----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:55:03]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.030201600291848 0.000000000000000 0.000000000000000 b -3.515100800145924 6.088333179578754 0.000000000000000 c 0.000000000000000 0.000000000000000 10.221297930000000 Atomic positions (fractional): *1 Tl 0.66666666666667 0.33333333333333 0.50000000000000 204.383 2 Tl 0.66666666666667 0.33333333333333 0.00000000000000 204.383 *3 Ta 0.33333333333333 0.66666666666667 0.50000000000000 180.948 4 Ta 0.33333333333333 0.66666666666667 0.00000000000000 180.948 *5 Ge 0.07211554644616 0.28924321872233 0.75000000000000 72.640 6 Ge 0.21712767227616 0.92788445355384 0.75000000000000 72.640 7 Ge 0.71075678127767 0.78287232772384 0.75000000000000 72.640 8 Ge 0.71075678127767 0.92788445355384 0.25000000000000 72.640 9 Ge 0.21712767227616 0.28924321872233 0.25000000000000 72.640 10 Ge 0.07211554644616 0.78287232772384 0.25000000000000 72.640 *11 O 0.26617268566024 0.19990979891524 0.75000000000000 15.999 12 O 0.93373711325500 0.73382731433976 0.75000000000000 15.999 13 O 0.80009020108476 0.06626288674500 0.75000000000000 15.999 14 O 0.80009020108476 0.73382731433976 0.25000000000000 15.999 15 O 0.93373711325500 0.19990979891524 0.25000000000000 15.999 16 O 0.26617268566024 0.06626288674500 0.25000000000000 15.999 *17 O 0.09751562911063 0.44006052365924 0.60974568227001 15.999 18 O 0.34254489454861 0.90248437088937 0.89025431772999 15.999 19 O 0.55993947634076 0.65745510545139 0.89025431772999 15.999 20 O 0.55993947634076 0.65745510545139 0.60974568227001 15.999 21 O 0.34254489454861 0.90248437088937 0.60974568227001 15.999 22 O 0.55993947634076 0.90248437088937 0.39025431772999 15.999 23 O 0.34254489454861 0.44006052365924 0.39025431772999 15.999 24 O 0.09751562911063 0.65745510545139 0.39025431772999 15.999 25 O 0.34254489454861 0.44006052365924 0.10974568227001 15.999 26 O 0.09751562911063 0.65745510545139 0.10974568227001 15.999 27 O 0.09751562911063 0.44006052365924 0.89025431772999 15.999 28 O 0.55993947634076 0.90248437088937 0.10974568227001 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.030201600291848 0.000000000000000 0.000000000000000 b -3.515100800145924 6.088333179578754 0.000000000000000 c 0.000000000000000 0.000000000000000 10.221297930000000 Atomic positions (fractional): *1 Tl 0.66666666666667 0.33333333333333 0.50000000000000 204.383 > 1 2 Tl 0.66666666666667 0.33333333333333 0.00000000000000 204.383 > 2 *3 Ta 0.33333333333333 0.66666666666667 0.50000000000000 180.948 > 3 4 Ta 0.33333333333333 0.66666666666667 0.00000000000000 180.948 > 4 *5 Ge 0.07211554644616 0.28924321872233 0.75000000000000 72.640 > 5 6 Ge 0.21712767227616 0.92788445355384 0.75000000000000 72.640 > 6 7 Ge 0.71075678127767 0.78287232772384 0.75000000000000 72.640 > 7 8 Ge 0.71075678127767 0.92788445355384 0.25000000000000 72.640 > 8 9 Ge 0.21712767227616 0.28924321872233 0.25000000000000 72.640 > 9 10 Ge 0.07211554644616 0.78287232772384 0.25000000000000 72.640 > 10 *11 O 0.26617268566024 0.19990979891524 0.75000000000000 15.999 > 11 12 O 0.93373711325500 0.73382731433976 0.75000000000000 15.999 > 12 13 O 0.80009020108476 0.06626288674500 0.75000000000000 15.999 > 13 14 O 0.80009020108476 0.73382731433976 0.25000000000000 15.999 > 14 15 O 0.93373711325500 0.19990979891524 0.25000000000000 15.999 > 15 16 O 0.26617268566024 0.06626288674500 0.25000000000000 15.999 > 16 *17 O 0.09751562911063 0.44006052365924 0.60974568227001 15.999 > 17 18 O 0.34254489454861 0.90248437088937 0.89025431772999 15.999 > 18 19 O 0.55993947634076 0.65745510545139 0.89025431772999 15.999 > 19 20 O 0.55993947634076 0.65745510545139 0.60974568227001 15.999 > 20 21 O 0.34254489454861 0.90248437088937 0.60974568227001 15.999 > 21 22 O 0.55993947634076 0.90248437088937 0.39025431772999 15.999 > 22 23 O 0.34254489454861 0.44006052365924 0.39025431772999 15.999 > 23 24 O 0.09751562911063 0.65745510545139 0.39025431772999 15.999 > 24 25 O 0.34254489454861 0.44006052365924 0.10974568227001 15.999 > 25 26 O 0.09751562911063 0.65745510545139 0.10974568227001 15.999 > 26 27 O 0.09751562911063 0.44006052365924 0.89025431772999 15.999 > 27 28 O 0.55993947634076 0.90248437088937 0.10974568227001 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.060403200583696 0.000000000000000 0.000000000000000 b -7.030201600291848 12.176666359157508 0.000000000000000 c 0.000000000000000 0.000000000000000 10.221297930000000 Atomic positions (fractional): *1 Tl 0.33333333333333 0.16666666666667 0.50000000000000 204.383 > 1 2 Tl 0.83333333333333 0.16666666666667 0.50000000000000 204.383 > 1 3 Tl 0.33333333333333 0.66666666666667 0.50000000000000 204.383 > 1 4 Tl 0.83333333333333 0.66666666666667 0.50000000000000 204.383 > 1 5 Tl 0.33333333333333 0.16666666666667 0.00000000000000 204.383 > 2 6 Tl 0.83333333333333 0.16666666666667 0.00000000000000 204.383 > 2 7 Tl 0.33333333333333 0.66666666666667 0.00000000000000 204.383 > 2 8 Tl 0.83333333333333 0.66666666666667 0.00000000000000 204.383 > 2 *9 Ta 0.16666666666667 0.33333333333333 0.50000000000000 180.948 > 3 10 Ta 0.66666666666667 0.33333333333333 0.50000000000000 180.948 > 3 11 Ta 0.16666666666667 0.83333333333333 0.50000000000000 180.948 > 3 12 Ta 0.66666666666667 0.83333333333333 0.50000000000000 180.948 > 3 13 Ta 0.16666666666667 0.33333333333333 0.00000000000000 180.948 > 4 14 Ta 0.66666666666667 0.33333333333333 0.00000000000000 180.948 > 4 15 Ta 0.16666666666667 0.83333333333333 0.00000000000000 180.948 > 4 16 Ta 0.66666666666667 0.83333333333333 0.00000000000000 180.948 > 4 *17 Ge 0.03605777322308 0.14462160936116 0.75000000000000 72.640 > 5 18 Ge 0.53605777322308 0.14462160936116 0.75000000000000 72.640 > 5 19 Ge 0.03605777322308 0.64462160936116 0.75000000000000 72.640 > 5 20 Ge 0.53605777322308 0.64462160936116 0.75000000000000 72.640 > 5 21 Ge 0.10856383613808 0.46394222677692 0.75000000000000 72.640 > 6 22 Ge 0.60856383613808 0.46394222677692 0.75000000000000 72.640 > 6 23 Ge 0.10856383613808 0.96394222677692 0.75000000000000 72.640 > 6 24 Ge 0.60856383613808 0.96394222677692 0.75000000000000 72.640 > 6 25 Ge 0.35537839063884 0.39143616386192 0.75000000000000 72.640 > 7 26 Ge 0.85537839063884 0.39143616386192 0.75000000000000 72.640 > 7 27 Ge 0.35537839063884 0.89143616386192 0.75000000000000 72.640 > 7 28 Ge 0.85537839063884 0.89143616386192 0.75000000000000 72.640 > 7 29 Ge 0.35537839063884 0.46394222677692 0.25000000000000 72.640 > 8 30 Ge 0.85537839063884 0.46394222677692 0.25000000000000 72.640 > 8 31 Ge 0.35537839063884 0.96394222677692 0.25000000000000 72.640 > 8 32 Ge 0.85537839063884 0.96394222677692 0.25000000000000 72.640 > 8 33 Ge 0.10856383613808 0.14462160936116 0.25000000000000 72.640 > 9 34 Ge 0.60856383613808 0.14462160936116 0.25000000000000 72.640 > 9 35 Ge 0.10856383613808 0.64462160936116 0.25000000000000 72.640 > 9 36 Ge 0.60856383613808 0.64462160936116 0.25000000000000 72.640 > 9 37 Ge 0.03605777322308 0.39143616386192 0.25000000000000 72.640 > 10 38 Ge 0.53605777322308 0.39143616386192 0.25000000000000 72.640 > 10 39 Ge 0.03605777322308 0.89143616386192 0.25000000000000 72.640 > 10 40 Ge 0.53605777322308 0.89143616386192 0.25000000000000 72.640 > 10 *41 O 0.13308634283012 0.09995489945762 0.75000000000000 15.999 > 11 42 O 0.63308634283012 0.09995489945762 0.75000000000000 15.999 > 11 43 O 0.13308634283012 0.59995489945762 0.75000000000000 15.999 > 11 44 O 0.63308634283012 0.59995489945762 0.75000000000000 15.999 > 11 45 O 0.46686855662750 0.36691365716988 0.75000000000000 15.999 > 12 46 O 0.96686855662750 0.36691365716988 0.75000000000000 15.999 > 12 47 O 0.46686855662750 0.86691365716988 0.75000000000000 15.999 > 12 48 O 0.96686855662750 0.86691365716988 0.75000000000000 15.999 > 12 49 O 0.40004510054238 0.03313144337250 0.75000000000000 15.999 > 13 50 O 0.90004510054238 0.03313144337250 0.75000000000000 15.999 > 13 51 O 0.40004510054238 0.53313144337250 0.75000000000000 15.999 > 13 52 O 0.90004510054238 0.53313144337250 0.75000000000000 15.999 > 13 53 O 0.40004510054238 0.36691365716988 0.25000000000000 15.999 > 14 54 O 0.90004510054238 0.36691365716988 0.25000000000000 15.999 > 14 55 O 0.40004510054238 0.86691365716988 0.25000000000000 15.999 > 14 56 O 0.90004510054238 0.86691365716988 0.25000000000000 15.999 > 14 57 O 0.46686855662750 0.09995489945762 0.25000000000000 15.999 > 15 58 O 0.96686855662750 0.09995489945762 0.25000000000000 15.999 > 15 59 O 0.46686855662750 0.59995489945762 0.25000000000000 15.999 > 15 60 O 0.96686855662750 0.59995489945762 0.25000000000000 15.999 > 15 61 O 0.13308634283012 0.03313144337250 0.25000000000000 15.999 > 16 62 O 0.63308634283012 0.03313144337250 0.25000000000000 15.999 > 16 63 O 0.13308634283012 0.53313144337250 0.25000000000000 15.999 > 16 64 O 0.63308634283012 0.53313144337250 0.25000000000000 15.999 > 16 *65 O 0.04875781455531 0.22003026182962 0.60974568227001 15.999 > 17 66 O 0.54875781455531 0.22003026182962 0.60974568227001 15.999 > 17 67 O 0.04875781455531 0.72003026182962 0.60974568227001 15.999 > 17 68 O 0.54875781455531 0.72003026182962 0.60974568227001 15.999 > 17 69 O 0.17127244727430 0.45124218544469 0.89025431772999 15.999 > 18 70 O 0.67127244727431 0.45124218544469 0.89025431772999 15.999 > 18 71 O 0.17127244727430 0.95124218544469 0.89025431772999 15.999 > 18 72 O 0.67127244727431 0.95124218544469 0.89025431772999 15.999 > 18 73 O 0.27996973817038 0.32872755272570 0.89025431772999 15.999 > 19 74 O 0.77996973817038 0.32872755272570 0.89025431772999 15.999 > 19 75 O 0.27996973817038 0.82872755272570 0.89025431772999 15.999 > 19 76 O 0.77996973817038 0.82872755272570 0.89025431772999 15.999 > 19 77 O 0.27996973817038 0.32872755272570 0.60974568227001 15.999 > 20 78 O 0.77996973817038 0.32872755272570 0.60974568227001 15.999 > 20 79 O 0.27996973817038 0.82872755272570 0.60974568227001 15.999 > 20 80 O 0.77996973817038 0.82872755272570 0.60974568227001 15.999 > 20 81 O 0.17127244727430 0.45124218544469 0.60974568227001 15.999 > 21 82 O 0.67127244727431 0.45124218544469 0.60974568227001 15.999 > 21 83 O 0.17127244727430 0.95124218544469 0.60974568227001 15.999 > 21 84 O 0.67127244727431 0.95124218544469 0.60974568227001 15.999 > 21 85 O 0.27996973817038 0.45124218544469 0.39025431772999 15.999 > 22 86 O 0.77996973817038 0.45124218544469 0.39025431772999 15.999 > 22 87 O 0.27996973817038 0.95124218544469 0.39025431772999 15.999 > 22 88 O 0.77996973817038 0.95124218544469 0.39025431772999 15.999 > 22 89 O 0.17127244727430 0.22003026182962 0.39025431772999 15.999 > 23 90 O 0.67127244727431 0.22003026182962 0.39025431772999 15.999 > 23 91 O 0.17127244727430 0.72003026182962 0.39025431772999 15.999 > 23 92 O 0.67127244727431 0.72003026182962 0.39025431772999 15.999 > 23 93 O 0.04875781455531 0.32872755272570 0.39025431772999 15.999 > 24 94 O 0.54875781455531 0.32872755272570 0.39025431772999 15.999 > 24 95 O 0.04875781455531 0.82872755272570 0.39025431772999 15.999 > 24 96 O 0.54875781455531 0.82872755272570 0.39025431772999 15.999 > 24 97 O 0.17127244727430 0.22003026182962 0.10974568227001 15.999 > 25 98 O 0.67127244727431 0.22003026182962 0.10974568227001 15.999 > 25 99 O 0.17127244727430 0.72003026182962 0.10974568227001 15.999 > 25 100 O 0.67127244727431 0.72003026182962 0.10974568227001 15.999 > 25 101 O 0.04875781455531 0.32872755272570 0.10974568227001 15.999 > 26 102 O 0.54875781455531 0.32872755272570 0.10974568227001 15.999 > 26 103 O 0.04875781455531 0.82872755272570 0.10974568227001 15.999 > 26 104 O 0.54875781455531 0.82872755272570 0.10974568227001 15.999 > 26 105 O 0.04875781455531 0.22003026182962 0.89025431772999 15.999 > 27 106 O 0.54875781455531 0.22003026182962 0.89025431772999 15.999 > 27 107 O 0.04875781455531 0.72003026182962 0.89025431772999 15.999 > 27 108 O 0.54875781455531 0.72003026182962 0.89025431772999 15.999 > 27 109 O 0.27996973817038 0.45124218544469 0.10974568227001 15.999 > 28 110 O 0.77996973817038 0.45124218544469 0.10974568227001 15.999 > 28 111 O 0.27996973817038 0.95124218544469 0.10974568227001 15.999 > 28 112 O 0.77996973817038 0.95124218544469 0.10974568227001 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6144075 0.0000000 0.0000000 0.0000000 3.6144075 0.0000000 0.0000000 0.0000000 3.7270502 -------------------------- Born effective charges -------------------------- 1 Tl 2.0279654 0.0000000 -0.0000000 0.0000000 2.0279654 0.0000000 0.0000000 -0.0000000 1.1900454 2 Tl 2.0279654 0.0000000 -0.0000000 0.0000000 2.0279654 0.0000000 0.0000000 -0.0000000 1.1900454 3 Ta 6.2391007 0.0000000 -0.0000000 0.0000000 6.2391007 0.0000000 0.0000000 -0.0000000 7.5885477 4 Ta 6.2391007 0.0000000 -0.0000000 0.0000000 6.2391007 0.0000000 0.0000000 -0.0000000 7.5885477 5 Ge 3.0251229 0.1392220 -0.0000000 -0.4335159 4.2626636 0.0000000 0.0000000 -0.0000000 3.8492130 6 Ge 4.0807114 -0.1759285 -0.0000000 -0.7486664 3.2070751 0.0000000 0.0000000 -0.0000000 3.8492130 7 Ge 3.8258455 0.8958133 -0.0000000 0.3230754 3.4619410 0.0000000 0.0000000 -0.0000000 3.8492130 8 Ge 4.0807114 0.1759285 -0.0000000 0.7486664 3.2070751 0.0000000 0.0000000 -0.0000000 3.8492130 9 Ge 3.0251229 -0.1392220 -0.0000000 0.4335159 4.2626636 0.0000000 0.0000000 -0.0000000 3.8492130 10 Ge 3.8258455 -0.8958133 -0.0000000 -0.3230754 3.4619410 0.0000000 0.0000000 -0.0000000 3.8492130 11 O -2.1289456 0.7938990 -0.0000000 1.0511980 -2.3164296 0.0000000 0.0000000 -0.0000000 -1.1359617 12 O -3.0685090 -0.5087408 -0.0000000 -0.2514418 -1.3768662 0.0000000 0.0000000 -0.0000000 -1.1359617 13 O -1.4706082 -0.6711067 -0.0000000 -0.4138077 -2.9747670 0.0000000 0.0000000 -0.0000000 -1.1359617 14 O -3.0685090 0.5087408 -0.0000000 0.2514418 -1.3768662 0.0000000 0.0000000 -0.0000000 -1.1359617 15 O -2.1289456 -0.7938990 -0.0000000 -1.0511980 -2.3164296 0.0000000 0.0000000 -0.0000000 -1.1359617 16 O -1.4706082 0.6711067 -0.0000000 0.4138077 -2.9747670 0.0000000 0.0000000 -0.0000000 -1.1359617 17 O -1.6447679 -0.6135782 0.2114109 -0.5370926 -2.5321264 1.2567259 0.3210261 1.5109592 -2.8197245 18 O -1.8120317 0.6336624 -0.9826512 0.7101480 -2.3648626 0.8114501 -1.1480160 1.0334963 -2.8197245 19 O -2.8085419 -0.1348126 1.1940620 -0.0583269 -1.3683525 0.4452758 1.4690421 0.4774628 -2.8197245 20 O -2.8085419 -0.1348126 -1.1940620 -0.0583269 -1.3683525 -0.4452758 -1.4690421 -0.4774628 -2.8197245 21 O -1.8120317 0.6336624 0.9826512 0.7101480 -2.3648626 -0.8114501 1.1480160 -1.0334963 -2.8197245 22 O -1.8120317 -0.6336624 0.9826512 -0.7101480 -2.3648626 0.8114501 1.1480160 1.0334963 -2.8197245 23 O -1.6447679 0.6135782 0.2114109 0.5370926 -2.5321264 -1.2567259 0.3210261 -1.5109592 -2.8197245 24 O -2.8085419 0.1348126 -1.1940620 0.0583269 -1.3683525 0.4452758 -1.4690421 0.4774628 -2.8197245 25 O -1.6447679 0.6135782 -0.2114109 0.5370926 -2.5321264 1.2567259 -0.3210261 1.5109592 -2.8197245 26 O -2.8085419 0.1348126 1.1940620 0.0583269 -1.3683525 -0.4452758 1.4690421 -0.4774628 -2.8197245 27 O -1.6447679 -0.6135782 -0.2114109 -0.5370926 -2.5321264 -1.2567259 -0.3210261 -1.5109592 -2.8197245 28 O -1.8120317 -0.6336624 -0.9826512 -0.7101480 -2.3648626 -0.8114501 -1.1480160 -1.0334963 -2.8197245 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 158 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 8), data: (666, 22) @ (22, 8) |-- (166, 158), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 320 - Time: 1.733 Solver_block: 200 / 320 - Time: 1.615 Solver_block: 300 / 320 - Time: 1.578 Solver_block: 320 / 320 - Time: 0.419 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.390 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 158 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 8), data: (666, 22) @ (22, 8) |-- (166, 158), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:55:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:55:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.030201600291848 0.000000000000000 0.000000000000000 b -3.515100800145924 6.088333179578754 0.000000000000000 c 0.000000000000000 0.000000000000000 10.221297930000000 Atomic positions (fractional): 1 Tl 0.66666666666667 0.33333333333333 0.50000000000000 204.383 2 Tl 0.66666666666667 0.33333333333333 0.00000000000000 204.383 3 Ta 0.33333333333333 0.66666666666667 0.50000000000000 180.948 4 Ta 0.33333333333333 0.66666666666667 0.00000000000000 180.948 5 Ge 0.07211554644616 0.28924321872233 0.75000000000000 72.640 6 Ge 0.21712767227616 0.92788445355384 0.75000000000000 72.640 7 Ge 0.71075678127767 0.78287232772384 0.75000000000000 72.640 8 Ge 0.71075678127767 0.92788445355384 0.25000000000000 72.640 9 Ge 0.21712767227616 0.28924321872233 0.25000000000000 72.640 10 Ge 0.07211554644616 0.78287232772384 0.25000000000000 72.640 11 O 0.26617268566024 0.19990979891524 0.75000000000000 15.999 12 O 0.93373711325500 0.73382731433976 0.75000000000000 15.999 13 O 0.80009020108476 0.06626288674500 0.75000000000000 15.999 14 O 0.80009020108476 0.73382731433976 0.25000000000000 15.999 15 O 0.93373711325500 0.19990979891524 0.25000000000000 15.999 16 O 0.26617268566024 0.06626288674500 0.25000000000000 15.999 17 O 0.09751562911063 0.44006052365924 0.60974568227001 15.999 18 O 0.34254489454861 0.90248437088937 0.89025431772999 15.999 19 O 0.55993947634076 0.65745510545139 0.89025431772999 15.999 20 O 0.55993947634076 0.65745510545139 0.60974568227001 15.999 21 O 0.34254489454861 0.90248437088937 0.60974568227001 15.999 22 O 0.55993947634076 0.90248437088937 0.39025431772999 15.999 23 O 0.34254489454861 0.44006052365924 0.39025431772999 15.999 24 O 0.09751562911063 0.65745510545139 0.39025431772999 15.999 25 O 0.34254489454861 0.44006052365924 0.10974568227001 15.999 26 O 0.09751562911063 0.65745510545139 0.10974568227001 15.999 27 O 0.09751562911063 0.44006052365924 0.89025431772999 15.999 28 O 0.55993947634076 0.90248437088937 0.10974568227001 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.060403200583696 0.000000000000000 0.000000000000000 b -7.030201600291848 12.176666359157508 0.000000000000000 c 0.000000000000000 0.000000000000000 10.221297930000000 Atomic positions (fractional): 1 Tl 0.33333333333333 0.16666666666667 0.50000000000000 204.383 > 1 2 Tl 0.83333333333333 0.16666666666667 0.50000000000000 204.383 > 1 3 Tl 0.33333333333333 0.66666666666667 0.50000000000000 204.383 > 1 4 Tl 0.83333333333333 0.66666666666667 0.50000000000000 204.383 > 1 5 Tl 0.33333333333333 0.16666666666667 0.00000000000000 204.383 > 5 6 Tl 0.83333333333333 0.16666666666667 0.00000000000000 204.383 > 5 7 Tl 0.33333333333333 0.66666666666667 0.00000000000000 204.383 > 5 8 Tl 0.83333333333333 0.66666666666667 0.00000000000000 204.383 > 5 9 Ta 0.16666666666667 0.33333333333333 0.50000000000000 180.948 > 9 10 Ta 0.66666666666667 0.33333333333333 0.50000000000000 180.948 > 9 11 Ta 0.16666666666667 0.83333333333333 0.50000000000000 180.948 > 9 12 Ta 0.66666666666667 0.83333333333333 0.50000000000000 180.948 > 9 13 Ta 0.16666666666667 0.33333333333333 0.00000000000000 180.948 > 13 14 Ta 0.66666666666667 0.33333333333333 0.00000000000000 180.948 > 13 15 Ta 0.16666666666667 0.83333333333333 0.00000000000000 180.948 > 13 16 Ta 0.66666666666667 0.83333333333333 0.00000000000000 180.948 > 13 17 Ge 0.03605777322308 0.14462160936116 0.75000000000000 72.640 > 17 18 Ge 0.53605777322308 0.14462160936116 0.75000000000000 72.640 > 17 19 Ge 0.03605777322308 0.64462160936116 0.75000000000000 72.640 > 17 20 Ge 0.53605777322308 0.64462160936116 0.75000000000000 72.640 > 17 21 Ge 0.10856383613808 0.46394222677692 0.75000000000000 72.640 > 21 22 Ge 0.60856383613808 0.46394222677692 0.75000000000000 72.640 > 21 23 Ge 0.10856383613808 0.96394222677692 0.75000000000000 72.640 > 21 24 Ge 0.60856383613808 0.96394222677692 0.75000000000000 72.640 > 21 25 Ge 0.35537839063884 0.39143616386192 0.75000000000000 72.640 > 25 26 Ge 0.85537839063884 0.39143616386192 0.75000000000000 72.640 > 25 27 Ge 0.35537839063884 0.89143616386192 0.75000000000000 72.640 > 25 28 Ge 0.85537839063884 0.89143616386192 0.75000000000000 72.640 > 25 29 Ge 0.35537839063884 0.46394222677692 0.25000000000000 72.640 > 29 30 Ge 0.85537839063884 0.46394222677692 0.25000000000000 72.640 > 29 31 Ge 0.35537839063884 0.96394222677692 0.25000000000000 72.640 > 29 32 Ge 0.85537839063884 0.96394222677692 0.25000000000000 72.640 > 29 33 Ge 0.10856383613808 0.14462160936116 0.25000000000000 72.640 > 33 34 Ge 0.60856383613808 0.14462160936116 0.25000000000000 72.640 > 33 35 Ge 0.10856383613808 0.64462160936116 0.25000000000000 72.640 > 33 36 Ge 0.60856383613808 0.64462160936116 0.25000000000000 72.640 > 33 37 Ge 0.03605777322308 0.39143616386192 0.25000000000000 72.640 > 37 38 Ge 0.53605777322308 0.39143616386192 0.25000000000000 72.640 > 37 39 Ge 0.03605777322308 0.89143616386192 0.25000000000000 72.640 > 37 40 Ge 0.53605777322308 0.89143616386192 0.25000000000000 72.640 > 37 41 O 0.13308634283012 0.09995489945762 0.75000000000000 15.999 > 41 42 O 0.63308634283012 0.09995489945762 0.75000000000000 15.999 > 41 43 O 0.13308634283012 0.59995489945762 0.75000000000000 15.999 > 41 44 O 0.63308634283012 0.59995489945762 0.75000000000000 15.999 > 41 45 O 0.46686855662750 0.36691365716988 0.75000000000000 15.999 > 45 46 O 0.96686855662750 0.36691365716988 0.75000000000000 15.999 > 45 47 O 0.46686855662750 0.86691365716988 0.75000000000000 15.999 > 45 48 O 0.96686855662750 0.86691365716988 0.75000000000000 15.999 > 45 49 O 0.40004510054238 0.03313144337250 0.75000000000000 15.999 > 49 50 O 0.90004510054238 0.03313144337250 0.75000000000000 15.999 > 49 51 O 0.40004510054238 0.53313144337250 0.75000000000000 15.999 > 49 52 O 0.90004510054238 0.53313144337250 0.75000000000000 15.999 > 49 53 O 0.40004510054238 0.36691365716988 0.25000000000000 15.999 > 53 54 O 0.90004510054238 0.36691365716988 0.25000000000000 15.999 > 53 55 O 0.40004510054238 0.86691365716988 0.25000000000000 15.999 > 53 56 O 0.90004510054238 0.86691365716988 0.25000000000000 15.999 > 53 57 O 0.46686855662750 0.09995489945762 0.25000000000000 15.999 > 57 58 O 0.96686855662750 0.09995489945762 0.25000000000000 15.999 > 57 59 O 0.46686855662750 0.59995489945762 0.25000000000000 15.999 > 57 60 O 0.96686855662750 0.59995489945762 0.25000000000000 15.999 > 57 61 O 0.13308634283012 0.03313144337250 0.25000000000000 15.999 > 61 62 O 0.63308634283012 0.03313144337250 0.25000000000000 15.999 > 61 63 O 0.13308634283012 0.53313144337250 0.25000000000000 15.999 > 61 64 O 0.63308634283012 0.53313144337250 0.25000000000000 15.999 > 61 65 O 0.04875781455531 0.22003026182962 0.60974568227001 15.999 > 65 66 O 0.54875781455531 0.22003026182962 0.60974568227001 15.999 > 65 67 O 0.04875781455531 0.72003026182962 0.60974568227001 15.999 > 65 68 O 0.54875781455531 0.72003026182962 0.60974568227001 15.999 > 65 69 O 0.17127244727430 0.45124218544469 0.89025431772999 15.999 > 69 70 O 0.67127244727431 0.45124218544469 0.89025431772999 15.999 > 69 71 O 0.17127244727430 0.95124218544469 0.89025431772999 15.999 > 69 72 O 0.67127244727431 0.95124218544469 0.89025431772999 15.999 > 69 73 O 0.27996973817038 0.32872755272570 0.89025431772999 15.999 > 73 74 O 0.77996973817038 0.32872755272570 0.89025431772999 15.999 > 73 75 O 0.27996973817038 0.82872755272570 0.89025431772999 15.999 > 73 76 O 0.77996973817038 0.82872755272570 0.89025431772999 15.999 > 73 77 O 0.27996973817038 0.32872755272570 0.60974568227001 15.999 > 77 78 O 0.77996973817038 0.32872755272570 0.60974568227001 15.999 > 77 79 O 0.27996973817038 0.82872755272570 0.60974568227001 15.999 > 77 80 O 0.77996973817038 0.82872755272570 0.60974568227001 15.999 > 77 81 O 0.17127244727430 0.45124218544469 0.60974568227001 15.999 > 81 82 O 0.67127244727431 0.45124218544469 0.60974568227001 15.999 > 81 83 O 0.17127244727430 0.95124218544469 0.60974568227001 15.999 > 81 84 O 0.67127244727431 0.95124218544469 0.60974568227001 15.999 > 81 85 O 0.27996973817038 0.45124218544469 0.39025431772999 15.999 > 85 86 O 0.77996973817038 0.45124218544469 0.39025431772999 15.999 > 85 87 O 0.27996973817038 0.95124218544469 0.39025431772999 15.999 > 85 88 O 0.77996973817038 0.95124218544469 0.39025431772999 15.999 > 85 89 O 0.17127244727430 0.22003026182962 0.39025431772999 15.999 > 89 90 O 0.67127244727431 0.22003026182962 0.39025431772999 15.999 > 89 91 O 0.17127244727430 0.72003026182962 0.39025431772999 15.999 > 89 92 O 0.67127244727431 0.72003026182962 0.39025431772999 15.999 > 89 93 O 0.04875781455531 0.32872755272570 0.39025431772999 15.999 > 93 94 O 0.54875781455531 0.32872755272570 0.39025431772999 15.999 > 93 95 O 0.04875781455531 0.82872755272570 0.39025431772999 15.999 > 93 96 O 0.54875781455531 0.82872755272570 0.39025431772999 15.999 > 93 97 O 0.17127244727430 0.22003026182962 0.10974568227001 15.999 > 97 98 O 0.67127244727431 0.22003026182962 0.10974568227001 15.999 > 97 99 O 0.17127244727430 0.72003026182962 0.10974568227001 15.999 > 97 100 O 0.67127244727431 0.72003026182962 0.10974568227001 15.999 > 97 101 O 0.04875781455531 0.32872755272570 0.10974568227001 15.999 > 101 102 O 0.54875781455531 0.32872755272570 0.10974568227001 15.999 > 101 103 O 0.04875781455531 0.82872755272570 0.10974568227001 15.999 > 101 104 O 0.54875781455531 0.82872755272570 0.10974568227001 15.999 > 101 105 O 0.04875781455531 0.22003026182962 0.89025431772999 15.999 > 105 106 O 0.54875781455531 0.22003026182962 0.89025431772999 15.999 > 105 107 O 0.04875781455531 0.72003026182962 0.89025431772999 15.999 > 105 108 O 0.54875781455531 0.72003026182962 0.89025431772999 15.999 > 105 109 O 0.27996973817038 0.45124218544469 0.10974568227001 15.999 > 109 110 O 0.77996973817038 0.45124218544469 0.10974568227001 15.999 > 109 111 O 0.27996973817038 0.95124218544469 0.10974568227001 15.999 > 109 112 O 0.77996973817038 0.95124218544469 0.10974568227001 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6144075 0.0000000 0.0000000 0.0000000 3.6144075 0.0000000 0.0000000 0.0000000 3.7270502 -------------------------- Born effective charges -------------------------- 1 Tl 2.0279654 0.0000000 -0.0000000 0.0000000 2.0279654 0.0000000 0.0000000 -0.0000000 1.1900454 2 Tl 2.0279654 0.0000000 -0.0000000 0.0000000 2.0279654 0.0000000 0.0000000 -0.0000000 1.1900454 3 Ta 6.2391007 0.0000000 -0.0000000 0.0000000 6.2391007 0.0000000 0.0000000 -0.0000000 7.5885477 4 Ta 6.2391007 0.0000000 -0.0000000 0.0000000 6.2391007 0.0000000 0.0000000 -0.0000000 7.5885477 5 Ge 3.0251229 0.1392220 -0.0000000 -0.4335159 4.2626636 0.0000000 0.0000000 -0.0000000 3.8492130 6 Ge 4.0807114 -0.1759285 -0.0000000 -0.7486664 3.2070751 0.0000000 0.0000000 -0.0000000 3.8492130 7 Ge 3.8258455 0.8958133 -0.0000000 0.3230754 3.4619410 0.0000000 0.0000000 -0.0000000 3.8492130 8 Ge 4.0807114 0.1759285 -0.0000000 0.7486664 3.2070751 0.0000000 0.0000000 -0.0000000 3.8492130 9 Ge 3.0251229 -0.1392220 -0.0000000 0.4335159 4.2626636 0.0000000 0.0000000 -0.0000000 3.8492130 10 Ge 3.8258455 -0.8958133 -0.0000000 -0.3230754 3.4619410 0.0000000 0.0000000 -0.0000000 3.8492130 11 O -2.1289456 0.7938990 -0.0000000 1.0511980 -2.3164296 0.0000000 0.0000000 -0.0000000 -1.1359617 12 O -3.0685090 -0.5087408 -0.0000000 -0.2514418 -1.3768662 0.0000000 0.0000000 -0.0000000 -1.1359617 13 O -1.4706082 -0.6711067 -0.0000000 -0.4138077 -2.9747670 0.0000000 0.0000000 -0.0000000 -1.1359617 14 O -3.0685090 0.5087408 -0.0000000 0.2514418 -1.3768662 0.0000000 0.0000000 -0.0000000 -1.1359617 15 O -2.1289456 -0.7938990 -0.0000000 -1.0511980 -2.3164296 0.0000000 0.0000000 -0.0000000 -1.1359617 16 O -1.4706082 0.6711067 -0.0000000 0.4138077 -2.9747670 0.0000000 0.0000000 -0.0000000 -1.1359617 17 O -1.6447679 -0.6135782 0.2114109 -0.5370926 -2.5321264 1.2567259 0.3210261 1.5109592 -2.8197245 18 O -1.8120317 0.6336624 -0.9826512 0.7101480 -2.3648626 0.8114501 -1.1480160 1.0334963 -2.8197245 19 O -2.8085419 -0.1348126 1.1940620 -0.0583269 -1.3683525 0.4452758 1.4690421 0.4774628 -2.8197245 20 O -2.8085419 -0.1348126 -1.1940620 -0.0583269 -1.3683525 -0.4452758 -1.4690421 -0.4774628 -2.8197245 21 O -1.8120317 0.6336624 0.9826512 0.7101480 -2.3648626 -0.8114501 1.1480160 -1.0334963 -2.8197245 22 O -1.8120317 -0.6336624 0.9826512 -0.7101480 -2.3648626 0.8114501 1.1480160 1.0334963 -2.8197245 23 O -1.6447679 0.6135782 0.2114109 0.5370926 -2.5321264 -1.2567259 0.3210261 -1.5109592 -2.8197245 24 O -2.8085419 0.1348126 -1.1940620 0.0583269 -1.3683525 0.4452758 -1.4690421 0.4774628 -2.8197245 25 O -1.6447679 0.6135782 -0.2114109 0.5370926 -2.5321264 1.2567259 -0.3210261 1.5109592 -2.8197245 26 O -2.8085419 0.1348126 1.1940620 0.0583269 -1.3683525 -0.4452758 1.4690421 -0.4774628 -2.8197245 27 O -1.6447679 -0.6135782 -0.2114109 -0.5370926 -2.5321264 -1.2567259 -0.3210261 -1.5109592 -2.8197245 28 O -1.8120317 -0.6336624 -0.9826512 -0.7101480 -2.3648626 -0.8114501 -1.1480160 -1.0334963 -2.8197245 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000089 (xyz) -0.00000089 (xyz) -0.00000089 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000089 (xy) 0.00000089 (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 09:55:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:55:49]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.030201600291848 0.000000000000000 0.000000000000000 b -3.515100800145924 6.088333179578754 0.000000000000000 c 0.000000000000000 0.000000000000000 10.221297930000000 Atomic positions (fractional): 1 Tl 0.66666666666667 0.33333333333333 0.50000000000000 204.383 2 Tl 0.66666666666667 0.33333333333333 0.00000000000000 204.383 3 Ta 0.33333333333333 0.66666666666667 0.50000000000000 180.948 4 Ta 0.33333333333333 0.66666666666667 0.00000000000000 180.948 5 Ge 0.07211554644616 0.28924321872233 0.75000000000000 72.640 6 Ge 0.21712767227616 0.92788445355384 0.75000000000000 72.640 7 Ge 0.71075678127767 0.78287232772384 0.75000000000000 72.640 8 Ge 0.71075678127767 0.92788445355384 0.25000000000000 72.640 9 Ge 0.21712767227616 0.28924321872233 0.25000000000000 72.640 10 Ge 0.07211554644616 0.78287232772384 0.25000000000000 72.640 11 O 0.26617268566024 0.19990979891524 0.75000000000000 15.999 12 O 0.93373711325500 0.73382731433976 0.75000000000000 15.999 13 O 0.80009020108476 0.06626288674500 0.75000000000000 15.999 14 O 0.80009020108476 0.73382731433976 0.25000000000000 15.999 15 O 0.93373711325500 0.19990979891524 0.25000000000000 15.999 16 O 0.26617268566024 0.06626288674500 0.25000000000000 15.999 17 O 0.09751562911063 0.44006052365924 0.60974568227001 15.999 18 O 0.34254489454861 0.90248437088937 0.89025431772999 15.999 19 O 0.55993947634076 0.65745510545139 0.89025431772999 15.999 20 O 0.55993947634076 0.65745510545139 0.60974568227001 15.999 21 O 0.34254489454861 0.90248437088937 0.60974568227001 15.999 22 O 0.55993947634076 0.90248437088937 0.39025431772999 15.999 23 O 0.34254489454861 0.44006052365924 0.39025431772999 15.999 24 O 0.09751562911063 0.65745510545139 0.39025431772999 15.999 25 O 0.34254489454861 0.44006052365924 0.10974568227001 15.999 26 O 0.09751562911063 0.65745510545139 0.10974568227001 15.999 27 O 0.09751562911063 0.44006052365924 0.89025431772999 15.999 28 O 0.55993947634076 0.90248437088937 0.10974568227001 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.060403200583696 0.000000000000000 0.000000000000000 b -7.030201600291848 12.176666359157508 0.000000000000000 c 0.000000000000000 0.000000000000000 10.221297930000000 Atomic positions (fractional): 1 Tl 0.33333333333333 0.16666666666667 0.50000000000000 204.383 > 1 2 Tl 0.83333333333333 0.16666666666667 0.50000000000000 204.383 > 1 3 Tl 0.33333333333333 0.66666666666667 0.50000000000000 204.383 > 1 4 Tl 0.83333333333333 0.66666666666667 0.50000000000000 204.383 > 1 5 Tl 0.33333333333333 0.16666666666667 0.00000000000000 204.383 > 5 6 Tl 0.83333333333333 0.16666666666667 0.00000000000000 204.383 > 5 7 Tl 0.33333333333333 0.66666666666667 0.00000000000000 204.383 > 5 8 Tl 0.83333333333333 0.66666666666667 0.00000000000000 204.383 > 5 9 Ta 0.16666666666667 0.33333333333333 0.50000000000000 180.948 > 9 10 Ta 0.66666666666667 0.33333333333333 0.50000000000000 180.948 > 9 11 Ta 0.16666666666667 0.83333333333333 0.50000000000000 180.948 > 9 12 Ta 0.66666666666667 0.83333333333333 0.50000000000000 180.948 > 9 13 Ta 0.16666666666667 0.33333333333333 0.00000000000000 180.948 > 13 14 Ta 0.66666666666667 0.33333333333333 0.00000000000000 180.948 > 13 15 Ta 0.16666666666667 0.83333333333333 0.00000000000000 180.948 > 13 16 Ta 0.66666666666667 0.83333333333333 0.00000000000000 180.948 > 13 17 Ge 0.03605777322308 0.14462160936116 0.75000000000000 72.640 > 17 18 Ge 0.53605777322308 0.14462160936116 0.75000000000000 72.640 > 17 19 Ge 0.03605777322308 0.64462160936116 0.75000000000000 72.640 > 17 20 Ge 0.53605777322308 0.64462160936116 0.75000000000000 72.640 > 17 21 Ge 0.10856383613808 0.46394222677692 0.75000000000000 72.640 > 21 22 Ge 0.60856383613808 0.46394222677692 0.75000000000000 72.640 > 21 23 Ge 0.10856383613808 0.96394222677692 0.75000000000000 72.640 > 21 24 Ge 0.60856383613808 0.96394222677692 0.75000000000000 72.640 > 21 25 Ge 0.35537839063884 0.39143616386192 0.75000000000000 72.640 > 25 26 Ge 0.85537839063884 0.39143616386192 0.75000000000000 72.640 > 25 27 Ge 0.35537839063884 0.89143616386192 0.75000000000000 72.640 > 25 28 Ge 0.85537839063884 0.89143616386192 0.75000000000000 72.640 > 25 29 Ge 0.35537839063884 0.46394222677692 0.25000000000000 72.640 > 29 30 Ge 0.85537839063884 0.46394222677692 0.25000000000000 72.640 > 29 31 Ge 0.35537839063884 0.96394222677692 0.25000000000000 72.640 > 29 32 Ge 0.85537839063884 0.96394222677692 0.25000000000000 72.640 > 29 33 Ge 0.10856383613808 0.14462160936116 0.25000000000000 72.640 > 33 34 Ge 0.60856383613808 0.14462160936116 0.25000000000000 72.640 > 33 35 Ge 0.10856383613808 0.64462160936116 0.25000000000000 72.640 > 33 36 Ge 0.60856383613808 0.64462160936116 0.25000000000000 72.640 > 33 37 Ge 0.03605777322308 0.39143616386192 0.25000000000000 72.640 > 37 38 Ge 0.53605777322308 0.39143616386192 0.25000000000000 72.640 > 37 39 Ge 0.03605777322308 0.89143616386192 0.25000000000000 72.640 > 37 40 Ge 0.53605777322308 0.89143616386192 0.25000000000000 72.640 > 37 41 O 0.13308634283012 0.09995489945762 0.75000000000000 15.999 > 41 42 O 0.63308634283012 0.09995489945762 0.75000000000000 15.999 > 41 43 O 0.13308634283012 0.59995489945762 0.75000000000000 15.999 > 41 44 O 0.63308634283012 0.59995489945762 0.75000000000000 15.999 > 41 45 O 0.46686855662750 0.36691365716988 0.75000000000000 15.999 > 45 46 O 0.96686855662750 0.36691365716988 0.75000000000000 15.999 > 45 47 O 0.46686855662750 0.86691365716988 0.75000000000000 15.999 > 45 48 O 0.96686855662750 0.86691365716988 0.75000000000000 15.999 > 45 49 O 0.40004510054238 0.03313144337250 0.75000000000000 15.999 > 49 50 O 0.90004510054238 0.03313144337250 0.75000000000000 15.999 > 49 51 O 0.40004510054238 0.53313144337250 0.75000000000000 15.999 > 49 52 O 0.90004510054238 0.53313144337250 0.75000000000000 15.999 > 49 53 O 0.40004510054238 0.36691365716988 0.25000000000000 15.999 > 53 54 O 0.90004510054238 0.36691365716988 0.25000000000000 15.999 > 53 55 O 0.40004510054238 0.86691365716988 0.25000000000000 15.999 > 53 56 O 0.90004510054238 0.86691365716988 0.25000000000000 15.999 > 53 57 O 0.46686855662750 0.09995489945762 0.25000000000000 15.999 > 57 58 O 0.96686855662750 0.09995489945762 0.25000000000000 15.999 > 57 59 O 0.46686855662750 0.59995489945762 0.25000000000000 15.999 > 57 60 O 0.96686855662750 0.59995489945762 0.25000000000000 15.999 > 57 61 O 0.13308634283012 0.03313144337250 0.25000000000000 15.999 > 61 62 O 0.63308634283012 0.03313144337250 0.25000000000000 15.999 > 61 63 O 0.13308634283012 0.53313144337250 0.25000000000000 15.999 > 61 64 O 0.63308634283012 0.53313144337250 0.25000000000000 15.999 > 61 65 O 0.04875781455531 0.22003026182962 0.60974568227001 15.999 > 65 66 O 0.54875781455531 0.22003026182962 0.60974568227001 15.999 > 65 67 O 0.04875781455531 0.72003026182962 0.60974568227001 15.999 > 65 68 O 0.54875781455531 0.72003026182962 0.60974568227001 15.999 > 65 69 O 0.17127244727430 0.45124218544469 0.89025431772999 15.999 > 69 70 O 0.67127244727431 0.45124218544469 0.89025431772999 15.999 > 69 71 O 0.17127244727430 0.95124218544469 0.89025431772999 15.999 > 69 72 O 0.67127244727431 0.95124218544469 0.89025431772999 15.999 > 69 73 O 0.27996973817038 0.32872755272570 0.89025431772999 15.999 > 73 74 O 0.77996973817038 0.32872755272570 0.89025431772999 15.999 > 73 75 O 0.27996973817038 0.82872755272570 0.89025431772999 15.999 > 73 76 O 0.77996973817038 0.82872755272570 0.89025431772999 15.999 > 73 77 O 0.27996973817038 0.32872755272570 0.60974568227001 15.999 > 77 78 O 0.77996973817038 0.32872755272570 0.60974568227001 15.999 > 77 79 O 0.27996973817038 0.82872755272570 0.60974568227001 15.999 > 77 80 O 0.77996973817038 0.82872755272570 0.60974568227001 15.999 > 77 81 O 0.17127244727430 0.45124218544469 0.60974568227001 15.999 > 81 82 O 0.67127244727431 0.45124218544469 0.60974568227001 15.999 > 81 83 O 0.17127244727430 0.95124218544469 0.60974568227001 15.999 > 81 84 O 0.67127244727431 0.95124218544469 0.60974568227001 15.999 > 81 85 O 0.27996973817038 0.45124218544469 0.39025431772999 15.999 > 85 86 O 0.77996973817038 0.45124218544469 0.39025431772999 15.999 > 85 87 O 0.27996973817038 0.95124218544469 0.39025431772999 15.999 > 85 88 O 0.77996973817038 0.95124218544469 0.39025431772999 15.999 > 85 89 O 0.17127244727430 0.22003026182962 0.39025431772999 15.999 > 89 90 O 0.67127244727431 0.22003026182962 0.39025431772999 15.999 > 89 91 O 0.17127244727430 0.72003026182962 0.39025431772999 15.999 > 89 92 O 0.67127244727431 0.72003026182962 0.39025431772999 15.999 > 89 93 O 0.04875781455531 0.32872755272570 0.39025431772999 15.999 > 93 94 O 0.54875781455531 0.32872755272570 0.39025431772999 15.999 > 93 95 O 0.04875781455531 0.82872755272570 0.39025431772999 15.999 > 93 96 O 0.54875781455531 0.82872755272570 0.39025431772999 15.999 > 93 97 O 0.17127244727430 0.22003026182962 0.10974568227001 15.999 > 97 98 O 0.67127244727431 0.22003026182962 0.10974568227001 15.999 > 97 99 O 0.17127244727430 0.72003026182962 0.10974568227001 15.999 > 97 100 O 0.67127244727431 0.72003026182962 0.10974568227001 15.999 > 97 101 O 0.04875781455531 0.32872755272570 0.10974568227001 15.999 > 101 102 O 0.54875781455531 0.32872755272570 0.10974568227001 15.999 > 101 103 O 0.04875781455531 0.82872755272570 0.10974568227001 15.999 > 101 104 O 0.54875781455531 0.82872755272570 0.10974568227001 15.999 > 101 105 O 0.04875781455531 0.22003026182962 0.89025431772999 15.999 > 105 106 O 0.54875781455531 0.22003026182962 0.89025431772999 15.999 > 105 107 O 0.04875781455531 0.72003026182962 0.89025431772999 15.999 > 105 108 O 0.54875781455531 0.72003026182962 0.89025431772999 15.999 > 105 109 O 0.27996973817038 0.45124218544469 0.10974568227001 15.999 > 109 110 O 0.77996973817038 0.45124218544469 0.10974568227001 15.999 > 109 111 O 0.27996973817038 0.95124218544469 0.10974568227001 15.999 > 109 112 O 0.77996973817038 0.95124218544469 0.10974568227001 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6144075 0.0000000 0.0000000 0.0000000 3.6144075 0.0000000 0.0000000 0.0000000 3.7270502 -------------------------- Born effective charges -------------------------- 1 Tl 2.0279654 0.0000000 -0.0000000 0.0000000 2.0279654 0.0000000 0.0000000 -0.0000000 1.1900454 2 Tl 2.0279654 0.0000000 -0.0000000 0.0000000 2.0279654 0.0000000 0.0000000 -0.0000000 1.1900454 3 Ta 6.2391007 0.0000000 -0.0000000 0.0000000 6.2391007 0.0000000 0.0000000 -0.0000000 7.5885477 4 Ta 6.2391007 0.0000000 -0.0000000 0.0000000 6.2391007 0.0000000 0.0000000 -0.0000000 7.5885477 5 Ge 3.0251229 0.1392220 -0.0000000 -0.4335159 4.2626636 0.0000000 0.0000000 -0.0000000 3.8492130 6 Ge 4.0807114 -0.1759285 -0.0000000 -0.7486664 3.2070751 0.0000000 0.0000000 -0.0000000 3.8492130 7 Ge 3.8258455 0.8958133 -0.0000000 0.3230754 3.4619410 0.0000000 0.0000000 -0.0000000 3.8492130 8 Ge 4.0807114 0.1759285 -0.0000000 0.7486664 3.2070751 0.0000000 0.0000000 -0.0000000 3.8492130 9 Ge 3.0251229 -0.1392220 -0.0000000 0.4335159 4.2626636 0.0000000 0.0000000 -0.0000000 3.8492130 10 Ge 3.8258455 -0.8958133 -0.0000000 -0.3230754 3.4619410 0.0000000 0.0000000 -0.0000000 3.8492130 11 O -2.1289456 0.7938990 -0.0000000 1.0511980 -2.3164296 0.0000000 0.0000000 -0.0000000 -1.1359617 12 O -3.0685090 -0.5087408 -0.0000000 -0.2514418 -1.3768662 0.0000000 0.0000000 -0.0000000 -1.1359617 13 O -1.4706082 -0.6711067 -0.0000000 -0.4138077 -2.9747670 0.0000000 0.0000000 -0.0000000 -1.1359617 14 O -3.0685090 0.5087408 -0.0000000 0.2514418 -1.3768662 0.0000000 0.0000000 -0.0000000 -1.1359617 15 O -2.1289456 -0.7938990 -0.0000000 -1.0511980 -2.3164296 0.0000000 0.0000000 -0.0000000 -1.1359617 16 O -1.4706082 0.6711067 -0.0000000 0.4138077 -2.9747670 0.0000000 0.0000000 -0.0000000 -1.1359617 17 O -1.6447679 -0.6135782 0.2114109 -0.5370926 -2.5321264 1.2567259 0.3210261 1.5109592 -2.8197245 18 O -1.8120317 0.6336624 -0.9826512 0.7101480 -2.3648626 0.8114501 -1.1480160 1.0334963 -2.8197245 19 O -2.8085419 -0.1348126 1.1940620 -0.0583269 -1.3683525 0.4452758 1.4690421 0.4774628 -2.8197245 20 O -2.8085419 -0.1348126 -1.1940620 -0.0583269 -1.3683525 -0.4452758 -1.4690421 -0.4774628 -2.8197245 21 O -1.8120317 0.6336624 0.9826512 0.7101480 -2.3648626 -0.8114501 1.1480160 -1.0334963 -2.8197245 22 O -1.8120317 -0.6336624 0.9826512 -0.7101480 -2.3648626 0.8114501 1.1480160 1.0334963 -2.8197245 23 O -1.6447679 0.6135782 0.2114109 0.5370926 -2.5321264 -1.2567259 0.3210261 -1.5109592 -2.8197245 24 O -2.8085419 0.1348126 -1.1940620 0.0583269 -1.3683525 0.4452758 -1.4690421 0.4774628 -2.8197245 25 O -1.6447679 0.6135782 -0.2114109 0.5370926 -2.5321264 1.2567259 -0.3210261 1.5109592 -2.8197245 26 O -2.8085419 0.1348126 1.1940620 0.0583269 -1.3683525 -0.4452758 1.4690421 -0.4774628 -2.8197245 27 O -1.6447679 -0.6135782 -0.2114109 -0.5370926 -2.5321264 -1.2567259 -0.3210261 -1.5109592 -2.8197245 28 O -1.8120317 -0.6336624 -0.9826512 -0.7101480 -2.3648626 -0.8114501 -1.1480160 -1.0334963 -2.8197245 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000089 (xyz) -0.00000089 (xyz) -0.00000089 (xzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 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 0.814 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 -0.000 0.000) 0.000 0.926 ( 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 2.075 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 -0.000 0.000) 0.000 3.270 ( 0.000 -0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 -0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 -0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 -0.000 0.000) 0.000 4.878 ( 0.000 -0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 -0.000 0.000) 0.000 5.741 ( 0.000 -0.000 0.000) 0.000 6.213 ( 0.000 -0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 -0.000 0.000) 0.000 6.368 ( 0.000 -0.000 0.000) 0.000 7.293 ( 0.000 -0.000 0.000) 0.000 7.345 ( 0.000 -0.000 0.000) 0.000 7.494 ( 0.000 0.000 0.000) 0.000 7.494 ( 0.000 -0.000 0.000) 0.000 7.536 ( 0.000 0.000 0.000) 0.000 7.536 ( 0.000 -0.000 0.000) 0.000 8.107 ( 0.000 0.000 0.000) 0.000 8.974 ( 0.000 0.000 0.000) 0.000 8.974 ( 0.000 -0.000 0.000) 0.000 9.141 ( 0.000 -0.000 0.000) 0.000 9.463 ( 0.000 -0.000 0.000) 0.000 9.463 ( 0.000 0.000 0.000) 0.000 10.987 ( -0.000 -0.000 0.000) 0.000 11.103 ( 0.000 -0.000 0.000) 0.000 11.103 ( 0.000 -0.000 0.000) 0.000 11.223 ( 0.000 0.000 0.000) 0.000 11.777 ( 0.000 0.000 0.000) 0.000 11.777 ( 0.000 -0.000 0.000) 0.000 11.919 ( 0.000 -0.000 0.000) 0.000 11.919 ( 0.000 -0.000 0.000) 0.000 12.145 ( 0.000 0.000 0.000) 0.000 12.452 ( 0.000 0.000 0.000) 0.000 12.452 ( 0.000 -0.000 0.000) 0.000 12.780 ( -0.000 -0.000 0.000) 0.000 13.330 ( 0.000 -0.000 0.000) 0.000 14.121 ( 0.000 -0.000 0.000) 0.000 14.698 ( 0.000 0.000 0.000) 0.000 14.704 ( 0.000 0.000 0.000) 0.000 15.657 ( 0.000 -0.000 0.000) 0.000 15.657 ( 0.000 0.000 0.000) 0.000 15.703 ( 0.000 -0.000 0.000) 0.000 15.703 ( 0.000 0.000 0.000) 0.000 21.154 ( -0.000 0.000 0.000) 0.000 22.399 ( 0.000 0.000 0.000) 0.000 22.399 ( 0.000 0.000 0.000) 0.000 22.590 ( 0.000 -0.000 0.000) 0.000 22.590 ( 0.000 -0.000 0.000) 0.000 23.160 ( 0.000 0.000 0.000) 0.000 23.160 ( 0.000 -0.000 0.000) 0.000 23.187 ( 0.000 0.000 0.000) 0.000 23.187 ( 0.000 0.000 0.000) 0.000 23.925 ( 0.000 -0.000 0.000) 0.000 23.964 ( 0.000 0.000 0.000) 0.000 25.758 ( 0.000 0.000 0.000) 0.000 26.552 ( 0.000 -0.000 0.000) 0.000 26.552 ( 0.000 0.000 0.000) 0.000 26.596 ( 0.000 0.000 0.000) 0.000 26.596 ( 0.000 -0.000 0.000) 0.000 28.306 ( 0.000 0.000 0.000) 0.000 28.674 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 15.112 8.725 0.000) 17.450 0.539 ( 18.866 10.893 0.000) 21.785 0.779 ( -3.254 -1.879 0.000) 3.757 0.833 ( 1.431 0.826 0.000) 1.653 0.854 ( 30.637 17.688 0.000) 35.376 0.895 ( 0.830 0.479 0.000) 0.958 0.897 ( -1.853 -1.070 0.000) 2.139 1.190 ( 4.077 2.354 0.000) 4.708 1.564 ( 6.219 3.590 0.000) 7.181 2.026 ( -4.008 -2.314 0.000) 4.627 2.042 ( -2.866 -1.655 0.000) 3.310 2.586 ( -21.890 -12.638 0.000) 25.276 2.782 ( -8.341 -4.816 0.000) 9.632 3.183 ( 2.597 1.500 0.000) 2.999 3.201 ( -6.672 -3.852 0.000) 7.704 3.323 ( 4.972 2.871 0.000) 5.741 3.326 ( 3.631 2.096 0.000) 4.192 3.341 ( -0.998 -0.576 0.000) 1.152 3.475 ( 1.444 0.833 0.000) 1.667 4.011 ( 9.977 5.760 0.000) 11.521 4.242 ( -9.189 -5.305 0.000) 10.610 4.406 ( -0.755 -0.436 0.000) 0.872 4.447 ( -3.030 -1.749 0.000) 3.498 4.475 ( -1.203 -0.695 0.000) 1.389 4.584 ( 4.633 2.675 0.000) 5.350 4.945 ( 4.356 2.515 0.000) 5.030 4.962 ( 5.864 3.386 0.000) 6.772 5.364 ( -16.895 -9.754 0.000) 19.508 5.598 ( -5.778 -3.336 0.000) 6.672 5.941 ( -1.070 -0.618 0.000) 1.236 6.095 ( -0.680 -0.392 0.000) 0.785 6.179 ( -5.803 -3.350 0.000) 6.701 6.187 ( -4.333 -2.502 0.000) 5.004 6.856 ( 23.561 13.603 0.000) 27.206 7.216 ( -7.132 -4.118 0.000) 8.236 7.281 ( -1.086 -0.627 0.000) 1.255 7.503 ( 0.752 0.434 0.000) 0.868 7.527 ( 2.665 1.538 0.000) 3.077 7.603 ( 6.312 3.644 0.000) 7.288 8.036 ( 13.322 7.692 0.000) 15.383 8.119 ( 0.849 0.490 0.000) 0.980 8.846 ( -17.844 -10.302 0.000) 20.604 9.000 ( 2.137 1.234 0.000) 2.468 9.472 ( 0.624 0.360 0.000) 0.720 9.647 ( 8.997 5.195 0.000) 10.389 9.962 ( -1.191 -0.687 0.000) 1.375 10.804 ( -9.964 -5.753 0.000) 11.506 10.983 ( -12.616 -7.284 0.000) 14.567 11.247 ( 6.604 3.813 0.000) 7.626 11.482 ( 8.696 5.020 0.000) 10.041 11.743 ( -2.453 -1.416 0.000) 2.832 11.932 ( 0.969 0.559 0.000) 1.118 11.973 ( 4.263 2.461 0.000) 4.923 12.184 ( 2.990 1.726 0.000) 3.452 12.407 ( -2.949 -1.703 0.000) 3.405 12.473 ( 0.499 0.288 0.000) 0.576 12.521 ( 5.692 3.286 0.000) 6.573 12.811 ( 1.990 1.149 0.000) 2.298 13.287 ( -3.613 -2.086 0.000) 4.173 14.070 ( -4.212 -2.432 0.000) 4.864 14.707 ( 0.756 0.436 0.000) 0.873 14.713 ( 0.767 0.443 0.000) 0.885 15.638 ( -1.999 -1.154 0.000) 2.308 15.656 ( -0.365 -0.211 0.000) 0.422 15.693 ( -0.385 -0.222 0.000) 0.444 16.458 ( -0.080 -0.046 0.000) 0.092 21.161 ( 0.569 0.329 0.000) 0.657 22.394 ( -0.395 -0.228 0.000) 0.456 22.398 ( -0.059 -0.034 0.000) 0.069 22.586 ( -0.682 -0.394 0.000) 0.788 22.931 ( -16.565 -9.564 0.000) 19.128 23.105 ( -0.985 -0.569 0.000) 1.137 23.184 ( -0.263 -0.152 0.000) 0.303 23.188 ( 0.104 0.060 0.000) 0.120 23.929 ( 0.273 0.158 0.000) 0.316 23.959 ( -0.361 -0.208 0.000) 0.417 25.485 ( 0.993 0.573 0.000) 1.147 25.849 ( 5.886 3.398 0.000) 6.796 26.555 ( 0.105 0.061 0.000) 0.122 26.568 ( 1.268 0.732 0.000) 1.464 26.614 ( 1.590 0.918 0.000) 1.836 26.905 ( 1.416 0.817 0.000) 1.635 28.289 ( -1.422 -0.821 0.000) 1.641 28.626 ( -3.777 -2.181 0.000) 4.361 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -3.683 -2.126 0.000) 4.253 0.722 ( 6.580 3.799 0.000) 7.598 0.820 ( 5.164 2.981 0.000) 5.963 0.868 ( 1.148 0.663 0.000) 1.326 0.874 ( 1.518 0.876 0.000) 1.753 0.918 ( 1.053 0.608 0.000) 1.216 1.226 ( 3.028 1.748 0.000) 3.497 1.357 ( 8.762 5.059 0.000) 10.118 1.823 ( -23.747 -13.710 0.000) 27.421 1.894 ( -6.832 -3.945 0.000) 7.889 2.011 ( 28.691 16.565 0.000) 33.130 2.087 ( -10.264 -5.926 0.000) 11.852 2.532 ( -11.704 -6.757 0.000) 13.514 3.006 ( -9.562 -5.521 0.000) 11.042 3.223 ( 0.912 0.526 0.000) 1.053 3.308 ( -1.631 -0.942 0.000) 1.883 3.418 ( 3.828 2.210 0.000) 4.420 3.506 ( 9.361 5.404 0.000) 10.809 3.511 ( 2.326 1.343 0.000) 2.685 4.014 ( -9.840 -5.681 0.000) 11.362 4.226 ( 5.255 3.034 0.000) 6.068 4.379 ( -1.157 -0.668 0.000) 1.336 4.403 ( -0.022 -0.013 0.000) 0.025 4.503 ( 5.743 3.316 0.000) 6.631 4.657 ( 1.572 0.907 0.000) 1.815 5.001 ( -12.313 -7.109 0.000) 14.217 5.031 ( 2.137 1.234 0.000) 2.467 5.099 ( 4.884 2.820 0.000) 5.639 5.481 ( -4.017 -2.319 0.000) 4.639 5.887 ( -4.235 -2.445 0.000) 4.890 6.003 ( -8.322 -4.804 0.000) 9.609 6.054 ( -5.357 -3.093 0.000) 6.185 6.095 ( -0.199 -0.115 0.000) 0.230 7.098 ( -2.555 -1.475 0.000) 2.951 7.238 ( -2.528 -1.460 0.000) 2.920 7.279 ( 11.089 6.402 0.000) 12.804 7.533 ( 1.904 1.099 0.000) 2.199 7.609 ( 3.897 2.250 0.000) 4.500 7.876 ( 16.124 9.309 0.000) 18.618 8.139 ( 0.704 0.406 0.000) 0.813 8.377 ( 14.605 8.432 0.000) 16.865 8.415 ( -17.357 -10.021 0.000) 20.042 9.071 ( 3.782 2.184 0.000) 4.367 9.488 ( 0.692 0.399 0.000) 0.799 9.812 ( 4.951 2.859 0.000) 5.717 9.923 ( -2.047 -1.182 0.000) 2.364 10.568 ( -9.618 -5.553 0.000) 11.106 10.658 ( -14.366 -8.294 0.000) 16.588 11.346 ( 0.722 0.417 0.000) 0.833 11.677 ( 7.637 4.409 0.000) 8.819 11.712 ( 1.242 0.717 0.000) 1.434 11.949 ( 0.147 0.085 0.000) 0.170 12.094 ( 5.336 3.081 0.000) 6.161 12.263 ( 3.166 1.828 0.000) 3.656 12.353 ( -1.015 -0.586 0.000) 1.172 12.498 ( 1.816 1.049 0.000) 2.098 12.707 ( 9.554 5.516 0.000) 11.032 12.849 ( 0.959 0.553 0.000) 1.107 13.167 ( -6.240 -3.603 0.000) 7.206 13.928 ( -7.516 -4.339 0.000) 8.679 14.733 ( 1.335 0.771 0.000) 1.542 14.740 ( 1.503 0.868 0.000) 1.735 15.564 ( -3.878 -2.239 0.000) 4.478 15.638 ( -1.132 -0.654 0.000) 1.307 15.690 ( -0.015 -0.009 0.000) 0.018 16.457 ( 0.069 0.040 0.000) 0.080 21.178 ( 0.795 0.459 0.000) 0.918 22.382 ( -0.577 -0.333 0.000) 0.667 22.396 ( -0.102 -0.059 0.000) 0.118 22.415 ( -16.432 -9.487 0.000) 18.974 22.651 ( -2.136 -1.233 0.000) 2.466 23.078 ( -1.162 -0.671 0.000) 1.341 23.176 ( -0.369 -0.213 0.000) 0.426 23.191 ( 0.123 0.071 0.000) 0.142 23.936 ( 0.250 0.144 0.000) 0.289 23.949 ( -0.447 -0.258 0.000) 0.516 25.525 ( 2.366 1.366 0.000) 2.732 25.959 ( 2.784 1.607 0.000) 3.215 26.554 ( -0.227 -0.131 0.000) 0.262 26.597 ( 0.961 0.555 0.000) 1.109 26.674 ( 3.022 1.744 0.000) 3.489 26.941 ( 1.342 0.775 0.000) 1.549 28.244 ( -2.214 -1.278 0.000) 2.557 28.517 ( -4.883 -2.819 0.000) 5.638 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -7.516 -4.340 0.000) 8.679 0.774 ( -0.844 -0.487 0.000) 0.974 0.849 ( -6.551 -3.782 0.000) 7.565 0.864 ( -0.000 -0.000 0.000) 0.000 0.934 ( 0.093 0.054 0.000) 0.108 1.053 ( 9.466 5.465 0.000) 10.930 1.136 ( -24.970 -14.417 0.000) 28.833 1.227 ( -1.074 -0.620 0.000) 1.241 1.520 ( 4.238 2.447 0.000) 4.894 1.720 ( -7.322 -4.227 0.000) 8.454 1.983 ( -2.162 -1.248 0.000) 2.496 2.280 ( -8.406 -4.853 0.000) 9.706 2.664 ( 23.273 13.436 0.000) 26.873 2.781 ( -8.128 -4.693 0.000) 9.385 3.236 ( 0.258 0.149 0.000) 0.298 3.281 ( 0.114 0.066 0.000) 0.132 3.493 ( 2.241 1.294 0.000) 2.588 3.599 ( 4.441 2.564 0.000) 5.128 3.704 ( 6.218 3.590 0.000) 7.180 3.774 ( -10.570 -6.103 0.000) 12.205 4.254 ( -0.729 -0.421 0.000) 0.842 4.378 ( 1.439 0.831 0.000) 1.661 4.463 ( 4.881 2.818 0.000) 5.636 4.666 ( -0.518 -0.299 0.000) 0.598 4.720 ( 9.470 5.467 0.000) 10.934 4.763 ( -8.399 -4.849 0.000) 9.698 5.023 ( -2.803 -1.618 0.000) 3.236 5.174 ( 1.406 0.812 0.000) 1.624 5.416 ( -1.450 -0.837 0.000) 1.675 5.743 ( -6.188 -3.573 0.000) 7.145 5.826 ( -5.703 -3.293 0.000) 6.585 5.983 ( -1.170 -0.676 0.000) 1.352 6.078 ( -0.995 -0.575 0.000) 1.149 7.075 ( 0.025 0.015 0.000) 0.029 7.169 ( -2.899 -1.674 0.000) 3.348 7.441 ( 3.860 2.229 0.000) 4.457 7.593 ( 3.024 1.746 0.000) 3.492 7.694 ( 2.881 1.663 0.000) 3.327 8.064 ( -11.613 -6.705 0.000) 13.409 8.149 ( 0.192 0.111 0.000) 0.222 8.239 ( 11.964 6.907 0.000) 13.815 8.697 ( 11.535 6.660 0.000) 13.319 9.173 ( 4.457 2.573 0.000) 5.147 9.501 ( 0.342 0.198 0.000) 0.395 9.865 ( -2.836 -1.637 0.000) 3.275 9.891 ( 1.962 1.133 0.000) 2.266 10.344 ( -10.825 -6.250 0.000) 12.500 10.365 ( -6.929 -4.000 0.000) 8.001 11.299 ( -3.075 -1.776 0.000) 3.551 11.797 ( 4.389 2.534 0.000) 5.068 11.831 ( 4.891 2.824 0.000) 5.648 11.937 ( -0.896 -0.517 0.000) 1.035 12.201 ( 3.317 1.915 0.000) 3.830 12.317 ( 1.289 0.744 0.000) 1.488 12.362 ( 1.273 0.735 0.000) 1.470 12.562 ( 3.355 1.937 0.000) 3.874 12.855 ( -0.261 -0.151 0.000) 0.301 12.946 ( 9.665 5.580 0.000) 11.160 13.009 ( -6.507 -3.757 0.000) 7.514 13.733 ( -8.235 -4.754 0.000) 9.509 14.765 ( 1.193 0.689 0.000) 1.378 14.779 ( 1.510 0.872 0.000) 1.744 15.474 ( -3.197 -1.846 0.000) 3.692 15.606 ( -1.343 -0.776 0.000) 1.551 15.689 ( -0.116 -0.067 0.000) 0.134 16.461 ( 0.211 0.122 0.000) 0.243 21.195 ( 0.555 0.320 0.000) 0.641 22.067 ( -10.828 -6.252 0.000) 12.503 22.370 ( -0.422 -0.243 0.000) 0.487 22.394 ( -0.085 -0.049 0.000) 0.099 22.643 ( 0.219 0.126 0.000) 0.253 23.055 ( -0.673 -0.389 0.000) 0.777 23.168 ( -0.259 -0.149 0.000) 0.299 23.193 ( 0.069 0.040 0.000) 0.079 23.940 ( -0.278 -0.160 0.000) 0.321 23.941 ( 0.156 0.090 0.000) 0.181 25.587 ( 2.514 1.451 0.000) 2.903 25.990 ( 0.259 0.150 0.000) 0.299 26.544 ( -0.523 -0.302 0.000) 0.603 26.615 ( 0.565 0.326 0.000) 0.652 26.731 ( 1.539 0.889 0.000) 1.777 26.961 ( 0.405 0.234 0.000) 0.468 28.195 ( -1.678 -0.969 0.000) 1.938 28.417 ( -3.149 -1.818 0.000) 3.636 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 0.000 0.000 0.000) 0.000 0.510 ( 0.000 0.000 0.000) 0.000 0.760 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.960 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.777 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.959 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.730 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 8.151 ( 0.000 0.000 0.000) 0.000 8.384 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 9.239 ( 0.000 0.000 0.000) 0.000 9.505 ( 0.000 0.000 0.000) 0.000 9.816 ( 0.000 0.000 0.000) 0.000 9.914 ( 0.000 0.000 0.000) 0.000 10.207 ( 0.000 0.000 0.000) 0.000 10.274 ( 0.000 0.000 0.000) 0.000 11.256 ( 0.000 0.000 0.000) 0.000 11.858 ( 0.000 0.000 0.000) 0.000 11.892 ( 0.000 0.000 0.000) 0.000 11.924 ( 0.000 0.000 0.000) 0.000 12.242 ( 0.000 0.000 0.000) 0.000 12.330 ( 0.000 0.000 0.000) 0.000 12.383 ( 0.000 0.000 0.000) 0.000 12.619 ( 0.000 0.000 0.000) 0.000 12.849 ( 0.000 0.000 0.000) 0.000 12.912 ( 0.000 0.000 0.000) 0.000 13.088 ( 0.000 0.000 0.000) 0.000 13.609 ( 0.000 0.000 0.000) 0.000 14.781 ( 0.000 0.000 0.000) 0.000 14.799 ( 0.000 0.000 0.000) 0.000 15.433 ( 0.000 0.000 0.000) 0.000 15.588 ( 0.000 0.000 0.000) 0.000 15.687 ( 0.000 0.000 0.000) 0.000 16.464 ( 0.000 0.000 0.000) 0.000 21.202 ( 0.000 0.000 0.000) 0.000 21.936 ( 0.000 0.000 0.000) 0.000 22.364 ( 0.000 0.000 0.000) 0.000 22.393 ( 0.000 0.000 0.000) 0.000 22.646 ( 0.000 0.000 0.000) 0.000 23.047 ( 0.000 0.000 0.000) 0.000 23.165 ( 0.000 0.000 0.000) 0.000 23.194 ( 0.000 0.000 0.000) 0.000 23.937 ( 0.000 0.000 0.000) 0.000 23.943 ( 0.000 0.000 0.000) 0.000 25.622 ( 0.000 0.000 0.000) 0.000 25.990 ( 0.000 0.000 0.000) 0.000 26.536 ( 0.000 0.000 0.000) 0.000 26.622 ( 0.000 0.000 0.000) 0.000 26.748 ( 0.000 0.000 0.000) 0.000 26.965 ( 0.000 0.000 0.000) 0.000 28.173 ( 0.000 0.000 0.000) 0.000 28.378 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/30) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 5.729 9.923 0.000) 11.458 0.706 ( -1.905 -3.299 0.000) 3.810 0.813 ( 4.709 8.157 0.000) 9.419 0.853 ( 0.178 0.308 0.000) 0.355 0.877 ( 0.127 0.219 0.000) 0.253 0.910 ( 0.589 1.020 0.000) 1.178 1.184 ( 4.823 8.354 0.000) 9.646 1.384 ( 9.798 16.971 0.000) 19.596 1.760 ( 10.714 18.557 0.000) 21.427 1.918 ( -7.211 -12.489 0.000) 14.421 1.958 ( -3.034 -5.254 0.000) 6.067 2.183 ( -11.694 -20.254 0.000) 23.388 2.616 ( -6.695 -11.596 0.000) 13.390 3.063 ( -5.403 -9.358 0.000) 10.805 3.226 ( 1.253 2.171 0.000) 2.506 3.308 ( -0.902 -1.562 0.000) 1.803 3.372 ( 3.068 5.314 0.000) 6.137 3.448 ( 3.631 6.289 0.000) 7.262 3.524 ( 2.057 3.562 0.000) 4.113 4.061 ( -6.264 -10.849 0.000) 12.527 4.170 ( 3.839 6.649 0.000) 7.678 4.392 ( -0.979 -1.696 0.000) 1.958 4.428 ( -0.841 -1.457 0.000) 1.683 4.468 ( 2.522 4.368 0.000) 5.044 4.645 ( 1.555 2.694 0.000) 3.111 5.023 ( 1.646 2.851 0.000) 3.293 5.059 ( 3.577 6.195 0.000) 7.154 5.085 ( -8.179 -14.167 0.000) 16.359 5.508 ( -2.697 -4.671 0.000) 5.394 5.871 ( -1.908 -3.305 0.000) 3.816 6.055 ( -4.682 -8.109 0.000) 9.363 6.063 ( -4.591 -7.952 0.000) 9.183 6.163 ( 1.499 2.596 0.000) 2.998 7.039 ( -0.980 -1.698 0.000) 1.961 7.254 ( -1.164 -2.016 0.000) 2.328 7.294 ( 8.264 14.313 0.000) 16.528 7.515 ( 0.502 0.870 0.000) 1.005 7.590 ( 2.441 4.229 0.000) 4.883 7.769 ( 7.716 13.364 0.000) 15.432 8.128 ( -0.073 -0.127 0.000) 0.146 8.284 ( 8.565 14.835 0.000) 17.130 8.536 ( -9.831 -17.027 0.000) 19.662 9.048 ( 1.914 3.315 0.000) 3.828 9.481 ( 0.275 0.476 0.000) 0.550 9.778 ( 3.478 6.023 0.000) 6.955 9.936 ( -0.962 -1.667 0.000) 1.925 10.628 ( -5.868 -10.164 0.000) 11.736 10.746 ( -8.476 -14.680 0.000) 16.951 11.332 ( 1.329 2.302 0.000) 2.658 11.605 ( 3.276 5.674 0.000) 6.552 11.732 ( 1.289 2.233 0.000) 2.579 11.953 ( 0.513 0.888 0.000) 1.025 12.045 ( 2.204 3.817 0.000) 4.408 12.242 ( 1.998 3.460 0.000) 3.996 12.384 ( 0.276 0.478 0.000) 0.552 12.489 ( 0.783 1.356 0.000) 1.566 12.636 ( 4.448 7.704 0.000) 8.896 12.843 ( 0.891 1.543 0.000) 1.782 13.204 ( -3.314 -5.741 0.000) 6.629 13.973 ( -3.978 -6.891 0.000) 7.957 14.724 ( 0.700 1.213 0.000) 1.401 14.732 ( 0.820 1.420 0.000) 1.640 15.586 ( -2.138 -3.704 0.000) 4.277 15.656 ( -0.268 -0.464 0.000) 0.535 15.682 ( -0.197 -0.342 0.000) 0.395 16.456 ( -0.029 -0.050 0.000) 0.057 21.173 ( 0.454 0.787 0.000) 0.909 22.386 ( -0.306 -0.530 0.000) 0.612 22.397 ( -0.071 -0.123 0.000) 0.143 22.512 ( -7.079 -12.260 0.000) 14.157 22.679 ( -3.931 -6.809 0.000) 7.862 23.085 ( -0.765 -1.324 0.000) 1.529 23.175 ( -0.341 -0.591 0.000) 0.683 23.193 ( 0.206 0.357 0.000) 0.412 23.930 ( -0.175 -0.303 0.000) 0.350 23.955 ( -0.021 -0.036 0.000) 0.042 25.505 ( 1.045 1.810 0.000) 2.090 25.945 ( 2.457 4.255 0.000) 4.914 26.559 ( -0.423 -0.733 0.000) 0.846 26.578 ( 0.307 0.533 0.000) 0.615 26.649 ( 1.617 2.802 0.000) 3.235 26.941 ( 1.373 2.377 0.000) 2.745 28.258 ( -1.207 -2.091 0.000) 2.414 28.548 ( -2.842 -4.923 0.000) 5.685 ======================= Grid point 11 (7/30) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -6.248 -5.976 0.000) 8.646 0.776 ( -0.682 -0.994 0.000) 1.206 0.874 ( 0.681 0.569 0.000) 0.888 0.881 ( -0.214 1.791 0.000) 1.804 0.929 ( 0.429 0.165 0.000) 0.460 0.956 ( 6.393 6.089 0.000) 8.829 1.223 ( -0.608 -2.031 0.000) 2.120 1.435 ( -20.952 -18.254 0.000) 27.789 1.694 ( -2.973 25.509 0.000) 25.682 1.819 ( -7.411 -3.888 0.000) 8.369 1.953 ( -2.284 -7.904 0.000) 8.228 2.288 ( 27.916 9.261 0.000) 29.412 2.341 ( -8.140 -12.650 0.000) 15.043 2.847 ( -6.810 -8.952 0.000) 11.248 3.263 ( -0.345 3.540 0.000) 3.557 3.288 ( -0.326 -0.381 0.000) 0.502 3.489 ( 1.932 5.156 0.000) 5.506 3.600 ( 8.090 3.384 0.000) 8.769 3.617 ( 0.312 7.705 0.000) 7.712 3.833 ( -5.286 -10.361 0.000) 11.632 4.234 ( 1.647 -0.850 0.000) 1.853 4.346 ( -0.510 -3.095 0.000) 3.137 4.397 ( 0.696 -1.696 0.000) 1.833 4.675 ( -0.407 0.006 0.000) 0.407 4.682 ( 7.577 13.078 0.000) 15.114 4.844 ( -6.526 -6.579 0.000) 9.266 5.032 ( -1.060 -2.076 0.000) 2.331 5.179 ( 2.356 5.040 0.000) 5.563 5.424 ( -1.931 -3.053 0.000) 3.612 5.791 ( -3.520 -5.003 0.000) 6.118 5.879 ( -5.594 -6.721 0.000) 8.744 5.904 ( -1.697 -7.928 0.000) 8.108 6.186 ( -2.449 4.037 0.000) 4.722 7.020 ( 2.063 -2.391 0.000) 3.158 7.196 ( -2.513 -2.645 0.000) 3.648 7.502 ( 0.682 10.550 0.000) 10.572 7.543 ( 2.234 0.077 0.000) 2.235 7.680 ( 2.304 3.764 0.000) 4.413 8.065 ( -3.566 -8.844 0.000) 9.536 8.128 ( 12.788 14.822 0.000) 19.577 8.263 ( -6.661 -2.032 0.000) 6.964 8.599 ( 10.013 12.417 0.000) 15.951 9.132 ( 3.408 3.564 0.000) 4.931 9.489 ( 0.499 -0.389 0.000) 0.633 9.872 ( 2.135 2.535 0.000) 3.314 9.897 ( -1.835 -1.053 0.000) 2.115 10.415 ( -7.205 -10.154 0.000) 12.451 10.420 ( -9.261 -13.133 0.000) 16.070 11.303 ( -1.996 -4.552 0.000) 4.970 11.728 ( 5.171 4.376 0.000) 6.774 11.836 ( 2.882 7.106 0.000) 7.668 11.948 ( -1.043 -0.786 0.000) 1.306 12.118 ( 3.759 0.029 0.000) 3.759 12.308 ( 1.666 2.398 0.000) 2.920 12.435 ( -0.189 7.811 0.000) 7.813 12.531 ( 2.066 1.937 0.000) 2.833 12.816 ( 6.220 3.510 0.000) 7.142 12.875 ( 2.474 3.383 0.000) 4.191 13.064 ( -5.150 -6.106 0.000) 7.988 13.798 ( -6.531 -8.223 0.000) 10.501 14.754 ( 1.052 1.237 0.000) 1.624 14.769 ( 1.280 1.895 0.000) 2.287 15.497 ( -2.889 -4.056 0.000) 4.980 15.627 ( -1.662 -0.899 0.000) 1.890 15.686 ( 0.384 -0.014 0.000) 0.385 16.458 ( 0.227 0.148 0.000) 0.270 21.190 ( 0.525 0.645 0.000) 0.832 22.175 ( -10.785 -12.045 0.000) 16.168 22.375 ( -0.405 -0.343 0.000) 0.531 22.394 ( -0.067 -0.209 0.000) 0.219 22.651 ( -0.055 0.990 0.000) 0.991 23.058 ( -0.645 -1.184 0.000) 1.348 23.162 ( -0.185 -0.906 0.000) 0.925 23.201 ( 0.010 0.701 0.000) 0.701 23.917 ( -0.013 -1.415 0.000) 1.415 23.960 ( -0.029 0.819 0.000) 0.820 25.563 ( 2.560 2.743 0.000) 3.752 25.996 ( 0.198 1.588 0.000) 1.601 26.513 ( -0.519 -5.220 0.000) 5.246 26.600 ( 0.868 0.908 0.000) 1.256 26.710 ( 1.915 1.762 0.000) 2.602 26.986 ( 0.192 3.031 0.000) 3.037 28.211 ( -1.546 -1.698 0.000) 2.297 28.446 ( -3.051 -3.649 0.000) 4.757 ======================= Grid point 12 (8/30) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( -5.132 -2.961 0.000) 5.925 0.645 ( -9.580 -6.473 0.000) 11.562 0.834 ( -5.754 3.458 0.000) 6.713 0.882 ( -1.184 1.451 0.000) 1.872 0.929 ( 0.077 -0.428 0.000) 0.434 0.969 ( -2.898 -1.480 0.000) 3.254 1.186 ( 0.320 -3.105 0.000) 3.122 1.227 ( 0.898 9.179 0.000) 9.223 1.646 ( -6.169 -3.008 0.000) 6.863 1.809 ( -10.876 23.064 0.000) 25.500 1.857 ( 2.229 -10.067 0.000) 10.311 2.143 ( -0.050 -9.731 0.000) 9.731 2.656 ( 0.098 -5.266 0.000) 5.267 2.830 ( 16.486 2.316 0.000) 16.647 3.285 ( -2.080 4.757 0.000) 5.192 3.302 ( 4.565 -1.725 0.000) 4.880 3.503 ( -9.180 -8.331 0.000) 12.397 3.541 ( -0.436 2.992 0.000) 3.024 3.744 ( 3.925 1.143 0.000) 4.088 3.814 ( -1.049 8.989 0.000) 9.050 4.241 ( 0.174 -0.483 0.000) 0.513 4.334 ( 3.715 -5.072 0.000) 6.287 4.438 ( 6.355 -4.832 0.000) 7.984 4.604 ( -1.747 -6.355 0.000) 6.591 4.746 ( -3.906 4.036 0.000) 5.617 4.869 ( 0.010 3.042 0.000) 3.042 5.003 ( 0.215 4.221 0.000) 4.227 5.226 ( -2.045 3.779 0.000) 4.297 5.380 ( 0.325 -2.775 0.000) 2.794 5.678 ( -2.861 -2.080 0.000) 3.537 5.753 ( -1.739 -3.667 0.000) 4.058 5.849 ( 3.038 -7.254 0.000) 7.864 6.177 ( -3.267 4.807 0.000) 5.812 7.042 ( 1.778 -1.296 0.000) 2.201 7.130 ( -1.341 -2.115 0.000) 2.504 7.574 ( -2.767 7.914 0.000) 8.384 7.593 ( 3.562 -1.287 0.000) 3.787 7.715 ( 0.141 -1.812 0.000) 1.817 7.921 ( -2.500 -2.774 0.000) 3.735 8.207 ( -2.787 3.237 0.000) 4.272 8.415 ( 3.220 9.938 0.000) 10.446 8.847 ( 4.654 7.319 0.000) 8.673 9.223 ( 2.379 2.204 0.000) 3.243 9.491 ( 0.642 -1.057 0.000) 1.237 9.851 ( -2.762 0.736 0.000) 2.858 9.911 ( 0.601 0.729 0.000) 0.944 10.158 ( -1.889 -11.493 0.000) 11.647 10.252 ( -1.881 -6.823 0.000) 7.077 11.228 ( -0.172 -4.336 0.000) 4.339 11.843 ( 2.480 2.581 0.000) 3.580 11.920 ( -0.349 -1.250 0.000) 1.298 11.932 ( -0.035 5.327 0.000) 5.327 12.171 ( 2.937 -2.080 0.000) 3.599 12.343 ( -0.128 1.817 0.000) 1.822 12.500 ( -3.246 9.501 0.000) 10.040 12.595 ( 2.644 0.857 0.000) 2.779 12.844 ( 0.140 -0.751 0.000) 0.764 12.925 ( -3.319 -3.906 0.000) 5.126 13.051 ( 6.109 4.506 0.000) 7.591 13.607 ( -4.008 -7.263 0.000) 8.296 14.780 ( 0.463 0.712 0.000) 0.849 14.806 ( 0.387 1.648 0.000) 1.693 15.422 ( -0.806 -3.045 0.000) 3.150 15.594 ( -0.851 -0.559 0.000) 1.018 15.689 ( -0.085 0.252 0.000) 0.266 16.464 ( 0.122 0.236 0.000) 0.266 21.202 ( 0.183 0.322 0.000) 0.370 21.953 ( -4.048 -4.272 0.000) 5.885 22.367 ( -0.238 -0.017 0.000) 0.238 22.391 ( 0.049 -0.243 0.000) 0.248 22.661 ( -0.481 1.535 0.000) 1.608 23.041 ( 0.027 -0.879 0.000) 0.880 23.153 ( 0.258 -0.962 0.000) 0.996 23.206 ( -0.329 0.864 0.000) 0.925 23.906 ( 0.638 -1.727 0.000) 1.841 23.966 ( -0.383 1.043 0.000) 1.111 25.631 ( 0.932 2.785 0.000) 2.937 26.001 ( -0.803 1.179 0.000) 1.426 26.456 ( 2.702 -8.376 0.000) 8.801 26.619 ( 0.120 0.885 0.000) 0.893 26.743 ( 0.632 0.300 0.000) 0.699 27.007 ( -1.341 3.252 0.000) 3.518 28.177 ( -0.704 -0.614 0.000) 0.934 28.380 ( -1.066 -1.603 0.000) 1.925 ======================= Grid point 19 (9/30) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -2.762 -4.784 0.000) 5.524 0.683 ( -3.422 -5.927 0.000) 6.843 0.892 ( 0.625 1.083 0.000) 1.251 0.906 ( 0.446 0.772 0.000) 0.892 0.924 ( -0.183 -0.316 0.000) 0.365 1.019 ( 0.424 0.735 0.000) 0.849 1.161 ( -1.875 -3.247 0.000) 3.749 1.301 ( 2.941 5.093 0.000) 5.881 1.709 ( -4.474 -7.749 0.000) 8.948 1.782 ( -4.558 -7.895 0.000) 9.117 2.038 ( -8.159 -14.132 0.000) 16.318 2.222 ( 10.725 18.577 0.000) 21.451 2.434 ( 5.703 9.878 0.000) 11.407 2.693 ( -2.611 -4.523 0.000) 5.223 3.246 ( -3.683 -6.378 0.000) 7.365 3.349 ( 2.307 3.996 0.000) 4.614 3.572 ( 0.532 0.921 0.000) 1.064 3.585 ( -4.043 -7.002 0.000) 8.086 3.698 ( 4.272 7.399 0.000) 8.543 3.854 ( 5.529 9.577 0.000) 11.059 4.225 ( 0.072 0.125 0.000) 0.145 4.264 ( -2.460 -4.261 0.000) 4.920 4.348 ( -1.587 -2.750 0.000) 3.175 4.583 ( -4.219 -7.308 0.000) 8.438 4.811 ( 1.038 1.798 0.000) 2.076 4.889 ( 0.122 0.211 0.000) 0.243 5.018 ( 3.997 6.923 0.000) 7.994 5.276 ( 2.059 3.566 0.000) 4.118 5.358 ( -1.856 -3.215 0.000) 3.713 5.703 ( -1.975 -3.421 0.000) 3.950 5.748 ( -3.142 -5.442 0.000) 6.284 5.773 ( -2.424 -4.198 0.000) 4.847 6.231 ( 0.427 0.740 0.000) 0.855 7.018 ( 0.817 1.414 0.000) 1.633 7.131 ( -1.928 -3.339 0.000) 3.856 7.547 ( 0.300 0.520 0.000) 0.600 7.654 ( 2.516 4.358 0.000) 5.032 7.703 ( -1.469 -2.545 0.000) 2.938 7.930 ( -1.019 -1.766 0.000) 2.039 8.257 ( 0.093 0.161 0.000) 0.186 8.440 ( 7.985 13.830 0.000) 15.969 8.845 ( 5.738 9.938 0.000) 11.475 9.214 ( 2.674 4.632 0.000) 5.349 9.476 ( -0.367 -0.636 0.000) 0.735 9.890 ( 0.255 0.441 0.000) 0.509 9.909 ( 0.654 1.133 0.000) 1.308 10.098 ( -8.700 -15.069 0.000) 17.400 10.228 ( -5.154 -8.927 0.000) 10.308 11.203 ( -2.398 -4.154 0.000) 4.796 11.833 ( 2.634 4.563 0.000) 5.268 11.915 ( -1.048 -1.815 0.000) 2.096 11.965 ( 2.870 4.971 0.000) 5.740 12.133 ( 0.703 1.218 0.000) 1.406 12.357 ( 1.260 2.183 0.000) 2.521 12.570 ( 1.007 1.744 0.000) 2.014 12.599 ( 3.844 6.658 0.000) 7.688 12.834 ( -0.239 -0.414 0.000) 0.478 12.936 ( -3.272 -5.668 0.000) 6.545 13.007 ( 4.656 8.064 0.000) 9.312 13.605 ( -5.729 -9.922 0.000) 11.457 14.779 ( 0.615 1.065 0.000) 1.230 14.812 ( 1.160 2.010 0.000) 2.321 15.411 ( -2.178 -3.772 0.000) 4.355 15.600 ( -0.814 -1.409 0.000) 1.627 15.692 ( 0.230 0.398 0.000) 0.460 16.464 ( 0.225 0.390 0.000) 0.450 21.202 ( 0.262 0.453 0.000) 0.523 21.972 ( -4.100 -7.101 0.000) 8.200 22.369 ( -0.080 -0.138 0.000) 0.159 22.389 ( -0.147 -0.254 0.000) 0.293 22.677 ( 0.718 1.243 0.000) 1.436 23.035 ( -0.511 -0.884 0.000) 1.021 23.145 ( -0.395 -0.684 0.000) 0.790 23.214 ( 0.310 0.538 0.000) 0.621 23.890 ( -0.619 -1.072 0.000) 1.238 23.975 ( 0.332 0.574 0.000) 0.663 25.637 ( 2.224 3.852 0.000) 4.447 26.027 ( 0.982 1.701 0.000) 1.964 26.366 ( -4.588 -7.947 0.000) 9.177 26.626 ( 0.693 1.200 0.000) 1.385 26.737 ( 0.445 0.771 0.000) 0.890 27.040 ( 1.100 1.905 0.000) 2.200 28.181 ( -0.619 -1.073 0.000) 1.239 28.382 ( -1.359 -2.354 0.000) 2.718 ======================= Grid point 20 (10/30) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( -0.352 0.610 0.000) 0.704 0.625 ( -0.732 1.268 0.000) 1.464 0.905 ( -0.550 0.953 0.000) 1.101 0.909 ( -0.308 0.533 0.000) 0.615 0.926 ( -0.331 0.573 0.000) 0.662 1.055 ( -5.894 10.209 0.000) 11.789 1.121 ( 1.379 -2.389 0.000) 2.758 1.408 ( -3.385 5.863 0.000) 6.770 1.595 ( 2.142 -3.710 0.000) 4.284 1.642 ( 3.343 -5.789 0.000) 6.685 1.891 ( 6.873 -11.904 0.000) 13.746 2.337 ( -14.509 25.130 0.000) 29.017 2.582 ( 1.029 -1.782 0.000) 2.058 2.792 ( 4.482 -7.763 0.000) 8.964 3.054 ( 7.512 -13.012 0.000) 15.025 3.397 ( -2.620 4.539 0.000) 5.241 3.528 ( -2.416 4.184 0.000) 4.831 3.569 ( 0.428 -0.741 0.000) 0.856 3.801 ( -2.333 4.041 0.000) 4.666 3.982 ( -3.452 5.980 0.000) 6.905 4.204 ( 3.482 -6.031 0.000) 6.964 4.235 ( 0.092 -0.160 0.000) 0.184 4.306 ( 3.436 -5.951 0.000) 6.871 4.490 ( 1.993 -3.453 0.000) 3.987 4.837 ( -1.915 3.316 0.000) 3.829 4.849 ( 0.735 -1.273 0.000) 1.470 5.141 ( -2.555 4.426 0.000) 5.111 5.309 ( -1.984 3.436 0.000) 3.968 5.317 ( 1.402 -2.429 0.000) 2.805 5.666 ( -0.387 0.671 0.000) 0.775 5.684 ( 1.446 -2.505 0.000) 2.893 5.732 ( 2.191 -3.794 0.000) 4.381 6.236 ( -0.675 1.169 0.000) 1.350 7.039 ( -0.262 0.455 0.000) 0.525 7.089 ( 0.786 -1.362 0.000) 1.573 7.559 ( 0.816 -1.413 0.000) 1.631 7.653 ( 1.162 -2.012 0.000) 2.323 7.696 ( -1.892 3.278 0.000) 3.785 7.931 ( -0.711 1.232 0.000) 1.423 8.258 ( -0.844 1.462 0.000) 1.688 8.604 ( -3.850 6.668 0.000) 7.700 8.946 ( -0.730 1.265 0.000) 1.461 9.292 ( -2.621 4.540 0.000) 5.243 9.469 ( 0.438 -0.758 0.000) 0.876 9.870 ( 1.858 -3.219 0.000) 3.717 9.921 ( -0.112 0.194 0.000) 0.224 9.944 ( 1.851 -3.207 0.000) 3.703 10.111 ( 3.283 -5.687 0.000) 6.566 11.157 ( 1.121 -1.941 0.000) 2.241 11.883 ( -0.602 1.042 0.000) 1.203 11.894 ( 0.504 -0.873 0.000) 1.008 12.019 ( -1.488 2.578 0.000) 2.977 12.149 ( 0.178 -0.309 0.000) 0.357 12.383 ( -0.880 1.524 0.000) 1.760 12.592 ( 0.381 -0.660 0.000) 0.762 12.672 ( -3.299 5.715 0.000) 6.599 12.825 ( 0.609 -1.055 0.000) 1.219 12.868 ( 0.795 -1.378 0.000) 1.591 13.129 ( -1.561 2.704 0.000) 3.123 13.465 ( 2.960 -5.126 0.000) 5.920 14.791 ( -0.196 0.340 0.000) 0.392 14.836 ( -0.566 0.980 0.000) 1.132 15.367 ( 0.980 -1.697 0.000) 1.960 15.583 ( 0.207 -0.359 0.000) 0.415 15.697 ( -0.160 0.276 0.000) 0.319 16.469 ( -0.102 0.177 0.000) 0.205 21.207 ( -0.077 0.134 0.000) 0.154 21.898 ( 0.727 -1.259 0.000) 1.454 22.368 ( -0.073 0.126 0.000) 0.146 22.385 ( 0.130 -0.225 0.000) 0.260 22.692 ( -0.573 0.992 0.000) 1.145 23.026 ( 0.282 -0.488 0.000) 0.564 23.137 ( 0.248 -0.430 0.000) 0.497 23.220 ( -0.227 0.394 0.000) 0.455 23.878 ( 0.448 -0.776 0.000) 0.896 23.981 ( -0.213 0.369 0.000) 0.426 25.685 ( -1.015 1.757 0.000) 2.029 26.059 ( -2.715 4.703 0.000) 5.431 26.257 ( 5.337 -9.244 0.000) 10.674 26.640 ( -0.410 0.710 0.000) 0.820 26.744 ( 0.046 -0.079 0.000) 0.092 27.059 ( -0.821 1.421 0.000) 1.641 28.170 ( 0.082 -0.142 0.000) 0.164 28.357 ( 0.348 -0.603 0.000) 0.696 ======================= Grid point 73 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 0.000 21.671) 21.671 0.443 ( -0.000 0.000 21.671) 21.671 0.803 ( -0.000 0.000 13.095) 13.095 0.828 ( 0.000 0.000 0.944) 0.944 0.828 ( 0.000 0.000 0.944) 0.944 0.888 ( 0.000 0.000 0.340) 0.340 1.190 ( 0.000 0.000 5.326) 5.326 1.190 ( 0.000 0.000 5.326) 5.326 1.288 ( -0.000 0.000 43.114) 43.114 2.237 ( -0.000 0.000 8.254) 8.254 2.237 ( 0.000 0.000 8.254) 8.254 2.596 ( 0.000 0.000 -15.108) 15.108 2.596 ( 0.000 0.000 -15.108) 15.108 3.182 ( 0.000 0.000 -2.187) 2.187 3.182 ( 0.000 0.000 -2.187) 2.187 3.236 ( 0.000 0.000 8.989) 8.989 3.396 ( 0.000 0.000 -7.457) 7.457 3.648 ( 0.000 0.000 19.383) 19.383 3.648 ( 0.000 0.000 19.383) 19.383 3.728 ( 0.000 0.000 -11.453) 11.453 4.358 ( 0.000 0.000 -5.440) 5.440 4.358 ( 0.000 0.000 -5.440) 5.440 4.451 ( 0.000 -0.000 2.417) 2.417 4.487 ( 0.000 0.000 -0.470) 0.470 4.487 ( 0.000 0.000 -0.470) 0.470 4.818 ( 0.000 0.000 -5.814) 5.814 4.818 ( 0.000 0.000 -5.814) 5.814 5.363 ( 0.000 -0.000 -19.918) 19.918 5.802 ( 0.000 0.000 5.719) 5.719 5.802 ( 0.000 0.000 5.719) 5.719 6.184 ( 0.000 0.000 -3.114) 3.114 6.184 ( 0.000 0.000 -3.114) 3.114 6.475 ( 0.000 0.000 10.337) 10.337 7.255 ( -0.000 0.000 -8.810) 8.810 7.421 ( -0.000 0.000 11.102) 11.102 7.428 ( 0.000 -0.000 -2.916) 2.916 7.428 ( 0.000 0.000 -2.916) 2.916 7.565 ( 0.000 0.000 -0.419) 0.419 7.565 ( 0.000 0.000 -0.419) 0.419 7.933 ( -0.000 -0.000 -3.173) 3.173 8.727 ( 0.000 0.000 4.920) 4.920 9.010 ( 0.000 -0.000 3.822) 3.822 9.010 ( 0.000 0.000 3.822) 3.822 9.099 ( 0.000 0.000 -4.126) 4.126 9.412 ( -0.000 0.000 -5.034) 5.034 9.412 ( 0.000 0.000 -5.034) 5.034 11.012 ( 0.000 0.000 2.435) 2.435 11.155 ( 0.000 0.000 5.066) 5.066 11.155 ( 0.000 -0.000 5.066) 5.066 11.202 ( -0.000 0.000 -2.073) 2.073 11.646 ( 0.000 0.000 -9.073) 9.073 11.646 ( 0.000 0.000 -9.073) 9.073 12.046 ( 0.000 0.000 8.650) 8.650 12.046 ( -0.000 0.000 8.650) 8.650 12.183 ( 0.000 -0.000 3.910) 3.910 12.425 ( 0.000 0.000 -2.777) 2.777 12.425 ( 0.000 0.000 -2.777) 2.777 12.674 ( -0.000 0.000 -10.079) 10.079 13.469 ( 0.000 0.000 11.576) 11.576 14.071 ( 0.000 0.000 -5.032) 5.032 14.698 ( 0.000 0.000 0.014) 0.014 14.703 ( 0.000 0.000 -0.098) 0.098 15.661 ( 0.000 0.000 0.372) 0.372 15.661 ( 0.000 0.000 0.372) 0.372 15.698 ( 0.000 0.000 -0.489) 0.489 15.698 ( 0.000 0.000 -0.489) 0.489 22.423 ( 0.000 0.000 2.345) 2.345 22.423 ( 0.000 0.000 2.345) 2.345 22.579 ( 0.000 0.000 -1.166) 1.166 22.579 ( 0.000 0.000 -1.166) 1.166 23.156 ( 0.000 0.000 -0.329) 0.329 23.156 ( 0.000 0.000 -0.329) 0.329 23.177 ( 0.000 0.000 -0.913) 0.913 23.177 ( 0.000 0.000 -0.913) 0.913 23.929 ( 0.000 0.000 0.383) 0.383 23.960 ( 0.000 0.000 -0.349) 0.349 25.794 ( 0.000 0.000 3.635) 3.635 26.163 ( -0.000 -0.000 -5.134) 5.134 26.557 ( 0.000 -0.000 0.505) 0.505 26.557 ( 0.000 0.000 0.505) 0.505 26.593 ( 0.000 0.000 -0.342) 0.342 26.593 ( 0.000 0.000 -0.342) 0.342 28.349 ( 0.000 0.000 4.132) 4.132 28.645 ( -0.000 0.000 -2.933) 2.933 ======================= Grid point 74 (12/30) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 11.271 6.507 8.752) 15.684 0.697 ( 9.338 5.391 7.537) 13.156 0.813 ( -1.026 -0.592 2.199) 2.497 0.846 ( 1.329 0.767 0.775) 1.719 0.891 ( 8.905 5.141 2.800) 10.657 0.898 ( 0.812 0.469 0.451) 1.040 1.227 ( 2.500 1.443 22.766) 22.948 1.243 ( 4.958 2.862 6.447) 8.621 1.512 ( 14.715 8.496 16.572) 23.735 2.193 ( -3.552 -2.051 10.139) 10.937 2.206 ( -4.500 -2.598 1.633) 5.446 2.349 ( -16.501 -9.527 -5.617) 19.865 2.536 ( -4.459 -2.574 -15.199) 16.047 3.125 ( -3.934 -2.271 -5.872) 7.424 3.130 ( -2.701 -1.560 -0.851) 3.233 3.361 ( 8.169 4.717 6.659) 11.547 3.412 ( 1.537 0.888 -4.894) 5.206 3.595 ( -2.714 -1.567 14.858) 15.185 3.639 ( -1.413 -0.816 17.770) 17.845 3.923 ( 10.953 6.324 -6.456) 14.200 4.243 ( -6.756 -3.901 0.139) 7.803 4.341 ( -0.420 -0.242 -5.424) 5.445 4.441 ( -2.244 -1.295 0.193) 2.598 4.489 ( 0.172 0.099 1.047) 1.065 4.559 ( 4.576 2.642 -1.350) 5.453 4.877 ( 4.105 2.370 -6.581) 8.111 4.890 ( 5.161 2.980 -6.974) 9.174 5.258 ( -9.211 -5.318 -14.682) 18.130 5.584 ( -12.077 -6.973 3.502) 14.378 5.814 ( -0.631 -0.364 0.552) 0.914 6.085 ( -0.510 -0.295 -0.624) 0.859 6.100 ( -5.928 -3.423 -2.763) 7.382 6.903 ( 21.646 12.497 3.940) 25.303 6.928 ( -15.796 -9.120 18.882) 26.253 7.350 ( -19.532 -11.277 21.813) 31.376 7.387 ( -1.817 -1.049 7.296) 7.591 7.438 ( 0.212 0.122 -1.360) 1.382 7.503 ( 2.473 1.428 -1.440) 3.198 7.638 ( 6.537 3.774 1.271) 7.654 7.941 ( 12.013 6.936 -8.737) 16.393 8.116 ( -2.683 -1.549 0.489) 3.137 8.770 ( -18.895 -10.909 -7.625) 23.112 9.047 ( 2.528 1.460 4.649) 5.490 9.402 ( 1.350 0.780 -5.853) 6.057 9.625 ( 10.231 5.907 -1.872) 11.961 9.828 ( 12.725 7.347 -10.284) 17.935 10.826 ( -10.541 -6.086 2.080) 12.348 10.973 ( -13.208 -7.626 -1.425) 15.318 11.290 ( 6.317 3.647 4.334) 8.484 11.362 ( 10.846 6.262 -6.170) 13.961 11.658 ( 0.714 0.412 -7.170) 7.217 11.778 ( 3.990 2.304 -11.411) 12.306 12.017 ( -0.721 -0.416 3.896) 3.984 12.250 ( 4.243 2.450 5.805) 7.596 12.329 ( 11.918 6.881 -1.571) 13.851 12.377 ( -0.532 -0.307 -4.017) 4.064 12.511 ( 6.777 3.913 -1.032) 7.893 12.716 ( 2.494 1.440 -8.380) 8.862 13.415 ( -4.137 -2.389 11.498) 12.451 14.020 ( -4.263 -2.461 -5.091) 7.081 14.707 ( 0.761 0.439 0.019) 0.879 14.712 ( 0.772 0.446 -0.089) 0.896 15.645 ( -1.906 -1.100 0.703) 2.310 15.656 ( -0.613 -0.354 0.060) 0.710 15.695 ( 0.386 0.223 0.288) 0.531 15.999 ( 15.518 8.959 -19.139) 26.218 21.978 ( -31.036 -17.918 37.112) 51.590 22.414 ( -0.891 -0.514 1.818) 2.089 22.424 ( 0.079 0.046 2.513) 2.515 22.577 ( -0.460 -0.266 -0.969) 1.105 22.926 ( -16.472 -9.510 -0.431) 19.025 23.053 ( -2.452 -1.415 -5.010) 5.754 23.154 ( -0.846 -0.489 -1.296) 1.623 23.175 ( -0.106 -0.061 -1.214) 1.221 23.933 ( 0.251 0.145 0.366) 0.467 23.958 ( -0.261 -0.151 -0.180) 0.351 25.771 ( -10.649 -6.148 16.350) 20.458 25.875 ( 5.067 2.926 2.447) 6.343 26.559 ( 0.036 0.021 0.388) 0.391 26.579 ( 1.350 0.779 0.972) 1.837 26.609 ( 1.711 0.988 -0.372) 2.010 26.822 ( 6.002 3.465 -6.591) 9.564 28.312 ( -2.060 -1.189 3.060) 3.876 28.596 ( -3.769 -2.176 -2.965) 5.266 ======================= Grid point 75 (13/30) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -3.512 -2.027 4.221) 5.853 0.806 ( -0.153 -0.088 1.916) 1.924 0.818 ( 3.288 1.898 0.137) 3.799 0.878 ( 1.323 0.764 -0.063) 1.529 0.919 ( 0.721 0.416 0.812) 1.164 1.105 ( 6.079 3.510 3.153) 7.695 1.281 ( 1.914 1.105 18.775) 18.905 1.418 ( 7.570 4.370 6.555) 10.926 1.768 ( -23.117 -13.347 -8.910) 28.141 1.934 ( 12.639 7.297 5.637) 15.645 2.151 ( 7.762 4.481 15.247) 17.686 2.201 ( -2.202 -1.271 15.490) 15.697 2.406 ( -6.166 -3.560 -10.052) 12.318 3.017 ( -5.434 -3.137 -3.548) 7.208 3.074 ( -1.619 -0.935 -5.063) 5.397 3.429 ( -2.368 -1.367 0.888) 2.875 3.518 ( -0.103 -0.060 7.485) 7.486 3.538 ( 0.543 0.313 3.385) 3.442 3.624 ( 4.297 2.481 13.238) 14.137 4.066 ( -7.948 -4.589 5.020) 10.461 4.104 ( 3.408 1.968 -9.690) 10.458 4.379 ( 1.838 1.061 -2.787) 3.504 4.415 ( 0.653 0.377 1.189) 1.408 4.533 ( 5.821 3.361 3.940) 7.791 4.629 ( 1.304 0.753 -1.784) 2.334 4.975 ( -8.546 -4.934 -5.593) 11.342 4.976 ( 3.608 2.083 -5.259) 6.710 5.031 ( 2.466 1.424 -5.993) 6.635 5.395 ( -4.753 -2.744 -5.416) 7.710 5.709 ( -7.487 -4.322 -7.932) 11.733 6.002 ( -1.645 -0.950 3.501) 3.983 6.101 ( 0.911 0.526 1.067) 1.499 6.591 ( -13.477 -7.781 34.128) 37.509 7.085 ( -4.397 -2.538 -0.195) 5.081 7.251 ( 4.710 2.719 -1.811) 5.732 7.358 ( 1.121 0.647 4.176) 4.372 7.458 ( 2.067 1.194 0.292) 2.405 7.572 ( 3.259 1.881 -3.255) 4.975 7.895 ( 13.377 7.723 -0.121) 15.447 8.083 ( 0.344 0.199 -5.839) 5.853 8.307 ( 14.814 8.553 -6.120) 18.168 8.336 ( -15.389 -8.885 -7.621) 19.335 9.126 ( 3.808 2.199 5.205) 6.814 9.437 ( 1.586 0.916 -4.285) 4.660 9.813 ( 5.634 3.253 0.365) 6.516 9.937 ( 0.133 0.077 0.374) 0.405 10.573 ( -10.374 -5.990 0.461) 11.988 10.645 ( -13.988 -8.076 -1.448) 16.217 11.378 ( 0.181 0.104 3.112) 3.119 11.580 ( 7.258 4.190 -7.476) 11.230 11.698 ( 3.694 2.133 -1.639) 4.570 11.851 ( 2.755 1.591 -7.553) 8.196 12.047 ( 2.844 1.642 -1.994) 3.842 12.311 ( -0.792 -0.457 -4.039) 4.141 12.347 ( 3.506 2.024 6.207) 7.411 12.560 ( 5.189 2.996 3.566) 6.972 12.717 ( 9.960 5.750 0.745) 11.525 12.760 ( 1.059 0.611 -6.151) 6.272 13.291 ( -5.962 -3.442 10.598) 12.638 13.877 ( -7.551 -4.359 -5.181) 10.142 14.733 ( 1.348 0.778 0.039) 1.557 14.739 ( 1.484 0.857 -0.101) 1.717 15.574 ( -3.736 -2.157 0.917) 4.411 15.631 ( -1.481 -0.855 -0.679) 1.840 15.716 ( 1.077 0.622 2.725) 2.996 16.249 ( 6.318 3.647 -15.946) 17.536 21.506 ( -10.915 -6.302 25.619) 28.552 22.324 ( -10.707 -6.182 -4.262) 13.077 22.426 ( 0.082 0.047 2.886) 2.888 22.484 ( -5.796 -3.346 4.799) 8.235 22.647 ( -2.388 -1.379 -0.196) 2.765 23.026 ( -0.436 -0.252 -6.523) 6.543 23.131 ( -0.973 -0.562 -2.142) 2.419 23.172 ( -0.109 -0.063 -1.749) 1.754 23.938 ( 0.169 0.097 0.239) 0.309 23.949 ( -0.393 -0.227 0.010) 0.453 25.656 ( -1.235 -0.713 10.896) 10.989 25.965 ( 2.082 1.202 0.279) 2.420 26.556 ( -0.328 -0.189 0.203) 0.429 26.600 ( 0.644 0.372 -0.057) 0.746 26.675 ( 3.008 1.737 0.720) 3.548 26.906 ( 2.010 1.161 -3.427) 4.140 28.261 ( -2.187 -1.263 2.036) 3.244 28.490 ( -4.655 -2.688 -2.689) 6.010 ======================= Grid point 76 (14/30) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -4.160 -2.402 9.774) 10.891 0.790 ( -0.883 -0.510 1.349) 1.691 0.823 ( -2.062 -1.190 -0.824) 2.519 0.907 ( -0.113 -0.065 1.164) 1.171 0.916 ( -0.548 -0.316 0.046) 0.634 1.168 ( 0.282 0.163 -3.670) 3.685 1.198 ( -16.422 -9.481 6.101) 19.920 1.336 ( 2.356 1.360 17.991) 18.196 1.643 ( 5.067 2.925 11.173) 12.612 1.953 ( -1.724 -0.995 22.735) 22.822 2.152 ( -1.929 -1.114 15.711) 15.868 2.263 ( -4.862 -2.807 -1.078) 5.716 2.643 ( 22.231 12.835 -0.848) 25.684 2.851 ( -7.705 -4.449 4.642) 10.035 3.060 ( 0.281 0.162 -8.890) 8.896 3.372 ( -0.529 -0.305 -7.997) 8.020 3.435 ( -3.858 -2.228 7.248) 8.507 3.602 ( 2.971 1.715 -2.792) 4.423 3.706 ( -2.513 -1.451 0.347) 2.922 3.898 ( -3.924 -2.266 11.386) 12.254 4.148 ( 1.307 0.755 -7.967) 8.108 4.381 ( -0.238 -0.137 -3.006) 3.019 4.473 ( 3.295 1.902 -1.674) 4.157 4.641 ( 0.509 0.294 1.066) 1.217 4.681 ( -0.733 -0.423 -2.179) 2.338 4.814 ( 1.486 0.858 2.415) 2.963 5.026 ( 0.426 0.246 -0.307) 0.579 5.120 ( 2.796 1.615 -4.545) 5.575 5.319 ( -2.043 -1.179 -7.727) 8.079 5.545 ( -5.130 -2.962 -8.991) 10.767 5.987 ( -0.111 -0.064 6.941) 6.943 6.114 ( 0.155 0.089 3.483) 3.488 6.309 ( -9.370 -5.410 28.889) 30.849 7.045 ( -0.229 -0.132 -2.721) 2.734 7.228 ( -2.611 -1.508 4.264) 5.223 7.412 ( 1.870 1.080 -10.826) 11.040 7.527 ( 2.746 1.585 4.507) 5.510 7.645 ( 2.529 1.460 -4.706) 5.538 7.904 ( -9.373 -5.412 -13.988) 17.686 8.085 ( -0.082 -0.047 -6.315) 6.316 8.336 ( 10.603 6.122 5.885) 13.585 8.631 ( 11.470 6.622 -5.874) 14.488 9.215 ( 3.408 1.968 4.176) 5.738 9.472 ( 1.214 0.701 -2.599) 2.953 9.899 ( -2.851 -1.646 2.652) 4.227 9.902 ( 2.089 1.206 1.067) 2.637 10.348 ( -9.857 -5.691 0.197) 11.383 10.356 ( -7.274 -4.200 -0.832) 8.441 11.330 ( -2.734 -1.579 3.129) 4.445 11.692 ( 2.283 1.318 -9.709) 10.060 11.820 ( 5.231 3.020 1.882) 6.327 11.918 ( 2.794 1.613 -3.358) 4.657 12.116 ( 2.340 1.351 -4.766) 5.478 12.338 ( 2.590 1.495 -2.779) 4.082 12.405 ( 1.355 0.782 5.666) 5.878 12.628 ( 0.757 0.437 0.969) 1.305 12.775 ( 0.652 0.376 0.357) 0.833 12.956 ( 9.526 5.500 0.742) 11.024 13.152 ( -5.215 -3.011 9.898) 11.586 13.681 ( -8.261 -4.769 -5.164) 10.847 14.766 ( 1.210 0.698 0.078) 1.399 14.777 ( 1.467 0.847 -0.178) 1.704 15.488 ( -3.082 -1.779 1.270) 3.779 15.592 ( -1.562 -0.902 -1.364) 2.262 15.737 ( 0.649 0.375 4.976) 5.033 16.343 ( 2.187 1.263 -10.754) 11.047 21.355 ( -3.172 -1.831 14.331) 14.792 22.024 ( -10.197 -5.887 -4.264) 12.523 22.428 ( 0.036 0.021 3.234) 3.234 22.433 ( -0.669 -0.386 5.932) 5.982 22.638 ( 0.229 0.132 -0.465) 0.535 23.021 ( -0.054 -0.031 -5.202) 5.203 23.112 ( -0.584 -0.337 -3.218) 3.288 23.170 ( -0.056 -0.032 -2.174) 2.175 23.941 ( -0.278 -0.161 0.070) 0.329 23.941 ( 0.075 0.043 0.037) 0.094 25.660 ( 0.883 0.510 6.691) 6.768 25.984 ( 0.015 0.009 -0.872) 0.872 26.544 ( -0.574 -0.331 0.022) 0.663 26.613 ( 0.437 0.252 -0.772) 0.922 26.725 ( 1.142 0.659 0.371) 1.369 26.934 ( 0.533 0.308 -2.722) 2.791 28.215 ( -1.545 -0.892 2.063) 2.728 28.397 ( -2.856 -1.649 -2.009) 3.861 ======================= Grid point 77 (15/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 0.000 13.006) 13.006 0.761 ( 0.000 0.000 12.831) 12.831 0.778 ( 0.000 0.000 1.659) 1.659 0.867 ( 0.000 0.000 1.364) 1.364 0.927 ( 0.000 0.000 0.106) 0.106 1.021 ( 0.000 0.000 9.073) 9.073 1.166 ( 0.000 0.000 -4.019) 4.019 1.367 ( 0.000 0.000 12.545) 12.545 1.709 ( 0.000 0.000 14.186) 14.186 1.933 ( 0.000 0.000 29.626) 29.626 2.124 ( 0.000 0.000 15.107) 15.107 2.201 ( 0.000 0.000 2.866) 2.866 2.742 ( 0.000 0.000 5.599) 5.599 2.969 ( 0.000 0.000 -1.519) 1.519 3.071 ( 0.000 0.000 -9.402) 9.402 3.377 ( 0.000 0.000 -11.757) 11.757 3.396 ( 0.000 0.000 -0.337) 0.337 3.575 ( 0.000 0.000 0.464) 0.464 3.641 ( 0.000 0.000 -4.604) 4.604 3.881 ( 0.000 0.000 11.370) 11.370 4.167 ( 0.000 0.000 -5.479) 5.479 4.387 ( 0.000 0.000 -6.013) 6.013 4.514 ( 0.000 0.000 -7.105) 7.105 4.609 ( 0.000 0.000 -1.532) 1.532 4.661 ( 0.000 0.000 5.284) 5.284 4.890 ( 0.000 0.000 1.409) 1.409 5.019 ( 0.000 0.000 3.472) 3.472 5.152 ( 0.000 0.000 -1.496) 1.496 5.294 ( 0.000 0.000 -8.768) 8.768 5.485 ( 0.000 0.000 -7.855) 7.855 5.987 ( 0.000 0.000 8.819) 8.819 6.114 ( 0.000 0.000 4.652) 4.652 6.190 ( 0.000 0.000 25.131) 25.131 7.045 ( 0.000 0.000 -3.022) 3.022 7.191 ( 0.000 0.000 5.306) 5.306 7.439 ( 0.000 0.000 -14.102) 14.102 7.562 ( 0.000 0.000 4.114) 4.114 7.677 ( 0.000 0.000 -5.262) 5.262 7.775 ( 0.000 0.000 -13.055) 13.055 8.083 ( 0.000 0.000 -6.507) 6.507 8.479 ( 0.000 0.000 6.612) 6.612 8.784 ( 0.000 0.000 -6.011) 6.011 9.263 ( 0.000 0.000 2.738) 2.738 9.487 ( 0.000 0.000 -1.819) 1.819 9.848 ( 0.000 0.000 2.733) 2.733 9.924 ( 0.000 0.000 0.853) 0.853 10.227 ( 0.000 0.000 1.536) 1.536 10.263 ( 0.000 0.000 -0.992) 0.992 11.293 ( 0.000 0.000 3.676) 3.676 11.713 ( 0.000 0.000 -10.544) 10.544 11.891 ( 0.000 0.000 2.881) 2.881 11.957 ( 0.000 0.000 -1.951) 1.951 12.144 ( 0.000 0.000 -5.516) 5.516 12.383 ( 0.000 0.000 -0.724) 0.724 12.419 ( 0.000 0.000 5.257) 5.257 12.623 ( 0.000 0.000 -6.025) 6.025 12.790 ( 0.000 0.000 7.213) 7.213 13.081 ( 0.000 0.000 9.261) 9.261 13.097 ( 0.000 0.000 0.592) 0.592 13.555 ( 0.000 0.000 -5.298) 5.298 14.782 ( 0.000 0.000 0.104) 0.104 14.797 ( 0.000 0.000 -0.241) 0.241 15.448 ( 0.000 0.000 1.429) 1.429 15.571 ( 0.000 0.000 -1.624) 1.624 15.745 ( 0.000 0.000 5.888) 5.888 16.368 ( 0.000 0.000 -9.190) 9.190 21.321 ( 0.000 0.000 11.034) 11.034 21.900 ( 0.000 0.000 -3.722) 3.722 22.426 ( 0.000 0.000 5.930) 5.930 22.428 ( 0.000 0.000 3.370) 3.370 22.642 ( 0.000 0.000 -0.469) 0.469 23.021 ( 0.000 0.000 -4.396) 4.396 23.105 ( 0.000 0.000 -3.755) 3.755 23.169 ( 0.000 0.000 -2.319) 2.319 23.938 ( 0.000 0.000 0.067) 0.067 23.942 ( 0.000 0.000 -0.064) 0.064 25.674 ( 0.000 0.000 5.087) 5.087 25.982 ( 0.000 0.000 -1.150) 1.150 26.536 ( 0.000 0.000 -0.023) 0.023 26.619 ( 0.000 0.000 -1.104) 1.104 26.736 ( 0.000 0.000 0.076) 0.076 26.939 ( 0.000 0.000 -2.580) 2.580 28.196 ( 0.000 0.000 2.183) 2.183 28.362 ( 0.000 0.000 -1.635) 1.635 ======================= Grid point 83 (16/30) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -1.049 -1.818 2.327) 3.134 0.799 ( 1.772 3.068 3.351) 4.876 0.821 ( 1.600 2.772 0.685) 3.273 0.870 ( 0.770 1.333 0.520) 1.625 0.912 ( 0.500 0.866 0.716) 1.230 1.049 ( 4.111 7.120 3.892) 9.096 1.255 ( 0.578 1.000 15.226) 15.270 1.436 ( 8.720 15.104 6.190) 18.507 1.785 ( 9.944 17.223 10.870) 22.664 1.932 ( -12.008 -20.799 -8.394) 25.441 2.158 ( -2.940 -5.093 10.144) 11.726 2.190 ( -0.953 -1.650 15.253) 15.372 2.422 ( -4.606 -7.977 -11.605) 14.816 2.998 ( -3.522 -6.100 -5.877) 9.173 3.159 ( -0.149 -0.258 -4.239) 4.249 3.446 ( 2.353 4.076 7.109) 8.525 3.479 ( 2.417 4.187 -3.062) 5.723 3.541 ( -2.177 -3.772 12.379) 13.123 3.614 ( 0.074 0.128 14.076) 14.077 4.074 ( 1.202 2.082 -5.647) 6.137 4.111 ( -2.880 -4.989 1.786) 6.031 4.363 ( 1.100 1.906 -3.746) 4.344 4.419 ( -1.151 -1.993 0.665) 2.396 4.498 ( 2.676 4.634 3.137) 6.203 4.626 ( 1.666 2.886 -1.283) 3.571 4.959 ( 1.940 3.361 -6.327) 7.422 4.975 ( 3.130 5.421 -7.798) 10.000 5.062 ( -6.575 -11.388 -5.790) 14.368 5.431 ( -3.533 -6.120 -3.840) 8.043 5.761 ( -3.372 -5.840 -6.314) 9.238 5.949 ( -3.156 -5.466 2.594) 6.823 6.149 ( 1.489 2.579 -0.437) 3.010 6.683 ( -7.692 -13.323 33.994) 37.313 7.060 ( -2.940 -5.092 3.985) 7.103 7.277 ( 6.206 10.749 -3.174) 12.812 7.361 ( -0.527 -0.912 7.423) 7.497 7.448 ( 0.528 0.915 -1.422) 1.771 7.554 ( 1.882 3.260 -2.370) 4.448 7.793 ( 6.880 11.917 0.783) 13.783 8.074 ( -0.302 -0.524 -5.978) 6.009 8.214 ( 8.337 14.440 -5.884) 17.681 8.454 ( -9.233 -15.992 -8.242) 20.222 9.101 ( 2.012 3.485 5.124) 6.516 9.424 ( 0.756 1.309 -4.734) 4.970 9.775 ( 3.980 6.894 -0.055) 7.960 9.933 ( 1.091 1.890 -1.303) 2.541 10.638 ( -6.333 -10.969 0.881) 12.697 10.731 ( -8.409 -14.565 -1.654) 16.900 11.364 ( 0.796 1.379 3.046) 3.437 11.524 ( 4.799 8.312 -5.806) 11.218 11.690 ( 1.891 3.275 -4.079) 5.562 11.834 ( 1.605 2.780 -8.753) 9.323 12.024 ( 0.880 1.524 -0.185) 1.770 12.295 ( 0.336 0.582 1.234) 1.405 12.367 ( 1.899 3.290 0.691) 3.861 12.517 ( 3.923 6.794 1.929) 8.079 12.644 ( 4.838 8.379 0.597) 9.694 12.754 ( 1.055 1.828 -6.767) 7.088 13.328 ( -3.306 -5.727 10.825) 12.685 13.922 ( -4.008 -6.941 -5.167) 9.537 14.725 ( 0.711 1.232 0.038) 1.423 14.731 ( 0.808 1.400 -0.103) 1.619 15.592 ( -2.049 -3.549 0.651) 4.150 15.652 ( -0.714 -1.237 -0.657) 1.572 15.702 ( 0.629 1.089 2.344) 2.660 16.203 ( 4.763 8.249 -17.717) 20.115 21.587 ( -8.596 -14.889 29.989) 34.567 22.376 ( -3.059 -5.299 -1.762) 6.367 22.424 ( -0.038 -0.065 2.800) 2.801 22.531 ( -3.934 -6.815 1.925) 8.101 22.676 ( -4.223 -7.315 -0.045) 8.447 23.031 ( -0.365 -0.633 -6.607) 6.648 23.133 ( -0.787 -1.363 -1.899) 2.466 23.175 ( 0.046 0.079 -1.590) 1.593 23.934 ( -0.144 -0.249 0.388) 0.483 23.954 ( -0.018 -0.032 -0.081) 0.089 25.665 ( -1.517 -2.628 12.554) 12.916 25.955 ( 1.956 3.388 0.761) 3.986 26.559 ( -0.489 -0.847 -0.009) 0.978 26.585 ( 0.102 0.176 0.327) 0.385 26.651 ( 1.754 3.038 0.764) 3.591 26.900 ( 1.961 3.396 -3.983) 5.589 28.275 ( -1.254 -2.172 2.152) 3.305 28.520 ( -2.747 -4.758 -2.817) 6.175 ======================= Grid point 84 (17/30) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -3.172 -4.010 7.043) 8.703 0.796 ( -0.997 -1.180 1.277) 2.004 0.865 ( -0.899 1.836 -1.049) 2.298 0.898 ( 1.002 0.911 0.338) 1.396 0.922 ( -0.150 -0.237 0.650) 0.708 1.137 ( 1.847 -0.542 0.323) 1.952 1.246 ( -0.761 -4.247 10.472) 11.326 1.509 ( -15.108 -4.151 6.889) 17.116 1.734 ( 0.958 18.431 5.352) 19.217 2.000 ( -3.379 1.844 15.434) 15.907 2.121 ( 2.291 -5.177 13.802) 14.918 2.237 ( -2.442 -10.702 -2.997) 11.378 2.334 ( 19.629 7.603 5.637) 21.792 2.848 ( -4.177 -9.706 -1.241) 10.639 3.160 ( -2.267 5.685 -6.075) 8.623 3.415 ( -3.500 -1.963 3.777) 5.511 3.474 ( -1.771 -0.297 1.175) 2.146 3.620 ( 1.043 6.375 -0.425) 6.474 3.666 ( 4.079 1.865 6.395) 7.811 3.909 ( -4.152 -9.550 7.404) 12.778 4.147 ( 0.943 1.405 -7.768) 7.950 4.355 ( -0.653 -3.741 -0.452) 3.825 4.404 ( 2.506 -0.816 0.897) 2.784 4.619 ( 0.898 0.905 -2.754) 3.035 4.732 ( 3.634 10.772 2.815) 11.712 4.839 ( -4.277 -5.211 -1.305) 6.867 5.017 ( 0.599 0.637 -2.012) 2.194 5.090 ( 3.369 3.651 -7.946) 9.371 5.334 ( -2.357 -3.306 -6.953) 8.052 5.600 ( -5.556 -5.814 -10.312) 13.077 5.891 ( 1.827 -5.508 7.004) 9.096 6.185 ( -1.049 3.670 2.189) 4.400 6.404 ( -9.096 -9.741 30.489) 33.274 7.015 ( 1.287 -1.092 0.084) 1.690 7.293 ( -3.574 -0.789 7.105) 7.992 7.422 ( 0.376 2.803 -10.328) 10.708 7.513 ( 2.313 4.824 1.456) 5.544 7.624 ( 2.076 2.723 -4.428) 5.598 7.955 ( -6.028 -9.969 -11.334) 16.254 8.054 ( 5.478 4.364 -7.113) 9.982 8.290 ( 3.309 6.895 2.171) 7.950 8.553 ( 9.864 14.421 -4.491) 18.040 9.176 ( 2.730 2.166 4.502) 5.693 9.454 ( 1.314 0.811 -2.987) 3.362 9.882 ( 2.271 2.913 1.087) 3.850 9.929 ( -1.459 -0.733 2.276) 2.801 10.407 ( -7.417 -10.625 -0.769) 12.980 10.419 ( -8.743 -12.423 -0.328) 15.195 11.328 ( -1.652 -4.445 2.595) 5.406 11.682 ( 3.599 5.633 -6.680) 9.450 11.780 ( 3.025 4.111 -1.916) 5.452 11.895 ( 2.358 2.903 -3.693) 5.256 12.076 ( 2.770 1.591 -2.632) 4.139 12.322 ( 1.598 2.158 -1.334) 2.998 12.446 ( 0.178 6.367 2.158) 6.725 12.613 ( 2.140 1.947 4.219) 5.116 12.763 ( 0.743 0.098 -2.785) 2.884 12.856 ( 7.795 6.979 0.562) 10.478 13.197 ( -4.416 -5.303 10.058) 12.198 13.746 ( -6.528 -8.217 -5.169) 11.698 14.755 ( 1.067 1.292 0.100) 1.678 14.767 ( 1.253 1.823 -0.184) 2.220 15.508 ( -2.700 -3.979 1.064) 4.925 15.612 ( -1.765 -1.432 -1.473) 2.708 15.730 ( 0.940 1.027 4.555) 4.763 16.321 ( 2.523 2.974 -12.004) 12.622 21.388 ( -3.803 -4.444 17.230) 18.196 22.125 ( -9.914 -11.130 -4.763) 15.648 22.421 ( 0.026 -0.466 3.535) 3.565 22.448 ( -0.966 -0.502 5.769) 5.870 22.643 ( 0.032 0.733 -0.837) 1.113 23.023 ( -0.209 -0.075 -5.611) 5.615 23.105 ( -0.365 -1.705 -2.899) 3.383 23.178 ( -0.124 0.539 -2.083) 2.155 23.923 ( -0.066 -1.180 0.546) 1.302 23.958 ( -0.072 0.671 -0.228) 0.712 25.657 ( 0.771 1.214 8.355) 8.477 25.994 ( -0.044 1.302 -0.572) 1.423 26.513 ( -0.498 -5.092 0.086) 5.117 26.602 ( 0.732 0.838 -0.663) 1.296 26.707 ( 1.542 1.142 0.703) 2.043 26.954 ( 0.378 2.937 -3.179) 4.344 28.230 ( -1.443 -1.609 1.980) 2.931 28.424 ( -2.810 -3.355 -2.245) 4.918 ======================= Grid point 85 (18/30) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -1.844 -2.037 11.266) 11.596 0.752 ( -1.318 -2.070 5.118) 5.676 0.854 ( -1.927 2.497 -0.381) 3.177 0.894 ( -1.714 -0.019 0.479) 1.780 0.923 ( 0.604 0.323 0.977) 1.194 1.105 ( -5.969 1.940 14.450) 15.755 1.144 ( -0.626 -2.253 -2.489) 3.415 1.398 ( -2.545 5.033 11.859) 13.131 1.825 ( -4.425 7.098 10.874) 13.719 1.987 ( -2.632 7.569 21.328) 22.784 2.059 ( 0.521 -7.799 17.597) 19.255 2.138 ( 2.091 -6.775 2.677) 7.579 2.668 ( 0.930 -7.382 0.971) 7.504 2.823 ( 16.830 2.799 -0.502) 17.069 3.186 ( -3.721 8.344 -7.103) 11.572 3.361 ( 0.798 -3.013 2.585) 4.049 3.429 ( -2.289 -2.082 -6.714) 7.393 3.534 ( -7.721 -3.970 -2.398) 9.007 3.758 ( -0.326 7.345 -3.320) 8.067 3.847 ( 1.242 -1.098 9.379) 9.524 4.181 ( 1.121 1.451 -4.266) 4.644 4.302 ( 1.238 -6.495 -3.545) 7.502 4.468 ( 4.195 -2.148 -1.810) 5.049 4.600 ( 1.392 -4.349 2.563) 5.236 4.707 ( -4.886 3.697 -2.554) 6.638 4.918 ( 0.197 4.477 2.696) 5.230 5.029 ( 0.835 2.196 1.588) 2.836 5.162 ( 0.782 2.588 -5.045) 5.723 5.275 ( -0.232 -3.181 -8.211) 8.809 5.492 ( -1.762 -2.153 -9.460) 9.861 5.878 ( 3.141 -5.981 8.725) 11.035 6.178 ( -2.231 -1.355 19.223) 19.399 6.222 ( -3.559 0.566 10.557) 11.155 7.044 ( 0.646 1.680 0.871) 1.999 7.219 ( -2.774 -0.777 6.799) 7.384 7.450 ( 0.605 1.131 -12.398) 12.464 7.572 ( -0.022 2.802 0.546) 2.855 7.651 ( 0.353 -2.508 -6.421) 6.903 7.797 ( -2.368 -1.728 -11.813) 12.172 8.092 ( -0.536 0.864 -9.606) 9.660 8.498 ( 3.514 8.659 5.533) 10.860 8.819 ( 3.132 11.048 -3.355) 11.963 9.230 ( 2.265 -0.852 2.130) 3.224 9.479 ( 0.808 -0.014 -1.537) 1.737 9.876 ( -2.659 -0.184 2.096) 3.390 9.925 ( 0.225 0.809 1.227) 1.487 10.181 ( -1.400 -9.926 1.795) 10.183 10.239 ( -1.821 -6.988 -1.076) 7.301 11.262 ( 0.093 -4.123 3.540) 5.435 11.736 ( -0.599 1.945 -10.920) 11.108 11.876 ( 2.608 2.454 1.914) 4.060 11.959 ( 0.993 1.966 -0.636) 2.292 12.133 ( 1.358 1.160 -3.436) 3.872 12.377 ( 1.111 2.215 1.719) 3.016 12.493 ( -2.143 6.207 -0.916) 6.630 12.637 ( -0.766 0.891 -2.819) 3.054 12.769 ( 1.078 -1.233 5.671) 5.903 13.057 ( 5.836 3.774 1.316) 7.073 13.091 ( -1.819 -2.034 8.535) 8.960 13.554 ( -4.137 -7.327 -5.171) 9.876 14.781 ( 0.447 0.797 0.184) 0.932 14.803 ( 0.386 1.556 -0.307) 1.632 15.436 ( -0.716 -3.017 1.385) 3.396 15.574 ( -0.772 -0.979 -1.963) 2.326 15.749 ( 0.083 0.804 6.018) 6.072 16.368 ( 0.615 1.104 -9.144) 9.231 21.324 ( -0.896 -1.081 11.282) 11.369 21.916 ( -3.810 -4.110 -3.876) 6.814 22.418 ( 0.147 -0.447 4.243) 4.269 22.437 ( -0.365 0.283 5.229) 5.249 22.653 ( -0.304 1.182 -0.965) 1.555 23.021 ( -0.051 0.043 -4.221) 4.222 23.088 ( 0.456 -1.704 -3.814) 4.202 23.181 ( -0.380 0.839 -2.360) 2.534 23.913 ( 0.480 -1.413 0.652) 1.628 23.962 ( -0.367 0.886 -0.433) 1.052 25.691 ( 0.072 2.513 5.700) 6.230 25.995 ( -0.884 1.248 -0.909) 1.779 26.459 ( 2.597 -8.002 0.354) 8.420 26.620 ( 0.010 1.116 -1.390) 1.783 26.726 ( 0.635 -0.589 0.107) 0.873 26.976 ( -1.141 2.915 -3.099) 4.405 28.199 ( -0.627 -0.594 2.118) 2.287 28.364 ( -0.951 -1.409 -1.638) 2.361 ======================= Grid point 92 (19/30) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -1.694 -2.934 10.146) 10.697 0.755 ( -1.353 -2.344 4.429) 5.190 0.885 ( 0.025 0.043 -2.061) 2.061 0.907 ( -0.075 -0.130 -1.481) 1.489 0.917 ( 0.008 0.013 1.838) 1.838 1.108 ( -0.931 -1.612 -2.054) 2.772 1.194 ( 1.077 1.865 13.796) 13.963 1.512 ( 1.450 2.512 14.123) 14.418 1.930 ( -1.942 -3.364 18.037) 18.451 1.949 ( -6.448 -11.168 5.345) 13.959 1.980 ( -2.484 -4.303 7.982) 9.402 2.271 ( 8.601 14.898 4.627) 17.814 2.497 ( 6.723 11.645 6.608) 14.982 2.672 ( -3.702 -6.412 0.499) 7.421 3.271 ( 2.013 3.486 -5.796) 7.057 3.334 ( -3.663 -6.345 5.102) 8.928 3.436 ( -2.251 -3.900 -8.893) 9.968 3.632 ( -3.729 -6.459 -0.915) 7.514 3.784 ( 4.788 8.293 -0.201) 9.578 3.834 ( 2.740 4.746 6.979) 8.874 4.160 ( 0.224 0.388 -6.274) 6.290 4.256 ( -2.834 -4.908 1.179) 5.789 4.406 ( 0.497 0.861 2.318) 2.522 4.559 ( -3.020 -5.231 -0.561) 6.066 4.785 ( 0.493 0.854 -2.703) 2.877 4.945 ( 0.774 1.340 4.265) 4.537 5.028 ( 3.217 5.572 0.506) 6.454 5.167 ( 1.972 3.415 -9.499) 10.285 5.259 ( -2.071 -3.587 -7.592) 8.648 5.497 ( -2.171 -3.761 -11.064) 11.885 5.816 ( -1.132 -1.960 9.505) 9.771 6.188 ( -3.057 -5.295 23.376) 24.162 6.260 ( -0.739 -1.280 5.794) 5.979 7.050 ( 2.044 3.541 3.821) 5.596 7.245 ( -2.035 -3.525 9.462) 10.301 7.443 ( 0.176 0.306 -8.891) 8.898 7.596 ( 1.299 2.249 -5.250) 5.858 7.633 ( -1.828 -3.167 -6.946) 7.850 7.809 ( -0.587 -1.016 -11.559) 11.618 8.107 ( 0.449 0.777 -12.401) 12.433 8.513 ( 6.830 11.831 5.031) 14.558 8.857 ( 7.926 13.729 -0.869) 15.877 9.201 ( 0.191 0.331 1.107) 1.171 9.469 ( 0.218 0.378 -1.348) 1.417 9.911 ( -0.677 -1.173 1.528) 2.042 9.926 ( 0.693 1.200 1.680) 2.178 10.128 ( -7.043 -12.199 2.352) 14.281 10.212 ( -5.285 -9.154 -1.351) 10.657 11.236 ( -2.143 -3.712 3.484) 5.523 11.753 ( 0.331 0.573 -11.509) 11.528 11.864 ( 2.740 4.746 1.810) 5.772 11.961 ( 1.429 2.476 0.138) 2.862 12.127 ( 1.762 3.052 -2.193) 4.151 12.380 ( 1.756 3.042 1.389) 3.777 12.558 ( 1.720 2.980 -4.639) 5.776 12.648 ( 1.285 2.226 2.204) 3.386 12.753 ( -0.624 -1.080 3.188) 3.424 13.010 ( 4.492 7.780 1.129) 9.054 13.098 ( -2.018 -3.495 8.812) 9.692 13.553 ( -5.755 -9.967 -5.057) 12.571 14.782 ( 0.662 1.146 0.252) 1.347 14.808 ( 1.106 1.915 -0.362) 2.241 15.424 ( -2.103 -3.642 1.345) 4.415 15.576 ( -1.003 -1.738 -2.299) 3.052 15.754 ( 0.575 0.995 6.135) 6.242 16.368 ( 0.930 1.611 -9.091) 9.279 21.327 ( -0.994 -1.722 11.530) 11.701 21.933 ( -3.905 -6.764 -4.041) 8.794 22.414 ( -0.129 -0.223 3.999) 4.007 22.443 ( -0.073 -0.126 5.639) 5.641 22.664 ( 0.596 1.032 -1.465) 1.889 23.023 ( 0.064 0.111 -3.927) 3.929 23.071 ( -0.829 -1.435 -4.049) 4.375 23.190 ( 0.292 0.506 -2.345) 2.417 23.900 ( -0.525 -0.909 0.978) 1.435 23.970 ( 0.268 0.464 -0.536) 0.758 25.705 ( 1.701 2.947 6.407) 7.254 26.021 ( 0.973 1.685 -0.828) 2.115 26.372 ( -4.373 -7.574 0.853) 8.787 26.630 ( 0.919 1.593 -2.045) 2.750 26.714 ( -0.241 -0.417 0.334) 0.585 27.005 ( 1.013 1.754 -3.486) 4.032 28.202 ( -0.581 -1.006 2.054) 2.360 28.365 ( -1.200 -2.079 -1.642) 2.908 ======================= Grid point 93 (20/30) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.260 -0.451 11.145) 11.158 0.727 ( 0.263 -0.455 6.407) 6.428 0.878 ( -0.099 0.172 -2.604) 2.611 0.908 ( -0.487 0.843 -1.343) 1.659 0.917 ( 0.277 -0.480 0.715) 0.905 1.083 ( 1.215 -2.104 -3.401) 4.180 1.268 ( -5.308 9.194 18.943) 21.715 1.536 ( -4.337 7.512 9.927) 13.183 1.787 ( 7.331 -12.698 11.879) 18.870 1.861 ( -0.199 0.344 18.071) 18.076 1.955 ( 4.302 -7.451 12.108) 14.854 2.402 ( -12.113 20.981 4.872) 24.712 2.583 ( 0.574 -0.995 1.969) 2.280 2.801 ( 3.713 -6.431 0.730) 7.461 3.105 ( 7.143 -12.371 6.571) 15.724 3.332 ( -1.775 3.075 -7.077) 7.918 3.414 ( -0.271 0.470 -10.607) 10.621 3.551 ( -0.878 1.521 -2.103) 2.739 3.892 ( -2.529 4.380 6.872) 8.532 3.906 ( -2.741 4.748 -5.486) 7.756 4.164 ( 2.409 -4.172 1.824) 5.151 4.196 ( 0.655 -1.135 -5.295) 5.455 4.425 ( 0.556 -0.963 0.995) 1.492 4.489 ( 2.838 -4.915 5.117) 7.642 4.799 ( -2.049 3.549 -3.405) 5.328 4.917 ( 0.750 -1.299 5.572) 5.770 5.121 ( -1.724 2.987 -1.925) 3.950 5.197 ( 0.964 -1.669 -8.181) 8.405 5.228 ( -0.822 1.423 -7.967) 8.135 5.457 ( 0.645 -1.117 -10.956) 11.032 5.799 ( 0.980 -1.697 10.410) 10.593 6.112 ( 1.286 -2.227 26.593) 26.717 6.258 ( -0.505 0.875 1.516) 1.822 7.108 ( -1.885 3.265 6.891) 7.855 7.187 ( 1.102 -1.908 8.328) 8.614 7.447 ( 0.362 -0.628 -9.283) 9.311 7.581 ( 1.171 -2.028 -7.654) 8.004 7.616 ( -0.459 0.795 -7.362) 7.419 7.823 ( -1.016 1.759 -10.178) 10.379 8.110 ( -0.332 0.576 -13.453) 13.470 8.659 ( -3.270 5.664 4.746) 8.081 9.018 ( -3.105 5.378 4.846) 7.877 9.209 ( -0.373 0.646 -5.252) 5.305 9.466 ( 0.687 -1.189 -1.196) 1.821 9.864 ( 1.466 -2.539 0.753) 3.026 9.948 ( -1.368 2.369 1.554) 3.146 10.012 ( 2.298 -3.980 4.997) 6.789 10.094 ( 3.528 -6.111 -1.376) 7.189 11.196 ( 1.065 -1.844 3.971) 4.506 11.751 ( 0.021 -0.036 -11.692) 11.692 11.927 ( -1.121 1.942 3.567) 4.213 11.980 ( -0.081 0.141 -0.744) 0.762 12.166 ( -0.801 1.387 -1.845) 2.443 12.420 ( -0.828 1.433 4.415) 4.715 12.574 ( -0.779 1.350 -10.949) 11.060 12.689 ( -1.684 2.917 -1.222) 3.583 12.731 ( 0.891 -1.544 10.152) 10.307 13.049 ( 0.487 -0.843 8.585) 8.640 13.142 ( -1.743 3.019 0.986) 3.623 13.409 ( 3.169 -5.489 -5.490) 8.385 14.795 ( -0.230 0.398 0.355) 0.580 14.831 ( -0.531 0.919 -0.483) 1.166 15.382 ( 0.958 -1.659 1.515) 2.442 15.556 ( 0.336 -0.581 -2.650) 2.734 15.765 ( -0.278 0.482 6.735) 6.758 16.385 ( -0.276 0.478 -8.155) 8.174 21.310 ( 0.167 -0.289 9.735) 9.740 21.862 ( 0.708 -1.227 -3.748) 4.006 22.412 ( 0.087 -0.150 4.060) 4.064 22.441 ( -0.055 0.096 5.739) 5.740 22.676 ( -0.448 0.776 -1.744) 1.961 23.026 ( -0.270 0.468 -2.385) 2.446 23.054 ( 0.773 -1.338 -5.315) 5.535 23.195 ( -0.248 0.429 -2.416) 2.466 23.890 ( 0.364 -0.631 1.152) 1.363 23.975 ( -0.190 0.330 -0.670) 0.771 25.743 ( -1.010 1.750 5.512) 5.871 26.053 ( -2.539 4.398 -1.064) 5.189 26.270 ( 4.964 -8.598 1.707) 10.074 26.652 ( -0.963 1.668 -3.318) 3.837 26.703 ( 0.823 -1.425 0.693) 1.786 27.023 ( -0.730 1.264 -3.645) 3.927 28.191 ( 0.088 -0.153 2.094) 2.101 28.344 ( 0.298 -0.517 -1.355) 1.481 ======================= Grid point 146 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 0.000 8.764) 8.764 0.757 ( 0.000 -0.000 8.764) 8.764 0.833 ( 0.000 -0.000 -0.859) 0.859 0.833 ( 0.000 0.000 -0.859) 0.859 0.885 ( 0.000 -0.000 1.130) 1.130 0.893 ( 0.000 0.000 0.085) 0.085 1.434 ( 0.000 0.000 20.597) 20.597 1.434 ( 0.000 0.000 20.597) 20.597 1.924 ( 0.000 0.000 -26.810) 26.810 1.924 ( 0.000 0.000 -26.810) 26.810 2.229 ( 0.000 0.000 46.109) 46.109 2.783 ( 0.000 0.000 19.180) 19.180 2.783 ( 0.000 0.000 19.180) 19.180 3.006 ( 0.000 0.000 -31.872) 31.872 3.080 ( 0.000 0.000 -9.818) 9.818 3.080 ( 0.000 0.000 -9.818) 9.818 3.436 ( 0.000 0.000 9.637) 9.637 3.574 ( 0.000 0.000 -5.132) 5.132 3.976 ( 0.000 0.000 13.929) 13.929 3.976 ( 0.000 0.000 13.929) 13.929 4.206 ( 0.000 0.000 -9.874) 9.874 4.206 ( 0.000 0.000 -9.874) 9.874 4.524 ( 0.000 0.000 5.156) 5.156 4.524 ( 0.000 0.000 5.156) 5.156 4.573 ( 0.000 -0.000 11.459) 11.459 4.671 ( 0.000 0.000 -8.559) 8.559 4.671 ( 0.000 0.000 -8.559) 8.559 4.918 ( 0.000 0.000 -22.592) 22.592 5.941 ( 0.000 0.000 7.924) 7.924 5.941 ( 0.000 0.000 7.924) 7.924 6.088 ( 0.000 0.000 -6.558) 6.558 6.088 ( 0.000 0.000 -6.558) 6.558 6.733 ( 0.000 -0.000 14.978) 14.978 7.025 ( -0.000 -0.000 -14.035) 14.035 7.424 ( 0.000 0.000 2.604) 2.604 7.424 ( 0.000 0.000 2.604) 2.604 7.507 ( 0.000 0.000 -4.755) 4.755 7.507 ( 0.000 0.000 -4.755) 4.755 7.651 ( 0.000 0.000 11.175) 11.175 7.833 ( 0.000 0.000 -7.195) 7.195 8.849 ( -0.000 0.000 7.148) 7.148 8.989 ( -0.000 0.000 -6.745) 6.745 9.123 ( 0.000 0.000 7.472) 7.472 9.123 ( 0.000 0.000 7.472) 7.472 9.280 ( 0.000 0.000 -7.959) 7.959 9.280 ( 0.000 0.000 -7.959) 7.959 11.074 ( 0.000 0.000 3.672) 3.672 11.146 ( 0.000 0.000 -3.452) 3.452 11.288 ( 0.000 0.000 8.222) 8.222 11.288 ( 0.000 0.000 8.222) 8.222 11.463 ( 0.000 0.000 -9.368) 9.368 11.463 ( 0.000 0.000 -9.368) 9.368 12.211 ( 0.000 0.000 7.815) 7.815 12.211 ( 0.000 0.000 7.815) 7.815 12.296 ( 0.000 0.000 7.459) 7.459 12.343 ( 0.000 0.000 -5.556) 5.556 12.343 ( 0.000 0.000 -5.556) 5.556 12.469 ( -0.000 0.000 -10.080) 10.080 13.712 ( -0.000 0.000 12.290) 12.290 13.928 ( -0.000 0.000 -9.439) 9.439 14.699 ( 0.000 -0.000 0.062) 0.062 14.701 ( 0.000 0.000 -0.115) 0.115 15.671 ( 0.000 0.000 0.658) 0.658 15.671 ( 0.000 0.000 0.658) 0.658 15.685 ( 0.000 0.000 -0.730) 0.730 15.685 ( 0.000 0.000 -0.730) 0.730 22.482 ( 0.000 0.000 3.339) 3.339 22.482 ( 0.000 -0.000 3.339) 3.339 22.542 ( 0.000 0.000 -2.600) 2.600 22.542 ( 0.000 0.000 -2.600) 2.600 23.151 ( -0.000 0.000 -0.021) 0.021 23.151 ( 0.000 0.000 -0.021) 0.021 23.159 ( 0.000 0.000 -0.757) 0.757 23.159 ( 0.000 0.000 -0.757) 0.757 23.939 ( 0.000 0.000 0.601) 0.601 23.951 ( 0.000 0.000 -0.581) 0.581 25.895 ( 0.000 0.000 6.474) 6.474 26.035 ( 0.000 0.000 -7.369) 7.369 26.570 ( 0.000 0.000 0.732) 0.732 26.570 ( 0.000 0.000 0.732) 0.732 26.583 ( 0.000 0.000 -0.631) 0.631 26.583 ( 0.000 0.000 -0.631) 0.631 28.452 ( 0.000 0.000 5.894) 5.894 28.563 ( 0.000 0.000 -5.184) 5.184 ======================= Grid point 147 (22/30) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 2.026 1.170 4.789) 5.330 0.797 ( 1.401 0.809 3.658) 4.000 0.831 ( -0.041 -0.024 -0.239) 0.243 0.845 ( 0.574 0.331 -1.072) 1.260 0.915 ( 1.760 1.016 1.066) 2.295 0.927 ( 4.075 2.353 0.347) 4.718 1.436 ( 0.500 0.289 13.522) 13.534 1.489 ( 4.515 2.607 18.668) 19.383 1.812 ( -8.937 -5.160 -22.874) 25.094 1.921 ( 0.067 0.039 -21.748) 21.748 2.292 ( 4.918 2.839 38.122) 38.543 2.653 ( -6.504 -3.755 13.385) 15.348 2.697 ( -5.345 -3.086 19.097) 20.070 2.954 ( -5.523 -3.189 -11.523) 13.170 3.054 ( -2.280 -1.316 -7.942) 8.367 3.134 ( 5.082 2.934 -20.885) 21.694 3.537 ( 6.627 3.826 9.678) 12.337 3.693 ( 5.847 3.376 -5.505) 8.711 3.953 ( -2.236 -1.291 13.525) 13.770 3.981 ( -1.057 -0.610 11.063) 11.131 4.199 ( -0.881 -0.508 -5.679) 5.769 4.207 ( 1.556 0.898 -8.247) 8.440 4.519 ( -1.200 -0.693 8.466) 8.578 4.549 ( 2.221 1.283 6.028) 6.551 4.590 ( 2.225 1.285 6.704) 7.180 4.713 ( 3.611 2.085 -9.362) 10.249 4.713 ( 3.299 1.905 -10.288) 10.970 4.874 ( -3.235 -1.868 -20.360) 20.700 5.721 ( -15.155 -8.750 8.317) 19.376 5.836 ( -10.528 -6.079 -1.600) 12.262 6.047 ( 0.475 0.274 -1.061) 1.195 6.066 ( 1.617 0.934 -1.532) 2.415 6.964 ( 11.208 6.471 1.860) 13.074 6.994 ( -1.062 -0.613 -1.444) 1.894 7.433 ( 0.343 0.198 3.658) 3.679 7.467 ( 0.970 0.560 -0.518) 1.234 7.545 ( 3.771 2.177 4.096) 5.978 7.668 ( 7.774 4.488 -3.879) 9.779 7.688 ( 4.058 2.343 5.858) 7.502 7.784 ( -2.811 -1.623 -3.022) 4.435 8.241 ( -21.041 -12.148 14.512) 28.300 8.552 ( -22.396 -12.930 -14.404) 29.602 9.166 ( 2.745 1.585 6.778) 7.483 9.288 ( 2.089 1.206 -5.650) 6.143 9.598 ( 13.997 8.081 -0.021) 16.162 9.656 ( 17.837 10.298 -6.275) 21.531 10.876 ( -11.997 -6.927 2.751) 14.124 10.929 ( -13.266 -7.659 -2.666) 15.548 11.362 ( 5.425 3.132 4.854) 7.925 11.406 ( 5.089 2.938 6.889) 9.055 11.505 ( 3.783 2.184 -7.529) 8.704 11.578 ( 5.647 3.260 -9.190) 11.269 12.119 ( -3.935 -2.272 6.447) 7.887 12.257 ( -4.022 -2.322 -7.094) 8.479 12.368 ( 4.542 2.622 4.895) 7.174 12.373 ( 10.388 5.997 2.913) 12.343 12.488 ( 9.166 5.292 -0.475) 10.594 12.560 ( 5.180 2.991 -6.863) 9.104 13.658 ( -4.352 -2.512 12.358) 13.341 13.876 ( -4.341 -2.506 -9.496) 10.737 14.708 ( 0.772 0.446 0.068) 0.894 14.710 ( 0.778 0.449 -0.110) 0.905 15.657 ( -1.898 -1.096 0.307) 2.213 15.658 ( -1.251 -0.722 0.102) 1.448 15.715 ( 3.038 1.754 2.086) 4.081 15.787 ( 7.526 4.345 -5.750) 10.420 22.377 ( -15.138 -8.740 8.849) 19.592 22.444 ( -4.239 -2.448 0.306) 4.905 22.487 ( 0.317 0.183 3.482) 3.501 22.545 ( 0.182 0.105 -2.342) 2.351 22.922 ( -15.097 -8.716 0.412) 17.438 22.959 ( -9.290 -5.364 -3.610) 11.319 23.142 ( -0.892 -0.515 -0.101) 1.035 23.151 ( -0.553 -0.319 -1.001) 1.187 23.942 ( 0.162 0.093 0.522) 0.555 23.952 ( -0.028 -0.016 -0.412) 0.414 25.931 ( 1.868 1.078 2.705) 3.460 25.945 ( -4.949 -2.857 2.559) 6.261 26.570 ( -0.053 -0.030 0.708) 0.711 26.585 ( 0.098 0.056 -0.646) 0.655 26.626 ( 4.099 2.366 2.557) 5.380 26.701 ( 6.558 3.786 -5.162) 9.164 28.404 ( -3.302 -1.906 5.696) 6.854 28.514 ( -3.697 -2.135 -5.211) 6.737 ======================= Grid point 148 (23/30) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -1.287 -0.743 2.547) 2.949 0.819 ( 0.119 0.068 -0.473) 0.492 0.831 ( -0.196 -0.113 1.064) 1.088 0.857 ( 0.690 0.399 -1.568) 1.759 0.961 ( 1.641 0.948 3.139) 3.667 1.037 ( 3.483 2.011 -4.518) 6.049 1.469 ( 1.935 1.117 1.404) 2.639 1.523 ( -8.268 -4.774 -3.011) 10.011 1.685 ( 6.554 3.784 9.886) 12.450 1.971 ( 5.404 3.120 -14.315) 15.616 2.411 ( 3.116 1.799 22.037) 22.329 2.550 ( -2.612 -1.508 14.653) 14.960 2.624 ( 1.343 0.775 21.926) 21.981 2.840 ( -3.161 -1.825 -12.398) 12.924 2.991 ( -2.510 -1.449 -2.230) 3.656 3.248 ( 3.820 2.205 -18.257) 18.782 3.640 ( -0.055 -0.032 5.596) 5.596 3.687 ( -7.438 -4.294 4.564) 9.726 3.873 ( -3.834 -2.214 9.403) 10.393 3.942 ( 0.195 0.112 -3.563) 3.571 4.157 ( -2.374 -1.371 2.712) 3.856 4.263 ( 0.888 0.513 -7.975) 8.040 4.481 ( -1.739 -1.004 7.977) 8.226 4.640 ( 4.326 2.498 4.894) 6.993 4.653 ( 2.871 1.657 4.749) 5.792 4.749 ( -2.059 -1.189 -14.064) 14.264 4.849 ( 7.376 4.258 -6.688) 10.829 4.865 ( 5.585 3.225 -9.182) 11.221 5.410 ( -9.856 -5.691 6.210) 12.965 5.561 ( -10.542 -6.087 -7.989) 14.560 6.090 ( 2.213 1.278 4.225) 4.938 6.126 ( 2.815 1.625 0.537) 3.294 6.983 ( -0.298 -0.172 4.196) 4.210 7.101 ( 1.447 0.836 -9.019) 9.172 7.333 ( -18.416 -10.632 25.228) 32.994 7.425 ( -1.004 -0.580 4.007) 4.172 7.508 ( 0.351 0.203 -2.412) 2.445 7.619 ( 1.190 0.687 7.675) 7.797 7.812 ( -2.371 -1.369 -7.948) 8.406 7.913 ( 1.307 0.755 -10.858) 10.962 8.183 ( -0.176 -0.102 -4.895) 4.900 8.191 ( 12.669 7.315 -4.460) 15.294 9.245 ( 3.545 2.047 6.092) 7.339 9.349 ( 2.820 1.628 -4.652) 5.678 9.841 ( 6.601 3.811 2.686) 8.082 9.908 ( 4.754 2.745 -3.278) 6.394 10.584 ( -11.952 -6.900 0.748) 13.821 10.608 ( -13.122 -7.576 -1.824) 15.262 11.450 ( -0.669 -0.386 3.385) 3.472 11.486 ( 3.784 2.184 -1.698) 4.687 11.656 ( 7.941 4.585 -1.263) 9.256 11.708 ( 5.905 3.409 -6.173) 9.198 12.072 ( 0.063 0.037 4.569) 4.569 12.197 ( -0.536 -0.309 -7.088) 7.115 12.464 ( 2.990 1.726 5.503) 6.497 12.558 ( 3.508 2.025 -3.715) 5.496 12.708 ( 7.627 4.404 0.787) 8.842 12.724 ( 10.232 5.908 -0.212) 11.817 13.520 ( -6.923 -3.997 11.860) 14.303 13.732 ( -7.467 -4.311 -9.409) 12.762 14.734 ( 1.384 0.799 0.099) 1.601 14.737 ( 1.437 0.829 -0.138) 1.664 15.594 ( -3.215 -1.856 1.079) 3.866 15.614 ( -2.326 -1.343 -0.986) 2.862 15.803 ( 3.910 2.258 6.372) 7.810 15.974 ( 7.151 4.128 -11.328) 14.018 21.949 ( -16.753 -9.673 17.817) 26.300 22.203 ( -14.811 -8.551 -8.793) 19.230 22.496 ( 0.416 0.240 3.763) 3.794 22.547 ( -0.020 -0.011 -0.283) 0.284 22.685 ( -3.645 -2.104 5.952) 7.289 22.852 ( -1.357 -0.783 -9.768) 9.892 23.116 ( -1.111 -0.642 0.209) 1.300 23.135 ( -0.651 -0.376 -1.656) 1.818 23.944 ( -0.030 -0.017 0.291) 0.294 23.948 ( -0.244 -0.141 -0.140) 0.315 25.853 ( -2.711 -1.565 7.876) 8.475 25.951 ( -0.171 -0.099 -2.333) 2.341 26.564 ( -0.468 -0.270 0.695) 0.880 26.584 ( -0.162 -0.093 -1.265) 1.279 26.722 ( 3.291 1.900 4.016) 5.528 26.817 ( 3.098 1.789 -5.208) 6.318 28.326 ( -2.924 -1.688 4.357) 5.512 28.417 ( -3.971 -2.292 -4.515) 6.435 ======================= Grid point 149 (24/30) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -1.168 -0.674 4.564) 4.759 0.810 ( -0.117 -0.068 -1.132) 1.140 0.823 ( -0.407 -0.235 1.967) 2.022 0.868 ( -0.043 -0.025 -2.520) 2.521 0.981 ( 0.181 0.105 4.200) 4.206 1.074 ( 0.233 0.134 -5.130) 5.137 1.359 ( -4.046 -2.336 9.417) 10.512 1.497 ( 0.349 0.201 -2.072) 2.111 1.903 ( 9.834 5.677 14.406) 18.343 2.160 ( 7.643 4.413 -9.969) 13.314 2.450 ( 2.878 1.662 20.538) 20.805 2.496 ( -2.421 -1.398 16.142) 16.382 2.749 ( 6.591 3.805 4.697) 8.943 2.816 ( 0.598 0.345 -9.325) 9.350 2.952 ( -0.523 -0.302 5.962) 5.992 3.239 ( -6.134 -3.542 -9.650) 11.971 3.506 ( -3.604 -2.081 -3.372) 5.356 3.512 ( -8.935 -5.158 -0.485) 10.328 3.780 ( -4.226 -2.440 9.280) 10.484 3.986 ( 3.037 1.753 -9.014) 9.672 4.115 ( -0.872 -0.503 6.935) 7.008 4.229 ( -3.032 -1.750 -9.211) 9.854 4.443 ( -1.322 -0.763 4.159) 4.430 4.617 ( -3.469 -2.003 -7.346) 8.367 4.725 ( 2.914 1.682 4.883) 5.930 4.792 ( 3.262 1.884 -3.107) 4.883 5.010 ( 4.929 2.846 -0.649) 5.728 5.034 ( 6.462 3.731 -3.400) 8.200 5.260 ( -3.037 -1.754 3.324) 4.832 5.385 ( -3.891 -2.247 -7.814) 9.014 6.136 ( 1.538 0.888 6.661) 6.894 6.182 ( 1.713 0.989 1.994) 2.808 6.904 ( -9.544 -5.510 24.819) 27.156 7.023 ( -3.100 -1.790 6.820) 7.702 7.105 ( -0.149 -0.086 -11.586) 11.587 7.374 ( -4.197 -2.423 1.888) 5.201 7.518 ( -7.009 -4.047 -18.176) 19.897 7.531 ( 0.917 0.530 -6.316) 6.405 7.715 ( 0.156 0.090 8.743) 8.745 7.918 ( 0.016 0.009 -10.206) 10.206 8.425 ( 11.715 6.764 3.702) 14.025 8.511 ( 11.700 6.755 -5.527) 14.597 9.317 ( 2.255 1.302 5.455) 6.044 9.409 ( 1.979 1.143 -3.845) 4.473 9.929 ( 1.248 0.720 1.348) 1.973 9.937 ( -1.366 -0.788 0.817) 1.776 10.341 ( -7.734 -4.465 -0.466) 8.943 10.344 ( -8.226 -4.750 -0.537) 9.514 11.414 ( -1.685 -0.973 5.219) 5.569 11.529 ( 0.394 0.227 -6.720) 6.735 11.834 ( 6.221 3.592 -0.603) 7.209 11.846 ( 4.826 2.786 -2.656) 6.173 12.102 ( 1.777 1.026 4.133) 4.614 12.232 ( 2.994 1.729 -7.456) 8.219 12.502 ( 0.380 0.219 4.163) 4.186 12.572 ( -1.358 -0.784 -3.372) 3.719 12.881 ( 6.416 3.704 5.892) 9.465 12.954 ( 8.751 5.052 -1.536) 10.221 13.351 ( -6.766 -3.907 10.243) 12.882 13.541 ( -8.017 -4.628 -8.818) 12.784 14.768 ( 1.268 0.732 0.182) 1.475 14.772 ( 1.367 0.789 -0.246) 1.597 15.519 ( -2.698 -1.557 1.885) 3.641 15.558 ( -2.105 -1.216 -1.979) 3.135 15.881 ( 2.395 1.383 9.574) 9.965 16.102 ( 3.576 2.065 -12.579) 13.240 21.659 ( -7.723 -4.459 14.823) 17.299 21.896 ( -9.401 -5.428 -9.149) 14.197 22.504 ( 0.253 0.146 4.008) 4.019 22.547 ( 0.010 0.006 1.986) 1.986 22.656 ( -0.118 -0.068 5.520) 5.522 22.844 ( 0.174 0.101 -10.978) 10.980 23.094 ( -0.704 -0.407 0.559) 0.987 23.123 ( -0.374 -0.216 -2.247) 2.288 23.942 ( -0.103 -0.059 0.033) 0.123 23.942 ( -0.239 -0.138 0.025) 0.277 25.811 ( -0.956 -0.552 7.852) 7.929 25.936 ( -0.722 -0.417 -4.429) 4.506 26.549 ( -0.649 -0.374 0.689) 1.018 26.577 ( -0.338 -0.195 -2.148) 2.183 26.771 ( 1.009 0.582 3.999) 4.166 26.860 ( 0.840 0.485 -4.564) 4.666 28.271 ( -1.616 -0.933 3.509) 3.974 28.342 ( -2.185 -1.262 -3.441) 4.267 ======================= Grid point 150 (25/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 0.000 5.900) 5.900 0.815 ( 0.000 0.000 -1.672) 1.672 0.817 ( 0.000 0.000 2.177) 2.177 0.861 ( 0.000 0.000 -2.184) 2.184 0.981 ( 0.000 0.000 4.238) 4.238 1.073 ( 0.000 0.000 -5.009) 5.009 1.317 ( 0.000 0.000 15.169) 15.169 1.499 ( 0.000 0.000 -1.652) 1.652 2.056 ( 0.000 0.000 17.853) 17.853 2.240 ( 0.000 0.000 0.415) 0.415 2.451 ( 0.000 0.000 15.875) 15.875 2.526 ( 0.000 0.000 19.311) 19.311 2.827 ( 0.000 0.000 1.575) 1.575 2.853 ( 0.000 0.000 -6.356) 6.356 2.952 ( 0.000 0.000 -1.989) 1.989 3.121 ( 0.000 0.000 -13.655) 13.655 3.359 ( 0.000 0.000 0.745) 0.745 3.483 ( 0.000 0.000 -9.873) 9.873 3.716 ( 0.000 0.000 14.518) 14.518 4.049 ( 0.000 0.000 -12.267) 12.267 4.107 ( 0.000 0.000 6.823) 6.823 4.168 ( 0.000 0.000 -8.187) 8.187 4.426 ( 0.000 0.000 2.438) 2.438 4.569 ( 0.000 0.000 -5.420) 5.420 4.765 ( 0.000 0.000 3.874) 3.874 4.834 ( 0.000 0.000 -4.896) 4.896 5.061 ( 0.000 0.000 1.417) 1.417 5.106 ( 0.000 0.000 -3.641) 3.641 5.241 ( 0.000 0.000 4.460) 4.460 5.354 ( 0.000 0.000 -6.193) 6.193 6.156 ( 0.000 0.000 7.389) 7.389 6.203 ( 0.000 0.000 2.705) 2.705 6.762 ( 0.000 0.000 29.484) 29.484 7.004 ( 0.000 0.000 1.583) 1.583 7.109 ( 0.000 0.000 -13.370) 13.370 7.283 ( 0.000 0.000 -8.978) 8.978 7.452 ( 0.000 0.000 -7.905) 7.905 7.543 ( 0.000 0.000 -7.753) 7.753 7.724 ( 0.000 0.000 9.418) 9.418 7.919 ( 0.000 0.000 -9.732) 9.732 8.580 ( 0.000 0.000 3.962) 3.962 8.665 ( 0.000 0.000 -5.329) 5.329 9.344 ( 0.000 0.000 4.983) 4.983 9.433 ( 0.000 0.000 -3.755) 3.755 9.903 ( 0.000 0.000 2.512) 2.512 9.933 ( 0.000 0.000 -0.354) 0.354 10.247 ( 0.000 0.000 0.249) 0.249 10.247 ( 0.000 0.000 -0.320) 0.320 11.392 ( 0.000 0.000 6.203) 6.203 11.530 ( 0.000 0.000 -8.032) 8.032 11.906 ( 0.000 0.000 -1.587) 1.587 11.914 ( 0.000 0.000 -1.293) 1.293 12.128 ( 0.000 0.000 5.230) 5.230 12.285 ( 0.000 0.000 -8.711) 8.711 12.502 ( 0.000 0.000 3.053) 3.053 12.542 ( 0.000 0.000 -1.679) 1.679 12.976 ( 0.000 0.000 8.743) 8.743 13.086 ( 0.000 0.000 -2.508) 2.508 13.250 ( 0.000 0.000 8.345) 8.345 13.416 ( 0.000 0.000 -8.382) 8.382 14.785 ( 0.000 0.000 0.244) 0.244 14.791 ( 0.000 0.000 -0.331) 0.331 15.484 ( 0.000 0.000 2.219) 2.219 15.530 ( 0.000 0.000 -2.370) 2.370 15.910 ( 0.000 0.000 10.665) 10.665 16.144 ( 0.000 0.000 -12.575) 12.575 21.570 ( 0.000 0.000 12.879) 12.879 21.783 ( 0.000 0.000 -8.440) 8.440 22.507 ( 0.000 0.000 4.105) 4.105 22.547 ( 0.000 0.000 2.640) 2.640 22.656 ( 0.000 0.000 5.230) 5.230 22.847 ( 0.000 0.000 -11.206) 11.206 23.085 ( 0.000 0.000 0.734) 0.734 23.118 ( 0.000 0.000 -2.473) 2.473 23.939 ( 0.000 0.000 0.074) 0.074 23.941 ( 0.000 0.000 -0.084) 0.084 25.801 ( 0.000 0.000 7.243) 7.243 25.927 ( 0.000 0.000 -4.845) 4.845 26.540 ( 0.000 0.000 0.709) 0.709 26.573 ( 0.000 0.000 -2.622) 2.622 26.781 ( 0.000 0.000 4.007) 4.007 26.868 ( 0.000 0.000 -4.401) 4.401 28.252 ( 0.000 0.000 3.332) 3.332 28.316 ( 0.000 0.000 -2.996) 2.996 ======================= Grid point 156 (26/30) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.491 -0.851 2.588) 2.768 0.820 ( -0.350 -0.606 -0.847) 1.099 0.840 ( 0.896 1.551 1.373) 2.257 0.863 ( 0.465 0.805 -0.950) 1.329 0.947 ( 1.069 1.851 2.618) 3.380 1.007 ( 2.502 4.334 -3.408) 6.054 1.439 ( 0.107 0.186 6.819) 6.822 1.603 ( 2.260 3.914 6.079) 7.575 1.652 ( -1.922 -3.329 -6.668) 7.697 1.941 ( 0.745 1.290 -18.768) 18.827 2.355 ( 1.537 2.662 29.794) 29.952 2.583 ( -2.209 -3.827 20.529) 20.999 2.633 ( 0.205 0.356 14.429) 14.435 2.838 ( -3.770 -6.530 -7.744) 10.808 3.007 ( -1.023 -1.771 -9.086) 9.313 3.242 ( 3.059 5.298 -20.001) 20.915 3.625 ( 2.134 3.697 10.283) 11.134 3.760 ( -0.839 -1.454 3.276) 3.681 3.876 ( -2.203 -3.816 8.647) 9.705 3.936 ( -2.266 -3.925 -2.159) 5.020 4.169 ( -1.499 -2.597 1.873) 3.535 4.263 ( 1.983 3.435 -6.222) 7.379 4.504 ( -0.933 -1.616 8.861) 9.056 4.583 ( 1.717 2.974 6.452) 7.309 4.655 ( 2.787 4.828 4.067) 6.900 4.761 ( 1.042 1.806 -11.606) 11.792 4.792 ( 1.439 2.493 -12.387) 12.717 4.840 ( 1.849 3.203 -10.747) 11.365 5.479 ( -6.905 -11.960 7.035) 15.499 5.632 ( -6.853 -11.870 -7.539) 15.643 6.043 ( 0.367 0.636 5.709) 5.756 6.128 ( 1.929 3.342 -2.463) 4.578 6.991 ( 0.531 0.920 4.538) 4.660 7.116 ( 3.236 5.604 -8.227) 10.467 7.420 ( -4.348 -7.530 13.023) 15.659 7.446 ( -3.514 -6.087 7.881) 10.560 7.511 ( -2.779 -4.814 4.576) 7.200 7.611 ( 0.422 0.731 8.588) 8.629 7.787 ( 3.861 6.688 -1.248) 7.823 7.885 ( 0.055 0.096 -12.321) 12.322 8.127 ( 4.436 7.683 -1.173) 8.949 8.240 ( -5.198 -9.004 -11.656) 15.619 9.221 ( 1.942 3.364 6.234) 7.345 9.328 ( 1.479 2.562 -4.907) 5.730 9.794 ( 4.941 8.557 2.469) 10.185 9.870 ( 4.350 7.535 -4.550) 9.818 10.658 ( -7.334 -12.703 1.239) 14.721 10.690 ( -8.068 -13.974 -2.067) 16.268 11.430 ( 0.476 0.825 3.366) 3.498 11.478 ( 2.374 4.111 -0.002) 4.747 11.605 ( 4.181 7.243 -2.151) 8.635 11.675 ( 3.517 6.092 -7.087) 9.986 12.075 ( -0.579 -1.002 5.307) 5.432 12.207 ( -0.798 -1.383 -7.215) 7.389 12.452 ( 2.505 4.339 5.145) 7.182 12.528 ( 3.666 6.350 -1.811) 7.553 12.651 ( 5.363 9.289 0.046) 10.726 12.661 ( 4.058 7.028 -1.893) 8.333 13.562 ( -3.787 -6.560 12.090) 14.267 13.777 ( -4.000 -6.929 -9.474) 12.400 14.726 ( 0.739 1.281 0.097) 1.482 14.729 ( 0.777 1.345 -0.136) 1.560 15.610 ( -1.763 -3.054 1.092) 3.692 15.633 ( -1.292 -2.238 -1.177) 2.839 15.777 ( 2.348 4.067 5.465) 7.206 15.927 ( 4.552 7.884 -10.314) 13.757 22.062 ( -10.710 -18.549 17.419) 27.608 22.293 ( -7.667 -13.279 -7.247) 16.959 22.493 ( 0.248 0.429 3.807) 3.839 22.551 ( 0.197 0.341 -1.219) 1.281 22.716 ( -4.000 -6.928 5.207) 9.545 22.864 ( -1.512 -2.619 -9.023) 9.516 23.121 ( -0.732 -1.268 0.336) 1.502 23.141 ( -0.324 -0.560 -1.604) 1.730 23.943 ( -0.080 -0.139 0.472) 0.498 23.951 ( -0.036 -0.063 -0.291) 0.300 25.873 ( -1.756 -3.041 7.461) 8.246 25.955 ( 0.353 0.612 -1.435) 1.600 26.562 ( -0.608 -1.053 0.417) 1.285 26.576 ( -0.420 -0.728 -0.949) 1.268 26.701 ( 2.337 4.047 4.200) 6.284 26.801 ( 2.621 4.540 -5.620) 7.685 28.345 ( -1.838 -3.183 4.724) 5.986 28.443 ( -2.432 -4.212 -4.788) 6.825 ======================= Grid point 157 (27/30) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -0.717 -1.749 3.775) 4.222 0.807 ( -0.170 -0.660 -0.825) 1.070 0.849 ( -1.052 0.742 0.143) 1.296 0.872 ( -0.134 0.391 -1.742) 1.790 0.975 ( 0.493 0.200 3.718) 3.756 1.059 ( 0.766 -0.211 -4.786) 4.851 1.417 ( -1.510 -0.417 6.615) 6.798 1.549 ( -2.885 3.596 -2.564) 5.275 1.825 ( 5.893 8.941 4.306) 11.542 2.021 ( 8.660 0.427 -10.388) 13.531 2.409 ( 2.456 0.500 19.788) 19.946 2.501 ( -1.194 -2.961 21.315) 21.553 2.695 ( -0.625 -0.644 6.968) 7.026 2.761 ( 4.315 0.194 0.620) 4.364 2.990 ( -0.764 1.459 -4.565) 4.853 3.309 ( -1.814 1.554 -16.535) 16.707 3.560 ( -7.216 -4.381 6.231) 10.492 3.685 ( -6.197 1.201 6.088) 8.770 3.742 ( -2.350 -8.910 0.942) 9.263 3.951 ( 3.232 0.259 -9.712) 10.238 4.106 ( -1.037 -2.970 9.871) 10.360 4.292 ( -2.000 1.747 -7.087) 7.568 4.448 ( -2.093 -2.790 6.621) 7.484 4.647 ( 0.802 -2.099 -0.864) 2.408 4.679 ( 0.162 1.379 -3.152) 3.445 4.815 ( 0.283 7.365 -2.938) 7.935 4.918 ( 9.092 3.857 -3.244) 10.395 4.972 ( 4.479 4.876 -4.125) 7.801 5.286 ( -4.234 -5.767 3.386) 7.915 5.417 ( -5.087 -7.089 -8.594) 12.247 6.064 ( 2.338 -1.677 9.174) 9.615 6.190 ( 1.455 2.567 -2.686) 3.990 7.002 ( -5.169 -1.469 16.852) 17.688 7.071 ( -6.719 -8.593 16.922) 20.133 7.182 ( -1.792 5.579 -9.909) 11.512 7.419 ( -2.240 -0.468 3.703) 4.353 7.510 ( 0.415 -0.587 -5.348) 5.396 7.573 ( -4.056 -6.152 -11.657) 13.791 7.694 ( -2.445 -6.650 -0.133) 7.087 7.876 ( 1.821 -2.001 -10.470) 10.814 8.343 ( 9.077 12.903 3.704) 16.205 8.443 ( 9.898 15.490 -6.000) 19.337 9.286 ( 2.158 1.539 5.885) 6.455 9.385 ( 2.057 1.793 -4.097) 4.922 9.915 ( 1.825 2.787 2.051) 3.912 9.951 ( 0.509 1.152 -0.429) 1.330 10.393 ( -7.950 -11.303 -0.362) 13.824 10.405 ( -7.759 -11.225 -0.837) 13.672 11.405 ( -0.772 -3.171 5.240) 6.173 11.530 ( 0.330 0.830 -7.419) 7.472 11.770 ( 5.581 6.373 1.080) 8.540 11.826 ( 4.643 7.477 -3.810) 9.591 12.086 ( 1.191 1.288 4.544) 4.871 12.220 ( 1.391 2.590 -7.636) 8.182 12.517 ( 0.247 2.903 4.064) 5.000 12.594 ( -0.003 1.386 -3.355) 3.630 12.811 ( 5.587 5.212 4.066) 8.655 12.861 ( 7.689 6.869 -0.667) 10.332 13.406 ( -5.463 -6.742 10.838) 13.884 13.604 ( -6.306 -7.901 -9.025) 13.551 14.758 ( 1.114 1.443 0.207) 1.835 14.763 ( 1.186 1.646 -0.260) 2.045 15.536 ( -2.346 -3.497 1.814) 4.585 15.576 ( -2.002 -2.526 -2.077) 3.834 15.862 ( 2.413 3.199 8.786) 9.657 16.070 ( 3.722 4.688 -12.310) 13.689 21.736 ( -8.243 -9.632 16.172) 20.549 21.988 ( -9.400 -10.788 -9.600) 17.231 22.502 ( 0.247 0.324 4.316) 4.335 22.557 ( -0.211 0.909 1.097) 1.440 22.652 ( -0.295 -1.104 5.608) 5.723 22.840 ( -0.056 -0.384 -10.963) 10.970 23.096 ( -0.576 -1.094 0.975) 1.575 23.131 ( -0.410 -0.046 -2.377) 2.412 23.936 ( -0.142 -0.568 0.750) 0.951 23.950 ( -0.139 0.159 -0.575) 0.613 25.833 ( -1.050 -0.026 8.383) 8.449 25.955 ( -0.752 0.557 -3.897) 4.007 26.523 ( -0.384 -4.151 1.105) 4.313 26.561 ( 0.053 -1.660 -2.658) 3.134 26.765 ( 1.200 1.855 4.744) 5.234 26.868 ( 0.827 2.635 -5.281) 5.959 28.287 ( -1.613 -1.870 3.673) 4.426 28.363 ( -2.213 -2.624 -3.760) 5.091 ======================= Grid point 158 (28/30) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -0.041 -1.373 5.879) 6.038 0.808 ( 0.694 0.116 -0.286) 0.759 0.831 ( -1.201 -0.028 -0.103) 1.206 0.866 ( -0.474 0.021 -2.097) 2.150 0.973 ( 0.286 -1.026 3.390) 3.553 1.053 ( 0.621 -2.069 -4.621) 5.100 1.416 ( -3.941 7.968 11.441) 14.488 1.539 ( -2.606 4.023 0.851) 4.869 2.013 ( 6.826 3.839 8.658) 11.675 2.150 ( 5.149 -4.821 1.365) 7.185 2.436 ( 1.367 -2.952 15.826) 16.157 2.488 ( 0.671 -1.283 15.202) 15.271 2.688 ( 6.267 -3.368 3.275) 7.832 2.890 ( 3.447 3.809 4.616) 6.906 2.983 ( -3.140 1.566 -7.783) 8.538 3.193 ( -5.816 -0.739 -12.279) 13.606 3.459 ( -5.521 0.804 -3.060) 6.364 3.500 ( -5.545 -1.456 2.271) 6.166 3.710 ( 0.527 -1.163 5.746) 5.887 3.993 ( 3.020 -2.202 -11.780) 12.359 4.094 ( 0.411 -0.254 6.645) 6.663 4.244 ( -4.486 2.498 -4.102) 6.572 4.402 ( 0.639 -3.038 3.827) 4.927 4.589 ( -1.676 -1.325 -7.992) 8.273 4.746 ( 2.034 1.645 6.593) 7.093 4.873 ( -1.120 5.094 -6.193) 8.097 5.050 ( 1.716 0.783 0.450) 1.939 5.083 ( 3.315 1.026 -2.480) 4.265 5.210 ( 0.824 -3.137 2.947) 4.382 5.325 ( 0.435 -3.555 -7.541) 8.348 6.085 ( 2.572 -3.051 10.829) 11.541 6.227 ( 0.380 1.279 -2.398) 2.745 6.777 ( -4.782 -6.006 30.094) 31.057 7.072 ( -2.136 6.812 2.499) 7.564 7.192 ( -3.738 6.612 -10.591) 13.033 7.297 ( -4.601 -4.820 -10.324) 12.288 7.447 ( -0.656 -1.597 -4.811) 5.111 7.552 ( 0.262 1.303 -8.197) 8.304 7.672 ( 2.781 -4.474 7.315) 9.014 7.875 ( 1.808 -3.505 -11.682) 12.330 8.600 ( 3.587 9.658 5.371) 11.619 8.717 ( 2.615 12.221 -6.287) 13.990 9.319 ( 1.471 -1.341 5.903) 6.230 9.424 ( 0.950 0.039 -4.166) 4.273 9.915 ( -1.314 -0.487 1.480) 2.039 9.946 ( -1.495 0.072 0.516) 1.583 10.204 ( -0.591 -7.569 0.363) 7.601 10.223 ( -1.585 -7.173 -0.373) 7.355 11.365 ( 0.390 -3.084 6.867) 7.538 11.528 ( -0.018 -0.607 -9.748) 9.767 11.897 ( 1.912 3.765 1.552) 4.499 11.953 ( 0.983 5.706 -2.584) 6.341 12.119 ( 0.962 0.437 5.141) 5.248 12.284 ( 1.564 2.580 -9.419) 9.891 12.524 ( -1.423 1.545 3.530) 4.107 12.584 ( -2.382 2.392 -2.069) 3.959 12.943 ( 4.183 2.011 8.336) 9.541 13.049 ( 5.811 4.088 -2.399) 7.498 13.257 ( -3.343 -4.731 8.261) 10.090 13.419 ( -4.272 -6.947 -8.084) 11.484 14.787 ( 0.413 1.027 0.365) 1.166 14.795 ( 0.391 1.317 -0.442) 1.444 15.473 ( -0.602 -2.679 2.398) 3.646 15.525 ( -0.639 -1.895 -2.761) 3.409 15.916 ( 0.562 1.792 10.617) 10.782 16.147 ( 0.954 2.078 -12.394) 12.603 21.578 ( -2.463 -3.074 13.105) 13.684 21.795 ( -3.312 -3.863 -8.666) 10.050 22.508 ( 0.060 0.176 4.662) 4.665 22.561 ( -0.603 1.267 2.607) 2.961 22.648 ( 0.453 -0.730 4.470) 4.552 22.841 ( 0.353 -0.396 -11.443) 11.455 23.081 ( -0.066 -0.633 1.476) 1.608 23.126 ( -0.372 0.436 -2.867) 2.924 23.930 ( 0.120 -0.610 1.005) 1.182 23.949 ( -0.213 0.297 -0.898) 0.969 25.827 ( -1.103 2.047 7.392) 7.749 25.948 ( -1.185 1.592 -4.363) 4.793 26.479 ( 1.976 -6.135 2.095) 6.777 26.547 ( 0.793 -2.297 -4.554) 5.162 26.786 ( 0.015 0.726 5.022) 5.075 26.892 ( -0.628 2.040 -5.246) 5.663 28.254 ( -0.573 -0.683 3.286) 3.405 28.318 ( -0.716 -1.003 -2.989) 3.233 ======================= Grid point 165 (29/30) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -0.724 -1.254 5.455) 5.644 0.801 ( 0.048 0.084 -1.171) 1.175 0.843 ( -0.654 -1.134 -0.224) 1.328 0.873 ( -0.008 -0.014 -1.913) 1.913 0.962 ( -0.661 -1.145 2.898) 3.186 1.032 ( -1.080 -1.870 -4.154) 4.682 1.496 ( 3.808 6.596 12.755) 14.856 1.640 ( 2.406 4.167 -1.463) 5.029 1.943 ( 0.833 1.443 3.580) 3.949 2.054 ( 2.251 3.900 -4.506) 6.370 2.372 ( -1.918 -3.322 17.244) 17.665 2.525 ( -0.071 -0.122 15.041) 15.042 2.580 ( -0.394 -0.683 4.547) 4.615 2.878 ( 3.590 6.218 9.902) 12.231 3.023 ( 0.408 0.706 -8.741) 8.779 3.249 ( -3.325 -5.759 -11.054) 12.900 3.512 ( -2.918 -5.055 7.354) 9.389 3.566 ( -2.066 -3.578 -3.542) 5.442 3.701 ( 0.512 0.887 0.638) 1.207 3.944 ( -0.804 -1.392 -14.933) 15.019 4.092 ( 1.184 2.051 12.441) 12.665 4.308 ( -0.196 -0.339 -7.605) 7.615 4.375 ( -2.122 -3.675 8.715) 9.693 4.583 ( -1.531 -2.653 -6.083) 6.810 4.745 ( 2.240 3.880 5.398) 7.015 4.940 ( 2.275 3.940 -10.198) 11.167 5.024 ( 3.111 5.388 0.565) 6.247 5.035 ( 0.811 1.404 0.231) 1.637 5.185 ( -2.257 -3.909 1.620) 4.796 5.297 ( -2.405 -4.165 -8.839) 10.063 6.044 ( -0.163 -0.282 12.248) 12.252 6.225 ( 0.628 1.087 -4.898) 5.057 6.792 ( -5.471 -9.477 30.184) 32.107 7.138 ( 3.019 5.229 3.064) 6.771 7.284 ( 1.948 3.373 -6.496) 7.574 7.333 ( -4.056 -7.026 -13.628) 15.860 7.447 ( -0.441 -0.764 -1.436) 1.685 7.549 ( 0.553 0.959 -3.465) 3.638 7.597 ( -1.739 -3.012 1.607) 3.831 7.832 ( -1.355 -2.347 -14.620) 14.869 8.625 ( 7.406 12.828 6.651) 16.237 8.767 ( 8.475 14.680 -7.201) 18.417 9.293 ( -0.585 -1.013 6.778) 6.878 9.411 ( 0.208 0.360 -4.632) 4.650 9.941 ( -0.759 -1.315 1.467) 2.111 9.954 ( 0.020 0.035 0.499) 0.501 10.164 ( -5.199 -9.006 1.233) 10.472 10.186 ( -5.236 -9.069 -1.158) 10.535 11.342 ( -1.450 -2.512 7.376) 7.926 11.523 ( -0.516 -0.894 -10.972) 11.020 11.903 ( 3.312 5.736 2.980) 7.262 11.976 ( 3.649 6.320 -2.547) 7.730 12.112 ( 0.431 0.747 5.070) 5.143 12.283 ( 1.661 2.877 -9.892) 10.434 12.556 ( 0.265 0.459 3.961) 3.996 12.627 ( 1.110 1.923 -2.662) 3.466 12.908 ( 2.362 4.092 7.856) 9.167 13.006 ( 4.250 7.362 -2.120) 8.761 13.264 ( -3.735 -6.469 8.166) 11.067 13.422 ( -5.395 -9.345 -7.837) 13.336 14.789 ( 0.792 1.372 0.471) 1.652 14.799 ( 0.963 1.668 -0.539) 2.000 15.463 ( -1.853 -3.210 2.550) 4.499 15.520 ( -1.436 -2.488 -3.123) 4.243 15.921 ( 1.293 2.239 10.573) 10.885 16.150 ( 1.616 2.800 -12.216) 12.637 21.586 ( -2.772 -4.802 13.330) 14.437 21.808 ( -3.560 -6.167 -8.901) 11.399 22.508 ( 0.140 0.242 5.196) 5.204 22.578 ( 0.585 1.013 2.880) 3.109 22.636 ( -0.349 -0.604 3.448) 3.518 22.834 ( -0.127 -0.221 -11.701) 11.704 23.078 ( -0.337 -0.583 2.124) 2.228 23.133 ( 0.094 0.163 -3.167) 3.172 23.925 ( -0.269 -0.466 1.459) 1.555 23.952 ( 0.048 0.083 -1.234) 1.238 25.853 ( 0.933 1.615 7.738) 7.960 25.976 ( 0.810 1.404 -4.292) 4.588 26.415 ( -3.171 -5.492 3.886) 7.438 26.523 ( -1.033 -1.789 -6.696) 7.007 26.791 ( 0.393 0.680 5.849) 5.902 26.910 ( 0.786 1.362 -5.879) 6.085 28.256 ( -0.620 -1.074 3.241) 3.470 28.319 ( -0.869 -1.504 -2.982) 3.451 ======================= Grid point 166 (30/30) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 3.67e-09 3.67e-09 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.329 -0.569 6.266) 6.300 0.808 ( 0.196 -0.340 -3.062) 3.087 0.822 ( 0.096 -0.167 2.321) 2.329 0.873 ( -0.230 0.398 -2.130) 2.179 0.947 ( 0.569 -0.986 2.353) 2.614 1.008 ( 0.907 -1.571 -3.772) 4.186 1.591 ( -3.132 5.425 10.739) 12.433 1.675 ( -4.948 8.569 2.060) 10.107 1.983 ( 3.693 -6.396 9.257) 11.842 2.074 ( 0.324 -0.562 3.123) 3.190 2.324 ( 3.873 -6.709 15.009) 16.890 2.478 ( -1.852 3.208 0.678) 3.766 2.661 ( 1.535 -2.658 9.405) 9.893 2.922 ( -0.357 0.618 12.721) 12.741 3.029 ( -1.206 2.090 -21.140) 21.277 3.187 ( -0.342 0.592 -11.178) 11.199 3.411 ( 2.210 -3.829 20.327) 20.802 3.547 ( -2.200 3.811 3.469) 5.604 3.729 ( -0.680 1.178 -8.169) 8.282 3.923 ( 1.664 -2.882 -18.238) 18.539 4.126 ( -1.188 2.058 8.490) 8.816 4.292 ( -0.976 1.690 -2.915) 3.508 4.336 ( 1.521 -2.635 6.899) 7.540 4.555 ( 0.842 -1.459 -6.795) 7.000 4.797 ( -1.373 2.378 7.326) 7.823 4.980 ( -2.601 4.505 -6.225) 8.112 5.042 ( 0.725 -1.256 -0.247) 1.471 5.086 ( 0.112 -0.195 -2.667) 2.676 5.140 ( 1.761 -3.049 1.570) 3.855 5.255 ( 1.389 -2.407 -8.995) 9.415 6.043 ( 0.545 -0.945 13.020) 13.065 6.237 ( -0.041 0.070 -5.248) 5.249 6.688 ( 1.324 -2.292 30.115) 30.232 7.178 ( 0.519 -0.899 -13.074) 13.116 7.280 ( -3.379 5.852 -0.167) 6.759 7.320 ( -3.117 5.398 -2.217) 6.616 7.436 ( -0.036 0.062 1.048) 1.050 7.529 ( 4.340 -7.518 5.909) 10.501 7.600 ( -1.076 1.863 -10.902) 11.112 7.799 ( 1.835 -3.178 -16.761) 17.158 8.781 ( -3.590 6.217 7.696) 10.524 8.951 ( -4.860 8.419 -8.979) 13.233 9.267 ( 1.689 -2.925 8.049) 8.729 9.404 ( 0.892 -1.544 -5.248) 5.542 9.901 ( 0.710 -1.230 2.737) 3.084 9.952 ( -0.706 1.223 -1.705) 2.214 10.080 ( 2.095 -3.628 1.337) 4.397 10.083 ( 2.862 -4.958 0.610) 5.757 11.314 ( 0.812 -1.406 8.172) 8.332 11.512 ( 0.357 -0.618 -11.738) 11.760 11.969 ( -1.393 2.413 3.133) 4.193 12.052 ( -1.969 3.410 -1.550) 4.231 12.112 ( 0.608 -1.053 5.061) 5.204 12.316 ( -0.295 0.511 -12.180) 12.194 12.555 ( -0.697 1.207 6.121) 6.278 12.651 ( -1.526 2.643 -3.315) 4.506 12.960 ( -0.002 0.003 11.541) 11.541 13.126 ( -1.971 3.414 -3.766) 5.452 13.183 ( 1.142 -1.978 4.772) 5.291 13.279 ( 3.326 -5.761 -6.350) 9.197 14.805 ( -0.321 0.556 0.653) 0.916 14.819 ( -0.437 0.758 -0.731) 1.140 15.426 ( 0.847 -1.467 2.909) 3.366 15.491 ( 0.612 -1.060 -3.594) 3.796 15.945 ( -0.483 0.837 11.186) 11.227 16.179 ( -0.509 0.882 -12.045) 12.087 21.537 ( 0.539 -0.933 12.114) 12.162 21.744 ( 0.683 -1.183 -8.447) 8.556 22.511 ( -0.062 0.108 5.595) 5.596 22.591 ( -0.796 1.379 4.873) 5.127 22.628 ( 0.604 -1.046 1.149) 1.667 22.831 ( 0.190 -0.330 -11.931) 11.937 23.072 ( 0.120 -0.208 2.628) 2.639 23.135 ( -0.164 0.284 -3.464) 3.480 23.920 ( 0.156 -0.271 1.757) 1.785 23.953 ( -0.065 0.113 -1.517) 1.523 25.874 ( -0.990 1.714 7.195) 7.462 25.997 ( -1.476 2.556 -4.815) 5.648 26.346 ( 2.977 -5.156 6.263) 8.641 26.502 ( 0.861 -1.491 -9.009) 9.172 26.797 ( -0.145 0.250 6.374) 6.380 26.924 ( -0.495 0.857 -6.165) 6.244 28.245 ( 0.122 -0.212 3.115) 3.125 28.304 ( 0.199 -0.346 -2.673) 2.702 =================== 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 3/26880 10.0 2.849 2.849 5.097 -0.000 -0.000 0.000 3/26880 20.0 1.284 1.284 2.583 -0.000 -0.000 0.000 3/26880 30.0 0.989 0.989 2.281 -0.000 -0.000 0.000 3/26880 40.0 0.863 0.863 2.148 -0.000 0.000 0.000 3/26880 50.0 0.788 0.788 2.053 -0.000 -0.000 0.000 3/26880 60.0 0.740 0.740 1.977 -0.000 -0.000 0.000 3/26880 70.0 0.705 0.705 1.906 -0.000 -0.000 0.000 3/26880 80.0 0.675 0.675 1.834 -0.000 -0.000 0.000 3/26880 90.0 0.649 0.649 1.758 -0.000 -0.000 0.000 3/26880 100.0 0.624 0.624 1.681 -0.000 -0.000 0.000 3/26880 110.0 0.599 0.599 1.604 -0.000 -0.000 0.000 3/26880 120.0 0.575 0.575 1.530 -0.000 -0.000 0.000 3/26880 130.0 0.553 0.553 1.460 -0.000 -0.000 0.000 3/26880 140.0 0.531 0.531 1.393 -0.000 -0.000 0.000 3/26880 150.0 0.510 0.510 1.332 -0.000 -0.000 0.000 3/26880 160.0 0.490 0.490 1.274 -0.000 -0.000 0.000 3/26880 170.0 0.472 0.472 1.221 -0.000 -0.000 0.000 3/26880 180.0 0.455 0.455 1.171 -0.000 -0.000 0.000 3/26880 190.0 0.438 0.438 1.125 -0.000 -0.000 0.000 3/26880 200.0 0.423 0.423 1.082 -0.000 -0.000 0.000 3/26880 210.0 0.408 0.408 1.043 -0.000 -0.000 0.000 3/26880 220.0 0.395 0.395 1.006 -0.000 -0.000 0.000 3/26880 230.0 0.382 0.382 0.971 -0.000 -0.000 0.000 3/26880 240.0 0.370 0.370 0.939 -0.000 -0.000 0.000 3/26880 250.0 0.359 0.359 0.909 -0.000 -0.000 0.000 3/26880 260.0 0.348 0.348 0.880 -0.000 -0.000 0.000 3/26880 270.0 0.338 0.338 0.854 -0.000 -0.000 0.000 3/26880 280.0 0.328 0.328 0.828 -0.000 -0.000 0.000 3/26880 290.0 0.319 0.319 0.805 -0.000 -0.000 0.000 3/26880 300.0 0.310 0.310 0.782 -0.000 -0.000 0.000 3/26880 310.0 0.302 0.302 0.761 -0.000 -0.000 0.000 3/26880 320.0 0.294 0.294 0.741 -0.000 -0.000 0.000 3/26880 330.0 0.287 0.287 0.722 -0.000 -0.000 0.000 3/26880 340.0 0.280 0.280 0.703 -0.000 -0.000 0.000 3/26880 350.0 0.273 0.273 0.686 -0.000 -0.000 0.000 3/26880 360.0 0.267 0.267 0.670 -0.000 -0.000 0.000 3/26880 370.0 0.261 0.261 0.654 -0.000 -0.000 0.000 3/26880 380.0 0.255 0.255 0.639 -0.000 -0.000 0.000 3/26880 390.0 0.249 0.249 0.624 -0.000 -0.000 0.000 3/26880 400.0 0.244 0.244 0.611 -0.000 -0.000 0.000 3/26880 410.0 0.238 0.238 0.597 -0.000 -0.000 0.000 3/26880 420.0 0.233 0.233 0.585 -0.000 -0.000 0.000 3/26880 430.0 0.229 0.229 0.572 -0.000 -0.000 0.000 3/26880 440.0 0.224 0.224 0.561 -0.000 -0.000 0.000 3/26880 450.0 0.220 0.220 0.550 -0.000 -0.000 0.000 3/26880 460.0 0.215 0.215 0.539 -0.000 -0.000 0.000 3/26880 470.0 0.211 0.211 0.528 -0.000 -0.000 0.000 3/26880 480.0 0.207 0.207 0.518 -0.000 -0.000 0.000 3/26880 490.0 0.203 0.203 0.509 -0.000 -0.000 0.000 3/26880 500.0 0.200 0.200 0.499 -0.000 -0.000 0.000 3/26880 510.0 0.196 0.196 0.491 -0.000 -0.000 0.000 3/26880 520.0 0.193 0.193 0.482 -0.000 -0.000 0.000 3/26880 530.0 0.189 0.189 0.473 -0.000 -0.000 0.000 3/26880 540.0 0.186 0.186 0.465 -0.000 -0.000 0.000 3/26880 550.0 0.183 0.183 0.458 -0.000 -0.000 0.000 3/26880 560.0 0.180 0.180 0.450 -0.000 -0.000 0.000 3/26880 570.0 0.177 0.177 0.443 -0.000 -0.000 0.000 3/26880 580.0 0.174 0.174 0.436 -0.000 -0.000 0.000 3/26880 590.0 0.172 0.172 0.429 -0.000 -0.000 0.000 3/26880 600.0 0.169 0.169 0.422 -0.000 -0.000 0.000 3/26880 610.0 0.166 0.166 0.415 -0.000 -0.000 0.000 3/26880 620.0 0.164 0.164 0.409 -0.000 -0.000 0.000 3/26880 630.0 0.161 0.161 0.403 -0.000 -0.000 0.000 3/26880 640.0 0.159 0.159 0.397 -0.000 -0.000 0.000 3/26880 650.0 0.157 0.157 0.391 -0.000 -0.000 0.000 3/26880 660.0 0.155 0.155 0.386 -0.000 -0.000 0.000 3/26880 670.0 0.152 0.152 0.380 -0.000 -0.000 0.000 3/26880 680.0 0.150 0.150 0.375 -0.000 -0.000 0.000 3/26880 690.0 0.148 0.148 0.370 -0.000 -0.000 0.000 3/26880 700.0 0.146 0.146 0.365 -0.000 -0.000 0.000 3/26880 710.0 0.144 0.144 0.360 -0.000 -0.000 0.000 3/26880 720.0 0.142 0.142 0.355 -0.000 -0.000 0.000 3/26880 730.0 0.140 0.140 0.351 -0.000 -0.000 0.000 3/26880 740.0 0.139 0.139 0.346 -0.000 -0.000 0.000 3/26880 750.0 0.137 0.137 0.342 -0.000 -0.000 0.000 3/26880 760.0 0.135 0.135 0.337 -0.000 -0.000 0.000 3/26880 770.0 0.134 0.134 0.333 -0.000 -0.000 0.000 3/26880 780.0 0.132 0.132 0.329 -0.000 -0.000 0.000 3/26880 790.0 0.130 0.130 0.325 -0.000 -0.000 0.000 3/26880 800.0 0.129 0.129 0.321 -0.000 -0.000 0.000 3/26880 810.0 0.127 0.127 0.317 -0.000 -0.000 0.000 3/26880 820.0 0.126 0.126 0.314 -0.000 -0.000 0.000 3/26880 830.0 0.124 0.124 0.310 -0.000 -0.000 0.000 3/26880 840.0 0.123 0.123 0.307 -0.000 -0.000 0.000 3/26880 850.0 0.121 0.121 0.303 -0.000 -0.000 0.000 3/26880 860.0 0.120 0.120 0.300 -0.000 -0.000 0.000 3/26880 870.0 0.119 0.119 0.296 -0.000 -0.000 0.000 3/26880 880.0 0.117 0.117 0.293 -0.000 -0.000 0.000 3/26880 890.0 0.116 0.116 0.290 -0.000 -0.000 0.000 3/26880 900.0 0.115 0.115 0.287 -0.000 -0.000 0.000 3/26880 910.0 0.114 0.114 0.284 -0.000 -0.000 0.000 3/26880 920.0 0.113 0.113 0.281 -0.000 -0.000 0.000 3/26880 930.0 0.111 0.111 0.278 -0.000 -0.000 0.000 3/26880 940.0 0.110 0.110 0.275 -0.000 -0.000 0.000 3/26880 950.0 0.109 0.109 0.272 -0.000 -0.000 0.000 3/26880 960.0 0.108 0.108 0.269 -0.000 -0.000 0.000 3/26880 970.0 0.107 0.107 0.267 -0.000 -0.000 0.000 3/26880 980.0 0.106 0.106 0.264 -0.000 -0.000 0.000 3/26880 990.0 0.105 0.105 0.261 -0.000 -0.000 0.000 3/26880 1000.0 0.104 0.104 0.259 -0.000 -0.000 0.000 3/26880 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:57:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|