----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:03:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.201603850273665 0.000000000000000 0.000000000000000 b 0.000000000000000 8.067501739999999 0.000000000000000 c -3.804094662579683 0.000000000000000 14.649967646647474 Atomic positions (fractional): *1 Tl 0.39063684796145 0.28881201394824 0.35737324808977 204.383 2 Tl 0.60936315203855 0.78881201394824 0.14262675191023 204.383 3 Tl 0.60936315203855 0.71118798605176 0.64262675191023 204.383 4 Tl 0.39063684796145 0.21118798605176 0.85737324808977 204.383 *5 Tl 0.80950463195306 0.10360266989686 0.37383096895067 204.383 6 Tl 0.19049536804694 0.60360266989686 0.12616903104933 204.383 7 Tl 0.19049536804694 0.89639733010314 0.62616903104933 204.383 8 Tl 0.80950463195306 0.39639733010314 0.87383096895067 204.383 *9 Tl 0.59743535152549 0.67373436821363 0.39106119057571 204.383 10 Tl 0.40256464847451 0.17373436821363 0.10893880942429 204.383 11 Tl 0.40256464847451 0.32626563178637 0.60893880942429 204.383 12 Tl 0.59743535152549 0.82626563178637 0.89106119057571 204.383 *13 Tl 0.97029378031274 0.49671279763970 0.37201903300410 204.383 14 Tl 0.02970621968726 0.99671279763970 0.12798096699590 204.383 15 Tl 0.02970621968726 0.50328720236030 0.62798096699590 204.383 16 Tl 0.97029378031274 0.00328720236030 0.87201903300410 204.383 *17 Ti 0.79251174928012 0.11285946156688 0.62212131901947 47.867 18 Ti 0.20748825071988 0.61285946156688 0.87787868098053 47.867 19 Ti 0.20748825071988 0.88714053843312 0.37787868098053 47.867 20 Ti 0.79251174928012 0.38714053843312 0.12212131901947 47.867 *21 S 0.82153481305709 0.88609605275748 0.53853526302355 32.065 22 S 0.17846518694291 0.38609605275748 0.96146473697645 32.065 23 S 0.17846518694291 0.11390394724253 0.46146473697645 32.065 24 S 0.82153481305709 0.61390394724252 0.03853526302355 32.065 *25 S 0.70192787301073 0.33572499616545 0.53469353336689 32.065 26 S 0.29807212698927 0.83572499616545 0.96530646663311 32.065 27 S 0.29807212698927 0.66427500383455 0.46530646663311 32.065 28 S 0.70192787301073 0.16427500383455 0.03469353336689 32.065 *29 S 0.60916691771063 0.05605454703052 0.70642765511651 32.065 30 S 0.39083308228937 0.55605454703052 0.79357234488349 32.065 31 S 0.39083308228937 0.94394545296948 0.29357234488348 32.065 32 S 0.60916691771063 0.44394545296948 0.20642765511652 32.065 *33 S 0.04957242728059 0.17486866184808 0.71327952393378 32.065 34 S 0.95042757271941 0.67486866184808 0.78672047606622 32.065 35 S 0.95042757271941 0.82513133815192 0.28672047606622 32.065 36 S 0.04957242728059 0.32513133815192 0.21327952393378 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.201603850273665 0.000000000000000 0.000000000000000 b 0.000000000000000 8.067501739999999 0.000000000000000 c -3.804094662579683 0.000000000000000 14.649967646647474 Atomic positions (fractional): *1 Tl 0.39063684796145 0.28881201394824 0.35737324808977 204.383 > 1 2 Tl 0.60936315203855 0.78881201394824 0.14262675191023 204.383 > 2 3 Tl 0.60936315203855 0.71118798605176 0.64262675191023 204.383 > 3 4 Tl 0.39063684796145 0.21118798605176 0.85737324808977 204.383 > 4 *5 Tl 0.80950463195306 0.10360266989686 0.37383096895067 204.383 > 5 6 Tl 0.19049536804694 0.60360266989686 0.12616903104933 204.383 > 6 7 Tl 0.19049536804694 0.89639733010314 0.62616903104933 204.383 > 7 8 Tl 0.80950463195306 0.39639733010314 0.87383096895067 204.383 > 8 *9 Tl 0.59743535152549 0.67373436821363 0.39106119057571 204.383 > 9 10 Tl 0.40256464847451 0.17373436821363 0.10893880942429 204.383 > 10 11 Tl 0.40256464847451 0.32626563178637 0.60893880942429 204.383 > 11 12 Tl 0.59743535152549 0.82626563178637 0.89106119057571 204.383 > 12 *13 Tl 0.97029378031274 0.49671279763970 0.37201903300410 204.383 > 13 14 Tl 0.02970621968726 0.99671279763970 0.12798096699590 204.383 > 14 15 Tl 0.02970621968726 0.50328720236030 0.62798096699590 204.383 > 15 16 Tl 0.97029378031274 0.00328720236030 0.87201903300410 204.383 > 16 *17 Ti 0.79251174928012 0.11285946156688 0.62212131901947 47.867 > 17 18 Ti 0.20748825071988 0.61285946156688 0.87787868098053 47.867 > 18 19 Ti 0.20748825071988 0.88714053843312 0.37787868098053 47.867 > 19 20 Ti 0.79251174928012 0.38714053843312 0.12212131901947 47.867 > 20 *21 S 0.82153481305709 0.88609605275748 0.53853526302355 32.065 > 21 22 S 0.17846518694291 0.38609605275748 0.96146473697645 32.065 > 22 23 S 0.17846518694291 0.11390394724253 0.46146473697645 32.065 > 23 24 S 0.82153481305709 0.61390394724252 0.03853526302355 32.065 > 24 *25 S 0.70192787301073 0.33572499616545 0.53469353336689 32.065 > 25 26 S 0.29807212698927 0.83572499616545 0.96530646663311 32.065 > 26 27 S 0.29807212698927 0.66427500383455 0.46530646663311 32.065 > 27 28 S 0.70192787301073 0.16427500383455 0.03469353336689 32.065 > 28 *29 S 0.60916691771063 0.05605454703052 0.70642765511651 32.065 > 29 30 S 0.39083308228937 0.55605454703052 0.79357234488349 32.065 > 30 31 S 0.39083308228937 0.94394545296948 0.29357234488348 32.065 > 31 32 S 0.60916691771063 0.44394545296948 0.20642765511652 32.065 > 32 *33 S 0.04957242728059 0.17486866184808 0.71327952393378 32.065 > 33 34 S 0.95042757271941 0.67486866184808 0.78672047606622 32.065 > 34 35 S 0.95042757271941 0.82513133815192 0.28672047606622 32.065 > 35 36 S 0.04957242728059 0.32513133815192 0.21327952393378 32.065 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.403207700547330 0.000000000000000 0.000000000000000 b 0.000000000000000 16.135003479999998 0.000000000000000 c -3.804094662579683 0.000000000000000 14.649967646647474 Atomic positions (fractional): *1 Tl 0.19531842398072 0.14440600697412 0.35737324808977 204.383 > 1 2 Tl 0.69531842398072 0.14440600697412 0.35737324808977 204.383 > 1 3 Tl 0.19531842398072 0.64440600697412 0.35737324808977 204.383 > 1 4 Tl 0.69531842398072 0.64440600697412 0.35737324808977 204.383 > 1 5 Tl 0.30468157601928 0.39440600697412 0.14262675191023 204.383 > 2 6 Tl 0.80468157601928 0.39440600697412 0.14262675191023 204.383 > 2 7 Tl 0.30468157601928 0.89440600697412 0.14262675191023 204.383 > 2 8 Tl 0.80468157601928 0.89440600697412 0.14262675191023 204.383 > 2 9 Tl 0.30468157601928 0.35559399302588 0.64262675191023 204.383 > 3 10 Tl 0.80468157601928 0.35559399302588 0.64262675191023 204.383 > 3 11 Tl 0.30468157601928 0.85559399302588 0.64262675191023 204.383 > 3 12 Tl 0.80468157601928 0.85559399302588 0.64262675191023 204.383 > 3 13 Tl 0.19531842398072 0.10559399302588 0.85737324808977 204.383 > 4 14 Tl 0.69531842398072 0.10559399302588 0.85737324808977 204.383 > 4 15 Tl 0.19531842398072 0.60559399302588 0.85737324808977 204.383 > 4 16 Tl 0.69531842398072 0.60559399302588 0.85737324808977 204.383 > 4 *17 Tl 0.40475231597653 0.05180133494843 0.37383096895067 204.383 > 5 18 Tl 0.90475231597653 0.05180133494843 0.37383096895067 204.383 > 5 19 Tl 0.40475231597653 0.55180133494843 0.37383096895067 204.383 > 5 20 Tl 0.90475231597653 0.55180133494843 0.37383096895067 204.383 > 5 21 Tl 0.09524768402347 0.30180133494843 0.12616903104933 204.383 > 6 22 Tl 0.59524768402347 0.30180133494843 0.12616903104933 204.383 > 6 23 Tl 0.09524768402347 0.80180133494843 0.12616903104933 204.383 > 6 24 Tl 0.59524768402347 0.80180133494843 0.12616903104933 204.383 > 6 25 Tl 0.09524768402347 0.44819866505157 0.62616903104933 204.383 > 7 26 Tl 0.59524768402347 0.44819866505157 0.62616903104933 204.383 > 7 27 Tl 0.09524768402347 0.94819866505157 0.62616903104933 204.383 > 7 28 Tl 0.59524768402347 0.94819866505157 0.62616903104933 204.383 > 7 29 Tl 0.40475231597653 0.19819866505157 0.87383096895067 204.383 > 8 30 Tl 0.90475231597653 0.19819866505157 0.87383096895067 204.383 > 8 31 Tl 0.40475231597653 0.69819866505157 0.87383096895067 204.383 > 8 32 Tl 0.90475231597653 0.69819866505157 0.87383096895067 204.383 > 8 *33 Tl 0.29871767576275 0.33686718410681 0.39106119057571 204.383 > 9 34 Tl 0.79871767576275 0.33686718410681 0.39106119057571 204.383 > 9 35 Tl 0.29871767576275 0.83686718410681 0.39106119057571 204.383 > 9 36 Tl 0.79871767576275 0.83686718410681 0.39106119057571 204.383 > 9 37 Tl 0.20128232423725 0.08686718410681 0.10893880942429 204.383 > 10 38 Tl 0.70128232423725 0.08686718410681 0.10893880942429 204.383 > 10 39 Tl 0.20128232423725 0.58686718410681 0.10893880942429 204.383 > 10 40 Tl 0.70128232423725 0.58686718410681 0.10893880942429 204.383 > 10 41 Tl 0.20128232423725 0.16313281589319 0.60893880942429 204.383 > 11 42 Tl 0.70128232423725 0.16313281589319 0.60893880942429 204.383 > 11 43 Tl 0.20128232423725 0.66313281589319 0.60893880942429 204.383 > 11 44 Tl 0.70128232423725 0.66313281589319 0.60893880942429 204.383 > 11 45 Tl 0.29871767576275 0.41313281589319 0.89106119057571 204.383 > 12 46 Tl 0.79871767576275 0.41313281589319 0.89106119057571 204.383 > 12 47 Tl 0.29871767576275 0.91313281589319 0.89106119057571 204.383 > 12 48 Tl 0.79871767576275 0.91313281589319 0.89106119057571 204.383 > 12 *49 Tl 0.48514689015637 0.24835639881985 0.37201903300410 204.383 > 13 50 Tl 0.98514689015637 0.24835639881985 0.37201903300410 204.383 > 13 51 Tl 0.48514689015637 0.74835639881985 0.37201903300410 204.383 > 13 52 Tl 0.98514689015637 0.74835639881985 0.37201903300410 204.383 > 13 53 Tl 0.01485310984363 0.49835639881985 0.12798096699590 204.383 > 14 54 Tl 0.51485310984363 0.49835639881985 0.12798096699590 204.383 > 14 55 Tl 0.01485310984363 0.99835639881985 0.12798096699590 204.383 > 14 56 Tl 0.51485310984363 0.99835639881985 0.12798096699590 204.383 > 14 57 Tl 0.01485310984363 0.25164360118015 0.62798096699590 204.383 > 15 58 Tl 0.51485310984363 0.25164360118015 0.62798096699590 204.383 > 15 59 Tl 0.01485310984363 0.75164360118015 0.62798096699590 204.383 > 15 60 Tl 0.51485310984363 0.75164360118015 0.62798096699590 204.383 > 15 61 Tl 0.48514689015637 0.00164360118015 0.87201903300410 204.383 > 16 62 Tl 0.98514689015637 0.00164360118015 0.87201903300410 204.383 > 16 63 Tl 0.48514689015637 0.50164360118015 0.87201903300410 204.383 > 16 64 Tl 0.98514689015637 0.50164360118015 0.87201903300410 204.383 > 16 *65 Ti 0.39625587464006 0.05642973078344 0.62212131901947 47.867 > 17 66 Ti 0.89625587464006 0.05642973078344 0.62212131901947 47.867 > 17 67 Ti 0.39625587464006 0.55642973078344 0.62212131901947 47.867 > 17 68 Ti 0.89625587464006 0.55642973078344 0.62212131901947 47.867 > 17 69 Ti 0.10374412535994 0.30642973078344 0.87787868098053 47.867 > 18 70 Ti 0.60374412535994 0.30642973078344 0.87787868098053 47.867 > 18 71 Ti 0.10374412535994 0.80642973078344 0.87787868098053 47.867 > 18 72 Ti 0.60374412535994 0.80642973078344 0.87787868098053 47.867 > 18 73 Ti 0.10374412535994 0.44357026921656 0.37787868098053 47.867 > 19 74 Ti 0.60374412535994 0.44357026921656 0.37787868098053 47.867 > 19 75 Ti 0.10374412535994 0.94357026921656 0.37787868098053 47.867 > 19 76 Ti 0.60374412535994 0.94357026921656 0.37787868098053 47.867 > 19 77 Ti 0.39625587464006 0.19357026921656 0.12212131901947 47.867 > 20 78 Ti 0.89625587464006 0.19357026921656 0.12212131901947 47.867 > 20 79 Ti 0.39625587464006 0.69357026921656 0.12212131901947 47.867 > 20 80 Ti 0.89625587464006 0.69357026921656 0.12212131901947 47.867 > 20 *81 S 0.41076740652854 0.44304802637874 0.53853526302355 32.065 > 21 82 S 0.91076740652854 0.44304802637874 0.53853526302355 32.065 > 21 83 S 0.41076740652854 0.94304802637874 0.53853526302355 32.065 > 21 84 S 0.91076740652854 0.94304802637874 0.53853526302355 32.065 > 21 85 S 0.08923259347146 0.19304802637874 0.96146473697645 32.065 > 22 86 S 0.58923259347146 0.19304802637874 0.96146473697645 32.065 > 22 87 S 0.08923259347146 0.69304802637874 0.96146473697645 32.065 > 22 88 S 0.58923259347146 0.69304802637874 0.96146473697645 32.065 > 22 89 S 0.08923259347146 0.05695197362126 0.46146473697645 32.065 > 23 90 S 0.58923259347146 0.05695197362126 0.46146473697645 32.065 > 23 91 S 0.08923259347146 0.55695197362126 0.46146473697645 32.065 > 23 92 S 0.58923259347146 0.55695197362126 0.46146473697645 32.065 > 23 93 S 0.41076740652854 0.30695197362126 0.03853526302355 32.065 > 24 94 S 0.91076740652854 0.30695197362126 0.03853526302355 32.065 > 24 95 S 0.41076740652854 0.80695197362126 0.03853526302355 32.065 > 24 96 S 0.91076740652854 0.80695197362126 0.03853526302355 32.065 > 24 *97 S 0.35096393650537 0.16786249808273 0.53469353336689 32.065 > 25 98 S 0.85096393650537 0.16786249808273 0.53469353336689 32.065 > 25 99 S 0.35096393650537 0.66786249808273 0.53469353336689 32.065 > 25 100 S 0.85096393650537 0.66786249808273 0.53469353336689 32.065 > 25 101 S 0.14903606349463 0.41786249808273 0.96530646663311 32.065 > 26 102 S 0.64903606349463 0.41786249808273 0.96530646663311 32.065 > 26 103 S 0.14903606349463 0.91786249808273 0.96530646663311 32.065 > 26 104 S 0.64903606349463 0.91786249808273 0.96530646663311 32.065 > 26 105 S 0.14903606349463 0.33213750191727 0.46530646663311 32.065 > 27 106 S 0.64903606349463 0.33213750191727 0.46530646663311 32.065 > 27 107 S 0.14903606349463 0.83213750191727 0.46530646663311 32.065 > 27 108 S 0.64903606349463 0.83213750191727 0.46530646663311 32.065 > 27 109 S 0.35096393650537 0.08213750191727 0.03469353336689 32.065 > 28 110 S 0.85096393650537 0.08213750191727 0.03469353336689 32.065 > 28 111 S 0.35096393650537 0.58213750191727 0.03469353336689 32.065 > 28 112 S 0.85096393650537 0.58213750191727 0.03469353336689 32.065 > 28 *113 S 0.30458345885532 0.02802727351526 0.70642765511651 32.065 > 29 114 S 0.80458345885532 0.02802727351526 0.70642765511651 32.065 > 29 115 S 0.30458345885532 0.52802727351526 0.70642765511651 32.065 > 29 116 S 0.80458345885532 0.52802727351526 0.70642765511651 32.065 > 29 117 S 0.19541654114468 0.27802727351526 0.79357234488349 32.065 > 30 118 S 0.69541654114468 0.27802727351526 0.79357234488349 32.065 > 30 119 S 0.19541654114468 0.77802727351526 0.79357234488349 32.065 > 30 120 S 0.69541654114468 0.77802727351526 0.79357234488349 32.065 > 30 121 S 0.19541654114468 0.47197272648474 0.29357234488348 32.065 > 31 122 S 0.69541654114468 0.47197272648474 0.29357234488348 32.065 > 31 123 S 0.19541654114468 0.97197272648474 0.29357234488348 32.065 > 31 124 S 0.69541654114468 0.97197272648474 0.29357234488348 32.065 > 31 125 S 0.30458345885532 0.22197272648474 0.20642765511652 32.065 > 32 126 S 0.80458345885532 0.22197272648474 0.20642765511652 32.065 > 32 127 S 0.30458345885532 0.72197272648474 0.20642765511652 32.065 > 32 128 S 0.80458345885532 0.72197272648474 0.20642765511652 32.065 > 32 *129 S 0.02478621364029 0.08743433092404 0.71327952393378 32.065 > 33 130 S 0.52478621364029 0.08743433092404 0.71327952393378 32.065 > 33 131 S 0.02478621364029 0.58743433092404 0.71327952393378 32.065 > 33 132 S 0.52478621364029 0.58743433092404 0.71327952393378 32.065 > 33 133 S 0.47521378635971 0.33743433092404 0.78672047606622 32.065 > 34 134 S 0.97521378635971 0.33743433092404 0.78672047606622 32.065 > 34 135 S 0.47521378635971 0.83743433092404 0.78672047606622 32.065 > 34 136 S 0.97521378635971 0.83743433092404 0.78672047606622 32.065 > 34 137 S 0.47521378635971 0.41256566907596 0.28672047606622 32.065 > 35 138 S 0.97521378635971 0.41256566907596 0.28672047606622 32.065 > 35 139 S 0.47521378635971 0.91256566907596 0.28672047606622 32.065 > 35 140 S 0.97521378635971 0.91256566907596 0.28672047606622 32.065 > 35 141 S 0.02478621364029 0.16256566907596 0.21327952393378 32.065 > 36 142 S 0.52478621364029 0.16256566907596 0.21327952393378 32.065 > 36 143 S 0.02478621364029 0.66256566907596 0.21327952393378 32.065 > 36 144 S 0.52478621364029 0.66256566907596 0.21327952393378 32.065 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6603006 0.0000000 -0.0235944 0.0000000 8.6064309 0.0000000 -0.0235982 0.0000000 7.7953311 -------------------------- Born effective charges -------------------------- 1 Tl 2.1280620 0.4521610 0.1492063 0.3958338 2.2678600 -0.0385923 0.2429693 -0.0017602 1.8538620 2 Tl 2.1280620 -0.4521610 0.1492063 -0.3958338 2.2678600 0.0385923 0.2429693 0.0017602 1.8538620 3 Tl 2.1280620 0.4521610 0.1492063 0.3958338 2.2678600 -0.0385923 0.2429693 -0.0017602 1.8538620 4 Tl 2.1280620 -0.4521610 0.1492063 -0.3958338 2.2678600 0.0385923 0.2429693 0.0017602 1.8538620 5 Tl 2.2815811 -0.3456879 -0.3479444 -0.4141616 1.6686745 -0.0609442 -0.3822611 -0.0899899 1.9462000 6 Tl 2.2815811 0.3456879 -0.3479444 0.4141616 1.6686745 0.0609442 -0.3822611 0.0899899 1.9462000 7 Tl 2.2815811 -0.3456879 -0.3479444 -0.4141616 1.6686745 -0.0609442 -0.3822611 -0.0899899 1.9462000 8 Tl 2.2815811 0.3456879 -0.3479444 0.4141616 1.6686745 0.0609442 -0.3822611 0.0899899 1.9462000 9 Tl 2.3291514 -0.4278514 0.0133615 -0.3904479 2.1164161 0.0983372 0.0935347 0.0616017 1.7025856 10 Tl 2.3291514 0.4278514 0.0133615 0.3904479 2.1164161 -0.0983372 0.0935347 -0.0616017 1.7025856 11 Tl 2.3291514 -0.4278514 0.0133615 -0.3904479 2.1164161 0.0983372 0.0935347 0.0616017 1.7025856 12 Tl 2.3291514 0.4278514 0.0133615 0.3904479 2.1164161 -0.0983372 0.0935347 -0.0616017 1.7025856 13 Tl 1.6575517 0.5109202 0.2676104 0.3683135 2.5309911 0.2573160 0.1610442 0.2493193 1.9137991 14 Tl 1.6575517 -0.5109202 0.2676104 -0.3683135 2.5309911 -0.2573160 0.1610442 -0.2493193 1.9137991 15 Tl 1.6575517 0.5109202 0.2676104 0.3683135 2.5309911 0.2573160 0.1610442 0.2493193 1.9137991 16 Tl 1.6575517 -0.5109202 0.2676104 -0.3683135 2.5309911 -0.2573160 0.1610442 -0.2493193 1.9137991 17 Ti 2.0059520 -0.1171385 -0.0853726 0.0144772 2.0369290 -0.0114664 0.0794703 0.1278451 1.8852572 18 Ti 2.0059520 0.1171385 -0.0853726 -0.0144772 2.0369290 0.0114664 0.0794703 -0.1278451 1.8852572 19 Ti 2.0059520 -0.1171385 -0.0853726 0.0144772 2.0369290 -0.0114664 0.0794703 0.1278451 1.8852572 20 Ti 2.0059520 0.1171385 -0.0853726 -0.0144772 2.0369290 0.0114664 0.0794703 -0.1278451 1.8852572 21 S -1.9682510 -0.1004284 0.4165945 -0.0571584 -3.0631339 -0.7787363 0.2839927 -0.6497980 -2.4769953 22 S -1.9682510 0.1004284 0.4165945 0.0571584 -3.0631339 0.7787363 0.2839927 0.6497980 -2.4769953 23 S -1.9682510 -0.1004284 0.4165945 -0.0571584 -3.0631339 -0.7787363 0.2839927 -0.6497980 -2.4769953 24 S -1.9682510 0.1004284 0.4165945 0.0571584 -3.0631339 0.7787363 0.2839927 0.6497980 -2.4769953 25 S -2.3423771 0.2800635 -0.4153419 0.2918307 -2.9658430 0.8707963 -0.3436273 0.7111307 -2.1796852 26 S -2.3423771 -0.2800635 -0.4153419 -0.2918307 -2.9658430 -0.8707963 -0.3436273 -0.7111307 -2.1796852 27 S -2.3423771 0.2800635 -0.4153419 0.2918307 -2.9658430 0.8707963 -0.3436273 0.7111307 -2.1796852 28 S -2.3423771 -0.2800635 -0.4153419 -0.2918307 -2.9658430 -0.8707963 -0.3436273 -0.7111307 -2.1796852 29 S -3.0286531 -0.1682744 0.9686518 -0.0895566 -2.3151327 0.5401777 0.6259338 0.3544524 -2.0516089 30 S -3.0286531 0.1682744 0.9686518 0.0895566 -2.3151327 -0.5401777 0.6259338 -0.3544524 -2.0516089 31 S -3.0286531 -0.1682744 0.9686518 -0.0895566 -2.3151327 0.5401777 0.6259338 0.3544524 -2.0516089 32 S -3.0286531 0.1682744 0.9686518 0.0895566 -2.3151327 -0.5401777 0.6259338 -0.3544524 -2.0516089 33 S -3.0630169 -0.5248193 -0.9667655 -0.4897221 -2.2767610 -0.1407071 -0.7610566 -0.0988486 -2.5934145 34 S -3.0630169 0.5248193 -0.9667655 0.4897221 -2.2767610 0.1407071 -0.7610566 0.0988486 -2.5934145 35 S -3.0630169 -0.5248193 -0.9667655 -0.4897221 -2.2767610 -0.1407071 -0.7610566 -0.0988486 -2.5934145 36 S -3.0630169 0.5248193 -0.9667655 0.4897221 -2.2767610 0.1407071 -0.7610566 0.0988486 -2.5934145 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (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: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (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: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 3.479 Solver_block: 200 / 1120 - Time: 3.022 Solver_block: 300 / 1120 - Time: 3.465 Solver_block: 400 / 1120 - Time: 3.256 Solver_block: 500 / 1120 - Time: 3.438 Solver_block: 600 / 1120 - Time: 3.228 Solver_block: 700 / 1120 - Time: 2.882 Solver_block: 800 / 1120 - Time: 3.449 Solver_block: 900 / 1120 - Time: 3.326 Solver_block: 1000 / 1120 - Time: 3.587 Solver_block: 1100 / 1120 - Time: 4.237 Solver_block: 1120 / 1120 - Time: 0.534 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 39.068 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (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: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (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: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:06:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:06:03]------------------------- 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.201603850273665 0.000000000000000 0.000000000000000 b 0.000000000000000 8.067501739999999 0.000000000000000 c -3.804094662579683 0.000000000000000 14.649967646647474 Atomic positions (fractional): 1 Tl 0.39063684796145 0.28881201394824 0.35737324808977 204.383 2 Tl 0.60936315203855 0.78881201394824 0.14262675191023 204.383 3 Tl 0.60936315203855 0.71118798605176 0.64262675191023 204.383 4 Tl 0.39063684796145 0.21118798605176 0.85737324808977 204.383 5 Tl 0.80950463195306 0.10360266989686 0.37383096895067 204.383 6 Tl 0.19049536804694 0.60360266989686 0.12616903104933 204.383 7 Tl 0.19049536804694 0.89639733010314 0.62616903104933 204.383 8 Tl 0.80950463195306 0.39639733010314 0.87383096895067 204.383 9 Tl 0.59743535152549 0.67373436821363 0.39106119057571 204.383 10 Tl 0.40256464847451 0.17373436821363 0.10893880942429 204.383 11 Tl 0.40256464847451 0.32626563178637 0.60893880942429 204.383 12 Tl 0.59743535152549 0.82626563178637 0.89106119057571 204.383 13 Tl 0.97029378031274 0.49671279763970 0.37201903300410 204.383 14 Tl 0.02970621968726 0.99671279763970 0.12798096699590 204.383 15 Tl 0.02970621968726 0.50328720236030 0.62798096699590 204.383 16 Tl 0.97029378031274 0.00328720236030 0.87201903300410 204.383 17 Ti 0.79251174928012 0.11285946156688 0.62212131901947 47.867 18 Ti 0.20748825071988 0.61285946156688 0.87787868098053 47.867 19 Ti 0.20748825071988 0.88714053843312 0.37787868098053 47.867 20 Ti 0.79251174928012 0.38714053843312 0.12212131901947 47.867 21 S 0.82153481305709 0.88609605275748 0.53853526302355 32.065 22 S 0.17846518694291 0.38609605275748 0.96146473697645 32.065 23 S 0.17846518694291 0.11390394724253 0.46146473697645 32.065 24 S 0.82153481305709 0.61390394724252 0.03853526302355 32.065 25 S 0.70192787301073 0.33572499616545 0.53469353336689 32.065 26 S 0.29807212698927 0.83572499616545 0.96530646663311 32.065 27 S 0.29807212698927 0.66427500383455 0.46530646663311 32.065 28 S 0.70192787301073 0.16427500383455 0.03469353336689 32.065 29 S 0.60916691771063 0.05605454703052 0.70642765511651 32.065 30 S 0.39083308228937 0.55605454703052 0.79357234488349 32.065 31 S 0.39083308228937 0.94394545296948 0.29357234488348 32.065 32 S 0.60916691771063 0.44394545296948 0.20642765511652 32.065 33 S 0.04957242728059 0.17486866184808 0.71327952393378 32.065 34 S 0.95042757271941 0.67486866184808 0.78672047606622 32.065 35 S 0.95042757271941 0.82513133815192 0.28672047606622 32.065 36 S 0.04957242728059 0.32513133815192 0.21327952393378 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.403207700547330 0.000000000000000 0.000000000000000 b 0.000000000000000 16.135003479999998 0.000000000000000 c -3.804094662579683 0.000000000000000 14.649967646647474 Atomic positions (fractional): 1 Tl 0.19531842398072 0.14440600697412 0.35737324808977 204.383 > 1 2 Tl 0.69531842398072 0.14440600697412 0.35737324808977 204.383 > 1 3 Tl 0.19531842398072 0.64440600697412 0.35737324808977 204.383 > 1 4 Tl 0.69531842398072 0.64440600697412 0.35737324808977 204.383 > 1 5 Tl 0.30468157601928 0.39440600697412 0.14262675191023 204.383 > 5 6 Tl 0.80468157601928 0.39440600697412 0.14262675191023 204.383 > 5 7 Tl 0.30468157601928 0.89440600697412 0.14262675191023 204.383 > 5 8 Tl 0.80468157601928 0.89440600697412 0.14262675191023 204.383 > 5 9 Tl 0.30468157601928 0.35559399302588 0.64262675191023 204.383 > 9 10 Tl 0.80468157601928 0.35559399302588 0.64262675191023 204.383 > 9 11 Tl 0.30468157601928 0.85559399302588 0.64262675191023 204.383 > 9 12 Tl 0.80468157601928 0.85559399302588 0.64262675191023 204.383 > 9 13 Tl 0.19531842398072 0.10559399302588 0.85737324808977 204.383 > 13 14 Tl 0.69531842398072 0.10559399302588 0.85737324808977 204.383 > 13 15 Tl 0.19531842398072 0.60559399302588 0.85737324808977 204.383 > 13 16 Tl 0.69531842398072 0.60559399302588 0.85737324808977 204.383 > 13 17 Tl 0.40475231597653 0.05180133494843 0.37383096895067 204.383 > 17 18 Tl 0.90475231597653 0.05180133494843 0.37383096895067 204.383 > 17 19 Tl 0.40475231597653 0.55180133494843 0.37383096895067 204.383 > 17 20 Tl 0.90475231597653 0.55180133494843 0.37383096895067 204.383 > 17 21 Tl 0.09524768402347 0.30180133494843 0.12616903104933 204.383 > 21 22 Tl 0.59524768402347 0.30180133494843 0.12616903104933 204.383 > 21 23 Tl 0.09524768402347 0.80180133494843 0.12616903104933 204.383 > 21 24 Tl 0.59524768402347 0.80180133494843 0.12616903104933 204.383 > 21 25 Tl 0.09524768402347 0.44819866505157 0.62616903104933 204.383 > 25 26 Tl 0.59524768402347 0.44819866505157 0.62616903104933 204.383 > 25 27 Tl 0.09524768402347 0.94819866505157 0.62616903104933 204.383 > 25 28 Tl 0.59524768402347 0.94819866505157 0.62616903104933 204.383 > 25 29 Tl 0.40475231597653 0.19819866505157 0.87383096895067 204.383 > 29 30 Tl 0.90475231597653 0.19819866505157 0.87383096895067 204.383 > 29 31 Tl 0.40475231597653 0.69819866505157 0.87383096895067 204.383 > 29 32 Tl 0.90475231597653 0.69819866505157 0.87383096895067 204.383 > 29 33 Tl 0.29871767576275 0.33686718410681 0.39106119057571 204.383 > 33 34 Tl 0.79871767576275 0.33686718410681 0.39106119057571 204.383 > 33 35 Tl 0.29871767576275 0.83686718410681 0.39106119057571 204.383 > 33 36 Tl 0.79871767576275 0.83686718410681 0.39106119057571 204.383 > 33 37 Tl 0.20128232423725 0.08686718410681 0.10893880942429 204.383 > 37 38 Tl 0.70128232423725 0.08686718410681 0.10893880942429 204.383 > 37 39 Tl 0.20128232423725 0.58686718410681 0.10893880942429 204.383 > 37 40 Tl 0.70128232423725 0.58686718410681 0.10893880942429 204.383 > 37 41 Tl 0.20128232423725 0.16313281589319 0.60893880942429 204.383 > 41 42 Tl 0.70128232423725 0.16313281589319 0.60893880942429 204.383 > 41 43 Tl 0.20128232423725 0.66313281589319 0.60893880942429 204.383 > 41 44 Tl 0.70128232423725 0.66313281589319 0.60893880942429 204.383 > 41 45 Tl 0.29871767576275 0.41313281589319 0.89106119057571 204.383 > 45 46 Tl 0.79871767576275 0.41313281589319 0.89106119057571 204.383 > 45 47 Tl 0.29871767576275 0.91313281589319 0.89106119057571 204.383 > 45 48 Tl 0.79871767576275 0.91313281589319 0.89106119057571 204.383 > 45 49 Tl 0.48514689015637 0.24835639881985 0.37201903300410 204.383 > 49 50 Tl 0.98514689015637 0.24835639881985 0.37201903300410 204.383 > 49 51 Tl 0.48514689015637 0.74835639881985 0.37201903300410 204.383 > 49 52 Tl 0.98514689015637 0.74835639881985 0.37201903300410 204.383 > 49 53 Tl 0.01485310984363 0.49835639881985 0.12798096699590 204.383 > 53 54 Tl 0.51485310984363 0.49835639881985 0.12798096699590 204.383 > 53 55 Tl 0.01485310984363 0.99835639881985 0.12798096699590 204.383 > 53 56 Tl 0.51485310984363 0.99835639881985 0.12798096699590 204.383 > 53 57 Tl 0.01485310984363 0.25164360118015 0.62798096699590 204.383 > 57 58 Tl 0.51485310984363 0.25164360118015 0.62798096699590 204.383 > 57 59 Tl 0.01485310984363 0.75164360118015 0.62798096699590 204.383 > 57 60 Tl 0.51485310984363 0.75164360118015 0.62798096699590 204.383 > 57 61 Tl 0.48514689015637 0.00164360118015 0.87201903300410 204.383 > 61 62 Tl 0.98514689015637 0.00164360118015 0.87201903300410 204.383 > 61 63 Tl 0.48514689015637 0.50164360118015 0.87201903300410 204.383 > 61 64 Tl 0.98514689015637 0.50164360118015 0.87201903300410 204.383 > 61 65 Ti 0.39625587464006 0.05642973078344 0.62212131901947 47.867 > 65 66 Ti 0.89625587464006 0.05642973078344 0.62212131901947 47.867 > 65 67 Ti 0.39625587464006 0.55642973078344 0.62212131901947 47.867 > 65 68 Ti 0.89625587464006 0.55642973078344 0.62212131901947 47.867 > 65 69 Ti 0.10374412535994 0.30642973078344 0.87787868098053 47.867 > 69 70 Ti 0.60374412535994 0.30642973078344 0.87787868098053 47.867 > 69 71 Ti 0.10374412535994 0.80642973078344 0.87787868098053 47.867 > 69 72 Ti 0.60374412535994 0.80642973078344 0.87787868098053 47.867 > 69 73 Ti 0.10374412535994 0.44357026921656 0.37787868098053 47.867 > 73 74 Ti 0.60374412535994 0.44357026921656 0.37787868098053 47.867 > 73 75 Ti 0.10374412535994 0.94357026921656 0.37787868098053 47.867 > 73 76 Ti 0.60374412535994 0.94357026921656 0.37787868098053 47.867 > 73 77 Ti 0.39625587464006 0.19357026921656 0.12212131901947 47.867 > 77 78 Ti 0.89625587464006 0.19357026921656 0.12212131901947 47.867 > 77 79 Ti 0.39625587464006 0.69357026921656 0.12212131901947 47.867 > 77 80 Ti 0.89625587464006 0.69357026921656 0.12212131901947 47.867 > 77 81 S 0.41076740652854 0.44304802637874 0.53853526302355 32.065 > 81 82 S 0.91076740652854 0.44304802637874 0.53853526302355 32.065 > 81 83 S 0.41076740652854 0.94304802637874 0.53853526302355 32.065 > 81 84 S 0.91076740652854 0.94304802637874 0.53853526302355 32.065 > 81 85 S 0.08923259347146 0.19304802637874 0.96146473697645 32.065 > 85 86 S 0.58923259347146 0.19304802637874 0.96146473697645 32.065 > 85 87 S 0.08923259347146 0.69304802637874 0.96146473697645 32.065 > 85 88 S 0.58923259347146 0.69304802637874 0.96146473697645 32.065 > 85 89 S 0.08923259347146 0.05695197362126 0.46146473697645 32.065 > 89 90 S 0.58923259347146 0.05695197362126 0.46146473697645 32.065 > 89 91 S 0.08923259347146 0.55695197362126 0.46146473697645 32.065 > 89 92 S 0.58923259347146 0.55695197362126 0.46146473697645 32.065 > 89 93 S 0.41076740652854 0.30695197362126 0.03853526302355 32.065 > 93 94 S 0.91076740652854 0.30695197362126 0.03853526302355 32.065 > 93 95 S 0.41076740652854 0.80695197362126 0.03853526302355 32.065 > 93 96 S 0.91076740652854 0.80695197362126 0.03853526302355 32.065 > 93 97 S 0.35096393650537 0.16786249808273 0.53469353336689 32.065 > 97 98 S 0.85096393650537 0.16786249808273 0.53469353336689 32.065 > 97 99 S 0.35096393650537 0.66786249808273 0.53469353336689 32.065 > 97 100 S 0.85096393650537 0.66786249808273 0.53469353336689 32.065 > 97 101 S 0.14903606349463 0.41786249808273 0.96530646663311 32.065 > 101 102 S 0.64903606349463 0.41786249808273 0.96530646663311 32.065 > 101 103 S 0.14903606349463 0.91786249808273 0.96530646663311 32.065 > 101 104 S 0.64903606349463 0.91786249808273 0.96530646663311 32.065 > 101 105 S 0.14903606349463 0.33213750191727 0.46530646663311 32.065 > 105 106 S 0.64903606349463 0.33213750191727 0.46530646663311 32.065 > 105 107 S 0.14903606349463 0.83213750191727 0.46530646663311 32.065 > 105 108 S 0.64903606349463 0.83213750191727 0.46530646663311 32.065 > 105 109 S 0.35096393650537 0.08213750191727 0.03469353336689 32.065 > 109 110 S 0.85096393650537 0.08213750191727 0.03469353336689 32.065 > 109 111 S 0.35096393650537 0.58213750191727 0.03469353336689 32.065 > 109 112 S 0.85096393650537 0.58213750191727 0.03469353336689 32.065 > 109 113 S 0.30458345885532 0.02802727351526 0.70642765511651 32.065 > 113 114 S 0.80458345885532 0.02802727351526 0.70642765511651 32.065 > 113 115 S 0.30458345885532 0.52802727351526 0.70642765511651 32.065 > 113 116 S 0.80458345885532 0.52802727351526 0.70642765511651 32.065 > 113 117 S 0.19541654114468 0.27802727351526 0.79357234488349 32.065 > 117 118 S 0.69541654114468 0.27802727351526 0.79357234488349 32.065 > 117 119 S 0.19541654114468 0.77802727351526 0.79357234488349 32.065 > 117 120 S 0.69541654114468 0.77802727351526 0.79357234488349 32.065 > 117 121 S 0.19541654114468 0.47197272648474 0.29357234488348 32.065 > 121 122 S 0.69541654114468 0.47197272648474 0.29357234488348 32.065 > 121 123 S 0.19541654114468 0.97197272648474 0.29357234488348 32.065 > 121 124 S 0.69541654114468 0.97197272648474 0.29357234488348 32.065 > 121 125 S 0.30458345885532 0.22197272648474 0.20642765511652 32.065 > 125 126 S 0.80458345885532 0.22197272648474 0.20642765511652 32.065 > 125 127 S 0.30458345885532 0.72197272648474 0.20642765511652 32.065 > 125 128 S 0.80458345885532 0.72197272648474 0.20642765511652 32.065 > 125 129 S 0.02478621364029 0.08743433092404 0.71327952393378 32.065 > 129 130 S 0.52478621364029 0.08743433092404 0.71327952393378 32.065 > 129 131 S 0.02478621364029 0.58743433092404 0.71327952393378 32.065 > 129 132 S 0.52478621364029 0.58743433092404 0.71327952393378 32.065 > 129 133 S 0.47521378635971 0.33743433092404 0.78672047606622 32.065 > 133 134 S 0.97521378635971 0.33743433092404 0.78672047606622 32.065 > 133 135 S 0.47521378635971 0.83743433092404 0.78672047606622 32.065 > 133 136 S 0.97521378635971 0.83743433092404 0.78672047606622 32.065 > 133 137 S 0.47521378635971 0.41256566907596 0.28672047606622 32.065 > 137 138 S 0.97521378635971 0.41256566907596 0.28672047606622 32.065 > 137 139 S 0.47521378635971 0.91256566907596 0.28672047606622 32.065 > 137 140 S 0.97521378635971 0.91256566907596 0.28672047606622 32.065 > 137 141 S 0.02478621364029 0.16256566907596 0.21327952393378 32.065 > 141 142 S 0.52478621364029 0.16256566907596 0.21327952393378 32.065 > 141 143 S 0.02478621364029 0.66256566907596 0.21327952393378 32.065 > 141 144 S 0.52478621364029 0.66256566907596 0.21327952393378 32.065 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6603006 0.0000000 -0.0235944 0.0000000 8.6064309 0.0000000 -0.0235982 0.0000000 7.7953311 -------------------------- Born effective charges -------------------------- 1 Tl 2.1280620 0.4521610 0.1492063 0.3958338 2.2678600 -0.0385923 0.2429693 -0.0017602 1.8538620 2 Tl 2.1280620 -0.4521610 0.1492063 -0.3958338 2.2678600 0.0385923 0.2429693 0.0017602 1.8538620 3 Tl 2.1280620 0.4521610 0.1492063 0.3958338 2.2678600 -0.0385923 0.2429693 -0.0017602 1.8538620 4 Tl 2.1280620 -0.4521610 0.1492063 -0.3958338 2.2678600 0.0385923 0.2429693 0.0017602 1.8538620 5 Tl 2.2815811 -0.3456879 -0.3479444 -0.4141616 1.6686745 -0.0609442 -0.3822611 -0.0899899 1.9462000 6 Tl 2.2815811 0.3456879 -0.3479444 0.4141616 1.6686745 0.0609442 -0.3822611 0.0899899 1.9462000 7 Tl 2.2815811 -0.3456879 -0.3479444 -0.4141616 1.6686745 -0.0609442 -0.3822611 -0.0899899 1.9462000 8 Tl 2.2815811 0.3456879 -0.3479444 0.4141616 1.6686745 0.0609442 -0.3822611 0.0899899 1.9462000 9 Tl 2.3291514 -0.4278514 0.0133615 -0.3904479 2.1164161 0.0983372 0.0935347 0.0616017 1.7025856 10 Tl 2.3291514 0.4278514 0.0133615 0.3904479 2.1164161 -0.0983372 0.0935347 -0.0616017 1.7025856 11 Tl 2.3291514 -0.4278514 0.0133615 -0.3904479 2.1164161 0.0983372 0.0935347 0.0616017 1.7025856 12 Tl 2.3291514 0.4278514 0.0133615 0.3904479 2.1164161 -0.0983372 0.0935347 -0.0616017 1.7025856 13 Tl 1.6575517 0.5109202 0.2676104 0.3683135 2.5309911 0.2573160 0.1610442 0.2493193 1.9137991 14 Tl 1.6575517 -0.5109202 0.2676104 -0.3683135 2.5309911 -0.2573160 0.1610442 -0.2493193 1.9137991 15 Tl 1.6575517 0.5109202 0.2676104 0.3683135 2.5309911 0.2573160 0.1610442 0.2493193 1.9137991 16 Tl 1.6575517 -0.5109202 0.2676104 -0.3683135 2.5309911 -0.2573160 0.1610442 -0.2493193 1.9137991 17 Ti 2.0059520 -0.1171385 -0.0853726 0.0144772 2.0369290 -0.0114664 0.0794703 0.1278451 1.8852572 18 Ti 2.0059520 0.1171385 -0.0853726 -0.0144772 2.0369290 0.0114664 0.0794703 -0.1278451 1.8852572 19 Ti 2.0059520 -0.1171385 -0.0853726 0.0144772 2.0369290 -0.0114664 0.0794703 0.1278451 1.8852572 20 Ti 2.0059520 0.1171385 -0.0853726 -0.0144772 2.0369290 0.0114664 0.0794703 -0.1278451 1.8852572 21 S -1.9682510 -0.1004284 0.4165945 -0.0571584 -3.0631339 -0.7787363 0.2839927 -0.6497980 -2.4769953 22 S -1.9682510 0.1004284 0.4165945 0.0571584 -3.0631339 0.7787363 0.2839927 0.6497980 -2.4769953 23 S -1.9682510 -0.1004284 0.4165945 -0.0571584 -3.0631339 -0.7787363 0.2839927 -0.6497980 -2.4769953 24 S -1.9682510 0.1004284 0.4165945 0.0571584 -3.0631339 0.7787363 0.2839927 0.6497980 -2.4769953 25 S -2.3423771 0.2800635 -0.4153419 0.2918307 -2.9658430 0.8707963 -0.3436273 0.7111307 -2.1796852 26 S -2.3423771 -0.2800635 -0.4153419 -0.2918307 -2.9658430 -0.8707963 -0.3436273 -0.7111307 -2.1796852 27 S -2.3423771 0.2800635 -0.4153419 0.2918307 -2.9658430 0.8707963 -0.3436273 0.7111307 -2.1796852 28 S -2.3423771 -0.2800635 -0.4153419 -0.2918307 -2.9658430 -0.8707963 -0.3436273 -0.7111307 -2.1796852 29 S -3.0286531 -0.1682744 0.9686518 -0.0895566 -2.3151327 0.5401777 0.6259338 0.3544524 -2.0516089 30 S -3.0286531 0.1682744 0.9686518 0.0895566 -2.3151327 -0.5401777 0.6259338 -0.3544524 -2.0516089 31 S -3.0286531 -0.1682744 0.9686518 -0.0895566 -2.3151327 0.5401777 0.6259338 0.3544524 -2.0516089 32 S -3.0286531 0.1682744 0.9686518 0.0895566 -2.3151327 -0.5401777 0.6259338 -0.3544524 -2.0516089 33 S -3.0630169 -0.5248193 -0.9667655 -0.4897221 -2.2767610 -0.1407071 -0.7610566 -0.0988486 -2.5934145 34 S -3.0630169 0.5248193 -0.9667655 0.4897221 -2.2767610 0.1407071 -0.7610566 0.0988486 -2.5934145 35 S -3.0630169 -0.5248193 -0.9667655 -0.4897221 -2.2767610 -0.1407071 -0.7610566 -0.0988486 -2.5934145 36 S -3.0630169 0.5248193 -0.9667655 0.4897221 -2.2767610 0.1407071 -0.7610566 0.0988486 -2.5934145 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:07:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:07:09]------------------------- 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.201603850273665 0.000000000000000 0.000000000000000 b 0.000000000000000 8.067501739999999 0.000000000000000 c -3.804094662579683 0.000000000000000 14.649967646647474 Atomic positions (fractional): 1 Tl 0.39063684796145 0.28881201394824 0.35737324808977 204.383 2 Tl 0.60936315203855 0.78881201394824 0.14262675191023 204.383 3 Tl 0.60936315203855 0.71118798605176 0.64262675191023 204.383 4 Tl 0.39063684796145 0.21118798605176 0.85737324808977 204.383 5 Tl 0.80950463195306 0.10360266989686 0.37383096895067 204.383 6 Tl 0.19049536804694 0.60360266989686 0.12616903104933 204.383 7 Tl 0.19049536804694 0.89639733010314 0.62616903104933 204.383 8 Tl 0.80950463195306 0.39639733010314 0.87383096895067 204.383 9 Tl 0.59743535152549 0.67373436821363 0.39106119057571 204.383 10 Tl 0.40256464847451 0.17373436821363 0.10893880942429 204.383 11 Tl 0.40256464847451 0.32626563178637 0.60893880942429 204.383 12 Tl 0.59743535152549 0.82626563178637 0.89106119057571 204.383 13 Tl 0.97029378031274 0.49671279763970 0.37201903300410 204.383 14 Tl 0.02970621968726 0.99671279763970 0.12798096699590 204.383 15 Tl 0.02970621968726 0.50328720236030 0.62798096699590 204.383 16 Tl 0.97029378031274 0.00328720236030 0.87201903300410 204.383 17 Ti 0.79251174928012 0.11285946156688 0.62212131901947 47.867 18 Ti 0.20748825071988 0.61285946156688 0.87787868098053 47.867 19 Ti 0.20748825071988 0.88714053843312 0.37787868098053 47.867 20 Ti 0.79251174928012 0.38714053843312 0.12212131901947 47.867 21 S 0.82153481305709 0.88609605275748 0.53853526302355 32.065 22 S 0.17846518694291 0.38609605275748 0.96146473697645 32.065 23 S 0.17846518694291 0.11390394724253 0.46146473697645 32.065 24 S 0.82153481305709 0.61390394724252 0.03853526302355 32.065 25 S 0.70192787301073 0.33572499616545 0.53469353336689 32.065 26 S 0.29807212698927 0.83572499616545 0.96530646663311 32.065 27 S 0.29807212698927 0.66427500383455 0.46530646663311 32.065 28 S 0.70192787301073 0.16427500383455 0.03469353336689 32.065 29 S 0.60916691771063 0.05605454703052 0.70642765511651 32.065 30 S 0.39083308228937 0.55605454703052 0.79357234488349 32.065 31 S 0.39083308228937 0.94394545296948 0.29357234488348 32.065 32 S 0.60916691771063 0.44394545296948 0.20642765511652 32.065 33 S 0.04957242728059 0.17486866184808 0.71327952393378 32.065 34 S 0.95042757271941 0.67486866184808 0.78672047606622 32.065 35 S 0.95042757271941 0.82513133815192 0.28672047606622 32.065 36 S 0.04957242728059 0.32513133815192 0.21327952393378 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.403207700547330 0.000000000000000 0.000000000000000 b 0.000000000000000 16.135003479999998 0.000000000000000 c -3.804094662579683 0.000000000000000 14.649967646647474 Atomic positions (fractional): 1 Tl 0.19531842398072 0.14440600697412 0.35737324808977 204.383 > 1 2 Tl 0.69531842398072 0.14440600697412 0.35737324808977 204.383 > 1 3 Tl 0.19531842398072 0.64440600697412 0.35737324808977 204.383 > 1 4 Tl 0.69531842398072 0.64440600697412 0.35737324808977 204.383 > 1 5 Tl 0.30468157601928 0.39440600697412 0.14262675191023 204.383 > 5 6 Tl 0.80468157601928 0.39440600697412 0.14262675191023 204.383 > 5 7 Tl 0.30468157601928 0.89440600697412 0.14262675191023 204.383 > 5 8 Tl 0.80468157601928 0.89440600697412 0.14262675191023 204.383 > 5 9 Tl 0.30468157601928 0.35559399302588 0.64262675191023 204.383 > 9 10 Tl 0.80468157601928 0.35559399302588 0.64262675191023 204.383 > 9 11 Tl 0.30468157601928 0.85559399302588 0.64262675191023 204.383 > 9 12 Tl 0.80468157601928 0.85559399302588 0.64262675191023 204.383 > 9 13 Tl 0.19531842398072 0.10559399302588 0.85737324808977 204.383 > 13 14 Tl 0.69531842398072 0.10559399302588 0.85737324808977 204.383 > 13 15 Tl 0.19531842398072 0.60559399302588 0.85737324808977 204.383 > 13 16 Tl 0.69531842398072 0.60559399302588 0.85737324808977 204.383 > 13 17 Tl 0.40475231597653 0.05180133494843 0.37383096895067 204.383 > 17 18 Tl 0.90475231597653 0.05180133494843 0.37383096895067 204.383 > 17 19 Tl 0.40475231597653 0.55180133494843 0.37383096895067 204.383 > 17 20 Tl 0.90475231597653 0.55180133494843 0.37383096895067 204.383 > 17 21 Tl 0.09524768402347 0.30180133494843 0.12616903104933 204.383 > 21 22 Tl 0.59524768402347 0.30180133494843 0.12616903104933 204.383 > 21 23 Tl 0.09524768402347 0.80180133494843 0.12616903104933 204.383 > 21 24 Tl 0.59524768402347 0.80180133494843 0.12616903104933 204.383 > 21 25 Tl 0.09524768402347 0.44819866505157 0.62616903104933 204.383 > 25 26 Tl 0.59524768402347 0.44819866505157 0.62616903104933 204.383 > 25 27 Tl 0.09524768402347 0.94819866505157 0.62616903104933 204.383 > 25 28 Tl 0.59524768402347 0.94819866505157 0.62616903104933 204.383 > 25 29 Tl 0.40475231597653 0.19819866505157 0.87383096895067 204.383 > 29 30 Tl 0.90475231597653 0.19819866505157 0.87383096895067 204.383 > 29 31 Tl 0.40475231597653 0.69819866505157 0.87383096895067 204.383 > 29 32 Tl 0.90475231597653 0.69819866505157 0.87383096895067 204.383 > 29 33 Tl 0.29871767576275 0.33686718410681 0.39106119057571 204.383 > 33 34 Tl 0.79871767576275 0.33686718410681 0.39106119057571 204.383 > 33 35 Tl 0.29871767576275 0.83686718410681 0.39106119057571 204.383 > 33 36 Tl 0.79871767576275 0.83686718410681 0.39106119057571 204.383 > 33 37 Tl 0.20128232423725 0.08686718410681 0.10893880942429 204.383 > 37 38 Tl 0.70128232423725 0.08686718410681 0.10893880942429 204.383 > 37 39 Tl 0.20128232423725 0.58686718410681 0.10893880942429 204.383 > 37 40 Tl 0.70128232423725 0.58686718410681 0.10893880942429 204.383 > 37 41 Tl 0.20128232423725 0.16313281589319 0.60893880942429 204.383 > 41 42 Tl 0.70128232423725 0.16313281589319 0.60893880942429 204.383 > 41 43 Tl 0.20128232423725 0.66313281589319 0.60893880942429 204.383 > 41 44 Tl 0.70128232423725 0.66313281589319 0.60893880942429 204.383 > 41 45 Tl 0.29871767576275 0.41313281589319 0.89106119057571 204.383 > 45 46 Tl 0.79871767576275 0.41313281589319 0.89106119057571 204.383 > 45 47 Tl 0.29871767576275 0.91313281589319 0.89106119057571 204.383 > 45 48 Tl 0.79871767576275 0.91313281589319 0.89106119057571 204.383 > 45 49 Tl 0.48514689015637 0.24835639881985 0.37201903300410 204.383 > 49 50 Tl 0.98514689015637 0.24835639881985 0.37201903300410 204.383 > 49 51 Tl 0.48514689015637 0.74835639881985 0.37201903300410 204.383 > 49 52 Tl 0.98514689015637 0.74835639881985 0.37201903300410 204.383 > 49 53 Tl 0.01485310984363 0.49835639881985 0.12798096699590 204.383 > 53 54 Tl 0.51485310984363 0.49835639881985 0.12798096699590 204.383 > 53 55 Tl 0.01485310984363 0.99835639881985 0.12798096699590 204.383 > 53 56 Tl 0.51485310984363 0.99835639881985 0.12798096699590 204.383 > 53 57 Tl 0.01485310984363 0.25164360118015 0.62798096699590 204.383 > 57 58 Tl 0.51485310984363 0.25164360118015 0.62798096699590 204.383 > 57 59 Tl 0.01485310984363 0.75164360118015 0.62798096699590 204.383 > 57 60 Tl 0.51485310984363 0.75164360118015 0.62798096699590 204.383 > 57 61 Tl 0.48514689015637 0.00164360118015 0.87201903300410 204.383 > 61 62 Tl 0.98514689015637 0.00164360118015 0.87201903300410 204.383 > 61 63 Tl 0.48514689015637 0.50164360118015 0.87201903300410 204.383 > 61 64 Tl 0.98514689015637 0.50164360118015 0.87201903300410 204.383 > 61 65 Ti 0.39625587464006 0.05642973078344 0.62212131901947 47.867 > 65 66 Ti 0.89625587464006 0.05642973078344 0.62212131901947 47.867 > 65 67 Ti 0.39625587464006 0.55642973078344 0.62212131901947 47.867 > 65 68 Ti 0.89625587464006 0.55642973078344 0.62212131901947 47.867 > 65 69 Ti 0.10374412535994 0.30642973078344 0.87787868098053 47.867 > 69 70 Ti 0.60374412535994 0.30642973078344 0.87787868098053 47.867 > 69 71 Ti 0.10374412535994 0.80642973078344 0.87787868098053 47.867 > 69 72 Ti 0.60374412535994 0.80642973078344 0.87787868098053 47.867 > 69 73 Ti 0.10374412535994 0.44357026921656 0.37787868098053 47.867 > 73 74 Ti 0.60374412535994 0.44357026921656 0.37787868098053 47.867 > 73 75 Ti 0.10374412535994 0.94357026921656 0.37787868098053 47.867 > 73 76 Ti 0.60374412535994 0.94357026921656 0.37787868098053 47.867 > 73 77 Ti 0.39625587464006 0.19357026921656 0.12212131901947 47.867 > 77 78 Ti 0.89625587464006 0.19357026921656 0.12212131901947 47.867 > 77 79 Ti 0.39625587464006 0.69357026921656 0.12212131901947 47.867 > 77 80 Ti 0.89625587464006 0.69357026921656 0.12212131901947 47.867 > 77 81 S 0.41076740652854 0.44304802637874 0.53853526302355 32.065 > 81 82 S 0.91076740652854 0.44304802637874 0.53853526302355 32.065 > 81 83 S 0.41076740652854 0.94304802637874 0.53853526302355 32.065 > 81 84 S 0.91076740652854 0.94304802637874 0.53853526302355 32.065 > 81 85 S 0.08923259347146 0.19304802637874 0.96146473697645 32.065 > 85 86 S 0.58923259347146 0.19304802637874 0.96146473697645 32.065 > 85 87 S 0.08923259347146 0.69304802637874 0.96146473697645 32.065 > 85 88 S 0.58923259347146 0.69304802637874 0.96146473697645 32.065 > 85 89 S 0.08923259347146 0.05695197362126 0.46146473697645 32.065 > 89 90 S 0.58923259347146 0.05695197362126 0.46146473697645 32.065 > 89 91 S 0.08923259347146 0.55695197362126 0.46146473697645 32.065 > 89 92 S 0.58923259347146 0.55695197362126 0.46146473697645 32.065 > 89 93 S 0.41076740652854 0.30695197362126 0.03853526302355 32.065 > 93 94 S 0.91076740652854 0.30695197362126 0.03853526302355 32.065 > 93 95 S 0.41076740652854 0.80695197362126 0.03853526302355 32.065 > 93 96 S 0.91076740652854 0.80695197362126 0.03853526302355 32.065 > 93 97 S 0.35096393650537 0.16786249808273 0.53469353336689 32.065 > 97 98 S 0.85096393650537 0.16786249808273 0.53469353336689 32.065 > 97 99 S 0.35096393650537 0.66786249808273 0.53469353336689 32.065 > 97 100 S 0.85096393650537 0.66786249808273 0.53469353336689 32.065 > 97 101 S 0.14903606349463 0.41786249808273 0.96530646663311 32.065 > 101 102 S 0.64903606349463 0.41786249808273 0.96530646663311 32.065 > 101 103 S 0.14903606349463 0.91786249808273 0.96530646663311 32.065 > 101 104 S 0.64903606349463 0.91786249808273 0.96530646663311 32.065 > 101 105 S 0.14903606349463 0.33213750191727 0.46530646663311 32.065 > 105 106 S 0.64903606349463 0.33213750191727 0.46530646663311 32.065 > 105 107 S 0.14903606349463 0.83213750191727 0.46530646663311 32.065 > 105 108 S 0.64903606349463 0.83213750191727 0.46530646663311 32.065 > 105 109 S 0.35096393650537 0.08213750191727 0.03469353336689 32.065 > 109 110 S 0.85096393650537 0.08213750191727 0.03469353336689 32.065 > 109 111 S 0.35096393650537 0.58213750191727 0.03469353336689 32.065 > 109 112 S 0.85096393650537 0.58213750191727 0.03469353336689 32.065 > 109 113 S 0.30458345885532 0.02802727351526 0.70642765511651 32.065 > 113 114 S 0.80458345885532 0.02802727351526 0.70642765511651 32.065 > 113 115 S 0.30458345885532 0.52802727351526 0.70642765511651 32.065 > 113 116 S 0.80458345885532 0.52802727351526 0.70642765511651 32.065 > 113 117 S 0.19541654114468 0.27802727351526 0.79357234488349 32.065 > 117 118 S 0.69541654114468 0.27802727351526 0.79357234488349 32.065 > 117 119 S 0.19541654114468 0.77802727351526 0.79357234488349 32.065 > 117 120 S 0.69541654114468 0.77802727351526 0.79357234488349 32.065 > 117 121 S 0.19541654114468 0.47197272648474 0.29357234488348 32.065 > 121 122 S 0.69541654114468 0.47197272648474 0.29357234488348 32.065 > 121 123 S 0.19541654114468 0.97197272648474 0.29357234488348 32.065 > 121 124 S 0.69541654114468 0.97197272648474 0.29357234488348 32.065 > 121 125 S 0.30458345885532 0.22197272648474 0.20642765511652 32.065 > 125 126 S 0.80458345885532 0.22197272648474 0.20642765511652 32.065 > 125 127 S 0.30458345885532 0.72197272648474 0.20642765511652 32.065 > 125 128 S 0.80458345885532 0.72197272648474 0.20642765511652 32.065 > 125 129 S 0.02478621364029 0.08743433092404 0.71327952393378 32.065 > 129 130 S 0.52478621364029 0.08743433092404 0.71327952393378 32.065 > 129 131 S 0.02478621364029 0.58743433092404 0.71327952393378 32.065 > 129 132 S 0.52478621364029 0.58743433092404 0.71327952393378 32.065 > 129 133 S 0.47521378635971 0.33743433092404 0.78672047606622 32.065 > 133 134 S 0.97521378635971 0.33743433092404 0.78672047606622 32.065 > 133 135 S 0.47521378635971 0.83743433092404 0.78672047606622 32.065 > 133 136 S 0.97521378635971 0.83743433092404 0.78672047606622 32.065 > 133 137 S 0.47521378635971 0.41256566907596 0.28672047606622 32.065 > 137 138 S 0.97521378635971 0.41256566907596 0.28672047606622 32.065 > 137 139 S 0.47521378635971 0.91256566907596 0.28672047606622 32.065 > 137 140 S 0.97521378635971 0.91256566907596 0.28672047606622 32.065 > 137 141 S 0.02478621364029 0.16256566907596 0.21327952393378 32.065 > 141 142 S 0.52478621364029 0.16256566907596 0.21327952393378 32.065 > 141 143 S 0.02478621364029 0.66256566907596 0.21327952393378 32.065 > 141 144 S 0.52478621364029 0.66256566907596 0.21327952393378 32.065 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.6603006 0.0000000 -0.0235944 0.0000000 8.6064309 0.0000000 -0.0235982 0.0000000 7.7953311 -------------------------- Born effective charges -------------------------- 1 Tl 2.1280620 0.4521610 0.1492063 0.3958338 2.2678600 -0.0385923 0.2429693 -0.0017602 1.8538620 2 Tl 2.1280620 -0.4521610 0.1492063 -0.3958338 2.2678600 0.0385923 0.2429693 0.0017602 1.8538620 3 Tl 2.1280620 0.4521610 0.1492063 0.3958338 2.2678600 -0.0385923 0.2429693 -0.0017602 1.8538620 4 Tl 2.1280620 -0.4521610 0.1492063 -0.3958338 2.2678600 0.0385923 0.2429693 0.0017602 1.8538620 5 Tl 2.2815811 -0.3456879 -0.3479444 -0.4141616 1.6686745 -0.0609442 -0.3822611 -0.0899899 1.9462000 6 Tl 2.2815811 0.3456879 -0.3479444 0.4141616 1.6686745 0.0609442 -0.3822611 0.0899899 1.9462000 7 Tl 2.2815811 -0.3456879 -0.3479444 -0.4141616 1.6686745 -0.0609442 -0.3822611 -0.0899899 1.9462000 8 Tl 2.2815811 0.3456879 -0.3479444 0.4141616 1.6686745 0.0609442 -0.3822611 0.0899899 1.9462000 9 Tl 2.3291514 -0.4278514 0.0133615 -0.3904479 2.1164161 0.0983372 0.0935347 0.0616017 1.7025856 10 Tl 2.3291514 0.4278514 0.0133615 0.3904479 2.1164161 -0.0983372 0.0935347 -0.0616017 1.7025856 11 Tl 2.3291514 -0.4278514 0.0133615 -0.3904479 2.1164161 0.0983372 0.0935347 0.0616017 1.7025856 12 Tl 2.3291514 0.4278514 0.0133615 0.3904479 2.1164161 -0.0983372 0.0935347 -0.0616017 1.7025856 13 Tl 1.6575517 0.5109202 0.2676104 0.3683135 2.5309911 0.2573160 0.1610442 0.2493193 1.9137991 14 Tl 1.6575517 -0.5109202 0.2676104 -0.3683135 2.5309911 -0.2573160 0.1610442 -0.2493193 1.9137991 15 Tl 1.6575517 0.5109202 0.2676104 0.3683135 2.5309911 0.2573160 0.1610442 0.2493193 1.9137991 16 Tl 1.6575517 -0.5109202 0.2676104 -0.3683135 2.5309911 -0.2573160 0.1610442 -0.2493193 1.9137991 17 Ti 2.0059520 -0.1171385 -0.0853726 0.0144772 2.0369290 -0.0114664 0.0794703 0.1278451 1.8852572 18 Ti 2.0059520 0.1171385 -0.0853726 -0.0144772 2.0369290 0.0114664 0.0794703 -0.1278451 1.8852572 19 Ti 2.0059520 -0.1171385 -0.0853726 0.0144772 2.0369290 -0.0114664 0.0794703 0.1278451 1.8852572 20 Ti 2.0059520 0.1171385 -0.0853726 -0.0144772 2.0369290 0.0114664 0.0794703 -0.1278451 1.8852572 21 S -1.9682510 -0.1004284 0.4165945 -0.0571584 -3.0631339 -0.7787363 0.2839927 -0.6497980 -2.4769953 22 S -1.9682510 0.1004284 0.4165945 0.0571584 -3.0631339 0.7787363 0.2839927 0.6497980 -2.4769953 23 S -1.9682510 -0.1004284 0.4165945 -0.0571584 -3.0631339 -0.7787363 0.2839927 -0.6497980 -2.4769953 24 S -1.9682510 0.1004284 0.4165945 0.0571584 -3.0631339 0.7787363 0.2839927 0.6497980 -2.4769953 25 S -2.3423771 0.2800635 -0.4153419 0.2918307 -2.9658430 0.8707963 -0.3436273 0.7111307 -2.1796852 26 S -2.3423771 -0.2800635 -0.4153419 -0.2918307 -2.9658430 -0.8707963 -0.3436273 -0.7111307 -2.1796852 27 S -2.3423771 0.2800635 -0.4153419 0.2918307 -2.9658430 0.8707963 -0.3436273 0.7111307 -2.1796852 28 S -2.3423771 -0.2800635 -0.4153419 -0.2918307 -2.9658430 -0.8707963 -0.3436273 -0.7111307 -2.1796852 29 S -3.0286531 -0.1682744 0.9686518 -0.0895566 -2.3151327 0.5401777 0.6259338 0.3544524 -2.0516089 30 S -3.0286531 0.1682744 0.9686518 0.0895566 -2.3151327 -0.5401777 0.6259338 -0.3544524 -2.0516089 31 S -3.0286531 -0.1682744 0.9686518 -0.0895566 -2.3151327 0.5401777 0.6259338 0.3544524 -2.0516089 32 S -3.0286531 0.1682744 0.9686518 0.0895566 -2.3151327 -0.5401777 0.6259338 -0.3544524 -2.0516089 33 S -3.0630169 -0.5248193 -0.9667655 -0.4897221 -2.2767610 -0.1407071 -0.7610566 -0.0988486 -2.5934145 34 S -3.0630169 0.5248193 -0.9667655 0.4897221 -2.2767610 0.1407071 -0.7610566 0.0988486 -2.5934145 35 S -3.0630169 -0.5248193 -0.9667655 -0.4897221 -2.2767610 -0.1407071 -0.7610566 -0.0988486 -2.5934145 36 S -3.0630169 0.5248193 -0.9667655 0.4897221 -2.2767610 0.1407071 -0.7610566 0.0988486 -2.5934145 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] 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: 0.42, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.571 ( 0.000 0.000 0.000) 0.000 0.602 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.645 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.072 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.518 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.968 ( 0.000 0.000 0.000) 0.000 4.981 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 0.000) 0.000 5.262 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.428 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 10.881 ( 0.000 0.000 0.000) 0.000 10.889 ( 0.000 0.000 0.000) 0.000 10.900 ( 0.000 0.000 0.000) 0.000 10.955 ( 0.000 0.000 0.000) 0.000 12.233 ( 0.000 0.000 0.000) 0.000 12.251 ( 0.000 0.000 0.000) 0.000 12.278 ( 0.000 0.000 0.000) 0.000 12.394 ( 0.000 0.000 0.000) 0.000 12.529 ( 0.000 0.000 0.000) 0.000 12.581 ( 0.000 0.000 0.000) 0.000 12.696 ( 0.000 0.000 0.000) 0.000 12.735 ( 0.000 0.000 0.000) 0.000 12.843 ( 0.000 0.000 0.000) 0.000 12.907 ( 0.000 0.000 0.000) 0.000 12.933 ( 0.000 0.000 0.000) 0.000 12.955 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 10.079 0.000 4.687) 11.116 0.242 ( 11.176 0.000 0.171) 11.177 0.478 ( 18.003 0.000 7.677) 19.572 0.568 ( 1.990 0.000 -3.697) 4.199 0.598 ( -2.824 0.000 4.469) 5.287 0.641 ( 2.727 0.000 2.430) 3.653 0.694 ( 5.423 0.000 -5.380) 7.639 0.771 ( 0.960 0.000 -0.488) 1.077 0.797 ( -2.583 0.000 -2.210) 3.399 0.848 ( 0.913 0.000 1.046) 1.388 0.849 ( -0.695 0.000 -0.387) 0.795 0.879 ( -3.727 0.000 -0.056) 3.727 0.889 ( 0.014 0.000 0.830) 0.830 0.918 ( -1.156 0.000 0.096) 1.160 0.928 ( -2.921 0.000 -0.253) 2.932 0.948 ( -1.760 0.000 -2.086) 2.730 1.003 ( -1.511 0.000 0.732) 1.679 1.013 ( -3.276 0.000 1.457) 3.586 1.034 ( -0.566 0.000 0.337) 0.659 1.052 ( -1.894 0.000 0.633) 1.997 1.068 ( -2.826 0.000 0.705) 2.913 1.104 ( 1.620 0.000 -0.781) 1.798 1.107 ( 1.516 0.000 -3.245) 3.582 1.148 ( -0.169 0.000 -3.541) 3.545 1.199 ( 0.362 0.000 -0.387) 0.530 1.231 ( -2.015 0.000 -1.168) 2.329 1.286 ( 0.526 0.000 1.512) 1.601 1.294 ( 0.432 0.000 0.929) 1.024 1.294 ( -1.538 0.000 -0.873) 1.768 1.310 ( 1.773 0.000 0.704) 1.908 1.376 ( -0.325 0.000 -5.532) 5.542 1.411 ( 6.902 0.000 -1.768) 7.125 1.441 ( -0.966 0.000 2.423) 2.609 1.450 ( 1.550 0.000 1.401) 2.089 1.474 ( 0.422 0.000 4.673) 4.692 1.499 ( 0.150 0.000 1.374) 1.383 1.522 ( 0.193 0.000 0.467) 0.506 1.544 ( 1.832 0.000 0.235) 1.846 1.590 ( 0.864 0.000 0.248) 0.899 1.638 ( 1.135 0.000 -1.252) 1.690 1.739 ( -1.541 0.000 0.168) 1.550 1.742 ( -3.811 0.000 0.483) 3.842 1.749 ( -1.799 0.000 -0.258) 1.817 1.807 ( -2.303 0.000 -0.247) 2.317 1.919 ( 0.298 0.000 0.340) 0.452 1.958 ( -1.003 0.000 -0.671) 1.207 2.002 ( 1.372 0.000 -0.046) 1.373 2.011 ( -1.391 0.000 -0.241) 1.412 2.651 ( -0.050 0.000 3.587) 3.587 2.708 ( -3.479 0.000 -0.326) 3.494 2.720 ( 1.887 0.000 2.216) 2.910 2.804 ( -4.030 0.000 -2.626) 4.810 2.934 ( -2.237 0.000 1.507) 2.697 3.005 ( 0.419 0.000 -4.011) 4.033 3.140 ( -1.395 0.000 0.343) 1.437 3.142 ( 1.771 0.000 -2.489) 3.055 3.203 ( 3.194 0.000 1.377) 3.478 3.257 ( 3.126 0.000 -2.571) 4.047 3.322 ( 3.149 0.000 5.284) 6.151 3.497 ( -0.362 0.000 -5.548) 5.560 3.624 ( -1.045 0.000 2.238) 2.470 3.667 ( -5.387 0.000 -1.302) 5.542 3.755 ( -4.302 0.000 -3.542) 5.572 3.768 ( -2.655 0.000 0.449) 2.693 3.933 ( -1.379 0.000 -0.255) 1.402 3.958 ( 2.306 0.000 -2.607) 3.481 3.999 ( -0.038 0.000 0.618) 0.619 4.136 ( 0.389 0.000 2.223) 2.257 4.171 ( 1.246 0.000 -0.952) 1.569 4.325 ( -1.951 0.000 3.197) 3.745 4.376 ( 0.484 0.000 -3.178) 3.214 4.406 ( 0.741 0.000 1.914) 2.052 4.445 ( 0.567 0.000 -0.340) 0.662 4.521 ( -0.052 0.000 0.922) 0.923 4.544 ( -2.231 0.000 -0.886) 2.400 4.569 ( 1.231 0.000 -1.540) 1.971 4.570 ( 0.053 0.000 3.253) 3.254 4.679 ( -3.616 0.000 0.060) 3.616 4.799 ( -1.266 0.000 -2.832) 3.102 4.950 ( -7.283 0.000 -1.792) 7.500 4.985 ( 1.262 0.000 -0.095) 1.266 5.075 ( -2.979 0.000 1.373) 3.280 5.099 ( 5.444 0.000 0.520) 5.469 5.129 ( -2.459 0.000 -1.703) 2.991 5.183 ( 2.382 0.000 3.643) 4.353 5.269 ( 3.006 0.000 -0.086) 3.007 5.275 ( 0.148 0.000 -5.568) 5.570 5.325 ( 1.214 0.000 1.088) 1.630 5.444 ( 0.326 0.000 4.730) 4.741 5.459 ( 2.931 0.000 -1.846) 3.463 5.487 ( 2.786 0.000 0.492) 2.829 5.488 ( -2.297 0.000 0.554) 2.363 10.884 ( 0.115 0.000 -0.445) 0.459 10.888 ( 0.587 0.000 0.273) 0.647 10.911 ( 0.482 0.000 0.896) 1.017 10.947 ( -0.503 0.000 -0.802) 0.947 12.243 ( 0.698 0.000 0.623) 0.936 12.279 ( -0.335 0.000 1.636) 1.670 12.286 ( -1.235 0.000 3.445) 3.660 12.368 ( -1.585 0.000 -2.441) 2.911 12.622 ( 3.165 0.000 1.988) 3.738 12.689 ( 0.393 0.000 -1.051) 1.122 12.760 ( 1.656 0.000 -0.999) 1.934 12.835 ( -0.250 0.000 -0.758) 0.798 12.870 ( -1.059 0.000 8.093) 8.162 12.899 ( -0.488 0.000 -0.961) 1.078 12.969 ( 0.564 0.000 2.694) 2.752 13.071 ( -0.372 0.000 -10.667) 10.673 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 7.356 0.000 2.154) 7.665 0.451 ( 8.450 0.000 4.247) 9.458 0.543 ( -3.461 0.000 2.748) 4.419 0.568 ( 1.781 0.000 -4.449) 4.792 0.645 ( -1.550 0.000 -1.383) 2.077 0.736 ( 0.284 0.000 -0.943) 0.984 0.746 ( 0.289 0.000 -4.822) 4.831 0.767 ( -0.318 0.000 0.200) 0.376 0.782 ( -0.737 0.000 -3.061) 3.148 0.813 ( 0.217 0.000 -0.703) 0.736 0.845 ( -3.362 0.000 -0.087) 3.363 0.862 ( -3.435 0.000 -1.232) 3.649 0.862 ( -0.429 0.000 -0.055) 0.433 0.873 ( -2.559 0.000 2.344) 3.470 0.904 ( 2.053 0.000 2.888) 3.543 0.947 ( 6.547 0.000 4.366) 7.870 0.971 ( -1.416 0.000 -0.610) 1.541 1.011 ( 0.308 0.000 -0.106) 0.326 1.026 ( 3.467 0.000 0.147) 3.470 1.055 ( 1.496 0.000 2.263) 2.713 1.066 ( 0.741 0.000 1.606) 1.769 1.122 ( 0.782 0.000 -2.377) 2.502 1.127 ( 2.441 0.000 -1.773) 3.017 1.161 ( -3.403 0.000 -1.241) 3.622 1.173 ( 3.139 0.000 -2.034) 3.741 1.211 ( 0.253 0.000 -1.618) 1.638 1.281 ( 0.113 0.000 0.518) 0.530 1.289 ( 0.322 0.000 -1.768) 1.797 1.303 ( -0.027 0.000 0.739) 0.740 1.325 ( -1.926 0.000 2.044) 2.808 1.341 ( -0.465 0.000 -1.477) 1.548 1.454 ( 1.591 0.000 1.249) 2.023 1.466 ( -1.038 0.000 -0.534) 1.168 1.472 ( 0.470 0.000 -0.199) 0.510 1.498 ( -0.777 0.000 -0.037) 0.778 1.499 ( -2.801 0.000 0.965) 2.962 1.522 ( 3.677 0.000 -0.782) 3.760 1.589 ( -1.663 0.000 0.614) 1.773 1.600 ( 1.092 0.000 2.652) 2.867 1.624 ( -1.848 0.000 -2.153) 2.837 1.673 ( -1.504 0.000 0.347) 1.543 1.704 ( -1.294 0.000 -0.399) 1.354 1.724 ( -0.528 0.000 0.510) 0.734 1.775 ( -0.295 0.000 0.660) 0.722 1.931 ( 1.015 0.000 0.168) 1.029 1.948 ( -0.055 0.000 -0.402) 0.406 1.983 ( -0.874 0.000 0.476) 0.995 2.011 ( -0.829 0.000 -0.019) 0.829 2.616 ( -3.827 0.000 -0.605) 3.874 2.657 ( -0.581 0.000 0.801) 0.989 2.709 ( -3.529 0.000 -2.686) 4.435 2.781 ( 2.443 0.000 2.210) 3.294 2.947 ( 2.051 0.000 2.134) 2.960 2.992 ( 0.063 0.000 -2.720) 2.721 3.109 ( -3.395 0.000 -2.333) 4.120 3.110 ( -1.459 0.000 0.456) 1.528 3.288 ( 3.309 0.000 -1.618) 3.683 3.288 ( 3.626 0.000 1.759) 4.031 3.442 ( -2.547 0.000 -3.393) 4.243 3.445 ( 2.308 0.000 2.434) 3.354 3.560 ( -3.000 0.000 -0.915) 3.136 3.621 ( -0.307 0.000 0.836) 0.891 3.664 ( -2.182 0.000 -2.067) 3.006 3.773 ( 2.607 0.000 3.476) 4.346 3.901 ( -1.357 0.000 0.693) 1.524 3.990 ( 1.297 0.000 -0.773) 1.510 4.009 ( 0.600 0.000 0.122) 0.612 4.113 ( -1.817 0.000 -1.999) 2.702 4.170 ( -0.749 0.000 -0.356) 0.830 4.274 ( -3.627 0.000 1.902) 4.095 4.381 ( -2.395 0.000 0.889) 2.555 4.414 ( 0.776 0.000 1.429) 1.626 4.431 ( -2.216 0.000 1.035) 2.446 4.519 ( -0.190 0.000 1.285) 1.299 4.522 ( 0.953 0.000 -0.668) 1.164 4.595 ( 2.425 0.000 -3.453) 4.219 4.605 ( 0.832 0.000 1.008) 1.307 4.632 ( 0.189 0.000 -2.019) 2.028 4.743 ( -2.272 0.000 -1.347) 2.642 4.794 ( -6.762 0.000 1.586) 6.945 5.017 ( 1.558 0.000 0.453) 1.623 5.032 ( -2.167 0.000 0.366) 2.198 5.070 ( -2.009 0.000 -1.087) 2.284 5.175 ( 1.779 0.000 -1.349) 2.233 5.226 ( -1.172 0.000 -4.266) 4.424 5.246 ( 1.673 0.000 3.234) 3.641 5.322 ( 1.679 0.000 0.021) 1.679 5.379 ( 2.890 0.000 1.685) 3.345 5.431 ( -2.414 0.000 0.667) 2.505 5.472 ( 0.244 0.000 2.902) 2.912 5.516 ( 2.138 0.000 -0.924) 2.329 5.546 ( 2.496 0.000 -0.551) 2.556 10.893 ( 0.875 0.000 -0.360) 0.946 10.904 ( 0.681 0.000 0.340) 0.762 10.921 ( -0.121 0.000 0.931) 0.938 10.931 ( -0.496 0.000 -0.765) 0.912 12.260 ( 0.393 0.000 0.860) 0.945 12.279 ( -0.176 0.000 -0.414) 0.450 12.281 ( -0.217 0.000 0.985) 1.008 12.323 ( -1.095 0.000 -2.334) 2.578 12.706 ( 1.467 0.000 -0.863) 1.702 12.712 ( 4.068 0.000 2.368) 4.707 12.777 ( 0.577 0.000 -1.210) 1.340 12.827 ( -0.131 0.000 -1.445) 1.451 12.883 ( -0.376 0.000 -1.050) 1.116 12.893 ( 0.186 0.000 3.253) 3.259 12.992 ( -3.109 0.000 -3.725) 4.852 12.994 ( 0.079 0.000 3.295) 3.296 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 0.000 0.000) 0.000 0.556 ( -0.000 0.000 -0.000) 0.000 0.559 ( 0.000 0.000 0.000) 0.000 0.587 ( 0.000 0.000 0.000) 0.000 0.595 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.736 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 -0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.811 ( -0.000 0.000 -0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.830 ( 0.000 0.000 -0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.063 ( -0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 -0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 -0.000) 0.000 1.199 ( 0.000 0.000 -0.000) 0.000 1.201 ( -0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 -0.000) 0.000 1.306 ( 0.000 0.000 -0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 -0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 -0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 -0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 -0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 -0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.029 ( -0.000 0.000 -0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 -0.000) 0.000 3.643 ( 0.000 0.000 -0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 -0.000) 0.000 4.342 ( 0.000 0.000 -0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 -0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 -0.000) 0.000 4.706 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 -0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 -0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.424 ( 0.000 0.000 0.000) 0.000 5.482 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 0.000) 0.000 10.906 ( 0.000 0.000 -0.000) 0.000 10.914 ( 0.000 0.000 0.000) 0.000 10.918 ( -0.000 0.000 0.000) 0.000 10.923 ( 0.000 0.000 0.000) 0.000 12.266 ( 0.000 0.000 0.000) 0.000 12.276 ( 0.000 0.000 -0.000) 0.000 12.280 ( 0.000 0.000 -0.000) 0.000 12.307 ( 0.000 0.000 0.000) 0.000 12.723 ( 0.000 0.000 0.000) 0.000 12.776 ( 0.000 0.000 0.000) 0.000 12.794 ( 0.000 0.000 -0.000) 0.000 12.798 ( 0.000 0.000 0.000) 0.000 12.876 ( 0.000 0.000 0.000) 0.000 12.905 ( 0.000 0.000 0.000) 0.000 12.940 ( 0.000 0.000 0.000) 0.000 13.003 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 10.110 0.000) 10.110 0.228 ( 0.000 10.709 0.000) 10.709 0.462 ( 0.000 20.088 0.000) 20.088 0.629 ( 0.000 0.710 0.000) 0.710 0.639 ( 0.000 2.509 0.000) 2.509 0.644 ( 0.000 2.850 0.000) 2.850 0.686 ( 0.000 6.326 0.000) 6.326 0.777 ( 0.000 0.287 0.000) 0.287 0.791 ( 0.000 -1.645 0.000) 1.645 0.800 ( 0.000 -1.917 0.000) 1.917 0.861 ( 0.000 0.574 0.000) 0.574 0.889 ( 0.000 -4.113 0.000) 4.113 0.900 ( 0.000 0.184 0.000) 0.184 0.911 ( 0.000 -0.862 0.000) 0.862 0.927 ( 0.000 -2.336 0.000) 2.336 0.944 ( 0.000 -3.136 0.000) 3.136 0.976 ( 0.000 0.153 0.000) 0.153 0.984 ( 0.000 -0.907 0.000) 0.907 1.050 ( 0.000 -3.068 0.000) 3.068 1.064 ( 0.000 -1.450 0.000) 1.450 1.095 ( 0.000 0.273 0.000) 0.273 1.112 ( 0.000 1.135 0.000) 1.135 1.164 ( 0.000 -0.723 0.000) 0.723 1.190 ( 0.000 0.955 0.000) 0.955 1.196 ( 0.000 -1.294 0.000) 1.294 1.230 ( 0.000 0.191 0.000) 0.191 1.239 ( 0.000 -2.518 0.000) 2.518 1.251 ( 0.000 0.678 0.000) 0.678 1.305 ( 0.000 0.773 0.000) 0.773 1.322 ( 0.000 1.735 0.000) 1.735 1.404 ( 0.000 1.444 0.000) 1.444 1.408 ( 0.000 1.733 0.000) 1.733 1.427 ( 0.000 -0.616 0.000) 0.616 1.441 ( 0.000 2.287 0.000) 2.287 1.469 ( 0.000 1.888 0.000) 1.888 1.535 ( 0.000 2.342 0.000) 2.342 1.538 ( 0.000 0.865 0.000) 0.865 1.541 ( 0.000 3.036 0.000) 3.036 1.592 ( 0.000 0.450 0.000) 0.450 1.617 ( 0.000 1.468 0.000) 1.468 1.695 ( 0.000 -4.766 0.000) 4.766 1.746 ( 0.000 -2.799 0.000) 2.799 1.763 ( 0.000 -1.450 0.000) 1.450 1.793 ( 0.000 -2.228 0.000) 2.228 1.914 ( 0.000 -0.126 0.000) 0.126 1.957 ( 0.000 -0.957 0.000) 0.957 1.995 ( 0.000 0.889 0.000) 0.889 2.009 ( 0.000 -1.724 0.000) 1.724 2.655 ( 0.000 3.182 0.000) 3.182 2.716 ( 0.000 2.142 0.000) 2.142 2.803 ( 0.000 -2.807 0.000) 2.807 2.865 ( 0.000 0.526 0.000) 0.526 2.965 ( 0.000 -5.081 0.000) 5.081 2.998 ( 0.000 0.579 0.000) 0.579 3.074 ( 0.000 -3.629 0.000) 3.629 3.122 ( 0.000 5.600 0.000) 5.600 3.145 ( 0.000 -1.796 0.000) 1.796 3.243 ( 0.000 3.853 0.000) 3.853 3.337 ( 0.000 0.183 0.000) 0.183 3.555 ( 0.000 -6.241 0.000) 6.241 3.631 ( 0.000 -3.614 0.000) 3.614 3.681 ( 0.000 -2.083 0.000) 2.083 3.722 ( 0.000 -1.545 0.000) 1.545 3.799 ( 0.000 -0.516 0.000) 0.516 3.848 ( 0.000 1.253 0.000) 1.253 3.917 ( 0.000 -2.206 0.000) 2.206 4.003 ( 0.000 0.999 0.000) 0.999 4.141 ( 0.000 -0.091 0.000) 0.091 4.143 ( 0.000 -1.096 0.000) 1.096 4.213 ( 0.000 -3.581 0.000) 3.581 4.375 ( 0.000 -1.005 0.000) 1.005 4.420 ( 0.000 -0.483 0.000) 0.483 4.442 ( 0.000 3.103 0.000) 3.103 4.547 ( 0.000 -0.564 0.000) 0.564 4.580 ( 0.000 1.602 0.000) 1.602 4.590 ( 0.000 2.938 0.000) 2.938 4.601 ( 0.000 0.757 0.000) 0.757 4.687 ( 0.000 -5.341 0.000) 5.341 4.724 ( 0.000 -2.805 0.000) 2.805 4.916 ( 0.000 -6.506 0.000) 6.506 5.032 ( 0.000 5.128 0.000) 5.128 5.117 ( 0.000 0.473 0.000) 0.473 5.143 ( 0.000 -0.383 0.000) 0.383 5.149 ( 0.000 0.695 0.000) 0.695 5.165 ( 0.000 -1.012 0.000) 1.012 5.276 ( 0.000 2.277 0.000) 2.277 5.320 ( 0.000 6.625 0.000) 6.625 5.359 ( 0.000 -2.245 0.000) 2.245 5.433 ( 0.000 1.177 0.000) 1.177 5.454 ( 0.000 -0.719 0.000) 0.719 5.458 ( 0.000 1.461 0.000) 1.461 5.511 ( 0.000 -0.110 0.000) 0.110 10.884 ( 0.000 0.245 0.000) 0.245 10.892 ( 0.000 0.259 0.000) 0.259 10.907 ( 0.000 0.566 0.000) 0.566 10.954 ( 0.000 -0.110 0.000) 0.110 12.246 ( 0.000 1.179 0.000) 1.179 12.264 ( 0.000 1.207 0.000) 1.207 12.363 ( 0.000 -2.088 0.000) 2.088 12.460 ( 0.000 -1.709 0.000) 1.709 12.562 ( 0.000 2.324 0.000) 2.324 12.577 ( 0.000 -0.290 0.000) 0.290 12.698 ( 0.000 -0.979 0.000) 0.979 12.714 ( 0.000 -1.945 0.000) 1.945 12.861 ( 0.000 1.535 0.000) 1.535 12.872 ( 0.000 -0.507 0.000) 0.507 13.014 ( 0.000 4.470 0.000) 4.470 13.237 ( 0.000 -1.672 0.000) 1.672 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 7.081 5.178 -0.488) 8.786 0.344 ( 5.723 8.311 2.018) 10.291 0.585 ( 1.427 3.318 4.886) 6.076 0.597 ( 1.650 3.235 2.318) 4.308 0.643 ( 2.650 5.750 -1.318) 6.467 0.684 ( 2.877 0.395 -0.784) 3.008 0.717 ( 3.705 2.164 -1.656) 4.600 0.758 ( -1.924 -0.403 -0.449) 2.016 0.797 ( -1.135 -2.443 -0.233) 2.704 0.820 ( 0.316 1.868 -0.455) 1.948 0.837 ( -1.625 -1.771 0.451) 2.446 0.862 ( -0.981 -1.558 -0.179) 1.849 0.885 ( 0.137 0.411 -0.407) 0.595 0.895 ( -0.954 -0.750 0.298) 1.250 0.918 ( 0.930 1.505 -0.455) 1.826 0.941 ( -0.726 0.822 0.757) 1.333 0.983 ( 1.369 -0.268 0.915) 1.668 1.005 ( 1.134 -1.243 -0.604) 1.787 1.056 ( 0.723 -0.836 0.407) 1.178 1.077 ( -0.724 -0.535 -0.036) 0.901 1.098 ( 0.081 0.441 -0.602) 0.750 1.122 ( -2.619 3.704 -0.084) 4.537 1.132 ( 0.731 1.264 -1.739) 2.270 1.161 ( 0.088 1.069 -2.705) 2.910 1.184 ( 0.791 -1.969 -1.544) 2.624 1.223 ( -1.726 -1.159 0.528) 2.145 1.229 ( 0.145 -0.931 0.394) 1.021 1.273 ( -1.273 -0.201 1.266) 1.807 1.314 ( -0.345 1.034 1.178) 1.606 1.343 ( -1.144 0.987 -1.010) 1.817 1.367 ( 4.288 -1.434 -0.352) 4.535 1.408 ( 0.927 0.638 -4.310) 4.455 1.420 ( -1.492 -0.608 -0.314) 1.641 1.467 ( 0.532 1.045 2.038) 2.351 1.479 ( -0.045 0.428 4.735) 4.755 1.519 ( -0.909 0.364 0.692) 1.199 1.548 ( 0.988 2.817 -0.664) 3.058 1.567 ( 0.445 0.883 0.502) 1.109 1.609 ( 0.498 1.244 0.675) 1.500 1.639 ( 1.300 0.501 -1.522) 2.064 1.680 ( -1.153 -3.968 0.605) 4.177 1.716 ( -1.961 -2.841 0.278) 3.463 1.745 ( -1.832 -0.446 -0.199) 1.896 1.777 ( -1.184 -1.723 0.055) 2.091 1.915 ( 0.419 -0.312 0.124) 0.537 1.966 ( -0.686 -0.384 -1.279) 1.501 1.982 ( -0.190 0.332 0.674) 0.775 2.023 ( 1.506 -0.536 -0.196) 1.610 2.646 ( -0.214 1.818 0.320) 1.858 2.724 ( 0.878 2.607 2.622) 3.800 2.773 ( -3.755 -1.111 -1.688) 4.264 2.831 ( -3.406 3.650 -0.196) 4.996 2.921 ( 1.160 -0.708 0.567) 1.472 3.050 ( -0.426 2.314 -4.068) 4.699 3.105 ( 1.996 -2.524 1.071) 3.391 3.143 ( 3.037 -0.862 -1.128) 3.353 3.191 ( 3.005 -0.211 1.825) 3.522 3.255 ( 1.280 0.489 -3.543) 3.799 3.308 ( -0.425 -0.816 2.927) 3.068 3.519 ( -3.827 -0.150 -1.279) 4.038 3.567 ( 0.205 -3.599 1.638) 3.959 3.652 ( -4.423 -1.800 -1.434) 4.986 3.743 ( -3.209 -1.843 0.044) 3.701 3.773 ( -4.250 0.889 -2.583) 5.052 3.837 ( 4.596 -7.340 1.314) 8.759 3.889 ( -1.746 -3.072 -0.739) 3.610 3.994 ( -0.826 0.337 0.056) 0.894 4.119 ( -2.073 -1.446 2.031) 3.243 4.178 ( 1.248 -0.001 -0.911) 1.545 4.237 ( 2.273 -5.122 -0.255) 5.610 4.380 ( -0.380 -1.182 1.420) 1.886 4.422 ( -0.956 3.436 0.155) 3.570 4.440 ( 1.324 -0.854 -0.724) 1.734 4.535 ( -2.071 -0.961 -0.216) 2.294 4.549 ( -2.287 -0.289 1.880) 2.975 4.579 ( -0.551 1.776 0.648) 1.969 4.596 ( -0.881 2.102 1.174) 2.564 4.682 ( -1.933 -1.378 -1.569) 2.846 4.707 ( 1.152 -3.482 -1.561) 3.986 4.877 ( -5.476 -6.301 0.832) 8.389 5.048 ( 1.353 4.994 -0.830) 5.241 5.061 ( -0.854 0.299 0.553) 1.060 5.148 ( 1.172 0.860 -0.636) 1.587 5.183 ( 1.571 0.218 0.908) 1.828 5.242 ( 2.168 4.033 -2.994) 5.471 5.266 ( 0.202 1.625 0.617) 1.750 5.324 ( 0.705 3.686 -0.962) 3.874 5.350 ( 0.621 1.118 0.665) 1.441 5.428 ( -0.409 -0.384 3.230) 3.279 5.467 ( 2.499 0.767 -1.252) 2.899 5.483 ( -1.135 -0.919 0.022) 1.461 5.502 ( 1.694 1.716 -0.224) 2.422 10.883 ( 0.102 0.155 -0.282) 0.337 10.898 ( 0.648 0.503 0.112) 0.828 10.915 ( 0.230 0.331 0.869) 0.958 10.948 ( -0.215 0.110 -0.751) 0.789 12.255 ( 0.651 1.081 0.253) 1.287 12.272 ( 0.568 0.702 0.397) 0.987 12.319 ( -2.680 0.394 1.337) 3.021 12.389 ( -2.079 1.674 -1.087) 2.882 12.606 ( 2.234 -1.626 1.338) 3.071 12.669 ( 1.023 -3.005 -1.421) 3.478 12.695 ( 3.841 -1.804 -0.854) 4.329 12.799 ( 3.582 -2.456 3.904) 5.839 12.851 ( -0.438 1.226 -0.321) 1.341 12.889 ( 1.623 -1.193 -0.375) 2.049 12.992 ( -1.665 4.487 -0.037) 4.786 13.169 ( -4.018 2.139 -2.631) 5.258 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 3.737 1.124 1.462) 4.168 0.450 ( 4.791 2.388 1.214) 5.489 0.518 ( -3.183 -1.216 1.433) 3.696 0.637 ( -1.435 -1.407 -3.085) 3.682 0.670 ( -0.811 2.913 0.580) 3.079 0.718 ( -0.081 0.068 -1.511) 1.515 0.725 ( 1.715 0.119 -0.386) 1.761 0.744 ( -1.796 -1.903 -1.275) 2.911 0.793 ( -0.149 0.299 -1.490) 1.527 0.809 ( 3.616 -0.145 -0.826) 3.712 0.832 ( -1.272 -0.667 -1.256) 1.907 0.850 ( -0.104 2.964 -0.369) 2.989 0.856 ( -3.591 0.419 -0.122) 3.617 0.938 ( 0.323 3.995 3.518) 5.333 0.957 ( 0.736 0.630 1.952) 2.179 0.998 ( 4.350 2.667 -0.588) 5.137 1.005 ( 3.750 3.261 0.965) 5.063 1.023 ( -0.404 0.428 1.969) 2.055 1.054 ( -0.649 2.351 0.155) 2.444 1.080 ( 0.697 -0.413 -2.254) 2.396 1.085 ( 2.558 2.425 -0.636) 3.582 1.113 ( 1.358 3.053 1.901) 3.845 1.146 ( 1.520 -1.658 -2.532) 3.387 1.166 ( -1.499 -0.246 -0.718) 1.680 1.171 ( 0.875 2.586 -1.171) 2.971 1.215 ( 0.718 -1.454 0.108) 1.625 1.233 ( 1.041 -3.268 -0.590) 3.480 1.275 ( -1.253 -0.158 1.175) 1.725 1.301 ( -0.467 -0.405 1.904) 2.002 1.319 ( -0.233 0.045 -4.042) 4.049 1.363 ( -1.915 1.526 1.435) 2.838 1.421 ( 0.327 -2.467 -1.206) 2.766 1.442 ( 2.255 -2.675 0.177) 3.503 1.463 ( -2.453 0.939 1.269) 2.917 1.470 ( -1.224 -1.579 -0.471) 2.053 1.502 ( -0.412 0.169 0.028) 0.446 1.560 ( -1.844 -1.932 0.485) 2.714 1.570 ( 0.917 1.280 1.425) 2.124 1.608 ( -1.212 -1.165 1.036) 1.975 1.611 ( -1.827 0.353 -1.762) 2.563 1.655 ( -1.533 -2.000 -0.590) 2.588 1.700 ( 0.293 -0.812 0.261) 0.902 1.725 ( 0.214 1.918 0.151) 1.936 1.789 ( 1.958 1.269 0.628) 2.417 1.928 ( 0.584 0.038 -0.421) 0.721 1.948 ( 0.067 -0.131 0.250) 0.290 1.987 ( 0.199 0.601 1.057) 1.232 2.035 ( -0.756 1.120 -0.557) 1.461 2.629 ( -1.780 1.536 -0.279) 2.368 2.685 ( -2.689 1.645 0.522) 3.195 2.728 ( -2.212 2.299 -1.894) 3.710 2.817 ( 1.940 2.956 1.370) 3.792 2.957 ( 2.023 1.074 0.965) 2.485 3.019 ( -0.432 1.496 -2.346) 2.816 3.114 ( -1.739 1.894 0.534) 2.626 3.148 ( -2.108 1.233 -1.266) 2.751 3.236 ( 2.817 -4.288 -1.625) 5.382 3.286 ( 3.234 -0.421 0.951) 3.397 3.386 ( 3.146 -3.842 0.883) 5.044 3.451 ( -2.134 -1.368 -0.003) 2.535 3.546 ( -3.634 -0.856 -2.470) 4.476 3.589 ( 0.070 -1.542 1.186) 1.947 3.660 ( -3.452 0.237 -1.405) 3.734 3.746 ( 1.917 -1.910 3.218) 4.204 3.848 ( -1.486 -4.229 -0.284) 4.492 3.921 ( 2.850 -6.498 0.462) 7.110 3.983 ( -0.111 -1.457 -0.273) 1.486 4.070 ( -2.646 -4.057 -0.336) 4.855 4.170 ( -1.188 0.318 -0.307) 1.268 4.278 ( 0.992 -3.591 0.868) 3.826 4.346 ( -3.129 -0.002 0.702) 3.207 4.380 ( -3.718 0.830 1.067) 3.956 4.463 ( -0.047 0.055 0.544) 0.549 4.505 ( 0.822 -0.264 1.321) 1.578 4.540 ( -0.813 -0.113 0.470) 0.946 4.568 ( 1.284 -1.522 -3.551) 4.071 4.597 ( -0.099 -0.953 0.821) 1.262 4.646 ( -0.079 -0.635 -1.726) 1.841 4.707 ( -1.165 -0.087 -0.431) 1.246 4.751 ( -5.099 -3.666 1.129) 6.381 5.057 ( 0.375 1.712 0.889) 1.965 5.087 ( 1.682 5.341 -1.679) 5.846 5.134 ( -2.555 3.656 -0.647) 4.507 5.189 ( 1.037 0.695 -3.181) 3.418 5.260 ( 1.007 4.085 -0.897) 4.302 5.284 ( 0.225 1.131 3.202) 3.403 5.355 ( 1.932 -0.473 -1.067) 2.257 5.374 ( 0.207 3.515 1.936) 4.018 5.416 ( -2.219 -0.395 0.927) 2.437 5.469 ( 0.923 -0.062 2.314) 2.492 5.523 ( 2.761 0.445 -1.039) 2.983 5.551 ( 2.156 0.507 -0.639) 2.305 10.890 ( 0.711 0.091 -0.306) 0.779 10.914 ( 0.284 0.214 0.029) 0.357 10.917 ( 0.033 0.301 0.722) 0.783 10.943 ( -0.016 0.677 -0.291) 0.737 12.268 ( 0.485 0.809 0.200) 0.964 12.286 ( 0.423 0.865 0.004) 0.963 12.295 ( -0.447 0.934 0.836) 1.331 12.345 ( -1.447 1.678 -1.867) 2.897 12.652 ( 1.495 -4.856 -0.018) 5.081 12.684 ( 1.364 -1.997 -0.782) 2.542 12.757 ( 2.453 -0.835 -0.531) 2.645 12.843 ( -0.030 1.147 -0.482) 1.245 12.856 ( 0.768 0.255 2.135) 2.283 12.924 ( 1.669 -2.452 -1.139) 3.177 12.969 ( -0.951 3.981 2.362) 4.726 13.081 ( -3.367 3.451 -1.035) 4.931 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 -1.506 -0.000) 1.506 0.500 ( 0.000 -3.825 -0.000) 3.825 0.512 ( -0.000 0.305 0.000) 0.305 0.615 ( -0.000 1.078 0.000) 1.078 0.650 ( 0.000 0.173 0.000) 0.173 0.687 ( 0.000 4.763 0.000) 4.763 0.709 ( -0.000 -1.627 -0.000) 1.627 0.772 ( 0.000 0.323 -0.000) 0.323 0.773 ( -0.000 -0.262 0.000) 0.262 0.806 ( 0.000 1.411 0.000) 1.411 0.811 ( 0.000 1.947 -0.000) 1.947 0.854 ( 0.000 0.425 -0.000) 0.425 0.882 ( 0.000 5.214 0.000) 5.214 0.925 ( -0.000 0.311 -0.000) 0.311 0.978 ( -0.000 -0.001 -0.000) 0.001 1.001 ( 0.000 0.919 -0.000) 0.919 1.020 ( 0.000 4.661 0.000) 4.661 1.050 ( 0.000 0.710 0.000) 0.710 1.074 ( -0.000 -0.070 -0.000) 0.070 1.080 ( 0.000 0.745 0.000) 0.745 1.106 ( 0.000 2.797 0.000) 2.797 1.156 ( 0.000 3.212 0.000) 3.212 1.157 ( -0.000 0.950 -0.000) 0.950 1.168 ( 0.000 -1.672 0.000) 1.672 1.181 ( 0.000 -0.434 -0.000) 0.434 1.205 ( 0.000 -1.198 0.000) 1.198 1.247 ( -0.000 -3.131 -0.000) 3.131 1.257 ( 0.000 -1.540 0.000) 1.540 1.320 ( 0.000 -0.816 -0.000) 0.816 1.324 ( -0.000 -0.329 0.000) 0.329 1.344 ( 0.000 2.903 -0.000) 2.903 1.407 ( -0.000 -0.766 0.000) 0.766 1.418 ( 0.000 -0.010 0.000) 0.010 1.448 ( 0.000 -3.065 -0.000) 3.065 1.483 ( 0.000 -0.383 0.000) 0.383 1.514 ( 0.000 -1.611 0.000) 1.611 1.521 ( -0.000 0.201 0.000) 0.201 1.546 ( -0.000 -2.886 -0.000) 2.886 1.597 ( 0.000 2.023 -0.000) 2.023 1.615 ( 0.000 -2.447 0.000) 2.447 1.626 ( 0.000 -0.754 0.000) 0.754 1.708 ( 0.000 0.027 0.000) 0.027 1.732 ( 0.000 2.684 0.000) 2.684 1.817 ( -0.000 2.116 -0.000) 2.116 1.928 ( 0.000 -0.398 0.000) 0.398 1.977 ( -0.000 0.206 -0.000) 0.206 1.995 ( 0.000 0.983 0.000) 0.983 1.998 ( 0.000 1.825 -0.000) 1.825 2.606 ( 0.000 2.554 0.000) 2.554 2.655 ( 0.000 0.498 0.000) 0.498 2.696 ( 0.000 3.340 0.000) 3.340 2.847 ( 0.000 2.564 0.000) 2.564 2.989 ( 0.000 1.407 0.000) 1.407 3.020 ( -0.000 -0.181 -0.000) 0.181 3.071 ( 0.000 3.660 0.000) 3.660 3.120 ( 0.000 0.976 0.000) 0.976 3.268 ( 0.000 -4.796 -0.000) 4.796 3.333 ( 0.000 -1.501 0.000) 1.501 3.386 ( -0.000 -0.111 -0.000) 0.111 3.470 ( 0.000 1.050 -0.000) 1.050 3.489 ( 0.000 -5.923 0.000) 5.923 3.588 ( 0.000 -1.257 0.000) 1.257 3.612 ( 0.000 0.120 0.000) 0.120 3.811 ( 0.000 -2.501 0.000) 2.501 3.825 ( -0.000 -5.245 -0.000) 5.245 3.957 ( 0.000 -3.681 0.000) 3.681 3.982 ( -0.000 -2.914 -0.000) 2.914 4.032 ( -0.000 -5.007 0.000) 5.007 4.152 ( 0.000 0.431 0.000) 0.431 4.290 ( 0.000 -5.061 0.000) 5.061 4.299 ( 0.000 3.532 0.000) 3.532 4.338 ( 0.000 -0.153 -0.000) 0.153 4.462 ( 0.000 0.336 -0.000) 0.336 4.503 ( -0.000 -1.707 -0.000) 1.707 4.546 ( 0.000 -0.606 0.000) 0.606 4.581 ( 0.000 -1.372 -0.000) 1.372 4.596 ( -0.000 -1.923 0.000) 1.923 4.650 ( 0.000 -0.982 0.000) 0.982 4.674 ( 0.000 -0.785 -0.000) 0.785 4.713 ( 0.000 -1.105 -0.000) 1.105 5.075 ( -0.000 2.963 0.000) 2.963 5.082 ( 0.000 4.546 -0.000) 4.546 5.106 ( -0.000 5.686 0.000) 5.686 5.191 ( 0.000 0.625 0.000) 0.625 5.267 ( 0.000 4.358 -0.000) 4.358 5.298 ( 0.000 1.064 0.000) 1.064 5.367 ( 0.000 3.062 -0.000) 3.062 5.384 ( -0.000 -2.323 0.000) 2.323 5.391 ( 0.000 -0.198 -0.000) 0.198 5.493 ( 0.000 0.739 0.000) 0.739 5.554 ( 0.000 1.547 0.000) 1.547 5.568 ( 0.000 -0.209 0.000) 0.209 10.902 ( 0.000 0.181 -0.000) 0.181 10.906 ( -0.000 -0.340 0.000) 0.340 10.927 ( 0.000 0.611 0.000) 0.611 10.941 ( -0.000 0.907 0.000) 0.907 12.277 ( 0.000 1.024 0.000) 1.024 12.286 ( 0.000 0.863 0.000) 0.863 12.296 ( 0.000 1.510 0.000) 1.510 12.322 ( -0.000 1.175 -0.000) 1.175 12.667 ( 0.000 -6.275 0.000) 6.275 12.697 ( 0.000 -2.395 -0.000) 2.395 12.785 ( 0.000 -0.479 0.000) 0.479 12.838 ( -0.000 1.678 -0.000) 1.678 12.870 ( 0.000 0.453 0.000) 0.453 12.941 ( 0.000 -1.509 -0.000) 1.509 12.965 ( -0.000 4.130 0.000) 4.130 13.040 ( 0.000 3.431 -0.000) 3.431 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.000 8.199 0.000) 8.199 0.436 ( 0.000 9.377 0.000) 9.377 0.599 ( 0.000 -3.360 0.000) 3.360 0.680 ( 0.000 1.889 0.000) 1.889 0.687 ( 0.000 0.955 0.000) 0.955 0.706 ( 0.000 2.114 0.000) 2.114 0.739 ( 0.000 -2.921 0.000) 2.921 0.748 ( 0.000 -1.974 0.000) 1.974 0.778 ( 0.000 -0.086 0.000) 0.086 0.825 ( 0.000 -0.591 0.000) 0.591 0.827 ( 0.000 -3.736 0.000) 3.736 0.877 ( 0.000 -2.492 0.000) 2.492 0.903 ( 0.000 1.578 0.000) 1.578 0.914 ( 0.000 5.539 0.000) 5.539 0.922 ( 0.000 0.111 0.000) 0.111 0.933 ( 0.000 10.335 0.000) 10.335 0.979 ( 0.000 -2.886 0.000) 2.886 0.997 ( 0.000 1.264 0.000) 1.264 0.999 ( 0.000 1.934 0.000) 1.934 1.025 ( 0.000 -2.546 0.000) 2.546 1.103 ( 0.000 -1.186 0.000) 1.186 1.121 ( 0.000 2.458 0.000) 2.458 1.130 ( 0.000 -1.962 0.000) 1.962 1.160 ( 0.000 -2.998 0.000) 2.998 1.196 ( 0.000 -1.005 0.000) 1.005 1.217 ( 0.000 0.660 0.000) 0.660 1.235 ( 0.000 2.174 0.000) 2.174 1.290 ( 0.000 1.624 0.000) 1.624 1.338 ( 0.000 1.974 0.000) 1.974 1.379 ( 0.000 0.186 0.000) 0.186 1.394 ( 0.000 -0.602 0.000) 0.602 1.409 ( 0.000 -0.281 0.000) 0.281 1.433 ( 0.000 1.395 0.000) 1.395 1.488 ( 0.000 1.670 0.000) 1.670 1.518 ( 0.000 1.891 0.000) 1.891 1.553 ( 0.000 -2.875 0.000) 2.875 1.558 ( 0.000 1.086 0.000) 1.086 1.585 ( 0.000 0.836 0.000) 0.836 1.605 ( 0.000 -1.234 0.000) 1.234 1.620 ( 0.000 -2.396 0.000) 2.396 1.632 ( 0.000 3.716 0.000) 3.716 1.712 ( 0.000 -1.171 0.000) 1.171 1.720 ( 0.000 -2.286 0.000) 2.286 1.737 ( 0.000 -1.456 0.000) 1.456 1.907 ( 0.000 -0.464 0.000) 0.464 1.935 ( 0.000 -1.353 0.000) 1.353 1.969 ( 0.000 -1.212 0.000) 1.212 2.003 ( 0.000 -0.418 0.000) 0.418 2.735 ( 0.000 3.788 0.000) 3.788 2.770 ( 0.000 2.522 0.000) 2.522 2.770 ( 0.000 0.011 0.000) 0.011 2.864 ( 0.000 -4.404 0.000) 4.404 2.889 ( 0.000 1.742 0.000) 1.742 2.999 ( 0.000 -3.353 0.000) 3.353 3.018 ( 0.000 1.256 0.000) 1.256 3.093 ( 0.000 -2.835 0.000) 2.835 3.221 ( 0.000 4.129 0.000) 4.129 3.298 ( 0.000 0.988 0.000) 0.988 3.319 ( 0.000 -1.345 0.000) 1.345 3.424 ( 0.000 -5.438 0.000) 5.438 3.554 ( 0.000 -3.094 0.000) 3.094 3.612 ( 0.000 -4.411 0.000) 4.411 3.725 ( 0.000 1.988 0.000) 1.988 3.790 ( 0.000 -0.583 0.000) 0.583 3.865 ( 0.000 0.599 0.000) 0.599 3.890 ( 0.000 -0.535 0.000) 0.535 4.030 ( 0.000 1.283 0.000) 1.283 4.120 ( 0.000 -0.635 0.000) 0.635 4.123 ( 0.000 -3.131 0.000) 3.131 4.141 ( 0.000 -1.478 0.000) 1.478 4.357 ( 0.000 -0.485 0.000) 0.485 4.385 ( 0.000 -1.847 0.000) 1.847 4.530 ( 0.000 3.668 0.000) 3.668 4.533 ( 0.000 -1.211 0.000) 1.211 4.543 ( 0.000 -1.027 0.000) 1.027 4.623 ( 0.000 1.734 0.000) 1.734 4.642 ( 0.000 -0.805 0.000) 0.805 4.668 ( 0.000 -0.124 0.000) 0.124 4.689 ( 0.000 1.843 0.000) 1.843 4.745 ( 0.000 -8.147 0.000) 8.147 5.106 ( 0.000 0.967 0.000) 0.967 5.119 ( 0.000 -1.706 0.000) 1.706 5.144 ( 0.000 0.424 0.000) 0.424 5.150 ( 0.000 -0.390 0.000) 0.390 5.210 ( 0.000 6.378 0.000) 6.378 5.310 ( 0.000 -1.401 0.000) 1.401 5.331 ( 0.000 -2.260 0.000) 2.260 5.350 ( 0.000 2.951 0.000) 2.951 5.428 ( 0.000 -0.036 0.000) 0.036 5.453 ( 0.000 -1.566 0.000) 1.566 5.522 ( 0.000 0.943 0.000) 0.943 5.527 ( 0.000 3.271 0.000) 3.271 10.890 ( 0.000 0.322 0.000) 0.322 10.896 ( 0.000 0.096 0.000) 0.096 10.922 ( 0.000 0.882 0.000) 0.882 10.950 ( 0.000 -0.281 0.000) 0.281 12.276 ( 0.000 1.561 0.000) 1.561 12.298 ( 0.000 1.822 0.000) 1.822 12.331 ( 0.000 -0.729 0.000) 0.729 12.414 ( 0.000 -2.618 0.000) 2.618 12.576 ( 0.000 0.417 0.000) 0.417 12.605 ( 0.000 1.568 0.000) 1.568 12.664 ( 0.000 -2.478 0.000) 2.478 12.676 ( 0.000 -1.131 0.000) 1.131 12.885 ( 0.000 1.262 0.000) 1.262 12.893 ( 0.000 1.257 0.000) 1.257 13.093 ( 0.000 3.073 0.000) 3.073 13.194 ( 0.000 -2.301 0.000) 2.301 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.838 4.278 -0.131) 4.361 0.508 ( 4.585 7.035 2.076) 8.650 0.566 ( -4.350 -2.582 2.050) 5.458 0.639 ( -0.515 -1.907 -0.584) 2.060 0.678 ( -2.198 -0.350 -1.234) 2.545 0.722 ( -0.759 -0.162 0.034) 0.777 0.731 ( -0.321 -1.855 -0.179) 1.891 0.745 ( -0.895 0.489 0.359) 1.081 0.766 ( 1.624 -0.161 -1.130) 1.985 0.806 ( 1.592 3.347 0.874) 3.807 0.849 ( 0.155 -0.805 -0.777) 1.130 0.867 ( -1.223 2.532 -0.044) 2.813 0.907 ( 1.236 1.369 -1.751) 2.543 0.937 ( 3.151 -0.975 1.037) 3.458 0.949 ( 1.570 0.141 -0.069) 1.578 0.980 ( 2.163 1.952 0.925) 3.057 1.003 ( 2.231 0.965 -1.276) 2.745 1.028 ( 1.562 0.008 -0.402) 1.613 1.036 ( 3.516 5.041 0.896) 6.211 1.057 ( 2.774 0.593 -0.029) 2.837 1.100 ( -0.838 0.814 2.014) 2.329 1.123 ( 0.575 -0.877 0.462) 1.146 1.149 ( -1.351 -0.316 -1.636) 2.145 1.157 ( 1.790 -1.087 -1.779) 2.747 1.178 ( -0.362 -2.145 0.265) 2.191 1.207 ( -1.458 1.851 1.038) 2.575 1.242 ( 0.095 1.401 -0.115) 1.409 1.287 ( -1.474 0.695 -0.045) 1.630 1.336 ( -2.468 -0.061 0.359) 2.495 1.343 ( -0.662 -1.191 0.325) 1.401 1.361 ( -0.677 2.430 0.142) 2.527 1.401 ( -0.436 -1.387 -2.258) 2.686 1.423 ( -0.320 0.412 -0.783) 0.941 1.478 ( -1.414 0.240 1.614) 2.159 1.497 ( -1.891 1.087 1.176) 2.478 1.542 ( -1.319 0.980 1.880) 2.496 1.556 ( -1.572 -3.927 -0.320) 4.242 1.569 ( -1.330 -0.604 0.938) 1.736 1.590 ( 0.042 -0.862 -1.124) 1.417 1.643 ( 0.919 1.857 -1.847) 2.776 1.652 ( 0.952 -0.950 0.255) 1.369 1.676 ( -1.256 -0.123 -0.084) 1.265 1.736 ( 1.622 0.020 0.913) 1.861 1.768 ( 1.829 0.628 -0.055) 1.934 1.909 ( 0.878 -0.046 -0.235) 0.910 1.960 ( 0.382 0.267 0.028) 0.467 1.984 ( 1.274 -1.760 0.283) 2.191 1.993 ( 0.759 -1.038 -0.874) 1.555 2.706 ( -1.348 2.961 -0.749) 3.339 2.758 ( -2.208 -0.422 -0.057) 2.248 2.792 ( 1.819 3.620 0.947) 4.161 2.866 ( 0.027 0.423 -0.106) 0.437 2.930 ( 2.495 1.420 0.859) 2.997 3.032 ( 2.568 -3.918 1.337) 4.871 3.057 ( 1.747 -0.385 -0.895) 2.001 3.111 ( 2.095 -2.148 -0.459) 3.036 3.229 ( 1.569 2.890 -0.897) 3.408 3.272 ( -3.322 -0.691 -1.822) 3.851 3.286 ( -0.549 0.455 0.216) 0.745 3.428 ( -0.086 -5.753 1.284) 5.895 3.563 ( -0.040 -0.170 1.277) 1.289 3.593 ( -2.030 -3.462 -1.353) 4.236 3.674 ( -1.644 -1.508 1.021) 2.454 3.765 ( -2.189 -1.320 -0.160) 2.561 3.795 ( -4.697 0.801 -1.063) 4.882 3.835 ( -3.737 -1.936 -1.012) 4.329 4.011 ( -2.526 1.384 0.088) 2.882 4.086 ( -4.573 -1.686 0.970) 4.969 4.152 ( 2.756 -2.726 -0.735) 3.946 4.164 ( 2.169 -1.328 0.209) 2.552 4.362 ( 0.112 -0.494 0.407) 0.650 4.395 ( 0.949 -2.226 -0.300) 2.439 4.498 ( -2.207 0.524 0.486) 2.320 4.512 ( -2.484 1.430 -0.769) 2.968 4.529 ( -0.870 -0.474 0.735) 1.233 4.602 ( -2.172 -0.292 -0.336) 2.217 4.631 ( -1.487 -0.244 1.754) 2.313 4.659 ( -1.338 2.157 -0.519) 2.591 4.697 ( 0.857 -2.251 -0.425) 2.445 4.735 ( -1.109 -3.683 0.531) 3.883 5.076 ( -1.159 1.178 0.184) 1.663 5.114 ( 1.438 0.172 -1.667) 2.209 5.156 ( 2.467 -1.059 -0.782) 2.796 5.211 ( 1.235 -0.807 -0.483) 1.552 5.245 ( 2.662 4.863 1.899) 5.860 5.324 ( 0.197 -0.283 -1.141) 1.192 5.344 ( 0.707 0.264 -1.655) 1.819 5.378 ( 3.746 2.545 1.189) 4.683 5.450 ( 0.049 -1.241 0.123) 1.248 5.458 ( 2.676 0.254 -0.394) 2.717 5.512 ( -1.402 2.865 1.431) 3.496 5.531 ( 0.544 0.759 0.500) 1.059 10.890 ( 0.181 0.509 -0.111) 0.552 10.904 ( 0.618 0.041 0.167) 0.642 10.926 ( 0.022 0.660 0.439) 0.793 10.949 ( 0.130 -0.146 -0.598) 0.630 12.279 ( 0.318 1.137 -0.140) 1.189 12.301 ( 0.150 1.254 -0.007) 1.263 12.320 ( -0.595 0.673 0.664) 1.118 12.398 ( -0.989 -0.961 -0.177) 1.390 12.576 ( 0.189 -0.532 -0.939) 1.095 12.625 ( 0.552 -1.726 -1.269) 2.213 12.683 ( 3.495 0.316 0.348) 3.527 12.750 ( 4.303 -2.334 2.641) 5.562 12.880 ( -0.280 1.455 -0.139) 1.488 12.894 ( 0.170 0.818 -0.561) 1.007 13.074 ( -1.504 3.344 0.204) 3.672 13.170 ( -2.006 -1.288 -0.630) 2.465 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 2.361 0.939 -0.186) 2.547 0.497 ( -2.275 -0.734 1.505) 2.824 0.574 ( 0.763 6.820 0.217) 6.866 0.618 ( 0.551 0.536 -1.376) 1.576 0.681 ( 0.577 -2.191 -0.336) 2.291 0.716 ( -0.566 1.386 0.384) 1.546 0.729 ( 1.389 0.001 0.465) 1.465 0.754 ( 3.023 -1.926 -1.110) 3.752 0.786 ( -0.063 2.455 -0.920) 2.623 0.831 ( 1.949 1.982 -1.153) 3.009 0.839 ( -0.939 1.791 2.614) 3.305 0.873 ( 0.067 0.765 -1.152) 1.385 0.900 ( -2.497 1.554 -0.753) 3.036 0.948 ( -1.184 -0.946 1.152) 1.904 0.994 ( 2.831 -0.290 -0.476) 2.885 1.010 ( 0.759 -1.013 0.067) 1.268 1.039 ( 1.476 1.556 -1.495) 2.614 1.063 ( -0.514 1.496 -1.755) 2.362 1.084 ( -0.309 0.857 1.340) 1.621 1.095 ( 2.023 -1.747 -0.893) 2.818 1.116 ( 2.448 1.202 -0.372) 2.753 1.123 ( -0.206 -0.942 -0.200) 0.984 1.137 ( -1.079 2.907 1.289) 3.358 1.158 ( -0.457 -2.471 0.365) 2.539 1.176 ( 1.951 0.452 0.134) 2.008 1.203 ( 0.236 0.531 0.535) 0.790 1.237 ( 0.238 1.506 1.137) 1.902 1.259 ( -3.985 -2.231 0.041) 4.567 1.302 ( 0.333 0.685 1.117) 1.352 1.317 ( -0.680 -0.537 -1.828) 2.023 1.356 ( 0.332 -0.860 -0.390) 1.001 1.404 ( 0.744 -0.870 -1.769) 2.107 1.413 ( 0.401 1.125 -0.068) 1.197 1.441 ( -1.650 -0.741 0.382) 1.848 1.486 ( -3.241 -0.859 1.280) 3.589 1.505 ( 0.579 -0.328 0.132) 0.679 1.517 ( -1.374 -2.493 0.548) 2.899 1.541 ( -1.746 0.357 1.165) 2.129 1.578 ( -1.388 -1.666 -0.925) 2.357 1.613 ( -1.680 0.635 -0.415) 1.843 1.666 ( 1.775 2.583 -1.276) 3.384 1.717 ( 2.272 2.036 0.377) 3.074 1.770 ( 0.865 1.720 0.672) 2.039 1.809 ( 2.177 0.245 0.120) 2.194 1.939 ( 1.516 1.045 -0.292) 1.864 1.953 ( 0.042 0.820 0.208) 0.847 1.993 ( 0.672 -0.190 0.725) 1.007 2.031 ( 0.820 -1.522 -0.256) 1.747 2.669 ( -1.695 1.990 -0.372) 2.640 2.707 ( -2.658 0.476 0.477) 2.742 2.810 ( -0.832 5.181 -0.757) 5.302 2.880 ( 1.797 2.509 -0.312) 3.102 2.967 ( 1.864 0.002 -0.382) 1.903 3.045 ( -1.152 0.426 -0.408) 1.294 3.105 ( 2.056 -3.198 3.178) 4.956 3.147 ( 1.628 -1.866 -3.409) 4.214 3.181 ( -4.290 0.217 -0.907) 4.390 3.274 ( 2.423 -1.777 0.066) 3.006 3.312 ( 2.372 -1.164 0.800) 2.760 3.394 ( -3.112 -2.861 0.910) 4.324 3.541 ( -2.472 0.348 -2.079) 3.249 3.592 ( 2.713 1.616 1.034) 3.323 3.663 ( -2.339 -1.302 0.683) 2.762 3.722 ( -0.071 -0.853 -0.062) 0.858 3.761 ( -1.065 -3.136 0.120) 3.314 3.783 ( 2.006 -5.284 1.433) 5.831 3.951 ( -2.670 -1.230 -0.262) 2.951 3.984 ( -4.965 -3.222 0.186) 5.922 4.179 ( -0.045 0.300 -0.278) 0.412 4.200 ( 1.028 -2.624 0.788) 2.927 4.351 ( -1.479 -0.300 1.111) 1.874 4.399 ( -1.410 -1.433 0.028) 2.011 4.460 ( -1.156 1.878 -0.538) 2.270 4.472 ( -0.231 -0.939 -0.165) 0.981 4.522 ( -0.040 -0.956 0.564) 1.111 4.564 ( -1.156 -0.171 -0.250) 1.195 4.592 ( -2.537 -0.657 0.089) 2.622 4.637 ( -1.355 -2.399 -0.654) 2.832 4.652 ( -1.548 -0.023 -0.287) 1.575 4.734 ( -0.598 0.156 -0.274) 0.676 5.092 ( 1.986 1.668 -0.189) 2.600 5.145 ( 1.884 -0.536 -2.297) 3.019 5.189 ( 1.353 0.453 -1.564) 2.117 5.228 ( 0.161 1.902 1.589) 2.483 5.280 ( 0.248 1.282 0.600) 1.437 5.301 ( -1.152 0.116 -0.789) 1.401 5.355 ( 1.010 1.345 -0.197) 1.694 5.437 ( -0.010 2.270 0.085) 2.272 5.475 ( -0.339 1.969 2.758) 3.406 5.487 ( 1.772 3.361 0.752) 3.873 5.527 ( 2.731 -0.258 -0.607) 2.810 5.558 ( 2.041 -0.027 -0.375) 2.075 10.898 ( 0.586 0.612 -0.145) 0.860 10.919 ( 0.421 0.136 0.206) 0.488 10.924 ( -0.068 0.463 0.380) 0.603 10.951 ( 0.237 -0.013 -0.299) 0.381 12.288 ( 0.626 1.021 0.102) 1.201 12.309 ( 0.459 0.414 0.867) 1.065 12.320 ( 0.081 2.076 0.172) 2.085 12.372 ( -1.211 0.600 -1.315) 1.885 12.569 ( -0.017 -2.336 -1.732) 2.908 12.628 ( 0.445 -3.216 -1.167) 3.450 12.757 ( 2.802 0.879 0.657) 3.009 12.840 ( 2.635 -1.985 2.154) 3.939 12.879 ( 0.104 1.364 0.747) 1.559 12.893 ( 0.321 0.103 -1.273) 1.316 13.052 ( -0.724 3.622 0.901) 3.802 13.122 ( -1.964 0.604 -0.434) 2.100 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 1.626 -0.000) 1.626 0.481 ( 0.000 1.933 0.000) 1.933 0.580 ( -0.000 5.358 -0.000) 5.358 0.639 ( -0.000 1.532 -0.000) 1.532 0.680 ( -0.000 -0.929 0.000) 0.929 0.697 ( 0.000 3.204 0.000) 3.204 0.761 ( -0.000 -0.351 0.000) 0.351 0.775 ( 0.000 3.744 0.000) 3.744 0.792 ( 0.000 0.756 -0.000) 0.756 0.825 ( 0.000 -0.803 -0.000) 0.803 0.856 ( 0.000 2.659 0.000) 2.659 0.858 ( -0.000 -0.981 0.000) 0.981 0.893 ( 0.000 -0.150 0.000) 0.150 0.924 ( -0.000 -0.447 0.000) 0.447 1.022 ( 0.000 0.304 0.000) 0.304 1.022 ( -0.000 0.353 -0.000) 0.353 1.040 ( -0.000 -0.414 0.000) 0.414 1.049 ( 0.000 -1.014 -0.000) 1.014 1.089 ( 0.000 0.944 -0.000) 0.944 1.101 ( 0.000 -0.208 0.000) 0.208 1.125 ( -0.000 0.394 0.000) 0.394 1.132 ( 0.000 -2.725 -0.000) 2.725 1.134 ( -0.000 -2.161 -0.000) 2.161 1.144 ( 0.000 0.855 0.000) 0.855 1.209 ( 0.000 -0.202 0.000) 0.202 1.213 ( -0.000 -2.038 0.000) 2.038 1.222 ( 0.000 0.525 -0.000) 0.525 1.233 ( 0.000 1.188 -0.000) 1.188 1.285 ( -0.000 -0.242 0.000) 0.242 1.317 ( 0.000 -0.066 0.000) 0.066 1.384 ( -0.000 -0.802 -0.000) 0.802 1.392 ( 0.000 -2.217 0.000) 2.217 1.415 ( 0.000 -0.141 -0.000) 0.141 1.429 ( 0.000 1.307 0.000) 1.307 1.470 ( 0.000 -2.267 0.000) 2.267 1.487 ( -0.000 -0.005 0.000) 0.005 1.517 ( -0.000 0.702 0.000) 0.702 1.533 ( 0.000 0.970 0.000) 0.970 1.556 ( 0.000 -0.947 -0.000) 0.947 1.586 ( -0.000 -0.380 -0.000) 0.380 1.685 ( 0.000 4.090 0.000) 4.090 1.742 ( 0.000 2.700 -0.000) 2.700 1.780 ( 0.000 1.392 -0.000) 1.392 1.838 ( -0.000 -0.432 0.000) 0.432 1.938 ( 0.000 1.340 0.000) 1.340 1.986 ( 0.000 0.533 -0.000) 0.533 2.007 ( -0.000 -0.013 -0.000) 0.013 2.020 ( 0.000 0.163 0.000) 0.163 2.657 ( 0.000 1.930 0.000) 1.930 2.666 ( -0.000 0.621 0.000) 0.621 2.795 ( 0.000 5.820 0.000) 5.820 2.900 ( 0.000 1.837 0.000) 1.837 3.002 ( 0.000 -1.544 -0.000) 1.544 3.025 ( -0.000 1.213 0.000) 1.213 3.121 ( 0.000 0.387 0.000) 0.387 3.127 ( 0.000 -0.362 0.000) 0.362 3.158 ( 0.000 -3.897 -0.000) 3.897 3.303 ( 0.000 -3.144 -0.000) 3.144 3.353 ( 0.000 -3.753 0.000) 3.753 3.362 ( -0.000 -0.957 -0.000) 0.957 3.500 ( 0.000 1.811 -0.000) 1.811 3.621 ( 0.000 3.541 -0.000) 3.541 3.626 ( -0.000 -1.006 0.000) 1.006 3.730 ( -0.000 -2.549 0.000) 2.549 3.762 ( 0.000 -1.795 0.000) 1.795 3.849 ( 0.000 -8.060 0.000) 8.060 3.898 ( -0.000 -1.945 -0.000) 1.945 3.931 ( 0.000 -3.834 0.000) 3.834 4.175 ( 0.000 1.347 0.000) 1.347 4.208 ( 0.000 -2.542 -0.000) 2.542 4.336 ( 0.000 -0.244 0.000) 0.244 4.370 ( 0.000 0.781 -0.000) 0.781 4.458 ( 0.000 1.233 -0.000) 1.233 4.471 ( -0.000 0.307 0.000) 0.307 4.510 ( 0.000 -1.181 0.000) 1.181 4.545 ( 0.000 -2.322 0.000) 2.322 4.585 ( 0.000 -0.334 0.000) 0.334 4.615 ( 0.000 -4.093 -0.000) 4.093 4.640 ( 0.000 0.902 0.000) 0.902 4.717 ( 0.000 -0.044 -0.000) 0.044 5.129 ( 0.000 1.659 -0.000) 1.659 5.143 ( 0.000 1.366 -0.000) 1.366 5.201 ( 0.000 0.712 0.000) 0.712 5.230 ( -0.000 3.817 0.000) 3.817 5.284 ( -0.000 -1.015 0.000) 1.015 5.286 ( 0.000 -1.144 -0.000) 1.144 5.370 ( 0.000 1.319 0.000) 1.319 5.434 ( 0.000 2.882 0.000) 2.882 5.461 ( 0.000 4.321 0.000) 4.321 5.517 ( 0.000 1.187 -0.000) 1.187 5.567 ( 0.000 0.328 0.000) 0.328 5.578 ( 0.000 0.535 0.000) 0.535 10.907 ( 0.000 0.365 0.000) 0.365 10.917 ( -0.000 1.108 -0.000) 1.108 10.931 ( 0.000 -0.243 0.000) 0.243 10.952 ( -0.000 0.044 0.000) 0.044 12.303 ( -0.000 1.327 -0.000) 1.327 12.307 ( 0.000 1.038 0.000) 1.038 12.334 ( 0.000 1.786 0.000) 1.786 12.343 ( -0.000 0.713 -0.000) 0.713 12.564 ( 0.000 -3.093 0.000) 3.093 12.630 ( 0.000 -3.887 0.000) 3.887 12.789 ( 0.000 1.015 0.000) 1.015 12.866 ( -0.000 0.166 0.000) 0.166 12.888 ( 0.000 0.886 -0.000) 0.886 12.897 ( 0.000 -1.680 0.000) 1.680 13.050 ( 0.000 3.666 0.000) 3.666 13.099 ( 0.000 1.700 -0.000) 1.700 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 -3.581 0.000) 3.581 0.531 ( 0.000 3.581 0.000) 3.581 0.616 ( 0.000 -7.742 0.000) 7.742 0.616 ( 0.000 7.742 0.000) 7.742 0.678 ( 0.000 -0.254 0.000) 0.254 0.678 ( 0.000 0.254 0.000) 0.254 0.748 ( 0.000 -2.515 0.000) 2.515 0.748 ( 0.000 2.515 0.000) 2.515 0.790 ( 0.000 -2.739 0.000) 2.739 0.790 ( 0.000 2.739 0.000) 2.739 0.811 ( 0.000 -3.371 0.000) 3.371 0.811 ( 0.000 3.371 0.000) 3.371 0.918 ( 0.000 -0.239 0.000) 0.239 0.918 ( 0.000 0.239 0.000) 0.239 0.969 ( 0.000 -2.075 0.000) 2.075 0.969 ( 0.000 2.075 0.000) 2.075 0.990 ( 0.000 -1.561 0.000) 1.561 0.990 ( 0.000 1.561 0.000) 1.561 1.078 ( 0.000 -4.531 0.000) 4.531 1.078 ( 0.000 4.531 0.000) 4.531 1.085 ( 0.000 -1.651 0.000) 1.651 1.085 ( 0.000 1.651 0.000) 1.651 1.163 ( 0.000 -1.633 0.000) 1.633 1.163 ( 0.000 1.633 0.000) 1.633 1.183 ( 0.000 -2.947 0.000) 2.947 1.183 ( 0.000 2.947 0.000) 2.947 1.309 ( 0.000 -1.755 0.000) 1.755 1.309 ( 0.000 1.755 0.000) 1.755 1.319 ( 0.000 -3.949 0.000) 3.949 1.319 ( 0.000 3.949 0.000) 3.949 1.433 ( 0.000 -0.745 0.000) 0.745 1.433 ( 0.000 0.745 0.000) 0.745 1.451 ( 0.000 -2.534 0.000) 2.534 1.451 ( 0.000 2.534 0.000) 2.534 1.536 ( 0.000 -2.790 0.000) 2.790 1.536 ( 0.000 2.790 0.000) 2.790 1.577 ( 0.000 -0.445 0.000) 0.445 1.577 ( 0.000 0.445 0.000) 0.445 1.597 ( 0.000 -0.862 0.000) 0.862 1.597 ( 0.000 0.862 0.000) 0.862 1.676 ( 0.000 -0.087 0.000) 0.087 1.676 ( 0.000 0.087 0.000) 0.087 1.719 ( 0.000 -2.193 0.000) 2.193 1.719 ( 0.000 2.193 0.000) 2.193 1.906 ( 0.000 -0.731 0.000) 0.731 1.906 ( 0.000 0.731 0.000) 0.731 1.980 ( 0.000 -1.480 0.000) 1.480 1.980 ( 0.000 1.480 0.000) 1.480 2.783 ( 0.000 -1.989 0.000) 1.989 2.783 ( 0.000 1.989 0.000) 1.989 2.802 ( 0.000 -1.252 0.000) 1.252 2.802 ( 0.000 1.252 0.000) 1.252 2.935 ( 0.000 -2.821 0.000) 2.821 2.935 ( 0.000 2.821 0.000) 2.821 3.046 ( 0.000 -1.609 0.000) 1.609 3.046 ( 0.000 1.609 0.000) 1.609 3.281 ( 0.000 -1.674 0.000) 1.674 3.281 ( 0.000 1.674 0.000) 1.674 3.337 ( 0.000 -3.379 0.000) 3.379 3.337 ( 0.000 3.379 0.000) 3.379 3.538 ( 0.000 -1.894 0.000) 1.894 3.538 ( 0.000 1.894 0.000) 1.894 3.768 ( 0.000 -1.645 0.000) 1.645 3.768 ( 0.000 1.645 0.000) 1.645 3.879 ( 0.000 -0.723 0.000) 0.723 3.879 ( 0.000 0.723 0.000) 0.723 4.059 ( 0.000 -2.145 0.000) 2.145 4.059 ( 0.000 2.145 0.000) 2.145 4.125 ( 0.000 -0.700 0.000) 0.700 4.125 ( 0.000 0.700 0.000) 0.700 4.358 ( 0.000 -0.640 0.000) 0.640 4.358 ( 0.000 0.640 0.000) 0.640 4.546 ( 0.000 -1.771 0.000) 1.771 4.546 ( 0.000 1.771 0.000) 1.771 4.571 ( 0.000 -3.694 0.000) 3.694 4.571 ( 0.000 3.694 0.000) 3.694 4.643 ( 0.000 -0.338 0.000) 0.338 4.643 ( 0.000 0.338 0.000) 0.338 4.707 ( 0.000 -0.282 0.000) 0.282 4.707 ( 0.000 0.282 0.000) 0.282 5.105 ( 0.000 -0.537 0.000) 0.537 5.105 ( 0.000 0.537 0.000) 0.537 5.144 ( 0.000 -0.190 0.000) 0.190 5.144 ( 0.000 0.190 0.000) 0.190 5.286 ( 0.000 -0.751 0.000) 0.751 5.286 ( 0.000 0.751 0.000) 0.751 5.353 ( 0.000 -3.550 0.000) 3.550 5.353 ( 0.000 3.550 0.000) 3.550 5.430 ( 0.000 -0.105 0.000) 0.105 5.430 ( 0.000 0.105 0.000) 0.105 5.544 ( 0.000 -0.907 0.000) 0.907 5.544 ( 0.000 0.907 0.000) 0.907 10.895 ( 0.000 -0.154 0.000) 0.154 10.895 ( 0.000 0.154 0.000) 0.154 10.940 ( 0.000 -0.711 0.000) 0.711 10.940 ( 0.000 0.711 0.000) 0.711 12.303 ( 0.000 -0.930 0.000) 0.930 12.303 ( 0.000 0.930 0.000) 0.930 12.358 ( 0.000 -2.617 0.000) 2.617 12.358 ( 0.000 2.617 0.000) 2.617 12.599 ( 0.000 -1.682 0.000) 1.682 12.599 ( 0.000 1.682 0.000) 1.682 12.652 ( 0.000 -1.109 0.000) 1.109 12.652 ( 0.000 1.109 0.000) 1.109 12.904 ( 0.000 -0.282 0.000) 0.282 12.904 ( 0.000 0.282 0.000) 0.282 13.147 ( 0.000 -2.344 0.000) 2.344 13.147 ( 0.000 2.344 0.000) 2.344 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -2.849 -3.910 0.446) 4.859 0.490 ( -2.849 3.910 0.446) 4.859 0.629 ( 0.706 -4.199 1.190) 4.421 0.629 ( 0.706 4.199 1.190) 4.421 0.649 ( -1.008 -2.890 0.440) 3.093 0.649 ( -1.008 2.890 0.440) 3.093 0.739 ( -0.677 -1.065 0.413) 1.328 0.739 ( -0.677 1.065 0.413) 1.328 0.802 ( 1.979 -2.706 -1.529) 3.684 0.802 ( 1.979 2.706 -1.529) 3.684 0.875 ( 3.323 -3.192 0.661) 4.655 0.875 ( 3.323 3.192 0.661) 4.655 0.945 ( 0.761 -1.008 0.146) 1.271 0.945 ( 0.761 1.008 0.146) 1.271 0.959 ( 0.868 -2.138 -2.371) 3.308 0.959 ( 0.868 2.138 -2.371) 3.308 1.024 ( 2.147 -1.980 0.143) 2.924 1.024 ( 2.147 1.980 0.143) 2.924 1.063 ( 0.078 -4.358 0.264) 4.367 1.063 ( 0.078 4.358 0.264) 4.367 1.115 ( 2.211 -1.760 0.165) 2.831 1.115 ( 2.211 1.760 0.165) 2.831 1.152 ( -1.492 -0.680 -0.883) 1.862 1.152 ( -1.492 0.680 -0.883) 1.862 1.205 ( 1.093 -3.408 2.543) 4.391 1.205 ( 1.093 3.408 2.543) 4.391 1.279 ( -2.160 -2.143 -1.252) 3.290 1.279 ( -2.160 2.143 -1.252) 3.290 1.318 ( -1.741 -0.949 0.617) 2.077 1.318 ( -1.741 0.949 0.617) 2.077 1.405 ( -0.180 -2.035 -1.235) 2.387 1.405 ( -0.180 2.035 -1.235) 2.387 1.434 ( -2.029 -4.079 1.524) 4.804 1.434 ( -2.029 4.079 1.524) 4.804 1.514 ( -2.079 -2.328 -0.728) 3.205 1.514 ( -2.079 2.328 -0.728) 3.205 1.550 ( -1.796 -0.746 1.144) 2.256 1.550 ( -1.796 0.746 1.144) 2.256 1.611 ( 0.332 -2.532 0.097) 2.556 1.611 ( 0.332 2.532 0.097) 2.556 1.676 ( 1.500 -0.556 -1.193) 1.996 1.676 ( 1.500 0.556 -1.193) 1.996 1.759 ( 2.303 -1.599 0.648) 2.878 1.759 ( 2.303 1.599 0.648) 2.878 1.930 ( 2.304 -2.245 -0.229) 3.225 1.930 ( 2.304 2.245 -0.229) 3.225 1.977 ( -0.087 -0.994 -0.227) 1.023 1.977 ( -0.087 0.994 -0.227) 1.023 2.745 ( -1.958 -1.009 -0.493) 2.257 2.745 ( -1.958 1.009 -0.493) 2.257 2.857 ( 2.864 -1.890 0.808) 3.525 2.857 ( 2.864 1.890 0.808) 3.525 2.965 ( 1.863 -2.245 0.766) 3.017 2.965 ( 1.863 2.245 0.766) 3.017 3.069 ( 1.883 -1.548 -0.375) 2.466 3.069 ( 1.883 1.548 -0.375) 2.466 3.261 ( -2.933 -1.125 0.496) 3.181 3.261 ( -2.933 1.125 0.496) 3.181 3.329 ( 1.155 -3.915 -1.247) 4.268 3.329 ( 1.155 3.915 -1.247) 4.268 3.543 ( 0.783 -0.564 0.033) 0.965 3.543 ( 0.783 0.564 0.033) 0.965 3.717 ( -3.979 -3.260 1.018) 5.244 3.717 ( -3.979 3.260 1.018) 5.244 3.810 ( -4.669 -0.748 -1.397) 4.930 3.810 ( -4.669 0.748 -1.397) 4.930 4.047 ( -3.668 -1.955 0.019) 4.157 4.047 ( -3.668 1.955 0.019) 4.157 4.136 ( 2.336 -0.864 0.198) 2.498 4.136 ( 2.336 0.864 0.198) 2.498 4.363 ( 0.328 -0.740 -0.119) 0.818 4.363 ( 0.328 0.740 -0.119) 0.818 4.519 ( -1.788 -1.756 -0.371) 2.533 4.519 ( -1.788 1.756 -0.371) 2.533 4.549 ( -2.420 -2.290 0.760) 3.417 4.549 ( -2.420 2.290 0.760) 3.417 4.636 ( -1.268 -0.767 1.201) 1.908 4.636 ( -1.268 0.767 1.201) 1.908 4.716 ( 0.737 -1.555 -0.991) 1.986 4.716 ( 0.737 1.555 -0.991) 1.986 5.100 ( 0.185 -1.013 -1.015) 1.445 5.100 ( 0.185 1.013 -1.015) 1.445 5.159 ( 1.875 -1.788 -0.146) 2.595 5.159 ( 1.875 1.788 -0.146) 2.595 5.329 ( 1.619 -0.743 -0.927) 2.008 5.329 ( 1.619 0.743 -0.927) 2.008 5.371 ( 2.006 -4.647 1.516) 5.284 5.371 ( 2.006 4.647 1.516) 5.284 5.448 ( 2.401 -1.396 -0.603) 2.842 5.448 ( 2.401 1.396 -0.603) 2.842 5.539 ( -0.623 -0.072 0.933) 1.124 5.539 ( -0.623 0.072 0.933) 1.124 10.900 ( 0.400 -0.357 0.157) 0.558 10.900 ( 0.400 0.357 0.157) 0.558 10.940 ( 0.105 -0.648 -0.235) 0.698 10.940 ( 0.105 0.648 -0.235) 0.698 12.299 ( -0.131 -0.744 0.016) 0.756 12.299 ( -0.131 0.744 0.016) 0.756 12.361 ( 0.205 -2.287 0.188) 2.304 12.361 ( 0.205 2.287 0.188) 2.304 12.588 ( -0.488 -1.496 -1.398) 2.104 12.588 ( -0.488 1.496 -1.398) 2.104 12.706 ( 3.979 -1.762 1.488) 4.599 12.706 ( 3.979 1.762 1.488) 4.599 12.901 ( -0.187 -0.355 -0.287) 0.493 12.901 ( -0.187 0.355 -0.287) 0.493 13.131 ( -1.228 -2.298 -0.020) 2.605 13.131 ( -1.228 2.298 -0.020) 2.605 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 1.565 -1.490 0.470) 2.212 0.478 ( 1.565 1.490 0.470) 2.212 0.637 ( 1.508 -1.303 -0.108) 1.996 0.637 ( 1.508 1.303 -0.108) 1.996 0.683 ( 1.677 -3.520 -0.113) 3.901 0.683 ( 1.677 3.520 -0.113) 3.901 0.737 ( 0.947 -0.627 0.491) 1.237 0.737 ( 0.947 0.627 0.491) 1.237 0.845 ( 2.027 -2.526 -0.798) 3.336 0.845 ( 2.027 2.526 -0.798) 3.336 0.879 ( -1.535 -1.779 -0.702) 2.452 0.879 ( -1.535 1.779 -0.702) 2.452 0.927 ( -2.547 -0.979 0.321) 2.748 0.927 ( -2.547 0.979 0.321) 2.748 0.990 ( 0.911 -1.116 0.772) 1.634 0.990 ( 0.911 1.116 0.772) 1.634 1.041 ( 1.321 -0.472 -0.857) 1.644 1.041 ( 1.321 0.472 -0.857) 1.644 1.100 ( -1.807 -1.840 -0.285) 2.594 1.100 ( -1.807 1.840 -0.285) 2.594 1.111 ( 1.936 -1.506 -0.556) 2.515 1.111 ( 1.936 1.506 -0.556) 2.515 1.156 ( 0.209 -1.985 -0.649) 2.099 1.156 ( 0.209 1.985 -0.649) 2.099 1.205 ( -2.409 -2.420 2.148) 4.034 1.205 ( -2.409 2.420 2.148) 4.034 1.226 ( -0.870 -1.739 -0.313) 1.970 1.226 ( -0.870 1.739 -0.313) 1.970 1.308 ( 1.902 -1.173 -0.883) 2.402 1.308 ( 1.902 1.173 -0.883) 2.402 1.379 ( -2.926 -2.475 0.348) 3.848 1.379 ( -2.926 2.475 0.348) 3.848 1.429 ( 0.840 -0.965 0.089) 1.283 1.429 ( 0.840 0.965 0.089) 1.283 1.466 ( -1.838 -2.876 0.179) 3.418 1.466 ( -1.838 2.876 0.179) 3.418 1.531 ( -0.109 -0.813 0.504) 0.963 1.531 ( -0.109 0.813 0.504) 0.963 1.599 ( -1.159 -1.742 -0.525) 2.157 1.599 ( -1.159 1.742 -0.525) 2.157 1.731 ( 3.453 -1.904 -0.690) 4.003 1.731 ( 3.453 1.904 -0.690) 4.003 1.793 ( 0.590 -1.105 0.672) 1.421 1.793 ( 0.590 1.105 0.672) 1.421 1.969 ( 0.954 -0.710 -0.889) 1.485 1.969 ( 0.954 0.710 -0.889) 1.485 1.990 ( 1.484 -1.265 0.992) 2.188 1.990 ( 1.484 1.265 0.992) 2.188 2.701 ( -2.077 -1.013 -0.030) 2.311 2.701 ( -2.077 1.013 -0.030) 2.311 2.896 ( 0.621 -1.640 -0.371) 1.793 2.896 ( 0.621 1.640 -0.371) 1.793 2.990 ( 0.724 -3.178 0.072) 3.260 2.990 ( 0.724 3.178 0.072) 3.260 3.104 ( 1.261 -2.112 -0.894) 2.617 3.104 ( 1.261 2.112 -0.894) 2.617 3.204 ( -2.050 -2.995 0.581) 3.676 3.204 ( -2.050 2.995 0.581) 3.676 3.347 ( 0.518 -2.434 0.115) 2.491 3.347 ( 0.518 2.434 0.115) 2.491 3.578 ( 0.517 -3.508 -0.013) 3.546 3.578 ( 0.517 3.508 -0.013) 3.546 3.662 ( 0.164 -3.585 -0.114) 3.591 3.662 ( 0.164 3.585 -0.114) 3.591 3.743 ( -1.100 -0.077 1.001) 1.490 3.743 ( -1.100 0.077 1.001) 1.490 3.945 ( -5.094 -0.776 -0.128) 5.154 3.945 ( -5.094 0.776 -0.128) 5.154 4.177 ( 1.061 -0.252 0.432) 1.172 4.177 ( 1.061 0.252 0.432) 1.172 4.356 ( -1.153 -1.456 0.498) 1.923 4.356 ( -1.153 1.456 0.498) 1.923 4.493 ( -0.274 -1.318 -0.258) 1.371 4.493 ( -0.274 1.318 -0.258) 1.371 4.518 ( -0.177 -2.680 0.129) 2.689 4.518 ( -0.177 2.680 0.129) 2.689 4.591 ( -3.144 -1.854 -0.071) 3.650 4.591 ( -3.144 1.854 -0.071) 3.650 4.708 ( -1.026 -2.674 -0.790) 2.971 4.708 ( -1.026 2.674 -0.790) 2.971 5.122 ( 2.105 -1.304 -1.242) 2.770 5.122 ( 2.105 1.304 -1.242) 2.770 5.202 ( 2.107 -1.424 -0.305) 2.561 5.202 ( 2.107 1.424 -0.305) 2.561 5.308 ( -2.062 -0.173 0.328) 2.096 5.308 ( -2.062 0.173 0.328) 2.096 5.424 ( 1.356 -3.664 0.281) 3.916 5.424 ( 1.356 3.664 0.281) 3.916 5.506 ( 1.726 -1.276 0.479) 2.199 5.506 ( 1.726 1.276 0.479) 2.199 5.546 ( 1.816 -1.314 0.381) 2.274 5.546 ( 1.816 1.314 0.381) 2.274 10.911 ( 0.528 -0.609 0.256) 0.846 10.911 ( 0.528 0.609 0.256) 0.846 10.941 ( 0.099 -0.842 -0.196) 0.870 10.941 ( 0.099 0.842 -0.196) 0.870 12.306 ( 0.618 -0.616 0.656) 1.091 12.306 ( 0.618 0.616 0.656) 1.091 12.362 ( -0.237 -1.557 -0.493) 1.650 12.362 ( -0.237 1.557 -0.493) 1.650 12.568 ( -0.465 -1.995 -1.837) 2.751 12.568 ( -0.465 1.995 -1.837) 2.751 12.791 ( 2.936 -2.242 1.414) 3.956 12.791 ( 2.936 2.242 1.414) 3.956 12.897 ( -0.051 -0.272 -0.144) 0.312 12.897 ( -0.051 0.272 -0.144) 0.312 13.109 ( -0.783 -1.791 0.257) 1.971 13.109 ( -0.783 1.791 0.257) 1.971 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 -0.105 0.000) 0.105 0.511 ( 0.000 0.105 0.000) 0.105 0.658 ( 0.000 -1.351 0.000) 1.351 0.658 ( 0.000 1.351 -0.000) 1.351 0.701 ( 0.000 -4.137 0.000) 4.137 0.701 ( 0.000 4.137 -0.000) 4.137 0.772 ( -0.000 -1.063 0.000) 1.063 0.772 ( 0.000 1.063 0.000) 1.063 0.826 ( 0.000 -0.019 0.000) 0.019 0.826 ( 0.000 0.019 0.000) 0.019 0.875 ( 0.000 -0.906 0.000) 0.906 0.875 ( 0.000 0.906 0.000) 0.906 0.895 ( 0.000 -1.575 0.000) 1.575 0.895 ( 0.000 1.575 0.000) 1.575 0.997 ( 0.000 -1.676 0.000) 1.676 0.997 ( 0.000 1.676 0.000) 1.676 1.053 ( 0.000 -0.429 0.000) 0.429 1.053 ( 0.000 0.429 0.000) 0.429 1.081 ( 0.000 -0.208 -0.000) 0.208 1.081 ( 0.000 0.208 0.000) 0.208 1.102 ( 0.000 -0.455 0.000) 0.455 1.102 ( 0.000 0.455 0.000) 0.455 1.165 ( 0.000 -0.409 0.000) 0.409 1.165 ( 0.000 0.409 0.000) 0.409 1.192 ( 0.000 -0.682 0.000) 0.682 1.192 ( 0.000 0.682 0.000) 0.682 1.219 ( 0.000 -0.641 -0.000) 0.641 1.219 ( 0.000 0.641 0.000) 0.641 1.327 ( 0.000 -2.335 0.000) 2.335 1.327 ( 0.000 2.335 0.000) 2.335 1.350 ( 0.000 -1.018 0.000) 1.018 1.350 ( 0.000 1.018 0.000) 1.018 1.433 ( 0.000 -1.124 0.000) 1.124 1.433 ( 0.000 1.124 0.000) 1.124 1.451 ( 0.000 -0.979 0.000) 0.979 1.451 ( 0.000 0.979 0.000) 0.979 1.541 ( 0.000 -0.373 0.000) 0.373 1.541 ( 0.000 0.373 0.000) 0.373 1.577 ( 0.000 -0.724 0.000) 0.724 1.577 ( 0.000 0.724 0.000) 0.724 1.771 ( 0.000 -2.825 -0.000) 2.825 1.771 ( 0.000 2.825 -0.000) 2.825 1.798 ( 0.000 -2.716 0.000) 2.716 1.798 ( 0.000 2.716 0.000) 2.716 1.974 ( 0.000 -1.735 -0.000) 1.735 1.974 ( 0.000 1.735 0.000) 1.735 2.012 ( 0.000 -0.642 0.000) 0.642 2.012 ( 0.000 0.642 0.000) 0.642 2.676 ( 0.000 -0.016 0.000) 0.016 2.676 ( 0.000 0.016 0.000) 0.016 2.897 ( 0.000 -2.732 0.000) 2.732 2.897 ( 0.000 2.732 0.000) 2.732 2.999 ( 0.000 -2.103 0.000) 2.103 2.999 ( 0.000 2.103 0.000) 2.103 3.107 ( 0.000 -0.783 -0.000) 0.783 3.107 ( 0.000 0.783 0.000) 0.783 3.189 ( 0.000 -4.834 0.000) 4.834 3.189 ( 0.000 4.834 0.000) 4.834 3.357 ( 0.000 -0.620 0.000) 0.620 3.357 ( 0.000 0.620 0.000) 0.620 3.556 ( 0.000 -3.964 0.000) 3.964 3.556 ( 0.000 3.964 0.000) 3.964 3.695 ( 0.000 -3.327 0.000) 3.327 3.695 ( 0.000 3.327 0.000) 3.327 3.746 ( 0.000 -0.611 0.000) 0.611 3.746 ( 0.000 0.611 0.000) 0.611 3.883 ( 0.000 -0.693 0.000) 0.693 3.883 ( 0.000 0.693 0.000) 0.693 4.187 ( 0.000 -0.005 0.000) 0.005 4.187 ( 0.000 0.005 -0.000) 0.005 4.340 ( 0.000 -1.633 0.000) 1.633 4.340 ( 0.000 1.633 0.000) 1.633 4.505 ( 0.000 -0.380 0.000) 0.380 4.505 ( 0.000 0.380 0.000) 0.380 4.525 ( 0.000 -4.073 0.000) 4.073 4.525 ( 0.000 4.073 0.000) 4.073 4.539 ( 0.000 -3.408 -0.000) 3.408 4.539 ( 0.000 3.408 -0.000) 3.408 4.688 ( 0.000 -2.607 0.000) 2.607 4.688 ( 0.000 2.607 0.000) 2.607 5.145 ( 0.000 -0.436 0.000) 0.436 5.145 ( 0.000 0.436 0.000) 0.436 5.228 ( -0.000 -1.497 0.000) 1.497 5.228 ( -0.000 1.497 0.000) 1.497 5.279 ( 0.000 -0.389 -0.000) 0.389 5.279 ( 0.000 0.389 0.000) 0.389 5.434 ( 0.000 -2.905 0.000) 2.905 5.434 ( 0.000 2.905 0.000) 2.905 5.519 ( 0.000 -1.254 0.000) 1.254 5.519 ( 0.000 1.254 -0.000) 1.254 5.579 ( 0.000 -0.384 0.000) 0.384 5.579 ( 0.000 0.384 0.000) 0.384 10.919 ( 0.000 -0.703 0.000) 0.703 10.919 ( 0.000 0.703 0.000) 0.703 10.942 ( 0.000 -0.997 0.000) 0.997 10.942 ( 0.000 0.997 0.000) 0.997 12.320 ( 0.000 -0.014 0.000) 0.014 12.320 ( 0.000 0.014 0.000) 0.014 12.352 ( 0.000 -0.103 0.000) 0.103 12.352 ( 0.000 0.103 0.000) 0.103 12.558 ( 0.000 -2.335 0.000) 2.335 12.558 ( 0.000 2.335 0.000) 2.335 12.826 ( 0.000 -2.388 0.000) 2.388 12.826 ( 0.000 2.388 -0.000) 2.388 12.896 ( 0.000 -0.138 0.000) 0.138 12.896 ( 0.000 0.138 0.000) 0.138 13.103 ( 0.000 -1.295 -0.000) 1.295 13.103 ( 0.000 1.295 0.000) 1.295 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.253 ( 2.248 0.000 9.848) 10.101 0.258 ( -5.293 0.000 10.087) 11.391 0.466 ( 0.166 0.000 -5.818) 5.821 0.478 ( 4.900 0.000 18.403) 19.045 0.481 ( 3.544 0.000 -7.292) 8.107 0.666 ( -0.212 0.000 2.948) 2.955 0.711 ( -1.926 0.000 0.211) 1.938 0.754 ( -1.275 0.000 0.287) 1.307 0.802 ( -0.102 0.000 -0.922) 0.928 0.804 ( 1.158 0.000 -5.497) 5.618 0.856 ( -0.889 0.000 1.754) 1.966 0.884 ( -2.566 0.000 -0.892) 2.716 0.915 ( 0.321 0.000 0.916) 0.971 0.937 ( 0.325 0.000 -2.040) 2.066 0.947 ( -0.182 0.000 -0.322) 0.370 0.966 ( 0.160 0.000 0.460) 0.487 1.000 ( 3.656 0.000 1.138) 3.829 1.025 ( -0.821 0.000 -1.144) 1.408 1.028 ( -1.562 0.000 -3.882) 4.185 1.066 ( -0.091 0.000 2.468) 2.469 1.075 ( -1.501 0.000 -2.312) 2.757 1.106 ( -1.891 0.000 0.397) 1.932 1.118 ( 2.346 0.000 -1.966) 3.060 1.153 ( -1.338 0.000 -5.917) 6.066 1.176 ( -3.663 0.000 0.368) 3.681 1.188 ( 7.451 0.000 -0.494) 7.467 1.242 ( -0.948 0.000 1.174) 1.509 1.288 ( -1.651 0.000 -1.752) 2.407 1.305 ( -0.775 0.000 1.183) 1.414 1.324 ( -1.139 0.000 -0.477) 1.235 1.342 ( -1.342 0.000 1.916) 2.339 1.374 ( -0.804 0.000 3.299) 3.395 1.391 ( 2.985 0.000 -1.920) 3.550 1.440 ( 4.568 0.000 0.875) 4.651 1.460 ( 0.112 0.000 -2.280) 2.283 1.494 ( -1.924 0.000 -1.491) 2.434 1.524 ( -0.154 0.000 1.465) 1.473 1.541 ( 0.803 0.000 0.245) 0.840 1.649 ( -1.054 0.000 4.951) 5.062 1.662 ( -0.849 0.000 3.014) 3.132 1.733 ( 0.863 0.000 -1.332) 1.587 1.753 ( 0.046 0.000 -1.951) 1.952 1.796 ( 0.410 0.000 0.809) 0.907 1.811 ( -0.065 0.000 -0.473) 0.477 1.928 ( 0.867 0.000 1.191) 1.473 1.960 ( -0.749 0.000 -1.347) 1.541 1.979 ( -0.001 0.000 1.018) 1.018 2.011 ( -0.225 0.000 -1.385) 1.403 2.724 ( 1.902 0.000 2.580) 3.205 2.769 ( -1.073 0.000 2.226) 2.471 2.806 ( -1.490 0.000 -3.518) 3.821 2.828 ( 7.762 0.000 -0.895) 7.813 2.911 ( -7.996 0.000 0.703) 8.027 2.965 ( 1.631 0.000 -2.720) 3.172 3.117 ( -2.045 0.000 0.988) 2.271 3.149 ( 0.403 0.000 -1.519) 1.572 3.158 ( 0.056 0.000 0.417) 0.421 3.161 ( 1.345 0.000 0.209) 1.362 3.400 ( 0.335 0.000 4.921) 4.933 3.504 ( -6.645 0.000 -3.448) 7.487 3.660 ( 1.194 0.000 2.348) 2.634 3.724 ( -2.214 0.000 -2.121) 3.066 3.751 ( 1.477 0.000 0.971) 1.768 3.777 ( -0.631 0.000 -1.697) 1.810 3.829 ( 5.213 0.000 1.305) 5.374 3.891 ( -1.107 0.000 -3.922) 4.075 4.006 ( 0.373 0.000 1.112) 1.173 4.045 ( 3.069 0.000 -1.728) 3.522 4.182 ( -1.761 0.000 1.206) 2.135 4.183 ( -1.214 0.000 0.701) 1.401 4.391 ( 1.265 0.000 0.460) 1.346 4.413 ( -0.338 0.000 -1.462) 1.500 4.529 ( 1.852 0.000 0.695) 1.978 4.545 ( -3.198 0.000 -0.657) 3.265 4.577 ( 0.980 0.000 1.011) 1.408 4.580 ( 0.714 0.000 0.464) 0.852 4.619 ( -2.512 0.000 2.554) 3.582 4.688 ( 2.662 0.000 -3.502) 4.399 4.849 ( -3.667 0.000 2.865) 4.654 4.927 ( 3.090 0.000 -3.762) 4.868 5.022 ( -0.866 0.000 4.320) 4.406 5.076 ( 0.360 0.000 3.633) 3.650 5.118 ( 1.097 0.000 -3.001) 3.195 5.154 ( -3.498 0.000 -2.258) 4.163 5.173 ( 3.557 0.000 2.343) 4.259 5.200 ( 1.373 0.000 1.599) 2.108 5.233 ( -5.305 0.000 -2.170) 5.732 5.266 ( 1.224 0.000 -3.032) 3.270 5.433 ( 0.311 0.000 1.571) 1.602 5.456 ( -2.944 0.000 1.418) 3.268 5.476 ( 3.361 0.000 0.095) 3.363 5.486 ( 1.228 0.000 -2.143) 2.470 10.879 ( 0.340 0.000 -0.067) 0.347 10.882 ( -0.464 0.000 -0.279) 0.541 10.917 ( 0.734 0.000 1.165) 1.377 10.943 ( -0.684 0.000 -0.974) 1.190 12.252 ( -0.273 0.000 1.365) 1.392 12.276 ( 1.254 0.000 -0.499) 1.350 12.423 ( -2.788 0.000 2.571) 3.792 12.498 ( 3.047 0.000 -3.595) 4.713 12.578 ( 4.317 0.000 3.792) 5.746 12.640 ( 2.797 0.000 2.302) 3.623 12.676 ( -2.883 0.000 -2.910) 4.096 12.684 ( 1.886 0.000 -2.672) 3.271 12.840 ( -0.019 0.000 0.068) 0.070 12.859 ( 0.194 0.000 -1.746) 1.757 13.023 ( 1.248 0.000 3.331) 3.557 13.081 ( -6.289 0.000 -1.742) 6.526 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 6.619 0.000 4.350) 7.921 0.396 ( 6.176 0.000 7.583) 9.780 0.439 ( 1.482 0.000 -4.847) 5.068 0.519 ( 2.716 0.000 -10.076) 10.435 0.680 ( -0.129 0.000 3.122) 3.125 0.681 ( 0.272 0.000 0.070) 0.281 0.734 ( 4.344 0.000 5.118) 6.713 0.741 ( 0.154 0.000 -1.354) 1.363 0.799 ( 0.188 0.000 4.068) 4.073 0.800 ( 0.305 0.000 -4.240) 4.251 0.877 ( 0.718 0.000 2.162) 2.278 0.884 ( 3.975 0.000 0.256) 3.984 0.892 ( 0.708 0.000 -1.307) 1.486 0.919 ( -2.045 0.000 -0.680) 2.155 0.921 ( -3.177 0.000 -0.457) 3.210 0.957 ( 1.769 0.000 5.874) 6.135 0.990 ( -0.210 0.000 -3.732) 3.738 0.995 ( -1.798 0.000 -1.730) 2.495 1.022 ( -2.984 0.000 -0.751) 3.077 1.031 ( -3.476 0.000 -0.410) 3.500 1.048 ( -0.135 0.000 -1.031) 1.039 1.071 ( -1.740 0.000 -0.898) 1.958 1.103 ( 0.479 0.000 1.013) 1.120 1.108 ( -0.949 0.000 1.075) 1.433 1.144 ( 1.423 0.000 -2.702) 3.054 1.193 ( -0.841 0.000 -2.099) 2.262 1.272 ( 0.686 0.000 -0.647) 0.943 1.273 ( -2.748 0.000 0.081) 2.749 1.328 ( 1.610 0.000 0.204) 1.623 1.343 ( 1.945 0.000 1.324) 2.353 1.366 ( -1.206 0.000 2.434) 2.716 1.394 ( 5.928 0.000 0.351) 5.939 1.406 ( 1.123 0.000 -2.603) 2.835 1.458 ( -0.816 0.000 -1.868) 2.038 1.495 ( 2.117 0.000 -1.338) 2.504 1.514 ( 1.815 0.000 1.074) 2.109 1.530 ( -0.541 0.000 0.337) 0.638 1.568 ( 1.685 0.000 -0.998) 1.959 1.646 ( -2.671 0.000 1.967) 3.317 1.659 ( 0.037 0.000 3.834) 3.834 1.718 ( -1.883 0.000 -0.483) 1.943 1.725 ( -0.809 0.000 -2.125) 2.274 1.774 ( -2.916 0.000 1.102) 3.117 1.790 ( -1.163 0.000 -1.065) 1.577 1.935 ( -0.161 0.000 -1.001) 1.013 1.936 ( -0.456 0.000 0.981) 1.082 2.001 ( -0.343 0.000 -0.628) 0.715 2.006 ( 1.061 0.000 0.515) 1.179 2.696 ( -4.556 0.000 -1.117) 4.690 2.730 ( -5.699 0.000 1.727) 5.955 2.739 ( -4.030 0.000 -2.814) 4.915 2.776 ( 1.545 0.000 2.545) 2.977 2.916 ( 1.667 0.000 -2.195) 2.756 2.956 ( 0.590 0.000 0.608) 0.847 3.108 ( 0.270 0.000 0.501) 0.569 3.145 ( -0.344 0.000 0.473) 0.585 3.210 ( 1.140 0.000 -1.505) 1.888 3.225 ( 4.553 0.000 0.208) 4.557 3.422 ( -1.962 0.000 -2.135) 2.899 3.473 ( 3.729 0.000 7.185) 8.095 3.626 ( -4.792 0.000 -1.585) 5.048 3.675 ( -1.884 0.000 1.023) 2.144 3.716 ( -4.802 0.000 -0.096) 4.802 3.774 ( 1.490 0.000 2.053) 2.537 3.881 ( 2.061 0.000 -3.243) 3.843 3.930 ( 2.908 0.000 -0.364) 2.931 4.008 ( -0.323 0.000 0.430) 0.538 4.054 ( -0.523 0.000 -5.693) 5.717 4.201 ( 1.257 0.000 2.740) 3.015 4.268 ( 6.489 0.000 -0.693) 6.526 4.411 ( 1.094 0.000 -2.634) 2.852 4.429 ( 1.733 0.000 0.317) 1.762 4.460 ( -5.534 0.000 1.862) 5.839 4.528 ( -3.167 0.000 -0.558) 3.216 4.539 ( -0.891 0.000 0.345) 0.956 4.589 ( -1.174 0.000 2.461) 2.727 4.603 ( 1.083 0.000 -0.859) 1.382 4.646 ( -3.509 0.000 -1.836) 3.960 4.800 ( -2.840 0.000 2.938) 4.086 4.899 ( -3.019 0.000 -2.224) 3.750 5.004 ( -1.237 0.000 1.710) 2.110 5.095 ( -2.411 0.000 -2.176) 3.248 5.105 ( -2.106 0.000 1.441) 2.551 5.144 ( 1.124 0.000 2.316) 2.575 5.169 ( 0.321 0.000 -2.888) 2.906 5.265 ( 3.833 0.000 2.013) 4.329 5.274 ( 3.897 0.000 -0.168) 3.901 5.335 ( 4.895 0.000 1.271) 5.058 5.423 ( 0.726 0.000 -1.805) 1.946 5.438 ( 1.200 0.000 -0.679) 1.378 5.486 ( -0.430 0.000 -0.341) 0.549 5.536 ( 1.352 0.000 0.339) 1.394 10.877 ( 0.182 0.000 -0.114) 0.215 10.892 ( 0.767 0.000 0.095) 0.773 10.924 ( -0.517 0.000 -1.105) 1.220 10.937 ( 0.473 0.000 1.191) 1.281 12.252 ( -0.220 0.000 0.044) 0.224 12.291 ( 0.583 0.000 -1.544) 1.650 12.331 ( -4.581 0.000 -0.473) 4.605 12.381 ( -5.093 0.000 3.770) 6.337 12.646 ( 1.165 0.000 -2.205) 2.494 12.667 ( 3.202 0.000 1.520) 3.545 12.721 ( 2.382 0.000 -1.964) 3.087 12.778 ( 2.934 0.000 -4.328) 5.228 12.855 ( 0.335 0.000 -1.188) 1.234 12.862 ( 1.816 0.000 -1.914) 2.638 13.011 ( -1.078 0.000 1.543) 1.882 13.073 ( 0.524 0.000 4.717) 4.746 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 4.575 0.000 -3.863) 5.988 0.518 ( 7.813 0.000 1.761) 8.009 0.539 ( 4.513 0.000 -4.834) 6.613 0.560 ( 6.069 0.000 4.026) 7.283 0.652 ( -3.121 0.000 2.446) 3.965 0.686 ( -0.693 0.000 -0.302) 0.757 0.699 ( -3.607 0.000 1.048) 3.756 0.743 ( -0.295 0.000 1.695) 1.720 0.787 ( -1.765 0.000 1.385) 2.244 0.811 ( 0.411 0.000 -1.283) 1.347 0.837 ( -3.491 0.000 -0.745) 3.569 0.863 ( -1.841 0.000 1.999) 2.717 0.867 ( -1.474 0.000 0.377) 1.521 0.916 ( -5.359 0.000 0.379) 5.373 0.950 ( -0.485 0.000 0.290) 0.565 0.969 ( 1.561 0.000 -0.166) 1.570 0.997 ( 4.156 0.000 -2.395) 4.797 1.002 ( 3.231 0.000 -0.940) 3.365 1.017 ( 1.840 0.000 -2.019) 2.731 1.024 ( -0.017 0.000 -0.858) 0.858 1.059 ( 1.596 0.000 -2.499) 2.965 1.083 ( 0.221 0.000 0.013) 0.221 1.111 ( 4.270 0.000 2.660) 5.031 1.137 ( -2.778 0.000 -1.067) 2.976 1.179 ( 1.867 0.000 -2.711) 3.292 1.185 ( 4.152 0.000 3.570) 5.476 1.229 ( 0.556 0.000 0.929) 1.083 1.295 ( 1.709 0.000 1.073) 2.018 1.346 ( -0.588 0.000 -0.191) 0.618 1.351 ( -0.781 0.000 0.929) 1.213 1.377 ( -0.694 0.000 3.102) 3.178 1.424 ( 0.003 0.000 -1.669) 1.669 1.436 ( 2.475 0.000 -2.594) 3.585 1.473 ( -3.883 0.000 -1.132) 4.044 1.502 ( 3.885 0.000 -0.847) 3.976 1.516 ( -0.339 0.000 1.302) 1.345 1.529 ( -1.838 0.000 1.912) 2.653 1.574 ( -1.053 0.000 -1.593) 1.910 1.587 ( -1.381 0.000 -0.715) 1.555 1.660 ( -2.584 0.000 1.124) 2.818 1.688 ( 0.606 0.000 0.270) 0.663 1.711 ( -0.043 0.000 -1.288) 1.289 1.715 ( -2.839 0.000 1.982) 3.462 1.772 ( -0.134 0.000 -1.300) 1.307 1.938 ( 0.722 0.000 0.353) 0.803 1.940 ( 0.390 0.000 -0.300) 0.493 1.992 ( -0.512 0.000 0.342) 0.615 2.002 ( -1.395 0.000 -0.698) 1.560 2.617 ( -2.727 0.000 0.640) 2.801 2.661 ( -2.124 0.000 -0.523) 2.187 2.669 ( -0.922 0.000 -0.337) 0.981 2.802 ( 0.186 0.000 -0.223) 0.290 2.936 ( 2.026 0.000 -1.814) 2.720 2.998 ( 2.378 0.000 1.764) 2.961 3.079 ( -3.466 0.000 0.371) 3.486 3.130 ( -1.673 0.000 1.316) 2.128 3.256 ( 4.239 0.000 -0.918) 4.337 3.327 ( 4.422 0.000 1.744) 4.754 3.375 ( -1.440 0.000 -2.412) 2.809 3.493 ( -2.628 0.000 2.381) 3.546 3.557 ( -2.328 0.000 -0.345) 2.353 3.626 ( -1.265 0.000 -0.522) 1.368 3.676 ( -0.266 0.000 2.534) 2.548 3.825 ( -0.578 0.000 0.699) 0.907 3.899 ( 0.225 0.000 0.041) 0.229 3.958 ( 2.411 0.000 -3.357) 4.133 4.007 ( -0.762 0.000 -3.283) 3.370 4.013 ( 0.617 0.000 0.497) 0.792 4.213 ( -1.784 0.000 3.667) 4.078 4.283 ( -2.980 0.000 -2.353) 3.796 4.412 ( 0.396 0.000 1.084) 1.154 4.428 ( 1.665 0.000 -3.293) 3.690 4.441 ( -1.830 0.000 1.230) 2.205 4.513 ( -1.303 0.000 -2.082) 2.456 4.518 ( 1.480 0.000 0.474) 1.554 4.548 ( -2.571 0.000 -0.645) 2.651 4.579 ( -0.138 0.000 2.026) 2.030 4.651 ( 2.227 0.000 1.108) 2.488 4.741 ( -3.384 0.000 0.713) 3.458 4.827 ( -3.737 0.000 0.613) 3.787 5.017 ( 1.586 0.000 -0.263) 1.607 5.033 ( -1.974 0.000 -1.229) 2.326 5.061 ( -2.402 0.000 1.430) 2.795 5.130 ( -1.801 0.000 -1.415) 2.290 5.193 ( 2.174 0.000 1.810) 2.829 5.333 ( 1.641 0.000 0.496) 1.715 5.347 ( 1.872 0.000 3.134) 3.650 5.373 ( 0.719 0.000 -1.712) 1.857 5.464 ( -0.234 0.000 2.046) 2.059 5.474 ( 2.679 0.000 -2.667) 3.780 5.481 ( 1.647 0.000 -2.108) 2.675 5.541 ( -0.673 0.000 0.247) 0.717 10.887 ( 0.699 0.000 -0.057) 0.702 10.907 ( 0.543 0.000 -0.019) 0.544 10.915 ( 0.129 0.000 -0.684) 0.697 10.943 ( -0.522 0.000 0.724) 0.892 12.247 ( 0.131 0.000 -0.465) 0.483 12.276 ( 0.014 0.000 -0.477) 0.477 12.300 ( 0.253 0.000 -0.574) 0.627 12.337 ( -1.822 0.000 3.399) 3.857 12.676 ( 2.301 0.000 -1.482) 2.737 12.746 ( 3.010 0.000 -0.828) 3.122 12.757 ( 1.794 0.000 0.000) 1.794 12.788 ( 1.218 0.000 0.064) 1.219 12.860 ( 0.516 0.000 -0.652) 0.831 12.864 ( -0.162 0.000 -2.487) 2.492 12.992 ( -1.720 0.000 0.664) 1.844 13.066 ( -2.928 0.000 2.219) 3.674 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 1.221 0.000 -0.369) 1.275 0.533 ( -4.203 0.000 -2.685) 4.988 0.567 ( -4.517 0.000 3.535) 5.736 0.607 ( 0.397 0.000 0.710) 0.813 0.689 ( 3.608 0.000 5.544) 6.615 0.737 ( 5.506 0.000 1.166) 5.628 0.751 ( 1.448 0.000 -0.903) 1.706 0.756 ( 5.832 0.000 1.541) 6.032 0.772 ( -1.941 0.000 -1.743) 2.609 0.773 ( -2.077 0.000 1.612) 2.629 0.797 ( -2.989 0.000 -1.161) 3.206 0.811 ( 0.318 0.000 -1.186) 1.228 0.850 ( -0.293 0.000 1.085) 1.124 0.857 ( -0.128 0.000 0.113) 0.170 0.956 ( 0.690 0.000 0.396) 0.796 0.993 ( 0.270 0.000 -2.804) 2.817 1.000 ( -0.139 0.000 -1.371) 1.378 1.004 ( -0.279 0.000 -0.985) 1.023 1.029 ( -4.344 0.000 1.357) 4.551 1.062 ( -0.505 0.000 -1.008) 1.127 1.063 ( 1.817 0.000 -0.502) 1.885 1.067 ( -1.441 0.000 -1.117) 1.823 1.130 ( 2.792 0.000 -0.337) 2.812 1.162 ( 1.443 0.000 -2.225) 2.652 1.219 ( -2.627 0.000 1.449) 3.000 1.241 ( 3.712 0.000 1.097) 3.871 1.278 ( 2.202 0.000 -0.690) 2.308 1.296 ( -3.164 0.000 -1.070) 3.340 1.327 ( -2.386 0.000 1.769) 2.970 1.341 ( 0.392 0.000 1.554) 1.602 1.364 ( -0.962 0.000 2.524) 2.701 1.410 ( 2.405 0.000 -1.053) 2.626 1.435 ( -0.319 0.000 -0.433) 0.537 1.469 ( 0.604 0.000 -1.783) 1.882 1.498 ( -0.610 0.000 1.811) 1.911 1.515 ( -0.944 0.000 1.610) 1.867 1.536 ( -0.072 0.000 -0.537) 0.542 1.550 ( 0.925 0.000 -1.262) 1.565 1.600 ( 2.189 0.000 0.681) 2.293 1.614 ( -1.973 0.000 -0.897) 2.167 1.677 ( -0.450 0.000 0.815) 0.931 1.701 ( -0.349 0.000 -1.456) 1.498 1.712 ( 0.024 0.000 1.716) 1.716 1.757 ( -0.291 0.000 -1.787) 1.811 1.946 ( 0.553 0.000 0.271) 0.616 1.956 ( -1.400 0.000 -0.580) 1.516 1.976 ( 1.684 0.000 -0.070) 1.686 1.977 ( -1.000 0.000 -0.246) 1.030 2.595 ( 0.033 0.000 1.569) 1.569 2.632 ( -0.108 0.000 -1.422) 1.426 2.698 ( 2.426 0.000 3.003) 3.860 2.776 ( -1.878 0.000 -3.219) 3.727 2.988 ( 3.094 0.000 0.197) 3.101 2.992 ( -4.014 0.000 -0.443) 4.038 3.071 ( 3.106 0.000 1.921) 3.652 3.096 ( -1.440 0.000 -0.268) 1.464 3.314 ( 1.409 0.000 -0.329) 1.447 3.322 ( -2.318 0.000 -1.172) 2.598 3.424 ( 3.405 0.000 2.535) 4.245 3.475 ( -1.698 0.000 -0.994) 1.968 3.559 ( 2.103 0.000 4.352) 4.834 3.641 ( 1.399 0.000 1.472) 2.031 3.661 ( -0.256 0.000 0.686) 0.732 3.718 ( -5.016 0.000 -7.815) 9.287 3.890 ( -1.107 0.000 1.072) 1.541 3.972 ( 1.121 0.000 -4.895) 5.022 4.024 ( -0.362 0.000 0.472) 0.595 4.031 ( 2.189 0.000 -0.332) 2.214 4.199 ( -0.710 0.000 2.979) 3.063 4.248 ( 0.697 0.000 -0.379) 0.793 4.393 ( -2.799 0.000 1.700) 3.275 4.420 ( -1.084 0.000 0.605) 1.242 4.426 ( 0.090 0.000 2.032) 2.034 4.477 ( -0.101 0.000 -2.898) 2.900 4.533 ( 0.297 0.000 -0.766) 0.821 4.548 ( 2.233 0.000 -2.260) 3.176 4.634 ( 4.095 0.000 1.942) 4.533 4.674 ( -2.940 0.000 -1.104) 3.141 4.725 ( 3.595 0.000 1.836) 4.037 4.744 ( -4.572 0.000 0.459) 4.595 5.021 ( 0.101 0.000 1.913) 1.916 5.036 ( -0.600 0.000 0.010) 0.600 5.043 ( 0.840 0.000 -0.413) 0.936 5.091 ( 0.817 0.000 -4.204) 4.283 5.263 ( 2.559 0.000 4.537) 5.209 5.351 ( -1.576 0.000 -0.041) 1.577 5.352 ( 0.120 0.000 1.034) 1.041 5.372 ( -1.138 0.000 -1.468) 1.857 5.437 ( -2.569 0.000 2.755) 3.767 5.482 ( -1.866 0.000 0.157) 1.872 5.513 ( 2.066 0.000 -1.325) 2.454 5.534 ( 1.026 0.000 -3.046) 3.214 10.900 ( 0.482 0.000 -0.106) 0.493 10.906 ( -0.326 0.000 -0.520) 0.613 10.926 ( -0.960 0.000 0.273) 0.998 10.926 ( 0.693 0.000 0.212) 0.725 12.254 ( 0.430 0.000 0.347) 0.553 12.272 ( -0.596 0.000 -0.838) 1.028 12.321 ( -1.391 0.000 1.756) 2.240 12.324 ( 1.919 0.000 1.168) 2.246 12.710 ( 1.297 0.000 -0.414) 1.361 12.732 ( -1.948 0.000 -2.352) 3.054 12.792 ( 1.110 0.000 1.236) 1.661 12.837 ( -0.937 0.000 -2.265) 2.451 12.851 ( 1.386 0.000 0.778) 1.590 12.869 ( 0.583 0.000 -0.487) 0.760 12.979 ( 1.631 0.000 1.442) 2.177 13.000 ( -3.151 0.000 -0.438) 3.181 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -7.689 0.000 0.066) 7.690 0.448 ( -7.647 0.000 2.389) 8.012 0.518 ( -1.646 0.000 0.452) 1.707 0.619 ( -0.076 0.000 0.080) 0.110 0.663 ( -5.029 0.000 -0.726) 5.081 0.748 ( 1.714 0.000 -4.477) 4.794 0.756 ( -3.106 0.000 0.605) 3.164 0.783 ( -0.763 0.000 -0.835) 1.131 0.800 ( 4.844 0.000 2.363) 5.390 0.817 ( 1.828 0.000 -1.004) 2.085 0.830 ( 3.312 0.000 -3.802) 5.042 0.863 ( 1.348 0.000 0.862) 1.600 0.875 ( 0.959 0.000 1.007) 1.390 0.894 ( -6.985 0.000 3.187) 7.678 0.898 ( 4.723 0.000 2.055) 5.150 0.932 ( -4.165 0.000 3.107) 5.196 0.978 ( -0.002 0.000 -3.014) 3.014 0.997 ( -1.280 0.000 -0.830) 1.526 1.011 ( -0.084 0.000 0.279) 0.291 1.017 ( 0.901 0.000 0.136) 0.911 1.023 ( -0.869 0.000 -0.456) 0.981 1.092 ( 1.599 0.000 -1.667) 2.310 1.146 ( -1.989 0.000 0.010) 1.989 1.163 ( 0.747 0.000 -1.889) 2.031 1.173 ( -0.373 0.000 -2.357) 2.386 1.259 ( 0.993 0.000 -1.215) 1.569 1.260 ( -1.803 0.000 -1.155) 2.142 1.299 ( 0.400 0.000 2.423) 2.456 1.318 ( -0.353 0.000 1.968) 2.000 1.340 ( -2.752 0.000 2.574) 3.768 1.397 ( -0.742 0.000 -2.770) 2.868 1.426 ( -2.768 0.000 -1.435) 3.118 1.427 ( 2.997 0.000 2.049) 3.631 1.455 ( 2.308 0.000 -2.634) 3.502 1.483 ( -2.177 0.000 0.757) 2.305 1.522 ( -2.172 0.000 -0.026) 2.173 1.524 ( 0.183 0.000 2.139) 2.147 1.575 ( 2.004 0.000 -1.488) 2.496 1.584 ( 0.475 0.000 0.321) 0.573 1.669 ( 2.182 0.000 1.546) 2.674 1.679 ( -0.402 0.000 1.151) 1.219 1.691 ( 1.351 0.000 -1.727) 2.193 1.729 ( 1.023 0.000 1.832) 2.099 1.757 ( 1.376 0.000 -1.172) 1.808 1.933 ( -0.729 0.000 0.287) 0.783 1.948 ( -0.330 0.000 -0.488) 0.589 1.983 ( 1.766 0.000 0.718) 1.906 2.003 ( 0.655 0.000 -0.597) 0.886 2.634 ( 0.525 0.000 -0.906) 1.048 2.639 ( 3.463 0.000 1.179) 3.659 2.710 ( -2.021 0.000 -3.371) 3.931 2.772 ( 2.912 0.000 2.369) 3.754 2.918 ( -2.569 0.000 -0.305) 2.587 3.025 ( -0.275 0.000 -0.337) 0.434 3.099 ( 2.443 0.000 -0.610) 2.518 3.147 ( 3.195 0.000 0.433) 3.224 3.254 ( -3.945 0.000 -0.854) 4.036 3.326 ( -0.230 0.000 1.832) 1.846 3.380 ( -6.301 0.000 -2.869) 6.923 3.512 ( 4.236 0.000 2.225) 4.785 3.580 ( -1.613 0.000 -3.188) 3.573 3.600 ( 2.226 0.000 1.786) 2.854 3.711 ( 1.948 0.000 -0.886) 2.140 3.762 ( 5.245 0.000 5.602) 7.674 3.889 ( 0.895 0.000 0.531) 1.041 3.972 ( 0.862 0.000 -4.473) 4.555 3.997 ( -1.663 0.000 -0.612) 1.772 4.035 ( -0.723 0.000 -2.930) 3.018 4.215 ( 0.486 0.000 2.890) 2.930 4.298 ( 3.825 0.000 -0.471) 3.854 4.335 ( -3.629 0.000 0.366) 3.647 4.423 ( 1.287 0.000 0.101) 1.291 4.450 ( 0.779 0.000 3.600) 3.683 4.477 ( 0.713 0.000 -2.122) 2.238 4.539 ( 0.580 0.000 0.773) 0.966 4.549 ( -1.708 0.000 -2.383) 2.931 4.632 ( 0.535 0.000 -1.858) 1.934 4.657 ( -3.269 0.000 0.938) 3.401 4.770 ( 8.143 0.000 -1.159) 8.225 4.805 ( 2.862 0.000 2.620) 3.880 5.010 ( -0.761 0.000 0.307) 0.820 5.021 ( -0.034 0.000 -0.638) 0.639 5.100 ( 3.370 0.000 1.476) 3.679 5.115 ( 2.251 0.000 -3.274) 3.974 5.264 ( -5.998 0.000 -1.541) 6.193 5.319 ( 0.165 0.000 2.781) 2.786 5.327 ( -2.527 0.000 -0.087) 2.529 5.358 ( -0.162 0.000 2.491) 2.496 5.423 ( -3.356 0.000 0.283) 3.368 5.426 ( 0.654 0.000 0.580) 0.874 5.528 ( -0.519 0.000 -2.161) 2.223 5.534 ( -0.206 0.000 0.691) 0.721 10.893 ( -0.607 0.000 -0.519) 0.798 10.901 ( -0.452 0.000 0.397) 0.601 10.909 ( -0.454 0.000 -0.163) 0.482 10.946 ( 0.764 0.000 0.394) 0.860 12.254 ( -0.426 0.000 -0.973) 1.062 12.261 ( -0.252 0.000 1.127) 1.154 12.293 ( -1.734 0.000 -0.061) 1.735 12.372 ( 2.015 0.000 0.890) 2.202 12.664 ( -3.320 0.000 -1.030) 3.476 12.717 ( -0.807 0.000 0.485) 0.941 12.794 ( -1.965 0.000 -3.396) 3.923 12.801 ( -1.277 0.000 0.834) 1.525 12.848 ( -0.554 0.000 0.481) 0.734 12.858 ( -0.329 0.000 -2.460) 2.482 12.978 ( 0.659 0.000 1.356) 1.507 13.074 ( 5.184 0.000 1.854) 5.506 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( -6.385 0.000 5.206) 8.238 0.277 ( -7.329 0.000 7.539) 10.514 0.486 ( -0.122 0.000 -5.425) 5.427 0.529 ( -12.707 0.000 7.983) 15.007 0.546 ( -3.773 0.000 -3.956) 5.467 0.665 ( -1.802 0.000 3.587) 4.014 0.747 ( -0.637 0.000 -2.564) 2.642 0.771 ( -0.550 0.000 0.687) 0.881 0.829 ( -1.428 0.000 -0.964) 1.723 0.834 ( -3.156 0.000 1.188) 3.373 0.858 ( 0.698 0.000 0.045) 0.699 0.882 ( 4.814 0.000 -0.830) 4.886 0.899 ( 0.450 0.000 2.043) 2.092 0.914 ( 3.656 0.000 0.808) 3.744 0.928 ( 2.087 0.000 -0.708) 2.204 0.954 ( -1.217 0.000 -0.766) 1.438 0.958 ( -0.753 0.000 -2.201) 2.327 1.000 ( 4.198 0.000 1.065) 4.331 1.029 ( 1.416 0.000 -0.204) 1.431 1.048 ( 1.642 0.000 0.616) 1.754 1.048 ( 2.268 0.000 -0.651) 2.360 1.113 ( -0.971 0.000 0.395) 1.048 1.114 ( 1.282 0.000 -1.370) 1.877 1.139 ( -1.469 0.000 -4.493) 4.727 1.182 ( 2.062 0.000 -0.693) 2.175 1.213 ( -1.093 0.000 -6.520) 6.611 1.275 ( -2.238 0.000 -1.703) 2.812 1.295 ( 1.361 0.000 -1.244) 1.844 1.305 ( -1.228 0.000 2.269) 2.580 1.331 ( 1.726 0.000 3.613) 4.004 1.352 ( -1.210 0.000 0.961) 1.545 1.372 ( -1.344 0.000 -1.884) 2.314 1.421 ( -3.806 0.000 -1.586) 4.123 1.448 ( -4.987 0.000 2.119) 5.419 1.481 ( 1.198 0.000 -2.310) 2.602 1.500 ( 0.942 0.000 2.578) 2.744 1.522 ( -0.752 0.000 2.461) 2.573 1.550 ( -1.112 0.000 -0.893) 1.426 1.641 ( -0.109 0.000 4.320) 4.321 1.671 ( -1.065 0.000 1.347) 1.717 1.697 ( 2.971 0.000 -1.907) 3.531 1.741 ( 2.060 0.000 -1.125) 2.347 1.764 ( 1.653 0.000 1.032) 1.949 1.794 ( 2.006 0.000 -0.842) 2.176 1.921 ( -0.577 0.000 0.318) 0.659 1.957 ( 1.133 0.000 -0.685) 1.325 1.995 ( -0.995 0.000 -0.310) 1.042 2.015 ( 0.718 0.000 -0.039) 0.719 2.654 ( 2.809 0.000 2.952) 4.075 2.690 ( 0.901 0.000 -0.056) 0.903 2.726 ( 3.679 0.000 1.149) 3.854 2.825 ( 1.405 0.000 -1.107) 1.789 2.904 ( 2.102 0.000 -0.686) 2.211 2.997 ( -1.299 0.000 -2.839) 3.122 3.146 ( 1.288 0.000 -1.187) 1.752 3.174 ( -0.619 0.000 -0.887) 1.082 3.181 ( -1.899 0.000 0.574) 1.984 3.223 ( -7.147 0.000 -0.942) 7.208 3.354 ( 1.529 0.000 3.911) 4.200 3.587 ( 1.628 0.000 -1.370) 2.128 3.607 ( 3.344 0.000 1.335) 3.601 3.680 ( 4.371 0.000 0.040) 4.371 3.741 ( 2.840 0.000 -1.582) 3.252 3.840 ( -1.444 0.000 0.829) 1.665 3.894 ( 0.861 0.000 -0.469) 0.980 3.897 ( -7.352 0.000 -8.704) 11.394 3.990 ( 0.756 0.000 0.089) 0.761 4.008 ( 0.257 0.000 0.749) 0.792 4.229 ( -1.734 0.000 2.985) 3.452 4.253 ( -4.007 0.000 -1.006) 4.132 4.362 ( 2.048 0.000 0.030) 2.048 4.438 ( -1.115 0.000 -0.582) 1.258 4.498 ( 3.348 0.000 -2.174) 3.992 4.514 ( 0.819 0.000 0.121) 0.828 4.516 ( 4.157 0.000 3.167) 5.226 4.567 ( 1.283 0.000 1.684) 2.117 4.614 ( -1.741 0.000 1.063) 2.040 4.648 ( 1.707 0.000 -2.232) 2.810 4.859 ( 1.165 0.000 1.689) 2.051 4.902 ( 4.099 0.000 -5.401) 6.780 5.019 ( 0.057 0.000 3.186) 3.186 5.042 ( 3.960 0.000 -1.207) 4.140 5.126 ( -4.069 0.000 1.762) 4.434 5.133 ( -1.638 0.000 -0.830) 1.836 5.163 ( 1.831 0.000 0.602) 1.927 5.277 ( -4.664 0.000 0.362) 4.678 5.281 ( -1.189 0.000 -1.692) 2.069 5.363 ( -1.063 0.000 -0.246) 1.091 5.376 ( -1.444 0.000 2.106) 2.554 5.457 ( 2.339 0.000 -1.762) 2.928 5.488 ( -2.384 0.000 -0.442) 2.424 5.509 ( -2.784 0.000 2.139) 3.511 10.880 ( -0.294 0.000 -0.337) 0.447 10.894 ( -0.524 0.000 0.054) 0.527 10.902 ( 0.081 0.000 0.476) 0.483 10.955 ( -0.041 0.000 -0.212) 0.215 12.254 ( 0.856 0.000 -0.437) 0.961 12.255 ( -0.773 0.000 1.045) 1.300 12.286 ( 2.451 0.000 3.273) 4.089 12.415 ( 1.600 0.000 1.006) 1.890 12.609 ( -1.783 0.000 0.952) 2.021 12.689 ( -1.275 0.000 -0.754) 1.481 12.717 ( -4.277 0.000 -2.977) 5.211 12.752 ( -2.822 0.000 -1.313) 3.113 12.845 ( -0.188 0.000 0.168) 0.252 12.858 ( 0.673 0.000 -1.173) 1.352 13.000 ( 0.200 0.000 2.094) 2.103 13.159 ( 1.859 0.000 -2.138) 2.833 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -2.742 5.959 7.690) 10.108 0.370 ( 0.910 7.321 8.425) 11.198 0.503 ( 2.980 2.735 -6.870) 7.972 0.544 ( -0.083 5.731 -6.273) 8.497 0.614 ( 3.450 10.336 10.707) 15.277 0.716 ( -2.263 2.524 2.615) 4.281 0.738 ( 0.671 3.450 1.887) 3.990 0.775 ( -0.563 1.250 -0.730) 1.554 0.793 ( -0.319 -1.197 -0.266) 1.267 0.806 ( 0.200 -0.021 -0.646) 0.676 0.860 ( -0.317 -1.736 0.059) 1.765 0.873 ( -1.243 0.262 -0.708) 1.455 0.886 ( 0.827 -1.793 -1.488) 2.472 0.901 ( -1.569 -3.202 -1.210) 3.765 0.919 ( 1.693 -0.909 -0.090) 1.924 0.934 ( -0.225 -0.560 0.042) 0.605 0.987 ( -0.147 -1.406 0.886) 1.668 0.992 ( 0.135 -2.392 -0.829) 2.535 1.006 ( 0.986 -0.979 -1.114) 1.780 1.043 ( -0.765 -2.689 -2.103) 3.498 1.052 ( -1.119 -0.479 -0.232) 1.239 1.123 ( 0.754 -0.585 -2.168) 2.369 1.140 ( -1.608 2.340 -1.628) 3.273 1.160 ( -1.542 -0.831 -1.313) 2.189 1.180 ( 1.616 1.376 -1.453) 2.572 1.187 ( 1.916 0.511 -1.990) 2.809 1.245 ( -1.817 0.168 1.139) 2.152 1.264 ( 1.632 -0.634 -0.375) 1.790 1.294 ( 0.594 0.273 1.828) 1.941 1.336 ( -2.252 1.269 -1.925) 3.223 1.362 ( 0.966 0.186 2.670) 2.845 1.390 ( -2.130 1.764 -0.020) 2.766 1.421 ( 0.924 0.949 0.317) 1.362 1.461 ( 2.357 1.510 -2.264) 3.600 1.484 ( 2.800 2.175 0.437) 3.573 1.515 ( -1.798 1.844 -1.098) 2.800 1.550 ( -0.775 1.814 1.031) 2.226 1.571 ( 0.798 2.055 -0.414) 2.243 1.639 ( -0.571 -0.514 4.868) 4.929 1.659 ( -0.973 -0.525 1.951) 2.242 1.696 ( 0.291 -3.223 0.030) 3.236 1.735 ( 1.025 -1.444 -1.903) 2.600 1.766 ( -0.856 -2.503 0.935) 2.806 1.787 ( 0.463 -2.250 -0.691) 2.399 1.922 ( 0.317 -0.320 1.035) 1.129 1.955 ( -0.435 -0.533 -1.277) 1.450 1.975 ( 0.309 -0.565 0.503) 0.817 2.005 ( -0.737 -0.440 -1.076) 1.376 2.677 ( 0.508 0.286 2.608) 2.672 2.749 ( -1.907 -1.044 -2.420) 3.253 2.813 ( 2.604 0.965 3.537) 4.496 2.873 ( 1.102 1.140 0.229) 1.602 2.934 ( -1.707 -0.499 -1.612) 2.400 2.969 ( -0.738 0.507 -2.730) 2.873 3.061 ( -1.510 -2.823 1.290) 3.452 3.109 ( 1.267 -2.390 -2.118) 3.435 3.155 ( 0.582 1.061 1.455) 1.892 3.196 ( -0.462 1.775 -2.143) 2.821 3.432 ( -1.543 1.322 5.553) 5.913 3.544 ( -0.966 -0.210 -4.258) 4.371 3.591 ( 1.096 -4.769 2.977) 5.728 3.680 ( 0.766 -3.598 -3.448) 5.042 3.748 ( -2.236 -0.279 2.110) 3.087 3.787 ( 0.600 0.001 -0.849) 1.040 3.836 ( 1.591 0.231 0.393) 1.655 3.882 ( -1.427 -0.757 -2.821) 3.251 4.003 ( 0.323 0.939 1.568) 1.856 4.083 ( 3.605 1.683 -4.787) 6.225 4.164 ( -0.911 -1.621 0.828) 2.035 4.173 ( -1.549 -1.391 0.185) 2.090 4.380 ( 0.863 -0.916 0.478) 1.347 4.401 ( -0.400 -1.211 -1.410) 1.901 4.484 ( -0.241 -1.553 2.410) 2.877 4.535 ( -0.981 -0.998 -1.589) 2.118 4.576 ( 2.756 -0.298 0.403) 2.801 4.594 ( -1.143 -0.491 -0.748) 1.451 4.621 ( 1.969 2.078 1.916) 3.445 4.654 ( -0.987 0.220 -1.173) 1.549 4.793 ( -3.564 -3.918 3.959) 6.613 4.881 ( 3.686 -4.611 -3.232) 6.730 5.057 ( -1.552 3.025 2.083) 3.987 5.102 ( 3.967 0.995 1.193) 4.261 5.113 ( 1.075 0.150 -1.832) 2.129 5.153 ( -5.040 0.075 -1.683) 5.314 5.196 ( 2.026 1.223 2.134) 3.187 5.243 ( -2.022 1.938 -2.037) 3.464 5.319 ( -2.000 3.257 -0.414) 3.845 5.328 ( 2.110 2.777 -1.128) 3.666 5.423 ( -1.795 -0.780 1.316) 2.359 5.457 ( 1.042 -1.039 -0.246) 1.492 5.494 ( 2.260 1.817 0.982) 3.062 5.513 ( -1.604 4.258 -0.645) 4.596 10.882 ( 0.136 0.270 -0.038) 0.305 10.885 ( -0.223 0.300 -0.300) 0.479 10.921 ( 0.739 0.364 0.972) 1.274 10.943 ( -0.690 0.023 -0.827) 1.078 12.260 ( -0.338 0.806 1.024) 1.346 12.274 ( 0.706 0.347 0.124) 0.797 12.383 ( -0.336 -2.414 2.142) 3.245 12.443 ( 0.947 -3.246 -2.301) 4.090 12.592 ( -0.250 0.670 2.346) 2.452 12.612 ( 0.674 -0.365 2.186) 2.316 12.664 ( -2.723 -1.143 -1.704) 3.409 12.692 ( 4.390 -0.622 -2.431) 5.056 12.849 ( -0.366 1.244 -0.510) 1.393 12.853 ( 0.072 0.504 -0.906) 1.040 13.071 ( -0.613 3.399 3.798) 5.134 13.161 ( -1.225 2.679 -4.201) 5.131 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 3.811 5.333 4.499) 7.950 0.425 ( 0.846 5.923 3.307) 6.836 0.527 ( 2.500 1.376 -7.553) 8.074 0.559 ( 3.952 5.445 -2.373) 7.134 0.693 ( -0.781 0.146 2.425) 2.552 0.705 ( -1.859 1.069 -0.648) 2.240 0.733 ( -0.914 0.765 1.762) 2.127 0.778 ( 0.063 -0.755 1.898) 2.044 0.795 ( -0.285 1.062 -0.481) 1.200 0.806 ( -3.711 -4.575 0.594) 5.921 0.842 ( 1.252 4.083 -0.153) 4.273 0.864 ( 0.653 -2.731 0.017) 2.808 0.887 ( -0.103 -0.781 -0.602) 0.992 0.906 ( 2.544 0.726 1.203) 2.907 0.911 ( 1.955 2.460 -0.846) 3.254 0.963 ( 1.811 0.537 -0.705) 2.017 0.989 ( 1.010 -0.362 0.189) 1.089 1.002 ( 1.558 1.519 2.315) 3.178 1.015 ( 0.050 -0.555 -1.947) 2.025 1.040 ( 2.680 -1.898 -1.514) 3.616 1.062 ( -1.051 0.124 -0.580) 1.206 1.084 ( -1.194 2.256 -0.278) 2.568 1.119 ( -0.763 0.690 -0.977) 1.418 1.138 ( -1.242 2.615 -0.838) 3.014 1.169 ( 1.760 1.206 0.301) 2.155 1.210 ( -0.074 -0.960 -1.439) 1.732 1.224 ( -0.502 0.826 -0.431) 1.059 1.268 ( -2.339 -0.219 -0.132) 2.353 1.332 ( 0.156 -0.061 1.058) 1.072 1.348 ( 1.477 0.254 -1.664) 2.239 1.361 ( 1.493 -1.763 0.614) 2.391 1.379 ( 1.367 0.385 1.845) 2.328 1.418 ( -0.498 0.222 0.516) 0.750 1.464 ( -1.114 1.167 -2.228) 2.750 1.498 ( 1.537 -0.046 -2.202) 2.685 1.519 ( -1.639 -0.335 0.437) 1.729 1.546 ( 1.749 2.330 0.475) 2.952 1.597 ( 0.452 1.460 -0.729) 1.694 1.641 ( -2.665 -0.390 1.496) 3.081 1.651 ( -0.756 -1.294 2.940) 3.300 1.689 ( -0.331 -2.444 -0.017) 2.466 1.710 ( -1.357 -1.936 -1.044) 2.585 1.747 ( -1.449 -0.549 0.461) 1.616 1.771 ( -0.629 -1.461 -0.539) 1.680 1.924 ( -0.272 -0.445 0.285) 0.594 1.942 ( 0.274 0.036 -0.155) 0.317 1.995 ( 0.490 -0.260 0.095) 0.562 2.017 ( 1.448 0.162 0.041) 1.457 2.667 ( -2.204 0.392 0.153) 2.244 2.734 ( -0.024 0.913 0.085) 0.917 2.785 ( -6.235 1.711 -0.830) 6.519 2.800 ( -0.903 1.637 0.250) 1.887 2.950 ( 3.066 1.139 1.005) 3.421 2.976 ( -0.433 2.474 -1.245) 2.803 3.089 ( 2.996 -2.196 -0.135) 3.716 3.144 ( 0.514 0.408 -0.044) 0.658 3.201 ( 0.821 -0.761 -0.565) 1.254 3.207 ( 4.148 -1.043 -0.420) 4.298 3.393 ( -1.734 -2.340 2.977) 4.165 3.510 ( -2.328 2.498 0.646) 3.475 3.598 ( -4.420 -2.314 -2.708) 5.676 3.629 ( 0.470 -3.943 3.003) 4.979 3.729 ( -4.761 0.783 -0.248) 4.832 3.766 ( 0.456 -0.988 1.272) 1.674 3.848 ( 0.837 -3.259 -1.958) 3.893 3.871 ( 1.429 -3.862 1.163) 4.279 3.989 ( -1.474 -0.309 0.347) 1.545 4.064 ( -2.125 0.236 -5.330) 5.742 4.194 ( 1.784 -0.969 1.730) 2.668 4.236 ( 5.012 -2.674 0.519) 5.704 4.401 ( 0.909 -1.032 -1.601) 2.110 4.412 ( 1.474 -1.681 0.407) 2.273 4.448 ( -3.220 -0.023 1.192) 3.434 4.502 ( -0.915 -1.438 -1.681) 2.394 4.561 ( -2.540 0.617 -1.100) 2.836 4.593 ( -2.232 0.904 -0.254) 2.421 4.627 ( -0.042 -0.219 1.355) 1.373 4.653 ( 0.243 1.785 -0.756) 1.954 4.717 ( -3.527 -3.285 2.550) 5.453 4.841 ( -4.350 -5.070 -2.680) 7.197 5.029 ( -0.217 2.144 -0.057) 2.156 5.097 ( -1.113 0.309 0.701) 1.351 5.135 ( 1.004 1.300 -0.253) 1.662 5.178 ( -0.878 2.962 -0.719) 3.172 5.219 ( 3.164 3.107 1.552) 4.698 5.296 ( 2.265 1.478 0.391) 2.733 5.320 ( 2.756 -0.636 1.570) 3.235 5.380 ( 2.586 4.310 0.155) 5.029 5.414 ( 1.295 -0.067 -1.341) 1.866 5.465 ( 0.126 2.573 -1.251) 2.864 5.475 ( -0.053 -1.094 0.081) 1.099 5.526 ( -0.119 1.007 1.361) 1.697 10.877 ( 0.055 0.124 -0.082) 0.159 10.898 ( 0.873 0.453 -0.029) 0.984 10.924 ( -0.512 0.145 -0.745) 0.915 10.943 ( 0.604 0.344 0.868) 1.112 12.260 ( -0.000 0.863 0.253) 0.900 12.291 ( 0.812 0.233 -0.177) 0.863 12.332 ( -3.240 0.100 -0.306) 3.256 12.383 ( -3.585 0.013 0.945) 3.708 12.620 ( 2.002 -3.851 0.195) 4.344 12.637 ( 0.675 -1.525 -1.194) 2.051 12.679 ( 3.902 0.042 0.181) 3.907 12.804 ( 4.756 -0.955 -4.251) 6.450 12.841 ( 0.075 0.488 0.202) 0.534 12.857 ( 0.624 0.769 0.036) 0.991 13.061 ( -1.763 3.127 3.304) 4.879 13.123 ( -1.483 2.711 -0.388) 3.114 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 1.579 3.392 -0.473) 3.772 0.512 ( 6.300 -0.460 2.033) 6.636 0.553 ( 1.686 0.509 -0.699) 1.895 0.604 ( -0.585 0.562 -0.014) 0.811 0.664 ( -1.517 1.153 0.798) 2.066 0.692 ( 0.065 0.250 0.333) 0.422 0.728 ( 0.794 1.466 1.545) 2.273 0.736 ( -2.434 -1.514 1.609) 3.287 0.774 ( -0.085 -1.150 0.293) 1.190 0.807 ( -0.315 0.965 0.034) 1.015 0.816 ( 0.287 1.273 -0.632) 1.450 0.834 ( -0.936 2.154 0.057) 2.349 0.907 ( -1.651 2.001 2.697) 3.742 0.943 ( -0.040 -0.959 -2.132) 2.338 0.970 ( 2.860 0.324 -1.585) 3.286 0.978 ( -0.906 -0.108 -2.451) 2.616 1.014 ( 1.969 0.947 -1.363) 2.575 1.014 ( 1.029 0.827 0.274) 1.349 1.046 ( 0.266 2.447 0.002) 2.461 1.048 ( 3.086 3.153 -1.185) 4.568 1.071 ( 0.705 2.303 -0.585) 2.479 1.097 ( 2.254 -1.533 -0.508) 2.773 1.134 ( 0.375 2.507 0.232) 2.545 1.152 ( 1.638 1.507 1.321) 2.588 1.186 ( -2.042 0.838 -2.228) 3.136 1.204 ( 1.299 0.099 -0.092) 1.306 1.228 ( 0.525 0.344 0.380) 0.733 1.255 ( 3.357 -1.817 2.456) 4.539 1.319 ( -0.158 -1.385 1.717) 2.212 1.352 ( -1.391 -0.108 0.921) 1.671 1.379 ( 0.128 -0.171 -0.186) 0.284 1.400 ( -0.904 -1.336 -0.337) 1.648 1.436 ( 0.938 -0.775 -1.346) 1.815 1.446 ( 0.549 -1.152 -1.130) 1.705 1.488 ( -0.832 -1.731 1.670) 2.545 1.511 ( -0.930 -0.616 0.601) 1.267 1.559 ( -2.439 -1.469 -2.318) 3.671 1.561 ( 0.280 3.545 -1.296) 3.784 1.589 ( -2.351 -0.154 1.488) 2.787 1.631 ( -1.404 -2.847 -0.054) 3.175 1.661 ( -1.854 -3.484 0.953) 4.060 1.704 ( 0.074 0.101 -0.117) 0.171 1.740 ( 0.362 3.106 1.151) 3.332 1.784 ( 1.675 0.806 -1.292) 2.264 1.925 ( 0.131 -0.150 0.161) 0.256 1.958 ( 1.237 0.559 0.293) 1.389 1.999 ( -0.626 0.486 -0.655) 1.028 2.019 ( -0.856 1.168 0.051) 1.449 2.630 ( -1.457 1.827 0.416) 2.374 2.680 ( -2.024 1.702 -0.579) 2.707 2.713 ( -2.023 3.016 0.354) 3.649 2.818 ( 0.948 1.514 -0.761) 1.942 2.973 ( 1.168 2.911 -0.963) 3.281 3.007 ( 2.194 0.370 2.288) 3.192 3.110 ( -3.209 2.789 -0.373) 4.268 3.131 ( -0.041 -0.393 0.149) 0.422 3.231 ( 3.161 -2.345 0.961) 4.052 3.306 ( 4.633 -2.025 0.671) 5.100 3.363 ( -1.583 -0.895 -1.803) 2.561 3.490 ( -0.259 -3.760 1.937) 4.237 3.511 ( -3.024 -1.126 -0.383) 3.250 3.616 ( -1.733 -0.657 0.593) 1.946 3.655 ( -2.383 0.009 0.773) 2.505 3.795 ( -0.750 -2.757 -0.223) 2.866 3.842 ( -0.208 -4.304 1.360) 4.519 3.924 ( 3.349 -4.608 -1.649) 5.930 3.968 ( -0.831 -1.904 0.107) 2.081 3.987 ( -1.634 -2.039 -4.083) 4.848 4.210 ( -1.687 -0.541 3.024) 3.505 4.287 ( -0.046 -1.466 -1.820) 2.337 4.372 ( -3.711 -1.832 1.941) 4.571 4.415 ( 1.043 -2.604 -4.275) 5.113 4.426 ( -0.703 0.253 1.700) 1.857 4.500 ( 0.762 -0.554 -0.802) 1.237 4.512 ( -0.870 -0.355 -0.911) 1.309 4.554 ( -0.834 1.677 1.149) 2.197 4.628 ( 0.661 -1.583 1.104) 2.039 4.643 ( -1.306 1.098 1.498) 2.271 4.678 ( -1.321 -1.590 -1.503) 2.556 4.760 ( -2.510 -4.855 -0.571) 5.495 5.036 ( 0.738 2.132 -1.091) 2.506 5.082 ( 0.010 3.406 0.883) 3.519 5.130 ( -1.452 3.554 0.395) 3.859 5.179 ( 0.177 3.692 0.818) 3.786 5.251 ( 0.997 4.592 1.287) 4.872 5.334 ( -0.479 -2.465 -0.079) 2.512 5.347 ( 0.979 0.567 0.781) 1.375 5.406 ( 1.092 3.785 -0.949) 4.052 5.459 ( -0.137 0.757 2.718) 2.825 5.478 ( 2.460 0.101 -2.226) 3.319 5.487 ( 0.528 0.221 -1.155) 1.289 5.533 ( 1.082 -0.016 -0.135) 1.090 10.885 ( 0.636 0.053 -0.031) 0.639 10.911 ( -0.036 0.234 -0.273) 0.361 10.919 ( 0.650 0.460 -0.314) 0.856 10.951 ( -0.317 0.479 0.532) 0.783 12.266 ( 0.108 1.578 0.048) 1.583 12.287 ( -0.105 0.924 -0.640) 1.129 12.308 ( 0.717 0.746 -0.091) 1.039 12.341 ( -1.618 0.295 1.852) 2.477 12.656 ( 1.576 -2.432 -0.919) 3.040 12.673 ( 2.114 -4.246 1.973) 5.137 12.748 ( 2.682 0.153 -0.707) 2.777 12.826 ( 0.952 1.151 -2.233) 2.687 12.847 ( 0.130 -0.175 -0.694) 0.728 12.881 ( 1.377 0.976 -0.990) 1.957 13.035 ( -1.856 3.032 0.728) 3.629 13.081 ( -2.985 1.319 1.329) 3.523 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 2.089 -0.622 0.158) 2.186 0.499 ( -3.653 -0.740 -0.778) 3.807 0.549 ( -4.390 -0.174 4.635) 6.386 0.640 ( 1.478 1.438 -2.140) 2.972 0.684 ( 2.095 -1.641 4.066) 4.859 0.703 ( 1.467 0.787 2.601) 3.088 0.740 ( 1.199 0.321 0.944) 1.560 0.749 ( 1.804 -1.822 -1.918) 3.202 0.765 ( -1.744 0.652 -0.223) 1.875 0.797 ( 2.028 1.741 -1.402) 3.019 0.835 ( -0.047 2.124 1.919) 2.863 0.869 ( -1.728 1.964 0.251) 2.628 0.892 ( 2.779 5.244 1.201) 6.055 0.920 ( -3.597 3.590 -0.447) 5.101 0.951 ( 1.317 -2.160 -1.672) 3.032 0.960 ( 0.186 -1.575 -3.251) 3.618 1.009 ( -1.741 1.153 0.342) 2.116 1.040 ( -0.284 2.692 -0.377) 2.733 1.056 ( -0.180 2.408 -0.585) 2.485 1.069 ( 0.847 1.067 -1.930) 2.362 1.106 ( 1.861 2.650 0.024) 3.239 1.113 ( -1.168 2.879 -0.521) 3.150 1.154 ( -0.160 1.423 -0.214) 1.447 1.164 ( 3.175 -0.448 -0.770) 3.298 1.187 ( -0.912 -1.805 1.135) 2.319 1.213 ( -0.205 -2.969 -0.848) 3.095 1.270 ( 3.034 -1.844 0.903) 3.664 1.280 ( -2.301 -2.059 1.766) 3.557 1.310 ( -2.143 0.226 -0.165) 2.161 1.342 ( -0.311 0.235 -0.459) 0.602 1.364 ( 1.890 -0.093 1.551) 2.447 1.394 ( -0.962 -0.242 -0.487) 1.105 1.427 ( -1.711 0.707 0.923) 2.069 1.457 ( 0.185 -1.259 -0.353) 1.321 1.472 ( 0.663 -1.747 0.457) 1.924 1.504 ( 1.437 -2.119 -1.160) 2.811 1.535 ( -1.055 0.245 0.873) 1.391 1.553 ( 0.126 -1.449 0.171) 1.464 1.574 ( -0.136 0.124 -0.388) 0.429 1.599 ( 0.166 -1.898 -1.168) 2.235 1.663 ( 0.459 -0.369 1.726) 1.823 1.695 ( -0.385 0.057 -1.070) 1.138 1.749 ( -0.484 2.649 1.559) 3.112 1.794 ( -0.053 2.356 -1.892) 3.022 1.934 ( 0.828 -0.245 0.633) 1.071 1.958 ( -1.803 0.258 -1.353) 2.269 1.993 ( -0.824 1.172 0.523) 1.525 2.005 ( 1.546 1.765 -0.218) 2.357 2.621 ( 0.126 2.121 1.187) 2.434 2.649 ( -0.283 1.294 -0.937) 1.622 2.724 ( 1.871 2.710 2.767) 4.301 2.802 ( -1.295 2.435 -3.400) 4.377 3.008 ( 0.096 2.342 1.353) 2.707 3.028 ( -1.000 2.294 -0.005) 2.503 3.084 ( 2.305 1.231 1.226) 2.886 3.112 ( -0.636 0.060 -0.871) 1.080 3.284 ( 0.881 -2.569 1.085) 2.924 3.312 ( -1.647 -0.791 -1.365) 2.281 3.405 ( 3.548 -2.420 1.569) 4.573 3.447 ( -3.446 -3.961 -1.747) 5.533 3.554 ( 3.505 -0.453 5.097) 6.202 3.605 ( -0.247 -1.601 1.311) 2.084 3.620 ( 0.184 -1.234 0.030) 1.248 3.705 ( -3.870 -1.176 -6.866) 7.969 3.845 ( -0.510 -3.947 1.865) 4.395 3.927 ( -0.053 -4.005 -3.824) 5.538 3.978 ( 0.074 -3.027 -0.491) 3.067 3.988 ( 1.748 -4.352 -0.876) 4.771 4.194 ( -0.621 -0.330 3.047) 3.127 4.266 ( 0.712 0.212 -2.793) 2.891 4.325 ( -2.150 -3.847 3.235) 5.467 4.397 ( -0.219 -0.730 0.353) 0.840 4.443 ( 0.835 -0.874 0.552) 1.329 4.478 ( -1.470 0.648 -1.090) 1.942 4.539 ( 3.094 -1.389 -0.153) 3.395 4.549 ( -1.324 0.546 -0.400) 1.487 4.635 ( 0.613 0.352 -0.320) 0.776 4.649 ( 0.866 -0.862 -1.497) 1.932 4.676 ( 0.674 -3.304 2.272) 4.066 4.710 ( -1.875 -2.349 -0.530) 3.052 5.069 ( 2.791 3.749 -0.151) 4.676 5.075 ( -1.743 3.382 -0.246) 3.812 5.114 ( 0.286 4.982 1.440) 5.194 5.174 ( 0.598 5.032 -3.177) 5.980 5.295 ( 1.291 2.644 4.359) 5.259 5.326 ( -1.073 -1.835 1.636) 2.682 5.344 ( -0.508 0.743 -1.171) 1.477 5.410 ( -0.503 1.983 -1.428) 2.495 5.441 ( -1.871 0.431 3.178) 3.713 5.464 ( -1.711 -0.776 -0.157) 1.885 5.533 ( 1.717 1.442 -1.537) 2.718 5.541 ( 0.603 0.698 -2.080) 2.275 10.898 ( 0.588 0.121 -0.048) 0.602 10.903 ( -0.456 -0.028 -0.373) 0.590 10.932 ( -0.288 0.499 0.433) 0.720 10.940 ( 0.055 0.696 -0.200) 0.726 12.267 ( 0.251 1.145 0.235) 1.196 12.284 ( -0.455 0.980 -0.819) 1.356 12.323 ( -0.951 0.352 1.570) 1.869 12.338 ( 1.536 1.041 0.711) 1.988 12.681 ( 0.260 -3.151 1.099) 3.347 12.703 ( -0.018 -2.281 0.012) 2.282 12.778 ( 0.904 -0.682 0.104) 1.137 12.820 ( -0.752 -0.899 -3.104) 3.318 12.853 ( 0.500 0.980 1.120) 1.570 12.891 ( 0.103 0.935 -2.199) 2.392 13.011 ( -1.742 2.316 1.800) 3.412 13.037 ( 0.651 3.032 -0.492) 3.140 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -2.808 4.846 0.511) 5.624 0.472 ( -4.918 2.220 3.339) 6.345 0.523 ( 0.089 -0.360 1.333) 1.384 0.631 ( -0.908 0.870 -2.036) 2.393 0.702 ( -3.333 -1.274 -0.639) 3.625 0.731 ( -1.173 0.216 -1.003) 1.558 0.732 ( 0.387 -3.000 1.103) 3.219 0.776 ( -0.311 -2.309 0.059) 2.330 0.783 ( 2.608 0.268 1.682) 3.115 0.816 ( 2.976 -0.263 -3.240) 4.407 0.830 ( 0.025 3.356 -1.192) 3.561 0.852 ( 1.225 2.499 -1.290) 3.067 0.890 ( -0.337 2.314 1.736) 2.912 0.915 ( -2.468 0.191 2.339) 3.406 0.930 ( -1.550 1.885 1.559) 2.896 0.959 ( 1.286 0.155 -2.428) 2.752 0.981 ( -4.343 3.061 0.497) 5.337 1.026 ( -0.597 2.065 -0.541) 2.217 1.045 ( -0.590 2.319 0.018) 2.393 1.059 ( -0.352 1.171 -2.470) 2.756 1.080 ( 0.489 3.730 -0.783) 3.842 1.096 ( -2.143 0.214 0.064) 2.154 1.136 ( -1.585 -1.009 -0.259) 1.897 1.155 ( 1.566 1.130 -1.270) 2.311 1.204 ( 0.327 0.582 -0.599) 0.897 1.218 ( 1.163 -1.604 -1.566) 2.525 1.242 ( -1.337 -2.925 -0.791) 3.311 1.289 ( 0.202 -2.687 2.533) 3.699 1.309 ( -1.655 0.707 3.235) 3.702 1.349 ( -0.657 1.391 -0.050) 1.539 1.362 ( -0.236 -0.657 -0.705) 0.992 1.410 ( 1.006 -0.281 -1.569) 1.885 1.439 ( -1.167 -1.173 -0.051) 1.656 1.448 ( 1.783 -1.102 -1.858) 2.801 1.479 ( 0.801 -0.800 2.406) 2.659 1.509 ( -1.475 -0.773 0.574) 1.762 1.531 ( 0.123 0.633 -0.056) 0.647 1.558 ( 2.114 0.439 -1.195) 2.467 1.606 ( 2.186 -2.474 0.943) 3.433 1.625 ( 1.851 -0.513 -0.566) 2.002 1.677 ( 0.439 -0.970 0.332) 1.115 1.693 ( 0.455 -0.365 0.202) 0.618 1.738 ( -0.987 1.300 1.402) 2.152 1.771 ( -0.974 1.892 -0.814) 2.279 1.929 ( -0.707 -0.086 -0.141) 0.726 1.964 ( 0.060 -0.321 -0.131) 0.351 1.968 ( 0.744 1.074 1.063) 1.684 2.033 ( 0.459 1.238 -0.612) 1.455 2.632 ( 0.876 1.617 0.080) 1.841 2.678 ( 2.350 1.597 0.000) 2.841 2.749 ( -0.845 3.272 -2.666) 4.304 2.786 ( 2.150 1.779 1.718) 3.277 2.953 ( -2.632 3.135 0.488) 4.122 3.061 ( 0.017 1.528 -0.880) 1.764 3.093 ( 1.371 -0.779 0.391) 1.625 3.154 ( 2.122 0.569 -1.010) 2.418 3.255 ( -3.118 -0.172 -0.623) 3.184 3.308 ( 0.158 -1.526 2.619) 3.035 3.336 ( -5.066 -3.395 -2.042) 6.431 3.481 ( 2.799 -4.056 1.491) 5.149 3.552 ( -1.770 -1.246 -2.185) 3.076 3.603 ( 2.118 0.233 1.630) 2.683 3.672 ( 2.621 -1.592 -0.906) 3.197 3.745 ( 5.520 -1.730 3.641) 6.836 3.856 ( 0.783 -2.941 1.674) 3.474 3.902 ( -1.611 -6.218 -2.369) 6.846 3.966 ( -0.107 -1.906 -1.179) 2.244 3.999 ( 1.078 -2.638 -3.076) 4.193 4.219 ( 0.813 -0.241 3.082) 3.196 4.283 ( -0.078 -3.521 -2.132) 4.117 4.321 ( 1.306 0.444 2.142) 2.548 4.417 ( 1.462 -0.622 1.133) 1.951 4.450 ( -0.335 0.692 -1.440) 1.632 4.459 ( -0.020 -1.936 0.658) 2.045 4.520 ( -0.185 0.069 -0.880) 0.902 4.571 ( 0.008 0.642 -0.750) 0.987 4.630 ( -2.042 -0.164 1.331) 2.443 4.671 ( 0.904 0.995 -1.279) 1.856 4.707 ( 6.040 -3.916 -2.353) 7.573 4.726 ( 1.233 -4.806 1.843) 5.293 5.037 ( -0.863 2.267 -0.710) 2.528 5.095 ( -0.469 5.330 -0.338) 5.361 5.166 ( 3.187 4.469 1.162) 5.611 5.180 ( 0.580 1.845 -3.165) 3.709 5.295 ( -1.933 2.981 -0.921) 3.671 5.307 ( -2.210 -0.191 5.235) 5.685 5.346 ( 0.413 1.494 0.820) 1.754 5.365 ( -2.367 1.416 -1.904) 3.351 5.427 ( -1.613 0.427 2.386) 2.912 5.437 ( -0.219 0.253 1.005) 1.059 5.520 ( -0.507 0.354 -1.354) 1.488 5.546 ( -0.729 0.565 -0.861) 1.262 10.890 ( -0.532 -0.008 -0.387) 0.658 10.905 ( 0.058 0.409 0.038) 0.415 10.913 ( -0.844 0.349 0.104) 0.919 10.953 ( 0.498 0.467 0.314) 0.752 12.270 ( -0.277 1.074 -0.370) 1.169 12.274 ( 0.120 1.223 0.591) 1.364 12.302 ( -1.510 0.854 0.254) 1.753 12.372 ( 1.488 0.055 -0.140) 1.495 12.646 ( -2.897 -1.649 -0.308) 3.348 12.705 ( -0.438 -1.297 1.298) 1.886 12.763 ( -2.582 -2.121 -3.200) 4.627 12.784 ( -1.458 -1.159 0.142) 1.868 12.859 ( -0.441 1.021 0.711) 1.320 12.869 ( -0.368 0.984 -2.207) 2.444 13.005 ( 0.890 2.612 2.394) 3.653 13.104 ( 4.341 1.796 0.173) 4.701 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( -6.271 6.521 4.201) 9.975 0.390 ( -3.022 8.314 3.628) 9.561 0.505 ( -0.709 1.720 -3.742) 4.179 0.559 ( -2.256 3.380 0.822) 4.146 0.634 ( -4.733 4.940 -0.399) 6.853 0.697 ( 0.266 3.036 1.959) 3.623 0.758 ( 0.032 -0.637 -0.180) 0.662 0.794 ( -0.593 1.329 0.755) 1.639 0.813 ( -0.210 -1.306 0.915) 1.609 0.823 ( -1.520 -1.469 0.598) 2.197 0.831 ( 1.273 -2.374 0.156) 2.699 0.865 ( -0.094 1.477 -2.005) 2.492 0.873 ( 1.044 -1.448 0.508) 1.856 0.900 ( 1.195 0.622 -0.870) 1.604 0.928 ( -0.760 -1.012 0.835) 1.516 0.935 ( 0.280 0.862 0.845) 1.239 0.955 ( -0.198 0.920 -0.492) 1.062 1.016 ( -0.847 -0.010 -0.593) 1.034 1.026 ( -1.933 -3.077 -0.854) 3.733 1.050 ( 1.156 0.051 -1.085) 1.586 1.074 ( 1.987 1.273 -1.296) 2.692 1.106 ( -0.595 1.686 -0.713) 1.925 1.129 ( 1.110 0.463 -0.807) 1.449 1.179 ( -0.031 1.552 -2.063) 2.582 1.198 ( 0.566 0.047 -1.020) 1.168 1.212 ( 0.076 1.876 -0.579) 1.965 1.236 ( -1.140 -2.147 -3.755) 4.473 1.262 ( -0.295 -1.585 0.894) 1.844 1.301 ( -1.047 0.551 1.053) 1.584 1.342 ( 0.187 -0.367 1.178) 1.248 1.359 ( 1.347 0.846 -0.383) 1.636 1.391 ( -1.701 0.761 0.158) 1.870 1.419 ( -0.217 0.586 0.002) 0.625 1.452 ( -2.919 0.124 0.536) 2.970 1.475 ( 0.801 -0.078 -2.360) 2.493 1.509 ( 1.069 0.319 2.239) 2.501 1.549 ( 0.191 3.014 0.276) 3.033 1.587 ( 0.022 0.799 -0.776) 1.114 1.628 ( -0.563 0.144 3.907) 3.950 1.668 ( 2.193 -2.901 -0.636) 3.692 1.678 ( -1.142 -0.269 1.142) 1.637 1.709 ( 1.447 -1.992 -0.405) 2.495 1.747 ( 1.698 -1.270 0.149) 2.126 1.770 ( 1.053 -1.226 -0.411) 1.668 1.919 ( -0.430 0.007 0.333) 0.544 1.961 ( 0.300 -0.410 -0.974) 1.099 1.990 ( -0.530 -0.253 0.347) 0.682 2.023 ( -0.585 0.317 -0.125) 0.677 2.671 ( 0.643 1.870 -1.029) 2.229 2.682 ( 2.309 2.594 2.968) 4.568 2.792 ( 2.269 -0.693 -0.651) 2.460 2.826 ( 2.891 2.151 -0.632) 3.659 2.919 ( -1.253 2.104 0.816) 2.581 3.034 ( -0.916 -0.035 -3.650) 3.763 3.115 ( -1.121 -3.593 -0.099) 3.766 3.141 ( -1.421 1.129 -1.183) 2.166 3.178 ( -5.137 -1.739 1.505) 5.628 3.228 ( -1.374 0.917 -2.323) 2.850 3.377 ( 2.708 1.181 4.165) 5.106 3.539 ( 2.796 -4.324 -0.398) 5.164 3.556 ( 1.352 -2.417 0.457) 2.807 3.664 ( 2.397 -2.221 -0.115) 3.270 3.736 ( 4.129 -0.327 -0.537) 4.176 3.799 ( -2.556 -4.303 -0.460) 5.026 3.843 ( -1.940 -2.268 -1.370) 3.284 3.884 ( 1.236 -1.264 1.068) 2.065 3.974 ( 1.311 -0.071 -0.582) 1.436 4.031 ( 3.339 0.871 -2.762) 4.419 4.213 ( -3.119 -1.788 1.423) 3.866 4.235 ( -2.896 -2.154 -0.258) 3.619 4.364 ( 0.955 -0.022 0.612) 1.134 4.433 ( -1.541 -1.256 -0.963) 2.209 4.451 ( 1.525 -0.247 1.273) 2.001 4.487 ( 4.057 -1.626 -1.220) 4.537 4.545 ( 2.174 -0.246 0.111) 2.191 4.576 ( 0.771 0.954 0.475) 1.315 4.612 ( -0.524 2.256 1.965) 3.037 4.670 ( -0.236 1.375 -1.568) 2.098 4.771 ( 2.441 -5.873 1.811) 6.613 4.811 ( 4.378 -5.543 -3.073) 7.703 5.040 ( 1.536 0.478 -0.602) 1.718 5.080 ( -1.032 4.515 0.896) 4.718 5.139 ( -2.853 0.138 -0.250) 2.868 5.179 ( -1.246 3.257 -0.495) 3.522 5.267 ( -1.884 0.850 -1.153) 2.366 5.296 ( -2.376 2.013 2.198) 3.812 5.312 ( -0.828 4.152 -0.523) 4.266 5.349 ( 0.128 0.007 1.000) 1.008 5.420 ( 0.223 1.429 0.499) 1.530 5.449 ( 1.210 -0.348 -0.803) 1.493 5.489 ( -2.812 -0.378 -0.749) 2.935 5.526 ( -0.280 2.430 1.308) 2.773 10.880 ( -0.138 0.110 -0.334) 0.377 10.899 ( -0.623 0.293 -0.016) 0.689 10.908 ( 0.137 0.540 0.426) 0.701 10.957 ( -0.257 0.117 -0.119) 0.306 12.265 ( -0.604 0.975 1.141) 1.618 12.273 ( -0.701 1.301 -0.706) 1.638 12.306 ( 3.360 1.289 1.386) 3.857 12.402 ( 1.749 -1.117 -0.211) 2.086 12.600 ( -1.353 -0.820 1.029) 1.887 12.673 ( -4.337 -1.824 -2.410) 5.286 12.687 ( -1.395 -0.783 -0.644) 1.725 12.736 ( -3.218 -1.477 0.556) 3.584 12.853 ( -0.010 0.794 -0.514) 0.946 12.861 ( -0.112 1.005 -0.748) 1.258 13.046 ( 1.133 3.246 2.836) 4.457 13.175 ( 2.390 0.428 -2.382) 3.402 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.061 7.721 4.612) 8.993 0.521 ( 0.705 7.006 6.230) 9.402 0.583 ( 1.029 4.454 -3.408) 5.702 0.641 ( 1.065 2.692 -2.751) 3.993 0.690 ( -1.008 -2.368 1.511) 2.984 0.721 ( -3.142 -0.828 2.304) 3.983 0.737 ( 1.053 -2.332 -0.876) 2.704 0.768 ( -0.227 -1.339 -0.232) 1.378 0.796 ( -0.718 -1.180 1.538) 2.067 0.806 ( 5.152 -1.510 -0.256) 5.375 0.825 ( -3.097 -1.952 -1.827) 4.092 0.861 ( 0.841 -0.789 -3.073) 3.282 0.875 ( -1.721 -0.637 1.527) 2.387 0.906 ( -0.088 -0.075 -0.995) 1.002 0.932 ( 1.246 -0.550 -0.945) 1.658 0.957 ( -1.224 1.833 0.181) 2.212 0.965 ( -1.965 1.023 -0.301) 2.236 0.970 ( 1.748 4.794 0.473) 5.124 1.001 ( -0.035 0.717 0.069) 0.721 1.028 ( 1.324 2.819 -0.941) 3.254 1.061 ( 0.166 0.662 0.362) 0.772 1.105 ( 0.709 -0.939 -1.510) 1.914 1.133 ( 1.177 0.156 1.341) 1.791 1.180 ( -2.729 -0.191 -0.445) 2.771 1.204 ( 1.924 0.922 -0.796) 2.278 1.216 ( -1.789 1.627 -1.229) 2.713 1.233 ( -1.532 -0.784 1.165) 2.078 1.260 ( 2.780 0.805 -2.665) 3.934 1.318 ( 0.643 0.934 1.843) 2.164 1.354 ( -1.369 0.753 -1.212) 1.977 1.401 ( -0.522 1.414 -0.241) 1.527 1.406 ( 1.061 1.840 -0.599) 2.207 1.432 ( -0.629 0.332 1.392) 1.563 1.479 ( 1.406 -0.295 -2.530) 2.909 1.534 ( 2.744 2.497 0.811) 3.797 1.553 ( -2.864 0.810 0.792) 3.080 1.566 ( -0.244 0.616 0.920) 1.134 1.598 ( 1.607 -1.044 -0.327) 1.944 1.616 ( 0.133 -2.650 1.057) 2.856 1.626 ( -0.158 -1.778 0.156) 1.792 1.660 ( -2.133 1.115 2.046) 3.159 1.701 ( 0.335 -2.163 -1.375) 2.585 1.724 ( 0.492 -1.271 0.767) 1.564 1.738 ( 0.043 -1.134 -0.234) 1.159 1.913 ( -0.589 -0.587 0.630) 1.044 1.939 ( 0.156 -1.562 -1.421) 2.117 1.958 ( 0.750 0.083 1.516) 1.693 1.996 ( -1.193 -0.572 -1.120) 1.734 2.725 ( -0.292 3.429 0.370) 3.461 2.749 ( -1.261 0.991 -1.216) 2.013 2.832 ( 1.512 0.395 2.908) 3.301 2.870 ( 0.422 -2.769 -0.272) 2.814 2.911 ( 0.659 1.026 2.406) 2.698 2.976 ( -0.013 -0.672 -2.297) 2.394 3.025 ( -1.032 -0.229 0.748) 1.295 3.058 ( 1.482 -1.841 -2.183) 3.218 3.212 ( -0.736 3.719 -0.125) 3.794 3.236 ( -0.207 2.477 -2.231) 3.341 3.399 ( -0.884 -4.248 3.920) 5.848 3.455 ( -1.360 -5.637 0.544) 5.824 3.538 ( 1.809 -1.758 0.502) 2.572 3.597 ( -0.181 -4.371 -2.399) 4.989 3.754 ( -1.362 1.289 1.881) 2.656 3.787 ( 1.115 0.450 -0.490) 1.299 3.836 ( 0.551 -0.169 -0.414) 0.710 3.868 ( -1.485 -0.745 -1.907) 2.529 4.032 ( 0.802 1.141 0.859) 1.638 4.085 ( 0.290 -1.604 -3.147) 3.544 4.133 ( -0.493 -0.847 0.643) 1.172 4.140 ( 0.107 -0.806 0.245) 0.849 4.359 ( 0.284 -0.804 0.212) 0.879 4.371 ( -0.138 -1.387 -0.830) 1.622 4.496 ( -0.095 1.583 -0.746) 1.752 4.510 ( 0.521 -0.425 -1.729) 1.855 4.562 ( 0.192 -0.237 1.389) 1.422 4.598 ( 0.709 -0.349 -1.618) 1.801 4.665 ( 1.593 1.173 1.226) 2.327 4.684 ( -2.300 1.217 -0.434) 2.639 4.715 ( -1.067 -2.630 2.809) 3.994 4.754 ( 1.788 -5.714 -0.252) 5.993 5.113 ( -2.761 1.307 -0.154) 3.058 5.121 ( 4.898 1.005 -0.502) 5.026 5.122 ( 0.691 0.544 1.090) 1.401 5.155 ( -4.495 -0.093 -0.788) 4.565 5.242 ( 0.856 2.662 1.837) 3.345 5.275 ( 0.014 -0.805 -1.445) 1.655 5.329 ( 0.618 0.249 -0.134) 0.680 5.347 ( -1.050 2.352 -1.095) 2.799 5.406 ( -1.037 -0.855 0.416) 1.407 5.435 ( 0.858 -1.232 -1.878) 2.404 5.550 ( 1.655 1.925 2.787) 3.770 5.576 ( -1.237 1.348 0.854) 2.019 10.889 ( 0.152 0.338 -0.022) 0.371 10.892 ( -0.101 0.257 -0.236) 0.363 10.930 ( 0.435 0.464 0.556) 0.845 10.943 ( -0.559 -0.076 -0.518) 0.766 12.283 ( -0.364 1.392 0.686) 1.594 12.298 ( 0.121 1.615 -0.283) 1.644 12.347 ( -0.015 -1.095 1.422) 1.794 12.389 ( 0.551 -2.132 -1.893) 2.904 12.593 ( -0.741 0.000 1.260) 1.462 12.624 ( 0.997 0.949 0.407) 1.436 12.634 ( -2.195 -1.569 -0.404) 2.729 12.670 ( 2.652 -1.189 -1.238) 3.159 12.878 ( 0.088 1.544 -0.285) 1.572 12.883 ( -0.290 1.492 -0.600) 1.634 13.125 ( -0.529 1.738 2.272) 2.909 13.173 ( -0.064 -0.712 -1.727) 1.869 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -1.457 3.591 3.132) 4.983 0.565 ( 1.072 5.496 1.219) 5.730 0.589 ( 0.926 3.566 -1.760) 4.083 0.631 ( 0.113 -1.311 -1.613) 2.082 0.644 ( -4.724 -0.450 1.315) 4.924 0.712 ( -1.910 -2.358 -0.223) 3.042 0.718 ( 1.183 1.363 0.944) 2.037 0.760 ( -0.476 0.095 0.061) 0.489 0.768 ( -1.218 0.108 -0.812) 1.468 0.800 ( -0.291 -1.609 0.211) 1.648 0.841 ( 0.887 -0.561 0.781) 1.308 0.884 ( 2.520 2.532 0.615) 3.625 0.887 ( 1.973 -1.027 -0.743) 2.345 0.921 ( 0.780 0.320 -0.616) 1.044 0.962 ( 0.631 -0.830 -0.244) 1.071 0.969 ( 2.311 -0.065 -1.333) 2.669 0.986 ( 2.358 -0.375 0.397) 2.420 0.997 ( 1.848 2.768 0.108) 3.330 1.033 ( 2.358 1.178 -1.302) 2.940 1.063 ( 2.045 3.579 -1.839) 4.513 1.094 ( 0.668 0.610 -0.850) 1.241 1.127 ( -1.152 0.828 0.298) 1.450 1.129 ( 2.087 -1.206 -0.807) 2.542 1.143 ( -0.989 2.844 2.295) 3.786 1.184 ( 0.928 -0.185 -1.414) 1.701 1.217 ( 0.232 0.566 0.535) 0.813 1.248 ( 0.143 -0.150 0.400) 0.451 1.274 ( -0.514 0.838 -1.045) 1.435 1.322 ( -2.229 0.294 -0.818) 2.392 1.330 ( -2.472 -0.108 -0.381) 2.504 1.358 ( 1.496 0.016 0.937) 1.766 1.395 ( 0.260 0.756 -0.700) 1.063 1.428 ( -2.016 1.305 2.157) 3.228 1.486 ( -1.274 -0.933 -1.676) 2.303 1.496 ( -0.091 1.224 -1.098) 1.647 1.529 ( -2.862 1.181 -0.339) 3.115 1.582 ( 0.211 -1.053 0.054) 1.075 1.584 ( -2.501 -3.889 0.559) 4.657 1.603 ( -1.555 -1.335 -0.280) 2.068 1.618 ( -0.919 0.453 0.301) 1.068 1.645 ( -0.841 -0.910 0.588) 1.371 1.693 ( 1.160 -0.124 1.151) 1.639 1.753 ( 1.638 0.123 -0.278) 1.666 1.763 ( 1.973 1.008 -0.010) 2.216 1.917 ( 0.731 -0.043 0.720) 1.027 1.947 ( 0.830 0.161 -0.172) 0.863 1.978 ( 0.537 -1.110 -0.851) 1.498 2.008 ( 2.009 -0.953 1.318) 2.585 2.702 ( -1.392 2.345 0.345) 2.749 2.768 ( 0.822 1.228 1.388) 2.027 2.816 ( -3.001 1.863 -1.024) 3.678 2.839 ( -0.478 2.209 -0.660) 2.354 2.955 ( 0.730 -0.107 0.803) 1.090 3.006 ( 2.810 -2.233 -2.558) 4.408 3.035 ( 2.814 -0.167 -0.380) 2.844 3.120 ( 3.495 -2.592 0.743) 4.415 3.208 ( 0.877 1.283 -0.337) 1.590 3.232 ( 0.154 3.948 -0.384) 3.970 3.331 ( -3.847 -3.533 1.979) 5.586 3.481 ( -1.007 -5.873 1.852) 6.240 3.553 ( -0.522 -1.711 -1.486) 2.325 3.593 ( 0.221 -0.176 0.803) 0.851 3.707 ( -0.952 -1.734 0.618) 2.072 3.740 ( -4.279 -0.232 0.159) 4.288 3.789 ( -2.831 -1.405 -1.307) 3.420 3.831 ( -1.717 -1.327 1.973) 2.933 4.000 ( -3.370 1.262 -0.761) 3.678 4.058 ( -3.095 -0.793 -2.349) 3.966 4.156 ( 2.477 -1.798 0.946) 3.203 4.187 ( 3.120 -2.111 0.656) 3.824 4.374 ( 0.549 -1.239 -0.964) 1.663 4.376 ( 0.403 -1.425 0.678) 1.628 4.474 ( -1.268 1.844 -1.380) 2.629 4.482 ( -1.648 0.057 -0.943) 1.900 4.543 ( -1.602 -1.655 0.551) 2.368 4.592 ( -1.327 -1.347 -2.481) 3.119 4.639 ( -2.548 1.270 1.052) 3.035 4.681 ( -1.355 0.126 1.078) 1.736 4.707 ( -0.933 -0.552 0.675) 1.277 4.723 ( -1.887 -3.051 -1.330) 3.826 5.067 ( -0.430 1.350 -0.733) 1.596 5.101 ( -0.472 -0.263 1.086) 1.213 5.163 ( 1.892 1.304 0.742) 2.414 5.237 ( 3.547 -1.781 2.418) 4.648 5.270 ( 0.597 2.180 -1.065) 2.499 5.275 ( 1.459 2.530 -0.530) 2.968 5.323 ( 0.795 -0.995 -0.399) 1.335 5.407 ( 4.685 1.652 0.272) 4.975 5.431 ( 3.254 1.179 -1.055) 3.619 5.450 ( 1.000 -1.260 0.425) 1.663 5.533 ( -1.933 2.360 -0.928) 3.189 5.567 ( -1.496 1.158 1.833) 2.634 10.885 ( 0.118 0.614 -0.173) 0.648 10.905 ( 0.850 0.047 -0.134) 0.861 10.931 ( -0.326 0.432 -0.297) 0.618 10.946 ( 0.550 -0.072 0.621) 0.833 12.286 ( 0.295 1.514 0.874) 1.773 12.306 ( 0.767 1.088 0.050) 1.332 12.334 ( -1.235 0.143 0.069) 1.245 12.374 ( -1.094 -0.927 -1.305) 1.939 12.566 ( -0.603 -1.059 1.294) 1.777 12.604 ( -0.224 -1.801 -0.972) 2.058 12.690 ( 3.865 0.904 0.174) 3.973 12.759 ( 4.773 -2.320 -1.952) 5.654 12.875 ( -0.096 1.714 -0.347) 1.751 12.883 ( 0.450 1.318 0.326) 1.430 13.111 ( -1.614 1.778 2.245) 3.287 13.150 ( -1.481 0.096 -0.927) 1.749 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 1.069 -0.067 1.991) 2.261 0.554 ( -2.338 0.458 1.949) 3.078 0.587 ( 0.204 5.474 1.159) 5.599 0.618 ( 1.551 1.534 1.234) 2.507 0.679 ( -0.530 -0.489 -0.410) 0.830 0.684 ( 3.500 -0.967 -2.465) 4.389 0.730 ( -0.088 0.656 -0.714) 0.974 0.734 ( 0.467 0.583 0.919) 1.184 0.794 ( 1.594 1.811 1.494) 2.838 0.808 ( 1.394 1.976 -0.873) 2.571 0.873 ( 1.304 0.052 -0.197) 1.320 0.880 ( -1.608 2.523 0.680) 3.068 0.905 ( -0.557 -1.419 1.605) 2.213 0.954 ( -0.779 1.316 0.118) 1.534 0.981 ( 0.968 0.127 -1.422) 1.725 0.993 ( 0.168 1.817 -0.011) 1.825 0.998 ( 0.999 -1.234 -1.729) 2.348 1.036 ( 1.456 0.128 0.156) 1.470 1.054 ( 1.823 -0.411 -1.434) 2.355 1.083 ( 1.178 0.642 -1.355) 1.907 1.109 ( 2.087 2.570 -0.400) 3.334 1.122 ( 0.527 -0.345 0.061) 0.632 1.143 ( -0.450 0.804 0.863) 1.262 1.159 ( -1.308 -1.753 -2.002) 2.965 1.177 ( -0.299 -0.096 0.575) 0.655 1.204 ( -0.598 -0.800 -0.638) 1.185 1.223 ( -1.784 0.266 -0.969) 2.048 1.265 ( -0.365 -2.380 -0.656) 2.495 1.293 ( 1.961 0.532 1.428) 2.484 1.360 ( -1.262 -0.135 1.921) 2.303 1.370 ( 1.908 1.072 1.161) 2.477 1.384 ( -0.987 -0.217 0.128) 1.019 1.417 ( 0.519 0.925 0.336) 1.112 1.455 ( -1.032 -1.098 0.298) 1.536 1.480 ( -0.890 2.316 -1.057) 2.697 1.506 ( -4.159 -3.425 -0.174) 5.390 1.514 ( 1.735 -0.502 -1.034) 2.081 1.542 ( -0.940 -2.771 -1.600) 3.334 1.570 ( -2.548 -0.530 1.095) 2.824 1.610 ( -2.145 -0.673 0.124) 2.251 1.654 ( 2.428 3.247 0.449) 4.080 1.731 ( 1.229 2.047 0.578) 2.457 1.785 ( 0.909 0.633 0.379) 1.170 1.801 ( 2.081 0.985 -0.814) 2.442 1.933 ( 0.359 0.911 0.045) 0.980 1.974 ( 1.739 1.251 0.532) 2.207 1.993 ( 0.769 -1.180 -0.317) 1.444 2.030 ( -0.320 -0.347 0.067) 0.476 2.678 ( -1.328 2.240 0.963) 2.776 2.712 ( -3.368 1.053 -0.417) 3.553 2.797 ( -0.243 5.095 0.145) 5.103 2.860 ( 1.640 2.409 -0.813) 3.026 2.976 ( 1.458 -1.541 1.232) 2.454 3.034 ( 1.711 -0.320 -1.060) 2.038 3.089 ( 1.261 -1.731 -1.192) 2.451 3.157 ( -1.720 -2.605 1.489) 3.459 3.209 ( -0.771 3.189 2.694) 4.245 3.257 ( 3.654 -1.817 -1.328) 4.291 3.319 ( 1.151 -3.275 -0.126) 3.473 3.401 ( -4.229 -2.344 -0.585) 4.870 3.529 ( -1.671 1.624 0.809) 2.467 3.610 ( 0.936 0.300 0.388) 1.056 3.668 ( -2.763 -0.163 -0.124) 2.770 3.726 ( 0.742 -5.463 -0.445) 5.531 3.751 ( -0.859 -1.973 -0.216) 2.163 3.826 ( 0.586 -3.249 1.215) 3.518 3.933 ( -1.993 -1.434 -1.376) 2.814 3.955 ( -4.874 -0.909 -1.225) 5.107 4.188 ( -0.343 -1.375 0.921) 1.690 4.226 ( 0.095 -3.045 0.047) 3.047 4.356 ( -2.306 -0.116 0.317) 2.331 4.378 ( 1.144 -0.393 -2.472) 2.752 4.447 ( -2.021 1.342 1.476) 2.839 4.470 ( 1.379 -1.557 -0.384) 2.115 4.518 ( -0.896 0.542 -1.679) 1.979 4.559 ( 0.318 -1.588 -1.671) 2.327 4.593 ( -2.019 -0.433 1.823) 2.755 4.621 ( -3.247 -5.013 -0.134) 5.975 4.667 ( -1.074 2.109 1.366) 2.733 4.727 ( -0.146 0.813 -0.529) 0.981 5.081 ( 1.899 1.914 -0.168) 2.702 5.128 ( 1.976 0.372 1.301) 2.395 5.186 ( -0.227 2.153 0.329) 2.190 5.257 ( -0.503 -2.489 -0.460) 2.581 5.285 ( 0.065 5.177 1.959) 5.535 5.318 ( 1.778 0.781 1.339) 2.359 5.342 ( 0.966 -0.911 -0.848) 1.576 5.451 ( 0.546 -0.232 -0.208) 0.628 5.481 ( 0.333 2.072 -1.673) 2.684 5.503 ( 3.091 1.852 -0.609) 3.655 5.524 ( -1.195 2.321 0.778) 2.724 5.539 ( 1.876 0.253 -0.436) 1.943 10.894 ( 0.715 0.764 -0.140) 1.055 10.920 ( 0.204 0.353 -0.113) 0.423 10.926 ( 0.372 0.314 -0.258) 0.551 10.954 ( -0.213 -0.269 0.382) 0.513 12.302 ( 0.163 1.653 0.681) 1.795 12.309 ( -0.405 1.086 -0.891) 1.462 12.328 ( 1.246 0.977 0.168) 1.592 12.347 ( -0.879 0.184 -0.007) 0.898 12.584 ( 0.696 -2.511 3.116) 4.062 12.615 ( 1.445 -2.610 0.214) 2.991 12.755 ( 2.329 0.596 -0.948) 2.584 12.810 ( 1.716 -1.624 -3.466) 4.195 12.876 ( 0.158 1.843 0.324) 1.878 12.901 ( 0.910 0.753 0.042) 1.182 13.089 ( -1.542 1.973 1.213) 2.782 13.109 ( -1.888 1.058 -0.443) 2.209 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -0.780 2.310 2.017) 3.164 0.530 ( -0.332 2.307 0.847) 2.480 0.589 ( -2.183 3.827 2.523) 5.078 0.657 ( -0.043 0.376 -0.280) 0.471 0.682 ( 2.486 1.302 0.070) 2.807 0.707 ( -0.075 -0.323 0.030) 0.333 0.749 ( 1.922 2.086 0.435) 2.869 0.782 ( -1.523 1.040 -0.044) 1.845 0.792 ( -1.667 1.814 -0.419) 2.499 0.802 ( 3.755 0.640 -0.718) 3.876 0.855 ( -3.919 -1.243 1.110) 4.259 0.893 ( -0.123 -0.392 0.923) 1.010 0.916 ( 1.627 0.852 1.488) 2.364 0.926 ( -0.785 0.799 -1.881) 2.189 0.983 ( 1.808 0.775 1.341) 2.381 0.987 ( -0.766 1.120 -1.358) 1.920 1.035 ( 0.361 1.652 -3.294) 3.703 1.051 ( 2.383 -1.099 -2.230) 3.443 1.074 ( 0.985 -1.069 0.924) 1.722 1.096 ( 0.474 -1.259 -0.220) 1.364 1.112 ( -0.809 -0.360 0.255) 0.922 1.122 ( -1.538 -3.248 -0.239) 3.601 1.146 ( -1.821 0.431 0.811) 2.040 1.154 ( 1.224 0.004 0.236) 1.247 1.174 ( 1.146 0.993 -1.053) 1.846 1.186 ( 1.742 -1.452 -1.437) 2.685 1.229 ( -1.810 -1.092 0.398) 2.151 1.239 ( -0.054 -0.005 -0.220) 0.226 1.321 ( 0.004 0.877 1.901) 2.093 1.343 ( -1.433 -0.359 0.756) 1.660 1.375 ( 2.634 -0.203 0.396) 2.671 1.405 ( -0.881 -1.187 -0.598) 1.595 1.431 ( -0.946 -0.053 0.550) 1.095 1.437 ( -0.451 -0.221 1.546) 1.626 1.450 ( -0.269 -0.826 -0.849) 1.215 1.474 ( 0.984 -0.524 -1.191) 1.631 1.525 ( -1.840 -0.218 0.670) 1.970 1.542 ( 0.986 -1.190 0.025) 1.545 1.552 ( -0.441 0.829 0.012) 0.939 1.572 ( 1.189 0.024 -1.028) 1.572 1.702 ( 1.185 3.509 1.259) 3.912 1.730 ( -0.837 2.875 -1.023) 3.164 1.790 ( -0.732 1.019 1.075) 1.652 1.822 ( 0.222 0.091 -1.314) 1.336 1.945 ( 0.944 1.318 0.766) 1.793 1.973 ( -1.622 1.129 -1.485) 2.472 2.007 ( -0.896 -0.077 1.034) 1.370 2.026 ( 1.193 0.052 -0.304) 1.232 2.664 ( -0.314 1.783 0.643) 1.922 2.675 ( 0.114 1.111 0.081) 1.120 2.808 ( 0.948 4.971 1.666) 5.328 2.865 ( -0.233 3.152 -2.635) 4.115 3.021 ( 1.824 -1.788 1.630) 3.030 3.055 ( -1.610 -1.397 -0.023) 2.132 3.088 ( -1.703 -0.574 0.285) 1.820 3.113 ( 2.078 0.739 -0.635) 2.296 3.236 ( 0.386 -1.523 3.984) 4.283 3.306 ( -1.281 -0.336 -0.321) 1.363 3.321 ( 0.440 -4.542 -1.851) 4.924 3.340 ( -0.298 -2.842 -1.526) 3.240 3.553 ( 2.515 0.515 4.353) 5.053 3.618 ( -1.064 0.739 -0.256) 1.320 3.626 ( 0.139 1.047 -0.087) 1.060 3.683 ( -1.982 -0.784 -5.462) 5.864 3.758 ( 0.597 -3.233 2.250) 3.984 3.819 ( -1.980 -5.801 -2.501) 6.620 3.904 ( 1.076 -2.615 0.341) 2.849 3.916 ( 0.345 -2.670 -0.792) 2.806 4.180 ( -0.131 -1.196 1.016) 1.575 4.213 ( -0.290 -3.088 -0.859) 3.219 4.320 ( -1.044 1.364 1.058) 2.017 4.388 ( 1.438 1.104 -3.749) 4.164 4.430 ( -0.943 -1.100 3.711) 3.984 4.490 ( -0.997 0.931 -0.335) 1.405 4.510 ( 2.209 -0.413 0.066) 2.248 4.526 ( -1.778 -2.459 -2.314) 3.816 4.591 ( 0.821 -3.315 0.991) 3.556 4.614 ( 0.734 -3.111 -0.666) 3.265 4.667 ( 0.107 2.349 2.576) 3.488 4.715 ( -0.072 1.297 -0.948) 1.608 5.140 ( 3.169 2.514 0.739) 4.112 5.148 ( -2.397 2.902 0.670) 3.823 5.179 ( 1.431 1.062 0.079) 1.783 5.232 ( -0.547 -0.332 -2.978) 3.046 5.298 ( -0.439 1.210 2.958) 3.226 5.328 ( -0.861 0.703 1.025) 1.512 5.371 ( 1.173 0.054 1.755) 2.112 5.436 ( -1.558 0.212 -1.506) 2.177 5.471 ( 0.000 3.100 1.127) 3.299 5.493 ( -0.905 2.924 -1.557) 3.434 5.554 ( -0.455 0.417 -0.655) 0.900 5.561 ( 1.302 0.912 -0.967) 1.861 10.907 ( 0.111 0.630 0.071) 0.644 10.912 ( -0.039 0.875 -0.343) 0.940 10.936 ( -0.527 -0.169 0.443) 0.709 10.947 ( 0.373 -0.110 -0.431) 0.581 12.294 ( -0.121 1.249 -0.119) 1.261 12.304 ( -0.485 0.772 -0.758) 1.186 12.338 ( -0.443 1.047 1.266) 1.702 12.359 ( 1.267 0.723 -0.013) 1.459 12.615 ( 0.295 -2.294 3.563) 4.248 12.648 ( 0.906 -2.856 1.059) 3.178 12.770 ( -0.130 -0.051 -1.147) 1.155 12.801 ( -0.482 -1.064 -4.052) 4.217 12.883 ( 0.137 1.599 0.903) 1.842 12.907 ( -0.213 0.528 -0.781) 0.966 13.064 ( -1.315 2.454 1.144) 3.010 13.089 ( 0.788 1.661 -0.849) 2.025 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.291 -0.957 0.853) 1.315 0.518 ( -2.422 1.855 4.803) 5.690 0.572 ( -0.477 6.004 0.388) 6.035 0.650 ( -0.395 0.425 -0.441) 0.729 0.682 ( -1.878 -0.319 -0.871) 2.095 0.693 ( -3.132 -2.379 -1.090) 4.081 0.716 ( 0.205 0.827 0.430) 0.954 0.753 ( -1.081 -0.174 -0.842) 1.381 0.790 ( 0.398 1.001 -0.557) 1.213 0.820 ( -0.547 2.310 0.815) 2.510 0.870 ( 0.615 0.720 0.726) 1.193 0.902 ( -0.161 0.202 -0.207) 0.331 0.913 ( 0.308 0.357 0.086) 0.479 0.926 ( 1.541 1.419 1.392) 2.515 0.971 ( -0.278 0.596 -1.178) 1.349 1.011 ( -1.112 -0.881 -1.186) 1.849 1.030 ( -0.165 3.984 -2.544) 4.730 1.051 ( -1.601 -0.671 -0.956) 1.981 1.066 ( 0.766 0.368 -3.199) 3.310 1.069 ( -2.560 0.778 0.151) 2.680 1.092 ( -3.270 1.508 0.079) 3.602 1.113 ( 0.628 -0.971 0.320) 1.200 1.140 ( 0.570 -0.612 -0.107) 0.843 1.164 ( 0.304 -0.266 0.455) 0.609 1.176 ( -0.416 0.670 -0.060) 0.790 1.200 ( -0.629 0.114 0.406) 0.757 1.228 ( 4.769 -1.784 -1.000) 5.189 1.242 ( -0.244 -2.096 0.116) 2.113 1.312 ( -1.957 0.883 0.610) 2.232 1.348 ( -1.927 0.162 1.993) 2.777 1.381 ( 2.558 -0.358 0.366) 2.609 1.405 ( -1.262 0.385 -0.669) 1.479 1.430 ( 0.598 0.298 -0.642) 0.927 1.455 ( 2.461 0.187 -0.225) 2.478 1.464 ( 0.927 -0.856 1.548) 1.997 1.477 ( -1.176 -0.794 -0.483) 1.498 1.516 ( 1.238 -2.061 0.187) 2.411 1.523 ( 1.237 -1.352 -0.588) 1.925 1.584 ( 1.762 -0.961 -0.133) 2.011 1.618 ( 2.603 0.270 -0.311) 2.635 1.673 ( -2.315 2.276 -0.789) 3.341 1.733 ( -0.502 3.100 1.034) 3.306 1.762 ( -2.400 0.458 0.581) 2.511 1.804 ( -1.356 0.635 -0.327) 1.533 1.937 ( -1.069 1.007 -0.120) 1.474 1.966 ( -0.260 0.557 0.330) 0.698 1.988 ( -0.314 0.545 0.689) 0.933 2.032 ( -0.666 -1.361 -0.186) 1.526 2.682 ( 1.896 2.458 0.527) 3.148 2.704 ( 1.978 1.000 0.147) 2.221 2.828 ( -0.852 4.003 -0.408) 4.113 2.846 ( 0.646 3.708 -1.261) 3.969 2.997 ( -3.210 -0.365 1.661) 3.633 3.024 ( -1.823 -3.527 -2.359) 4.618 3.072 ( 0.497 -0.325 0.492) 0.771 3.190 ( 3.456 0.733 0.013) 3.533 3.222 ( -4.439 -4.731 0.778) 6.534 3.259 ( -1.539 1.771 -0.871) 2.503 3.304 ( 1.138 -1.905 0.900) 2.395 3.381 ( 2.882 -3.018 0.272) 4.182 3.561 ( -2.274 1.785 -1.694) 3.350 3.599 ( 0.409 -0.620 1.823) 1.968 3.659 ( 1.656 -1.998 0.687) 2.684 3.703 ( 3.444 -1.041 -0.348) 3.614 3.765 ( -0.592 -5.346 -0.800) 5.438 3.796 ( 1.694 -2.465 2.935) 4.191 3.938 ( 2.429 -0.682 -1.682) 3.032 3.956 ( 4.102 -1.329 -0.853) 4.395 4.194 ( 0.041 -2.123 1.183) 2.431 4.209 ( -0.446 -2.696 0.257) 2.745 4.333 ( 1.688 0.624 0.675) 1.923 4.401 ( 0.572 -1.448 -2.199) 2.695 4.437 ( 1.048 0.530 1.186) 1.669 4.469 ( -0.711 1.584 -0.097) 1.739 4.502 ( 0.654 -1.487 -1.208) 2.025 4.560 ( 1.863 -1.227 -1.000) 2.444 4.609 ( 0.314 -4.217 1.031) 4.352 4.634 ( 2.695 -2.692 -1.177) 3.987 4.676 ( -0.103 3.375 1.657) 3.761 4.725 ( 0.925 1.604 -1.083) 2.145 5.092 ( -2.246 2.681 -0.399) 3.520 5.165 ( -1.630 -1.680 -0.864) 2.495 5.205 ( 1.203 3.591 -0.838) 3.878 5.233 ( 1.105 1.683 -0.318) 2.038 5.274 ( -3.064 -0.227 3.209) 4.443 5.326 ( 0.053 -0.493 0.514) 0.714 5.388 ( -0.357 -0.176 -2.010) 2.049 5.403 ( -1.523 0.126 1.478) 2.126 5.453 ( -1.864 4.984 -0.216) 5.325 5.476 ( -0.192 2.619 1.411) 2.981 5.531 ( -1.171 0.135 -0.237) 1.202 5.553 ( -1.147 -0.118 -0.663) 1.330 10.895 ( -0.568 0.480 -0.274) 0.792 10.916 ( -0.744 -0.120 0.099) 0.761 10.922 ( 0.105 1.027 0.083) 1.036 10.957 ( 0.289 -0.200 0.105) 0.367 12.291 ( -0.250 0.934 0.235) 0.995 12.299 ( 0.263 0.864 0.448) 1.008 12.327 ( -1.036 1.543 0.422) 1.906 12.373 ( 0.469 -0.162 -1.317) 1.408 12.613 ( -1.665 -1.082 0.683) 2.100 12.660 ( -0.098 -2.720 0.341) 2.743 12.736 ( -2.633 -0.369 -1.201) 2.917 12.762 ( -1.802 -1.049 -1.084) 2.350 12.886 ( -0.344 1.365 0.599) 1.530 12.894 ( -0.238 1.135 -0.664) 1.337 13.065 ( 0.905 2.772 1.671) 3.361 13.125 ( 2.485 0.124 -0.450) 2.528 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -3.388 3.261 1.648) 4.983 0.506 ( -1.789 5.187 5.004) 7.426 0.553 ( 1.986 1.808 -0.097) 2.687 0.638 ( -0.138 0.409 -0.977) 1.069 0.683 ( 3.970 0.817 -1.397) 4.287 0.702 ( 1.161 -2.997 -0.143) 3.217 0.716 ( 0.348 -0.867 0.699) 1.167 0.759 ( 0.496 -1.740 0.114) 1.813 0.773 ( -0.265 1.725 -1.251) 2.147 0.815 ( -0.768 0.124 1.420) 1.619 0.851 ( -1.393 -1.171 0.186) 1.829 0.886 ( -0.902 -0.005 -1.209) 1.508 0.901 ( -1.811 1.268 -1.254) 2.541 0.935 ( -2.254 -0.029 0.148) 2.259 0.951 ( -1.984 1.683 0.240) 2.612 0.963 ( -0.637 1.617 -0.781) 1.905 1.003 ( -2.444 6.533 0.589) 7.000 1.010 ( -0.418 0.919 -1.441) 1.759 1.016 ( -1.146 3.545 -0.988) 3.855 1.030 ( -1.492 -1.413 -0.430) 2.100 1.073 ( -0.800 -1.075 -0.092) 1.343 1.116 ( -1.373 -0.772 0.007) 1.576 1.143 ( 2.176 0.612 -0.894) 2.431 1.154 ( -2.425 -1.977 -0.315) 3.145 1.200 ( 2.029 -0.963 -0.261) 2.261 1.227 ( 0.188 -2.128 2.091) 2.990 1.245 ( 0.279 1.778 -0.882) 2.004 1.273 ( -0.524 3.330 -1.211) 3.582 1.314 ( 1.246 -0.214 -0.718) 1.454 1.334 ( 4.516 -0.880 0.247) 4.608 1.356 ( -2.637 0.917 -0.196) 2.799 1.407 ( -0.904 0.765 -0.685) 1.368 1.435 ( 0.176 0.366 1.244) 1.309 1.476 ( 2.543 2.184 -0.603) 3.406 1.484 ( 0.201 0.008 -1.736) 1.748 1.513 ( 2.410 -0.104 2.382) 3.390 1.555 ( 2.456 -1.696 0.258) 2.995 1.579 ( 2.576 -3.180 0.821) 4.174 1.606 ( -0.301 0.488 -0.105) 0.583 1.631 ( -0.681 -1.909 -0.847) 2.197 1.669 ( 2.082 0.257 -0.678) 2.204 1.704 ( -2.536 2.123 1.838) 3.784 1.724 ( -0.858 -1.242 0.157) 1.518 1.768 ( -2.015 0.455 -0.058) 2.067 1.922 ( -0.676 0.181 0.464) 0.840 1.955 ( -0.335 0.389 -0.033) 0.515 1.968 ( -1.910 -1.606 -0.772) 2.612 2.020 ( -0.661 -0.810 0.558) 1.185 2.729 ( 0.793 2.496 -1.845) 3.203 2.747 ( 3.297 2.732 2.820) 5.127 2.796 ( -1.920 1.725 -0.112) 2.584 2.850 ( 0.573 0.656 -0.726) 1.134 2.944 ( -3.193 -0.505 1.844) 3.721 2.989 ( -0.286 -2.516 -1.707) 3.054 3.051 ( -1.856 -1.381 -1.232) 2.621 3.119 ( -5.213 -2.220 0.455) 5.685 3.224 ( -0.131 0.903 -1.246) 1.544 3.243 ( 0.818 4.068 -1.090) 4.290 3.351 ( 2.592 -4.001 1.005) 4.872 3.448 ( 1.904 -3.362 2.938) 4.855 3.544 ( -0.639 -0.499 -0.119) 0.819 3.607 ( 0.029 -2.553 -0.279) 2.569 3.689 ( 2.931 -2.039 1.670) 3.941 3.750 ( 2.521 -1.487 -0.426) 2.958 3.805 ( 2.753 -0.751 -1.886) 3.421 3.854 ( 2.379 -1.527 0.973) 2.990 3.991 ( 3.042 1.654 -0.981) 3.599 4.048 ( 4.554 0.400 -1.323) 4.759 4.166 ( -2.573 -2.178 0.611) 3.426 4.180 ( -2.846 -2.581 0.561) 3.883 4.362 ( -0.049 -0.044 0.345) 0.351 4.390 ( -0.839 -2.043 -0.511) 2.267 4.469 ( 2.640 0.592 -0.891) 2.848 4.485 ( 1.811 1.638 -1.382) 2.805 4.532 ( 1.808 -0.375 0.800) 2.012 4.580 ( 1.922 -1.856 -1.687) 3.160 4.642 ( 1.355 -2.283 1.587) 3.093 4.684 ( 1.156 2.328 0.926) 2.760 4.696 ( 2.791 -4.455 -0.376) 5.270 4.723 ( -0.885 1.345 -0.297) 1.637 5.067 ( 0.443 1.909 -0.527) 2.029 5.129 ( -1.379 -0.928 -0.477) 1.729 5.174 ( -2.703 2.577 -0.484) 3.766 5.229 ( -1.412 1.394 1.676) 2.597 5.246 ( -2.102 -0.622 1.512) 2.663 5.307 ( -1.898 1.373 -1.431) 2.745 5.342 ( -1.541 -1.813 -2.555) 3.491 5.383 ( -1.591 0.328 1.729) 2.372 5.427 ( -0.589 1.855 -0.731) 2.079 5.473 ( -3.425 -0.405 -0.796) 3.539 5.496 ( 1.466 2.875 1.410) 3.522 5.564 ( 1.239 0.469 1.949) 2.357 10.886 ( -0.093 0.429 -0.264) 0.512 10.902 ( -0.541 -0.074 0.020) 0.546 10.924 ( 0.019 1.002 0.218) 1.026 10.956 ( -0.410 -0.270 -0.062) 0.495 12.290 ( -0.426 1.332 0.920) 1.674 12.306 ( -0.828 1.787 -0.331) 1.997 12.320 ( 1.488 0.156 0.930) 1.761 12.376 ( 0.967 -1.309 -1.482) 2.200 12.585 ( -0.626 -0.293 0.432) 0.815 12.637 ( -0.933 -2.142 -3.597) 4.290 12.677 ( -2.886 0.135 1.775) 3.391 12.708 ( -3.307 -1.061 0.723) 3.547 12.881 ( -0.122 1.551 -0.362) 1.597 12.890 ( -0.132 1.310 -0.369) 1.367 13.104 ( 1.305 2.169 2.053) 3.259 13.166 ( 1.648 -1.053 -1.168) 2.278 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -1.167 -2.854 4.674) 5.599 0.602 ( -1.167 2.854 4.674) 5.599 0.649 ( 1.203 -5.204 2.622) 5.950 0.649 ( 1.203 5.204 2.622) 5.950 0.671 ( 2.228 -0.028 -0.395) 2.263 0.671 ( 2.228 0.028 -0.395) 2.263 0.737 ( -1.000 -1.206 -0.839) 1.777 0.737 ( -1.000 1.206 -0.839) 1.777 0.775 ( -1.085 -1.409 -2.490) 3.059 0.775 ( -1.085 1.409 -2.490) 3.059 0.815 ( 0.872 -2.163 -0.438) 2.374 0.815 ( 0.872 2.163 -0.438) 2.374 0.885 ( -1.486 -1.825 -0.773) 2.477 0.885 ( -1.486 1.825 -0.773) 2.477 0.922 ( 0.366 -0.930 -1.887) 2.135 0.922 ( 0.366 0.930 -1.887) 2.135 1.014 ( -0.685 -0.680 0.742) 1.218 1.014 ( -0.685 0.680 0.742) 1.218 1.058 ( 0.946 -0.203 -1.566) 1.841 1.058 ( 0.946 0.203 -1.566) 1.841 1.099 ( -0.230 -3.510 1.076) 3.679 1.099 ( -0.230 3.510 1.076) 3.679 1.147 ( 0.341 -2.874 -0.350) 2.915 1.147 ( 0.341 2.874 -0.350) 2.915 1.211 ( 0.729 -1.564 1.335) 2.182 1.211 ( 0.729 1.564 1.335) 2.182 1.270 ( 0.077 -1.209 -2.177) 2.491 1.270 ( 0.077 1.209 -2.177) 2.491 1.339 ( -0.504 -1.723 0.811) 1.970 1.339 ( -0.504 1.723 0.811) 1.970 1.427 ( 0.230 -0.891 -0.240) 0.951 1.427 ( 0.230 0.891 -0.240) 0.951 1.452 ( 0.412 -1.551 -0.145) 1.611 1.452 ( 0.412 1.551 -0.145) 1.611 1.545 ( -0.110 -1.149 0.676) 1.338 1.545 ( -0.110 1.149 0.676) 1.338 1.586 ( 0.213 -1.141 0.220) 1.181 1.586 ( 0.213 1.141 0.220) 1.181 1.603 ( 0.148 -0.307 0.486) 0.594 1.603 ( 0.148 0.307 0.486) 0.594 1.665 ( -0.813 -0.566 -0.562) 1.139 1.665 ( -0.813 0.566 -0.562) 1.139 1.726 ( 0.435 -1.057 0.311) 1.185 1.726 ( 0.435 1.057 0.311) 1.185 1.910 ( -0.235 -0.679 0.245) 0.759 1.910 ( -0.235 0.679 0.245) 0.759 1.977 ( -0.296 -1.215 -0.171) 1.262 1.977 ( -0.296 1.215 -0.171) 1.262 2.777 ( -1.125 -0.362 -0.183) 1.196 2.777 ( -1.125 0.362 -0.183) 1.196 2.821 ( 1.298 -0.091 0.882) 1.572 2.821 ( 1.298 0.091 0.882) 1.572 2.946 ( 0.461 -1.655 0.588) 1.815 2.946 ( 0.461 1.655 0.588) 1.815 3.037 ( 0.181 -0.735 -0.534) 0.926 3.037 ( 0.181 0.735 -0.534) 0.926 3.283 ( 0.953 -2.468 -0.343) 2.668 3.283 ( 0.953 2.468 -0.343) 2.668 3.344 ( -2.238 -3.800 0.986) 4.519 3.344 ( -2.238 3.800 0.986) 4.519 3.528 ( 0.242 -1.511 -0.805) 1.729 3.528 ( 0.242 1.511 -0.805) 1.729 3.785 ( 0.689 -1.176 1.386) 1.944 3.785 ( 0.689 1.176 1.386) 1.944 3.846 ( -0.748 -1.231 -2.120) 2.563 3.846 ( -0.748 1.231 -2.120) 2.563 4.049 ( 0.096 -1.166 -0.581) 1.306 4.049 ( 0.096 1.166 -0.581) 1.306 4.132 ( -0.071 -0.308 0.415) 0.522 4.132 ( -0.071 0.308 0.415) 0.522 4.353 ( -0.000 -0.261 -0.250) 0.362 4.353 ( -0.000 0.261 -0.250) 0.362 4.531 ( -0.480 -1.402 -0.696) 1.637 4.531 ( -0.480 1.402 -0.696) 1.637 4.548 ( 1.244 -2.217 -0.959) 2.717 4.548 ( 1.244 2.217 -0.959) 2.717 4.674 ( 0.722 -0.770 1.505) 1.838 4.674 ( 0.722 0.770 1.505) 1.838 4.710 ( -0.814 -0.645 -0.006) 1.039 4.710 ( -0.814 0.645 -0.006) 1.039 5.122 ( 1.519 -0.436 1.349) 2.077 5.122 ( 1.519 0.436 1.349) 2.077 5.146 ( -2.837 -0.786 -0.306) 2.960 5.146 ( -2.837 0.786 -0.306) 2.960 5.255 ( 0.640 -0.149 -1.430) 1.574 5.255 ( 0.640 0.149 -1.430) 1.574 5.375 ( 1.002 -2.286 1.243) 2.789 5.375 ( 1.002 2.286 1.243) 2.789 5.405 ( -0.867 -1.758 -1.466) 2.448 5.405 ( -0.867 1.758 -1.466) 2.448 5.574 ( 0.163 -0.977 1.391) 1.708 5.574 ( 0.163 0.977 1.391) 1.708 10.894 ( 0.090 -0.070 -0.075) 0.136 10.894 ( 0.090 0.070 -0.075) 0.136 10.939 ( -0.141 -0.348 -0.048) 0.379 10.939 ( -0.141 0.348 -0.048) 0.379 12.311 ( -0.383 -0.898 0.536) 1.113 12.311 ( -0.383 0.898 0.536) 1.113 12.349 ( 0.451 -1.574 -0.608) 1.746 12.349 ( 0.451 1.574 -0.608) 1.746 12.604 ( -0.602 -1.081 0.282) 1.268 12.604 ( -0.602 1.081 0.282) 1.268 12.646 ( 0.866 -1.095 -0.294) 1.427 12.646 ( 0.866 1.095 -0.294) 1.427 12.898 ( -0.116 -0.134 -0.310) 0.357 12.898 ( -0.116 0.134 -0.310) 0.357 13.152 ( -0.156 -1.153 0.288) 1.199 13.152 ( -0.156 1.153 0.288) 1.199 ======================= Grid point 69 (36/40) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -3.762 -3.882 1.726) 5.675 0.534 ( -3.762 3.882 1.726) 5.675 0.635 ( -2.432 -2.209 -0.376) 3.307 0.635 ( -2.432 2.209 -0.376) 3.307 0.680 ( -0.349 -2.730 1.892) 3.340 0.680 ( -0.349 2.730 1.892) 3.340 0.743 ( 0.485 -2.427 -1.509) 2.899 0.743 ( 0.485 2.427 -1.509) 2.899 0.785 ( 2.485 -2.830 0.833) 3.857 0.785 ( 2.485 2.830 0.833) 3.857 0.847 ( 2.033 -4.285 -2.924) 5.571 0.847 ( 2.033 4.285 -2.924) 5.571 0.909 ( 2.575 -1.920 1.145) 3.410 0.909 ( 2.575 1.920 1.145) 3.410 0.958 ( 1.902 -0.596 0.035) 1.993 0.958 ( 1.902 0.596 0.035) 1.993 1.028 ( 2.022 -1.900 -0.490) 2.818 1.028 ( 2.022 1.900 -0.490) 2.818 1.066 ( -0.468 -4.521 0.366) 4.559 1.066 ( -0.468 4.521 0.366) 4.559 1.109 ( 2.620 -1.144 -0.640) 2.930 1.109 ( 2.620 1.144 -0.640) 2.930 1.146 ( -1.731 -2.173 0.455) 2.816 1.146 ( -1.731 2.173 0.455) 2.816 1.194 ( -1.121 -1.740 -2.346) 3.128 1.194 ( -1.121 1.740 -2.346) 3.128 1.275 ( 0.684 -1.676 0.687) 1.936 1.275 ( 0.684 1.676 0.687) 1.936 1.333 ( -3.870 -0.428 -0.117) 3.895 1.333 ( -3.870 0.428 -0.117) 3.895 1.385 ( 1.198 -2.015 -0.116) 2.347 1.385 ( 1.198 2.015 -0.116) 2.347 1.461 ( -1.009 -1.424 0.444) 1.801 1.461 ( -1.009 1.424 0.444) 1.801 1.509 ( -3.063 -1.042 0.194) 3.241 1.509 ( -3.063 1.042 0.194) 3.241 1.554 ( -1.847 -0.945 -0.765) 2.211 1.554 ( -1.847 0.945 -0.765) 2.211 1.611 ( -0.864 -1.386 -0.063) 1.634 1.611 ( -0.864 1.386 -0.063) 1.634 1.668 ( 2.069 -2.309 0.624) 3.163 1.668 ( 2.069 2.309 0.624) 3.163 1.767 ( 2.335 -0.606 -0.134) 2.416 1.767 ( 2.335 0.606 -0.134) 2.416 1.929 ( 1.613 -1.102 0.193) 1.963 1.929 ( 1.613 1.102 0.193) 1.963 1.984 ( 0.848 -1.149 0.581) 1.542 1.984 ( 0.848 1.149 0.581) 1.542 2.751 ( -1.625 -2.195 0.831) 2.855 2.751 ( -1.625 2.195 0.831) 2.855 2.863 ( 2.013 -1.266 -0.466) 2.423 2.863 ( 2.013 1.266 -0.466) 2.423 2.952 ( 0.534 -0.877 -1.415) 1.748 2.952 ( 0.534 0.877 -1.415) 1.748 3.068 ( 2.329 -2.262 0.207) 3.253 3.068 ( 2.329 2.262 0.207) 3.253 3.256 ( -2.130 -3.210 -0.546) 3.891 3.256 ( -2.130 3.210 -0.546) 3.891 3.345 ( 0.413 -6.510 1.975) 6.816 3.345 ( 0.413 6.510 1.975) 6.816 3.549 ( 2.000 -1.883 0.272) 2.760 3.549 ( 2.000 1.883 0.272) 2.760 3.728 ( -5.224 -1.313 -0.671) 5.428 3.728 ( -5.224 1.313 -0.671) 5.428 3.792 ( -2.443 -1.735 0.741) 3.086 3.792 ( -2.443 1.735 0.741) 3.086 4.033 ( -3.284 -1.569 -0.811) 3.729 4.033 ( -3.284 1.569 -0.811) 3.729 4.149 ( 2.252 -1.112 0.451) 2.552 4.149 ( 2.252 1.112 0.451) 2.552 4.360 ( 0.446 -0.115 0.093) 0.470 4.360 ( 0.446 0.115 0.093) 0.470 4.499 ( -1.998 -2.213 -0.728) 3.069 4.499 ( -1.998 2.213 -0.728) 3.069 4.537 ( -1.142 -3.341 -1.327) 3.772 4.537 ( -1.142 3.341 -1.327) 3.772 4.650 ( -2.850 -0.835 -0.428) 3.001 4.650 ( -2.850 0.835 -0.428) 3.001 4.718 ( 0.471 -1.122 0.995) 1.572 4.718 ( 0.471 1.122 0.995) 1.572 5.088 ( -0.733 -0.814 0.355) 1.152 5.088 ( -0.733 0.814 0.355) 1.152 5.190 ( 1.827 -1.716 2.430) 3.491 5.190 ( 1.827 1.716 2.430) 3.491 5.283 ( 2.770 -1.188 -2.377) 3.839 5.283 ( 2.770 1.188 -2.377) 3.839 5.386 ( 0.710 -3.812 -0.360) 3.895 5.386 ( 0.710 3.812 -0.360) 3.895 5.449 ( 4.052 -0.050 0.490) 4.082 5.449 ( 4.052 0.050 0.490) 4.082 5.562 ( -1.542 -1.025 0.389) 1.892 5.562 ( -1.542 1.025 0.389) 1.892 10.899 ( 0.487 -0.579 -0.223) 0.789 10.899 ( 0.487 0.579 -0.223) 0.789 10.940 ( 0.138 -0.455 0.240) 0.532 10.940 ( 0.138 0.455 0.240) 0.532 12.313 ( 0.234 -0.755 0.970) 1.251 12.313 ( 0.234 0.755 0.970) 1.251 12.349 ( -0.053 -1.319 -1.099) 1.718 12.349 ( -0.053 1.319 -1.099) 1.718 12.570 ( -1.224 -1.205 0.245) 1.735 12.570 ( -1.224 1.205 0.245) 1.735 12.717 ( 4.230 -1.704 -0.755) 4.622 12.717 ( 4.230 1.704 -0.755) 4.622 12.897 ( 0.090 -0.194 0.087) 0.231 12.897 ( 0.090 0.194 0.087) 0.231 13.139 ( -1.161 -1.002 0.413) 1.588 13.139 ( -1.161 1.002 0.413) 1.588 ======================= Grid point 71 (37/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 1.034 -2.963 2.027) 3.736 0.521 ( 1.034 2.963 2.027) 3.736 0.629 ( 2.161 -1.554 -0.636) 2.737 0.629 ( 2.161 1.554 -0.636) 2.737 0.693 ( 0.227 -2.071 1.245) 2.427 0.693 ( 0.227 2.071 1.245) 2.427 0.736 ( 0.498 -0.949 -1.097) 1.533 0.736 ( 0.498 0.949 -1.097) 1.533 0.839 ( 1.509 -2.761 0.104) 3.148 0.839 ( 1.509 2.761 0.104) 3.148 0.872 ( 0.956 -3.274 0.659) 3.474 0.872 ( 0.956 3.274 0.659) 3.474 0.927 ( -1.046 -1.773 -0.116) 2.062 0.927 ( -1.046 1.773 -0.116) 2.062 0.987 ( 1.128 -0.866 -0.203) 1.436 0.987 ( 1.128 0.866 -0.203) 1.436 1.036 ( -0.937 -2.092 -1.156) 2.567 1.036 ( -0.937 2.092 -1.156) 2.567 1.074 ( 1.242 -1.540 -0.073) 1.980 1.074 ( 1.242 1.540 -0.073) 1.980 1.100 ( -1.419 -0.560 -0.308) 1.556 1.100 ( -1.419 0.560 -0.308) 1.556 1.157 ( -1.066 -1.798 0.421) 2.132 1.157 ( -1.066 1.798 0.421) 2.132 1.187 ( 0.402 -2.895 -1.764) 3.414 1.187 ( 0.402 2.895 -1.764) 3.414 1.223 ( -0.228 -1.161 -0.312) 1.224 1.223 ( -0.228 1.161 -0.312) 1.224 1.321 ( 0.688 -2.112 1.027) 2.447 1.321 ( 0.688 2.112 1.027) 2.447 1.403 ( -2.601 -0.478 1.040) 2.842 1.403 ( -2.601 0.478 1.040) 2.842 1.430 ( -0.005 -1.694 0.031) 1.695 1.430 ( -0.005 1.694 0.031) 1.695 1.466 ( -0.792 -2.114 -0.378) 2.289 1.466 ( -0.792 2.114 -0.378) 2.289 1.527 ( 0.260 -0.573 -0.709) 0.947 1.527 ( 0.260 0.573 -0.709) 0.947 1.587 ( -1.378 -1.458 -0.067) 2.007 1.587 ( -1.378 1.458 -0.067) 2.007 1.726 ( 2.737 -2.905 0.291) 4.002 1.726 ( 2.737 2.905 0.291) 4.002 1.802 ( 1.034 -1.056 -0.066) 1.479 1.802 ( 1.034 1.056 -0.066) 1.479 1.960 ( 1.230 -1.654 0.033) 2.061 1.960 ( 1.230 1.654 0.033) 2.061 2.007 ( 0.816 -1.646 0.310) 1.863 2.007 ( 0.816 1.646 0.310) 1.863 2.713 ( -2.316 -1.005 0.671) 2.613 2.713 ( -2.316 1.005 0.671) 2.613 2.886 ( 0.645 -1.808 -0.258) 1.937 2.886 ( 0.645 1.808 -0.258) 1.937 2.970 ( 1.851 -2.618 -0.856) 3.319 2.970 ( 1.851 2.618 -0.856) 3.319 3.100 ( 0.231 -1.991 0.222) 2.017 3.100 ( 0.231 1.991 0.222) 2.017 3.233 ( -0.358 -0.976 1.315) 1.677 3.233 ( -0.358 0.976 1.315) 1.677 3.340 ( -0.714 -3.899 -0.584) 4.007 3.340 ( -0.714 3.899 -0.584) 4.007 3.591 ( -0.127 -4.441 0.906) 4.534 3.591 ( -0.127 4.441 0.906) 4.534 3.644 ( -0.434 -1.791 -1.123) 2.158 3.644 ( -0.434 1.791 -1.123) 2.158 3.770 ( -0.744 -2.374 0.485) 2.535 3.770 ( -0.744 2.374 0.485) 2.535 3.934 ( -4.786 -1.009 -0.479) 4.915 3.934 ( -4.786 1.009 -0.479) 4.915 4.180 ( 0.074 -1.044 -0.324) 1.095 4.180 ( 0.074 1.044 -0.324) 1.095 4.369 ( 0.185 -1.043 0.316) 1.105 4.369 ( 0.185 1.043 0.316) 1.105 4.466 ( -0.383 -2.043 -1.144) 2.373 4.466 ( -0.383 2.043 -1.144) 2.373 4.520 ( 0.382 -1.442 -0.399) 1.545 4.520 ( 0.382 1.442 -0.399) 1.545 4.578 ( -3.475 -0.582 -0.320) 3.538 4.578 ( -3.475 0.582 -0.320) 3.538 4.717 ( -0.837 -1.903 1.197) 2.399 4.717 ( -0.837 1.903 1.197) 2.399 5.114 ( 2.440 -1.254 0.740) 2.841 5.114 ( 2.440 1.254 0.740) 2.841 5.216 ( -0.252 -1.137 1.211) 1.680 5.216 ( -0.252 1.137 1.211) 1.680 5.320 ( 1.093 -0.194 0.356) 1.166 5.320 ( 1.093 0.194 0.356) 1.166 5.403 ( 1.033 -4.121 -1.522) 4.513 5.403 ( 1.033 4.121 -1.522) 4.513 5.519 ( 0.910 -0.998 0.387) 1.405 5.519 ( 0.910 0.998 0.387) 1.405 5.544 ( 1.344 -0.425 -0.653) 1.553 5.544 ( 1.344 0.425 -0.653) 1.553 10.912 ( 0.845 -0.824 -0.244) 1.205 10.912 ( 0.845 0.824 -0.244) 1.205 10.941 ( -0.273 -0.850 0.180) 0.911 10.941 ( -0.273 0.850 0.180) 0.911 12.322 ( -0.125 -0.150 -0.105) 0.222 12.322 ( -0.125 0.150 -0.105) 0.222 12.344 ( 0.458 -0.559 -0.135) 0.735 12.344 ( 0.458 0.559 -0.135) 0.735 12.571 ( 0.592 -1.153 2.082) 2.453 12.571 ( 0.592 1.153 2.082) 2.453 12.776 ( 2.117 -1.455 -2.217) 3.393 12.776 ( 2.117 1.455 -2.217) 3.393 12.903 ( 0.297 -0.616 0.382) 0.784 12.903 ( 0.297 0.616 0.382) 0.784 13.115 ( -1.168 -0.538 0.047) 1.287 13.115 ( -1.168 0.538 0.047) 1.287 ======================= Grid point 73 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.818 -1.153 2.041) 2.483 0.544 ( -0.818 1.153 2.041) 2.483 0.668 ( -1.926 -1.988 0.079) 2.769 0.668 ( -1.926 1.988 0.079) 2.769 0.691 ( 2.363 -2.421 -0.451) 3.413 0.691 ( 2.363 2.421 -0.451) 3.413 0.771 ( 0.501 -0.476 0.378) 0.788 0.771 ( 0.501 0.476 0.378) 0.788 0.824 ( 0.162 -0.872 -0.253) 0.922 0.824 ( 0.162 0.872 -0.253) 0.922 0.878 ( -1.208 -1.699 0.191) 2.094 0.878 ( -1.208 1.699 0.191) 2.094 0.919 ( 0.480 -0.969 0.677) 1.276 0.919 ( 0.480 0.969 0.677) 1.276 0.983 ( -1.030 -1.959 0.533) 2.276 0.983 ( -1.030 1.959 0.533) 2.276 1.037 ( 1.356 -0.682 -1.892) 2.426 1.037 ( 1.356 0.682 -1.892) 2.426 1.069 ( 0.569 -0.347 -1.557) 1.694 1.069 ( 0.569 0.347 -1.557) 1.694 1.093 ( 0.111 -0.667 0.435) 0.803 1.093 ( 0.111 0.667 0.435) 0.803 1.152 ( 1.025 -0.272 -0.705) 1.273 1.152 ( 1.025 0.272 -0.705) 1.273 1.182 ( -0.170 -0.617 -0.315) 0.713 1.182 ( -0.170 0.617 -0.315) 0.713 1.232 ( -0.932 -0.826 0.875) 1.522 1.232 ( -0.932 0.826 0.875) 1.522 1.341 ( 0.545 -0.265 0.338) 0.694 1.341 ( 0.545 0.265 0.338) 0.694 1.365 ( -0.168 -1.007 0.891) 1.355 1.365 ( -0.168 1.007 0.891) 1.355 1.435 ( -0.052 -1.078 0.202) 1.098 1.435 ( -0.052 1.078 0.202) 1.098 1.446 ( -0.704 -0.999 -0.289) 1.255 1.446 ( -0.704 0.999 -0.289) 1.255 1.545 ( -0.811 -0.507 0.300) 1.002 1.545 ( -0.811 0.507 0.300) 1.002 1.565 ( 1.186 -0.691 -0.819) 1.599 1.565 ( 1.186 0.691 -0.819) 1.599 1.773 ( 1.541 -1.685 0.104) 2.285 1.773 ( 1.541 1.685 0.104) 2.285 1.795 ( -1.602 -1.799 -0.155) 2.414 1.795 ( -1.602 1.799 -0.155) 2.414 1.979 ( 0.425 -1.438 0.244) 1.519 1.979 ( 0.425 1.438 0.244) 1.519 2.010 ( -0.575 -1.199 -0.117) 1.335 2.010 ( -0.575 1.199 -0.117) 1.335 2.686 ( -0.156 -0.230 0.561) 0.626 2.686 ( -0.156 0.230 0.561) 0.626 2.894 ( 0.371 -1.864 -0.174) 1.909 2.894 ( 0.371 1.864 -0.174) 1.909 2.997 ( 0.258 -1.393 -0.044) 1.417 2.997 ( 0.258 1.393 -0.044) 1.417 3.100 ( 0.537 -1.216 -0.318) 1.367 3.100 ( 0.537 1.216 -0.318) 1.367 3.232 ( -1.133 -1.926 2.986) 3.730 3.232 ( -1.133 1.926 2.986) 3.730 3.328 ( 0.337 -0.086 -2.347) 2.372 3.328 ( 0.337 0.086 -2.347) 2.372 3.583 ( 0.114 -2.438 2.442) 3.453 3.583 ( 0.114 2.438 2.442) 3.453 3.659 ( 0.712 -1.615 -3.238) 3.688 3.659 ( 0.712 1.615 -3.238) 3.688 3.742 ( -1.660 -1.342 0.116) 2.138 3.742 ( -1.660 1.342 0.116) 2.138 3.882 ( 0.384 -0.429 0.022) 0.576 3.882 ( 0.384 0.429 0.022) 0.576 4.170 ( -0.038 -0.818 -0.785) 1.134 4.170 ( -0.038 0.818 -0.785) 1.134 4.365 ( -0.932 -2.816 1.731) 3.434 4.365 ( -0.932 2.816 1.731) 3.434 4.458 ( 0.395 -3.257 -2.959) 4.418 4.458 ( 0.395 3.257 -2.959) 4.418 4.527 ( -0.688 -2.289 0.973) 2.581 4.527 ( -0.688 2.289 0.973) 2.581 4.550 ( 1.361 -2.803 -0.380) 3.139 4.550 ( 1.361 2.803 -0.380) 3.139 4.714 ( 0.109 -1.514 1.361) 2.038 4.714 ( 0.109 1.514 1.361) 2.038 5.167 ( 0.384 -0.371 1.670) 1.754 5.167 ( 0.384 0.371 1.670) 1.754 5.204 ( 0.752 -1.330 -1.440) 2.100 5.204 ( 0.752 1.330 -1.440) 2.100 5.324 ( -1.330 -1.001 2.508) 3.010 5.324 ( -1.330 1.001 2.508) 3.010 5.408 ( 0.376 -2.761 -1.834) 3.336 5.408 ( 0.376 2.761 -1.834) 3.336 5.522 ( -0.051 -0.946 0.248) 0.979 5.522 ( -0.051 0.946 0.248) 0.979 5.563 ( -0.190 -0.622 -0.943) 1.146 5.563 ( -0.190 0.622 -0.943) 1.146 10.921 ( -0.334 -0.586 0.186) 0.700 10.921 ( -0.334 0.586 0.186) 0.700 10.936 ( 0.300 -0.753 -0.329) 0.875 10.936 ( 0.300 0.753 -0.329) 0.875 12.311 ( -0.472 -0.231 -0.390) 0.655 12.311 ( -0.472 0.231 -0.390) 0.655 12.359 ( 0.479 -0.716 0.282) 0.906 12.359 ( 0.479 0.716 0.282) 0.906 12.602 ( 0.734 -1.081 2.888) 3.170 12.602 ( 0.734 1.081 2.888) 3.170 12.779 ( -0.356 -0.897 -2.869) 3.027 12.779 ( -0.356 0.897 -2.869) 3.027 12.907 ( -0.131 -0.588 0.442) 0.748 12.907 ( -0.131 0.588 0.442) 0.748 13.099 ( -0.172 -0.717 -0.207) 0.766 13.099 ( -0.172 0.717 -0.207) 0.766 ======================= Grid point 75 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -2.226 -1.867 2.498) 3.832 0.512 ( -2.226 1.867 2.498) 3.832 0.631 ( -1.539 -1.135 -0.750) 2.054 0.631 ( -1.539 1.135 -0.750) 2.054 0.693 ( -1.617 -2.050 1.213) 2.879 0.693 ( -1.617 2.050 1.213) 2.879 0.726 ( -1.766 -1.289 -0.700) 2.296 0.726 ( -1.766 1.289 -0.700) 2.296 0.851 ( -0.160 -1.120 -0.616) 1.288 0.851 ( -0.160 1.120 -0.616) 1.288 0.895 ( -0.456 -3.379 -0.334) 3.426 0.895 ( -0.456 3.379 -0.334) 3.426 0.925 ( 2.174 -1.746 0.761) 2.890 0.925 ( 2.174 1.746 0.761) 2.890 0.968 ( -0.504 -1.314 -0.137) 1.414 0.968 ( -0.504 1.314 -0.137) 1.414 1.038 ( -0.135 -1.238 -1.398) 1.873 1.038 ( -0.135 1.238 -1.398) 1.873 1.091 ( 0.147 -1.753 -0.636) 1.871 1.091 ( 0.147 1.753 -0.636) 1.871 1.115 ( 1.380 -0.390 -1.335) 1.960 1.115 ( 1.380 0.390 -1.335) 1.960 1.148 ( -0.531 -3.172 0.281) 3.228 1.148 ( -0.531 3.172 0.281) 3.228 1.184 ( 0.732 -0.894 -0.294) 1.192 1.184 ( 0.732 0.894 -0.294) 1.192 1.208 ( -0.360 -0.113 0.020) 0.378 1.208 ( -0.360 0.113 0.020) 0.378 1.346 ( -0.402 -1.687 -0.324) 1.764 1.346 ( -0.402 1.687 -0.324) 1.764 1.382 ( 0.335 -3.296 1.770) 3.756 1.382 ( 0.335 3.296 1.770) 3.756 1.433 ( 1.050 -0.847 0.274) 1.377 1.433 ( 1.050 0.847 0.274) 1.377 1.461 ( 1.667 -1.468 -0.245) 2.235 1.461 ( 1.667 1.468 -0.245) 2.235 1.519 ( -0.543 -1.196 -0.174) 1.325 1.519 ( -0.543 1.196 -0.174) 1.325 1.596 ( 1.318 -1.634 -0.604) 2.184 1.596 ( 1.318 1.634 -0.604) 2.184 1.739 ( -2.789 -2.777 -0.464) 3.963 1.739 ( -2.789 2.777 -0.464) 3.963 1.790 ( -0.816 -1.881 0.667) 2.157 1.790 ( -0.816 1.881 0.667) 2.157 1.967 ( -1.309 -1.247 -0.656) 1.923 1.967 ( -1.309 1.247 -0.656) 1.923 1.997 ( -0.716 -0.991 1.102) 1.646 1.997 ( -0.716 0.991 1.102) 1.646 2.713 ( 2.163 -0.405 0.642) 2.292 2.713 ( 2.163 0.405 0.642) 2.292 2.892 ( -0.958 -1.013 -0.635) 1.532 2.892 ( -0.958 1.013 -0.635) 1.532 2.971 ( -1.794 -0.671 -0.812) 2.080 2.971 ( -1.794 0.671 -0.812) 2.080 3.112 ( -0.205 -3.936 -0.615) 3.989 3.112 ( -0.205 3.936 -0.615) 3.989 3.227 ( -0.162 -2.704 1.892) 3.304 3.227 ( -0.162 2.704 1.892) 3.304 3.337 ( 1.370 -3.087 -0.487) 3.412 3.337 ( 1.370 3.087 -0.487) 3.412 3.596 ( -1.863 -0.814 1.177) 2.349 3.596 ( -1.863 0.814 1.177) 2.349 3.637 ( 1.183 -3.583 -1.439) 4.038 3.637 ( 1.183 3.583 -1.439) 4.038 3.753 ( 2.427 -1.774 1.387) 3.311 3.753 ( 2.427 1.774 1.387) 3.311 3.938 ( 4.681 -0.507 -0.590) 4.745 3.938 ( 4.681 0.507 -0.590) 4.745 4.172 ( -0.187 -0.579 0.115) 0.620 4.172 ( -0.187 0.579 0.115) 0.620 4.358 ( 0.018 -2.070 0.771) 2.209 4.358 ( 0.018 2.070 0.771) 2.209 4.472 ( 2.069 -1.797 -1.437) 3.094 4.472 ( 2.069 1.797 -1.437) 3.094 4.512 ( -0.997 -2.580 -0.132) 2.769 4.512 ( -0.997 2.580 -0.132) 2.769 4.585 ( 2.292 -1.714 -0.481) 2.902 4.585 ( 2.292 1.714 -0.481) 2.902 4.731 ( 0.718 -1.311 0.431) 1.556 4.731 ( 0.718 1.311 0.431) 1.556 5.134 ( -2.023 -1.391 -0.462) 2.498 5.134 ( -2.023 1.391 -0.462) 2.498 5.231 ( -0.366 -0.656 0.959) 1.218 5.231 ( -0.366 0.656 0.959) 1.218 5.308 ( -0.665 -1.621 0.544) 1.835 5.308 ( -0.665 1.621 0.544) 1.835 5.396 ( -0.872 -1.119 -1.158) 1.831 5.396 ( -0.872 1.119 -1.158) 1.831 5.515 ( -1.531 -1.295 1.015) 2.248 5.515 ( -1.531 1.295 1.015) 2.248 5.534 ( -1.186 -1.797 -0.456) 2.201 5.534 ( -1.186 1.797 -0.456) 2.201 10.907 ( -0.751 -0.600 0.012) 0.961 10.907 ( -0.751 0.600 0.012) 0.961 10.944 ( 0.276 -0.999 -0.016) 1.037 10.944 ( 0.276 0.999 -0.016) 1.037 12.305 ( -0.069 -0.273 0.564) 0.631 12.305 ( -0.069 0.273 0.564) 0.631 12.359 ( -0.403 -1.225 -0.644) 1.441 12.359 ( -0.403 1.225 -0.644) 1.441 12.614 ( -0.606 -1.298 0.361) 1.477 12.614 ( -0.606 1.298 0.361) 1.477 12.742 ( -2.074 -0.777 -0.936) 2.405 12.742 ( -2.074 0.777 -0.936) 2.405 12.905 ( -0.213 -0.238 0.258) 0.411 12.905 ( -0.213 0.238 0.258) 0.411 13.110 ( 1.175 -1.480 0.304) 1.913 13.110 ( 1.175 1.480 0.304) 1.913 ======================= Grid point 77 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.86e-04 2.86e-04 2.86e-04 2.86e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 2.932 -2.487 2.216) 4.438 0.529 ( 2.932 2.487 2.216) 4.438 0.608 ( -0.092 -3.586 0.789) 3.673 0.608 ( -0.092 3.586 0.789) 3.673 0.670 ( -0.601 -0.385 2.269) 2.378 0.670 ( -0.601 0.385 2.269) 2.378 0.725 ( 1.119 -1.395 -1.249) 2.181 0.725 ( 1.119 1.395 -1.249) 2.181 0.824 ( -1.413 -0.971 -0.266) 1.735 0.824 ( -1.413 0.971 -0.266) 1.735 0.845 ( -3.013 -3.456 -2.089) 5.039 0.845 ( -3.013 3.456 -2.089) 5.039 0.934 ( -1.856 -2.261 0.075) 2.926 0.934 ( -1.856 2.261 0.075) 2.926 0.963 ( -0.969 -2.418 -1.318) 2.919 0.963 ( -0.969 2.418 -1.318) 2.919 1.026 ( -0.649 -1.354 -0.600) 1.616 1.026 ( -0.649 1.354 -0.600) 1.616 1.073 ( -0.246 -1.029 1.141) 1.555 1.073 ( -0.246 1.029 1.141) 1.555 1.095 ( -2.782 -0.150 -1.100) 2.995 1.095 ( -2.782 0.150 -1.100) 2.995 1.158 ( 1.088 -3.226 -0.336) 3.421 1.158 ( 1.088 3.226 -0.336) 3.421 1.165 ( 0.894 -2.029 0.043) 2.218 1.165 ( 0.894 2.029 0.043) 2.218 1.283 ( 1.959 -1.693 -0.198) 2.597 1.283 ( 1.959 1.693 -0.198) 2.597 1.325 ( 0.805 -0.787 0.399) 1.195 1.325 ( 0.805 0.787 0.399) 1.195 1.394 ( 0.241 -2.350 -0.903) 2.529 1.394 ( 0.241 2.350 -0.903) 2.529 1.447 ( 0.642 -1.509 1.473) 2.204 1.447 ( 0.642 1.509 1.473) 2.204 1.520 ( 2.537 -1.656 -0.871) 3.152 1.520 ( 2.537 1.656 -0.871) 3.152 1.536 ( 2.478 -1.892 0.744) 3.205 1.536 ( 2.478 1.892 0.744) 3.205 1.609 ( 0.152 -1.602 0.003) 1.609 1.609 ( 0.152 1.602 0.003) 1.609 1.689 ( -1.670 -1.999 -0.604) 2.674 1.689 ( -1.670 1.999 -0.604) 2.674 1.755 ( -2.408 -1.864 0.557) 3.096 1.755 ( -2.408 1.864 0.557) 3.096 1.932 ( -1.718 -1.143 -0.029) 2.064 1.932 ( -1.718 1.143 -0.029) 2.064 1.989 ( -0.630 -2.026 0.349) 2.150 1.989 ( -0.630 2.026 0.349) 2.150 2.763 ( 2.059 -0.915 0.351) 2.280 2.763 ( 2.059 0.915 0.351) 2.280 2.844 ( -2.986 -1.904 0.299) 3.554 2.844 ( -2.986 1.904 0.299) 3.554 2.943 ( -0.506 -1.708 -0.645) 1.895 2.943 ( -0.506 1.708 -0.645) 1.895 3.071 ( -2.791 -2.393 -0.136) 3.679 3.071 ( -2.791 2.393 -0.136) 3.679 3.253 ( 1.806 -3.318 -0.148) 3.781 3.253 ( 1.806 3.318 -0.148) 3.781 3.362 ( 0.452 -5.337 0.819) 5.418 3.362 ( 0.452 5.337 0.819) 5.418 3.550 ( -2.081 -2.071 0.314) 2.952 3.550 ( -2.081 2.071 0.314) 2.952 3.707 ( 4.924 -2.201 0.431) 5.410 3.707 ( 4.924 2.201 0.431) 5.410 3.820 ( 3.142 -1.666 -0.745) 3.633 3.820 ( 3.142 1.666 -0.745) 3.633 4.032 ( 3.706 -1.889 -0.788) 4.233 4.032 ( 3.706 1.889 -0.788) 4.233 4.146 ( -2.126 -0.423 0.647) 2.262 4.146 ( -2.126 0.423 0.647) 2.262 4.364 ( -0.469 -0.514 -0.020) 0.696 4.364 ( -0.469 0.514 -0.020) 0.696 4.502 ( 2.601 -2.575 -1.049) 3.807 4.502 ( 2.601 2.575 -1.049) 3.807 4.524 ( 1.515 -0.942 -0.599) 1.882 4.524 ( 1.515 0.942 -0.599) 1.882 4.632 ( 2.179 -1.139 0.736) 2.567 4.632 ( 2.179 1.139 0.736) 2.567 4.733 ( -0.813 -1.112 0.018) 1.377 4.733 ( -0.813 1.112 0.018) 1.377 5.104 ( -0.400 -1.497 -0.582) 1.655 5.104 ( -0.400 1.497 -0.582) 1.655 5.202 ( -2.574 -2.076 2.582) 4.195 5.202 ( -2.574 2.076 2.582) 4.195 5.281 ( -1.513 -2.837 -3.210) 4.543 5.281 ( -1.513 2.837 -3.210) 4.543 5.372 ( -1.007 -2.752 0.672) 3.006 5.372 ( -1.007 2.752 0.672) 3.006 5.457 ( -3.310 -1.318 -0.096) 3.564 5.457 ( -3.310 1.318 -0.096) 3.564 5.547 ( 1.310 -1.816 1.319) 2.599 5.547 ( 1.310 1.816 1.319) 2.599 10.896 ( -0.300 -0.449 -0.068) 0.545 10.896 ( -0.300 0.449 -0.068) 0.545 10.944 ( -0.239 -0.850 0.007) 0.883 10.944 ( -0.239 0.850 0.007) 0.883 12.313 ( 0.110 -0.736 1.040) 1.279 12.313 ( 0.110 0.736 1.040) 1.279 12.345 ( -0.082 -1.746 -0.966) 1.998 12.345 ( -0.082 1.746 -0.966) 1.998 12.596 ( -0.199 -1.407 -1.259) 1.898 12.596 ( -0.199 1.407 -1.259) 1.898 12.689 ( -3.054 -0.835 0.842) 3.276 12.689 ( -3.054 0.835 0.842) 3.276 12.902 ( -0.096 -0.277 -0.203) 0.357 12.902 ( -0.096 0.277 -0.203) 0.357 13.139 ( 1.161 -1.454 0.394) 1.902 13.139 ( 1.161 1.454 0.394) 1.902 =================== 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 3/11664 10.0 7.018 8.584 7.055 0.000 0.202 0.000 3/11664 20.0 2.390 2.851 2.252 0.000 0.024 0.000 3/11664 30.0 1.450 1.704 1.329 0.000 0.005 0.000 3/11664 40.0 1.039 1.213 0.941 0.000 0.002 0.000 3/11664 50.0 0.808 0.940 0.727 0.000 0.002 0.000 3/11664 60.0 0.661 0.768 0.592 0.000 0.002 0.000 3/11664 70.0 0.559 0.649 0.499 0.000 0.002 0.000 3/11664 80.0 0.485 0.563 0.432 0.000 0.002 0.000 3/11664 90.0 0.429 0.497 0.381 0.000 0.002 0.000 3/11664 100.0 0.384 0.445 0.342 0.000 0.002 0.000 3/11664 110.0 0.349 0.404 0.310 0.000 0.002 0.000 3/11664 120.0 0.319 0.370 0.283 0.000 0.002 0.000 3/11664 130.0 0.295 0.341 0.261 0.000 0.002 0.000 3/11664 140.0 0.274 0.317 0.243 0.000 0.002 0.000 3/11664 150.0 0.256 0.296 0.227 0.000 0.002 0.000 3/11664 160.0 0.240 0.277 0.213 0.000 0.002 0.000 3/11664 170.0 0.226 0.261 0.200 0.000 0.001 0.000 3/11664 180.0 0.214 0.247 0.190 0.000 0.001 0.000 3/11664 190.0 0.203 0.234 0.180 0.000 0.001 0.000 3/11664 200.0 0.193 0.223 0.171 0.000 0.001 0.000 3/11664 210.0 0.184 0.213 0.163 0.000 0.001 0.000 3/11664 220.0 0.176 0.203 0.156 0.000 0.001 0.000 3/11664 230.0 0.169 0.195 0.150 0.000 0.001 0.000 3/11664 240.0 0.162 0.187 0.144 0.000 0.001 0.000 3/11664 250.0 0.156 0.180 0.138 0.000 0.001 0.000 3/11664 260.0 0.150 0.173 0.133 0.000 0.001 0.000 3/11664 270.0 0.145 0.167 0.129 0.000 0.001 0.000 3/11664 280.0 0.140 0.161 0.124 0.000 0.001 0.000 3/11664 290.0 0.135 0.156 0.120 0.000 0.001 0.000 3/11664 300.0 0.131 0.151 0.116 0.000 0.001 0.000 3/11664 310.0 0.127 0.146 0.113 0.000 0.001 0.000 3/11664 320.0 0.123 0.142 0.109 0.000 0.001 0.000 3/11664 330.0 0.120 0.138 0.106 0.000 0.001 0.000 3/11664 340.0 0.116 0.134 0.103 0.000 0.001 0.000 3/11664 350.0 0.113 0.130 0.101 0.000 0.001 0.000 3/11664 360.0 0.110 0.127 0.098 0.000 0.001 0.000 3/11664 370.0 0.107 0.123 0.095 0.000 0.001 0.000 3/11664 380.0 0.105 0.120 0.093 0.000 0.001 0.000 3/11664 390.0 0.102 0.117 0.091 0.000 0.001 0.000 3/11664 400.0 0.100 0.115 0.089 0.000 0.001 0.000 3/11664 410.0 0.098 0.112 0.087 0.000 0.001 0.000 3/11664 420.0 0.095 0.109 0.085 0.000 0.001 0.000 3/11664 430.0 0.093 0.107 0.083 0.000 0.001 0.000 3/11664 440.0 0.091 0.105 0.081 0.000 0.001 0.000 3/11664 450.0 0.089 0.102 0.079 0.000 0.001 0.000 3/11664 460.0 0.087 0.100 0.078 0.000 0.001 0.000 3/11664 470.0 0.086 0.098 0.076 0.000 0.001 0.000 3/11664 480.0 0.084 0.096 0.075 0.000 0.001 0.000 3/11664 490.0 0.082 0.094 0.073 0.000 0.001 0.000 3/11664 500.0 0.081 0.092 0.072 0.000 0.001 0.000 3/11664 510.0 0.079 0.091 0.070 0.000 0.001 0.000 3/11664 520.0 0.078 0.089 0.069 0.000 0.001 0.000 3/11664 530.0 0.076 0.087 0.068 0.000 0.001 0.000 3/11664 540.0 0.075 0.086 0.067 0.000 0.001 0.000 3/11664 550.0 0.074 0.084 0.066 0.000 0.001 0.000 3/11664 560.0 0.073 0.083 0.064 0.000 0.001 0.000 3/11664 570.0 0.071 0.082 0.063 0.000 0.001 0.000 3/11664 580.0 0.070 0.080 0.062 0.000 0.001 0.000 3/11664 590.0 0.069 0.079 0.061 0.000 0.001 0.000 3/11664 600.0 0.068 0.078 0.060 0.000 0.001 0.000 3/11664 610.0 0.067 0.076 0.059 0.000 0.001 0.000 3/11664 620.0 0.066 0.075 0.059 0.000 0.001 0.000 3/11664 630.0 0.065 0.074 0.058 0.000 0.001 0.000 3/11664 640.0 0.064 0.073 0.057 0.000 0.001 0.000 3/11664 650.0 0.063 0.072 0.056 0.000 0.001 0.000 3/11664 660.0 0.062 0.071 0.055 0.000 0.001 0.000 3/11664 670.0 0.061 0.070 0.054 0.000 0.001 0.000 3/11664 680.0 0.060 0.069 0.054 0.000 0.001 0.000 3/11664 690.0 0.059 0.068 0.053 0.000 0.001 0.000 3/11664 700.0 0.059 0.067 0.052 0.000 0.001 0.000 3/11664 710.0 0.058 0.066 0.051 0.000 0.001 0.000 3/11664 720.0 0.057 0.065 0.051 0.000 0.001 0.000 3/11664 730.0 0.056 0.064 0.050 0.000 0.001 0.000 3/11664 740.0 0.056 0.063 0.049 0.000 0.001 0.000 3/11664 750.0 0.055 0.063 0.049 0.000 0.001 0.000 3/11664 760.0 0.054 0.062 0.048 0.000 0.001 0.000 3/11664 770.0 0.054 0.061 0.048 0.000 0.001 0.000 3/11664 780.0 0.053 0.060 0.047 0.000 0.001 0.000 3/11664 790.0 0.052 0.060 0.046 0.000 0.001 0.000 3/11664 800.0 0.052 0.059 0.046 0.000 0.001 0.000 3/11664 810.0 0.051 0.058 0.045 0.000 0.001 0.000 3/11664 820.0 0.050 0.057 0.045 0.000 0.001 0.000 3/11664 830.0 0.050 0.057 0.044 0.000 0.001 0.000 3/11664 840.0 0.049 0.056 0.044 0.000 0.001 0.000 3/11664 850.0 0.049 0.055 0.043 0.000 0.001 0.000 3/11664 860.0 0.048 0.055 0.043 0.000 0.001 0.000 3/11664 870.0 0.048 0.054 0.042 0.000 0.001 0.000 3/11664 880.0 0.047 0.054 0.042 0.000 0.001 0.000 3/11664 890.0 0.047 0.053 0.042 0.000 0.001 0.000 3/11664 900.0 0.046 0.052 0.041 0.000 0.001 0.000 3/11664 910.0 0.046 0.052 0.041 0.000 0.001 0.000 3/11664 920.0 0.045 0.051 0.040 0.000 0.001 0.000 3/11664 930.0 0.045 0.051 0.040 0.000 0.001 0.000 3/11664 940.0 0.044 0.050 0.039 0.000 0.001 0.000 3/11664 950.0 0.044 0.050 0.039 0.000 0.001 0.000 3/11664 960.0 0.043 0.049 0.039 0.000 0.001 0.000 3/11664 970.0 0.043 0.049 0.038 0.000 0.001 0.000 3/11664 980.0 0.043 0.048 0.038 0.000 0.001 0.000 3/11664 990.0 0.042 0.048 0.037 0.000 0.001 0.000 3/11664 1000.0 0.042 0.047 0.037 0.000 0.001 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:15:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|