138 ( -0.534 1.690 -2.254) 2.867 2.138 ( 0.534 1.690 2.254) 2.867 2.292 ( 0.596 0.368 -3.334) 3.407 2.292 ( -0.596 0.368 3.334) 3.407 2.337 ( -2.583 1.072 -2.720) 3.901 2.337 ( 2.583 1.072 2.720) 3.901 2.385 ( -0.821 1.447 -1.675) 2.361 2.385 ( 0.821 1.447 1.675) 2.361 2.490 ( -0.079 0.269 -0.817) 0.863 2.490 ( 0.079 0.269 0.817) 0.863 2.521 ( -1.005 1.007 -1.463) 2.040 2.521 ( 1.005 1.007 1.463) 2.040 2.564 ( -1.082 -0.388 0.116) 1.155 2.564 ( 1.082 -0.388 -0.116) 1.155 2.595 ( -1.384 -1.082 -0.909) 1.978 2.595 ( 1.384 -1.082 0.909) 1.978 2.644 ( -2.702 -0.808 -0.958) 2.978 2.644 ( 2.702 -0.808 0.958) 2.978 2.715 ( -1.051 1.323 -0.712) 1.833 2.715 ( 1.051 1.323 0.712) 1.833 2.771 ( -0.577 -0.627 -0.901) 1.241 2.771 ( 0.577 -0.627 0.901) 1.241 2.896 ( 0.076 0.646 -1.236) 1.396 2.896 ( -0.076 0.646 1.236) 1.396 3.059 ( -0.149 -0.595 -1.038) 1.206 3.059 ( 0.149 -0.595 1.038) 1.206 3.117 ( 0.013 0.164 -0.240) 0.291 3.117 ( -0.013 0.164 0.240) 0.291 3.360 ( -0.536 1.453 -1.061) 1.877 3.360 ( 0.536 1.453 1.061) 1.877 3.409 ( 0.147 2.569 -0.874) 2.717 3.409 ( -0.147 2.569 0.874) 2.717 3.519 ( 1.262 1.017 -0.620) 1.735 3.519 ( -1.262 1.017 0.620) 1.735 3.554 ( -1.232 0.087 -0.826) 1.486 3.554 ( 1.232 0.087 0.826) 1.486 3.672 ( 0.830 -1.119 -1.384) 1.963 3.672 ( -0.830 -1.119 1.384) 1.963 3.704 ( -1.826 -0.989 -0.266) 2.094 3.704 ( 1.826 -0.989 0.266) 2.094 3.824 ( -0.390 -1.648 -2.103) 2.700 3.824 ( 0.390 -1.648 2.103) 2.700 3.930 ( -0.587 2.379 -1.939) 3.124 3.930 ( 0.587 2.379 1.939) 3.124 4.044 ( 0.587 -1.540 -0.941) 1.898 4.044 ( -0.587 -1.540 0.941) 1.898 4.138 ( -0.315 1.369 -2.185) 2.598 4.138 ( 0.315 1.369 2.185) 2.598 4.189 ( 0.805 1.697 -2.092) 2.811 4.189 ( -0.805 1.697 2.092) 2.811 4.220 ( 0.251 -1.812 -1.997) 2.708 4.220 ( -0.251 -1.812 1.997) 2.708 4.358 ( -0.626 -5.042 -0.963) 5.171 4.358 ( 0.626 -5.042 0.963) 5.171 4.768 ( 0.229 -2.111 -2.797) 3.512 4.768 ( -0.229 -2.111 2.797) 3.512 5.165 ( 1.119 0.981 -1.812) 2.345 5.165 ( -1.119 0.981 1.812) 2.345 5.302 ( 0.898 3.180 -2.136) 3.935 5.302 ( -0.898 3.180 2.136) 3.935 5.747 ( 2.575 7.912 -5.635) 10.048 5.747 ( -2.575 7.912 5.635) 10.048 5.901 ( -2.253 1.406 -7.316) 7.783 5.901 ( 2.253 1.406 7.316) 7.783 6.249 ( -0.638 -2.946 -2.288) 3.785 6.249 ( 0.638 -2.946 2.288) 3.785 6.466 ( -2.344 -0.718 -0.930) 2.622 6.466 ( 2.344 -0.718 0.930) 2.622 6.886 ( -2.909 -2.815 -1.428) 4.292 6.886 ( 2.909 -2.815 1.428) 4.292 7.060 ( 1.662 -2.312 -3.680) 4.653 7.060 ( -1.662 -2.312 3.680) 4.653 7.165 ( 0.032 0.203 -0.077) 0.219 7.165 ( -0.032 0.203 0.077) 0.219 7.502 ( 0.466 1.006 -3.039) 3.235 7.502 ( -0.466 1.006 3.039) 3.235 7.546 ( 0.100 -0.315 -0.903) 0.962 7.546 ( -0.100 -0.315 0.903) 0.962 ======================= Grid point 81 (38/40) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 0.000 0.000) 0.000 0.684 ( -0.000 0.000 0.000) 0.000 0.900 ( -0.000 -0.000 -0.000) 0.000 0.900 ( -0.000 0.000 -0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 -0.000) 0.000 0.959 ( -0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 1.005 ( 0.000 0.000 -0.000) 0.000 1.005 ( 0.000 0.000 0.000) 0.000 1.039 ( -0.000 0.000 -0.000) 0.000 1.039 ( -0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 -0.000) 0.000 1.149 ( -0.000 0.000 0.000) 0.000 1.191 ( -0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.308 ( -0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.399 ( -0.000 0.000 -0.000) 0.000 1.399 ( -0.000 0.000 0.000) 0.000 1.483 ( -0.000 -0.000 -0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.489 ( -0.000 0.000 -0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 -0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.654 ( -0.000 0.000 0.000) 0.000 1.654 ( -0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.843 ( -0.000 -0.000 -0.000) 0.000 1.843 ( 0.000 -0.000 0.000) 0.000 1.844 ( -0.000 0.000 -0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.908 ( -0.000 0.000 -0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 2.055 ( -0.000 0.000 -0.000) 0.000 2.055 ( -0.000 0.000 0.000) 0.000 2.067 ( 0.000 -0.000 -0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.209 ( -0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.241 ( -0.000 0.000 -0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.347 ( -0.000 0.000 -0.000) 0.000 2.347 ( -0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 -0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 -0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 -0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.565 ( -0.000 0.000 -0.000) 0.000 2.565 ( -0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.661 ( -0.000 0.000 -0.000) 0.000 2.661 ( -0.000 0.000 0.000) 0.000 2.720 ( -0.000 0.000 -0.000) 0.000 2.720 ( -0.000 0.000 0.000) 0.000 2.755 ( -0.000 0.000 -0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.886 ( -0.000 0.000 0.000) 0.000 3.039 ( -0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.133 ( -0.000 0.000 0.000) 0.000 3.439 ( -2.029 -2.022 -0.453) 2.900 3.439 ( 2.029 -2.022 0.453) 2.900 3.440 ( -2.029 2.022 -0.453) 2.900 3.440 ( 2.029 2.022 0.453) 2.900 3.472 ( 0.000 0.000 -0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.601 ( -0.000 -0.000 -0.000) 0.000 3.601 ( 0.000 -0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.645 ( -0.000 0.000 -0.000) 0.000 3.645 ( -0.000 0.000 0.000) 0.000 3.775 ( -0.000 0.000 -0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 -0.000) 0.000 3.976 ( -0.000 0.000 0.000) 0.000 4.043 ( -0.000 0.000 -0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.170 ( -0.000 0.000 -0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 -0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 -0.000) 0.000 4.218 ( -0.000 0.000 0.000) 0.000 4.280 ( -0.000 0.000 -0.000) 0.000 4.280 ( -0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 -0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 5.179 ( -0.000 0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 5.709 ( -0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 -0.000) 0.000 5.886 ( -0.000 0.000 0.000) 0.000 6.250 ( 0.000 0.000 -0.000) 0.000 6.250 ( -0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.953 ( -0.000 -0.000 -0.000) 0.000 6.953 ( 0.000 0.000 -0.000) 0.000 6.965 ( -0.000 -0.000 0.000) 0.000 6.965 ( -0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.164 ( -0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.464 ( -0.000 0.000 0.000) 0.000 7.540 ( -0.000 0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 85 (39/40) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -2.508 -1.031 -1.637) 3.167 0.650 ( -2.507 1.031 -1.637) 3.167 0.860 ( -1.774 -1.129 -0.663) 2.205 0.860 ( -1.774 1.129 -0.663) 2.205 0.916 ( -3.158 -2.506 1.227) 4.214 0.916 ( -3.158 2.506 1.227) 4.214 0.941 ( -0.753 -1.319 -0.153) 1.527 0.941 ( -0.753 1.319 -0.153) 1.527 1.009 ( 0.430 -3.000 2.209) 3.751 1.009 ( 0.430 3.001 2.209) 3.751 1.068 ( 0.007 -3.474 0.851) 3.577 1.068 ( 0.007 3.474 0.851) 3.577 1.115 ( 0.611 -1.543 -0.232) 1.676 1.115 ( 0.611 1.543 -0.232) 1.676 1.241 ( 0.923 -1.881 -0.801) 2.243 1.241 ( 0.923 1.881 -0.801) 2.243 1.295 ( 0.064 -0.220 -0.042) 0.233 1.295 ( 0.064 0.220 -0.042) 0.233 1.373 ( 2.129 -2.217 -2.525) 3.977 1.373 ( 2.129 2.217 -2.525) 3.977 1.401 ( 0.709 -0.523 1.011) 1.341 1.401 ( 0.709 0.523 1.011) 1.341 1.471 ( 0.460 -1.361 0.797) 1.643 1.471 ( 0.460 1.361 0.797) 1.643 1.527 ( -0.805 -0.276 1.578) 1.793 1.527 ( -0.805 0.276 1.578) 1.793 1.571 ( -0.976 -0.904 -3.492) 3.737 1.571 ( -0.976 0.904 -3.492) 3.737 1.609 ( -1.318 -2.900 0.327) 3.203 1.609 ( -1.318 2.900 0.327) 3.203 1.696 ( -0.738 -2.087 -0.887) 2.384 1.696 ( -0.738 2.087 -0.887) 2.384 1.822 ( 0.213 -3.621 1.641) 3.981 1.822 ( 0.213 3.621 1.641) 3.981 1.881 ( 0.320 -2.818 -0.936) 2.986 1.881 ( 0.320 2.818 -0.936) 2.986 1.972 ( 2.907 -1.067 1.916) 3.641 1.972 ( 2.907 1.067 1.916) 3.641 2.037 ( 0.217 -1.416 -2.224) 2.645 2.037 ( 0.217 1.416 -2.224) 2.645 2.073 ( 0.268 -1.396 0.547) 1.524 2.073 ( 0.268 1.396 0.547) 1.524 2.180 ( -0.543 -1.642 -0.181) 1.739 2.180 ( -0.543 1.642 -0.181) 1.739 2.264 ( -0.194 -1.226 1.715) 2.117 2.264 ( -0.194 1.226 1.715) 2.117 2.326 ( 0.515 -3.753 -0.657) 3.845 2.326 ( 0.515 3.753 -0.657) 3.845 2.435 ( 0.112 -2.727 -0.781) 2.838 2.435 ( 0.112 2.727 -0.781) 2.838 2.486 ( 1.524 -1.561 3.140) 3.823 2.486 ( 1.524 1.561 3.140) 3.823 2.511 ( 1.156 -0.549 -0.314) 1.318 2.511 ( 1.156 0.549 -0.314) 1.318 2.545 ( -1.018 -1.306 0.016) 1.656 2.545 ( -1.018 1.306 0.016) 1.656 2.605 ( -2.342 -0.699 -0.140) 2.448 2.605 ( -2.342 0.699 -0.140) 2.448 2.683 ( -2.380 -1.152 -1.523) 3.052 2.683 ( -2.380 1.152 -1.523) 3.052 2.714 ( 1.982 -1.200 0.022) 2.317 2.714 ( 1.982 1.200 0.022) 2.317 2.759 ( 0.063 -1.106 0.290) 1.145 2.759 ( 0.063 1.106 0.290) 1.145 2.892 ( 0.412 -0.370 0.029) 0.554 2.892 ( 0.412 0.370 0.029) 0.554 3.046 ( 0.568 -0.328 -0.088) 0.662 3.046 ( 0.568 0.328 -0.088) 0.662 3.125 ( -0.532 -0.316 -0.353) 0.712 3.125 ( -0.532 0.316 -0.353) 0.712 3.396 ( -1.520 -1.184 -0.598) 2.017 3.396 ( -1.520 1.184 -0.598) 2.017 3.453 ( -0.318 -1.339 0.121) 1.381 3.453 ( -0.318 1.339 0.121) 1.381 3.488 ( 0.853 -1.021 0.066) 1.332 3.488 ( 0.853 1.021 0.066) 1.332 3.603 ( 0.120 -0.527 -1.452) 1.550 3.603 ( 0.120 0.527 -1.452) 1.550 3.634 ( 0.664 -1.385 0.242) 1.554 3.634 ( 0.664 1.385 0.242) 1.554 3.662 ( 1.703 -1.423 1.085) 2.470 3.662 ( 1.703 1.423 1.085) 2.470 3.791 ( 0.981 -0.594 0.722) 1.355 3.791 ( 0.981 0.594 0.722) 1.355 3.969 ( -0.259 -1.366 -0.441) 1.459 3.969 ( -0.259 1.366 -0.441) 1.459 4.035 ( -1.395 -1.153 0.695) 1.938 4.035 ( -1.395 1.153 0.695) 1.938 4.169 ( 0.174 -0.476 -1.889) 1.956 4.169 ( 0.174 0.476 -1.889) 1.956 4.182 ( -0.404 -1.200 2.230) 2.564 4.182 ( -0.404 1.200 2.230) 2.564 4.229 ( 0.917 -1.246 -0.701) 1.698 4.229 ( 0.917 1.246 -0.701) 1.698 4.279 ( -0.184 -1.510 0.099) 1.524 4.279 ( -0.184 1.510 0.099) 1.524 4.797 ( -4.583 -1.065 -0.770) 4.768 4.797 ( -4.583 1.065 -0.770) 4.768 5.180 ( -0.012 -1.562 -0.487) 1.637 5.180 ( -0.012 1.562 -0.487) 1.637 5.313 ( 2.252 -0.587 -0.123) 2.330 5.313 ( 2.252 0.587 -0.123) 2.330 5.784 ( 4.738 -1.588 5.354) 7.324 5.784 ( 4.738 1.588 5.354) 7.324 5.888 ( 2.049 -4.554 -5.106) 7.142 5.888 ( 2.049 4.554 -5.106) 7.142 6.236 ( -1.531 -0.940 0.065) 1.797 6.236 ( -1.531 0.940 0.065) 1.797 6.516 ( -5.005 -3.030 0.237) 5.856 6.516 ( -5.005 3.030 0.237) 5.856 6.884 ( -2.914 -2.987 -0.782) 4.246 6.884 ( -2.914 2.987 -0.782) 4.246 7.016 ( 1.862 -2.148 0.496) 2.885 7.016 ( 1.862 2.148 0.496) 2.885 7.166 ( 0.147 -0.087 -0.063) 0.182 7.166 ( 0.147 0.087 -0.063) 0.182 7.489 ( 1.674 -0.917 1.114) 2.210 7.489 ( 1.674 0.917 1.114) 2.210 7.542 ( 0.209 -0.136 -0.415) 0.484 7.542 ( 0.209 0.136 -0.415) 0.484 ======================= Grid point 87 (40/40) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 0.000 -0.000) 0.000 0.612 ( 0.000 0.000 -0.000) 0.000 0.849 ( 0.000 0.000 -0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 -0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.944 ( -0.000 0.000 -0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 1.026 ( -0.000 0.000 -0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.052 ( -0.000 0.000 -0.000) 0.000 1.052 ( 0.000 0.000 -0.000) 0.000 1.146 ( 0.000 0.000 -0.000) 0.000 1.146 ( -0.000 0.000 -0.000) 0.000 1.218 ( -0.000 -0.000 -0.000) 0.000 1.218 ( 0.000 0.000 -0.000) 0.000 1.303 ( -0.000 0.000 -0.000) 0.000 1.303 ( 0.000 0.000 -0.000) 0.000 1.416 ( 0.000 0.000 -0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.420 ( -0.000 -0.000 -0.000) 0.000 1.420 ( -0.000 -0.000 0.000) 0.000 1.460 ( -0.000 0.000 -0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.501 ( -0.000 0.000 -0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.558 ( -0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 -0.000) 0.000 1.583 ( 0.000 -0.000 -0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.831 ( -0.000 0.000 -0.000) 0.000 1.831 ( 0.000 0.000 -0.000) 0.000 1.865 ( 0.000 -0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 -0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.067 ( -0.000 0.000 -0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.080 ( -0.000 0.000 -0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.174 ( -0.000 0.000 -0.000) 0.000 2.174 ( 0.000 0.000 -0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.351 ( -0.000 0.000 -0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.398 ( -0.000 0.000 -0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.491 ( -0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 -0.000) 0.000 2.539 ( 0.000 0.000 -0.000) 0.000 2.567 ( -0.000 0.000 -0.000) 0.000 2.567 ( 0.000 0.000 -0.000) 0.000 2.583 ( -0.000 0.000 -0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.629 ( -0.000 0.000 -0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 -0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 -0.000) 0.000 2.764 ( -0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 -0.000) 0.000 2.896 ( 0.000 0.000 -0.000) 0.000 3.051 ( 0.000 0.000 -0.000) 0.000 3.051 ( 0.000 0.000 -0.000) 0.000 3.118 ( 0.000 0.000 -0.000) 0.000 3.118 ( 0.000 0.000 -0.000) 0.000 3.381 ( -0.000 0.000 -0.000) 0.000 3.381 ( 0.000 0.000 -0.000) 0.000 3.448 ( 0.000 0.000 -0.000) 0.000 3.448 ( 0.000 0.000 -0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 -0.000) 0.000 3.600 ( 0.000 0.000 -0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 -0.000) 0.000 3.636 ( -0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 -0.000) 0.000 3.696 ( 0.000 0.000 -0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 -0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 -0.000) 0.000 4.012 ( 0.000 0.000 -0.000) 0.000 4.163 ( 0.000 0.000 -0.000) 0.000 4.163 ( -0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 -0.000) 0.000 4.190 ( -0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 -0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 -0.000) 0.000 4.276 ( 0.000 0.000 -0.000) 0.000 4.742 ( 0.000 0.000 -0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 -0.000) 0.000 5.177 ( 0.000 0.000 -0.000) 0.000 5.338 ( 0.000 0.000 -0.000) 0.000 5.338 ( 0.000 0.000 -0.000) 0.000 5.852 ( -0.000 0.000 -0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 -0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 -0.000) 0.000 6.209 ( 0.000 0.000 -0.000) 0.000 6.453 ( 0.000 0.000 0.000) 0.000 6.453 ( 0.000 0.000 -0.000) 0.000 6.854 ( 0.000 0.000 -0.000) 0.000 6.854 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 -0.000) 0.000 7.036 ( 0.000 0.000 -0.000) 0.000 7.167 ( 0.000 0.000 -0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 -0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 -0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 =================== 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 3/11520 10.0 9.792 9.223 12.448 0.000 -0.962 0.000 3/11520 20.0 1.853 1.941 2.425 0.000 -0.146 0.000 3/11520 30.0 0.875 0.949 1.133 0.000 -0.059 0.000 3/11520 40.0 0.562 0.619 0.720 0.000 -0.034 0.000 3/11520 50.0 0.415 0.461 0.528 0.000 -0.023 0.000 3/11520 60.0 0.331 0.371 0.420 0.000 -0.018 0.000 3/11520 70.0 0.277 0.312 0.350 0.000 -0.015 0.000 3/11520 80.0 0.239 0.270 0.302 0.000 -0.013 0.000 3/11520 90.0 0.211 0.239 0.266 0.000 -0.011 0.000 3/11520 100.0 0.189 0.214 0.238 0.000 -0.010 0.000 3/11520 110.0 0.171 0.194 0.216 0.000 -0.010 0.000 3/11520 120.0 0.156 0.178 0.198 0.000 -0.009 0.000 3/11520 130.0 0.144 0.164 0.182 0.000 -0.008 0.000 3/11520 140.0 0.134 0.153 0.169 0.000 -0.008 0.000 3/11520 150.0 0.125 0.143 0.158 0.000 -0.007 0.000 3/11520 160.0 0.117 0.134 0.148 0.000 -0.007 0.000 3/11520 170.0 0.110 0.126 0.139 0.000 -0.007 0.000 3/11520 180.0 0.104 0.119 0.132 0.000 -0.006 0.000 3/11520 190.0 0.099 0.113 0.125 0.000 -0.006 0.000 3/11520 200.0 0.094 0.107 0.119 0.000 -0.006 0.000 3/11520 210.0 0.090 0.102 0.113 0.000 -0.005 0.000 3/11520 220.0 0.085 0.098 0.108 0.000 -0.005 0.000 3/11520 230.0 0.082 0.094 0.103 0.000 -0.005 0.000 3/11520 240.0 0.078 0.090 0.099 0.000 -0.005 0.000 3/11520 250.0 0.075 0.086 0.095 0.000 -0.005 0.000 3/11520 260.0 0.072 0.083 0.092 0.000 -0.005 0.000 3/11520 270.0 0.070 0.080 0.088 0.000 -0.004 0.000 3/11520 280.0 0.067 0.077 0.085 0.000 -0.004 0.000 3/11520 290.0 0.065 0.074 0.082 0.000 -0.004 0.000 3/11520 300.0 0.063 0.072 0.079 0.000 -0.004 0.000 3/11520 310.0 0.061 0.070 0.077 0.000 -0.004 0.000 3/11520 320.0 0.059 0.068 0.075 0.000 -0.004 0.000 3/11520 330.0 0.057 0.066 0.072 0.000 -0.004 0.000 3/11520 340.0 0.056 0.064 0.070 0.000 -0.004 0.000 3/11520 350.0 0.054 0.062 0.068 0.000 -0.003 0.000 3/11520 360.0 0.052 0.060 0.066 0.000 -0.003 0.000 3/11520 370.0 0.051 0.058 0.065 0.000 -0.003 0.000 3/11520 380.0 0.050 0.057 0.063 0.000 -0.003 0.000 3/11520 390.0 0.048 0.056 0.061 0.000 -0.003 0.000 3/11520 400.0 0.047 0.054 0.060 0.000 -0.003 0.000 3/11520 410.0 0.046 0.053 0.058 0.000 -0.003 0.000 3/11520 420.0 0.045 0.052 0.057 0.000 -0.003 0.000 3/11520 430.0 0.044 0.050 0.056 0.000 -0.003 0.000 3/11520 440.0 0.043 0.049 0.054 0.000 -0.003 0.000 3/11520 450.0 0.042 0.048 0.053 0.000 -0.003 0.000 3/11520 460.0 0.041 0.047 0.052 0.000 -0.003 0.000 3/11520 470.0 0.040 0.046 0.051 0.000 -0.003 0.000 3/11520 480.0 0.039 0.045 0.050 0.000 -0.003 0.000 3/11520 490.0 0.039 0.044 0.049 0.000 -0.003 0.000 3/11520 500.0 0.038 0.043 0.048 0.000 -0.002 0.000 3/11520 510.0 0.037 0.043 0.047 0.000 -0.002 0.000 3/11520 520.0 0.036 0.042 0.046 0.000 -0.002 0.000 3/11520 530.0 0.036 0.041 0.045 0.000 -0.002 0.000 3/11520 540.0 0.035 0.040 0.044 0.000 -0.002 0.000 3/11520 550.0 0.034 0.039 0.044 0.000 -0.002 0.000 3/11520 560.0 0.034 0.039 0.043 0.000 -0.002 0.000 3/11520 570.0 0.033 0.038 0.042 0.000 -0.002 0.000 3/11520 580.0 0.033 0.037 0.041 0.000 -0.002 0.000 3/11520 590.0 0.032 0.037 0.041 0.000 -0.002 0.000 3/11520 600.0 0.032 0.036 0.040 0.000 -0.002 0.000 3/11520 610.0 0.031 0.036 0.039 0.000 -0.002 0.000 3/11520 620.0 0.031 0.035 0.039 0.000 -0.002 0.000 3/11520 630.0 0.030 0.034 0.038 0.000 -0.002 0.000 3/11520 640.0 0.030 0.034 0.037 0.000 -0.002 0.000 3/11520 650.0 0.029 0.033 0.037 0.000 -0.002 0.000 3/11520 660.0 0.029 0.033 0.036 0.000 -0.002 0.000 3/11520 670.0 0.028 0.032 0.036 0.000 -0.002 0.000 3/11520 680.0 0.028 0.032 0.035 0.000 -0.002 0.000 3/11520 690.0 0.027 0.032 0.035 0.000 -0.002 0.000 3/11520 700.0 0.027 0.031 0.034 0.000 -0.002 0.000 3/11520 710.0 0.027 0.031 0.034 0.000 -0.002 0.000 3/11520 720.0 0.026 0.030 0.033 0.000 -0.002 0.000 3/11520 730.0 0.026 0.030 0.033 0.000 -0.002 0.000 3/11520 740.0 0.026 0.029 0.032 0.000 -0.002 0.000 3/11520 750.0 0.025 0.029 0.032 0.000 -0.002 0.000 3/11520 760.0 0.025 0.029 0.032 0.000 -0.002 0.000 3/11520 770.0 0.025 0.028 0.031 0.000 -0.002 0.000 3/11520 780.0 0.024 0.028 0.031 0.000 -0.002 0.000 3/11520 790.0 0.024 0.028 0.030 0.000 -0.002 0.000 3/11520 800.0 0.024 0.027 0.030 0.000 -0.002 0.000 3/11520 810.0 0.023 0.027 0.030 0.000 -0.002 0.000 3/11520 820.0 0.023 0.027 0.029 0.000 -0.002 0.000 3/11520 830.0 0.023 0.026 0.029 0.000 -0.002 0.000 3/11520 840.0 0.023 0.026 0.029 0.000 -0.001 0.000 3/11520 850.0 0.022 0.026 0.028 0.000 -0.001 0.000 3/11520 860.0 0.022 0.025 0.028 0.000 -0.001 0.000 3/11520 870.0 0.022 0.025 0.028 0.000 -0.001 0.000 3/11520 880.0 0.022 0.025 0.027 0.000 -0.001 0.000 3/11520 890.0 0.021 0.024 0.027 0.000 -0.001 0.000 3/11520 900.0 0.021 0.024 0.027 0.000 -0.001 0.000 3/11520 910.0 0.021 0.024 0.026 0.000 -0.001 0.000 3/11520 920.0 0.021 0.024 0.026 0.000 -0.001 0.000 3/11520 930.0 0.020 0.023 0.026 0.000 -0.001 0.000 3/11520 940.0 0.020 0.023 0.026 0.000 -0.001 0.000 3/11520 950.0 0.020 0.023 0.025 0.000 -0.001 0.000 3/11520 960.0 0.020 0.023 0.025 0.000 -0.001 0.000 3/11520 970.0 0.020 0.022 0.025 0.000 -0.001 0.000 3/11520 980.0 0.019 0.022 0.024 0.000 -0.001 0.000 3/11520 990.0 0.019 0.022 0.024 0.000 -0.001 0.000 3/11520 1000.0 0.019 0.022 0.024 0.000 -0.001 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m464.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:10:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|