----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:25:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.767723630584094 0.000000000000000 0.000000000000000 b 0.000000000000000 6.692764390000000 0.000000000000000 c -0.095922377128730 0.000000000000000 15.615746364241815 Atomic positions (fractional): *1 K 0.14340182198669 0.02840617989985 0.99375763144196 39.098 2 K 0.85659817801331 0.52840617989986 0.50624236855804 39.098 3 K 0.85659817801331 0.97159382010014 0.00624236855804 39.098 4 K 0.14340182198669 0.47159382010015 0.49375763144196 39.098 *5 K 0.65384031597696 0.45111280949518 0.02006452160361 39.098 6 K 0.34615968402304 0.95111280949517 0.47993547839639 39.098 7 K 0.34615968402304 0.54888719050483 0.97993547839639 39.098 8 K 0.65384031597696 0.04888719050482 0.52006452160361 39.098 *9 K 0.92200246343422 0.46584171567717 0.10765517355019 39.098 10 K 0.07799753656578 0.96584171567717 0.39234482644981 39.098 11 K 0.07799753656578 0.53415828432283 0.89234482644980 39.098 12 K 0.92200246343422 0.03415828432283 0.60765517355020 39.098 *13 K 0.44160512343996 0.06144367121468 0.90179546889121 39.098 14 K 0.55839487656004 0.56144367121468 0.59820453110879 39.098 15 K 0.55839487656004 0.93855632878532 0.09820453110879 39.098 16 K 0.44160512343996 0.43855632878532 0.40179546889121 39.098 *17 Ga 0.68463500892845 0.72525331756492 0.82711237312912 69.723 18 Ga 0.31536499107155 0.22525331756492 0.67288762687088 69.723 19 Ga 0.31536499107155 0.27474668243508 0.17288762687088 69.723 20 Ga 0.68463500892845 0.77474668243508 0.32711237312912 69.723 *21 Ga 0.09162830210530 0.21321749981692 0.73109833425052 69.723 22 Ga 0.90837169789470 0.71321749981692 0.76890166574948 69.723 23 Ga 0.90837169789470 0.78678250018308 0.26890166574947 69.723 24 Ga 0.09162830210530 0.28678250018308 0.23109833425053 69.723 *25 Ga 0.81739459210724 0.23997241099429 0.82011043388816 69.723 26 Ga 0.18260540789276 0.73997241099429 0.67988956611184 69.723 27 Ga 0.18260540789276 0.76002758900571 0.17988956611184 69.723 28 Ga 0.81739459210724 0.26002758900571 0.32011043388816 69.723 *29 Ga 0.59172068595345 0.24585054804447 0.75910456090429 69.723 30 Ga 0.40827931404655 0.74585054804447 0.74089543909571 69.723 31 Ga 0.40827931404655 0.75414945195553 0.24089543909571 69.723 32 Ga 0.59172068595345 0.25414945195553 0.25910456090429 69.723 *33 As 0.97034100158390 0.04019372306054 0.82317768030851 74.922 34 As 0.02965899841610 0.54019372306054 0.67682231969149 74.922 35 As 0.02965899841610 0.95980627693946 0.17682231969149 74.922 36 As 0.97034100158390 0.45980627693946 0.32317768030851 74.922 *37 As 0.83474529947344 0.55632071512627 0.89813735591282 74.922 38 As 0.16525470052656 0.05632071512627 0.60186264408718 74.922 39 As 0.16525470052656 0.44367928487373 0.10186264408718 74.922 40 As 0.83474529947344 0.94367928487373 0.39813735591282 74.922 *41 As 0.67132287941367 0.06662025672161 0.88182804918976 74.922 42 As 0.32867712058632 0.56662025672161 0.61817195081024 74.922 43 As 0.32867712058632 0.93337974327839 0.11817195081024 74.922 44 As 0.67132287941367 0.43337974327839 0.38182804918976 74.922 *45 As 0.74644956871941 0.16183779838236 0.17786268831806 74.922 46 As 0.25355043128059 0.66183779838236 0.32213731168194 74.922 47 As 0.25355043128059 0.83816220161764 0.82213731168194 74.922 48 As 0.74644956871941 0.33816220161764 0.67786268831806 74.922 *49 As 0.52514039368511 0.54747279211772 0.83381931375965 74.922 50 As 0.47485960631489 0.04747279211772 0.66618068624035 74.922 51 As 0.47485960631489 0.45252720788228 0.16618068624035 74.922 52 As 0.52514039368511 0.95252720788228 0.33381931375965 74.922 *53 As 0.75470138665068 0.79228414927898 0.18207170654070 74.922 54 As 0.24529861334932 0.29228414927898 0.31792829345930 74.922 55 As 0.24529861334932 0.20771585072102 0.81792829345930 74.922 56 As 0.75470138665068 0.70771585072102 0.68207170654070 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.767723630584094 0.000000000000000 0.000000000000000 b 0.000000000000000 6.692764390000000 0.000000000000000 c -0.095922377128730 0.000000000000000 15.615746364241815 Atomic positions (fractional): *1 K 0.14340182198669 0.02840617989985 0.99375763144196 39.098 > 1 2 K 0.85659817801331 0.52840617989986 0.50624236855804 39.098 > 2 3 K 0.85659817801331 0.97159382010014 0.00624236855804 39.098 > 3 4 K 0.14340182198669 0.47159382010015 0.49375763144196 39.098 > 4 *5 K 0.65384031597696 0.45111280949518 0.02006452160361 39.098 > 5 6 K 0.34615968402304 0.95111280949517 0.47993547839639 39.098 > 6 7 K 0.34615968402304 0.54888719050483 0.97993547839639 39.098 > 7 8 K 0.65384031597696 0.04888719050482 0.52006452160361 39.098 > 8 *9 K 0.92200246343422 0.46584171567717 0.10765517355019 39.098 > 9 10 K 0.07799753656578 0.96584171567717 0.39234482644981 39.098 > 10 11 K 0.07799753656578 0.53415828432283 0.89234482644980 39.098 > 11 12 K 0.92200246343422 0.03415828432283 0.60765517355020 39.098 > 12 *13 K 0.44160512343996 0.06144367121468 0.90179546889121 39.098 > 13 14 K 0.55839487656004 0.56144367121468 0.59820453110879 39.098 > 14 15 K 0.55839487656004 0.93855632878532 0.09820453110879 39.098 > 15 16 K 0.44160512343996 0.43855632878532 0.40179546889121 39.098 > 16 *17 Ga 0.68463500892845 0.72525331756492 0.82711237312912 69.723 > 17 18 Ga 0.31536499107155 0.22525331756492 0.67288762687088 69.723 > 18 19 Ga 0.31536499107155 0.27474668243508 0.17288762687088 69.723 > 19 20 Ga 0.68463500892845 0.77474668243508 0.32711237312912 69.723 > 20 *21 Ga 0.09162830210530 0.21321749981692 0.73109833425052 69.723 > 21 22 Ga 0.90837169789470 0.71321749981692 0.76890166574948 69.723 > 22 23 Ga 0.90837169789470 0.78678250018308 0.26890166574947 69.723 > 23 24 Ga 0.09162830210530 0.28678250018308 0.23109833425053 69.723 > 24 *25 Ga 0.81739459210724 0.23997241099429 0.82011043388816 69.723 > 25 26 Ga 0.18260540789276 0.73997241099429 0.67988956611184 69.723 > 26 27 Ga 0.18260540789276 0.76002758900571 0.17988956611184 69.723 > 27 28 Ga 0.81739459210724 0.26002758900571 0.32011043388816 69.723 > 28 *29 Ga 0.59172068595345 0.24585054804447 0.75910456090429 69.723 > 29 30 Ga 0.40827931404655 0.74585054804447 0.74089543909571 69.723 > 30 31 Ga 0.40827931404655 0.75414945195553 0.24089543909571 69.723 > 31 32 Ga 0.59172068595345 0.25414945195553 0.25910456090429 69.723 > 32 *33 As 0.97034100158390 0.04019372306054 0.82317768030851 74.922 > 33 34 As 0.02965899841610 0.54019372306054 0.67682231969149 74.922 > 34 35 As 0.02965899841610 0.95980627693946 0.17682231969149 74.922 > 35 36 As 0.97034100158390 0.45980627693946 0.32317768030851 74.922 > 36 *37 As 0.83474529947344 0.55632071512627 0.89813735591282 74.922 > 37 38 As 0.16525470052656 0.05632071512627 0.60186264408718 74.922 > 38 39 As 0.16525470052656 0.44367928487373 0.10186264408718 74.922 > 39 40 As 0.83474529947344 0.94367928487373 0.39813735591282 74.922 > 40 *41 As 0.67132287941367 0.06662025672161 0.88182804918976 74.922 > 41 42 As 0.32867712058632 0.56662025672161 0.61817195081024 74.922 > 42 43 As 0.32867712058632 0.93337974327839 0.11817195081024 74.922 > 43 44 As 0.67132287941367 0.43337974327839 0.38182804918976 74.922 > 44 *45 As 0.74644956871941 0.16183779838236 0.17786268831806 74.922 > 45 46 As 0.25355043128059 0.66183779838236 0.32213731168194 74.922 > 46 47 As 0.25355043128059 0.83816220161764 0.82213731168194 74.922 > 47 48 As 0.74644956871941 0.33816220161764 0.67786268831806 74.922 > 48 *49 As 0.52514039368511 0.54747279211772 0.83381931375965 74.922 > 49 50 As 0.47485960631489 0.04747279211772 0.66618068624035 74.922 > 50 51 As 0.47485960631489 0.45252720788228 0.16618068624035 74.922 > 51 52 As 0.52514039368511 0.95252720788228 0.33381931375965 74.922 > 52 *53 As 0.75470138665068 0.79228414927898 0.18207170654070 74.922 > 53 54 As 0.24529861334932 0.29228414927898 0.31792829345930 74.922 > 54 55 As 0.24529861334932 0.20771585072102 0.81792829345930 74.922 > 55 56 As 0.75470138665068 0.70771585072102 0.68207170654070 74.922 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.767723630584094 0.000000000000000 0.000000000000000 b 0.000000000000000 13.385528780000000 0.000000000000000 c -0.095922377128730 0.000000000000000 15.615746364241815 Atomic positions (fractional): *1 K 0.14340182198669 0.01420308994993 0.99375763144196 39.098 > 1 2 K 0.14340182198669 0.51420308994993 0.99375763144196 39.098 > 1 3 K 0.85659817801331 0.26420308994993 0.50624236855804 39.098 > 2 4 K 0.85659817801331 0.76420308994993 0.50624236855804 39.098 > 2 5 K 0.85659817801331 0.48579691005007 0.00624236855804 39.098 > 3 6 K 0.85659817801331 0.98579691005007 0.00624236855804 39.098 > 3 7 K 0.14340182198669 0.23579691005007 0.49375763144196 39.098 > 4 8 K 0.14340182198669 0.73579691005007 0.49375763144196 39.098 > 4 *9 K 0.65384031597696 0.22555640474759 0.02006452160361 39.098 > 5 10 K 0.65384031597696 0.72555640474759 0.02006452160361 39.098 > 5 11 K 0.34615968402304 0.47555640474759 0.47993547839639 39.098 > 6 12 K 0.34615968402304 0.97555640474759 0.47993547839639 39.098 > 6 13 K 0.34615968402304 0.27444359525241 0.97993547839639 39.098 > 7 14 K 0.34615968402304 0.77444359525241 0.97993547839639 39.098 > 7 15 K 0.65384031597696 0.02444359525241 0.52006452160361 39.098 > 8 16 K 0.65384031597696 0.52444359525241 0.52006452160361 39.098 > 8 *17 K 0.92200246343422 0.23292085783859 0.10765517355019 39.098 > 9 18 K 0.92200246343422 0.73292085783859 0.10765517355019 39.098 > 9 19 K 0.07799753656578 0.48292085783859 0.39234482644981 39.098 > 10 20 K 0.07799753656578 0.98292085783859 0.39234482644981 39.098 > 10 21 K 0.07799753656578 0.26707914216141 0.89234482644980 39.098 > 11 22 K 0.07799753656578 0.76707914216141 0.89234482644980 39.098 > 11 23 K 0.92200246343422 0.01707914216141 0.60765517355020 39.098 > 12 24 K 0.92200246343422 0.51707914216141 0.60765517355020 39.098 > 12 *25 K 0.44160512343996 0.03072183560734 0.90179546889121 39.098 > 13 26 K 0.44160512343996 0.53072183560734 0.90179546889121 39.098 > 13 27 K 0.55839487656004 0.28072183560734 0.59820453110879 39.098 > 14 28 K 0.55839487656004 0.78072183560734 0.59820453110879 39.098 > 14 29 K 0.55839487656004 0.46927816439266 0.09820453110879 39.098 > 15 30 K 0.55839487656004 0.96927816439266 0.09820453110879 39.098 > 15 31 K 0.44160512343996 0.21927816439266 0.40179546889121 39.098 > 16 32 K 0.44160512343996 0.71927816439266 0.40179546889121 39.098 > 16 *33 Ga 0.68463500892845 0.36262665878246 0.82711237312912 69.723 > 17 34 Ga 0.68463500892845 0.86262665878246 0.82711237312912 69.723 > 17 35 Ga 0.31536499107155 0.11262665878246 0.67288762687088 69.723 > 18 36 Ga 0.31536499107155 0.61262665878246 0.67288762687088 69.723 > 18 37 Ga 0.31536499107155 0.13737334121754 0.17288762687088 69.723 > 19 38 Ga 0.31536499107155 0.63737334121754 0.17288762687088 69.723 > 19 39 Ga 0.68463500892845 0.38737334121754 0.32711237312912 69.723 > 20 40 Ga 0.68463500892845 0.88737334121754 0.32711237312912 69.723 > 20 *41 Ga 0.09162830210530 0.10660874990846 0.73109833425052 69.723 > 21 42 Ga 0.09162830210530 0.60660874990846 0.73109833425052 69.723 > 21 43 Ga 0.90837169789470 0.35660874990846 0.76890166574948 69.723 > 22 44 Ga 0.90837169789470 0.85660874990846 0.76890166574948 69.723 > 22 45 Ga 0.90837169789470 0.39339125009154 0.26890166574947 69.723 > 23 46 Ga 0.90837169789470 0.89339125009154 0.26890166574947 69.723 > 23 47 Ga 0.09162830210530 0.14339125009154 0.23109833425053 69.723 > 24 48 Ga 0.09162830210530 0.64339125009154 0.23109833425053 69.723 > 24 *49 Ga 0.81739459210724 0.11998620549714 0.82011043388816 69.723 > 25 50 Ga 0.81739459210724 0.61998620549714 0.82011043388816 69.723 > 25 51 Ga 0.18260540789276 0.36998620549714 0.67988956611184 69.723 > 26 52 Ga 0.18260540789276 0.86998620549714 0.67988956611184 69.723 > 26 53 Ga 0.18260540789276 0.38001379450286 0.17988956611184 69.723 > 27 54 Ga 0.18260540789276 0.88001379450286 0.17988956611184 69.723 > 27 55 Ga 0.81739459210724 0.13001379450286 0.32011043388816 69.723 > 28 56 Ga 0.81739459210724 0.63001379450286 0.32011043388816 69.723 > 28 *57 Ga 0.59172068595345 0.12292527402224 0.75910456090429 69.723 > 29 58 Ga 0.59172068595345 0.62292527402223 0.75910456090429 69.723 > 29 59 Ga 0.40827931404655 0.37292527402224 0.74089543909571 69.723 > 30 60 Ga 0.40827931404655 0.87292527402224 0.74089543909571 69.723 > 30 61 Ga 0.40827931404655 0.37707472597776 0.24089543909571 69.723 > 31 62 Ga 0.40827931404655 0.87707472597776 0.24089543909571 69.723 > 31 63 Ga 0.59172068595345 0.12707472597777 0.25910456090429 69.723 > 32 64 Ga 0.59172068595345 0.62707472597777 0.25910456090429 69.723 > 32 *65 As 0.97034100158390 0.02009686153027 0.82317768030851 74.922 > 33 66 As 0.97034100158390 0.52009686153027 0.82317768030851 74.922 > 33 67 As 0.02965899841610 0.27009686153027 0.67682231969149 74.922 > 34 68 As 0.02965899841610 0.77009686153027 0.67682231969149 74.922 > 34 69 As 0.02965899841610 0.47990313846973 0.17682231969149 74.922 > 35 70 As 0.02965899841610 0.97990313846973 0.17682231969149 74.922 > 35 71 As 0.97034100158390 0.22990313846973 0.32317768030851 74.922 > 36 72 As 0.97034100158390 0.72990313846973 0.32317768030851 74.922 > 36 *73 As 0.83474529947344 0.27816035756314 0.89813735591282 74.922 > 37 74 As 0.83474529947344 0.77816035756314 0.89813735591282 74.922 > 37 75 As 0.16525470052656 0.02816035756314 0.60186264408718 74.922 > 38 76 As 0.16525470052656 0.52816035756314 0.60186264408718 74.922 > 38 77 As 0.16525470052656 0.22183964243686 0.10186264408718 74.922 > 39 78 As 0.16525470052656 0.72183964243686 0.10186264408718 74.922 > 39 79 As 0.83474529947344 0.47183964243686 0.39813735591282 74.922 > 40 80 As 0.83474529947344 0.97183964243686 0.39813735591282 74.922 > 40 *81 As 0.67132287941367 0.03331012836081 0.88182804918976 74.922 > 41 82 As 0.67132287941367 0.53331012836081 0.88182804918976 74.922 > 41 83 As 0.32867712058632 0.28331012836081 0.61817195081024 74.922 > 42 84 As 0.32867712058632 0.78331012836081 0.61817195081024 74.922 > 42 85 As 0.32867712058632 0.46668987163919 0.11817195081024 74.922 > 43 86 As 0.32867712058632 0.96668987163919 0.11817195081024 74.922 > 43 87 As 0.67132287941367 0.21668987163919 0.38182804918976 74.922 > 44 88 As 0.67132287941367 0.71668987163919 0.38182804918976 74.922 > 44 *89 As 0.74644956871941 0.08091889919118 0.17786268831806 74.922 > 45 90 As 0.74644956871941 0.58091889919118 0.17786268831806 74.922 > 45 91 As 0.25355043128059 0.33091889919118 0.32213731168194 74.922 > 46 92 As 0.25355043128059 0.83091889919118 0.32213731168194 74.922 > 46 93 As 0.25355043128059 0.41908110080882 0.82213731168194 74.922 > 47 94 As 0.25355043128059 0.91908110080882 0.82213731168194 74.922 > 47 95 As 0.74644956871941 0.16908110080882 0.67786268831806 74.922 > 48 96 As 0.74644956871941 0.66908110080882 0.67786268831806 74.922 > 48 *97 As 0.52514039368511 0.27373639605886 0.83381931375965 74.922 > 49 98 As 0.52514039368511 0.77373639605886 0.83381931375965 74.922 > 49 99 As 0.47485960631489 0.02373639605886 0.66618068624035 74.922 > 50 100 As 0.47485960631489 0.52373639605886 0.66618068624035 74.922 > 50 101 As 0.47485960631489 0.22626360394114 0.16618068624035 74.922 > 51 102 As 0.47485960631489 0.72626360394114 0.16618068624035 74.922 > 51 103 As 0.52514039368511 0.47626360394114 0.33381931375965 74.922 > 52 104 As 0.52514039368511 0.97626360394114 0.33381931375965 74.922 > 52 *105 As 0.75470138665068 0.39614207463949 0.18207170654070 74.922 > 53 106 As 0.75470138665068 0.89614207463949 0.18207170654070 74.922 > 53 107 As 0.24529861334932 0.14614207463949 0.31792829345930 74.922 > 54 108 As 0.24529861334932 0.64614207463949 0.31792829345930 74.922 > 54 109 As 0.24529861334932 0.10385792536051 0.81792829345930 74.922 > 55 110 As 0.24529861334932 0.60385792536051 0.81792829345930 74.922 > 55 111 As 0.75470138665068 0.35385792536051 0.68207170654070 74.922 > 56 112 As 0.75470138665068 0.85385792536051 0.68207170654070 74.922 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.0504721 0.0000000 0.1518320 0.0000000 13.6875043 0.0000000 0.1479231 0.0000000 8.0989472 -------------------------- Born effective charges -------------------------- 1 K 0.8836892 -0.0358409 0.1152581 -0.0637458 0.8440706 0.0203217 0.1757400 0.0370514 2.0105639 2 K 0.8836892 0.0358409 0.1152581 0.0637458 0.8440706 -0.0203217 0.1757400 -0.0370514 2.0105639 3 K 0.8836892 -0.0358409 0.1152581 -0.0637458 0.8440706 0.0203217 0.1757400 0.0370514 2.0105639 4 K 0.8836892 0.0358409 0.1152581 0.0637458 0.8440706 -0.0203217 0.1757400 -0.0370514 2.0105639 5 K 0.8759777 0.0343001 -0.1149411 -0.0063824 0.9281459 -0.0323738 -0.1996944 -0.0050341 2.0578890 6 K 0.8759777 -0.0343001 -0.1149411 0.0063824 0.9281459 0.0323738 -0.1996944 0.0050341 2.0578890 7 K 0.8759777 0.0343001 -0.1149411 -0.0063824 0.9281459 -0.0323738 -0.1996944 -0.0050341 2.0578890 8 K 0.8759777 -0.0343001 -0.1149411 0.0063824 0.9281459 0.0323738 -0.1996944 0.0050341 2.0578890 9 K 1.2394617 0.0349957 0.0934240 -0.0663905 1.3028032 0.0305926 0.1538855 0.0041025 1.3025534 10 K 1.2394617 -0.0349957 0.0934240 0.0663905 1.3028032 -0.0305926 0.1538855 -0.0041025 1.3025534 11 K 1.2394617 0.0349957 0.0934240 -0.0663905 1.3028032 0.0305926 0.1538855 0.0041025 1.3025534 12 K 1.2394617 -0.0349957 0.0934240 0.0663905 1.3028032 -0.0305926 0.1538855 -0.0041025 1.3025534 13 K 1.1191779 0.0579473 -0.1571978 0.1690560 1.1466776 0.0153026 -0.1288304 0.0447142 1.3645666 14 K 1.1191779 -0.0579473 -0.1571978 -0.1690560 1.1466776 -0.0153026 -0.1288304 -0.0447142 1.3645666 15 K 1.1191779 0.0579473 -0.1571978 0.1690560 1.1466776 0.0153026 -0.1288304 0.0447142 1.3645666 16 K 1.1191779 -0.0579473 -0.1571978 -0.1690560 1.1466776 -0.0153026 -0.1288304 -0.0447142 1.3645666 17 Ga 2.5820874 0.1233320 -0.2375314 -0.5079403 2.2562998 0.7149973 0.1114729 0.0950535 0.6470309 18 Ga 2.5820874 -0.1233320 -0.2375314 0.5079403 2.2562998 -0.7149973 0.1114729 -0.0950535 0.6470309 19 Ga 2.5820874 0.1233320 -0.2375314 -0.5079403 2.2562998 0.7149973 0.1114729 0.0950535 0.6470309 20 Ga 2.5820874 -0.1233320 -0.2375314 0.5079403 2.2562998 -0.7149973 0.1114729 -0.0950535 0.6470309 21 Ga 2.5269386 0.0611235 -0.8665017 -0.6977060 2.1578684 -0.9742337 -0.2985796 -0.1196643 0.6314846 22 Ga 2.5269386 -0.0611235 -0.8665017 0.6977060 2.1578684 0.9742337 -0.2985796 0.1196643 0.6314846 23 Ga 2.5269386 0.0611235 -0.8665017 -0.6977060 2.1578684 -0.9742337 -0.2985796 -0.1196643 0.6314846 24 Ga 2.5269386 -0.0611235 -0.8665017 0.6977060 2.1578684 0.9742337 -0.2985796 0.1196643 0.6314846 25 Ga 2.5967160 -0.3186311 0.1142404 -0.0857726 2.1719587 -0.1256866 -0.0855951 -0.0820549 0.5048248 26 Ga 2.5967160 0.3186311 0.1142404 0.0857726 2.1719587 0.1256866 -0.0855951 0.0820549 0.5048248 27 Ga 2.5967160 -0.3186311 0.1142404 -0.0857726 2.1719587 -0.1256866 -0.0855951 -0.0820549 0.5048248 28 Ga 2.5967160 0.3186311 0.1142404 0.0857726 2.1719587 0.1256866 -0.0855951 0.0820549 0.5048248 29 Ga 2.5514965 0.2306455 0.7386000 -0.0009437 2.2364069 0.3735444 0.3641308 0.0518863 0.6016773 30 Ga 2.5514965 -0.2306455 0.7386000 0.0009437 2.2364069 -0.3735444 0.3641308 -0.0518863 0.6016773 31 Ga 2.5514965 0.2306455 0.7386000 -0.0009437 2.2364069 0.3735444 0.3641308 0.0518863 0.6016773 32 Ga 2.5514965 -0.2306455 0.7386000 0.0009437 2.2364069 -0.3735444 0.3641308 -0.0518863 0.6016773 33 As -2.5697260 0.0883154 0.1117770 -0.2066383 -2.8491544 -0.0617735 0.0932174 -0.0364134 -1.1416594 34 As -2.5697260 -0.0883154 0.1117770 0.2066383 -2.8491544 0.0617735 0.0932174 0.0364134 -1.1416594 35 As -2.5697260 0.0883154 0.1117770 -0.2066383 -2.8491544 -0.0617735 0.0932174 -0.0364134 -1.1416594 36 As -2.5697260 -0.0883154 0.1117770 0.2066383 -2.8491544 0.0617735 0.0932174 0.0364134 -1.1416594 37 As -2.7291488 -0.0891165 -0.0082552 0.3337122 -2.4330500 -0.0588814 -0.2789290 0.0904332 -1.9094080 38 As -2.7291488 0.0891165 -0.0082552 -0.3337122 -2.4330500 0.0588814 -0.2789290 -0.0904332 -1.9094080 39 As -2.7291488 -0.0891165 -0.0082552 0.3337122 -2.4330500 -0.0588814 -0.2789290 0.0904332 -1.9094080 40 As -2.7291488 0.0891165 -0.0082552 -0.3337122 -2.4330500 0.0588814 -0.2789290 -0.0904332 -1.9094080 41 As -2.6190680 0.1202925 0.1202227 -0.1993672 -2.7399457 0.4262603 0.0807612 0.1721604 -1.6040838 42 As -2.6190680 -0.1202925 0.1202227 0.1993672 -2.7399457 -0.4262603 0.0807612 -0.1721604 -1.6040838 43 As -2.6190680 0.1202925 0.1202227 -0.1993672 -2.7399457 0.4262603 0.0807612 0.1721604 -1.6040838 44 As -2.6190680 -0.1202925 0.1202227 0.1993672 -2.7399457 -0.4262603 0.0807612 -0.1721604 -1.6040838 45 As -1.6247169 -0.1261664 0.2126401 -0.0145652 -1.2825522 -0.0594081 0.0112512 0.0383094 -1.4409667 46 As -1.6247169 0.1261664 0.2126401 0.0145652 -1.2825522 0.0594081 0.0112512 -0.0383094 -1.4409667 47 As -1.6247169 -0.1261664 0.2126401 -0.0145652 -1.2825522 -0.0594081 0.0112512 0.0383094 -1.4409667 48 As -1.6247169 0.1261664 0.2126401 0.0145652 -1.2825522 0.0594081 0.0112512 -0.0383094 -1.4409667 49 As -2.7370590 0.0571383 -0.0362246 0.5755610 -2.5206170 -0.1755333 -0.0685052 -0.0748767 -1.3395321 50 As -2.7370590 -0.0571383 -0.0362246 -0.5755610 -2.5206170 0.1755333 -0.0685052 0.0748767 -1.3395321 51 As -2.7370590 0.0571383 -0.0362246 0.5755610 -2.5206170 -0.1755333 -0.0685052 -0.0748767 -1.3395321 52 As -2.7370590 -0.0571383 -0.0362246 -0.5755610 -2.5206170 0.1755333 -0.0685052 0.0748767 -1.3395321 53 As -2.0958263 -0.0791982 -0.0855103 0.1129920 -1.2189118 0.1613886 0.0696747 -0.2055543 -1.6849403 54 As -2.0958263 0.0791982 -0.0855103 -0.1129920 -1.2189118 -0.1613886 0.0696747 0.2055543 -1.6849403 55 As -2.0958263 -0.0791982 -0.0855103 0.1129920 -1.2189118 0.1613886 0.0696747 -0.2055543 -1.6849403 56 As -2.0958263 0.0791982 -0.0855103 -0.1129920 -1.2189118 -0.1613886 0.0696747 0.2055543 -1.6849403 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 1.907 Solver_block: 200 / 1680 - Time: 1.636 Solver_block: 300 / 1680 - Time: 1.640 Solver_block: 400 / 1680 - Time: 1.640 Solver_block: 500 / 1680 - Time: 1.642 Solver_block: 600 / 1680 - Time: 1.635 Solver_block: 700 / 1680 - Time: 1.639 Solver_block: 800 / 1680 - Time: 1.643 Solver_block: 900 / 1680 - Time: 1.636 Solver_block: 1000 / 1680 - Time: 1.643 Solver_block: 1100 / 1680 - Time: 1.636 Solver_block: 1200 / 1680 - Time: 1.637 Solver_block: 1300 / 1680 - Time: 1.635 Solver_block: 1400 / 1680 - Time: 1.633 Solver_block: 1500 / 1680 - Time: 1.633 Solver_block: 1600 / 1680 - Time: 1.635 Solver_block: 1680 / 1680 - Time: 1.343 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 28.628 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:27:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:27:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.767723630584094 0.000000000000000 0.000000000000000 b 0.000000000000000 6.692764390000000 0.000000000000000 c -0.095922377128730 0.000000000000000 15.615746364241815 Atomic positions (fractional): 1 K 0.14340182198669 0.02840617989985 0.99375763144196 39.098 2 K 0.85659817801331 0.52840617989986 0.50624236855804 39.098 3 K 0.85659817801331 0.97159382010014 0.00624236855804 39.098 4 K 0.14340182198669 0.47159382010015 0.49375763144196 39.098 5 K 0.65384031597696 0.45111280949518 0.02006452160361 39.098 6 K 0.34615968402304 0.95111280949517 0.47993547839639 39.098 7 K 0.34615968402304 0.54888719050483 0.97993547839639 39.098 8 K 0.65384031597696 0.04888719050482 0.52006452160361 39.098 9 K 0.92200246343422 0.46584171567717 0.10765517355019 39.098 10 K 0.07799753656578 0.96584171567717 0.39234482644981 39.098 11 K 0.07799753656578 0.53415828432283 0.89234482644980 39.098 12 K 0.92200246343422 0.03415828432283 0.60765517355020 39.098 13 K 0.44160512343996 0.06144367121468 0.90179546889121 39.098 14 K 0.55839487656004 0.56144367121468 0.59820453110879 39.098 15 K 0.55839487656004 0.93855632878532 0.09820453110879 39.098 16 K 0.44160512343996 0.43855632878532 0.40179546889121 39.098 17 Ga 0.68463500892845 0.72525331756492 0.82711237312912 69.723 18 Ga 0.31536499107155 0.22525331756492 0.67288762687088 69.723 19 Ga 0.31536499107155 0.27474668243508 0.17288762687088 69.723 20 Ga 0.68463500892845 0.77474668243508 0.32711237312912 69.723 21 Ga 0.09162830210530 0.21321749981692 0.73109833425052 69.723 22 Ga 0.90837169789470 0.71321749981692 0.76890166574948 69.723 23 Ga 0.90837169789470 0.78678250018308 0.26890166574947 69.723 24 Ga 0.09162830210530 0.28678250018308 0.23109833425053 69.723 25 Ga 0.81739459210724 0.23997241099429 0.82011043388816 69.723 26 Ga 0.18260540789276 0.73997241099429 0.67988956611184 69.723 27 Ga 0.18260540789276 0.76002758900571 0.17988956611184 69.723 28 Ga 0.81739459210724 0.26002758900571 0.32011043388816 69.723 29 Ga 0.59172068595345 0.24585054804447 0.75910456090429 69.723 30 Ga 0.40827931404655 0.74585054804447 0.74089543909571 69.723 31 Ga 0.40827931404655 0.75414945195553 0.24089543909571 69.723 32 Ga 0.59172068595345 0.25414945195553 0.25910456090429 69.723 33 As 0.97034100158390 0.04019372306054 0.82317768030851 74.922 34 As 0.02965899841610 0.54019372306054 0.67682231969149 74.922 35 As 0.02965899841610 0.95980627693946 0.17682231969149 74.922 36 As 0.97034100158390 0.45980627693946 0.32317768030851 74.922 37 As 0.83474529947344 0.55632071512627 0.89813735591282 74.922 38 As 0.16525470052656 0.05632071512627 0.60186264408718 74.922 39 As 0.16525470052656 0.44367928487373 0.10186264408718 74.922 40 As 0.83474529947344 0.94367928487373 0.39813735591282 74.922 41 As 0.67132287941367 0.06662025672161 0.88182804918976 74.922 42 As 0.32867712058632 0.56662025672161 0.61817195081024 74.922 43 As 0.32867712058632 0.93337974327839 0.11817195081024 74.922 44 As 0.67132287941367 0.43337974327839 0.38182804918976 74.922 45 As 0.74644956871941 0.16183779838236 0.17786268831806 74.922 46 As 0.25355043128059 0.66183779838236 0.32213731168194 74.922 47 As 0.25355043128059 0.83816220161764 0.82213731168194 74.922 48 As 0.74644956871941 0.33816220161764 0.67786268831806 74.922 49 As 0.52514039368511 0.54747279211772 0.83381931375965 74.922 50 As 0.47485960631489 0.04747279211772 0.66618068624035 74.922 51 As 0.47485960631489 0.45252720788228 0.16618068624035 74.922 52 As 0.52514039368511 0.95252720788228 0.33381931375965 74.922 53 As 0.75470138665068 0.79228414927898 0.18207170654070 74.922 54 As 0.24529861334932 0.29228414927898 0.31792829345930 74.922 55 As 0.24529861334932 0.20771585072102 0.81792829345930 74.922 56 As 0.75470138665068 0.70771585072102 0.68207170654070 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.767723630584094 0.000000000000000 0.000000000000000 b 0.000000000000000 13.385528780000000 0.000000000000000 c -0.095922377128730 0.000000000000000 15.615746364241815 Atomic positions (fractional): 1 K 0.14340182198669 0.01420308994993 0.99375763144196 39.098 > 1 2 K 0.14340182198669 0.51420308994993 0.99375763144196 39.098 > 1 3 K 0.85659817801331 0.26420308994993 0.50624236855804 39.098 > 3 4 K 0.85659817801331 0.76420308994993 0.50624236855804 39.098 > 3 5 K 0.85659817801331 0.48579691005007 0.00624236855804 39.098 > 5 6 K 0.85659817801331 0.98579691005007 0.00624236855804 39.098 > 5 7 K 0.14340182198669 0.23579691005007 0.49375763144196 39.098 > 7 8 K 0.14340182198669 0.73579691005007 0.49375763144196 39.098 > 7 9 K 0.65384031597696 0.22555640474759 0.02006452160361 39.098 > 9 10 K 0.65384031597696 0.72555640474759 0.02006452160361 39.098 > 9 11 K 0.34615968402304 0.47555640474759 0.47993547839639 39.098 > 11 12 K 0.34615968402304 0.97555640474759 0.47993547839639 39.098 > 11 13 K 0.34615968402304 0.27444359525241 0.97993547839639 39.098 > 13 14 K 0.34615968402304 0.77444359525241 0.97993547839639 39.098 > 13 15 K 0.65384031597696 0.02444359525241 0.52006452160361 39.098 > 15 16 K 0.65384031597696 0.52444359525241 0.52006452160361 39.098 > 15 17 K 0.92200246343422 0.23292085783859 0.10765517355019 39.098 > 17 18 K 0.92200246343422 0.73292085783859 0.10765517355019 39.098 > 17 19 K 0.07799753656578 0.48292085783859 0.39234482644981 39.098 > 19 20 K 0.07799753656578 0.98292085783859 0.39234482644981 39.098 > 19 21 K 0.07799753656578 0.26707914216141 0.89234482644980 39.098 > 21 22 K 0.07799753656578 0.76707914216141 0.89234482644980 39.098 > 21 23 K 0.92200246343422 0.01707914216141 0.60765517355020 39.098 > 23 24 K 0.92200246343422 0.51707914216141 0.60765517355020 39.098 > 23 25 K 0.44160512343996 0.03072183560734 0.90179546889121 39.098 > 25 26 K 0.44160512343996 0.53072183560734 0.90179546889121 39.098 > 25 27 K 0.55839487656004 0.28072183560734 0.59820453110879 39.098 > 27 28 K 0.55839487656004 0.78072183560734 0.59820453110879 39.098 > 27 29 K 0.55839487656004 0.46927816439266 0.09820453110879 39.098 > 29 30 K 0.55839487656004 0.96927816439266 0.09820453110879 39.098 > 29 31 K 0.44160512343996 0.21927816439266 0.40179546889121 39.098 > 31 32 K 0.44160512343996 0.71927816439266 0.40179546889121 39.098 > 31 33 Ga 0.68463500892845 0.36262665878246 0.82711237312912 69.723 > 33 34 Ga 0.68463500892845 0.86262665878246 0.82711237312912 69.723 > 33 35 Ga 0.31536499107155 0.11262665878246 0.67288762687088 69.723 > 35 36 Ga 0.31536499107155 0.61262665878246 0.67288762687088 69.723 > 35 37 Ga 0.31536499107155 0.13737334121754 0.17288762687088 69.723 > 37 38 Ga 0.31536499107155 0.63737334121754 0.17288762687088 69.723 > 37 39 Ga 0.68463500892845 0.38737334121754 0.32711237312912 69.723 > 39 40 Ga 0.68463500892845 0.88737334121754 0.32711237312912 69.723 > 39 41 Ga 0.09162830210530 0.10660874990846 0.73109833425052 69.723 > 41 42 Ga 0.09162830210530 0.60660874990846 0.73109833425052 69.723 > 41 43 Ga 0.90837169789470 0.35660874990846 0.76890166574948 69.723 > 43 44 Ga 0.90837169789470 0.85660874990846 0.76890166574948 69.723 > 43 45 Ga 0.90837169789470 0.39339125009154 0.26890166574947 69.723 > 45 46 Ga 0.90837169789470 0.89339125009154 0.26890166574947 69.723 > 45 47 Ga 0.09162830210530 0.14339125009154 0.23109833425053 69.723 > 47 48 Ga 0.09162830210530 0.64339125009154 0.23109833425053 69.723 > 47 49 Ga 0.81739459210724 0.11998620549714 0.82011043388816 69.723 > 49 50 Ga 0.81739459210724 0.61998620549714 0.82011043388816 69.723 > 49 51 Ga 0.18260540789276 0.36998620549714 0.67988956611184 69.723 > 51 52 Ga 0.18260540789276 0.86998620549714 0.67988956611184 69.723 > 51 53 Ga 0.18260540789276 0.38001379450286 0.17988956611184 69.723 > 53 54 Ga 0.18260540789276 0.88001379450286 0.17988956611184 69.723 > 53 55 Ga 0.81739459210724 0.13001379450286 0.32011043388816 69.723 > 55 56 Ga 0.81739459210724 0.63001379450286 0.32011043388816 69.723 > 55 57 Ga 0.59172068595345 0.12292527402224 0.75910456090429 69.723 > 57 58 Ga 0.59172068595345 0.62292527402223 0.75910456090429 69.723 > 57 59 Ga 0.40827931404655 0.37292527402224 0.74089543909571 69.723 > 59 60 Ga 0.40827931404655 0.87292527402224 0.74089543909571 69.723 > 59 61 Ga 0.40827931404655 0.37707472597776 0.24089543909571 69.723 > 61 62 Ga 0.40827931404655 0.87707472597776 0.24089543909571 69.723 > 61 63 Ga 0.59172068595345 0.12707472597777 0.25910456090429 69.723 > 63 64 Ga 0.59172068595345 0.62707472597777 0.25910456090429 69.723 > 63 65 As 0.97034100158390 0.02009686153027 0.82317768030851 74.922 > 65 66 As 0.97034100158390 0.52009686153027 0.82317768030851 74.922 > 65 67 As 0.02965899841610 0.27009686153027 0.67682231969149 74.922 > 67 68 As 0.02965899841610 0.77009686153027 0.67682231969149 74.922 > 67 69 As 0.02965899841610 0.47990313846973 0.17682231969149 74.922 > 69 70 As 0.02965899841610 0.97990313846973 0.17682231969149 74.922 > 69 71 As 0.97034100158390 0.22990313846973 0.32317768030851 74.922 > 71 72 As 0.97034100158390 0.72990313846973 0.32317768030851 74.922 > 71 73 As 0.83474529947344 0.27816035756314 0.89813735591282 74.922 > 73 74 As 0.83474529947344 0.77816035756314 0.89813735591282 74.922 > 73 75 As 0.16525470052656 0.02816035756314 0.60186264408718 74.922 > 75 76 As 0.16525470052656 0.52816035756314 0.60186264408718 74.922 > 75 77 As 0.16525470052656 0.22183964243686 0.10186264408718 74.922 > 77 78 As 0.16525470052656 0.72183964243686 0.10186264408718 74.922 > 77 79 As 0.83474529947344 0.47183964243686 0.39813735591282 74.922 > 79 80 As 0.83474529947344 0.97183964243686 0.39813735591282 74.922 > 79 81 As 0.67132287941367 0.03331012836081 0.88182804918976 74.922 > 81 82 As 0.67132287941367 0.53331012836081 0.88182804918976 74.922 > 81 83 As 0.32867712058632 0.28331012836081 0.61817195081024 74.922 > 83 84 As 0.32867712058632 0.78331012836081 0.61817195081024 74.922 > 83 85 As 0.32867712058632 0.46668987163919 0.11817195081024 74.922 > 85 86 As 0.32867712058632 0.96668987163919 0.11817195081024 74.922 > 85 87 As 0.67132287941367 0.21668987163919 0.38182804918976 74.922 > 87 88 As 0.67132287941367 0.71668987163919 0.38182804918976 74.922 > 87 89 As 0.74644956871941 0.08091889919118 0.17786268831806 74.922 > 89 90 As 0.74644956871941 0.58091889919118 0.17786268831806 74.922 > 89 91 As 0.25355043128059 0.33091889919118 0.32213731168194 74.922 > 91 92 As 0.25355043128059 0.83091889919118 0.32213731168194 74.922 > 91 93 As 0.25355043128059 0.41908110080882 0.82213731168194 74.922 > 93 94 As 0.25355043128059 0.91908110080882 0.82213731168194 74.922 > 93 95 As 0.74644956871941 0.16908110080882 0.67786268831806 74.922 > 95 96 As 0.74644956871941 0.66908110080882 0.67786268831806 74.922 > 95 97 As 0.52514039368511 0.27373639605886 0.83381931375965 74.922 > 97 98 As 0.52514039368511 0.77373639605886 0.83381931375965 74.922 > 97 99 As 0.47485960631489 0.02373639605886 0.66618068624035 74.922 > 99 100 As 0.47485960631489 0.52373639605886 0.66618068624035 74.922 > 99 101 As 0.47485960631489 0.22626360394114 0.16618068624035 74.922 > 101 102 As 0.47485960631489 0.72626360394114 0.16618068624035 74.922 > 101 103 As 0.52514039368511 0.47626360394114 0.33381931375965 74.922 > 103 104 As 0.52514039368511 0.97626360394114 0.33381931375965 74.922 > 103 105 As 0.75470138665068 0.39614207463949 0.18207170654070 74.922 > 105 106 As 0.75470138665068 0.89614207463949 0.18207170654070 74.922 > 105 107 As 0.24529861334932 0.14614207463949 0.31792829345930 74.922 > 107 108 As 0.24529861334932 0.64614207463949 0.31792829345930 74.922 > 107 109 As 0.24529861334932 0.10385792536051 0.81792829345930 74.922 > 109 110 As 0.24529861334932 0.60385792536051 0.81792829345930 74.922 > 109 111 As 0.75470138665068 0.35385792536051 0.68207170654070 74.922 > 111 112 As 0.75470138665068 0.85385792536051 0.68207170654070 74.922 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.0504721 0.0000000 0.1518320 0.0000000 13.6875043 0.0000000 0.1479231 0.0000000 8.0989472 -------------------------- Born effective charges -------------------------- 1 K 0.8836892 -0.0358409 0.1152581 -0.0637458 0.8440706 0.0203217 0.1757400 0.0370514 2.0105639 2 K 0.8836892 0.0358409 0.1152581 0.0637458 0.8440706 -0.0203217 0.1757400 -0.0370514 2.0105639 3 K 0.8836892 -0.0358409 0.1152581 -0.0637458 0.8440706 0.0203217 0.1757400 0.0370514 2.0105639 4 K 0.8836892 0.0358409 0.1152581 0.0637458 0.8440706 -0.0203217 0.1757400 -0.0370514 2.0105639 5 K 0.8759777 0.0343001 -0.1149411 -0.0063824 0.9281459 -0.0323738 -0.1996944 -0.0050341 2.0578890 6 K 0.8759777 -0.0343001 -0.1149411 0.0063824 0.9281459 0.0323738 -0.1996944 0.0050341 2.0578890 7 K 0.8759777 0.0343001 -0.1149411 -0.0063824 0.9281459 -0.0323738 -0.1996944 -0.0050341 2.0578890 8 K 0.8759777 -0.0343001 -0.1149411 0.0063824 0.9281459 0.0323738 -0.1996944 0.0050341 2.0578890 9 K 1.2394617 0.0349957 0.0934240 -0.0663905 1.3028032 0.0305926 0.1538855 0.0041025 1.3025534 10 K 1.2394617 -0.0349957 0.0934240 0.0663905 1.3028032 -0.0305926 0.1538855 -0.0041025 1.3025534 11 K 1.2394617 0.0349957 0.0934240 -0.0663905 1.3028032 0.0305926 0.1538855 0.0041025 1.3025534 12 K 1.2394617 -0.0349957 0.0934240 0.0663905 1.3028032 -0.0305926 0.1538855 -0.0041025 1.3025534 13 K 1.1191779 0.0579473 -0.1571978 0.1690560 1.1466776 0.0153026 -0.1288304 0.0447142 1.3645666 14 K 1.1191779 -0.0579473 -0.1571978 -0.1690560 1.1466776 -0.0153026 -0.1288304 -0.0447142 1.3645666 15 K 1.1191779 0.0579473 -0.1571978 0.1690560 1.1466776 0.0153026 -0.1288304 0.0447142 1.3645666 16 K 1.1191779 -0.0579473 -0.1571978 -0.1690560 1.1466776 -0.0153026 -0.1288304 -0.0447142 1.3645666 17 Ga 2.5820874 0.1233320 -0.2375314 -0.5079403 2.2562998 0.7149973 0.1114729 0.0950535 0.6470309 18 Ga 2.5820874 -0.1233320 -0.2375314 0.5079403 2.2562998 -0.7149973 0.1114729 -0.0950535 0.6470309 19 Ga 2.5820874 0.1233320 -0.2375314 -0.5079403 2.2562998 0.7149973 0.1114729 0.0950535 0.6470309 20 Ga 2.5820874 -0.1233320 -0.2375314 0.5079403 2.2562998 -0.7149973 0.1114729 -0.0950535 0.6470309 21 Ga 2.5269386 0.0611235 -0.8665017 -0.6977060 2.1578684 -0.9742337 -0.2985796 -0.1196643 0.6314846 22 Ga 2.5269386 -0.0611235 -0.8665017 0.6977060 2.1578684 0.9742337 -0.2985796 0.1196643 0.6314846 23 Ga 2.5269386 0.0611235 -0.8665017 -0.6977060 2.1578684 -0.9742337 -0.2985796 -0.1196643 0.6314846 24 Ga 2.5269386 -0.0611235 -0.8665017 0.6977060 2.1578684 0.9742337 -0.2985796 0.1196643 0.6314846 25 Ga 2.5967160 -0.3186311 0.1142404 -0.0857726 2.1719587 -0.1256866 -0.0855951 -0.0820549 0.5048248 26 Ga 2.5967160 0.3186311 0.1142404 0.0857726 2.1719587 0.1256866 -0.0855951 0.0820549 0.5048248 27 Ga 2.5967160 -0.3186311 0.1142404 -0.0857726 2.1719587 -0.1256866 -0.0855951 -0.0820549 0.5048248 28 Ga 2.5967160 0.3186311 0.1142404 0.0857726 2.1719587 0.1256866 -0.0855951 0.0820549 0.5048248 29 Ga 2.5514965 0.2306455 0.7386000 -0.0009437 2.2364069 0.3735444 0.3641308 0.0518863 0.6016773 30 Ga 2.5514965 -0.2306455 0.7386000 0.0009437 2.2364069 -0.3735444 0.3641308 -0.0518863 0.6016773 31 Ga 2.5514965 0.2306455 0.7386000 -0.0009437 2.2364069 0.3735444 0.3641308 0.0518863 0.6016773 32 Ga 2.5514965 -0.2306455 0.7386000 0.0009437 2.2364069 -0.3735444 0.3641308 -0.0518863 0.6016773 33 As -2.5697260 0.0883154 0.1117770 -0.2066383 -2.8491544 -0.0617735 0.0932174 -0.0364134 -1.1416594 34 As -2.5697260 -0.0883154 0.1117770 0.2066383 -2.8491544 0.0617735 0.0932174 0.0364134 -1.1416594 35 As -2.5697260 0.0883154 0.1117770 -0.2066383 -2.8491544 -0.0617735 0.0932174 -0.0364134 -1.1416594 36 As -2.5697260 -0.0883154 0.1117770 0.2066383 -2.8491544 0.0617735 0.0932174 0.0364134 -1.1416594 37 As -2.7291488 -0.0891165 -0.0082552 0.3337122 -2.4330500 -0.0588814 -0.2789290 0.0904332 -1.9094080 38 As -2.7291488 0.0891165 -0.0082552 -0.3337122 -2.4330500 0.0588814 -0.2789290 -0.0904332 -1.9094080 39 As -2.7291488 -0.0891165 -0.0082552 0.3337122 -2.4330500 -0.0588814 -0.2789290 0.0904332 -1.9094080 40 As -2.7291488 0.0891165 -0.0082552 -0.3337122 -2.4330500 0.0588814 -0.2789290 -0.0904332 -1.9094080 41 As -2.6190680 0.1202925 0.1202227 -0.1993672 -2.7399457 0.4262603 0.0807612 0.1721604 -1.6040838 42 As -2.6190680 -0.1202925 0.1202227 0.1993672 -2.7399457 -0.4262603 0.0807612 -0.1721604 -1.6040838 43 As -2.6190680 0.1202925 0.1202227 -0.1993672 -2.7399457 0.4262603 0.0807612 0.1721604 -1.6040838 44 As -2.6190680 -0.1202925 0.1202227 0.1993672 -2.7399457 -0.4262603 0.0807612 -0.1721604 -1.6040838 45 As -1.6247169 -0.1261664 0.2126401 -0.0145652 -1.2825522 -0.0594081 0.0112512 0.0383094 -1.4409667 46 As -1.6247169 0.1261664 0.2126401 0.0145652 -1.2825522 0.0594081 0.0112512 -0.0383094 -1.4409667 47 As -1.6247169 -0.1261664 0.2126401 -0.0145652 -1.2825522 -0.0594081 0.0112512 0.0383094 -1.4409667 48 As -1.6247169 0.1261664 0.2126401 0.0145652 -1.2825522 0.0594081 0.0112512 -0.0383094 -1.4409667 49 As -2.7370590 0.0571383 -0.0362246 0.5755610 -2.5206170 -0.1755333 -0.0685052 -0.0748767 -1.3395321 50 As -2.7370590 -0.0571383 -0.0362246 -0.5755610 -2.5206170 0.1755333 -0.0685052 0.0748767 -1.3395321 51 As -2.7370590 0.0571383 -0.0362246 0.5755610 -2.5206170 -0.1755333 -0.0685052 -0.0748767 -1.3395321 52 As -2.7370590 -0.0571383 -0.0362246 -0.5755610 -2.5206170 0.1755333 -0.0685052 0.0748767 -1.3395321 53 As -2.0958263 -0.0791982 -0.0855103 0.1129920 -1.2189118 0.1613886 0.0696747 -0.2055543 -1.6849403 54 As -2.0958263 0.0791982 -0.0855103 -0.1129920 -1.2189118 -0.1613886 0.0696747 0.2055543 -1.6849403 55 As -2.0958263 -0.0791982 -0.0855103 0.1129920 -1.2189118 0.1613886 0.0696747 -0.2055543 -1.6849403 56 As -2.0958263 0.0791982 -0.0855103 -0.1129920 -1.2189118 -0.1613886 0.0696747 0.2055543 -1.6849403 ---------------------------------------------------------------------------- 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 89, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 01:28:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:28:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.767723630584094 0.000000000000000 0.000000000000000 b 0.000000000000000 6.692764390000000 0.000000000000000 c -0.095922377128730 0.000000000000000 15.615746364241815 Atomic positions (fractional): 1 K 0.14340182198669 0.02840617989985 0.99375763144196 39.098 2 K 0.85659817801331 0.52840617989986 0.50624236855804 39.098 3 K 0.85659817801331 0.97159382010014 0.00624236855804 39.098 4 K 0.14340182198669 0.47159382010015 0.49375763144196 39.098 5 K 0.65384031597696 0.45111280949518 0.02006452160361 39.098 6 K 0.34615968402304 0.95111280949517 0.47993547839639 39.098 7 K 0.34615968402304 0.54888719050483 0.97993547839639 39.098 8 K 0.65384031597696 0.04888719050482 0.52006452160361 39.098 9 K 0.92200246343422 0.46584171567717 0.10765517355019 39.098 10 K 0.07799753656578 0.96584171567717 0.39234482644981 39.098 11 K 0.07799753656578 0.53415828432283 0.89234482644980 39.098 12 K 0.92200246343422 0.03415828432283 0.60765517355020 39.098 13 K 0.44160512343996 0.06144367121468 0.90179546889121 39.098 14 K 0.55839487656004 0.56144367121468 0.59820453110879 39.098 15 K 0.55839487656004 0.93855632878532 0.09820453110879 39.098 16 K 0.44160512343996 0.43855632878532 0.40179546889121 39.098 17 Ga 0.68463500892845 0.72525331756492 0.82711237312912 69.723 18 Ga 0.31536499107155 0.22525331756492 0.67288762687088 69.723 19 Ga 0.31536499107155 0.27474668243508 0.17288762687088 69.723 20 Ga 0.68463500892845 0.77474668243508 0.32711237312912 69.723 21 Ga 0.09162830210530 0.21321749981692 0.73109833425052 69.723 22 Ga 0.90837169789470 0.71321749981692 0.76890166574948 69.723 23 Ga 0.90837169789470 0.78678250018308 0.26890166574947 69.723 24 Ga 0.09162830210530 0.28678250018308 0.23109833425053 69.723 25 Ga 0.81739459210724 0.23997241099429 0.82011043388816 69.723 26 Ga 0.18260540789276 0.73997241099429 0.67988956611184 69.723 27 Ga 0.18260540789276 0.76002758900571 0.17988956611184 69.723 28 Ga 0.81739459210724 0.26002758900571 0.32011043388816 69.723 29 Ga 0.59172068595345 0.24585054804447 0.75910456090429 69.723 30 Ga 0.40827931404655 0.74585054804447 0.74089543909571 69.723 31 Ga 0.40827931404655 0.75414945195553 0.24089543909571 69.723 32 Ga 0.59172068595345 0.25414945195553 0.25910456090429 69.723 33 As 0.97034100158390 0.04019372306054 0.82317768030851 74.922 34 As 0.02965899841610 0.54019372306054 0.67682231969149 74.922 35 As 0.02965899841610 0.95980627693946 0.17682231969149 74.922 36 As 0.97034100158390 0.45980627693946 0.32317768030851 74.922 37 As 0.83474529947344 0.55632071512627 0.89813735591282 74.922 38 As 0.16525470052656 0.05632071512627 0.60186264408718 74.922 39 As 0.16525470052656 0.44367928487373 0.10186264408718 74.922 40 As 0.83474529947344 0.94367928487373 0.39813735591282 74.922 41 As 0.67132287941367 0.06662025672161 0.88182804918976 74.922 42 As 0.32867712058632 0.56662025672161 0.61817195081024 74.922 43 As 0.32867712058632 0.93337974327839 0.11817195081024 74.922 44 As 0.67132287941367 0.43337974327839 0.38182804918976 74.922 45 As 0.74644956871941 0.16183779838236 0.17786268831806 74.922 46 As 0.25355043128059 0.66183779838236 0.32213731168194 74.922 47 As 0.25355043128059 0.83816220161764 0.82213731168194 74.922 48 As 0.74644956871941 0.33816220161764 0.67786268831806 74.922 49 As 0.52514039368511 0.54747279211772 0.83381931375965 74.922 50 As 0.47485960631489 0.04747279211772 0.66618068624035 74.922 51 As 0.47485960631489 0.45252720788228 0.16618068624035 74.922 52 As 0.52514039368511 0.95252720788228 0.33381931375965 74.922 53 As 0.75470138665068 0.79228414927898 0.18207170654070 74.922 54 As 0.24529861334932 0.29228414927898 0.31792829345930 74.922 55 As 0.24529861334932 0.20771585072102 0.81792829345930 74.922 56 As 0.75470138665068 0.70771585072102 0.68207170654070 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.767723630584094 0.000000000000000 0.000000000000000 b 0.000000000000000 13.385528780000000 0.000000000000000 c -0.095922377128730 0.000000000000000 15.615746364241815 Atomic positions (fractional): 1 K 0.14340182198669 0.01420308994993 0.99375763144196 39.098 > 1 2 K 0.14340182198669 0.51420308994993 0.99375763144196 39.098 > 1 3 K 0.85659817801331 0.26420308994993 0.50624236855804 39.098 > 3 4 K 0.85659817801331 0.76420308994993 0.50624236855804 39.098 > 3 5 K 0.85659817801331 0.48579691005007 0.00624236855804 39.098 > 5 6 K 0.85659817801331 0.98579691005007 0.00624236855804 39.098 > 5 7 K 0.14340182198669 0.23579691005007 0.49375763144196 39.098 > 7 8 K 0.14340182198669 0.73579691005007 0.49375763144196 39.098 > 7 9 K 0.65384031597696 0.22555640474759 0.02006452160361 39.098 > 9 10 K 0.65384031597696 0.72555640474759 0.02006452160361 39.098 > 9 11 K 0.34615968402304 0.47555640474759 0.47993547839639 39.098 > 11 12 K 0.34615968402304 0.97555640474759 0.47993547839639 39.098 > 11 13 K 0.34615968402304 0.27444359525241 0.97993547839639 39.098 > 13 14 K 0.34615968402304 0.77444359525241 0.97993547839639 39.098 > 13 15 K 0.65384031597696 0.02444359525241 0.52006452160361 39.098 > 15 16 K 0.65384031597696 0.52444359525241 0.52006452160361 39.098 > 15 17 K 0.92200246343422 0.23292085783859 0.10765517355019 39.098 > 17 18 K 0.92200246343422 0.73292085783859 0.10765517355019 39.098 > 17 19 K 0.07799753656578 0.48292085783859 0.39234482644981 39.098 > 19 20 K 0.07799753656578 0.98292085783859 0.39234482644981 39.098 > 19 21 K 0.07799753656578 0.26707914216141 0.89234482644980 39.098 > 21 22 K 0.07799753656578 0.76707914216141 0.89234482644980 39.098 > 21 23 K 0.92200246343422 0.01707914216141 0.60765517355020 39.098 > 23 24 K 0.92200246343422 0.51707914216141 0.60765517355020 39.098 > 23 25 K 0.44160512343996 0.03072183560734 0.90179546889121 39.098 > 25 26 K 0.44160512343996 0.53072183560734 0.90179546889121 39.098 > 25 27 K 0.55839487656004 0.28072183560734 0.59820453110879 39.098 > 27 28 K 0.55839487656004 0.78072183560734 0.59820453110879 39.098 > 27 29 K 0.55839487656004 0.46927816439266 0.09820453110879 39.098 > 29 30 K 0.55839487656004 0.96927816439266 0.09820453110879 39.098 > 29 31 K 0.44160512343996 0.21927816439266 0.40179546889121 39.098 > 31 32 K 0.44160512343996 0.71927816439266 0.40179546889121 39.098 > 31 33 Ga 0.68463500892845 0.36262665878246 0.82711237312912 69.723 > 33 34 Ga 0.68463500892845 0.86262665878246 0.82711237312912 69.723 > 33 35 Ga 0.31536499107155 0.11262665878246 0.67288762687088 69.723 > 35 36 Ga 0.31536499107155 0.61262665878246 0.67288762687088 69.723 > 35 37 Ga 0.31536499107155 0.13737334121754 0.17288762687088 69.723 > 37 38 Ga 0.31536499107155 0.63737334121754 0.17288762687088 69.723 > 37 39 Ga 0.68463500892845 0.38737334121754 0.32711237312912 69.723 > 39 40 Ga 0.68463500892845 0.88737334121754 0.32711237312912 69.723 > 39 41 Ga 0.09162830210530 0.10660874990846 0.73109833425052 69.723 > 41 42 Ga 0.09162830210530 0.60660874990846 0.73109833425052 69.723 > 41 43 Ga 0.90837169789470 0.35660874990846 0.76890166574948 69.723 > 43 44 Ga 0.90837169789470 0.85660874990846 0.76890166574948 69.723 > 43 45 Ga 0.90837169789470 0.39339125009154 0.26890166574947 69.723 > 45 46 Ga 0.90837169789470 0.89339125009154 0.26890166574947 69.723 > 45 47 Ga 0.09162830210530 0.14339125009154 0.23109833425053 69.723 > 47 48 Ga 0.09162830210530 0.64339125009154 0.23109833425053 69.723 > 47 49 Ga 0.81739459210724 0.11998620549714 0.82011043388816 69.723 > 49 50 Ga 0.81739459210724 0.61998620549714 0.82011043388816 69.723 > 49 51 Ga 0.18260540789276 0.36998620549714 0.67988956611184 69.723 > 51 52 Ga 0.18260540789276 0.86998620549714 0.67988956611184 69.723 > 51 53 Ga 0.18260540789276 0.38001379450286 0.17988956611184 69.723 > 53 54 Ga 0.18260540789276 0.88001379450286 0.17988956611184 69.723 > 53 55 Ga 0.81739459210724 0.13001379450286 0.32011043388816 69.723 > 55 56 Ga 0.81739459210724 0.63001379450286 0.32011043388816 69.723 > 55 57 Ga 0.59172068595345 0.12292527402224 0.75910456090429 69.723 > 57 58 Ga 0.59172068595345 0.62292527402223 0.75910456090429 69.723 > 57 59 Ga 0.40827931404655 0.37292527402224 0.74089543909571 69.723 > 59 60 Ga 0.40827931404655 0.87292527402224 0.74089543909571 69.723 > 59 61 Ga 0.40827931404655 0.37707472597776 0.24089543909571 69.723 > 61 62 Ga 0.40827931404655 0.87707472597776 0.24089543909571 69.723 > 61 63 Ga 0.59172068595345 0.12707472597777 0.25910456090429 69.723 > 63 64 Ga 0.59172068595345 0.62707472597777 0.25910456090429 69.723 > 63 65 As 0.97034100158390 0.02009686153027 0.82317768030851 74.922 > 65 66 As 0.97034100158390 0.52009686153027 0.82317768030851 74.922 > 65 67 As 0.02965899841610 0.27009686153027 0.67682231969149 74.922 > 67 68 As 0.02965899841610 0.77009686153027 0.67682231969149 74.922 > 67 69 As 0.02965899841610 0.47990313846973 0.17682231969149 74.922 > 69 70 As 0.02965899841610 0.97990313846973 0.17682231969149 74.922 > 69 71 As 0.97034100158390 0.22990313846973 0.32317768030851 74.922 > 71 72 As 0.97034100158390 0.72990313846973 0.32317768030851 74.922 > 71 73 As 0.83474529947344 0.27816035756314 0.89813735591282 74.922 > 73 74 As 0.83474529947344 0.77816035756314 0.89813735591282 74.922 > 73 75 As 0.16525470052656 0.02816035756314 0.60186264408718 74.922 > 75 76 As 0.16525470052656 0.52816035756314 0.60186264408718 74.922 > 75 77 As 0.16525470052656 0.22183964243686 0.10186264408718 74.922 > 77 78 As 0.16525470052656 0.72183964243686 0.10186264408718 74.922 > 77 79 As 0.83474529947344 0.47183964243686 0.39813735591282 74.922 > 79 80 As 0.83474529947344 0.97183964243686 0.39813735591282 74.922 > 79 81 As 0.67132287941367 0.03331012836081 0.88182804918976 74.922 > 81 82 As 0.67132287941367 0.53331012836081 0.88182804918976 74.922 > 81 83 As 0.32867712058632 0.28331012836081 0.61817195081024 74.922 > 83 84 As 0.32867712058632 0.78331012836081 0.61817195081024 74.922 > 83 85 As 0.32867712058632 0.46668987163919 0.11817195081024 74.922 > 85 86 As 0.32867712058632 0.96668987163919 0.11817195081024 74.922 > 85 87 As 0.67132287941367 0.21668987163919 0.38182804918976 74.922 > 87 88 As 0.67132287941367 0.71668987163919 0.38182804918976 74.922 > 87 89 As 0.74644956871941 0.08091889919118 0.17786268831806 74.922 > 89 90 As 0.74644956871941 0.58091889919118 0.17786268831806 74.922 > 89 91 As 0.25355043128059 0.33091889919118 0.32213731168194 74.922 > 91 92 As 0.25355043128059 0.83091889919118 0.32213731168194 74.922 > 91 93 As 0.25355043128059 0.41908110080882 0.82213731168194 74.922 > 93 94 As 0.25355043128059 0.91908110080882 0.82213731168194 74.922 > 93 95 As 0.74644956871941 0.16908110080882 0.67786268831806 74.922 > 95 96 As 0.74644956871941 0.66908110080882 0.67786268831806 74.922 > 95 97 As 0.52514039368511 0.27373639605886 0.83381931375965 74.922 > 97 98 As 0.52514039368511 0.77373639605886 0.83381931375965 74.922 > 97 99 As 0.47485960631489 0.02373639605886 0.66618068624035 74.922 > 99 100 As 0.47485960631489 0.52373639605886 0.66618068624035 74.922 > 99 101 As 0.47485960631489 0.22626360394114 0.16618068624035 74.922 > 101 102 As 0.47485960631489 0.72626360394114 0.16618068624035 74.922 > 101 103 As 0.52514039368511 0.47626360394114 0.33381931375965 74.922 > 103 104 As 0.52514039368511 0.97626360394114 0.33381931375965 74.922 > 103 105 As 0.75470138665068 0.39614207463949 0.18207170654070 74.922 > 105 106 As 0.75470138665068 0.89614207463949 0.18207170654070 74.922 > 105 107 As 0.24529861334932 0.14614207463949 0.31792829345930 74.922 > 107 108 As 0.24529861334932 0.64614207463949 0.31792829345930 74.922 > 107 109 As 0.24529861334932 0.10385792536051 0.81792829345930 74.922 > 109 110 As 0.24529861334932 0.60385792536051 0.81792829345930 74.922 > 109 111 As 0.75470138665068 0.35385792536051 0.68207170654070 74.922 > 111 112 As 0.75470138665068 0.85385792536051 0.68207170654070 74.922 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.0504721 0.0000000 0.1518320 0.0000000 13.6875043 0.0000000 0.1479231 0.0000000 8.0989472 -------------------------- Born effective charges -------------------------- 1 K 0.8836892 -0.0358409 0.1152581 -0.0637458 0.8440706 0.0203217 0.1757400 0.0370514 2.0105639 2 K 0.8836892 0.0358409 0.1152581 0.0637458 0.8440706 -0.0203217 0.1757400 -0.0370514 2.0105639 3 K 0.8836892 -0.0358409 0.1152581 -0.0637458 0.8440706 0.0203217 0.1757400 0.0370514 2.0105639 4 K 0.8836892 0.0358409 0.1152581 0.0637458 0.8440706 -0.0203217 0.1757400 -0.0370514 2.0105639 5 K 0.8759777 0.0343001 -0.1149411 -0.0063824 0.9281459 -0.0323738 -0.1996944 -0.0050341 2.0578890 6 K 0.8759777 -0.0343001 -0.1149411 0.0063824 0.9281459 0.0323738 -0.1996944 0.0050341 2.0578890 7 K 0.8759777 0.0343001 -0.1149411 -0.0063824 0.9281459 -0.0323738 -0.1996944 -0.0050341 2.0578890 8 K 0.8759777 -0.0343001 -0.1149411 0.0063824 0.9281459 0.0323738 -0.1996944 0.0050341 2.0578890 9 K 1.2394617 0.0349957 0.0934240 -0.0663905 1.3028032 0.0305926 0.1538855 0.0041025 1.3025534 10 K 1.2394617 -0.0349957 0.0934240 0.0663905 1.3028032 -0.0305926 0.1538855 -0.0041025 1.3025534 11 K 1.2394617 0.0349957 0.0934240 -0.0663905 1.3028032 0.0305926 0.1538855 0.0041025 1.3025534 12 K 1.2394617 -0.0349957 0.0934240 0.0663905 1.3028032 -0.0305926 0.1538855 -0.0041025 1.3025534 13 K 1.1191779 0.0579473 -0.1571978 0.1690560 1.1466776 0.0153026 -0.1288304 0.0447142 1.3645666 14 K 1.1191779 -0.0579473 -0.1571978 -0.1690560 1.1466776 -0.0153026 -0.1288304 -0.0447142 1.3645666 15 K 1.1191779 0.0579473 -0.1571978 0.1690560 1.1466776 0.0153026 -0.1288304 0.0447142 1.3645666 16 K 1.1191779 -0.0579473 -0.1571978 -0.1690560 1.1466776 -0.0153026 -0.1288304 -0.0447142 1.3645666 17 Ga 2.5820874 0.1233320 -0.2375314 -0.5079403 2.2562998 0.7149973 0.1114729 0.0950535 0.6470309 18 Ga 2.5820874 -0.1233320 -0.2375314 0.5079403 2.2562998 -0.7149973 0.1114729 -0.0950535 0.6470309 19 Ga 2.5820874 0.1233320 -0.2375314 -0.5079403 2.2562998 0.7149973 0.1114729 0.0950535 0.6470309 20 Ga 2.5820874 -0.1233320 -0.2375314 0.5079403 2.2562998 -0.7149973 0.1114729 -0.0950535 0.6470309 21 Ga 2.5269386 0.0611235 -0.8665017 -0.6977060 2.1578684 -0.9742337 -0.2985796 -0.1196643 0.6314846 22 Ga 2.5269386 -0.0611235 -0.8665017 0.6977060 2.1578684 0.9742337 -0.2985796 0.1196643 0.6314846 23 Ga 2.5269386 0.0611235 -0.8665017 -0.6977060 2.1578684 -0.9742337 -0.2985796 -0.1196643 0.6314846 24 Ga 2.5269386 -0.0611235 -0.8665017 0.6977060 2.1578684 0.9742337 -0.2985796 0.1196643 0.6314846 25 Ga 2.5967160 -0.3186311 0.1142404 -0.0857726 2.1719587 -0.1256866 -0.0855951 -0.0820549 0.5048248 26 Ga 2.5967160 0.3186311 0.1142404 0.0857726 2.1719587 0.1256866 -0.0855951 0.0820549 0.5048248 27 Ga 2.5967160 -0.3186311 0.1142404 -0.0857726 2.1719587 -0.1256866 -0.0855951 -0.0820549 0.5048248 28 Ga 2.5967160 0.3186311 0.1142404 0.0857726 2.1719587 0.1256866 -0.0855951 0.0820549 0.5048248 29 Ga 2.5514965 0.2306455 0.7386000 -0.0009437 2.2364069 0.3735444 0.3641308 0.0518863 0.6016773 30 Ga 2.5514965 -0.2306455 0.7386000 0.0009437 2.2364069 -0.3735444 0.3641308 -0.0518863 0.6016773 31 Ga 2.5514965 0.2306455 0.7386000 -0.0009437 2.2364069 0.3735444 0.3641308 0.0518863 0.6016773 32 Ga 2.5514965 -0.2306455 0.7386000 0.0009437 2.2364069 -0.3735444 0.3641308 -0.0518863 0.6016773 33 As -2.5697260 0.0883154 0.1117770 -0.2066383 -2.8491544 -0.0617735 0.0932174 -0.0364134 -1.1416594 34 As -2.5697260 -0.0883154 0.1117770 0.2066383 -2.8491544 0.0617735 0.0932174 0.0364134 -1.1416594 35 As -2.5697260 0.0883154 0.1117770 -0.2066383 -2.8491544 -0.0617735 0.0932174 -0.0364134 -1.1416594 36 As -2.5697260 -0.0883154 0.1117770 0.2066383 -2.8491544 0.0617735 0.0932174 0.0364134 -1.1416594 37 As -2.7291488 -0.0891165 -0.0082552 0.3337122 -2.4330500 -0.0588814 -0.2789290 0.0904332 -1.9094080 38 As -2.7291488 0.0891165 -0.0082552 -0.3337122 -2.4330500 0.0588814 -0.2789290 -0.0904332 -1.9094080 39 As -2.7291488 -0.0891165 -0.0082552 0.3337122 -2.4330500 -0.0588814 -0.2789290 0.0904332 -1.9094080 40 As -2.7291488 0.0891165 -0.0082552 -0.3337122 -2.4330500 0.0588814 -0.2789290 -0.0904332 -1.9094080 41 As -2.6190680 0.1202925 0.1202227 -0.1993672 -2.7399457 0.4262603 0.0807612 0.1721604 -1.6040838 42 As -2.6190680 -0.1202925 0.1202227 0.1993672 -2.7399457 -0.4262603 0.0807612 -0.1721604 -1.6040838 43 As -2.6190680 0.1202925 0.1202227 -0.1993672 -2.7399457 0.4262603 0.0807612 0.1721604 -1.6040838 44 As -2.6190680 -0.1202925 0.1202227 0.1993672 -2.7399457 -0.4262603 0.0807612 -0.1721604 -1.6040838 45 As -1.6247169 -0.1261664 0.2126401 -0.0145652 -1.2825522 -0.0594081 0.0112512 0.0383094 -1.4409667 46 As -1.6247169 0.1261664 0.2126401 0.0145652 -1.2825522 0.0594081 0.0112512 -0.0383094 -1.4409667 47 As -1.6247169 -0.1261664 0.2126401 -0.0145652 -1.2825522 -0.0594081 0.0112512 0.0383094 -1.4409667 48 As -1.6247169 0.1261664 0.2126401 0.0145652 -1.2825522 0.0594081 0.0112512 -0.0383094 -1.4409667 49 As -2.7370590 0.0571383 -0.0362246 0.5755610 -2.5206170 -0.1755333 -0.0685052 -0.0748767 -1.3395321 50 As -2.7370590 -0.0571383 -0.0362246 -0.5755610 -2.5206170 0.1755333 -0.0685052 0.0748767 -1.3395321 51 As -2.7370590 0.0571383 -0.0362246 0.5755610 -2.5206170 -0.1755333 -0.0685052 -0.0748767 -1.3395321 52 As -2.7370590 -0.0571383 -0.0362246 -0.5755610 -2.5206170 0.1755333 -0.0685052 0.0748767 -1.3395321 53 As -2.0958263 -0.0791982 -0.0855103 0.1129920 -1.2189118 0.1613886 0.0696747 -0.2055543 -1.6849403 54 As -2.0958263 0.0791982 -0.0855103 -0.1129920 -1.2189118 -0.1613886 0.0696747 0.2055543 -1.6849403 55 As -2.0958263 -0.0791982 -0.0855103 0.1129920 -1.2189118 0.1613886 0.0696747 -0.2055543 -1.6849403 56 As -2.0958263 0.0791982 -0.0855103 -0.1129920 -1.2189118 -0.1613886 0.0696747 0.2055543 -1.6849403 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 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: 0.37, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.960 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.808 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 5.908 ( 0.000 0.000 0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 6.002 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.233 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.265 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.335 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.535 ( 0.000 0.000 0.000) 0.000 6.655 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.827 ( 0.000 0.000 0.000) 0.000 6.861 ( 0.000 0.000 0.000) 0.000 6.866 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 6.958 ( 0.000 0.000 0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.022 ( 0.000 0.000 0.000) 0.000 7.037 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.105 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.441 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.555 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 21.729 0.000 -2.817) 21.911 0.402 ( 21.799 0.000 -1.553) 21.855 0.726 ( 37.549 0.000 0.867) 37.559 0.942 ( 11.818 0.000 1.296) 11.889 1.050 ( -3.684 0.000 1.190) 3.871 1.151 ( 4.055 0.000 -2.693) 4.867 1.214 ( -18.625 0.000 0.635) 18.636 1.318 ( -5.728 0.000 0.647) 5.764 1.458 ( -12.681 0.000 -3.307) 13.105 1.468 ( -9.345 0.000 0.622) 9.366 1.613 ( -1.860 0.000 3.385) 3.863 1.658 ( -4.563 0.000 0.313) 4.573 1.704 ( 4.631 0.000 -1.686) 4.928 1.706 ( -0.402 0.000 -1.347) 1.406 1.796 ( -2.845 0.000 0.865) 2.974 1.850 ( 1.304 0.000 1.738) 2.172 1.864 ( 5.505 0.000 -1.150) 5.624 1.941 ( -10.080 0.000 1.326) 10.167 1.990 ( 3.370 0.000 -0.833) 3.471 2.026 ( 6.194 0.000 -0.215) 6.197 2.055 ( 11.764 0.000 -2.325) 11.991 2.082 ( 2.326 0.000 2.724) 3.582 2.139 ( -1.548 0.000 -2.269) 2.747 2.192 ( 2.178 0.000 -1.082) 2.432 2.205 ( -0.328 0.000 3.093) 3.110 2.228 ( -3.984 0.000 -1.874) 4.403 2.325 ( 1.273 0.000 -1.747) 2.161 2.329 ( 2.754 0.000 1.312) 3.051 2.363 ( 3.946 0.000 -1.310) 4.158 2.390 ( 1.968 0.000 0.339) 1.997 2.470 ( -5.843 0.000 3.313) 6.716 2.473 ( -3.639 0.000 -3.156) 4.817 2.555 ( 0.371 0.000 4.870) 4.884 2.627 ( -2.500 0.000 1.614) 2.975 2.637 ( 3.716 0.000 1.042) 3.859 2.667 ( 1.615 0.000 0.830) 1.816 2.681 ( -5.201 0.000 -1.186) 5.335 2.710 ( -5.161 0.000 -1.283) 5.318 2.722 ( 3.316 0.000 -1.063) 3.483 2.753 ( 2.499 0.000 -0.745) 2.607 2.794 ( -1.507 0.000 -1.287) 1.982 2.799 ( -1.577 0.000 0.882) 1.807 2.822 ( -1.826 0.000 0.210) 1.838 2.832 ( 2.694 0.000 0.803) 2.811 2.845 ( -0.846 0.000 0.550) 1.009 2.887 ( 1.740 0.000 2.174) 2.784 2.900 ( -1.566 0.000 0.994) 1.855 2.946 ( -1.977 0.000 -0.844) 2.150 2.984 ( 1.771 0.000 -1.397) 2.256 2.989 ( 0.459 0.000 -1.491) 1.560 3.018 ( 2.869 0.000 -0.396) 2.897 3.041 ( 1.899 0.000 0.566) 1.982 3.088 ( -6.209 0.000 -0.102) 6.210 3.101 ( -6.423 0.000 -0.891) 6.484 3.145 ( -0.173 0.000 -1.857) 1.865 3.156 ( 0.405 0.000 1.577) 1.629 3.183 ( 2.277 0.000 -2.335) 3.261 3.198 ( 0.704 0.000 -0.893) 1.137 3.220 ( -0.328 0.000 -0.133) 0.354 3.249 ( 1.766 0.000 -0.757) 1.922 3.259 ( 0.727 0.000 -1.233) 1.432 3.287 ( 0.154 0.000 3.089) 3.092 3.296 ( -2.230 0.000 0.058) 2.230 3.352 ( 0.346 0.000 2.033) 2.062 3.367 ( -0.614 0.000 0.695) 0.928 3.412 ( 0.358 0.000 -0.407) 0.542 3.439 ( -2.419 0.000 -1.981) 3.126 3.463 ( -4.994 0.000 4.021) 6.412 3.469 ( -1.101 0.000 2.248) 2.504 3.495 ( -1.178 0.000 1.107) 1.616 3.500 ( -5.346 0.000 -0.715) 5.394 3.506 ( -3.028 0.000 0.143) 3.031 3.558 ( -3.794 0.000 0.486) 3.825 3.593 ( 3.964 0.000 -2.324) 4.596 3.636 ( 0.454 0.000 -3.589) 3.617 3.682 ( -3.102 0.000 -4.348) 5.341 3.684 ( 0.058 0.000 1.206) 1.208 3.754 ( -1.046 0.000 -0.278) 1.082 3.755 ( 0.708 0.000 1.739) 1.877 3.761 ( 1.244 0.000 -4.254) 4.432 3.798 ( -2.048 0.000 -2.983) 3.618 3.863 ( -3.189 0.000 1.009) 3.344 3.882 ( -1.174 0.000 0.296) 1.211 3.886 ( 0.469 0.000 -0.831) 0.954 3.925 ( 4.737 0.000 0.370) 4.752 3.937 ( 2.858 0.000 1.636) 3.293 3.988 ( 2.016 0.000 1.792) 2.698 3.994 ( 2.153 0.000 -0.275) 2.171 4.079 ( -1.629 0.000 2.463) 2.953 4.080 ( 1.192 0.000 2.864) 3.102 4.144 ( 3.096 0.000 6.500) 7.199 4.153 ( -2.604 0.000 -0.468) 2.646 4.231 ( -0.138 0.000 0.077) 0.158 4.251 ( 3.035 0.000 -0.186) 3.040 4.269 ( -2.272 0.000 -2.218) 3.175 4.311 ( 0.221 0.000 1.420) 1.437 4.522 ( 8.370 0.000 -5.669) 10.110 4.552 ( -2.170 0.000 -2.174) 3.072 4.584 ( 1.335 0.000 0.164) 1.345 4.615 ( 0.137 0.000 -0.595) 0.610 4.645 ( -0.002 0.000 3.620) 3.620 4.662 ( 0.851 0.000 0.936) 1.265 4.754 ( 0.484 0.000 -1.130) 1.229 4.799 ( -3.996 0.000 0.595) 4.040 4.927 ( 0.565 0.000 -2.154) 2.227 4.939 ( -4.933 0.000 2.644) 5.597 5.117 ( 4.780 0.000 -0.226) 4.786 5.119 ( 2.094 0.000 0.062) 2.095 5.172 ( -1.500 0.000 0.474) 1.573 5.187 ( 0.086 0.000 0.450) 0.458 5.238 ( -1.359 0.000 -0.247) 1.381 5.246 ( -1.257 0.000 0.086) 1.260 5.318 ( 5.848 0.000 -2.131) 6.224 5.339 ( 2.884 0.000 1.165) 3.110 5.543 ( -0.250 0.000 0.074) 0.260 5.577 ( 0.481 0.000 -0.945) 1.061 5.595 ( 0.456 0.000 1.022) 1.119 5.606 ( 0.367 0.000 0.241) 0.439 5.713 ( -3.846 0.000 -1.162) 4.018 5.718 ( -1.019 0.000 1.067) 1.475 5.848 ( -0.289 0.000 -0.159) 0.330 5.914 ( 0.381 0.000 0.201) 0.431 5.967 ( 0.036 0.000 -0.409) 0.411 5.984 ( -0.681 0.000 0.354) 0.768 6.025 ( -0.427 0.000 0.393) 0.580 6.026 ( 1.421 0.000 -0.327) 1.458 6.147 ( -2.034 0.000 0.272) 2.052 6.189 ( -2.654 0.000 -0.033) 2.654 6.243 ( 1.027 0.000 -0.056) 1.028 6.257 ( -0.318 0.000 0.027) 0.319 6.276 ( 0.468 0.000 -0.146) 0.490 6.288 ( -1.009 0.000 -0.025) 1.010 6.353 ( 1.835 0.000 -0.102) 1.838 6.360 ( 1.647 0.000 0.522) 1.727 6.430 ( -2.408 0.000 0.079) 2.410 6.444 ( -0.917 0.000 -0.346) 0.980 6.517 ( -0.268 0.000 -0.041) 0.271 6.534 ( -0.045 0.000 0.016) 0.048 6.568 ( 4.272 0.000 -0.362) 4.288 6.633 ( 1.492 0.000 0.074) 1.494 6.638 ( -0.780 0.000 0.285) 0.830 6.681 ( 1.797 0.000 0.447) 1.852 6.693 ( 0.997 0.000 0.542) 1.135 6.699 ( 1.869 0.000 -0.523) 1.941 6.716 ( -0.775 0.000 0.099) 0.782 6.740 ( 0.022 0.000 0.274) 0.275 6.769 ( -1.376 0.000 -1.218) 1.838 6.788 ( 1.618 0.000 -0.145) 1.625 6.816 ( -0.944 0.000 0.045) 0.945 6.874 ( -1.496 0.000 0.696) 1.650 6.888 ( 1.921 0.000 -0.105) 1.924 6.889 ( 2.155 0.000 0.557) 2.226 6.935 ( -0.249 0.000 0.139) 0.285 6.953 ( -0.587 0.000 -0.119) 0.599 6.958 ( -0.557 0.000 0.081) 0.563 7.000 ( -0.696 0.000 -0.161) 0.715 7.006 ( -0.591 0.000 -0.893) 1.070 7.051 ( 0.562 0.000 0.213) 0.601 7.064 ( -0.894 0.000 0.165) 0.909 7.112 ( -0.342 0.000 3.057) 3.076 7.117 ( 1.084 0.000 0.129) 1.092 7.172 ( 0.693 0.000 -0.206) 0.723 7.328 ( -0.078 0.000 -0.372) 0.380 7.371 ( 0.493 0.000 0.167) 0.521 7.427 ( -0.899 0.000 -1.515) 1.761 7.446 ( 0.612 0.000 -0.314) 0.688 7.478 ( -0.684 0.000 -3.433) 3.500 7.532 ( -2.152 0.000 0.674) 2.255 ======================= Grid point 2 (3/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 0.000 0.000) 0.000 0.777 ( 0.000 0.000 -0.000) 0.000 0.780 ( -0.000 0.000 0.000) 0.000 0.871 ( 0.000 0.000 0.000) 0.000 1.172 ( -0.000 0.000 -0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 -0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 -0.000) 0.000 1.465 ( -0.000 0.000 -0.000) 0.000 1.468 ( -0.000 0.000 -0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 -0.000) 0.000 1.778 ( 0.000 0.000 -0.000) 0.000 1.838 ( -0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.949 ( -0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 -0.000) 0.000 2.064 ( 0.000 0.000 -0.000) 0.000 2.100 ( 0.000 0.000 -0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 -0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.276 ( -0.000 0.000 -0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.384 ( -0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 -0.000) 0.000 2.422 ( 0.000 0.000 -0.000) 0.000 2.444 ( -0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.580 ( -0.000 0.000 -0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 -0.000) 0.000 2.683 ( 0.000 0.000 -0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 -0.000) 0.000 2.831 ( -0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 -0.000) 0.000 2.848 ( -0.000 0.000 -0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 -0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.983 ( -0.000 0.000 -0.000) 0.000 2.986 ( -0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 -0.000) 0.000 3.016 ( 0.000 0.000 -0.000) 0.000 3.064 ( -0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 -0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.224 ( -0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 -0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.277 ( -0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 -0.000) 0.000 3.305 ( -0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.336 ( -0.000 0.000 -0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 -0.000) 0.000 3.445 ( 0.000 0.000 -0.000) 0.000 3.449 ( -0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.482 ( -0.000 0.000 -0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 -0.000) 0.000 3.603 ( 0.000 0.000 -0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.660 ( -0.000 0.000 -0.000) 0.000 3.683 ( 0.000 0.000 -0.000) 0.000 3.739 ( 0.000 0.000 -0.000) 0.000 3.757 ( 0.000 0.000 -0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 -0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.042 ( -0.000 0.000 0.000) 0.000 4.047 ( -0.000 0.000 -0.000) 0.000 4.061 ( 0.000 0.000 -0.000) 0.000 4.164 ( 0.000 0.000 -0.000) 0.000 4.182 ( -0.000 0.000 0.000) 0.000 4.199 ( -0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 -0.000) 0.000 4.265 ( 0.000 0.000 -0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 -0.000) 0.000 4.596 ( 0.000 0.000 -0.000) 0.000 4.609 ( 0.000 0.000 -0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 4.664 ( -0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 -0.000) 0.000 4.791 ( -0.000 0.000 -0.000) 0.000 4.847 ( 0.000 0.000 -0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 -0.000) 0.000 5.177 ( 0.000 0.000 -0.000) 0.000 5.183 ( 0.000 0.000 -0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 -0.000) 0.000 5.395 ( 0.000 0.000 -0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.584 ( -0.000 0.000 0.000) 0.000 5.608 ( -0.000 0.000 -0.000) 0.000 5.610 ( 0.000 0.000 -0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 -0.000) 0.000 5.840 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 -0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 -0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 -0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.262 ( 0.000 0.000 -0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 -0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 6.389 ( -0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.435 ( 0.000 0.000 -0.000) 0.000 6.513 ( 0.000 0.000 -0.000) 0.000 6.534 ( 0.000 0.000 -0.000) 0.000 6.615 ( 0.000 0.000 0.000) 0.000 6.625 ( 0.000 0.000 -0.000) 0.000 6.648 ( 0.000 0.000 -0.000) 0.000 6.699 ( -0.000 0.000 0.000) 0.000 6.715 ( -0.000 0.000 -0.000) 0.000 6.719 ( 0.000 0.000 0.000) 0.000 6.722 ( 0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 -0.000) 0.000 6.848 ( 0.000 0.000 -0.000) 0.000 6.914 ( 0.000 0.000 0.000) 0.000 6.929 ( -0.000 0.000 -0.000) 0.000 6.929 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 6.950 ( 0.000 0.000 -0.000) 0.000 6.991 ( 0.000 0.000 0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 -0.000) 0.000 7.053 ( 0.000 0.000 -0.000) 0.000 7.111 ( 0.000 0.000 -0.000) 0.000 7.130 ( 0.000 0.000 -0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 -0.000) 0.000 7.502 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 5 (4/28) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 16.826 0.000) 16.826 0.467 ( 0.000 21.094 0.000) 21.094 0.774 ( 0.000 33.446 0.000) 33.446 1.019 ( 0.000 12.354 0.000) 12.354 1.050 ( 0.000 7.349 0.000) 7.349 1.245 ( 0.000 0.190 0.000) 0.190 1.303 ( 0.000 -4.369 0.000) 4.369 1.486 ( 0.000 5.732 0.000) 5.732 1.578 ( 0.000 2.775 0.000) 2.775 1.599 ( 0.000 1.453 0.000) 1.453 1.638 ( 0.000 -0.654 0.000) 0.654 1.671 ( 0.000 1.053 0.000) 1.053 1.741 ( 0.000 1.750 0.000) 1.750 1.751 ( 0.000 5.738 0.000) 5.738 1.788 ( 0.000 -2.216 0.000) 2.216 1.792 ( 0.000 0.883 0.000) 0.883 1.852 ( 0.000 1.524 0.000) 1.524 1.893 ( 0.000 3.795 0.000) 3.795 1.982 ( 0.000 -3.422 0.000) 3.422 2.008 ( 0.000 1.010 0.000) 1.010 2.012 ( 0.000 3.610 0.000) 3.610 2.125 ( 0.000 -3.131 0.000) 3.131 2.142 ( 0.000 1.730 0.000) 1.730 2.168 ( 0.000 -0.549 0.000) 0.549 2.190 ( 0.000 1.540 0.000) 1.540 2.222 ( 0.000 0.342 0.000) 0.342 2.323 ( 0.000 2.996 0.000) 2.996 2.339 ( 0.000 -4.609 0.000) 4.609 2.378 ( 0.000 0.467 0.000) 0.467 2.468 ( 0.000 3.647 0.000) 3.647 2.493 ( 0.000 -0.396 0.000) 0.396 2.495 ( 0.000 -1.581 0.000) 1.581 2.540 ( 0.000 -1.118 0.000) 1.118 2.549 ( 0.000 -2.555 0.000) 2.555 2.574 ( 0.000 0.217 0.000) 0.217 2.610 ( 0.000 -5.287 0.000) 5.287 2.687 ( 0.000 -1.583 0.000) 1.583 2.689 ( 0.000 -4.134 0.000) 4.134 2.731 ( 0.000 -1.372 0.000) 1.372 2.747 ( 0.000 -2.679 0.000) 2.679 2.769 ( 0.000 -3.873 0.000) 3.873 2.786 ( 0.000 0.775 0.000) 0.775 2.815 ( 0.000 -2.889 0.000) 2.889 2.849 ( 0.000 -2.503 0.000) 2.503 2.852 ( 0.000 0.442 0.000) 0.442 2.882 ( 0.000 -1.098 0.000) 1.098 2.891 ( 0.000 -1.618 0.000) 1.618 2.925 ( 0.000 -2.785 0.000) 2.785 2.951 ( 0.000 -3.687 0.000) 3.687 2.957 ( 0.000 0.952 0.000) 0.952 2.972 ( 0.000 -0.493 0.000) 0.493 3.044 ( 0.000 -2.547 0.000) 2.547 3.108 ( 0.000 -2.501 0.000) 2.501 3.108 ( 0.000 -3.189 0.000) 3.189 3.132 ( 0.000 2.713 0.000) 2.713 3.151 ( 0.000 -1.957 0.000) 1.957 3.170 ( 0.000 -1.847 0.000) 1.847 3.183 ( 0.000 0.489 0.000) 0.489 3.199 ( 0.000 -1.656 0.000) 1.656 3.214 ( 0.000 -0.275 0.000) 0.275 3.263 ( 0.000 -1.925 0.000) 1.925 3.302 ( 0.000 2.290 0.000) 2.290 3.323 ( 0.000 -1.262 0.000) 1.262 3.352 ( 0.000 -4.757 0.000) 4.757 3.358 ( 0.000 -4.847 0.000) 4.847 3.402 ( 0.000 4.009 0.000) 4.009 3.408 ( 0.000 0.481 0.000) 0.481 3.414 ( 0.000 -1.784 0.000) 1.784 3.451 ( 0.000 -6.197 0.000) 6.197 3.509 ( 0.000 1.070 0.000) 1.070 3.554 ( 0.000 -0.722 0.000) 0.722 3.563 ( 0.000 1.451 0.000) 1.451 3.617 ( 0.000 -5.230 0.000) 5.230 3.621 ( 0.000 -0.434 0.000) 0.434 3.659 ( 0.000 2.414 0.000) 2.414 3.660 ( 0.000 -0.649 0.000) 0.649 3.677 ( 0.000 -0.178 0.000) 0.178 3.688 ( 0.000 -0.329 0.000) 0.329 3.725 ( 0.000 -1.824 0.000) 1.824 3.794 ( 0.000 0.673 0.000) 0.673 3.800 ( 0.000 -1.038 0.000) 1.038 3.831 ( 0.000 -1.813 0.000) 1.813 3.863 ( 0.000 -0.524 0.000) 0.524 3.909 ( 0.000 1.906 0.000) 1.906 3.929 ( 0.000 0.654 0.000) 0.654 3.939 ( 0.000 0.613 0.000) 0.613 3.995 ( 0.000 -0.831 0.000) 0.831 4.007 ( 0.000 2.190 0.000) 2.190 4.016 ( 0.000 2.955 0.000) 2.955 4.143 ( 0.000 3.756 0.000) 3.756 4.167 ( 0.000 1.998 0.000) 1.998 4.196 ( 0.000 1.758 0.000) 1.758 4.226 ( 0.000 1.160 0.000) 1.160 4.232 ( 0.000 -0.994 0.000) 0.994 4.303 ( 0.000 -0.255 0.000) 0.255 4.340 ( 0.000 2.264 0.000) 2.264 4.414 ( 0.000 -0.101 0.000) 0.101 4.569 ( 0.000 -0.170 0.000) 0.170 4.595 ( 0.000 1.179 0.000) 1.179 4.616 ( 0.000 0.953 0.000) 0.953 4.636 ( 0.000 0.283 0.000) 0.283 4.671 ( 0.000 1.077 0.000) 1.077 4.772 ( 0.000 1.075 0.000) 1.075 4.862 ( 0.000 -0.555 0.000) 0.555 4.867 ( 0.000 1.440 0.000) 1.440 4.973 ( 0.000 -1.626 0.000) 1.626 5.008 ( 0.000 -3.388 0.000) 3.388 5.102 ( 0.000 -1.053 0.000) 1.053 5.137 ( 0.000 -3.150 0.000) 3.150 5.156 ( 0.000 -2.833 0.000) 2.833 5.184 ( 0.000 -5.006 0.000) 5.006 5.241 ( 0.000 0.761 0.000) 0.761 5.247 ( 0.000 -6.070 0.000) 6.070 5.287 ( 0.000 1.358 0.000) 1.358 5.566 ( 0.000 1.572 0.000) 1.572 5.576 ( 0.000 0.749 0.000) 0.749 5.578 ( 0.000 1.202 0.000) 1.202 5.601 ( 0.000 0.822 0.000) 0.822 5.705 ( 0.000 -2.301 0.000) 2.301 5.732 ( 0.000 -2.238 0.000) 2.238 5.867 ( 0.000 1.255 0.000) 1.255 5.908 ( 0.000 0.212 0.000) 0.212 5.999 ( 0.000 2.427 0.000) 2.427 6.000 ( 0.000 -0.261 0.000) 0.261 6.025 ( 0.000 -0.291 0.000) 0.291 6.029 ( 0.000 1.915 0.000) 1.915 6.171 ( 0.000 0.630 0.000) 0.630 6.214 ( 0.000 0.099 0.000) 0.099 6.220 ( 0.000 -1.652 0.000) 1.652 6.247 ( 0.000 -1.381 0.000) 1.381 6.289 ( 0.000 1.495 0.000) 1.495 6.291 ( 0.000 2.041 0.000) 2.041 6.308 ( 0.000 -0.341 0.000) 0.341 6.333 ( 0.000 -0.542 0.000) 0.542 6.468 ( 0.000 1.132 0.000) 1.132 6.496 ( 0.000 0.745 0.000) 0.745 6.510 ( 0.000 1.057 0.000) 1.057 6.526 ( 0.000 0.080 0.000) 0.080 6.562 ( 0.000 0.435 0.000) 0.435 6.589 ( 0.000 -1.347 0.000) 1.347 6.664 ( 0.000 0.550 0.000) 0.550 6.669 ( 0.000 0.895 0.000) 0.895 6.677 ( 0.000 0.602 0.000) 0.602 6.691 ( 0.000 0.220 0.000) 0.220 6.727 ( 0.000 -0.133 0.000) 0.133 6.741 ( 0.000 0.989 0.000) 0.989 6.751 ( 0.000 -0.976 0.000) 0.976 6.792 ( 0.000 0.687 0.000) 0.687 6.817 ( 0.000 1.139 0.000) 1.139 6.838 ( 0.000 1.017 0.000) 1.017 6.873 ( 0.000 1.183 0.000) 1.183 6.892 ( 0.000 1.586 0.000) 1.586 6.969 ( 0.000 0.963 0.000) 0.963 6.980 ( 0.000 1.471 0.000) 1.471 6.988 ( 0.000 1.583 0.000) 1.583 6.992 ( 0.000 1.274 0.000) 1.274 7.017 ( 0.000 0.774 0.000) 0.774 7.035 ( 0.000 1.251 0.000) 1.251 7.046 ( 0.000 0.034 0.000) 0.034 7.074 ( 0.000 -0.365 0.000) 0.365 7.122 ( 0.000 -0.965 0.000) 0.965 7.148 ( 0.000 -0.246 0.000) 0.246 7.316 ( 0.000 -1.688 0.000) 1.688 7.384 ( 0.000 1.644 0.000) 1.644 7.405 ( 0.000 -2.582 0.000) 2.582 7.428 ( 0.000 -1.691 0.000) 1.691 7.524 ( 0.000 -2.057 0.000) 2.057 7.549 ( 0.000 -1.625 0.000) 1.625 ======================= Grid point 6 (5/28) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 16.266 12.209 0.531) 20.345 0.669 ( 15.087 16.610 0.650) 22.449 0.978 ( 18.835 18.691 -0.855) 26.549 1.082 ( 7.697 9.299 -1.525) 12.167 1.121 ( -4.376 7.346 -0.342) 8.557 1.212 ( 2.587 4.621 -3.410) 6.299 1.229 ( -2.251 -2.009 5.470) 6.247 1.318 ( -12.898 5.858 0.341) 14.170 1.396 ( -7.350 1.485 -1.787) 7.708 1.495 ( -12.654 2.836 -1.078) 13.012 1.663 ( -2.722 0.733 -0.496) 2.863 1.690 ( -0.830 2.881 -0.227) 3.006 1.719 ( 4.567 1.023 -0.890) 4.764 1.762 ( -1.828 3.290 1.886) 4.209 1.809 ( -3.127 1.530 0.746) 3.560 1.855 ( 1.056 0.612 0.830) 1.476 1.915 ( 4.386 3.552 -1.059) 5.742 1.973 ( 1.272 2.053 1.213) 2.703 1.998 ( 7.898 -2.789 -1.214) 8.463 2.034 ( 3.889 0.551 -1.773) 4.310 2.058 ( 2.847 0.541 1.163) 3.123 2.112 ( 0.181 2.897 -0.408) 2.931 2.132 ( -1.521 1.253 0.141) 1.976 2.177 ( 2.808 0.158 1.360) 3.124 2.219 ( 3.052 -2.089 1.443) 3.970 2.273 ( -2.320 2.403 1.355) 3.605 2.282 ( 4.184 1.038 0.137) 4.313 2.328 ( -0.740 -1.892 -0.174) 2.039 2.395 ( -1.565 1.773 0.614) 2.443 2.417 ( -2.472 -1.891 -2.150) 3.783 2.438 ( 0.640 -0.195 -0.477) 0.822 2.471 ( -3.968 2.194 -1.382) 4.740 2.564 ( -1.137 -1.584 3.123) 3.682 2.571 ( -0.074 -5.727 -1.782) 5.998 2.586 ( -3.655 -2.069 0.190) 4.204 2.612 ( -1.147 -1.863 0.104) 2.191 2.648 ( 1.201 -2.412 -0.048) 2.695 2.689 ( -1.522 -1.059 1.436) 2.345 2.727 ( -1.464 -2.577 -0.187) 2.970 2.736 ( -1.467 -2.800 0.459) 3.194 2.754 ( 2.309 -2.728 0.855) 3.675 2.777 ( -3.413 -0.935 0.429) 3.564 2.794 ( -0.008 -2.449 -1.896) 3.097 2.830 ( -3.733 -3.480 -1.403) 5.293 2.856 ( 0.693 2.279 -0.653) 2.470 2.868 ( 0.562 -0.998 1.264) 1.706 2.892 ( -0.913 -0.619 0.144) 1.112 2.922 ( 2.394 1.447 -0.164) 2.802 2.933 ( 2.394 -2.115 0.592) 3.249 2.972 ( 1.548 -2.743 0.629) 3.212 2.996 ( 1.021 -2.043 0.357) 2.311 3.043 ( -3.650 -2.706 1.080) 4.670 3.064 ( 0.382 -2.213 -1.054) 2.481 3.079 ( -3.701 -2.462 0.177) 4.448 3.112 ( -0.680 -1.155 0.016) 1.340 3.143 ( -0.083 -3.790 -0.572) 3.834 3.171 ( 2.437 1.165 -1.359) 3.024 3.188 ( -0.796 -2.814 1.402) 3.243 3.197 ( -0.100 0.012 0.648) 0.656 3.228 ( -4.398 -1.177 -1.221) 4.713 3.262 ( 1.822 1.404 -0.828) 2.445 3.280 ( -0.922 -1.340 0.329) 1.660 3.322 ( -2.514 0.166 -0.773) 2.635 3.346 ( 0.930 -2.764 -0.832) 3.033 3.350 ( -0.696 -2.966 -1.117) 3.245 3.390 ( -2.740 0.834 -0.197) 2.871 3.397 ( 2.501 -0.858 0.567) 2.704 3.436 ( -1.813 -4.021 -0.564) 4.447 3.446 ( -0.389 -0.679 1.453) 1.650 3.489 ( -1.458 0.099 0.483) 1.539 3.496 ( -1.864 -0.557 3.585) 4.079 3.542 ( -1.848 0.751 0.012) 1.995 3.584 ( -1.112 -2.786 -1.471) 3.341 3.608 ( -4.227 1.845 0.238) 4.618 3.619 ( -0.110 0.552 -1.514) 1.615 3.638 ( -2.705 -2.503 -2.611) 4.517 3.667 ( -1.116 1.232 -1.792) 2.444 3.725 ( 0.740 -2.462 -1.874) 3.181 3.737 ( -0.552 -2.345 -0.440) 2.449 3.792 ( 1.810 0.334 0.201) 1.852 3.813 ( 1.564 -0.750 -1.863) 2.546 3.821 ( 0.606 1.309 -0.034) 1.443 3.889 ( -0.940 0.317 -0.501) 1.112 3.916 ( -2.229 1.149 2.544) 3.572 3.957 ( 1.903 1.888 -0.268) 2.694 3.964 ( 3.071 0.102 1.388) 3.371 3.991 ( -0.851 2.362 1.341) 2.846 3.998 ( 4.625 1.803 0.364) 4.977 4.082 ( -5.697 0.056 3.854) 6.878 4.090 ( 2.760 0.379 1.838) 3.338 4.157 ( 0.529 1.148 1.415) 1.897 4.176 ( 0.637 1.294 -1.125) 1.829 4.206 ( -1.616 -0.662 1.869) 2.558 4.269 ( 1.657 0.930 -0.208) 1.912 4.290 ( 2.380 1.940 -1.474) 3.406 4.338 ( -0.888 1.980 0.641) 2.262 4.517 ( 4.134 -0.117 -2.755) 4.970 4.562 ( 1.036 -0.950 -0.642) 1.546 4.582 ( 1.113 1.971 -3.138) 3.869 4.629 ( 0.665 0.806 -1.041) 1.475 4.649 ( 0.448 0.416 2.459) 2.534 4.673 ( 0.037 0.809 1.555) 1.753 4.766 ( 0.169 1.192 -1.101) 1.631 4.819 ( -3.122 1.207 0.655) 3.411 4.916 ( 1.954 -0.121 -1.376) 2.393 4.929 ( -3.572 -1.119 1.737) 4.127 5.067 ( 4.165 -3.184 1.192) 5.376 5.108 ( 2.005 -1.809 -1.467) 3.073 5.136 ( -0.795 -2.852 1.258) 3.217 5.157 ( -0.194 -2.917 0.091) 2.925 5.206 ( -0.224 -2.595 -0.977) 2.782 5.241 ( -1.201 -3.068 0.747) 3.378 5.282 ( 4.064 -1.290 -1.021) 4.385 5.311 ( 5.360 -1.045 0.370) 5.474 5.541 ( -1.879 0.385 -0.148) 1.924 5.572 ( -0.993 -0.045 0.008) 0.994 5.598 ( 0.730 0.786 -0.215) 1.094 5.605 ( 0.802 0.484 0.140) 0.947 5.689 ( -2.769 -2.131 -0.443) 3.522 5.715 ( -0.717 -1.429 0.696) 1.744 5.856 ( -1.206 0.568 -0.305) 1.367 5.904 ( -0.477 -0.513 0.255) 0.745 5.986 ( -0.229 0.440 0.143) 0.516 5.999 ( 0.031 1.174 -0.355) 1.227 6.037 ( 1.032 1.162 0.110) 1.558 6.058 ( 1.875 2.040 0.079) 2.771 6.164 ( -0.871 1.492 0.193) 1.738 6.209 ( -1.064 0.865 -0.058) 1.373 6.229 ( 0.977 -1.348 -0.071) 1.666 6.247 ( 0.147 -1.418 0.020) 1.426 6.270 ( -1.174 0.765 -0.275) 1.428 6.275 ( -1.311 0.780 0.079) 1.528 6.338 ( 1.860 -0.874 0.508) 2.117 6.351 ( 1.612 -0.493 -0.355) 1.722 6.427 ( -2.379 0.289 0.432) 2.435 6.438 ( -2.716 -0.403 -0.547) 2.799 6.542 ( 1.542 2.045 -0.062) 2.562 6.566 ( 0.873 1.990 0.081) 2.174 6.584 ( 2.172 -0.089 -0.034) 2.174 6.613 ( 1.596 -1.996 0.018) 2.556 6.648 ( -1.073 0.833 -0.165) 1.368 6.676 ( 0.333 -0.765 0.181) 0.853 6.696 ( 0.872 -0.936 -0.136) 1.286 6.707 ( 2.001 1.120 0.388) 2.325 6.717 ( 0.062 0.522 -0.060) 0.529 6.742 ( -0.046 0.663 0.157) 0.683 6.772 ( 0.213 -0.313 0.276) 0.469 6.787 ( 0.141 0.464 -0.593) 0.766 6.815 ( -0.675 0.821 -0.070) 1.065 6.856 ( 1.605 -0.465 0.396) 1.717 6.891 ( 1.624 0.602 0.176) 1.741 6.905 ( 1.207 0.881 -0.008) 1.494 6.949 ( -1.534 0.893 0.046) 1.775 6.964 ( -0.712 1.662 0.130) 1.813 6.977 ( -0.473 1.325 0.013) 1.407 7.008 ( -0.613 0.648 -0.184) 0.911 7.022 ( -0.206 1.446 -0.632) 1.592 7.038 ( 1.228 -0.096 0.589) 1.366 7.069 ( 0.857 -0.497 -0.024) 0.991 7.085 ( 1.831 0.154 -0.102) 1.840 7.122 ( -0.252 0.106 0.665) 0.719 7.135 ( -0.444 -1.070 -0.269) 1.190 7.307 ( -0.795 -1.978 -0.272) 2.149 7.386 ( -1.815 -3.183 0.278) 3.675 7.392 ( 0.632 1.244 -0.311) 1.429 7.420 ( -0.559 -0.609 -0.251) 0.864 7.516 ( -0.716 -1.305 0.616) 1.611 7.525 ( -1.540 0.064 -1.137) 1.915 ======================= Grid point 7 (6/28) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -0.000 9.401 0.000) 9.401 0.872 ( 0.000 8.336 -0.000) 8.336 0.932 ( 0.000 12.444 -0.000) 12.444 0.993 ( -0.000 9.960 0.000) 9.960 1.156 ( 0.000 -2.924 0.000) 2.924 1.239 ( -0.000 2.778 -0.000) 2.778 1.272 ( 0.000 7.674 -0.000) 7.674 1.306 ( -0.000 1.291 0.000) 1.291 1.437 ( 0.000 3.067 0.000) 3.067 1.489 ( -0.000 1.965 -0.000) 1.965 1.512 ( 0.000 8.063 0.000) 8.063 1.563 ( 0.000 7.150 0.000) 7.150 1.710 ( 0.000 6.051 -0.000) 6.051 1.749 ( -0.000 3.072 0.000) 3.072 1.801 ( 0.000 1.781 -0.000) 1.781 1.830 ( -0.000 1.264 0.000) 1.264 1.977 ( 0.000 -0.952 -0.000) 0.952 1.991 ( 0.000 8.891 0.000) 8.891 2.029 ( 0.000 -6.273 -0.000) 6.273 2.082 ( 0.000 2.311 0.000) 2.311 2.093 ( 0.000 2.016 -0.000) 2.016 2.127 ( 0.000 -3.001 -0.000) 3.001 2.172 ( 0.000 0.807 -0.000) 0.807 2.191 ( 0.000 0.804 -0.000) 0.804 2.253 ( 0.000 0.309 0.000) 0.309 2.289 ( 0.000 0.940 -0.000) 0.940 2.308 ( -0.000 5.442 0.000) 5.442 2.359 ( 0.000 -3.848 0.000) 3.848 2.398 ( -0.000 0.546 -0.000) 0.546 2.413 ( 0.000 0.580 -0.000) 0.580 2.416 ( 0.000 0.286 -0.000) 0.286 2.433 ( -0.000 0.915 0.000) 0.915 2.462 ( 0.000 -1.707 -0.000) 1.707 2.520 ( 0.000 -2.443 -0.000) 2.443 2.571 ( 0.000 -4.336 0.000) 4.336 2.613 ( -0.000 -3.405 0.000) 3.405 2.649 ( 0.000 -3.086 -0.000) 3.086 2.687 ( 0.000 0.464 0.000) 0.464 2.704 ( 0.000 -6.335 0.000) 6.335 2.718 ( -0.000 -4.231 -0.000) 4.231 2.757 ( 0.000 -2.905 0.000) 2.905 2.763 ( -0.000 -0.621 -0.000) 0.621 2.777 ( 0.000 -3.551 -0.000) 3.551 2.814 ( 0.000 -1.815 0.000) 1.815 2.868 ( 0.000 -2.450 0.000) 2.450 2.901 ( 0.000 -0.329 -0.000) 0.329 2.909 ( -0.000 -0.608 0.000) 0.608 2.947 ( 0.000 -1.803 -0.000) 1.803 2.951 ( 0.000 -0.385 -0.000) 0.385 2.990 ( 0.000 -1.173 -0.000) 1.173 2.999 ( -0.000 -2.376 0.000) 2.376 3.011 ( -0.000 1.399 -0.000) 1.399 3.070 ( 0.000 -3.557 -0.000) 3.557 3.078 ( -0.000 4.005 -0.000) 4.005 3.101 ( -0.000 -3.586 -0.000) 3.586 3.115 ( 0.000 -1.416 0.000) 1.416 3.154 ( 0.000 -2.140 -0.000) 2.140 3.179 ( 0.000 -3.763 0.000) 3.763 3.206 ( 0.000 -5.756 0.000) 5.756 3.209 ( 0.000 -0.784 -0.000) 0.784 3.259 ( 0.000 0.800 -0.000) 0.800 3.267 ( -0.000 0.230 0.000) 0.230 3.292 ( 0.000 -1.016 0.000) 1.016 3.328 ( 0.000 2.508 -0.000) 2.508 3.359 ( -0.000 -0.263 0.000) 0.263 3.390 ( 0.000 -3.895 0.000) 3.895 3.399 ( 0.000 0.315 0.000) 0.315 3.416 ( 0.000 -4.915 -0.000) 4.915 3.436 ( -0.000 3.110 -0.000) 3.110 3.478 ( 0.000 -1.076 -0.000) 1.076 3.514 ( -0.000 0.772 -0.000) 0.772 3.522 ( 0.000 2.795 0.000) 2.795 3.543 ( 0.000 1.237 0.000) 1.237 3.568 ( 0.000 -2.310 0.000) 2.310 3.597 ( 0.000 -1.909 0.000) 1.909 3.600 ( -0.000 -1.242 -0.000) 1.242 3.681 ( 0.000 -2.182 -0.000) 2.182 3.709 ( 0.000 -1.369 0.000) 1.369 3.755 ( 0.000 -1.301 -0.000) 1.301 3.782 ( 0.000 0.304 0.000) 0.304 3.820 ( 0.000 0.532 -0.000) 0.532 3.854 ( 0.000 0.505 0.000) 0.505 3.898 ( -0.000 1.518 0.000) 1.518 3.901 ( 0.000 2.817 0.000) 2.817 3.941 ( 0.000 -1.195 -0.000) 1.195 3.971 ( 0.000 1.218 0.000) 1.218 4.008 ( 0.000 -1.167 0.000) 1.167 4.022 ( -0.000 -0.720 -0.000) 0.720 4.080 ( -0.000 2.771 0.000) 2.771 4.083 ( 0.000 0.313 -0.000) 0.313 4.165 ( 0.000 -1.057 -0.000) 1.057 4.170 ( -0.000 0.477 0.000) 0.477 4.236 ( -0.000 1.205 0.000) 1.205 4.248 ( 0.000 4.040 -0.000) 4.040 4.300 ( 0.000 2.446 -0.000) 2.446 4.405 ( 0.000 0.549 -0.000) 0.549 4.491 ( 0.000 -0.125 0.000) 0.125 4.583 ( 0.000 -0.354 0.000) 0.354 4.599 ( 0.000 -1.261 0.000) 1.261 4.637 ( 0.000 1.190 -0.000) 1.190 4.659 ( 0.000 -0.052 0.000) 0.052 4.695 ( 0.000 1.882 0.000) 1.882 4.769 ( 0.000 2.297 -0.000) 2.297 4.807 ( -0.000 1.253 0.000) 1.253 4.852 ( 0.000 0.058 -0.000) 0.058 4.937 ( 0.000 0.517 0.000) 0.517 5.101 ( 0.000 -3.521 -0.000) 3.521 5.121 ( 0.000 -3.271 -0.000) 3.271 5.150 ( 0.000 -2.848 -0.000) 2.848 5.171 ( 0.000 -0.888 0.000) 0.888 5.184 ( 0.000 -3.110 0.000) 3.110 5.211 ( 0.000 -1.189 0.000) 1.189 5.347 ( 0.000 -2.257 0.000) 2.257 5.407 ( 0.000 0.073 -0.000) 0.073 5.498 ( 0.000 -2.295 0.000) 2.295 5.552 ( 0.000 -2.055 -0.000) 2.055 5.610 ( 0.000 0.615 -0.000) 0.615 5.620 ( -0.000 0.681 -0.000) 0.681 5.636 ( 0.000 -0.748 -0.000) 0.748 5.712 ( 0.000 -0.650 -0.000) 0.650 5.839 ( 0.000 0.214 0.000) 0.214 5.898 ( 0.000 -1.037 0.000) 1.037 5.986 ( 0.000 0.297 0.000) 0.297 6.003 ( 0.000 0.827 0.000) 0.827 6.047 ( 0.000 1.834 0.000) 1.834 6.082 ( 0.000 1.692 0.000) 1.692 6.148 ( 0.000 3.034 -0.000) 3.034 6.192 ( 0.000 3.035 -0.000) 3.035 6.248 ( 0.000 -1.820 -0.000) 1.820 6.252 ( -0.000 0.219 0.000) 0.219 6.254 ( 0.000 -2.082 -0.000) 2.082 6.255 ( 0.000 0.822 0.000) 0.822 6.358 ( 0.000 -1.162 0.000) 1.162 6.379 ( -0.000 -0.512 0.000) 0.512 6.387 ( 0.000 -0.214 0.000) 0.214 6.419 ( 0.000 -1.240 -0.000) 1.240 6.555 ( 0.000 2.976 -0.000) 2.976 6.573 ( 0.000 2.614 0.000) 2.614 6.608 ( 0.000 -0.581 0.000) 0.581 6.630 ( 0.000 -1.803 0.000) 1.803 6.631 ( -0.000 0.400 -0.000) 0.400 6.681 ( 0.000 -1.549 -0.000) 1.549 6.697 ( 0.000 -1.257 -0.000) 1.257 6.732 ( 0.000 0.649 -0.000) 0.649 6.739 ( 0.000 -1.295 -0.000) 1.295 6.740 ( -0.000 0.860 0.000) 0.860 6.758 ( 0.000 2.600 -0.000) 2.600 6.796 ( 0.000 -0.504 -0.000) 0.504 6.803 ( 0.000 0.935 0.000) 0.935 6.869 ( 0.000 0.185 0.000) 0.185 6.914 ( 0.000 -0.944 0.000) 0.944 6.926 ( -0.000 -0.197 0.000) 0.197 6.927 ( 0.000 1.049 -0.000) 1.049 6.956 ( 0.000 2.331 0.000) 2.331 6.970 ( 0.000 1.378 -0.000) 1.378 7.000 ( 0.000 0.794 0.000) 0.794 7.020 ( 0.000 1.560 -0.000) 1.560 7.049 ( 0.000 -0.102 0.000) 0.102 7.070 ( 0.000 0.561 -0.000) 0.561 7.099 ( 0.000 -0.681 -0.000) 0.681 7.125 ( 0.000 -0.317 -0.000) 0.317 7.142 ( 0.000 -1.239 0.000) 1.239 7.298 ( 0.000 -2.320 0.000) 2.320 7.362 ( 0.000 -4.184 0.000) 4.184 7.402 ( 0.000 1.458 0.000) 1.458 7.412 ( 0.000 -0.094 0.000) 0.094 7.506 ( 0.000 -0.401 -0.000) 0.401 7.512 ( 0.000 0.269 0.000) 0.269 ======================= Grid point 10 (7/28) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 16.499 0.000) 16.499 0.890 ( 0.000 18.407 0.000) 18.407 1.168 ( 0.000 6.119 0.000) 6.119 1.204 ( 0.000 6.168 0.000) 6.168 1.245 ( 0.000 5.733 0.000) 5.733 1.382 ( 0.000 17.320 0.000) 17.320 1.433 ( 0.000 11.880 0.000) 11.880 1.597 ( 0.000 -1.111 0.000) 1.111 1.644 ( 0.000 2.689 0.000) 2.689 1.656 ( 0.000 3.984 0.000) 3.984 1.718 ( 0.000 2.733 0.000) 2.733 1.735 ( 0.000 6.014 0.000) 6.014 1.747 ( 0.000 0.164 0.000) 0.164 1.769 ( 0.000 0.433 0.000) 0.433 1.800 ( 0.000 -1.777 0.000) 1.777 1.885 ( 0.000 5.633 0.000) 5.633 1.886 ( 0.000 6.445 0.000) 6.445 1.921 ( 0.000 -2.092 0.000) 2.092 1.964 ( 0.000 1.255 0.000) 1.255 2.057 ( 0.000 2.179 0.000) 2.179 2.072 ( 0.000 0.738 0.000) 0.738 2.083 ( 0.000 3.284 0.000) 3.284 2.149 ( 0.000 -4.080 0.000) 4.080 2.153 ( 0.000 0.065 0.000) 0.065 2.198 ( 0.000 -2.245 0.000) 2.245 2.204 ( 0.000 3.099 0.000) 3.099 2.290 ( 0.000 -2.675 0.000) 2.675 2.323 ( 0.000 0.605 0.000) 0.605 2.371 ( 0.000 -0.107 0.000) 0.107 2.420 ( 0.000 -3.094 0.000) 3.094 2.469 ( 0.000 -3.483 0.000) 3.483 2.483 ( 0.000 -1.987 0.000) 1.987 2.491 ( 0.000 -3.386 0.000) 3.386 2.518 ( 0.000 0.327 0.000) 0.327 2.562 ( 0.000 -0.949 0.000) 0.949 2.595 ( 0.000 3.978 0.000) 3.978 2.625 ( 0.000 -3.988 0.000) 3.988 2.648 ( 0.000 -6.652 0.000) 6.652 2.657 ( 0.000 -0.338 0.000) 0.338 2.692 ( 0.000 -3.494 0.000) 3.494 2.712 ( 0.000 -0.238 0.000) 0.238 2.739 ( 0.000 -4.870 0.000) 4.870 2.788 ( 0.000 0.166 0.000) 0.166 2.794 ( 0.000 -0.486 0.000) 0.486 2.828 ( 0.000 -1.203 0.000) 1.203 2.847 ( 0.000 -1.468 0.000) 1.468 2.871 ( 0.000 -2.046 0.000) 2.046 2.884 ( 0.000 -1.066 0.000) 1.066 2.925 ( 0.000 1.938 0.000) 1.938 2.958 ( 0.000 -1.287 0.000) 1.287 3.000 ( 0.000 0.403 0.000) 0.403 3.007 ( 0.000 -2.159 0.000) 2.159 3.030 ( 0.000 -1.146 0.000) 1.146 3.054 ( 0.000 -2.359 0.000) 2.359 3.082 ( 0.000 -0.958 0.000) 0.958 3.106 ( 0.000 -2.908 0.000) 2.908 3.136 ( 0.000 -1.766 0.000) 1.766 3.178 ( 0.000 -6.112 0.000) 6.112 3.186 ( 0.000 -3.117 0.000) 3.117 3.190 ( 0.000 -0.376 0.000) 0.376 3.229 ( 0.000 -0.522 0.000) 0.522 3.254 ( 0.000 -3.821 0.000) 3.821 3.294 ( 0.000 2.004 0.000) 2.004 3.312 ( 0.000 3.245 0.000) 3.245 3.331 ( 0.000 -2.813 0.000) 2.813 3.339 ( 0.000 -3.424 0.000) 3.424 3.368 ( 0.000 -2.779 0.000) 2.779 3.390 ( 0.000 -0.040 0.000) 0.040 3.453 ( 0.000 -8.079 0.000) 8.079 3.478 ( 0.000 3.215 0.000) 3.215 3.487 ( 0.000 -1.028 0.000) 1.028 3.566 ( 0.000 -0.608 0.000) 0.608 3.584 ( 0.000 -4.322 0.000) 4.322 3.591 ( 0.000 1.504 0.000) 1.504 3.618 ( 0.000 -0.759 0.000) 0.759 3.676 ( 0.000 -5.139 0.000) 5.139 3.698 ( 0.000 -0.279 0.000) 0.279 3.712 ( 0.000 4.549 0.000) 4.549 3.749 ( 0.000 1.019 0.000) 1.019 3.761 ( 0.000 1.138 0.000) 1.138 3.806 ( 0.000 -1.389 0.000) 1.389 3.814 ( 0.000 2.713 0.000) 2.713 3.843 ( 0.000 -1.630 0.000) 1.630 3.913 ( 0.000 0.442 0.000) 0.442 3.939 ( 0.000 0.047 0.000) 0.047 3.981 ( 0.000 -0.075 0.000) 0.075 3.984 ( 0.000 2.550 0.000) 2.550 4.077 ( 0.000 2.639 0.000) 2.639 4.083 ( 0.000 3.174 0.000) 3.174 4.147 ( 0.000 -2.474 0.000) 2.474 4.196 ( 0.000 0.083 0.000) 0.083 4.233 ( 0.000 2.355 0.000) 2.355 4.246 ( 0.000 1.256 0.000) 1.256 4.265 ( 0.000 1.248 0.000) 1.248 4.312 ( 0.000 1.409 0.000) 1.409 4.366 ( 0.000 0.200 0.000) 0.200 4.462 ( 0.000 4.865 0.000) 4.865 4.580 ( 0.000 1.210 0.000) 1.210 4.610 ( 0.000 0.665 0.000) 0.665 4.637 ( 0.000 0.672 0.000) 0.672 4.654 ( 0.000 0.689 0.000) 0.689 4.702 ( 0.000 1.948 0.000) 1.948 4.799 ( 0.000 1.287 0.000) 1.287 4.838 ( 0.000 -2.036 0.000) 2.036 4.856 ( 0.000 -1.791 0.000) 1.791 4.901 ( 0.000 -4.752 0.000) 4.752 4.993 ( 0.000 1.159 0.000) 1.159 5.032 ( 0.000 -5.683 0.000) 5.683 5.060 ( 0.000 -6.103 0.000) 6.103 5.069 ( 0.000 -1.533 0.000) 1.533 5.089 ( 0.000 -5.066 0.000) 5.066 5.105 ( 0.000 -4.449 0.000) 4.449 5.293 ( 0.000 3.993 0.000) 3.993 5.328 ( 0.000 2.847 0.000) 2.847 5.592 ( 0.000 -0.818 0.000) 0.818 5.601 ( 0.000 1.540 0.000) 1.540 5.617 ( 0.000 0.932 0.000) 0.932 5.626 ( 0.000 1.392 0.000) 1.392 5.642 ( 0.000 -2.874 0.000) 2.874 5.665 ( 0.000 -2.011 0.000) 2.011 5.886 ( 0.000 0.819 0.000) 0.819 5.911 ( 0.000 0.185 0.000) 0.185 5.986 ( 0.000 -1.118 0.000) 1.118 6.009 ( 0.000 -1.356 0.000) 1.356 6.036 ( 0.000 0.620 0.000) 0.620 6.059 ( 0.000 0.565 0.000) 0.565 6.168 ( 0.000 -3.119 0.000) 3.119 6.196 ( 0.000 -3.250 0.000) 3.250 6.218 ( 0.000 3.583 0.000) 3.583 6.242 ( 0.000 2.691 0.000) 2.691 6.301 ( 0.000 -0.245 0.000) 0.245 6.307 ( 0.000 0.362 0.000) 0.362 6.325 ( 0.000 -0.193 0.000) 0.193 6.331 ( 0.000 1.234 0.000) 1.234 6.465 ( 0.000 -2.555 0.000) 2.555 6.485 ( 0.000 -2.821 0.000) 2.821 6.530 ( 0.000 2.045 0.000) 2.045 6.549 ( 0.000 -0.922 0.000) 0.922 6.553 ( 0.000 2.543 0.000) 2.543 6.573 ( 0.000 0.034 0.000) 0.034 6.657 ( 0.000 -1.331 0.000) 1.331 6.668 ( 0.000 -1.444 0.000) 1.444 6.675 ( 0.000 -0.055 0.000) 0.055 6.720 ( 0.000 1.930 0.000) 1.930 6.730 ( 0.000 -0.890 0.000) 0.890 6.742 ( 0.000 1.594 0.000) 1.594 6.779 ( 0.000 1.937 0.000) 1.937 6.800 ( 0.000 -0.171 0.000) 0.171 6.846 ( 0.000 1.408 0.000) 1.408 6.870 ( 0.000 1.879 0.000) 1.879 6.906 ( 0.000 1.029 0.000) 1.029 6.917 ( 0.000 0.523 0.000) 0.523 6.994 ( 0.000 1.310 0.000) 1.310 7.013 ( 0.000 1.030 0.000) 1.030 7.017 ( 0.000 0.910 0.000) 0.910 7.018 ( 0.000 0.713 0.000) 0.713 7.027 ( 0.000 -0.910 0.000) 0.910 7.034 ( 0.000 0.674 0.000) 0.674 7.057 ( 0.000 -0.928 0.000) 0.928 7.068 ( 0.000 1.425 0.000) 1.425 7.118 ( 0.000 1.346 0.000) 1.346 7.180 ( 0.000 2.482 0.000) 2.482 7.250 ( 0.000 -3.672 0.000) 3.672 7.326 ( 0.000 -3.902 0.000) 3.902 7.422 ( 0.000 0.883 0.000) 0.883 7.427 ( 0.000 2.024 0.000) 2.024 7.498 ( 0.000 -0.336 0.000) 0.336 7.513 ( 0.000 -1.432 0.000) 1.432 ======================= Grid point 11 (8/28) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 11.169 13.749 1.265) 17.759 1.015 ( 10.699 15.525 1.396) 18.906 1.168 ( 0.136 5.125 -2.133) 5.553 1.216 ( 0.359 4.186 0.115) 4.202 1.307 ( 1.316 8.589 -2.829) 9.138 1.352 ( -0.018 8.652 -2.416) 8.983 1.412 ( -3.282 13.272 3.433) 14.096 1.547 ( -3.454 11.255 0.110) 11.774 1.583 ( -1.680 11.027 0.336) 11.159 1.602 ( -7.572 6.940 -0.641) 10.291 1.664 ( -0.678 -0.093 0.643) 0.939 1.712 ( 1.777 -1.324 -2.359) 3.237 1.744 ( -1.166 2.265 -1.805) 3.122 1.804 ( 1.591 0.586 3.680) 4.052 1.824 ( 2.849 -1.229 -0.094) 3.104 1.840 ( -0.955 -0.323 1.096) 1.489 1.919 ( -1.456 -4.997 1.772) 5.498 1.991 ( -2.783 -0.930 -2.575) 3.904 2.001 ( -2.298 1.796 -0.086) 2.918 2.053 ( 5.190 1.546 -2.148) 5.826 2.099 ( 4.117 3.437 2.137) 5.773 2.118 ( 1.622 0.270 0.831) 1.843 2.165 ( 4.482 0.141 0.307) 4.495 2.192 ( 4.746 1.681 0.578) 5.068 2.226 ( 3.469 -3.591 2.559) 5.610 2.244 ( 3.514 4.842 -0.026) 5.983 2.315 ( 0.341 2.177 0.769) 2.333 2.329 ( 3.243 -1.815 -1.614) 4.052 2.367 ( 0.282 0.335 0.539) 0.695 2.371 ( -2.920 -3.035 -3.674) 5.589 2.441 ( -3.654 1.326 1.434) 4.143 2.458 ( 2.090 -4.248 -2.641) 5.421 2.527 ( -0.319 0.101 0.709) 0.784 2.542 ( -0.378 0.082 0.962) 1.037 2.565 ( -1.636 -2.348 1.704) 3.331 2.593 ( -1.716 -2.246 0.176) 2.832 2.595 ( 1.832 -2.438 -0.328) 3.067 2.623 ( -3.624 -1.007 -1.215) 3.953 2.640 ( -2.105 -2.826 -0.247) 3.532 2.696 ( 0.135 -3.995 2.132) 4.530 2.737 ( -1.130 -1.594 0.165) 1.961 2.741 ( -3.493 0.900 -1.631) 3.959 2.755 ( -0.692 -1.409 -0.241) 1.588 2.771 ( 0.051 -1.908 1.934) 2.717 2.814 ( -0.824 -2.777 -1.215) 3.141 2.841 ( 0.488 -0.530 -1.762) 1.904 2.871 ( 0.697 -3.581 0.104) 3.650 2.898 ( 2.078 -1.737 2.117) 3.438 2.915 ( -2.832 -0.543 -0.049) 2.884 2.952 ( -1.714 -1.722 0.547) 2.490 2.995 ( -0.109 -1.516 -0.573) 1.624 3.012 ( -1.549 -1.096 -1.148) 2.218 3.028 ( -0.968 0.093 1.477) 1.768 3.030 ( -1.969 0.705 -0.790) 2.236 3.050 ( 0.501 -1.715 1.840) 2.565 3.093 ( 0.087 0.388 0.232) 0.461 3.124 ( -1.265 -1.712 0.171) 2.135 3.148 ( -1.267 -5.573 -0.196) 5.718 3.177 ( 3.305 -0.636 -1.321) 3.616 3.210 ( -1.673 -0.719 -0.516) 1.893 3.234 ( 1.193 -1.651 1.624) 2.605 3.246 ( -2.098 -2.773 0.366) 3.496 3.269 ( -0.899 -1.452 1.170) 2.070 3.319 ( -1.223 -1.159 -3.337) 3.738 3.330 ( -0.903 -0.898 -0.396) 1.334 3.346 ( 0.912 -2.982 -0.575) 3.171 3.387 ( 0.041 0.820 -0.050) 0.822 3.410 ( -1.765 0.321 -1.036) 2.072 3.424 ( 1.010 -1.620 1.158) 2.233 3.465 ( 0.267 -3.626 1.276) 3.853 3.476 ( -0.481 -1.145 0.337) 1.287 3.522 ( -1.856 1.965 -0.712) 2.795 3.555 ( -3.059 -3.502 0.167) 4.653 3.572 ( 2.056 0.127 -1.898) 2.801 3.621 ( -2.473 -1.911 1.697) 3.557 3.655 ( -2.631 -2.246 -1.425) 3.741 3.659 ( -2.834 -0.729 0.639) 2.995 3.683 ( -2.584 -0.015 -1.504) 2.990 3.720 ( 1.209 1.029 -1.644) 2.286 3.779 ( -0.514 -1.700 0.221) 1.789 3.796 ( 1.654 -2.487 -0.317) 3.004 3.829 ( 1.435 1.955 -1.700) 2.962 3.896 ( -0.102 -0.260 -1.152) 1.185 3.946 ( 1.285 1.259 -1.756) 2.514 3.960 ( 0.404 0.255 1.088) 1.189 3.991 ( -1.673 -0.689 1.673) 2.464 4.039 ( 3.451 1.504 0.292) 3.776 4.051 ( -1.061 2.660 1.512) 3.238 4.077 ( -1.483 0.566 1.310) 2.058 4.112 ( -2.415 2.471 3.752) 5.101 4.156 ( -0.977 -0.535 -1.539) 1.899 4.213 ( -1.233 1.935 2.677) 3.526 4.231 ( 2.032 1.945 0.527) 2.862 4.307 ( 4.500 2.131 0.251) 4.986 4.327 ( 2.133 1.031 -1.316) 2.711 4.375 ( 0.086 1.501 0.035) 1.504 4.516 ( 0.704 0.622 -0.175) 0.955 4.564 ( -0.427 0.877 -1.180) 1.531 4.605 ( -1.298 -0.218 -0.826) 1.554 4.644 ( 0.482 -0.056 -0.163) 0.512 4.674 ( 3.996 2.215 -1.358) 4.767 4.703 ( -0.482 2.128 1.198) 2.490 4.793 ( -0.090 0.894 -1.422) 1.682 4.827 ( -0.811 -0.664 0.935) 1.405 4.868 ( -0.480 -3.390 -0.192) 3.429 4.928 ( 1.721 -0.795 0.641) 2.001 5.003 ( 1.294 -1.565 0.497) 2.091 5.049 ( 2.931 -3.709 -0.795) 4.793 5.069 ( 0.008 -4.733 0.123) 4.734 5.086 ( -0.422 -1.285 1.236) 1.832 5.112 ( 3.270 -5.353 0.571) 6.298 5.154 ( 3.942 -3.501 -0.986) 5.364 5.294 ( 0.319 2.471 -0.618) 2.567 5.328 ( 1.715 2.067 0.334) 2.706 5.558 ( -4.550 0.346 -0.432) 4.583 5.569 ( -3.220 -1.411 0.258) 3.525 5.615 ( 0.410 0.629 0.715) 1.037 5.626 ( 0.647 0.182 -0.682) 0.958 5.633 ( -1.051 -1.334 -1.500) 2.266 5.673 ( 0.323 -1.375 1.512) 2.069 5.873 ( -1.143 1.188 -0.193) 1.660 5.902 ( -0.813 0.435 0.116) 0.929 5.981 ( -0.250 -0.820 0.169) 0.874 5.997 ( -0.500 -1.051 -0.204) 1.182 6.048 ( 0.639 -0.521 -0.175) 0.843 6.073 ( 0.891 -0.573 0.218) 1.081 6.166 ( -0.226 -2.969 0.037) 2.978 6.189 ( -0.515 -3.239 -0.024) 3.280 6.234 ( 1.697 3.491 0.071) 3.882 6.256 ( 1.209 3.001 -0.032) 3.236 6.298 ( -0.607 0.893 -0.061) 1.082 6.311 ( 0.058 1.309 -0.213) 1.327 6.330 ( 0.439 0.392 0.655) 0.880 6.341 ( 1.760 -0.172 -0.370) 1.807 6.428 ( -2.548 -0.196 -0.570) 2.619 6.446 ( -3.381 0.628 0.524) 3.478 6.545 ( 1.200 -1.685 -0.052) 2.070 6.560 ( 1.280 -1.831 0.032) 2.234 6.586 ( 3.030 0.890 0.067) 3.159 6.608 ( 2.063 0.746 -0.003) 2.193 6.649 ( -0.890 -1.236 -0.308) 1.554 6.656 ( -0.563 -1.808 0.049) 1.894 6.676 ( -0.715 -0.101 -0.350) 0.802 6.714 ( -0.600 -0.566 0.390) 0.912 6.730 ( 0.022 1.635 0.205) 1.648 6.744 ( 0.257 -0.033 0.051) 0.264 6.791 ( 0.945 1.760 0.395) 2.036 6.813 ( 1.163 0.499 -0.067) 1.268 6.840 ( -0.701 1.394 -0.330) 1.595 6.861 ( -0.825 1.264 0.007) 1.509 6.902 ( -0.457 -0.284 0.082) 0.544 6.917 ( 0.367 0.499 0.059) 0.622 6.972 ( -1.222 1.153 0.187) 1.690 7.009 ( -0.306 1.052 -0.395) 1.165 7.012 ( -0.327 2.002 0.327) 2.055 7.025 ( 0.219 1.149 -0.240) 1.194 7.037 ( 0.466 -0.245 0.196) 0.562 7.044 ( 0.650 -0.393 -0.195) 0.785 7.055 ( -0.033 -0.153 0.093) 0.182 7.081 ( 0.980 0.516 -0.097) 1.111 7.123 ( 0.484 1.343 -0.228) 1.446 7.174 ( -0.325 2.635 0.119) 2.657 7.244 ( -0.617 -3.328 0.076) 3.386 7.313 ( -1.170 -3.020 0.022) 3.239 7.420 ( -0.097 0.920 -0.187) 0.944 7.430 ( 0.197 1.495 0.111) 1.512 7.494 ( -0.324 -0.434 0.416) 0.683 7.506 ( -0.563 -1.093 -0.449) 1.309 ======================= Grid point 12 (9/28) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -0.000 9.251 -0.000) 9.251 1.092 ( 0.000 6.900 0.000) 6.900 1.122 ( 0.000 9.854 0.000) 9.854 1.212 ( 0.000 8.024 -0.000) 8.024 1.284 ( 0.000 10.055 0.000) 10.055 1.295 ( -0.000 11.563 -0.000) 11.563 1.482 ( 0.000 11.497 -0.000) 11.497 1.527 ( -0.000 12.799 0.000) 12.799 1.533 ( -0.000 6.378 -0.000) 6.378 1.549 ( 0.000 4.090 -0.000) 4.090 1.659 ( 0.000 2.648 0.000) 2.648 1.727 ( 0.000 6.070 0.000) 6.070 1.761 ( 0.000 1.188 -0.000) 1.188 1.801 ( -0.000 0.661 0.000) 0.661 1.827 ( 0.000 -2.698 -0.000) 2.698 1.880 ( -0.000 0.877 0.000) 0.877 1.888 ( -0.000 -5.598 -0.000) 5.598 1.914 ( 0.000 -0.842 -0.000) 0.842 1.970 ( 0.000 -4.861 -0.000) 4.861 2.096 ( 0.000 -1.436 -0.000) 1.436 2.118 ( -0.000 1.485 0.000) 1.485 2.152 ( 0.000 3.047 -0.000) 3.047 2.228 ( -0.000 -1.659 0.000) 1.659 2.251 ( 0.000 4.449 -0.000) 4.449 2.295 ( 0.000 -4.708 0.000) 4.708 2.302 ( 0.000 -0.922 0.000) 0.922 2.316 ( -0.000 3.810 -0.000) 3.810 2.353 ( 0.000 3.299 0.000) 3.299 2.366 ( 0.000 -2.590 0.000) 2.590 2.416 ( -0.000 1.641 -0.000) 1.641 2.430 ( 0.000 -0.209 0.000) 0.209 2.461 ( -0.000 -0.073 -0.000) 0.073 2.484 ( 0.000 7.756 0.000) 7.756 2.516 ( -0.000 -3.506 0.000) 3.506 2.550 ( 0.000 -0.633 -0.000) 0.633 2.551 ( 0.000 -2.403 0.000) 2.403 2.583 ( -0.000 3.490 -0.000) 3.490 2.600 ( -0.000 -2.620 -0.000) 2.620 2.608 ( 0.000 -2.489 0.000) 2.489 2.681 ( 0.000 -2.106 -0.000) 2.106 2.710 ( 0.000 -2.956 0.000) 2.956 2.715 ( 0.000 0.153 -0.000) 0.153 2.737 ( 0.000 -3.504 -0.000) 3.504 2.778 ( 0.000 -4.216 0.000) 4.216 2.786 ( 0.000 -3.171 0.000) 3.171 2.866 ( 0.000 -6.236 -0.000) 6.236 2.886 ( 0.271 -3.459 -0.097) 3.471 2.886 ( -0.271 -0.843 0.097) 0.891 2.923 ( 0.000 -1.708 -0.000) 1.708 2.927 ( 0.000 -4.199 0.000) 4.199 2.946 ( -0.000 0.697 -0.000) 0.697 3.013 ( 0.000 -1.382 0.000) 1.382 3.016 ( 0.000 -1.628 -0.000) 1.628 3.059 ( 0.000 0.275 -0.000) 0.275 3.082 ( -0.000 0.323 0.000) 0.323 3.089 ( 0.000 -1.969 -0.000) 1.969 3.126 ( 0.000 -1.490 0.000) 1.490 3.133 ( 0.000 1.463 -0.000) 1.463 3.173 ( 0.000 -6.506 0.000) 6.506 3.194 ( 0.000 0.719 0.000) 0.719 3.225 ( 0.000 1.152 0.000) 1.152 3.264 ( 0.000 -3.203 0.000) 3.203 3.272 ( -0.000 -0.164 -0.000) 0.164 3.277 ( -0.000 0.480 0.000) 0.480 3.290 ( 0.000 -2.638 0.000) 2.638 3.354 ( 0.000 -1.051 -0.000) 1.051 3.389 ( 0.000 -1.717 -0.000) 1.717 3.390 ( 0.000 0.171 0.000) 0.171 3.440 ( 0.000 -3.107 0.000) 3.107 3.464 ( 0.000 0.150 -0.000) 0.150 3.506 ( -0.000 -0.861 0.000) 0.861 3.509 ( 0.000 -0.343 -0.000) 0.343 3.561 ( 0.000 0.332 -0.000) 0.332 3.566 ( -0.000 -0.854 0.000) 0.854 3.589 ( -0.000 -2.200 0.000) 2.200 3.612 ( 0.000 -0.086 0.000) 0.086 3.626 ( -0.000 -0.811 -0.000) 0.811 3.667 ( 0.000 -0.553 -0.000) 0.553 3.748 ( -0.000 -4.009 0.000) 4.009 3.749 ( 0.000 -0.176 -0.000) 0.176 3.826 ( 0.000 -2.590 0.000) 2.590 3.838 ( -0.000 1.038 -0.000) 1.038 3.912 ( -0.000 -1.081 0.000) 1.081 3.922 ( 0.000 0.453 -0.000) 0.453 3.947 ( 0.000 1.728 -0.000) 1.728 3.970 ( -0.000 1.489 0.000) 1.489 3.997 ( 0.000 -0.919 -0.000) 0.919 4.065 ( 0.000 -1.305 -0.000) 1.305 4.071 ( 0.000 2.840 0.000) 2.840 4.132 ( 0.000 1.111 -0.000) 1.111 4.154 ( -0.000 0.518 -0.000) 0.518 4.204 ( 0.000 2.374 -0.000) 2.374 4.266 ( -0.000 1.807 0.000) 1.807 4.333 ( 0.000 2.686 0.000) 2.686 4.349 ( 0.000 2.055 -0.000) 2.055 4.423 ( 0.000 1.234 -0.000) 1.234 4.501 ( 0.000 1.062 0.000) 1.062 4.572 ( 0.000 -0.888 -0.000) 0.888 4.578 ( -0.000 -0.357 0.000) 0.357 4.638 ( -0.000 -0.904 0.000) 0.904 4.680 ( 0.000 2.162 0.000) 2.162 4.745 ( 0.000 2.078 0.000) 2.078 4.810 ( 0.000 -0.117 0.000) 0.117 4.819 ( -0.000 -0.030 -0.000) 0.030 4.837 ( 0.000 -1.213 -0.000) 1.213 4.943 ( -0.000 -0.512 -0.000) 0.512 5.029 ( 0.000 -2.523 -0.000) 2.523 5.063 ( 0.000 -5.018 -0.000) 5.018 5.065 ( -0.000 -0.970 -0.000) 0.970 5.104 ( -0.000 -2.930 0.000) 2.930 5.144 ( 0.000 -1.431 -0.000) 1.431 5.179 ( 0.000 -1.598 -0.000) 1.598 5.314 ( 0.000 -0.394 0.000) 0.394 5.402 ( 0.000 -0.308 -0.000) 0.308 5.462 ( -0.000 -1.504 0.000) 1.504 5.526 ( 0.000 -0.784 -0.000) 0.784 5.610 ( 0.000 -1.215 -0.000) 1.215 5.629 ( 0.000 0.460 -0.000) 0.460 5.637 ( 0.000 1.268 -0.000) 1.268 5.673 ( 0.000 -2.257 0.000) 2.257 5.859 ( 0.000 1.705 0.000) 1.705 5.893 ( 0.000 0.670 0.000) 0.670 5.980 ( 0.000 -0.892 0.000) 0.892 5.995 ( 0.000 -1.252 0.000) 1.252 6.053 ( 0.000 -0.980 -0.000) 0.980 6.081 ( 0.000 -1.231 0.000) 1.231 6.163 ( 0.000 -2.971 0.000) 2.971 6.184 ( 0.000 -3.453 0.000) 3.453 6.262 ( -0.000 2.995 0.000) 2.995 6.270 ( 0.000 2.878 -0.000) 2.878 6.283 ( 0.000 1.932 0.000) 1.932 6.306 ( 0.000 2.829 0.000) 2.829 6.345 ( 0.000 0.232 0.000) 0.232 6.384 ( -0.000 0.287 0.000) 0.287 6.387 ( 0.000 1.346 -0.000) 1.346 6.398 ( 0.000 -0.167 -0.000) 0.167 6.561 ( 0.000 -1.527 0.000) 1.527 6.577 ( 0.000 -2.163 0.000) 2.163 6.628 ( 0.000 -1.805 0.000) 1.805 6.631 ( -0.000 2.674 -0.000) 2.674 6.642 ( 0.000 -2.192 -0.000) 2.192 6.644 ( -0.000 1.579 0.000) 1.579 6.655 ( -0.000 -2.172 -0.000) 2.172 6.702 ( 0.000 -1.804 0.000) 1.804 6.732 ( 0.000 0.724 0.000) 0.724 6.747 ( 0.000 -0.050 -0.000) 0.050 6.813 ( -0.000 2.449 -0.000) 2.449 6.814 ( 0.000 0.015 0.000) 0.015 6.837 ( 0.000 3.056 -0.000) 3.056 6.847 ( 0.000 -1.192 -0.000) 1.192 6.896 ( 0.000 -0.858 0.000) 0.858 6.927 ( 0.000 -0.151 0.000) 0.151 6.959 ( 0.000 1.770 0.000) 1.770 7.006 ( -0.000 1.320 0.000) 1.320 7.007 ( 0.000 1.610 -0.000) 1.610 7.029 ( 0.000 2.539 -0.000) 2.539 7.042 ( 0.000 -0.246 -0.000) 0.246 7.051 ( 0.000 -1.501 -0.000) 1.501 7.053 ( 0.000 0.421 0.000) 0.421 7.089 ( 0.000 0.301 0.000) 0.301 7.128 ( 0.000 1.466 -0.000) 1.466 7.175 ( 0.000 2.469 -0.000) 2.469 7.234 ( 0.000 -3.138 0.000) 3.138 7.299 ( 0.000 -2.000 0.000) 2.000 7.419 ( 0.000 0.784 0.000) 0.784 7.432 ( 0.000 1.163 -0.000) 1.163 7.490 ( 0.000 -0.567 0.000) 0.567 7.500 ( 0.000 -0.771 0.000) 0.771 ======================= Grid point 15 (10/28) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.000 15.677 0.000) 15.677 1.235 ( 0.000 13.065 0.000) 13.065 1.264 ( 0.000 0.377 0.000) 0.377 1.380 ( 0.000 6.697 0.000) 6.697 1.399 ( 0.000 10.688 0.000) 10.688 1.445 ( 0.000 -9.983 0.000) 9.983 1.515 ( 0.000 -3.134 0.000) 3.134 1.614 ( 0.000 -9.051 0.000) 9.051 1.648 ( 0.000 3.240 0.000) 3.240 1.694 ( 0.000 -3.695 0.000) 3.695 1.734 ( 0.000 3.511 0.000) 3.511 1.740 ( 0.000 0.736 0.000) 0.736 1.750 ( 0.000 -0.648 0.000) 0.648 1.814 ( 0.000 8.165 0.000) 8.165 1.823 ( 0.000 -2.250 0.000) 2.250 1.894 ( 0.000 3.225 0.000) 3.225 1.997 ( 0.000 1.360 0.000) 1.360 1.999 ( 0.000 1.949 0.000) 1.949 2.038 ( 0.000 3.911 0.000) 3.911 2.067 ( 0.000 0.464 0.000) 0.464 2.120 ( 0.000 -0.665 0.000) 0.665 2.120 ( 0.000 -0.656 0.000) 0.656 2.133 ( 0.000 3.692 0.000) 3.692 2.150 ( 0.000 -0.157 0.000) 0.157 2.211 ( 0.000 4.765 0.000) 4.765 2.245 ( 0.000 1.525 0.000) 1.525 2.316 ( 0.000 2.488 0.000) 2.488 2.334 ( 0.000 -2.857 0.000) 2.857 2.371 ( 0.000 1.061 0.000) 1.061 2.394 ( 0.000 -0.241 0.000) 0.241 2.395 ( 0.000 -2.663 0.000) 2.663 2.443 ( 0.000 2.786 0.000) 2.786 2.464 ( 0.000 -1.494 0.000) 1.494 2.492 ( 0.000 -4.196 0.000) 4.196 2.498 ( 0.000 -4.895 0.000) 4.895 2.545 ( 0.000 -5.571 0.000) 5.571 2.559 ( 0.000 -0.823 0.000) 0.823 2.599 ( 0.000 0.297 0.000) 0.297 2.620 ( 0.000 -3.384 0.000) 3.384 2.637 ( 0.000 -0.946 0.000) 0.946 2.708 ( 0.000 2.454 0.000) 2.454 2.761 ( 0.000 4.159 0.000) 4.159 2.772 ( 0.000 -1.197 0.000) 1.197 2.796 ( 0.000 0.425 0.000) 0.425 2.820 ( 0.000 -1.164 0.000) 1.164 2.821 ( 0.000 2.802 0.000) 2.802 2.857 ( 0.000 -3.302 0.000) 3.302 2.869 ( 0.000 -0.898 0.000) 0.898 2.875 ( 0.000 2.002 0.000) 2.002 2.918 ( 0.000 -2.824 0.000) 2.824 2.948 ( 0.000 -0.749 0.000) 0.749 3.004 ( 0.000 -7.088 0.000) 7.088 3.022 ( 0.000 -0.125 0.000) 0.125 3.062 ( 0.000 -0.996 0.000) 0.996 3.076 ( 0.000 0.998 0.000) 0.998 3.087 ( 0.000 -0.475 0.000) 0.475 3.103 ( 0.000 1.239 0.000) 1.239 3.125 ( 0.000 1.490 0.000) 1.490 3.127 ( 0.000 -1.455 0.000) 1.455 3.164 ( 0.000 -2.109 0.000) 2.109 3.199 ( 0.000 3.337 0.000) 3.337 3.226 ( 0.000 -1.746 0.000) 1.746 3.242 ( 0.000 -1.497 0.000) 1.497 3.285 ( 0.000 -3.665 0.000) 3.665 3.303 ( 0.000 -2.295 0.000) 2.295 3.330 ( 0.000 -2.615 0.000) 2.615 3.387 ( 0.000 2.806 0.000) 2.806 3.391 ( 0.000 5.619 0.000) 5.619 3.422 ( 0.000 0.921 0.000) 0.921 3.451 ( 0.000 -3.826 0.000) 3.826 3.496 ( 0.000 -3.124 0.000) 3.124 3.512 ( 0.000 3.248 0.000) 3.248 3.568 ( 0.000 1.427 0.000) 1.427 3.576 ( 0.000 -1.463 0.000) 1.463 3.598 ( 0.000 -4.367 0.000) 4.367 3.614 ( 0.000 -1.632 0.000) 1.632 3.679 ( 0.000 -2.098 0.000) 2.098 3.690 ( 0.000 -0.790 0.000) 0.790 3.765 ( 0.000 -0.141 0.000) 0.141 3.771 ( 0.000 -0.456 0.000) 0.456 3.827 ( 0.000 0.938 0.000) 0.938 3.831 ( 0.000 1.917 0.000) 1.917 3.888 ( 0.000 3.401 0.000) 3.401 3.939 ( 0.000 -0.449 0.000) 0.449 3.944 ( 0.000 1.566 0.000) 1.566 3.969 ( 0.000 -1.271 0.000) 1.271 4.037 ( 0.000 2.900 0.000) 2.900 4.105 ( 0.000 -1.620 0.000) 1.620 4.130 ( 0.000 2.016 0.000) 2.016 4.142 ( 0.000 2.635 0.000) 2.635 4.174 ( 0.000 -1.896 0.000) 1.896 4.215 ( 0.000 -3.629 0.000) 3.629 4.267 ( 0.000 0.926 0.000) 0.926 4.280 ( 0.000 0.116 0.000) 0.116 4.348 ( 0.000 1.563 0.000) 1.563 4.367 ( 0.000 -0.153 0.000) 0.153 4.578 ( 0.000 3.577 0.000) 3.577 4.602 ( 0.000 0.265 0.000) 0.265 4.632 ( 0.000 1.211 0.000) 1.211 4.637 ( 0.000 -0.176 0.000) 0.176 4.671 ( 0.000 2.395 0.000) 2.395 4.761 ( 0.000 3.743 0.000) 3.743 4.764 ( 0.000 -4.622 0.000) 4.622 4.821 ( 0.000 -2.061 0.000) 2.061 4.822 ( 0.000 0.769 0.000) 0.769 4.849 ( 0.000 2.173 0.000) 2.173 4.908 ( 0.000 -7.036 0.000) 7.036 4.938 ( 0.000 -5.308 0.000) 5.308 4.982 ( 0.000 -1.214 0.000) 1.214 4.996 ( 0.000 -1.104 0.000) 1.104 5.055 ( 0.000 0.238 0.000) 0.238 5.067 ( 0.000 -0.881 0.000) 0.881 5.401 ( 0.000 5.823 0.000) 5.823 5.412 ( 0.000 4.798 0.000) 4.798 5.518 ( 0.000 -4.790 0.000) 4.790 5.528 ( 0.000 -5.745 0.000) 5.745 5.629 ( 0.000 1.109 0.000) 1.109 5.643 ( 0.000 0.008 0.000) 0.008 5.656 ( 0.000 1.281 0.000) 1.281 5.670 ( 0.000 0.221 0.000) 0.221 5.915 ( 0.000 1.933 0.000) 1.933 5.925 ( 0.000 1.205 0.000) 1.205 5.954 ( 0.000 -1.707 0.000) 1.707 5.967 ( 0.000 -2.358 0.000) 2.358 6.049 ( 0.000 1.203 0.000) 1.203 6.072 ( 0.000 1.234 0.000) 1.234 6.097 ( 0.000 -3.152 0.000) 3.152 6.122 ( 0.000 -3.292 0.000) 3.292 6.297 ( 0.000 2.428 0.000) 2.428 6.301 ( 0.000 0.148 0.000) 0.148 6.305 ( 0.000 2.431 0.000) 2.431 6.315 ( 0.000 1.467 0.000) 1.467 6.326 ( 0.000 0.168 0.000) 0.168 6.351 ( 0.000 1.392 0.000) 1.392 6.388 ( 0.000 -3.994 0.000) 3.994 6.414 ( 0.000 -3.605 0.000) 3.605 6.544 ( 0.000 0.154 0.000) 0.154 6.553 ( 0.000 -0.254 0.000) 0.254 6.568 ( 0.000 -0.180 0.000) 0.180 6.576 ( 0.000 -0.629 0.000) 0.629 6.650 ( 0.000 0.427 0.000) 0.427 6.663 ( 0.000 2.173 0.000) 2.173 6.666 ( 0.000 -0.688 0.000) 0.688 6.708 ( 0.000 -1.474 0.000) 1.474 6.754 ( 0.000 1.267 0.000) 1.267 6.782 ( 0.000 -1.348 0.000) 1.348 6.783 ( 0.000 1.864 0.000) 1.864 6.804 ( 0.000 0.152 0.000) 0.152 6.872 ( 0.000 0.965 0.000) 0.965 6.892 ( 0.000 -1.104 0.000) 1.104 6.907 ( 0.000 1.254 0.000) 1.254 6.922 ( 0.000 -0.435 0.000) 0.435 7.012 ( 0.000 0.789 0.000) 0.789 7.014 ( 0.000 -0.261 0.000) 0.261 7.019 ( 0.000 0.160 0.000) 0.160 7.027 ( 0.000 0.081 0.000) 0.081 7.032 ( 0.000 0.012 0.000) 0.012 7.039 ( 0.000 -0.412 0.000) 0.412 7.066 ( 0.000 1.316 0.000) 1.316 7.083 ( 0.000 -0.079 0.000) 0.079 7.157 ( 0.000 1.907 0.000) 1.907 7.193 ( 0.000 -1.716 0.000) 1.716 7.230 ( 0.000 1.914 0.000) 1.914 7.265 ( 0.000 -1.836 0.000) 1.836 7.446 ( 0.000 1.017 0.000) 1.017 7.455 ( 0.000 0.342 0.000) 0.342 7.497 ( 0.000 -0.038 0.000) 0.038 7.498 ( 0.000 0.104 0.000) 0.104 ======================= Grid point 16 (11/28) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 6.446 14.174 1.171) 15.615 1.289 ( 1.680 4.824 2.165) 5.548 1.319 ( 6.851 10.092 -0.609) 12.213 1.371 ( -0.734 8.194 -3.180) 8.820 1.426 ( 1.971 3.080 0.123) 3.659 1.487 ( -1.189 -0.706 -1.852) 2.311 1.493 ( 4.844 -5.911 -3.543) 8.424 1.590 ( -2.984 -3.511 -0.738) 4.667 1.643 ( -1.293 1.411 0.383) 1.952 1.680 ( -1.639 0.115 1.514) 2.235 1.708 ( -0.267 -3.639 1.062) 3.800 1.754 ( -0.973 -3.806 3.734) 5.420 1.760 ( 1.012 0.961 -0.111) 1.400 1.793 ( -1.201 -0.882 0.845) 1.713 1.811 ( -0.027 8.396 0.392) 8.405 1.874 ( -1.028 3.289 -0.048) 3.446 1.953 ( -2.585 5.534 2.525) 6.609 1.971 ( -2.750 1.784 -1.437) 3.579 2.033 ( -2.377 1.116 -2.130) 3.381 2.064 ( -0.867 -0.070 -0.325) 0.929 2.135 ( -0.100 -0.573 -1.560) 1.665 2.159 ( 4.668 0.470 1.356) 4.884 2.184 ( 4.625 2.743 0.153) 5.380 2.206 ( 3.478 1.173 -1.183) 3.856 2.215 ( 1.588 1.440 1.891) 2.858 2.301 ( 4.521 -0.158 0.496) 4.551 2.322 ( 0.046 0.638 0.255) 0.688 2.347 ( -0.234 -1.025 -2.659) 2.860 2.352 ( 0.350 -0.180 -0.110) 0.409 2.389 ( 1.205 1.516 -0.739) 2.073 2.422 ( 1.711 1.535 -0.911) 2.472 2.446 ( 2.265 -3.768 2.109) 4.876 2.454 ( -0.303 -1.344 2.886) 3.198 2.486 ( -0.574 -3.415 0.405) 3.487 2.522 ( 1.542 -1.226 -0.986) 2.203 2.546 ( 0.342 -3.324 -0.102) 3.343 2.566 ( 0.554 -0.699 -1.624) 1.853 2.581 ( -1.257 -1.580 0.221) 2.031 2.623 ( -0.221 -0.660 -0.605) 0.922 2.637 ( 0.361 -4.379 0.379) 4.410 2.698 ( -1.250 0.887 0.845) 1.751 2.718 ( -4.691 -0.020 -0.290) 4.700 2.752 ( -4.418 0.120 0.562) 4.455 2.766 ( -1.917 -0.594 0.825) 2.169 2.786 ( -1.891 0.702 -0.449) 2.066 2.809 ( -1.393 1.661 1.786) 2.809 2.847 ( -2.480 -3.121 -0.524) 4.020 2.863 ( -0.002 -0.164 -2.586) 2.591 2.886 ( -0.086 0.021 -0.610) 0.617 2.909 ( -1.444 -0.242 1.359) 1.998 2.973 ( 0.951 -0.588 -0.340) 1.169 2.989 ( -0.313 -3.876 -0.195) 3.894 3.024 ( 0.895 -0.277 0.943) 1.330 3.040 ( 0.148 1.209 -1.598) 2.009 3.077 ( 0.815 2.611 -1.045) 2.929 3.093 ( -0.527 1.868 1.426) 2.409 3.109 ( -0.513 0.179 0.367) 0.655 3.118 ( 0.259 -1.758 2.533) 3.094 3.152 ( -0.232 -1.414 -2.964) 3.293 3.171 ( 1.817 -1.547 0.305) 2.406 3.205 ( 0.629 0.226 0.746) 1.002 3.228 ( -0.795 -1.425 -2.056) 2.625 3.259 ( 0.940 0.704 -2.001) 2.320 3.283 ( 1.394 -1.839 0.326) 2.330 3.290 ( 1.211 0.264 -1.414) 1.880 3.355 ( 2.256 -1.891 1.644) 3.372 3.381 ( -3.610 -0.259 -0.450) 3.647 3.396 ( 1.321 1.817 1.389) 2.641 3.424 ( -1.386 -0.250 -1.084) 1.777 3.446 ( -1.078 -2.261 3.210) 4.071 3.455 ( -0.476 0.689 2.712) 2.839 3.488 ( -1.562 1.891 -0.085) 2.454 3.524 ( -1.998 -0.769 3.482) 4.088 3.560 ( -3.546 -2.231 0.401) 4.208 3.599 ( -1.961 -1.261 3.514) 4.217 3.619 ( -2.048 -0.536 -2.155) 3.021 3.631 ( -1.216 -0.773 -1.066) 1.792 3.670 ( -0.881 -3.632 -0.300) 3.749 3.716 ( 0.799 1.206 -4.779) 4.993 3.750 ( -2.084 0.114 -1.665) 2.670 3.782 ( -4.380 0.551 -1.981) 4.839 3.822 ( 1.079 -2.449 -3.193) 4.166 3.908 ( -0.393 1.241 -0.749) 1.502 3.934 ( 1.283 -1.398 -3.669) 4.131 3.976 ( -1.243 1.376 0.501) 1.921 3.991 ( 0.951 0.523 1.245) 1.652 4.052 ( 1.617 0.993 1.443) 2.384 4.086 ( -3.212 -0.978 2.215) 4.022 4.114 ( -2.323 2.049 1.156) 3.306 4.137 ( -0.093 -0.727 -0.973) 1.218 4.181 ( -1.771 3.282 3.190) 4.908 4.232 ( -0.960 -0.800 1.880) 2.257 4.271 ( 4.072 1.671 0.866) 4.486 4.303 ( 5.715 -1.492 0.024) 5.907 4.367 ( 1.849 2.121 -1.044) 3.002 4.394 ( 2.530 -0.155 -0.641) 2.614 4.558 ( -2.378 2.649 0.502) 3.595 4.581 ( -2.404 0.729 -0.265) 2.525 4.589 ( -1.063 -0.892 -0.084) 1.390 4.621 ( -1.922 -1.870 0.680) 2.767 4.717 ( 3.209 1.775 -1.670) 4.030 4.750 ( 0.001 1.249 0.233) 1.270 4.774 ( -1.311 -2.329 -0.498) 2.719 4.795 ( 0.732 -2.188 0.510) 2.363 4.839 ( 0.269 2.708 -0.480) 2.763 4.917 ( 3.809 1.419 0.265) 4.073 4.945 ( -0.227 -6.006 0.181) 6.013 4.980 ( 3.433 -3.706 -0.552) 5.082 5.007 ( 2.507 0.739 0.507) 2.662 5.028 ( 5.756 -1.609 0.537) 6.001 5.075 ( 2.160 0.387 0.740) 2.316 5.103 ( 4.257 -1.751 -1.046) 4.721 5.377 ( -2.687 4.832 -0.235) 5.534 5.396 ( -1.038 4.088 0.216) 4.223 5.492 ( -3.517 -4.611 -0.580) 5.828 5.505 ( -1.834 -4.715 0.082) 5.060 5.617 ( -1.214 1.057 -0.780) 1.788 5.633 ( -0.337 -0.111 -0.081) 0.364 5.651 ( -0.531 1.145 0.002) 1.263 5.667 ( -0.339 -0.147 1.041) 1.105 5.910 ( -0.431 2.142 -0.138) 2.189 5.923 ( -0.151 1.459 0.087) 1.469 5.953 ( -0.191 -1.745 0.110) 1.758 5.962 ( -0.337 -2.047 -0.118) 2.078 6.045 ( -0.277 0.902 -0.118) 0.951 6.068 ( -0.196 0.772 0.158) 0.812 6.093 ( -0.382 -3.257 0.011) 3.279 6.114 ( -0.573 -3.222 0.029) 3.273 6.290 ( -0.055 0.999 -0.013) 1.000 6.302 ( -0.236 -0.344 -0.086) 0.426 6.316 ( 0.326 1.804 -0.036) 1.834 6.334 ( 0.127 -0.290 0.010) 0.317 6.342 ( 2.803 2.763 0.324) 3.950 6.368 ( 2.384 2.613 -0.167) 3.541 6.406 ( 1.422 -2.263 -0.062) 2.674 6.428 ( 1.034 -2.329 -0.022) 2.549 6.527 ( -0.777 0.369 -0.200) 0.883 6.550 ( -1.087 0.461 0.187) 1.195 6.561 ( -0.075 -2.231 -0.028) 2.232 6.582 ( 0.030 -2.110 0.085) 2.112 6.640 ( -0.789 0.703 -0.115) 1.063 6.656 ( -0.523 0.156 -0.139) 0.563 6.666 ( -0.329 0.250 -0.285) 0.502 6.691 ( -1.334 -1.240 0.381) 1.861 6.762 ( 0.665 1.583 -0.074) 1.718 6.781 ( 0.068 2.251 -0.008) 2.252 6.799 ( 1.112 -1.202 0.090) 1.641 6.813 ( 0.874 -0.179 0.318) 0.947 6.867 ( -0.696 0.877 -0.054) 1.121 6.881 ( -0.790 -0.592 0.179) 1.004 6.898 ( -0.863 0.979 -0.137) 1.312 6.914 ( -0.498 -0.623 0.062) 0.800 6.998 ( -0.788 1.103 -0.008) 1.356 7.008 ( -0.203 -0.291 0.040) 0.357 7.016 ( -0.081 -0.477 0.095) 0.493 7.025 ( -0.569 -0.814 -0.180) 1.009 7.047 ( 0.959 0.718 0.096) 1.202 7.055 ( 0.850 0.107 -0.185) 0.876 7.075 ( 0.910 1.762 -0.110) 1.987 7.095 ( 0.972 0.016 -0.204) 0.993 7.157 ( 0.103 1.641 -0.074) 1.645 7.189 ( -0.395 -1.509 0.398) 1.610 7.227 ( -0.269 1.887 -0.032) 1.906 7.263 ( -0.131 -1.755 -0.031) 1.760 7.442 ( -0.305 0.933 -0.159) 0.994 7.451 ( -0.368 0.233 0.179) 0.471 7.493 ( -0.362 0.125 -0.054) 0.387 7.495 ( -0.287 -0.014 0.002) 0.288 ======================= Grid point 17 (12/28) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.000 9.651 -0.000) 9.651 1.268 ( 0.000 10.574 -0.000) 10.574 1.367 ( 0.000 8.102 0.000) 8.102 1.378 ( 0.000 7.402 -0.000) 7.402 1.429 ( 0.000 3.094 0.000) 3.094 1.507 ( 0.000 1.150 0.000) 1.150 1.555 ( 0.000 -4.077 0.000) 4.077 1.565 ( 0.000 -4.000 -0.000) 4.000 1.641 ( 0.000 -3.328 0.000) 3.328 1.654 ( 0.000 -4.043 -0.000) 4.043 1.679 ( 0.000 5.101 -0.000) 5.101 1.729 ( 0.000 -1.643 0.000) 1.643 1.769 ( 0.000 3.794 0.000) 3.794 1.817 ( 0.000 1.891 0.000) 1.891 1.819 ( -0.000 3.514 -0.000) 3.514 1.888 ( -0.000 -1.018 0.000) 1.018 1.891 ( 0.000 3.028 -0.000) 3.028 1.925 ( -0.000 0.347 -0.000) 0.347 1.994 ( 0.000 5.660 0.000) 5.660 2.052 ( 0.000 -1.518 -0.000) 1.518 2.158 ( 0.000 1.500 0.000) 1.500 2.181 ( -0.000 3.559 -0.000) 3.559 2.223 ( 0.000 -3.388 0.000) 3.388 2.242 ( -0.000 2.032 -0.000) 2.032 2.251 ( 0.000 0.766 -0.000) 0.766 2.312 ( 0.000 -0.731 0.000) 0.731 2.345 ( 0.000 0.645 0.000) 0.645 2.363 ( 0.000 -3.456 -0.000) 3.456 2.381 ( 0.000 -3.537 -0.000) 3.537 2.414 ( 0.000 0.208 0.000) 0.208 2.421 ( 0.000 0.202 -0.000) 0.202 2.460 ( 0.000 2.309 0.000) 2.309 2.504 ( 0.000 4.583 0.000) 4.583 2.530 ( -0.000 -0.115 -0.000) 0.115 2.532 ( 0.000 -0.412 -0.000) 0.412 2.540 ( 0.000 -1.323 -0.000) 1.323 2.547 ( -0.000 -1.256 0.000) 1.256 2.575 ( 0.000 -7.100 0.000) 7.100 2.595 ( 0.000 -1.976 -0.000) 1.976 2.628 ( 0.000 -4.660 0.000) 4.660 2.681 ( 0.000 0.514 0.000) 0.514 2.696 ( -0.000 1.001 0.000) 1.001 2.701 ( 0.000 -3.412 -0.000) 3.412 2.733 ( 0.000 -2.400 0.000) 2.400 2.760 ( -0.000 2.695 -0.000) 2.695 2.765 ( 0.000 1.605 0.000) 1.605 2.815 ( 0.000 -2.230 -0.000) 2.230 2.839 ( 0.000 -2.054 0.000) 2.054 2.877 ( 0.000 -0.849 -0.000) 0.849 2.881 ( -0.000 -0.941 0.000) 0.941 2.985 ( 0.000 0.271 0.000) 0.271 2.991 ( 0.000 0.868 -0.000) 0.868 3.037 ( 0.000 1.766 -0.000) 1.766 3.080 ( -0.000 2.864 -0.000) 2.864 3.082 ( 0.000 1.184 0.000) 1.184 3.085 ( 0.000 -1.357 -0.000) 1.357 3.113 ( 0.000 -3.103 -0.000) 3.103 3.117 ( 0.000 0.407 0.000) 0.407 3.136 ( -0.000 2.850 -0.000) 2.850 3.156 ( 0.000 -2.487 0.000) 2.487 3.234 ( 0.000 -0.868 -0.000) 0.868 3.244 ( 0.000 0.847 -0.000) 0.847 3.272 ( 0.000 1.505 0.000) 1.505 3.310 ( 0.000 2.679 -0.000) 2.679 3.328 ( -0.000 -1.937 -0.000) 1.937 3.336 ( 0.000 2.702 -0.000) 2.702 3.359 ( 0.000 -0.528 -0.000) 0.528 3.382 ( -0.000 -1.871 0.000) 1.871 3.410 ( 0.000 -1.948 0.000) 1.948 3.416 ( -0.000 -0.119 0.000) 0.119 3.463 ( -0.000 -0.890 0.000) 0.890 3.481 ( 0.000 -3.616 0.000) 3.616 3.498 ( 0.000 -4.825 -0.000) 4.825 3.521 ( -0.000 -2.734 -0.000) 2.734 3.572 ( 0.000 2.029 0.000) 2.029 3.617 ( 0.000 -0.142 -0.000) 0.142 3.624 ( -0.000 0.498 0.000) 0.498 3.664 ( 0.000 -1.265 -0.000) 1.265 3.689 ( 0.000 0.428 0.000) 0.428 3.736 ( 0.000 -1.352 0.000) 1.352 3.791 ( 0.000 -0.733 0.000) 0.733 3.796 ( -0.000 -2.749 0.000) 2.749 3.927 ( -0.000 2.008 0.000) 2.008 3.959 ( 0.000 -0.669 -0.000) 0.669 3.964 ( 0.000 2.367 -0.000) 2.367 3.995 ( 0.000 -0.637 0.000) 0.637 3.995 ( -0.000 1.066 0.000) 1.066 4.033 ( 0.000 -1.303 -0.000) 1.303 4.106 ( 0.000 1.240 0.000) 1.240 4.131 ( 0.000 -0.770 -0.000) 0.770 4.196 ( 0.000 2.588 -0.000) 2.588 4.232 ( 0.000 -0.240 -0.000) 0.240 4.313 ( 0.000 2.120 -0.000) 2.120 4.346 ( 0.000 -0.861 0.000) 0.861 4.397 ( -0.000 2.542 -0.000) 2.542 4.438 ( 0.000 -0.631 -0.000) 0.631 4.535 ( 0.000 2.064 0.000) 2.064 4.566 ( 0.000 0.239 -0.000) 0.239 4.567 ( -0.000 -0.600 0.000) 0.600 4.598 ( 0.000 -2.679 0.000) 2.679 4.746 ( 0.000 2.481 0.000) 2.481 4.753 ( 0.000 -0.048 0.000) 0.048 4.760 ( 0.000 -2.327 -0.000) 2.327 4.806 ( 0.000 -1.864 -0.000) 1.864 4.837 ( 0.000 2.432 0.000) 2.432 4.937 ( 0.000 -5.837 -0.000) 5.837 4.942 ( 0.000 1.434 0.000) 1.434 4.990 ( 0.000 -2.379 -0.000) 2.379 5.072 ( -0.000 1.338 -0.000) 1.338 5.109 ( 0.000 2.374 -0.000) 2.374 5.111 ( -0.000 -1.833 0.000) 1.833 5.152 ( 0.000 -1.237 -0.000) 1.237 5.340 ( 0.000 2.695 -0.000) 2.695 5.412 ( 0.000 -3.350 0.000) 3.350 5.413 ( -0.000 1.916 -0.000) 1.916 5.480 ( 0.000 -3.546 0.000) 3.546 5.605 ( 0.000 0.774 0.000) 0.774 5.626 ( 0.000 -0.740 -0.000) 0.740 5.653 ( -0.000 0.425 0.000) 0.425 5.659 ( 0.000 0.375 -0.000) 0.375 5.905 ( 0.000 2.286 0.000) 2.286 5.921 ( 0.000 1.714 0.000) 1.714 5.950 ( 0.000 -1.851 0.000) 1.851 5.960 ( 0.000 -1.852 0.000) 1.852 6.042 ( 0.000 0.664 -0.000) 0.664 6.067 ( 0.000 0.523 0.000) 0.523 6.089 ( 0.000 -3.361 0.000) 3.361 6.108 ( 0.000 -3.112 0.000) 3.112 6.291 ( 0.000 0.458 0.000) 0.458 6.299 ( 0.000 -0.246 0.000) 0.246 6.319 ( 0.000 1.139 -0.000) 1.139 6.332 ( 0.000 -0.132 0.000) 0.132 6.380 ( 0.000 2.826 0.000) 2.826 6.410 ( -0.000 0.985 0.000) 0.985 6.420 ( -0.000 1.594 -0.000) 1.594 6.423 ( 0.000 1.368 0.000) 1.368 6.529 ( 0.000 -1.370 0.000) 1.370 6.545 ( -0.000 -3.732 -0.000) 3.732 6.546 ( 0.000 -0.312 0.000) 0.312 6.578 ( 0.000 -3.087 -0.000) 3.087 6.638 ( 0.000 -0.171 0.000) 0.171 6.642 ( -0.000 -0.570 0.000) 0.570 6.664 ( 0.000 0.426 -0.000) 0.426 6.675 ( 0.000 -0.815 0.000) 0.815 6.770 ( 0.000 2.143 -0.000) 2.143 6.783 ( 0.000 3.008 -0.000) 3.008 6.808 ( 0.000 -0.862 0.000) 0.862 6.829 ( 0.000 -1.144 -0.000) 1.144 6.853 ( 0.000 1.234 0.000) 1.234 6.874 ( 0.000 -1.052 0.000) 1.052 6.887 ( 0.000 1.519 -0.000) 1.519 6.911 ( 0.000 -1.051 -0.000) 1.051 6.989 ( 0.000 0.936 0.000) 0.936 7.010 ( -0.000 -1.364 0.000) 1.364 7.015 ( 0.000 -0.014 0.000) 0.014 7.016 ( -0.000 -0.204 -0.000) 0.204 7.057 ( 0.000 0.833 -0.000) 0.833 7.061 ( 0.000 0.246 0.000) 0.246 7.087 ( 0.000 2.069 0.000) 2.069 7.105 ( 0.000 0.289 -0.000) 0.289 7.160 ( 0.000 1.195 -0.000) 1.195 7.184 ( 0.000 -1.476 0.000) 1.476 7.223 ( 0.000 2.026 -0.000) 2.026 7.262 ( 0.000 -1.659 0.000) 1.659 7.438 ( 0.000 0.822 -0.000) 0.822 7.447 ( 0.000 0.137 0.000) 0.137 7.489 ( 0.000 0.231 0.000) 0.231 7.492 ( 0.000 -0.083 0.000) 0.083 ======================= Grid point 35 (13/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( -1.958 0.000 16.751) 16.865 0.445 ( 2.421 0.000 19.775) 19.923 0.675 ( 0.235 0.000 0.934) 0.963 0.727 ( -1.607 0.000 18.076) 18.147 0.810 ( -1.281 0.000 -13.281) 13.342 1.211 ( 0.141 0.000 -9.835) 9.837 1.344 ( 2.126 0.000 -1.933) 2.874 1.423 ( -2.474 0.000 -3.698) 4.449 1.570 ( 1.213 0.000 -0.192) 1.228 1.578 ( -4.779 0.000 -1.083) 4.900 1.589 ( -0.121 0.000 0.119) 0.170 1.606 ( 5.519 0.000 -1.584) 5.741 1.678 ( 3.096 0.000 1.039) 3.265 1.704 ( -4.099 0.000 -0.823) 4.181 1.798 ( 0.371 0.000 -0.833) 0.912 1.800 ( 0.358 0.000 -0.734) 0.817 1.844 ( 0.114 0.000 2.419) 2.422 1.856 ( 0.372 0.000 1.153) 1.211 1.938 ( -1.763 0.000 -2.085) 2.730 1.943 ( -0.103 0.000 -3.195) 3.197 2.110 ( 2.549 0.000 4.100) 4.828 2.125 ( 1.606 0.000 2.065) 2.616 2.169 ( -2.907 0.000 2.012) 3.535 2.187 ( -3.062 0.000 4.498) 5.441 2.211 ( -3.169 0.000 -0.215) 3.176 2.219 ( 4.957 0.000 -0.395) 4.972 2.279 ( 0.971 0.000 -2.126) 2.337 2.286 ( -0.554 0.000 -6.276) 6.301 2.340 ( 0.142 0.000 0.987) 0.997 2.369 ( -2.319 0.000 -2.415) 3.348 2.493 ( -5.209 0.000 -1.203) 5.346 2.516 ( 4.212 0.000 -1.806) 4.582 2.577 ( -1.125 0.000 1.835) 2.153 2.601 ( 3.073 0.000 0.436) 3.104 2.610 ( 6.893 0.000 5.381) 8.745 2.640 ( 2.517 0.000 -0.781) 2.635 2.675 ( 0.454 0.000 -2.198) 2.245 2.707 ( -2.091 0.000 1.013) 2.324 2.761 ( -5.130 0.000 -4.221) 6.643 2.775 ( 2.185 0.000 -1.495) 2.647 2.811 ( -1.304 0.000 2.570) 2.882 2.840 ( -2.228 0.000 0.405) 2.265 2.852 ( -1.141 0.000 1.667) 2.020 2.867 ( -2.479 0.000 -0.858) 2.623 2.868 ( 1.752 0.000 -1.560) 2.346 2.897 ( -0.534 0.000 -0.361) 0.644 2.897 ( -1.313 0.000 -2.415) 2.749 2.921 ( 4.105 0.000 -2.579) 4.848 2.961 ( 2.433 0.000 1.985) 3.140 2.981 ( -4.956 0.000 0.726) 5.009 3.027 ( 1.974 0.000 4.262) 4.697 3.046 ( 1.331 0.000 2.577) 2.901 3.118 ( -2.613 0.000 -1.519) 3.023 3.144 ( 0.976 0.000 -2.481) 2.666 3.160 ( 3.404 0.000 -0.601) 3.457 3.178 ( -3.521 0.000 -2.355) 4.236 3.184 ( 2.686 0.000 1.282) 2.976 3.237 ( -1.405 0.000 4.809) 5.010 3.247 ( -3.281 0.000 -1.682) 3.687 3.267 ( 0.454 0.000 2.168) 2.215 3.278 ( -3.582 0.000 3.060) 4.711 3.285 ( 2.647 0.000 0.019) 2.647 3.311 ( 3.200 0.000 1.391) 3.489 3.336 ( 1.942 0.000 -0.049) 1.942 3.351 ( 0.461 0.000 -3.107) 3.141 3.381 ( 2.926 0.000 -1.942) 3.512 3.452 ( 1.092 0.000 2.735) 2.944 3.490 ( 0.679 0.000 0.089) 0.684 3.494 ( -0.956 0.000 1.685) 1.937 3.504 ( -2.160 0.000 0.354) 2.189 3.566 ( -2.591 0.000 -0.946) 2.758 3.575 ( -1.544 0.000 0.480) 1.617 3.607 ( 3.045 0.000 -0.268) 3.057 3.608 ( -0.749 0.000 -2.630) 2.734 3.664 ( 4.903 0.000 -1.738) 5.201 3.672 ( -4.461 0.000 -2.220) 4.983 3.678 ( -1.970 0.000 4.590) 4.995 3.715 ( -0.553 0.000 0.039) 0.554 3.758 ( -4.548 0.000 -2.856) 5.370 3.774 ( 0.097 0.000 -4.061) 4.062 3.809 ( -3.353 0.000 1.312) 3.600 3.825 ( 0.922 0.000 0.814) 1.230 3.849 ( -3.511 0.000 1.481) 3.811 3.866 ( 1.816 0.000 2.293) 2.925 3.925 ( -1.149 0.000 0.554) 1.276 3.959 ( 1.950 0.000 -0.807) 2.110 4.007 ( 4.031 0.000 -0.092) 4.032 4.032 ( 0.260 0.000 2.565) 2.578 4.042 ( 2.154 0.000 -3.221) 3.875 4.060 ( 2.406 0.000 3.575) 4.309 4.167 ( 1.785 0.000 -2.485) 3.060 4.172 ( 1.085 0.000 -0.827) 1.364 4.229 ( 0.692 0.000 0.381) 0.790 4.261 ( -2.597 0.000 -2.039) 3.302 4.300 ( -2.450 0.000 4.415) 5.049 4.446 ( 2.876 0.000 -8.291) 8.776 4.469 ( -5.990 0.000 3.708) 7.045 4.546 ( 1.539 0.000 -3.189) 3.541 4.593 ( -1.676 0.000 2.306) 2.851 4.646 ( 2.101 0.000 -1.509) 2.586 4.701 ( 1.151 0.000 3.838) 4.007 4.748 ( 5.798 0.000 -0.239) 5.803 4.770 ( -0.655 0.000 1.331) 1.483 4.803 ( 1.289 0.000 -1.917) 2.310 4.928 ( -7.430 0.000 2.372) 7.800 4.967 ( 3.804 0.000 -1.454) 4.072 5.072 ( -0.994 0.000 0.481) 1.104 5.085 ( 1.431 0.000 -0.812) 1.645 5.186 ( -0.225 0.000 0.533) 0.578 5.187 ( 0.311 0.000 0.357) 0.473 5.250 ( -0.489 0.000 0.034) 0.490 5.252 ( -0.107 0.000 -0.180) 0.209 5.269 ( -1.350 0.000 1.462) 1.990 5.302 ( 1.145 0.000 -1.315) 1.744 5.556 ( -1.167 0.000 0.899) 1.473 5.573 ( -1.287 0.000 -0.040) 1.288 5.575 ( 1.091 0.000 -0.032) 1.092 5.580 ( 1.652 0.000 -0.864) 1.865 5.730 ( 1.249 0.000 0.267) 1.277 5.740 ( -1.268 0.000 -0.542) 1.379 5.858 ( -0.040 0.000 1.221) 1.221 5.889 ( 0.251 0.000 -1.453) 1.474 5.981 ( -0.252 0.000 0.650) 0.697 5.994 ( 1.039 0.000 -0.536) 1.169 6.014 ( -1.189 0.000 0.521) 1.298 6.024 ( 0.662 0.000 -0.318) 0.735 6.182 ( 0.448 0.000 0.851) 0.962 6.204 ( -0.020 0.000 -0.968) 0.969 6.237 ( -0.321 0.000 0.403) 0.515 6.249 ( 0.449 0.000 -0.601) 0.750 6.269 ( -0.174 0.000 0.154) 0.232 6.270 ( 0.450 0.000 0.114) 0.464 6.320 ( -0.057 0.000 0.534) 0.537 6.331 ( 0.097 0.000 -0.399) 0.411 6.464 ( 0.358 0.000 0.593) 0.693 6.476 ( -0.886 0.000 -0.489) 1.012 6.495 ( 0.831 0.000 0.195) 0.853 6.500 ( -1.354 0.000 -0.222) 1.372 6.523 ( -0.040 0.000 0.281) 0.284 6.530 ( 0.048 0.000 -0.370) 0.373 6.656 ( 1.146 0.000 0.140) 1.154 6.660 ( -1.565 0.000 -0.205) 1.578 6.667 ( -1.092 0.000 0.121) 1.099 6.667 ( 1.051 0.000 0.085) 1.054 6.704 ( 0.019 0.000 0.891) 0.891 6.722 ( 0.093 0.000 -0.645) 0.652 6.746 ( 0.438 0.000 0.729) 0.851 6.762 ( -0.521 0.000 -0.595) 0.792 6.816 ( 0.683 0.000 0.201) 0.712 6.823 ( 0.088 0.000 -0.359) 0.370 6.863 ( 0.291 0.000 0.148) 0.326 6.866 ( -0.232 0.000 -0.046) 0.237 6.941 ( 0.122 0.000 0.333) 0.355 6.950 ( -0.138 0.000 -0.497) 0.516 6.970 ( 0.136 0.000 0.404) 0.426 6.973 ( -0.445 0.000 0.133) 0.465 7.010 ( -0.186 0.000 0.290) 0.345 7.022 ( 0.544 0.000 -0.678) 0.870 7.049 ( -0.431 0.000 1.099) 1.180 7.078 ( 0.671 0.000 -1.063) 1.257 7.101 ( -0.319 0.000 1.323) 1.360 7.142 ( 0.028 0.000 -1.831) 1.832 7.361 ( -0.393 0.000 2.501) 2.532 7.380 ( -0.029 0.000 1.124) 1.125 7.423 ( -0.337 0.000 -1.437) 1.476 7.428 ( 0.717 0.000 -2.099) 2.218 7.546 ( -3.677 0.000 0.170) 3.681 7.552 ( 1.120 0.000 -0.258) 1.149 ======================= Grid point 36 (14/28) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 15.334 0.000 10.551) 18.614 0.599 ( 11.825 0.000 15.709) 19.662 0.832 ( 11.951 0.000 -7.113) 13.907 0.927 ( 10.895 0.000 -12.568) 16.632 0.965 ( 25.817 0.000 14.837) 29.777 1.161 ( -9.524 0.000 4.515) 10.539 1.259 ( -14.211 0.000 2.290) 14.394 1.291 ( -5.217 0.000 -2.284) 5.695 1.317 ( -15.748 0.000 -6.631) 17.087 1.374 ( -4.767 0.000 -9.970) 11.051 1.672 ( 5.312 0.000 -1.408) 5.496 1.685 ( -1.664 0.000 2.228) 2.781 1.705 ( -5.659 0.000 2.879) 6.349 1.729 ( 1.974 0.000 2.316) 3.043 1.785 ( -5.100 0.000 -1.528) 5.324 1.824 ( 2.476 0.000 -2.341) 3.408 1.884 ( 0.707 0.000 1.251) 1.437 1.959 ( 1.698 0.000 -1.745) 2.435 1.977 ( 2.518 0.000 0.495) 2.567 2.022 ( 3.608 0.000 0.648) 3.666 2.029 ( 9.660 0.000 0.492) 9.672 2.117 ( 1.825 0.000 -0.076) 1.827 2.161 ( -0.969 0.000 3.249) 3.391 2.178 ( 0.953 0.000 0.490) 1.072 2.199 ( -2.359 0.000 -1.553) 2.824 2.278 ( 0.523 0.000 3.197) 3.239 2.302 ( 1.736 0.000 0.199) 1.748 2.341 ( 5.131 0.000 0.391) 5.146 2.355 ( 0.918 0.000 -0.370) 0.990 2.375 ( 4.058 0.000 -1.900) 4.481 2.388 ( -4.607 0.000 -2.863) 5.424 2.517 ( -2.528 0.000 0.467) 2.571 2.592 ( -0.096 0.000 -2.156) 2.159 2.598 ( -5.914 0.000 -5.423) 8.024 2.668 ( -3.648 0.000 0.536) 3.687 2.670 ( -4.223 0.000 1.140) 4.374 2.681 ( -0.822 0.000 -0.511) 0.968 2.692 ( -2.444 0.000 2.090) 3.216 2.723 ( 5.460 0.000 -1.382) 5.632 2.725 ( 1.083 0.000 2.613) 2.829 2.782 ( -0.048 0.000 0.008) 0.049 2.808 ( -3.293 0.000 -0.433) 3.321 2.844 ( -0.219 0.000 -1.072) 1.094 2.846 ( 4.331 0.000 0.967) 4.438 2.862 ( 2.456 0.000 2.802) 3.726 2.875 ( -0.447 0.000 -2.382) 2.424 2.905 ( -1.655 0.000 -0.048) 1.656 2.975 ( 4.367 0.000 -0.866) 4.452 2.988 ( 0.803 0.000 1.749) 1.925 2.995 ( 1.093 0.000 2.606) 2.826 3.033 ( -3.627 0.000 -1.787) 4.044 3.036 ( -0.491 0.000 3.105) 3.144 3.082 ( 2.324 0.000 1.359) 2.692 3.117 ( -2.560 0.000 -3.996) 4.745 3.126 ( -3.256 0.000 -2.036) 3.840 3.129 ( -6.000 0.000 0.114) 6.001 3.145 ( -6.081 0.000 1.425) 6.246 3.187 ( -1.507 0.000 -1.078) 1.852 3.233 ( 0.941 0.000 2.404) 2.581 3.244 ( -0.412 0.000 1.086) 1.162 3.255 ( 0.670 0.000 1.433) 1.582 3.294 ( -0.766 0.000 -1.825) 1.980 3.308 ( -5.789 0.000 0.894) 5.858 3.351 ( 1.345 0.000 1.147) 1.767 3.376 ( -3.910 0.000 -2.255) 4.513 3.405 ( -3.880 0.000 -1.451) 4.142 3.442 ( -0.811 0.000 0.216) 0.839 3.456 ( 1.018 0.000 -4.319) 4.437 3.488 ( -3.079 0.000 1.602) 3.471 3.499 ( -1.268 0.000 0.277) 1.298 3.501 ( 1.949 0.000 -3.329) 3.857 3.527 ( -1.065 0.000 -0.039) 1.066 3.579 ( -0.411 0.000 -1.649) 1.700 3.614 ( -1.814 0.000 6.030) 6.297 3.626 ( 0.004 0.000 4.492) 4.492 3.659 ( -0.908 0.000 -0.458) 1.017 3.660 ( 1.100 0.000 1.877) 2.176 3.736 ( -3.924 0.000 0.864) 4.018 3.737 ( 0.667 0.000 0.529) 0.851 3.763 ( 0.100 0.000 -1.579) 1.583 3.781 ( 1.746 0.000 -0.201) 1.758 3.812 ( 1.319 0.000 -2.832) 3.124 3.825 ( -0.721 0.000 0.914) 1.164 3.908 ( -0.865 0.000 -1.059) 1.367 3.917 ( -0.068 0.000 0.327) 0.334 3.987 ( 1.073 0.000 -0.964) 1.442 4.008 ( -3.964 0.000 1.868) 4.382 4.016 ( 3.162 0.000 -0.173) 3.167 4.112 ( -5.170 0.000 -2.722) 5.843 4.134 ( 4.547 0.000 1.317) 4.734 4.185 ( -0.273 0.000 3.501) 3.512 4.221 ( 2.151 0.000 -2.062) 2.979 4.233 ( 5.859 0.000 -2.814) 6.500 4.276 ( 5.466 0.000 2.936) 6.205 4.282 ( -0.356 0.000 4.264) 4.278 4.367 ( -6.664 0.000 -1.478) 6.826 4.433 ( 5.027 0.000 0.208) 5.031 4.534 ( -2.567 0.000 1.277) 2.867 4.583 ( 0.258 0.000 0.141) 0.294 4.617 ( -2.026 0.000 1.947) 2.810 4.679 ( -2.350 0.000 -0.259) 2.364 4.687 ( -0.862 0.000 0.022) 0.862 4.749 ( -1.477 0.000 0.665) 1.620 4.802 ( -4.433 0.000 -0.091) 4.433 4.882 ( 1.200 0.000 -1.782) 2.149 4.979 ( -2.926 0.000 0.835) 3.043 5.104 ( 4.078 0.000 -0.714) 4.140 5.114 ( 2.226 0.000 -0.108) 2.228 5.188 ( 0.679 0.000 0.205) 0.710 5.199 ( -0.166 0.000 0.318) 0.359 5.236 ( -0.972 0.000 0.016) 0.972 5.243 ( -2.293 0.000 -0.005) 2.293 5.289 ( 4.673 0.000 -0.111) 4.674 5.356 ( 4.559 0.000 0.381) 4.575 5.544 ( -0.098 0.000 0.295) 0.311 5.558 ( -0.303 0.000 -0.778) 0.835 5.605 ( 0.962 0.000 -0.064) 0.964 5.606 ( 0.841 0.000 -0.191) 0.862 5.691 ( -3.791 0.000 -0.587) 3.836 5.734 ( -1.080 0.000 0.372) 1.143 5.859 ( -0.167 0.000 1.174) 1.186 5.899 ( 0.378 0.000 -1.380) 1.431 5.968 ( -0.495 0.000 0.386) 0.628 5.992 ( -0.794 0.000 0.221) 0.825 6.018 ( 1.393 0.000 -0.418) 1.454 6.032 ( 0.166 0.000 0.169) 0.237 6.160 ( -2.251 0.000 0.832) 2.400 6.176 ( -2.594 0.000 -1.121) 2.826 6.248 ( 1.016 0.000 0.403) 1.093 6.256 ( -0.013 0.000 -0.181) 0.181 6.280 ( 0.170 0.000 0.439) 0.470 6.288 ( -0.715 0.000 -0.059) 0.717 6.350 ( 1.987 0.000 -0.205) 1.997 6.364 ( 2.525 0.000 -0.185) 2.532 6.434 ( -1.365 0.000 -0.439) 1.434 6.436 ( -1.674 0.000 0.472) 1.739 6.519 ( -0.215 0.000 0.295) 0.365 6.529 ( -0.068 0.000 -0.402) 0.408 6.575 ( 4.355 0.000 1.219) 4.523 6.620 ( 2.792 0.000 -1.277) 3.071 6.650 ( -0.283 0.000 0.778) 0.828 6.683 ( 1.812 0.000 -0.976) 2.058 6.694 ( 1.724 0.000 0.045) 1.725 6.713 ( 0.254 0.000 -0.277) 0.375 6.714 ( 1.749 0.000 1.223) 2.134 6.724 ( 2.821 0.000 -2.654) 3.873 6.758 ( 0.451 0.000 1.303) 1.378 6.773 ( 1.387 0.000 -1.176) 1.818 6.813 ( -0.844 0.000 -0.385) 0.928 6.832 ( 1.026 0.000 -2.366) 2.579 6.886 ( 1.935 0.000 -0.039) 1.935 6.894 ( 2.179 0.000 -0.128) 2.183 6.941 ( -0.129 0.000 0.399) 0.420 6.945 ( -0.606 0.000 -0.572) 0.833 6.966 ( -0.499 0.000 0.606) 0.785 6.976 ( 0.544 0.000 -1.062) 1.193 7.003 ( -0.381 0.000 0.475) 0.609 7.040 ( 0.580 0.000 -1.663) 1.761 7.066 ( 3.228 0.000 -1.159) 3.430 7.085 ( -0.615 0.000 1.559) 1.676 7.105 ( 1.212 0.000 -0.846) 1.478 7.134 ( -0.747 0.000 -1.398) 1.585 7.351 ( -0.524 0.000 2.253) 2.313 7.384 ( 0.403 0.000 0.410) 0.575 7.423 ( 0.450 0.000 -1.626) 1.687 7.430 ( -1.075 0.000 -0.299) 1.116 7.466 ( -2.269 0.000 1.905) 2.963 7.538 ( -2.296 0.000 -0.007) 2.296 ======================= Grid point 37 (15/28) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 17.264 0.000 6.478) 18.439 0.872 ( 17.263 0.000 9.231) 19.576 0.890 ( -17.452 0.000 7.981) 19.191 0.925 ( -18.636 0.000 6.476) 19.730 1.037 ( -13.227 0.000 -8.331) 15.632 1.093 ( 3.046 0.000 -9.177) 9.669 1.094 ( 14.022 0.000 -7.881) 16.085 1.161 ( -0.581 0.000 -11.547) 11.562 1.445 ( 2.318 0.000 3.911) 4.546 1.499 ( -2.144 0.000 0.628) 2.234 1.518 ( -1.992 0.000 2.830) 3.461 1.525 ( 1.871 0.000 2.319) 2.980 1.656 ( -1.398 0.000 3.879) 4.123 1.737 ( 0.808 0.000 -3.373) 3.469 1.770 ( 1.664 0.000 4.136) 4.459 1.833 ( -1.969 0.000 -1.083) 2.248 1.884 ( -2.320 0.000 1.539) 2.784 1.926 ( 4.292 0.000 -1.992) 4.732 2.077 ( 3.424 0.000 2.882) 4.475 2.104 ( -1.716 0.000 3.018) 3.472 2.108 ( -4.573 0.000 0.289) 4.582 2.141 ( -1.121 0.000 0.293) 1.159 2.169 ( 6.389 0.000 -1.995) 6.693 2.177 ( -2.892 0.000 -1.952) 3.489 2.214 ( -4.069 0.000 0.433) 4.092 2.274 ( 7.222 0.000 -2.928) 7.793 2.304 ( -1.930 0.000 2.385) 3.068 2.376 ( 3.546 0.000 0.566) 3.591 2.380 ( 1.635 0.000 -2.470) 2.962 2.403 ( -7.217 0.000 -0.175) 7.219 2.409 ( -1.941 0.000 2.006) 2.791 2.463 ( -2.359 0.000 -2.073) 3.140 2.487 ( 5.646 0.000 1.004) 5.735 2.525 ( -5.254 0.000 -2.510) 5.823 2.618 ( 0.542 0.000 -0.308) 0.624 2.627 ( 2.641 0.000 0.621) 2.713 2.695 ( 2.175 0.000 2.543) 3.347 2.697 ( -0.566 0.000 1.298) 1.416 2.751 ( 1.372 0.000 0.714) 1.547 2.768 ( -0.592 0.000 -2.689) 2.754 2.777 ( -1.619 0.000 -4.226) 4.525 2.783 ( -0.441 0.000 -1.040) 1.129 2.837 ( -3.544 0.000 0.736) 3.620 2.853 ( 1.092 0.000 -0.388) 1.159 2.890 ( -3.117 0.000 -1.076) 3.297 2.903 ( -1.044 0.000 -2.428) 2.643 2.936 ( 0.918 0.000 3.843) 3.951 2.945 ( -0.296 0.000 5.017) 5.026 2.989 ( 0.447 0.000 1.239) 1.317 3.009 ( -1.188 0.000 0.656) 1.357 3.018 ( 2.454 0.000 -3.600) 4.357 3.020 ( 0.440 0.000 2.315) 2.357 3.074 ( -2.605 0.000 -2.740) 3.780 3.078 ( 2.359 0.000 3.581) 4.288 3.105 ( 2.801 0.000 1.458) 3.158 3.117 ( 1.835 0.000 -3.467) 3.922 3.170 ( 6.482 0.000 -2.786) 7.056 3.174 ( -0.132 0.000 -2.853) 2.856 3.211 ( -2.004 0.000 -0.300) 2.027 3.224 ( -3.479 0.000 0.393) 3.501 3.249 ( -1.133 0.000 -2.978) 3.186 3.280 ( 1.303 0.000 -0.692) 1.476 3.285 ( 4.026 0.000 1.819) 4.418 3.322 ( -2.718 0.000 0.413) 2.749 3.369 ( -2.125 0.000 -0.289) 2.145 3.375 ( 3.303 0.000 -3.570) 4.864 3.382 ( -1.680 0.000 2.317) 2.862 3.435 ( -0.323 0.000 1.282) 1.322 3.436 ( -2.050 0.000 0.493) 2.109 3.466 ( -1.076 0.000 -3.109) 3.290 3.514 ( -0.227 0.000 2.781) 2.790 3.535 ( -4.078 0.000 2.231) 4.648 3.550 ( -2.371 0.000 3.830) 4.504 3.622 ( 5.289 0.000 -2.406) 5.811 3.650 ( 2.304 0.000 -1.217) 2.606 3.687 ( 2.052 0.000 3.689) 4.221 3.689 ( 0.888 0.000 -2.501) 2.654 3.727 ( 2.315 0.000 2.457) 3.376 3.738 ( -2.048 0.000 -2.074) 2.915 3.762 ( 0.017 0.000 2.795) 2.795 3.791 ( 1.852 0.000 0.796) 2.016 3.797 ( 1.357 0.000 -2.166) 2.556 3.867 ( 0.274 0.000 -3.105) 3.117 3.876 ( -2.880 0.000 -4.826) 5.620 3.920 ( 0.913 0.000 1.192) 1.501 3.950 ( -0.793 0.000 -1.344) 1.561 3.990 ( -3.552 0.000 0.771) 3.635 4.008 ( 1.768 0.000 -0.299) 1.794 4.107 ( -7.580 0.000 2.621) 8.021 4.142 ( 5.969 0.000 1.796) 6.233 4.185 ( 0.249 0.000 2.064) 2.079 4.217 ( 1.238 0.000 -0.326) 1.280 4.248 ( -2.395 0.000 3.965) 4.633 4.283 ( -4.279 0.000 2.812) 5.120 4.305 ( 0.808 0.000 3.978) 4.060 4.378 ( -0.338 0.000 -2.101) 2.128 4.517 ( 2.650 0.000 1.913) 3.268 4.583 ( 1.688 0.000 -3.058) 3.493 4.594 ( -4.873 0.000 -0.684) 4.921 4.599 ( 4.933 0.000 -0.179) 4.936 4.636 ( -0.642 0.000 -0.956) 1.151 4.645 ( -0.021 0.000 -1.724) 1.724 4.743 ( -0.066 0.000 -0.376) 0.382 4.744 ( 2.387 0.000 -1.358) 2.746 4.902 ( -5.112 0.000 2.486) 5.684 4.932 ( 2.881 0.000 -0.388) 2.907 5.139 ( 0.754 0.000 0.260) 0.798 5.159 ( 0.165 0.000 -1.381) 1.391 5.181 ( 0.618 0.000 0.347) 0.708 5.185 ( -2.931 0.000 0.724) 3.019 5.217 ( 1.588 0.000 -0.040) 1.589 5.224 ( -0.608 0.000 0.099) 0.616 5.385 ( 3.391 0.000 -0.080) 3.392 5.388 ( -3.313 0.000 -0.426) 3.340 5.542 ( -0.067 0.000 0.380) 0.386 5.561 ( 0.414 0.000 -1.343) 1.405 5.614 ( -0.007 0.000 0.306) 0.306 5.617 ( -0.825 0.000 0.253) 0.863 5.660 ( 3.273 0.000 1.288) 3.517 5.689 ( -2.606 0.000 -1.188) 2.864 5.859 ( 0.412 0.000 1.606) 1.658 5.897 ( -0.348 0.000 -1.627) 1.663 5.979 ( 1.065 0.000 0.041) 1.066 5.980 ( -0.611 0.000 -0.007) 0.611 6.026 ( -0.910 0.000 0.899) 1.279 6.043 ( 0.426 0.000 -0.580) 0.719 6.129 ( -0.309 0.000 0.512) 0.598 6.143 ( 0.232 0.000 -0.730) 0.766 6.256 ( 0.065 0.000 0.332) 0.338 6.262 ( -0.340 0.000 -0.133) 0.365 6.275 ( 0.410 0.000 0.294) 0.505 6.280 ( -0.067 0.000 -0.150) 0.164 6.380 ( -0.750 0.000 0.332) 0.820 6.388 ( 1.641 0.000 -0.296) 1.668 6.406 ( -1.605 0.000 1.092) 1.941 6.427 ( 0.700 0.000 -0.713) 0.999 6.517 ( 0.064 0.000 0.376) 0.382 6.528 ( -0.047 0.000 -0.488) 0.490 6.620 ( 0.634 0.000 0.724) 0.962 6.639 ( -0.046 0.000 -0.805) 0.807 6.649 ( 0.053 0.000 1.744) 1.744 6.685 ( -0.512 0.000 -1.297) 1.394 6.715 ( 0.291 0.000 0.219) 0.364 6.719 ( -1.151 0.000 -0.164) 1.163 6.740 ( -0.697 0.000 1.059) 1.268 6.751 ( 2.147 0.000 0.312) 2.169 6.752 ( -0.404 0.000 1.710) 1.757 6.793 ( 0.129 0.000 -1.821) 1.825 6.805 ( 0.154 0.000 0.285) 0.324 6.829 ( -0.935 0.000 -1.582) 1.838 6.916 ( 0.683 0.000 0.194) 0.710 6.922 ( -1.195 0.000 -0.414) 1.265 6.931 ( -0.860 0.000 0.150) 0.873 6.934 ( 1.261 0.000 -0.082) 1.264 6.957 ( -0.138 0.000 0.749) 0.762 6.984 ( 0.531 0.000 -1.503) 1.594 7.004 ( 0.467 0.000 1.144) 1.236 7.030 ( -1.095 0.000 -1.204) 1.628 7.069 ( -0.769 0.000 1.531) 1.713 7.111 ( -0.501 0.000 -0.409) 0.646 7.121 ( 0.108 0.000 -0.561) 0.572 7.129 ( 0.882 0.000 -3.122) 3.244 7.350 ( 0.428 0.000 1.855) 1.903 7.392 ( 0.299 0.000 -1.763) 1.788 7.400 ( -0.892 0.000 1.789) 1.999 7.440 ( 1.186 0.000 -1.593) 1.986 7.477 ( 2.321 0.000 0.510) 2.376 7.492 ( -1.899 0.000 -0.800) 2.061 ======================= Grid point 39 (16/28) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -16.498 0.000 11.447) 20.080 0.600 ( -15.924 0.000 11.370) 19.566 0.800 ( -10.698 0.000 -8.110) 13.425 0.949 ( -8.575 0.000 -11.322) 14.203 0.976 ( -22.429 0.000 18.159) 28.858 1.165 ( 10.104 0.000 3.534) 10.704 1.235 ( 17.376 0.000 2.398) 17.540 1.251 ( 1.167 0.000 -7.469) 7.560 1.371 ( 11.668 0.000 -8.134) 14.223 1.381 ( 7.728 0.000 -6.534) 10.120 1.629 ( -1.724 0.000 2.686) 3.192 1.695 ( -0.584 0.000 2.341) 2.412 1.724 ( 1.541 0.000 0.213) 1.556 1.745 ( 5.208 0.000 -0.055) 5.208 1.781 ( -1.430 0.000 0.943) 1.712 1.803 ( -1.327 0.000 -2.065) 2.455 1.910 ( -6.804 0.000 2.651) 7.302 1.914 ( 4.316 0.000 -1.377) 4.531 2.003 ( -6.853 0.000 -2.372) 7.252 2.021 ( -6.692 0.000 1.525) 6.863 2.042 ( 1.710 0.000 -0.429) 1.764 2.088 ( -6.431 0.000 1.395) 6.581 2.161 ( 0.197 0.000 -0.125) 0.233 2.193 ( 3.559 0.000 0.820) 3.652 2.212 ( 1.130 0.000 -0.082) 1.133 2.282 ( -0.404 0.000 3.188) 3.213 2.314 ( -5.649 0.000 0.313) 5.658 2.330 ( -6.148 0.000 -1.521) 6.333 2.366 ( -1.964 0.000 -1.724) 2.614 2.384 ( 1.888 0.000 -1.211) 2.243 2.406 ( 6.328 0.000 -2.885) 6.955 2.501 ( 3.281 0.000 0.833) 3.385 2.501 ( 3.749 0.000 1.914) 4.210 2.590 ( 1.839 0.000 -1.714) 2.514 2.635 ( -4.360 0.000 1.356) 4.565 2.649 ( -4.066 0.000 0.278) 4.075 2.687 ( 1.017 0.000 -0.709) 1.240 2.728 ( 1.203 0.000 1.968) 2.307 2.744 ( -1.204 0.000 0.020) 1.204 2.760 ( 4.582 0.000 -1.739) 4.901 2.782 ( 3.118 0.000 -0.955) 3.261 2.811 ( 4.839 0.000 -0.232) 4.845 2.813 ( 2.017 0.000 1.499) 2.513 2.837 ( 0.084 0.000 0.144) 0.167 2.844 ( -1.347 0.000 0.488) 1.433 2.895 ( 1.498 0.000 -0.180) 1.508 2.927 ( -1.847 0.000 5.081) 5.406 2.947 ( -2.305 0.000 -1.757) 2.898 2.992 ( -3.853 0.000 -1.456) 4.119 3.001 ( 1.800 0.000 0.164) 1.807 3.023 ( 0.641 0.000 1.357) 1.500 3.040 ( -2.404 0.000 1.292) 2.729 3.089 ( 2.614 0.000 -2.142) 3.380 3.111 ( 1.910 0.000 -1.244) 2.279 3.127 ( 2.770 0.000 -1.044) 2.960 3.165 ( -0.567 0.000 -3.324) 3.372 3.169 ( 2.668 0.000 -0.098) 2.670 3.209 ( 2.176 0.000 -0.768) 2.307 3.226 ( 1.588 0.000 1.916) 2.488 3.238 ( 3.170 0.000 2.763) 4.205 3.278 ( -1.256 0.000 -2.509) 2.806 3.305 ( 0.878 0.000 0.806) 1.192 3.321 ( -0.419 0.000 1.684) 1.736 3.334 ( -1.207 0.000 2.438) 2.721 3.350 ( 1.501 0.000 -0.169) 1.511 3.370 ( -1.253 0.000 -1.058) 1.640 3.426 ( 3.252 0.000 -0.713) 3.329 3.449 ( 6.445 0.000 -2.497) 6.912 3.456 ( 2.957 0.000 -1.712) 3.417 3.481 ( 1.309 0.000 1.737) 2.175 3.506 ( 1.554 0.000 2.208) 2.700 3.523 ( 4.960 0.000 -1.978) 5.340 3.544 ( 0.735 0.000 2.494) 2.600 3.643 ( -2.258 0.000 -1.278) 2.594 3.649 ( -1.054 0.000 1.094) 1.519 3.682 ( 0.083 0.000 0.137) 0.160 3.731 ( -2.582 0.000 0.254) 2.594 3.732 ( -2.019 0.000 0.236) 2.033 3.768 ( 2.347 0.000 -2.956) 3.774 3.798 ( 6.031 0.000 3.551) 6.999 3.816 ( -1.430 0.000 -3.502) 3.783 3.828 ( -0.933 0.000 -3.865) 3.976 3.838 ( 1.020 0.000 -4.012) 4.139 3.902 ( 9.161 0.000 1.494) 9.282 3.944 ( -2.562 0.000 2.105) 3.316 3.957 ( 0.328 0.000 0.883) 0.942 3.961 ( -4.503 0.000 -2.996) 5.409 3.968 ( 2.641 0.000 4.544) 5.256 4.078 ( 0.284 0.000 2.005) 2.025 4.106 ( -5.651 0.000 3.280) 6.534 4.131 ( -6.787 0.000 3.443) 7.610 4.191 ( -2.508 0.000 1.357) 2.852 4.238 ( -0.899 0.000 -1.212) 1.508 4.266 ( 2.014 0.000 3.521) 4.057 4.313 ( 1.442 0.000 1.182) 1.865 4.326 ( 0.483 0.000 0.592) 0.764 4.532 ( -0.491 0.000 -6.224) 6.243 4.552 ( -2.884 0.000 -1.088) 3.083 4.590 ( 3.520 0.000 0.221) 3.527 4.639 ( -1.174 0.000 3.992) 4.161 4.641 ( 0.725 0.000 2.377) 2.485 4.656 ( 1.240 0.000 -0.295) 1.274 4.775 ( 2.517 0.000 -1.448) 2.904 4.788 ( -1.649 0.000 1.444) 2.192 4.883 ( 5.442 0.000 -1.995) 5.796 4.970 ( 1.278 0.000 1.566) 2.021 5.102 ( -3.201 0.000 -0.750) 3.288 5.116 ( -3.956 0.000 -0.157) 3.959 5.185 ( 0.177 0.000 0.176) 0.250 5.189 ( 1.187 0.000 1.244) 1.720 5.239 ( 1.047 0.000 -0.363) 1.108 5.244 ( 1.358 0.000 0.153) 1.367 5.309 ( -2.644 0.000 -1.543) 3.062 5.352 ( -5.734 0.000 0.853) 5.797 5.544 ( 0.396 0.000 0.420) 0.577 5.564 ( 0.148 0.000 -1.459) 1.466 5.597 ( -1.206 0.000 0.660) 1.375 5.602 ( -1.025 0.000 0.029) 1.025 5.695 ( 2.301 0.000 -0.842) 2.450 5.732 ( 2.475 0.000 0.531) 2.531 5.866 ( -0.118 0.000 1.417) 1.422 5.892 ( -0.250 0.000 -1.582) 1.602 5.977 ( 0.588 0.000 -0.368) 0.693 5.984 ( -0.200 0.000 0.909) 0.930 6.017 ( 0.127 0.000 -0.318) 0.342 6.032 ( -0.862 0.000 0.148) 0.875 6.153 ( 2.203 0.000 0.791) 2.341 6.179 ( 2.441 0.000 -0.843) 2.583 6.249 ( -0.594 0.000 0.387) 0.709 6.255 ( -0.193 0.000 -0.191) 0.272 6.283 ( -0.205 0.000 0.385) 0.436 6.288 ( 0.711 0.000 -0.176) 0.732 6.349 ( -2.480 0.000 -0.284) 2.496 6.357 ( -2.780 0.000 0.316) 2.798 6.429 ( 2.419 0.000 0.011) 2.419 6.445 ( 1.051 0.000 -0.243) 1.078 6.521 ( 0.203 0.000 0.328) 0.386 6.528 ( 0.097 0.000 -0.460) 0.470 6.587 ( -5.234 0.000 1.413) 5.421 6.614 ( -3.265 0.000 -1.757) 3.708 6.646 ( -0.206 0.000 1.186) 1.203 6.669 ( -1.016 0.000 -0.779) 1.281 6.695 ( -1.213 0.000 0.578) 1.344 6.705 ( -0.042 0.000 -0.885) 0.886 6.710 ( -1.534 0.000 0.322) 1.568 6.748 ( -0.334 0.000 0.957) 1.013 6.760 ( -4.003 0.000 -3.615) 5.394 6.782 ( 0.164 0.000 -0.446) 0.475 6.807 ( -1.134 0.000 -0.864) 1.425 6.814 ( 0.628 0.000 -0.025) 0.628 6.887 ( -2.169 0.000 -0.076) 2.170 6.890 ( -2.020 0.000 0.150) 2.026 6.936 ( 0.443 0.000 0.252) 0.510 6.951 ( 0.290 0.000 -0.395) 0.490 6.963 ( 0.510 0.000 0.440) 0.674 6.988 ( -0.652 0.000 -2.022) 2.124 7.010 ( 0.085 0.000 0.854) 0.858 7.015 ( -0.132 0.000 -0.441) 0.460 7.068 ( 0.544 0.000 0.008) 0.544 7.077 ( -2.379 0.000 0.713) 2.484 7.111 ( -0.845 0.000 0.251) 0.881 7.138 ( 0.277 0.000 -2.269) 2.286 7.360 ( 0.437 0.000 2.130) 2.174 7.384 ( -0.425 0.000 1.026) 1.111 7.411 ( 1.060 0.000 -2.036) 2.295 7.436 ( -1.089 0.000 -0.988) 1.470 7.508 ( 2.916 0.000 -1.582) 3.317 7.534 ( 3.396 0.000 0.574) 3.445 ======================= Grid point 40 (17/28) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.329 10.186 14.091) 17.391 0.635 ( 3.088 14.375 12.746) 19.459 0.856 ( -1.776 12.174 -8.721) 15.080 0.917 ( 0.554 11.423 -7.753) 13.817 0.996 ( -3.903 18.738 10.118) 21.650 1.237 ( 1.314 2.538 -5.137) 5.878 1.324 ( -0.071 1.793 3.503) 3.936 1.443 ( -0.280 4.887 -5.724) 7.532 1.585 ( -9.938 2.383 1.771) 10.372 1.600 ( 8.539 2.414 1.255) 8.961 1.653 ( -0.059 3.098 0.715) 3.180 1.677 ( 5.128 0.455 1.412) 5.338 1.695 ( 0.105 5.809 -4.018) 7.064 1.724 ( -2.296 0.166 -2.442) 3.356 1.793 ( -1.115 -0.007 0.362) 1.173 1.809 ( -0.174 1.000 -0.414) 1.096 1.840 ( -1.164 0.161 0.312) 1.216 1.859 ( 1.359 -1.315 -1.639) 2.503 1.951 ( -0.889 3.557 -0.796) 3.752 1.983 ( -0.559 1.315 -1.694) 2.216 2.083 ( -0.398 -1.254 3.460) 3.702 2.134 ( 1.836 -2.849 0.093) 3.391 2.140 ( 0.556 -0.606 2.178) 2.328 2.173 ( -1.974 0.223 -0.504) 2.050 2.213 ( 1.704 -0.253 -0.251) 1.741 2.223 ( 2.984 2.350 -0.461) 3.826 2.273 ( 0.514 2.922 -0.496) 3.008 2.345 ( -0.513 2.260 -3.266) 4.005 2.387 ( 0.297 1.298 1.999) 2.402 2.399 ( -2.407 -3.784 -1.442) 4.711 2.456 ( -0.860 1.338 -2.413) 2.890 2.471 ( -2.233 -1.924 -2.898) 4.133 2.533 ( -2.756 -2.245 2.266) 4.216 2.585 ( 3.863 -2.129 0.171) 4.414 2.596 ( 4.249 -1.045 2.427) 5.004 2.639 ( 1.942 -1.676 2.511) 3.590 2.679 ( -1.133 -0.920 -3.770) 4.043 2.709 ( -1.334 -2.725 1.731) 3.493 2.718 ( -0.872 -0.859 -0.572) 1.351 2.774 ( 1.071 -0.803 0.399) 1.397 2.780 ( 1.649 -3.700 -0.920) 4.154 2.791 ( -0.599 -2.726 2.665) 3.859 2.820 ( -1.890 -3.192 0.007) 3.710 2.831 ( -1.926 -2.193 -0.866) 3.044 2.850 ( -0.819 -0.693 -1.076) 1.520 2.865 ( 0.317 -3.005 -1.747) 3.490 2.874 ( 0.973 -2.547 1.685) 3.205 2.919 ( -0.306 -2.334 -1.323) 2.701 2.956 ( -1.305 -0.424 -0.426) 1.437 2.976 ( -0.498 -0.682 1.346) 1.589 2.985 ( 1.070 0.144 0.484) 1.184 3.047 ( 0.119 -1.466 -0.530) 1.564 3.099 ( -1.223 -4.133 0.742) 4.374 3.104 ( 1.198 -1.446 1.337) 2.305 3.131 ( 0.777 -2.874 -0.326) 2.995 3.154 ( -1.522 -3.211 0.033) 3.553 3.168 ( 0.951 -1.189 0.523) 1.610 3.201 ( 1.103 -0.022 -0.870) 1.405 3.203 ( 3.098 -2.301 -0.656) 3.915 3.216 ( -1.087 -0.238 -0.722) 1.326 3.272 ( 0.235 -0.473 1.862) 1.935 3.282 ( -0.758 -0.092 0.759) 1.077 3.320 ( -0.585 -1.468 -2.089) 2.620 3.328 ( -1.570 -0.987 -0.825) 2.030 3.347 ( -1.275 -2.149 1.322) 2.827 3.404 ( 3.487 -2.832 -0.840) 4.570 3.431 ( -0.916 -1.898 0.153) 2.113 3.441 ( 1.051 -2.423 -1.782) 3.186 3.467 ( 1.593 1.066 5.187) 5.530 3.509 ( 0.546 -0.656 1.215) 1.485 3.544 ( -0.946 1.848 1.036) 2.320 3.566 ( -2.493 -2.630 -2.215) 4.247 3.589 ( 1.013 -0.584 -2.013) 2.328 3.606 ( -3.759 0.724 -2.424) 4.531 3.664 ( 1.969 -1.136 2.441) 3.335 3.692 ( -3.056 -1.105 0.838) 3.356 3.699 ( 2.138 2.783 1.193) 3.707 3.726 ( -0.247 0.893 0.735) 1.183 3.744 ( -1.312 -3.424 -0.713) 3.735 3.776 ( -1.776 -0.428 0.221) 1.840 3.792 ( -3.026 0.617 3.704) 4.823 3.838 ( -2.164 -0.448 1.154) 2.493 3.879 ( -2.179 2.516 -2.860) 4.388 3.881 ( 1.739 3.815 -2.650) 4.960 3.920 ( 1.046 -1.577 0.022) 1.893 3.931 ( 0.981 0.442 -1.184) 1.600 3.985 ( 0.371 -1.335 2.064) 2.486 4.018 ( 3.781 -0.116 2.311) 4.433 4.042 ( 1.596 -0.558 1.482) 2.248 4.081 ( 6.174 2.328 -5.293) 8.459 4.155 ( 0.038 0.086 -0.612) 0.619 4.180 ( 1.519 0.492 -1.238) 2.021 4.234 ( 1.019 -0.115 0.724) 1.256 4.263 ( -3.763 0.130 -2.401) 4.466 4.290 ( -0.366 -0.566 3.680) 3.742 4.364 ( 0.853 -2.102 -1.634) 2.796 4.478 ( -5.178 1.038 4.237) 6.771 4.557 ( 1.038 0.881 -3.050) 3.340 4.600 ( -2.537 1.005 2.948) 4.017 4.645 ( -0.183 -0.613 2.464) 2.546 4.665 ( 2.409 0.308 0.354) 2.454 4.686 ( 1.426 -0.046 1.176) 1.849 4.785 ( -0.707 0.907 1.032) 1.546 4.817 ( 1.625 0.707 -2.023) 2.689 4.919 ( -3.122 -0.168 2.726) 4.148 4.964 ( 2.405 -0.829 -1.126) 2.782 5.013 ( 1.890 -3.064 0.956) 3.725 5.059 ( -1.882 -1.374 -2.899) 3.719 5.148 ( 0.343 -3.349 0.647) 3.429 5.156 ( -0.129 -3.047 -0.112) 3.052 5.202 ( -1.610 -5.312 1.327) 5.707 5.232 ( 1.261 -5.649 -1.241) 5.919 5.253 ( -0.552 0.655 0.976) 1.298 5.276 ( 0.310 1.114 -0.956) 1.500 5.569 ( -0.188 1.186 0.339) 1.248 5.576 ( 0.162 0.869 -0.181) 0.902 5.582 ( -1.432 1.322 0.383) 1.986 5.593 ( 1.413 1.056 -0.621) 1.870 5.709 ( 0.760 -2.328 0.444) 2.489 5.723 ( -0.626 -2.298 -0.709) 2.484 5.877 ( -0.406 1.097 0.837) 1.438 5.897 ( 0.404 0.577 -0.911) 1.151 6.004 ( 0.458 1.066 0.351) 1.212 6.005 ( -0.675 0.877 0.286) 1.143 6.023 ( 0.581 0.171 -0.067) 0.610 6.026 ( -0.349 1.554 -0.248) 1.611 6.180 ( 0.258 0.476 0.847) 1.006 6.201 ( -0.213 0.152 -0.961) 0.996 6.228 ( 0.043 -1.414 0.553) 1.519 6.240 ( -0.107 -1.287 -0.523) 1.394 6.286 ( -0.928 1.327 -0.102) 1.622 6.287 ( 0.661 1.244 -0.162) 1.418 6.319 ( 0.836 0.150 0.665) 1.079 6.330 ( -0.559 -0.167 -0.320) 0.665 6.483 ( -0.314 1.137 1.241) 1.713 6.500 ( -0.766 0.900 0.201) 1.199 6.507 ( 1.355 1.012 -0.287) 1.715 6.514 ( -0.258 0.635 -0.988) 1.202 6.568 ( 0.137 0.270 0.624) 0.693 6.583 ( -0.252 -0.845 -0.577) 1.054 6.666 ( -0.857 1.246 0.350) 1.553 6.670 ( 0.556 0.912 0.070) 1.070 6.678 ( 0.303 0.678 0.213) 0.773 6.703 ( 0.497 0.149 0.897) 1.036 6.710 ( 0.840 1.739 -2.665) 3.291 6.722 ( -0.958 0.274 -0.832) 1.298 6.752 ( -0.125 0.888 0.750) 1.169 6.770 ( -0.164 1.030 -0.928) 1.396 6.826 ( 0.137 0.935 0.413) 1.031 6.834 ( 0.012 1.029 -0.319) 1.077 6.877 ( 0.307 1.284 0.320) 1.358 6.886 ( -0.114 1.546 -0.450) 1.614 6.967 ( -0.469 1.276 -0.137) 1.366 6.970 ( 0.870 1.846 -0.630) 2.136 6.988 ( -0.163 1.539 0.220) 1.563 6.989 ( -0.073 1.406 0.056) 1.409 7.021 ( -0.143 0.954 0.370) 1.034 7.032 ( -0.121 1.052 -0.473) 1.159 7.058 ( -0.214 -0.235 1.070) 1.116 7.081 ( -0.138 -1.305 -0.199) 1.327 7.106 ( 0.357 1.163 -0.149) 1.226 7.130 ( 0.130 0.027 -1.387) 1.393 7.341 ( -0.262 -2.253 1.862) 2.935 7.375 ( 0.043 -1.666 -0.864) 1.877 7.423 ( 0.446 0.228 0.334) 0.602 7.432 ( -0.248 0.085 0.474) 0.542 7.504 ( -0.436 -2.092 -0.586) 2.216 7.524 ( -0.318 -2.089 -1.630) 2.668 ======================= Grid point 41 (18/28) ======================= q-point: ( 0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 10.781 8.594 9.710) 16.863 0.781 ( 8.880 15.746 8.355) 19.915 0.931 ( 6.765 4.099 -10.097) 12.827 1.020 ( 8.414 9.474 -7.924) 14.944 1.102 ( 13.694 10.762 8.814) 19.520 1.198 ( -7.650 6.284 4.045) 10.694 1.283 ( -6.192 -1.275 -4.001) 7.481 1.346 ( -0.671 7.957 0.352) 7.993 1.360 ( -11.431 7.702 1.595) 13.875 1.418 ( -11.224 4.845 -4.172) 12.917 1.690 ( 2.448 0.723 -0.517) 2.604 1.700 ( -3.649 0.069 1.469) 3.934 1.709 ( -1.581 0.668 1.757) 2.456 1.805 ( -0.551 3.741 -0.737) 3.852 1.817 ( 0.135 2.192 1.615) 2.726 1.864 ( 0.947 4.114 -2.942) 5.146 1.876 ( 3.218 -0.170 0.910) 3.348 1.941 ( 6.594 -2.170 -1.572) 7.117 1.981 ( 8.504 0.743 -1.567) 8.679 2.011 ( 1.339 -0.301 0.896) 1.639 2.079 ( 3.184 2.079 0.222) 3.809 2.143 ( -0.807 1.212 1.590) 2.156 2.148 ( 1.910 0.904 0.475) 2.166 2.206 ( 0.273 2.453 0.133) 2.472 2.233 ( 3.636 -0.419 -1.048) 3.807 2.258 ( 1.120 -1.894 -3.001) 3.721 2.269 ( -2.874 0.827 0.353) 3.011 2.329 ( 3.447 2.145 0.960) 4.171 2.365 ( -2.220 -1.011 0.206) 2.448 2.406 ( -2.075 -1.572 -0.785) 2.719 2.429 ( -1.942 3.274 -1.832) 4.224 2.447 ( 3.723 -0.279 1.281) 3.947 2.513 ( -1.344 -5.851 -1.511) 6.191 2.599 ( -6.192 -1.983 -0.074) 6.502 2.627 ( -1.010 -3.369 1.394) 3.784 2.651 ( -2.747 -1.535 1.313) 3.410 2.653 ( -0.286 -2.332 1.015) 2.559 2.685 ( -1.780 -0.995 -3.035) 3.657 2.707 ( 0.403 0.059 -0.051) 0.410 2.730 ( -0.209 -1.232 0.808) 1.488 2.772 ( -0.691 -0.228 -0.109) 0.736 2.796 ( -1.211 -2.655 -1.143) 3.134 2.806 ( -0.906 -1.674 0.916) 2.113 2.816 ( 1.524 -3.094 1.765) 3.875 2.853 ( 2.360 -2.841 2.478) 4.447 2.869 ( -0.915 -0.284 -0.602) 1.132 2.893 ( 0.367 -3.591 -0.376) 3.630 2.915 ( 0.625 -0.484 0.013) 0.791 2.946 ( 0.365 -0.544 0.095) 0.662 2.975 ( 1.107 -3.588 -2.011) 4.259 3.015 ( 1.433 -3.395 2.583) 4.500 3.039 ( -4.624 -2.298 -0.995) 5.258 3.053 ( 0.400 -0.473 -3.959) 4.007 3.075 ( -2.404 -1.058 -0.239) 2.637 3.098 ( -3.317 -1.529 1.282) 3.871 3.128 ( -2.141 -2.763 0.630) 3.552 3.149 ( -1.436 0.912 -0.287) 1.725 3.198 ( 0.821 -0.939 -1.317) 1.814 3.203 ( -1.554 0.164 1.280) 2.020 3.234 ( -1.275 -2.545 1.043) 3.032 3.257 ( -0.458 -0.783 -2.096) 2.284 3.272 ( 0.182 0.719 1.362) 1.551 3.299 ( 1.295 -1.088 0.280) 1.714 3.337 ( 0.106 -3.425 0.411) 3.451 3.357 ( -2.223 -0.300 1.348) 2.617 3.380 ( -2.888 -1.188 -1.035) 3.290 3.395 ( -3.979 -1.245 -0.224) 4.175 3.421 ( -1.775 -5.297 -0.155) 5.589 3.467 ( -0.634 -0.062 -0.273) 0.693 3.487 ( -0.996 0.085 -4.127) 4.246 3.501 ( -2.017 -0.621 -1.003) 2.337 3.534 ( -1.764 -4.446 -0.333) 4.795 3.569 ( -1.084 1.752 -0.834) 2.223 3.622 ( 0.261 2.112 3.732) 4.297 3.624 ( 0.061 -1.728 1.841) 2.525 3.640 ( -2.955 0.960 1.021) 3.270 3.685 ( -1.066 -0.959 2.594) 2.964 3.725 ( -2.426 -2.816 -0.991) 3.847 3.738 ( -0.886 1.385 3.856) 4.192 3.764 ( 0.349 0.991 -0.700) 1.263 3.793 ( 3.191 -0.083 1.355) 3.468 3.811 ( 1.984 1.204 -3.019) 3.808 3.856 ( 0.865 1.486 -1.653) 2.385 3.914 ( 1.334 0.456 -1.968) 2.422 3.937 ( -2.029 0.250 1.235) 2.388 3.972 ( 0.289 1.350 -1.822) 2.286 4.002 ( 2.017 0.761 -0.024) 2.155 4.042 ( 0.263 0.790 -0.426) 0.936 4.105 ( -2.790 -0.911 -1.088) 3.130 4.114 ( 2.205 -1.688 0.984) 2.946 4.184 ( 0.504 -0.278 0.313) 0.655 4.229 ( -1.120 0.040 -0.543) 1.245 4.256 ( 1.982 1.391 1.967) 3.119 4.274 ( 5.319 1.720 1.351) 5.751 4.300 ( 4.621 1.867 2.286) 5.483 4.349 ( -1.328 -0.522 -1.101) 1.802 4.450 ( 5.506 1.664 0.034) 5.752 4.546 ( -2.476 1.007 -0.116) 2.676 4.574 ( -0.025 -0.672 1.196) 1.372 4.624 ( -0.858 0.716 1.193) 1.634 4.660 ( -1.643 -0.599 -0.800) 1.923 4.707 ( -0.669 1.141 0.482) 1.408 4.761 ( -1.547 1.039 0.567) 1.948 4.829 ( -5.270 1.799 0.476) 5.589 4.880 ( 3.342 0.312 -1.684) 3.755 4.953 ( -1.847 -2.065 0.359) 2.793 5.074 ( 3.034 -2.036 -1.603) 3.991 5.093 ( 3.039 -2.292 0.942) 3.921 5.157 ( 0.732 -2.795 0.115) 2.891 5.159 ( 0.435 -3.176 0.074) 3.207 5.189 ( -1.244 -3.526 0.139) 3.742 5.245 ( -1.383 -2.165 -0.487) 2.615 5.272 ( 3.819 -0.633 0.359) 3.888 5.319 ( 6.006 -1.767 0.197) 6.264 5.541 ( -2.103 0.045 0.263) 2.119 5.562 ( -1.072 0.758 -0.689) 1.483 5.592 ( 0.738 0.556 -0.048) 0.925 5.614 ( 0.451 0.148 0.316) 0.570 5.678 ( -2.773 -2.033 -0.293) 3.451 5.723 ( -0.420 -1.396 -0.159) 1.466 5.862 ( -1.037 0.352 0.838) 1.380 5.897 ( -0.599 -0.132 -0.856) 1.053 5.988 ( -0.009 1.125 -0.054) 1.126 5.999 ( -0.544 0.176 0.369) 0.680 6.042 ( 1.553 1.278 0.222) 2.024 6.057 ( 1.697 2.191 -0.191) 2.778 6.176 ( -0.966 1.392 0.825) 1.884 6.195 ( -0.905 1.050 -0.986) 1.701 6.233 ( 0.690 -1.193 0.272) 1.405 6.245 ( 0.547 -1.703 -0.126) 1.793 6.265 ( -1.135 0.460 -0.074) 1.227 6.281 ( -1.199 0.768 0.240) 1.444 6.342 ( 1.568 -0.644 -0.460) 1.756 6.351 ( 1.976 -0.469 0.559) 2.107 6.423 ( -2.454 -0.433 -0.441) 2.530 6.442 ( -2.786 0.396 0.590) 2.875 6.546 ( 1.372 2.209 0.383) 2.629 6.563 ( 0.853 2.083 -0.330) 2.275 6.593 ( 2.025 -0.474 0.872) 2.255 6.608 ( 1.885 -1.842 -0.516) 2.686 6.653 ( -0.688 0.609 0.734) 1.176 6.681 ( 0.323 -0.517 -0.053) 0.612 6.691 ( 1.232 -0.512 -0.225) 1.353 6.704 ( -0.363 -0.267 -0.609) 0.758 6.725 ( 1.466 0.928 0.759) 1.894 6.750 ( 1.550 1.560 -1.412) 2.613 6.751 ( 0.813 0.087 -0.411) 0.915 6.774 ( 0.649 0.817 -0.007) 1.043 6.818 ( -0.460 0.899 0.369) 1.075 6.849 ( 1.024 0.466 -0.764) 1.360 6.896 ( 1.293 0.694 0.183) 1.478 6.900 ( 1.624 0.866 -0.362) 1.875 6.949 ( -1.180 0.945 -0.034) 1.512 6.964 ( -0.968 1.396 -0.163) 1.707 6.985 ( -0.302 1.423 0.624) 1.583 7.001 ( 0.116 1.970 -0.940) 2.186 7.011 ( -0.499 0.715 0.491) 1.001 7.032 ( 0.669 -0.061 -0.849) 1.083 7.078 ( 1.715 -0.184 0.677) 1.853 7.083 ( 0.520 -0.137 0.390) 0.665 7.112 ( 0.265 -0.379 -1.055) 1.152 7.123 ( -0.696 0.962 -0.787) 1.425 7.323 ( -1.253 -2.288 1.538) 3.029 7.365 ( -1.376 -2.616 -1.204) 3.192 7.424 ( 0.237 0.020 0.417) 0.480 7.430 ( -0.394 0.485 2.178) 2.266 7.480 ( -0.818 0.531 -1.882) 2.120 7.514 ( -1.091 -1.863 -0.733) 2.280 ======================= Grid point 42 (19/28) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -10.478 4.462 5.434) 12.619 0.937 ( 14.539 5.640 3.949) 16.087 0.974 ( 5.249 8.416 2.504) 10.230 1.025 ( -7.316 5.715 1.687) 9.435 1.081 ( 1.991 3.838 -4.654) 6.352 1.132 ( -9.311 8.277 -1.804) 12.588 1.194 ( -2.966 9.533 -7.230) 12.326 1.237 ( 8.496 7.398 -5.974) 12.751 1.496 ( 8.732 2.577 3.598) 9.789 1.532 ( -11.639 2.142 2.010) 12.004 1.555 ( 6.995 4.116 2.116) 8.387 1.580 ( -2.675 4.829 0.185) 5.523 1.709 ( 0.835 3.088 1.495) 3.531 1.758 ( -1.241 1.886 -1.359) 2.635 1.824 ( -0.283 3.700 2.534) 4.494 1.851 ( -0.577 2.050 1.056) 2.377 1.958 ( 0.854 4.203 -0.864) 4.375 1.974 ( 1.125 1.776 -1.350) 2.498 2.050 ( -3.227 -4.950 2.021) 6.245 2.080 ( 2.153 -1.106 -0.091) 2.422 2.126 ( -1.433 1.417 1.161) 2.326 2.130 ( 4.887 -1.204 1.302) 5.199 2.163 ( 0.390 2.305 -1.467) 2.760 2.203 ( -4.069 3.191 -2.827) 5.893 2.248 ( -0.798 -2.117 2.255) 3.194 2.269 ( -6.822 4.297 0.771) 8.099 2.301 ( 2.904 -0.358 -0.800) 3.033 2.327 ( 2.871 -0.306 -2.819) 4.035 2.386 ( 0.680 -2.235 0.506) 2.390 2.406 ( -2.839 -0.290 0.439) 2.887 2.419 ( 0.551 2.108 -0.264) 2.195 2.442 ( 2.568 -0.911 -2.081) 3.429 2.473 ( 1.450 1.294 1.805) 2.653 2.514 ( -3.318 -0.581 -2.047) 3.942 2.583 ( 2.608 -4.246 3.221) 5.933 2.624 ( -0.172 -2.955 1.201) 3.195 2.666 ( 1.157 -2.998 0.512) 3.254 2.675 ( 0.528 -0.499 -0.572) 0.925 2.716 ( -0.352 -1.454 0.498) 1.577 2.719 ( -1.811 -1.257 -0.752) 2.329 2.755 ( -1.510 -0.700 2.272) 2.816 2.790 ( -0.731 -2.435 -0.668) 2.629 2.818 ( 1.173 -1.990 0.630) 2.394 2.826 ( 0.614 -2.175 -1.819) 2.902 2.849 ( -1.985 -3.260 2.039) 4.327 2.862 ( 1.653 -4.121 0.881) 4.527 2.899 ( -0.060 -4.699 -2.636) 5.388 2.930 ( 0.313 -1.106 0.109) 1.154 2.941 ( -3.588 -2.113 -2.182) 4.701 2.955 ( 0.218 -3.702 -3.396) 5.029 2.998 ( 1.563 -0.441 1.442) 2.171 3.017 ( -1.681 -0.088 0.589) 1.783 3.046 ( -3.817 -0.192 -1.525) 4.114 3.057 ( 3.673 -1.457 -1.946) 4.405 3.095 ( 0.371 -1.509 2.205) 2.697 3.122 ( 2.815 -0.613 -0.922) 3.025 3.162 ( 0.125 -0.300 2.024) 2.050 3.196 ( -3.127 -3.730 -0.952) 4.959 3.206 ( 2.578 -2.431 -0.097) 3.544 3.217 ( 2.622 -0.152 -0.365) 2.652 3.244 ( 0.413 -1.585 -0.161) 1.646 3.267 ( -1.869 -0.419 1.554) 2.466 3.309 ( 1.252 1.392 -2.627) 3.226 3.328 ( 1.336 0.678 -1.296) 1.981 3.340 ( 2.364 0.434 -0.250) 2.417 3.369 ( -1.038 -2.462 -1.541) 3.084 3.377 ( -3.113 -0.066 3.645) 4.794 3.403 ( 0.885 -2.308 0.053) 2.472 3.425 ( -0.609 -2.226 -1.821) 2.940 3.463 ( 0.900 -2.445 -0.650) 2.685 3.476 ( -1.487 0.241 -1.792) 2.341 3.486 ( 0.058 0.396 -2.904) 2.932 3.580 ( -3.465 -1.183 2.746) 4.577 3.600 ( -1.092 -1.122 2.471) 2.925 3.611 ( 2.666 -0.701 0.783) 2.866 3.666 ( 2.607 -0.977 2.248) 3.578 3.693 ( 2.169 -1.775 -1.552) 3.203 3.714 ( 0.960 -2.787 0.820) 3.060 3.746 ( 1.734 1.753 0.092) 2.467 3.778 ( 0.332 1.265 0.996) 1.644 3.809 ( 0.055 1.091 -1.582) 1.922 3.844 ( -3.989 1.320 -0.763) 4.270 3.869 ( 2.707 1.809 -1.536) 3.600 3.879 ( -1.186 -0.947 -2.319) 2.772 3.905 ( -1.482 0.946 0.685) 1.887 3.973 ( -1.216 0.719 -1.339) 1.947 4.018 ( -3.675 1.826 1.588) 4.400 4.037 ( 3.025 2.265 -0.721) 3.847 4.088 ( -3.911 -1.407 1.794) 4.527 4.118 ( 4.595 -2.027 0.712) 5.072 4.183 ( -0.613 -0.254 1.813) 1.931 4.202 ( -1.278 0.096 0.464) 1.363 4.266 ( 0.504 1.457 3.736) 4.041 4.307 ( -2.196 2.031 2.663) 4.005 4.339 ( -0.328 2.485 2.445) 3.502 4.389 ( -0.675 0.941 -1.594) 1.970 4.511 ( 2.260 -0.170 2.131) 3.111 4.576 ( 0.130 -0.694 -1.980) 2.102 4.590 ( 0.416 -0.099 0.246) 0.493 4.610 ( -1.381 0.418 -2.329) 2.740 4.648 ( -0.176 1.251 0.109) 1.268 4.670 ( 2.141 2.018 -1.906) 3.506 4.758 ( 1.110 1.217 -1.159) 2.014 4.761 ( 0.871 1.538 -0.863) 1.967 4.905 ( -3.735 0.015 2.255) 4.363 4.933 ( 1.753 0.072 -0.543) 1.837 5.108 ( 1.065 -2.625 0.498) 2.876 5.119 ( -1.975 -3.025 -0.360) 3.630 5.147 ( -0.382 -2.901 0.226) 2.934 5.162 ( 2.000 -2.815 -0.750) 3.534 5.196 ( -2.065 -1.905 0.688) 2.892 5.206 ( 0.796 -1.395 -0.292) 1.632 5.357 ( 1.270 -1.674 1.002) 2.328 5.387 ( -1.577 -0.526 -1.509) 2.245 5.511 ( 1.422 -1.874 1.057) 2.579 5.537 ( -0.977 -1.692 -1.189) 2.287 5.607 ( -0.478 0.056 0.020) 0.481 5.613 ( 0.999 0.128 -0.426) 1.094 5.660 ( 1.438 -0.368 1.740) 2.288 5.696 ( -1.828 -0.492 -1.379) 2.343 5.855 ( 0.516 -0.035 1.297) 1.396 5.884 ( -0.396 -0.658 -1.194) 1.420 5.991 ( -0.410 0.443 0.354) 0.700 5.998 ( 0.576 0.743 -0.332) 0.997 6.059 ( 0.072 1.777 0.874) 1.982 6.076 ( -0.241 1.759 -0.605) 1.875 6.159 ( -0.224 3.033 0.905) 3.173 6.181 ( 0.172 3.017 -0.975) 3.176 6.247 ( -0.731 -1.142 -0.017) 1.356 6.249 ( 0.902 -1.126 -0.101) 1.446 6.257 ( -0.805 -0.278 0.301) 0.903 6.261 ( 0.741 -0.523 0.085) 0.910 6.362 ( -0.982 -0.997 0.355) 1.443 6.372 ( 1.467 -0.738 -0.477) 1.710 6.400 ( -1.583 -0.430 0.871) 1.857 6.415 ( 1.083 -0.983 -0.408) 1.519 6.560 ( 0.041 2.990 0.367) 3.013 6.568 ( -0.030 2.882 -0.369) 2.906 6.612 ( 0.051 -0.960 0.406) 1.043 6.623 ( -0.056 -1.564 -0.482) 1.638 6.649 ( 0.374 -0.013 1.378) 1.428 6.676 ( -0.363 -0.939 -0.718) 1.237 6.699 ( -0.380 -1.372 0.406) 1.480 6.717 ( 0.608 -0.863 -1.155) 1.565 6.742 ( 0.411 0.011 0.499) 0.647 6.746 ( -0.304 0.349 0.112) 0.476 6.766 ( -0.923 1.862 0.685) 2.188 6.785 ( 0.225 0.128 -0.872) 0.910 6.821 ( 0.566 1.139 1.460) 1.937 6.854 ( -0.519 0.606 -1.346) 1.564 6.916 ( -0.424 -0.745 0.142) 0.869 6.920 ( 0.773 -0.203 -0.267) 0.842 6.934 ( -0.784 1.063 0.510) 1.416 6.948 ( 0.196 1.857 -0.668) 1.983 6.979 ( -0.113 1.637 0.774) 1.814 7.003 ( 0.517 1.559 -1.291) 2.089 7.011 ( 0.337 0.698 0.850) 1.150 7.033 ( -0.556 0.272 -0.985) 1.163 7.082 ( 0.082 0.045 1.006) 1.010 7.100 ( -0.735 -1.086 -0.119) 1.316 7.117 ( -0.553 -0.068 -0.564) 0.792 7.122 ( 1.114 0.938 -1.256) 1.923 7.313 ( 0.323 -2.585 1.243) 2.886 7.342 ( -0.167 -3.208 -1.334) 3.478 7.419 ( -0.510 0.808 1.545) 1.817 7.438 ( 0.882 0.034 1.261) 1.539 7.478 ( 0.010 -0.301 -1.391) 1.423 7.496 ( 0.056 -0.170 -1.603) 1.612 ======================= Grid point 44 (20/28) ======================= q-point: (-0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -10.619 7.368 10.504) 16.655 0.750 ( -12.486 11.856 6.094) 18.265 0.958 ( -7.329 10.672 -7.471) 14.947 1.027 ( -8.975 7.370 -7.967) 14.083 1.157 ( -8.047 11.355 7.709) 15.910 1.214 ( 9.380 6.248 5.018) 12.337 1.227 ( 4.213 2.095 -1.146) 4.843 1.324 ( 9.576 5.061 -1.372) 10.917 1.362 ( 1.577 6.447 -3.484) 7.496 1.468 ( 11.323 5.188 -3.199) 12.860 1.678 ( -1.624 2.295 0.168) 2.817 1.718 ( -1.900 -0.533 0.218) 1.985 1.725 ( 1.680 2.685 0.245) 3.177 1.768 ( 6.835 1.155 3.002) 7.554 1.812 ( -1.875 1.602 0.245) 2.478 1.833 ( -2.772 2.297 -0.026) 3.600 1.910 ( -4.046 1.091 -1.602) 4.486 1.935 ( -5.010 0.633 -0.951) 5.139 1.984 ( -4.808 -0.001 -1.747) 5.116 2.045 ( -5.751 -0.620 -1.859) 6.075 2.086 ( -3.180 -0.956 4.526) 5.613 2.120 ( -1.101 3.337 -2.351) 4.227 2.154 ( 1.938 1.065 1.180) 2.506 2.176 ( -1.223 2.564 0.695) 2.925 2.207 ( -2.576 -2.974 0.089) 3.936 2.231 ( 1.118 1.584 2.504) 3.167 2.250 ( -2.771 -3.922 -1.294) 4.974 2.349 ( -0.432 -0.879 -0.576) 1.136 2.385 ( 1.849 2.012 -0.380) 2.759 2.409 ( 1.659 0.605 -0.608) 1.868 2.431 ( 1.208 -0.189 -2.354) 2.653 2.495 ( 2.663 -0.036 1.502) 3.057 2.507 ( 0.916 0.762 -3.283) 3.492 2.573 ( -0.786 -1.626 0.661) 1.924 2.607 ( 0.246 -1.566 2.112) 2.640 2.629 ( -0.857 -0.219 0.562) 1.048 2.676 ( 1.335 -2.418 -1.234) 3.025 2.683 ( 1.948 -3.442 2.215) 4.533 2.726 ( 2.309 -2.914 1.138) 3.888 2.728 ( -0.280 -2.788 -1.173) 3.038 2.754 ( 1.918 -1.075 -0.529) 2.261 2.776 ( 1.674 0.198 -0.302) 1.712 2.812 ( -0.005 -1.618 1.970) 2.549 2.831 ( 1.337 -0.150 0.067) 1.347 2.868 ( -1.111 -4.990 -1.233) 5.259 2.885 ( 0.564 -0.681 0.461) 0.997 2.892 ( 0.293 -3.624 0.187) 3.641 2.907 ( 3.065 -2.611 3.068) 5.062 2.936 ( -4.706 0.624 -1.040) 4.860 2.961 ( 0.687 -3.990 -1.964) 4.500 2.989 ( -0.132 -2.457 1.121) 2.704 3.025 ( 5.518 -2.160 -0.867) 5.989 3.071 ( 0.048 -1.677 0.686) 1.813 3.083 ( 3.377 -0.968 -0.543) 3.554 3.103 ( 1.120 -2.539 -1.502) 3.156 3.139 ( 0.433 -0.131 -0.012) 0.453 3.161 ( -2.711 -0.716 -1.176) 3.041 3.174 ( -0.521 -4.342 1.537) 4.636 3.212 ( 1.166 -0.714 1.167) 1.797 3.233 ( -0.469 -2.710 -1.619) 3.191 3.245 ( -0.018 0.538 -0.435) 0.692 3.308 ( 2.149 -2.753 -1.770) 3.916 3.318 ( -2.096 0.398 0.738) 2.258 3.346 ( 3.763 -0.658 0.443) 3.846 3.372 ( -1.714 0.446 -0.049) 1.772 3.383 ( -0.131 -3.237 -0.006) 3.240 3.394 ( 3.779 1.127 -0.597) 3.988 3.414 ( 0.949 -1.024 -0.183) 1.408 3.442 ( 2.934 0.741 -0.202) 3.032 3.448 ( -0.791 -2.865 0.606) 3.034 3.499 ( 7.506 1.261 -1.410) 7.741 3.544 ( 1.311 2.459 0.446) 2.822 3.571 ( 2.322 -2.512 -2.905) 4.488 3.602 ( 2.720 -1.524 1.384) 3.411 3.660 ( 1.153 -2.781 1.841) 3.529 3.682 ( -0.653 0.296 -0.302) 0.778 3.714 ( -2.819 -1.972 -0.094) 3.441 3.721 ( 0.154 1.920 -0.097) 1.929 3.756 ( -0.337 -0.565 2.124) 2.224 3.766 ( 2.217 -0.607 -1.916) 2.992 3.803 ( -0.190 -0.610 -0.370) 0.738 3.869 ( 1.289 0.395 -2.398) 2.751 3.875 ( 0.657 1.623 -3.013) 3.485 3.888 ( 4.307 2.622 -1.316) 5.211 3.903 ( -3.879 -2.277 3.139) 5.485 3.938 ( 2.489 -1.230 -0.967) 2.940 3.985 ( 0.073 1.560 3.420) 3.760 4.017 ( -3.337 2.643 -1.087) 4.394 4.080 ( -2.976 -0.623 2.354) 3.845 4.092 ( -5.243 0.079 2.582) 5.845 4.156 ( -4.330 0.874 2.310) 4.985 4.190 ( -1.814 1.359 0.537) 2.329 4.253 ( -0.413 0.321 -1.280) 1.383 4.262 ( 1.281 -0.237 4.212) 4.409 4.323 ( -3.260 1.687 0.289) 3.682 4.340 ( 0.705 1.116 0.050) 1.321 4.532 ( -0.648 -0.875 -0.631) 1.259 4.546 ( -0.978 0.935 -4.776) 4.964 4.598 ( 2.597 0.284 0.056) 2.613 4.623 ( 0.995 -0.140 1.745) 2.014 4.657 ( 0.835 0.389 -0.691) 1.152 4.681 ( -1.893 2.194 2.670) 3.941 4.783 ( 1.548 0.986 -0.859) 2.026 4.815 ( -1.440 1.895 1.307) 2.715 4.883 ( 5.010 -0.373 -1.825) 5.345 4.946 ( -0.158 -1.143 0.995) 1.523 5.053 ( -4.452 -3.146 0.088) 5.453 5.110 ( -2.125 -1.808 -0.827) 2.909 5.142 ( -0.688 -3.088 1.282) 3.413 5.157 ( 0.473 -3.032 0.070) 3.069 5.212 ( 1.936 -4.059 -1.220) 4.660 5.229 ( 0.578 -1.498 0.655) 1.734 5.286 ( -3.006 -0.280 -0.642) 3.087 5.315 ( -6.589 -2.273 0.521) 6.989 5.546 ( 1.556 0.463 0.290) 1.649 5.559 ( 1.989 -0.008 -0.844) 2.161 5.595 ( -0.813 0.681 -0.188) 1.076 5.613 ( -1.152 0.778 0.369) 1.438 5.684 ( 1.234 -1.625 -0.721) 2.164 5.713 ( 2.130 -2.031 0.523) 2.990 5.872 ( 0.901 0.334 0.989) 1.379 5.888 ( 0.620 -0.050 -1.057) 1.226 5.986 ( 0.248 0.473 0.097) 0.542 6.005 ( 0.284 0.613 0.002) 0.675 6.040 ( -1.734 1.939 0.344) 2.624 6.056 ( -1.521 1.842 -0.120) 2.392 6.171 ( 0.925 1.416 0.797) 1.870 6.199 ( 0.923 0.860 -0.832) 1.512 6.234 ( -0.678 -1.383 0.227) 1.557 6.244 ( -0.360 -1.220 -0.126) 1.278 6.267 ( 1.174 0.243 -0.240) 1.223 6.282 ( 1.143 0.895 0.213) 1.467 6.334 ( -1.837 -0.856 0.161) 2.033 6.356 ( -1.952 -0.253 0.093) 1.970 6.420 ( 2.963 0.059 -0.139) 2.967 6.447 ( 2.455 -0.214 0.172) 2.470 6.548 ( -1.276 1.958 0.358) 2.364 6.561 ( -1.066 2.335 -0.288) 2.582 6.593 ( -2.291 -0.886 0.729) 2.562 6.609 ( -1.547 -1.797 -0.386) 2.402 6.660 ( 0.453 1.134 0.968) 1.558 6.673 ( 0.121 0.048 -0.276) 0.305 6.694 ( 0.068 -0.810 -0.372) 0.894 6.707 ( -1.913 -0.570 -0.820) 2.159 6.710 ( -1.915 1.658 0.808) 2.659 6.740 ( -0.508 -0.071 -0.269) 0.579 6.762 ( -0.167 -0.397 -0.554) 0.702 6.777 ( -0.818 1.705 -0.629) 1.993 6.824 ( -0.280 1.204 0.392) 1.297 6.840 ( -0.496 0.937 -0.481) 1.164 6.892 ( -1.707 0.671 0.235) 1.850 6.902 ( -1.338 0.751 -0.251) 1.555 6.947 ( 1.292 0.987 0.013) 1.625 6.962 ( 0.825 1.224 -0.032) 1.476 6.983 ( 0.354 1.657 0.488) 1.763 7.007 ( -0.772 1.456 -1.149) 2.009 7.017 ( 0.337 0.765 0.288) 0.884 7.026 ( 0.267 0.876 -0.483) 1.035 7.078 ( -1.352 -0.986 0.756) 1.836 7.092 ( 0.248 0.145 0.816) 0.865 7.099 ( -0.814 0.709 -1.167) 1.590 7.125 ( 0.062 0.193 -0.984) 1.005 7.330 ( 1.154 -2.555 1.505) 3.183 7.362 ( 1.535 -2.744 -1.450) 3.463 7.413 ( 0.054 1.057 1.087) 1.517 7.442 ( -0.549 -0.120 1.047) 1.188 7.487 ( 1.330 -1.383 -1.570) 2.479 7.517 ( 1.351 -1.237 -1.347) 2.274 ======================= Grid point 45 (21/28) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 1.527 13.853 9.320) 16.766 0.957 ( 1.534 15.088 3.565) 15.579 1.083 ( -3.210 11.088 -6.000) 13.010 1.154 ( 0.587 10.514 -5.845) 12.044 1.261 ( -1.192 4.436 4.600) 6.501 1.349 ( -1.070 7.900 -2.564) 8.374 1.522 ( -0.401 12.168 4.797) 13.085 1.609 ( 2.705 6.263 -2.866) 7.400 1.633 ( 2.010 -0.575 2.999) 3.656 1.677 ( -2.583 1.781 0.405) 3.163 1.708 ( -4.620 4.893 1.357) 6.864 1.722 ( -1.675 0.722 -1.518) 2.373 1.732 ( 2.506 1.857 -0.846) 3.231 1.774 ( 3.817 -2.354 -3.909) 5.949 1.810 ( -0.700 -0.078 -0.769) 1.043 1.813 ( 1.830 2.568 1.145) 3.354 1.875 ( -3.361 6.620 -1.172) 7.516 1.889 ( 1.988 4.172 -1.410) 4.832 1.968 ( -3.213 -0.935 1.121) 3.529 2.019 ( 1.298 1.374 -2.927) 3.484 2.093 ( 1.640 2.339 2.523) 3.812 2.110 ( 0.163 1.002 1.505) 1.816 2.131 ( 2.025 -2.639 -0.682) 3.396 2.170 ( 0.310 1.656 -2.615) 3.111 2.220 ( -1.076 1.529 3.389) 3.870 2.276 ( 0.596 0.541 3.092) 3.195 2.296 ( 1.680 0.879 -1.562) 2.457 2.340 ( 1.137 0.736 0.893) 1.622 2.365 ( -2.064 -1.702 0.699) 2.765 2.405 ( -2.513 2.487 0.983) 3.670 2.418 ( 0.116 -1.562 -2.637) 3.067 2.461 ( -2.247 -1.543 -1.613) 3.167 2.513 ( 0.438 -3.143 2.077) 3.793 2.551 ( 1.978 -4.206 2.107) 5.103 2.568 ( -0.540 -0.553 -1.263) 1.481 2.576 ( 0.390 -0.932 -0.414) 1.092 2.624 ( 1.351 -3.106 0.367) 3.407 2.636 ( 2.432 -0.267 -2.744) 3.677 2.684 ( -0.890 -5.037 1.464) 5.320 2.699 ( -0.860 -2.402 2.699) 3.715 2.721 ( -1.309 -5.904 -1.097) 6.146 2.751 ( 0.771 -1.804 0.415) 2.006 2.757 ( 1.233 -1.736 0.409) 2.168 2.787 ( 0.219 -1.974 -1.423) 2.444 2.792 ( -1.873 0.063 -2.660) 3.254 2.821 ( 0.705 -0.460 -1.282) 1.533 2.841 ( -3.100 -0.438 -2.219) 3.838 2.881 ( 1.901 -2.247 -1.907) 3.507 2.937 ( -1.162 0.174 0.257) 1.203 2.953 ( 0.646 -2.256 -0.656) 2.437 2.979 ( 1.571 -1.230 2.193) 2.964 3.016 ( 0.671 -1.726 2.028) 2.747 3.044 ( 0.956 -2.228 -0.644) 2.509 3.051 ( -1.636 -0.858 -2.447) 3.066 3.084 ( -0.799 -1.155 1.989) 2.435 3.102 ( -1.717 -1.049 -0.172) 2.019 3.113 ( -0.815 -2.389 -1.351) 2.863 3.153 ( 3.074 -1.379 -1.474) 3.678 3.190 ( 0.539 -4.615 0.672) 4.695 3.217 ( 0.437 -3.277 -0.324) 3.322 3.224 ( -0.465 -3.100 1.105) 3.324 3.256 ( 0.670 -0.488 -0.822) 1.167 3.292 ( -1.998 -0.806 0.600) 2.237 3.307 ( -0.601 0.332 -0.694) 0.976 3.336 ( -1.356 -0.488 1.462) 2.053 3.362 ( 3.473 -2.208 0.082) 4.116 3.366 ( 0.738 0.554 0.004) 0.923 3.379 ( -2.659 -2.453 -0.798) 3.705 3.471 ( 1.577 -1.403 2.878) 3.569 3.490 ( 0.008 -4.612 2.079) 5.059 3.525 ( -1.583 -0.317 -0.568) 1.711 3.566 ( -2.432 -1.279 -0.925) 2.899 3.581 ( 3.203 -1.210 -0.321) 3.439 3.599 ( -0.517 0.131 -1.921) 1.994 3.630 ( 3.914 0.963 2.000) 4.500 3.662 ( 1.968 -4.307 1.266) 4.902 3.684 ( -3.308 0.737 -1.446) 3.684 3.717 ( -1.007 -1.719 -2.703) 3.358 3.756 ( 1.626 2.037 4.922) 5.570 3.795 ( -4.076 2.214 2.646) 5.340 3.819 ( -5.794 -0.279 1.080) 5.900 3.844 ( -3.283 1.858 2.820) 4.710 3.892 ( -0.763 -0.130 1.534) 1.718 3.907 ( 3.248 0.070 -0.909) 3.374 3.929 ( 3.127 0.753 -2.306) 3.957 3.991 ( -1.707 2.915 2.087) 3.970 3.995 ( 0.214 2.153 -3.791) 4.365 4.034 ( -0.925 1.253 3.081) 3.452 4.054 ( 1.887 2.657 -2.026) 3.837 4.136 ( 6.199 2.417 -5.991) 8.953 4.160 ( -2.043 0.213 -0.282) 2.074 4.182 ( 3.552 -0.845 -2.074) 4.199 4.227 ( 1.616 0.394 1.030) 1.957 4.264 ( 1.107 0.257 -1.467) 1.856 4.291 ( -1.271 0.326 0.461) 1.391 4.335 ( -1.590 -1.450 -2.527) 3.319 4.519 ( -3.196 2.572 3.023) 5.096 4.575 ( 0.543 0.826 -1.967) 2.201 4.638 ( -3.267 2.103 2.489) 4.614 4.648 ( -0.041 0.731 2.449) 2.556 4.679 ( 0.511 0.745 0.656) 1.117 4.713 ( 2.287 2.162 -0.425) 3.176 4.805 ( -1.373 0.590 0.365) 1.538 4.815 ( 2.013 -1.043 -0.878) 2.431 4.896 ( -2.112 -2.189 2.516) 3.948 4.920 ( 2.535 -3.416 0.880) 4.344 4.986 ( 1.348 -0.047 0.041) 1.349 5.026 ( -1.109 -1.809 -2.795) 3.509 5.044 ( -1.283 -5.212 0.974) 5.456 5.070 ( 0.715 -6.150 -0.764) 6.238 5.081 ( -0.193 -4.048 0.627) 4.100 5.102 ( -0.073 -4.598 -0.649) 4.644 5.299 ( -0.105 3.564 0.606) 3.616 5.317 ( 0.047 2.997 -0.891) 3.127 5.594 ( -0.523 -0.314 0.279) 0.671 5.605 ( 0.261 -0.625 -0.085) 0.682 5.608 ( 1.022 1.549 -0.121) 1.859 5.620 ( -1.456 0.717 -0.573) 1.721 5.649 ( -0.716 -1.598 0.583) 1.846 5.661 ( 1.376 -1.565 -0.420) 2.126 5.893 ( -0.290 0.684 0.561) 0.931 5.905 ( 0.248 0.367 -0.495) 0.665 5.993 ( 0.318 -1.157 0.530) 1.312 6.004 ( -0.431 -1.240 -0.435) 1.383 6.043 ( -0.169 0.513 0.543) 0.766 6.054 ( 0.282 0.507 -0.402) 0.706 6.175 ( 0.095 -3.142 0.622) 3.204 6.189 ( -0.093 -3.189 -0.570) 3.241 6.223 ( 0.156 3.310 0.428) 3.341 6.235 ( -0.143 2.854 -0.578) 2.916 6.304 ( -0.352 0.343 0.211) 0.535 6.308 ( 0.334 0.499 -0.055) 0.603 6.326 ( -0.284 -0.141 0.125) 0.341 6.329 ( 0.345 0.563 -0.142) 0.675 6.470 ( -0.935 -2.913 0.457) 3.093 6.480 ( 0.805 -3.003 -0.396) 3.134 6.537 ( 0.094 2.129 0.560) 2.203 6.549 ( 0.114 2.384 -0.390) 2.418 6.555 ( 0.150 -0.475 0.523) 0.722 6.567 ( -0.278 0.007 -0.499) 0.571 6.660 ( 0.256 -1.320 0.267) 1.371 6.665 ( -0.392 -1.348 -0.182) 1.415 6.687 ( -0.808 -0.012 1.103) 1.367 6.714 ( 1.238 -0.258 -1.084) 1.666 6.727 ( -0.143 1.507 0.300) 1.544 6.737 ( 0.030 1.394 -0.425) 1.457 6.785 ( 0.021 1.605 0.444) 1.665 6.795 ( 0.013 0.701 -0.414) 0.814 6.853 ( -0.133 1.436 0.568) 1.550 6.865 ( -0.040 1.738 -0.462) 1.799 6.910 ( 0.134 0.962 0.297) 1.015 6.916 ( 0.032 0.806 -0.184) 0.828 6.993 ( 0.008 1.157 0.043) 1.158 7.002 ( 0.237 0.936 -0.712) 1.199 7.016 ( -0.238 0.606 0.007) 0.651 7.018 ( 0.204 0.875 -0.174) 0.916 7.032 ( -0.331 -0.744 0.507) 0.959 7.040 ( 0.034 -0.191 0.149) 0.245 7.053 ( -0.049 0.262 -0.033) 0.268 7.063 ( -0.015 1.312 -0.538) 1.418 7.135 ( -0.319 1.795 1.377) 2.285 7.165 ( 0.301 2.318 -1.214) 2.634 7.267 ( -0.012 -3.758 1.499) 4.046 7.304 ( 0.051 -3.757 -1.701) 4.125 7.437 ( -0.507 0.802 1.249) 1.569 7.445 ( 0.460 1.184 1.245) 1.779 7.480 ( 0.391 -0.165 -1.128) 1.205 7.494 ( -0.431 -0.727 -1.560) 1.774 ======================= Grid point 46 (22/28) ======================= q-point: ( 0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 7.793 12.942 5.971) 16.244 1.045 ( 1.640 8.677 -7.817) 11.794 1.096 ( 7.379 13.021 4.594) 15.656 1.209 ( 1.585 6.530 -1.469) 6.878 1.283 ( 2.851 8.013 2.039) 8.746 1.321 ( 0.721 6.859 -0.773) 6.940 1.455 ( -6.648 10.819 1.405) 12.776 1.561 ( -3.625 7.157 -1.061) 8.093 1.572 ( -4.060 9.231 -2.425) 10.372 1.592 ( -5.284 10.886 0.922) 12.135 1.673 ( 0.687 -3.376 1.011) 3.591 1.701 ( -2.914 0.902 1.757) 3.521 1.730 ( 1.450 4.313 0.041) 4.551 1.820 ( 2.889 -2.082 -0.193) 3.566 1.843 ( -0.397 -1.237 -0.890) 1.575 1.861 ( 0.079 1.560 0.355) 1.602 1.900 ( 1.813 -2.408 -2.265) 3.771 1.948 ( 2.366 -1.258 0.154) 2.684 1.988 ( 3.672 1.079 -0.430) 3.851 2.039 ( 2.245 2.682 0.456) 3.528 2.088 ( 0.345 0.732 -0.834) 1.161 2.143 ( 0.171 -1.228 -0.180) 1.253 2.179 ( 3.925 1.073 -0.958) 4.180 2.217 ( 0.575 0.302 1.720) 1.839 2.237 ( 4.017 2.107 -0.982) 4.641 2.273 ( 1.434 3.383 -2.098) 4.231 2.303 ( 0.746 -0.177 -0.722) 1.053 2.355 ( 0.310 -2.469 5.317) 5.871 2.365 ( 2.677 3.130 2.792) 4.976 2.386 ( -0.647 0.169 1.374) 1.528 2.408 ( 3.679 -3.078 -0.810) 4.865 2.458 ( -0.345 3.201 -0.592) 3.273 2.514 ( -0.486 -0.862 -0.797) 1.270 2.555 ( -5.462 1.120 -0.577) 5.606 2.575 ( 0.749 -1.393 0.285) 1.607 2.601 ( 1.611 -3.387 1.193) 3.936 2.612 ( -3.171 -2.380 -2.129) 4.500 2.632 ( -0.668 -4.122 1.798) 4.546 2.678 ( -0.325 -1.220 1.893) 2.275 2.693 ( 0.513 -3.074 0.110) 3.118 2.708 ( 0.388 -3.022 -2.711) 4.078 2.725 ( -2.229 -3.652 1.996) 4.721 2.751 ( -1.826 -1.285 -2.639) 3.457 2.762 ( -0.661 -4.004 -0.349) 4.073 2.798 ( 1.396 -1.958 0.501) 2.456 2.825 ( -1.076 -1.049 0.112) 1.507 2.849 ( 1.755 -0.668 -2.145) 2.851 2.913 ( -1.402 -1.373 -1.250) 2.327 2.927 ( 0.008 -2.072 -0.975) 2.291 2.936 ( -1.729 -2.633 -2.010) 3.737 2.956 ( -0.882 1.782 -0.552) 2.063 3.000 ( -3.393 -3.109 -0.359) 4.615 3.015 ( 1.077 -1.076 0.563) 1.623 3.039 ( -1.745 -1.985 1.586) 3.083 3.083 ( 1.011 1.424 -0.998) 2.012 3.102 ( 1.489 0.946 -0.127) 1.768 3.129 ( 0.950 -4.230 2.067) 4.803 3.171 ( -1.428 -5.493 0.656) 5.714 3.174 ( -1.078 0.726 1.053) 1.673 3.199 ( -2.743 -2.166 -2.626) 4.371 3.220 ( -2.619 -2.851 0.852) 3.964 3.232 ( 1.745 -3.131 -3.000) 4.674 3.251 ( -0.179 0.097 0.682) 0.711 3.290 ( -1.035 -1.116 -0.291) 1.549 3.309 ( -2.706 -0.913 -2.054) 3.517 3.364 ( -1.360 -1.433 2.286) 3.022 3.374 ( 3.531 -0.244 0.203) 3.546 3.412 ( -7.196 1.723 2.215) 7.724 3.448 ( 0.318 -0.921 0.304) 1.021 3.471 ( -0.108 -1.278 -0.620) 1.424 3.500 ( -2.445 1.497 0.292) 2.882 3.528 ( -0.050 -3.985 -0.169) 3.989 3.551 ( -2.714 2.048 -1.594) 3.756 3.580 ( -1.150 0.480 2.323) 2.636 3.618 ( -1.620 -3.776 -2.837) 4.993 3.640 ( -4.255 -0.197 -0.839) 4.341 3.671 ( -0.895 -1.854 2.836) 3.504 3.678 ( -2.227 0.333 3.368) 4.051 3.764 ( 2.374 -2.430 -1.756) 3.824 3.774 ( -0.905 -0.712 4.565) 4.708 3.787 ( 2.228 0.557 -0.059) 2.297 3.816 ( 2.154 -0.468 0.918) 2.388 3.868 ( -2.028 -0.823 -1.787) 2.825 3.904 ( -1.899 -0.086 1.044) 2.168 3.945 ( -1.731 1.545 -4.042) 4.661 3.998 ( -1.149 -2.338 -2.423) 3.557 4.047 ( 2.618 1.467 0.149) 3.005 4.065 ( 1.004 3.108 -0.120) 3.268 4.072 ( 2.538 0.067 -0.767) 2.652 4.097 ( 0.206 0.250 -0.183) 0.372 4.195 ( -0.789 1.305 1.229) 1.959 4.230 ( 0.102 0.631 -1.743) 1.857 4.310 ( 2.937 2.575 2.220) 4.493 4.315 ( 2.933 1.406 1.684) 3.662 4.335 ( 2.279 -0.180 -0.443) 2.329 4.349 ( 5.722 1.400 -0.544) 5.916 4.507 ( 4.790 3.592 -0.354) 5.997 4.563 ( -0.817 0.305 0.104) 0.879 4.572 ( -3.476 0.750 0.660) 3.617 4.639 ( -0.829 0.550 1.005) 1.414 4.666 ( -0.888 1.066 -1.023) 1.724 4.733 ( -1.081 1.118 0.951) 1.823 4.784 ( -1.021 0.819 0.403) 1.369 4.843 ( -3.216 -0.919 0.551) 3.390 4.866 ( 1.528 -2.273 0.130) 2.742 4.930 ( 0.183 -0.469 -0.559) 0.752 5.019 ( 2.910 -3.112 0.170) 4.264 5.022 ( 1.644 -2.770 -0.991) 3.370 5.076 ( -0.532 -4.219 0.413) 4.272 5.095 ( 0.254 -3.407 0.003) 3.416 5.109 ( 4.671 -2.819 -1.396) 5.631 5.151 ( 4.415 -4.468 1.004) 6.361 5.292 ( 0.086 2.576 0.521) 2.629 5.326 ( 2.270 1.881 -0.493) 2.989 5.549 ( -5.514 -0.238 -0.121) 5.520 5.573 ( -2.662 -1.101 0.092) 2.883 5.605 ( 0.198 -0.620 -0.777) 1.013 5.614 ( -1.341 -0.383 -0.058) 1.396 5.632 ( 0.996 0.322 0.577) 1.196 5.689 ( 0.439 -0.985 -0.185) 1.094 5.877 ( -1.007 1.149 0.533) 1.618 5.899 ( -0.893 0.536 -0.387) 1.111 5.989 ( -0.342 -0.956 0.482) 1.124 5.991 ( -0.397 -0.894 -0.366) 1.044 6.052 ( 0.743 -0.553 0.426) 1.019 6.073 ( 0.863 -0.653 -0.249) 1.110 6.172 ( -0.326 -2.937 0.403) 2.983 6.183 ( -0.483 -3.246 -0.400) 3.306 6.240 ( 1.607 3.066 0.372) 3.482 6.250 ( 1.479 3.345 -0.482) 3.689 6.299 ( -0.442 1.266 0.127) 1.347 6.309 ( -0.633 1.381 -0.016) 1.519 6.333 ( 1.352 0.014 -0.445) 1.423 6.344 ( 1.433 -0.241 0.516) 1.542 6.422 ( -3.102 0.078 0.083) 3.104 6.452 ( -2.965 0.183 -0.062) 2.971 6.548 ( 1.242 -1.871 0.246) 2.259 6.558 ( 1.201 -1.572 -0.234) 1.993 6.594 ( 2.759 1.042 0.539) 2.998 6.605 ( 2.556 0.499 -0.318) 2.623 6.647 ( -1.235 -1.377 0.186) 1.858 6.659 ( -0.344 -1.700 0.171) 1.743 6.676 ( -0.895 -0.201 0.369) 0.989 6.713 ( -1.201 0.060 -0.557) 1.325 6.733 ( 0.404 0.906 0.151) 1.004 6.740 ( 0.401 0.127 -0.347) 0.545 6.795 ( 1.259 1.703 -0.424) 2.159 6.811 ( 1.282 1.277 0.186) 1.819 6.843 ( -1.143 1.448 0.522) 1.917 6.859 ( -0.475 1.001 -0.158) 1.119 6.907 ( -0.321 -0.185 0.374) 0.527 6.915 ( 0.031 0.373 -0.354) 0.515 6.979 ( -0.728 1.510 0.429) 1.730 6.994 ( -0.547 0.961 -0.925) 1.442 7.020 ( -0.316 0.462 0.689) 0.888 7.021 ( 0.478 1.504 -0.015) 1.579 7.039 ( 0.516 0.430 -0.289) 0.731 7.041 ( 0.107 0.764 -0.408) 0.873 7.055 ( 0.393 -0.465 0.487) 0.780 7.071 ( 0.717 0.131 -0.666) 0.988 7.133 ( 0.218 1.763 1.015) 2.046 7.166 ( -0.229 2.369 -0.777) 2.503 7.260 ( -0.568 -3.083 1.289) 3.390 7.296 ( -0.902 -3.211 -1.426) 3.627 7.430 ( -0.219 0.756 1.095) 1.348 7.450 ( 0.006 1.058 1.324) 1.695 7.479 ( -0.621 -0.366 -1.670) 1.819 7.485 ( -0.121 -0.431 -0.983) 1.080 ======================= Grid point 47 (23/28) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -10.193 8.865 0.593) 13.521 1.082 ( 3.031 6.679 -1.349) 7.458 1.109 ( 9.457 10.131 0.761) 13.880 1.165 ( -1.188 7.818 -3.290) 8.564 1.323 ( -4.291 11.583 4.925) 13.298 1.368 ( 1.801 12.557 3.892) 13.269 1.438 ( 6.224 9.718 -4.549) 12.405 1.480 ( -4.557 13.852 -5.099) 15.449 1.553 ( 5.277 4.554 3.660) 7.872 1.580 ( -4.141 3.133 2.060) 5.586 1.655 ( 2.411 2.983 -0.360) 3.852 1.695 ( -2.484 5.072 -3.457) 6.622 1.733 ( 2.843 0.344 0.774) 2.966 1.783 ( -4.178 -0.038 -2.313) 4.776 1.847 ( -0.674 -3.625 1.201) 3.878 1.874 ( -0.752 -2.854 -0.972) 3.108 1.930 ( 1.592 -1.441 2.823) 3.547 1.959 ( -0.874 -1.056 3.856) 4.092 1.965 ( -0.199 -3.139 -0.371) 3.167 2.054 ( 1.582 -0.766 -3.840) 4.223 2.152 ( -0.834 1.679 0.572) 1.960 2.155 ( 0.457 1.717 2.285) 2.895 2.210 ( 1.053 1.806 -2.028) 2.912 2.241 ( 0.843 -0.130 -0.713) 1.112 2.270 ( 4.048 2.152 -0.966) 4.685 2.281 ( -7.104 -1.363 -0.467) 7.249 2.360 ( 1.792 1.410 1.514) 2.737 2.378 ( 0.355 0.698 1.046) 1.307 2.384 ( -4.574 4.406 2.294) 6.752 2.412 ( -2.458 1.434 0.649) 2.919 2.445 ( 3.164 0.223 -1.308) 3.431 2.468 ( 1.754 -2.063 -2.005) 3.369 2.489 ( 4.457 3.069 1.002) 5.504 2.499 ( -1.690 -0.713 3.332) 3.803 2.521 ( -0.177 1.641 -0.338) 1.685 2.566 ( -0.704 -2.293 -1.883) 3.049 2.626 ( -0.435 -2.686 1.828) 3.278 2.643 ( -0.416 0.866 3.349) 3.484 2.658 ( 0.199 -4.018 2.820) 4.913 2.695 ( -0.834 -2.932 2.873) 4.189 2.720 ( -0.973 -3.214 -1.782) 3.802 2.727 ( 1.022 -4.646 1.441) 4.971 2.734 ( 1.544 -4.060 -1.396) 4.562 2.746 ( 1.883 -1.311 -0.850) 2.447 2.790 ( -1.576 -0.675 -1.629) 2.365 2.812 ( 0.001 -1.745 0.168) 1.753 2.860 ( -3.301 -0.794 -3.733) 5.046 2.871 ( -2.469 -2.369 -1.811) 3.871 2.882 ( 1.094 -3.173 -1.715) 3.769 2.900 ( 0.025 -1.627 -2.249) 2.776 2.951 ( -0.645 -2.565 0.745) 2.748 2.977 ( 2.064 -2.349 -0.995) 3.281 3.033 ( 0.296 0.091 0.393) 0.500 3.070 ( -0.555 2.564 -1.119) 2.852 3.091 ( -1.712 0.777 0.863) 2.068 3.104 ( -2.529 -2.566 3.012) 4.695 3.135 ( 2.263 -0.715 0.263) 2.388 3.141 ( -0.796 -1.373 0.922) 1.836 3.154 ( 1.306 -3.909 -1.886) 4.532 3.192 ( 0.853 -3.779 0.515) 3.908 3.217 ( 2.492 0.128 -2.451) 3.497 3.241 ( -2.003 -3.551 0.257) 4.085 3.251 ( -1.861 -1.820 -0.240) 2.613 3.276 ( 1.738 -0.288 -0.375) 1.801 3.331 ( 1.459 0.597 -0.902) 1.816 3.335 ( -0.097 -1.350 -0.288) 1.384 3.338 ( 3.228 -1.311 -0.375) 3.504 3.387 ( -1.496 0.356 -1.908) 2.451 3.446 ( 1.062 0.658 0.112) 1.254 3.460 ( 1.229 0.522 -0.526) 1.435 3.499 ( 0.153 -0.247 -1.942) 1.963 3.506 ( -1.807 -1.633 2.689) 3.628 3.532 ( -3.049 0.716 -0.678) 3.204 3.562 ( 0.589 -2.760 -1.039) 3.007 3.591 ( -0.902 -1.792 -1.061) 2.270 3.621 ( 2.963 -3.169 -1.775) 4.687 3.663 ( -0.378 -0.803 3.077) 3.203 3.670 ( 1.931 0.685 3.237) 3.831 3.772 ( 1.919 -1.293 4.316) 4.897 3.797 ( -0.436 0.465 0.502) 0.812 3.820 ( -1.456 -1.274 -1.266) 2.312 3.824 ( 0.458 -2.604 -0.178) 2.650 3.860 ( 1.599 -0.784 -2.432) 3.014 3.903 ( -0.894 1.616 -4.750) 5.097 3.923 ( 1.592 -1.461 -0.513) 2.220 3.938 ( -3.026 -2.374 -0.454) 3.873 4.052 ( -1.910 -0.273 2.002) 2.780 4.062 ( -1.689 1.670 1.162) 2.644 4.082 ( -1.102 1.912 0.489) 2.261 4.118 ( 2.364 1.865 -1.563) 3.392 4.186 ( -0.314 0.948 2.601) 2.786 4.227 ( -0.570 1.450 -0.521) 1.643 4.308 ( -0.908 2.290 4.329) 4.981 4.353 ( 1.077 1.751 1.360) 2.465 4.387 ( 1.091 1.520 1.618) 2.473 4.415 ( -2.226 1.657 -1.109) 2.988 4.518 ( 1.222 0.745 1.793) 2.294 4.560 ( -0.037 -0.470 -0.993) 1.100 4.591 ( 0.583 0.009 0.720) 0.927 4.613 ( -1.564 -0.235 -1.968) 2.525 4.682 ( -2.306 2.050 0.637) 3.151 4.718 ( 4.215 1.992 -2.399) 5.243 4.780 ( 1.568 0.498 -0.383) 1.689 4.796 ( -0.536 1.172 -1.348) 1.865 4.881 ( -0.583 -2.492 2.142) 3.337 4.922 ( -0.373 -1.469 -1.612) 2.213 5.046 ( 0.881 -2.976 0.956) 3.248 5.059 ( -0.772 -3.282 -0.307) 3.386 5.075 ( -1.659 -1.872 0.747) 2.611 5.093 ( 1.671 -2.256 -0.822) 2.925 5.151 ( -2.808 -1.829 0.620) 3.408 5.168 ( 1.770 -1.875 -0.846) 2.714 5.332 ( 1.398 -0.343 1.633) 2.177 5.375 ( -2.030 -0.322 -2.041) 2.897 5.481 ( 3.037 -1.319 1.461) 3.619 5.512 ( -1.922 -0.996 -1.214) 2.482 5.602 ( -0.209 -0.751 -0.044) 0.781 5.616 ( 0.809 -0.358 -1.173) 1.469 5.653 ( 1.177 0.298 1.329) 1.801 5.674 ( -1.760 -0.816 -0.377) 1.977 5.869 ( 0.258 1.435 0.794) 1.660 5.886 ( -0.182 0.929 -0.616) 1.130 5.984 ( -0.241 -0.969 0.356) 1.060 5.992 ( 0.247 -1.144 -0.268) 1.200 6.062 ( 0.312 -1.113 0.714) 1.359 6.076 ( -0.330 -1.243 -0.463) 1.367 6.168 ( -0.030 -3.076 0.424) 3.105 6.178 ( 0.025 -3.326 -0.441) 3.355 6.264 ( 0.126 2.889 0.167) 2.897 6.268 ( -0.146 2.860 -0.175) 2.869 6.288 ( -0.382 2.211 0.405) 2.280 6.299 ( 0.503 2.508 -0.543) 2.615 6.355 ( -1.601 0.489 0.745) 1.832 6.371 ( 2.674 0.825 -0.734) 2.893 6.396 ( -2.951 0.362 0.309) 2.989 6.399 ( 1.763 -0.060 -0.012) 1.764 6.565 ( 0.004 -1.652 0.346) 1.688 6.573 ( 0.023 -1.992 -0.340) 2.020 6.629 ( -0.561 -0.140 0.140) 0.595 6.633 ( 0.501 0.907 -0.102) 1.041 6.641 ( 0.709 -1.108 0.143) 1.323 6.644 ( -0.978 -0.801 -0.002) 1.264 6.665 ( 1.215 -0.959 0.938) 1.810 6.689 ( -0.778 -1.247 -1.085) 1.827 6.736 ( -0.073 0.407 0.343) 0.537 6.744 ( -0.021 0.013 -0.290) 0.291 6.812 ( -1.971 1.520 0.449) 2.530 6.825 ( 1.652 1.334 -0.465) 2.173 6.834 ( 0.960 1.360 0.650) 1.787 6.846 ( -0.765 0.057 -0.243) 0.805 6.903 ( -0.095 -0.628 0.577) 0.858 6.918 ( 0.078 -0.231 -0.703) 0.744 6.968 ( -0.357 1.744 0.860) 1.977 6.991 ( 0.202 1.671 -1.107) 2.014 7.017 ( 0.030 1.136 0.808) 1.394 7.031 ( 0.399 1.508 0.241) 1.579 7.038 ( 0.018 0.452 -0.801) 0.919 7.042 ( -0.339 0.657 -0.415) 0.848 7.059 ( 0.048 -0.665 0.758) 1.010 7.079 ( 0.016 0.043 -0.892) 0.893 7.140 ( 0.074 1.591 0.987) 1.874 7.163 ( 0.118 2.206 -0.984) 2.418 7.252 ( -0.260 -2.790 1.444) 3.152 7.284 ( 0.079 -2.224 -1.280) 2.567 7.430 ( 0.167 0.639 1.107) 1.289 7.449 ( 0.004 0.795 1.030) 1.301 7.468 ( -0.393 -0.313 -1.255) 1.352 7.487 ( 0.312 -0.419 -1.272) 1.375 ======================= Grid point 49 (24/28) ======================= q-point: (-0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -7.247 12.207 6.054) 15.433 1.013 ( -5.491 12.928 -1.036) 14.084 1.159 ( -2.154 8.479 -2.703) 9.157 1.196 ( -4.949 8.200 -0.050) 9.578 1.330 ( -3.356 6.636 -1.326) 7.554 1.344 ( 1.780 8.235 -2.515) 8.793 1.431 ( 6.023 12.299 4.578) 14.440 1.547 ( 4.284 8.689 -2.403) 9.981 1.564 ( 3.786 10.483 -0.060) 11.146 1.606 ( 1.883 5.995 -0.096) 6.284 1.694 ( 2.608 -0.581 1.853) 3.252 1.718 ( -1.108 0.534 -1.733) 2.125 1.738 ( 0.384 -1.277 -1.195) 1.791 1.774 ( 2.358 0.214 2.035) 3.122 1.833 ( -1.950 -0.582 1.361) 2.448 1.853 ( 0.133 -0.797 1.277) 1.511 1.868 ( -2.064 -3.589 -1.499) 4.404 1.980 ( 0.404 2.745 -1.501) 3.154 2.009 ( -2.337 0.249 -1.071) 2.583 2.055 ( -7.075 1.651 -1.314) 7.383 2.086 ( -3.294 1.410 1.655) 3.947 2.121 ( -0.799 -0.720 -2.445) 2.671 2.179 ( 0.728 0.235 1.584) 1.759 2.196 ( -1.996 2.669 2.144) 3.963 2.204 ( -3.794 0.982 1.464) 4.183 2.256 ( -2.836 3.248 -0.634) 4.358 2.320 ( -2.697 2.771 -0.594) 3.912 2.334 ( -0.964 3.346 1.319) 3.724 2.365 ( 0.189 -0.983 0.387) 1.073 2.414 ( 2.368 -0.843 1.217) 2.793 2.458 ( -2.506 -1.577 -2.570) 3.921 2.478 ( 0.729 -2.758 2.435) 3.750 2.512 ( -1.153 -1.251 -1.807) 2.482 2.518 ( 1.823 -0.462 2.141) 2.850 2.565 ( 1.786 -2.683 0.130) 3.226 2.601 ( 1.445 -1.713 0.662) 2.337 2.612 ( -1.061 -2.025 0.954) 2.477 2.618 ( -2.074 -0.757 -2.019) 2.992 2.686 ( 0.469 -4.243 1.044) 4.394 2.693 ( 0.547 -2.468 0.260) 2.541 2.710 ( 1.546 -5.584 0.697) 5.836 2.723 ( 1.954 0.723 0.379) 2.117 2.760 ( -0.169 -3.107 0.003) 3.112 2.777 ( -0.457 -3.145 -1.324) 3.443 2.797 ( 1.123 -1.141 0.250) 1.621 2.823 ( 0.902 -2.623 -3.043) 4.117 2.846 ( 0.305 -0.878 -0.956) 1.333 2.896 ( 2.886 0.648 0.266) 2.970 2.901 ( 3.281 -0.870 -0.953) 3.526 2.933 ( 1.613 -3.055 -2.419) 4.217 2.958 ( 1.165 -1.694 0.425) 2.100 2.985 ( -2.333 1.770 -0.884) 3.059 3.041 ( 1.447 -0.412 1.779) 2.330 3.044 ( -0.830 -0.402 0.274) 0.962 3.078 ( 2.321 -2.232 0.887) 3.340 3.097 ( 2.379 1.409 -0.101) 2.767 3.123 ( 0.001 -4.189 0.693) 4.246 3.143 ( -0.686 -1.721 1.333) 2.282 3.183 ( -1.850 -1.458 -1.613) 2.855 3.212 ( -1.021 -5.615 -2.347) 6.171 3.226 ( 1.229 -6.012 0.666) 6.172 3.234 ( 1.874 1.557 0.988) 2.629 3.256 ( 1.520 0.001 0.774) 1.706 3.279 ( 1.184 -1.370 -2.876) 3.399 3.346 ( 1.009 -1.011 -3.442) 3.726 3.366 ( -0.642 -2.004 0.653) 2.203 3.393 ( 2.753 -0.627 1.545) 3.218 3.415 ( -2.370 -0.215 -0.379) 2.410 3.439 ( -0.186 1.675 2.490) 3.007 3.465 ( 1.685 -2.183 1.234) 3.021 3.505 ( 1.739 -1.461 1.627) 2.794 3.531 ( 4.738 1.252 0.402) 4.917 3.548 ( 1.170 -5.389 -1.282) 5.661 3.560 ( 1.960 -0.933 -2.379) 3.220 3.595 ( 2.059 0.373 -2.009) 2.901 3.655 ( -1.202 -1.862 1.798) 2.854 3.694 ( 3.360 -2.205 1.376) 4.248 3.730 ( -1.863 -2.285 0.917) 3.088 3.746 ( 1.741 2.722 -0.178) 3.236 3.797 ( -0.033 0.165 -2.484) 2.490 3.826 ( 1.100 1.864 3.603) 4.203 3.840 ( 2.082 -1.904 2.610) 3.844 3.863 ( 1.366 0.221 -3.157) 3.447 3.890 ( -0.261 -0.032 -3.485) 3.495 3.942 ( 0.745 0.647 -1.213) 1.563 3.966 ( 3.680 3.499 -2.706) 5.754 4.032 ( -0.044 -1.195 0.679) 1.375 4.047 ( -0.968 3.480 0.200) 3.617 4.052 ( -0.401 -0.752 1.716) 1.916 4.099 ( -5.372 0.349 1.458) 5.578 4.175 ( -1.984 0.991 1.721) 2.807 4.205 ( -0.551 0.082 0.375) 0.672 4.273 ( -4.508 1.029 3.375) 5.725 4.292 ( -5.927 3.296 -0.314) 6.789 4.346 ( -1.903 0.121 -0.023) 1.907 4.375 ( -3.070 1.744 -0.510) 3.568 4.529 ( 1.300 0.744 0.738) 1.669 4.568 ( -0.532 0.809 -2.496) 2.677 4.606 ( 3.379 0.503 -0.969) 3.551 4.623 ( 2.034 -0.069 1.599) 2.589 4.678 ( 0.818 1.772 -1.386) 2.394 4.727 ( -1.820 1.744 1.547) 2.958 4.805 ( 0.345 0.238 -1.165) 1.238 4.841 ( -2.419 0.408 2.386) 3.422 4.857 ( 3.838 -1.964 -0.866) 4.398 4.923 ( -0.308 -2.283 0.185) 2.311 4.996 ( -3.461 -1.043 -0.005) 3.615 5.043 ( -0.886 -2.965 -1.215) 3.324 5.071 ( -1.061 -3.453 0.561) 3.655 5.080 ( -1.904 -3.830 1.032) 4.399 5.103 ( -0.941 -5.127 -0.517) 5.238 5.164 ( -3.910 -3.305 -0.068) 5.120 5.311 ( -2.221 1.832 0.656) 2.953 5.312 ( -0.505 2.454 -0.909) 2.666 5.555 ( 4.146 -0.319 -0.535) 4.193 5.570 ( 4.211 -0.327 0.327) 4.237 5.600 ( -0.132 -0.668 -0.357) 0.769 5.631 ( 0.652 0.328 -1.145) 1.357 5.640 ( -1.378 -1.168 -0.421) 1.855 5.668 ( 0.112 -0.730 1.529) 1.698 5.883 ( 0.988 0.929 0.472) 1.436 5.895 ( 0.874 0.734 -0.403) 1.210 5.983 ( 0.298 -0.804 0.274) 0.900 5.997 ( 0.499 -1.092 -0.194) 1.216 6.057 ( -0.856 -0.389 0.353) 1.005 6.067 ( -0.801 -0.834 -0.134) 1.165 6.171 ( 0.266 -3.025 0.408) 3.064 6.184 ( 0.538 -3.163 -0.392) 3.233 6.238 ( -1.742 3.538 0.365) 3.961 6.251 ( -1.276 2.876 -0.436) 3.177 6.299 ( 0.704 1.553 0.057) 1.706 6.315 ( 0.804 1.272 -0.502) 1.586 6.322 ( -1.399 -0.010 0.506) 1.487 6.348 ( -1.932 -0.404 0.132) 1.978 6.432 ( 3.520 0.281 -0.680) 3.596 6.443 ( 2.619 -0.001 0.656) 2.699 6.549 ( -1.195 -1.804 0.235) 2.177 6.557 ( -1.289 -1.608 -0.242) 2.075 6.592 ( -2.872 0.731 0.531) 3.010 6.606 ( -2.209 0.689 -0.244) 2.327 6.650 ( 0.689 -1.731 -0.090) 1.865 6.660 ( 0.780 -1.271 0.173) 1.502 6.689 ( 1.013 -0.015 0.384) 1.084 6.698 ( 0.823 -0.268 -0.512) 1.005 6.729 ( -0.616 1.058 0.273) 1.254 6.740 ( -0.277 0.402 -0.221) 0.535 6.786 ( -0.459 1.896 0.055) 1.951 6.814 ( -1.674 0.605 0.025) 1.780 6.849 ( 0.709 1.659 0.262) 1.823 6.858 ( 0.786 1.029 -0.206) 1.311 6.905 ( 0.290 0.017 0.390) 0.486 6.915 ( -0.151 0.257 -0.228) 0.375 6.973 ( 0.956 1.372 0.436) 1.728 6.997 ( 0.374 1.569 -0.845) 1.820 7.019 ( 0.039 1.176 0.481) 1.271 7.029 ( -0.597 0.856 0.099) 1.048 7.034 ( -0.337 0.352 -0.068) 0.492 7.041 ( 0.195 -1.056 -0.716) 1.290 7.056 ( -0.436 0.623 0.554) 0.941 7.073 ( -0.659 0.537 -0.767) 1.145 7.138 ( -0.044 1.952 0.965) 2.178 7.162 ( -0.119 2.240 -0.835) 2.394 7.259 ( 0.777 -3.505 1.321) 3.826 7.296 ( 0.825 -2.994 -1.356) 3.389 7.436 ( 0.466 0.993 1.068) 1.531 7.446 ( -0.427 0.626 1.367) 1.563 7.470 ( 0.569 -0.054 -1.451) 1.559 7.494 ( 0.351 -0.696 -1.331) 1.542 ======================= Grid point 50 (25/28) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 2.167 14.065 6.976) 15.849 1.269 ( -0.849 12.910 0.601) 12.952 1.308 ( 0.095 4.769 0.654) 4.815 1.327 ( -0.298 5.029 -0.070) 5.038 1.367 ( -0.866 8.768 -1.929) 9.020 1.443 ( -3.112 -1.315 -5.403) 6.372 1.514 ( -2.404 -9.224 5.188) 10.853 1.592 ( 0.594 -8.819 -1.591) 8.981 1.665 ( -0.546 0.715 -0.529) 1.044 1.666 ( 1.348 -1.720 -1.742) 2.795 1.728 ( 1.018 2.376 0.835) 2.716 1.744 ( 3.394 0.447 1.166) 3.616 1.772 ( 1.052 3.347 -2.978) 4.602 1.794 ( 0.439 0.690 -1.502) 1.710 1.810 ( 0.553 1.565 1.680) 2.362 1.857 ( -1.282 0.625 -2.166) 2.593 1.930 ( -1.011 1.795 -0.251) 2.075 1.978 ( 0.595 0.930 -3.186) 3.372 2.026 ( -1.995 3.396 0.227) 3.945 2.067 ( -0.261 1.334 -1.468) 2.001 2.120 ( 1.293 0.691 0.054) 1.467 2.122 ( 1.150 2.200 -0.335) 2.505 2.151 ( -0.656 1.966 1.387) 2.494 2.168 ( -1.327 -0.569 -0.163) 1.453 2.279 ( 0.566 -0.374 2.364) 2.459 2.287 ( 3.684 -1.164 5.984) 7.123 2.324 ( 0.456 1.495 -0.652) 1.694 2.357 ( -1.975 2.511 1.703) 3.620 2.379 ( -1.834 -0.417 -0.859) 2.068 2.381 ( 1.093 -1.488 0.360) 1.881 2.426 ( -1.050 -1.129 2.942) 3.321 2.438 ( -1.244 3.910 -1.042) 4.233 2.470 ( 0.986 -0.315 0.173) 1.049 2.503 ( 1.613 -4.069 -1.490) 4.623 2.522 ( -2.037 -0.601 -0.387) 2.159 2.531 ( -1.090 -1.654 -1.488) 2.477 2.545 ( 1.069 -2.371 2.590) 3.671 2.596 ( -1.556 -4.268 3.870) 5.968 2.637 ( 0.868 -0.714 -1.847) 2.162 2.656 ( 1.519 -1.696 0.784) 2.408 2.674 ( 0.636 0.459 -0.774) 1.102 2.723 ( 0.311 -2.749 -3.664) 4.592 2.751 ( -0.306 2.134 -1.642) 2.710 2.762 ( 1.667 -1.026 -2.912) 3.509 2.780 ( -1.850 1.801 -0.024) 2.582 2.816 ( 1.007 1.278 -0.140) 1.633 2.872 ( 0.991 2.999 -0.439) 3.189 2.881 ( 0.734 -1.830 1.390) 2.412 2.899 ( 0.463 -0.648 -2.249) 2.386 2.931 ( -3.041 -1.029 2.919) 4.339 2.954 ( -0.515 0.318 1.027) 1.192 2.982 ( -0.624 0.273 -3.393) 3.460 3.021 ( -0.460 -3.240 1.404) 3.561 3.027 ( -1.584 -1.222 1.643) 2.588 3.061 ( 0.506 0.808 -1.308) 1.618 3.082 ( 0.859 -0.149 -1.930) 2.118 3.095 ( 0.515 -1.074 -0.857) 1.467 3.117 ( -0.062 -1.454 -1.837) 2.343 3.155 ( -0.961 -1.482 1.404) 2.256 3.160 ( 1.309 -0.285 1.429) 1.959 3.164 ( -0.050 0.214 -0.751) 0.783 3.241 ( -0.922 -3.093 -2.170) 3.888 3.257 ( 1.014 -0.009 1.428) 1.752 3.294 ( -1.762 -1.273 1.031) 2.405 3.309 ( -2.068 -0.121 -0.001) 2.072 3.343 ( 0.176 -2.462 0.998) 2.663 3.371 ( 2.545 2.394 -0.456) 3.524 3.389 ( -0.860 1.916 -1.262) 2.450 3.410 ( 0.854 -0.340 0.584) 1.089 3.432 ( 0.138 -2.512 -1.527) 2.942 3.476 ( 2.803 -2.487 1.241) 3.947 3.533 ( 1.066 -6.228 -0.436) 6.334 3.559 ( 0.770 0.186 0.601) 0.994 3.583 ( 0.887 -0.233 1.481) 1.742 3.627 ( 2.559 0.511 -0.188) 2.617 3.651 ( 0.842 -1.330 -3.155) 3.525 3.662 ( -1.505 2.057 2.370) 3.481 3.705 ( -2.824 -1.153 0.206) 3.057 3.785 ( -1.919 1.616 4.262) 4.945 3.818 ( -1.169 0.247 2.232) 2.532 3.838 ( -2.052 -0.995 1.943) 2.996 3.847 ( -0.368 0.491 0.819) 1.023 3.890 ( -2.057 0.816 -0.682) 2.315 3.906 ( -0.572 -0.280 -3.757) 3.811 3.981 ( 1.476 2.746 3.033) 4.350 4.019 ( -2.062 -0.500 4.644) 5.106 4.049 ( -0.676 3.069 -1.123) 3.337 4.075 ( -1.306 1.889 0.740) 2.413 4.107 ( 0.793 1.232 -1.997) 2.477 4.136 ( 1.242 -2.491 -0.849) 2.910 4.157 ( -3.398 1.534 -1.053) 3.874 4.195 ( 5.740 0.231 -5.312) 7.824 4.238 ( 5.846 0.310 -0.739) 5.901 4.255 ( 1.836 -1.553 2.102) 3.194 4.300 ( -1.316 0.888 -4.204) 4.494 4.315 ( -2.002 -0.437 -2.900) 3.551 4.569 ( -0.742 1.657 0.355) 1.850 4.586 ( 0.110 -0.052 -1.084) 1.091 4.661 ( 0.006 0.519 1.263) 1.365 4.667 ( 0.356 0.138 1.010) 1.080 4.717 ( -2.835 3.169 3.353) 5.415 4.767 ( 0.340 2.281 -0.112) 2.309 4.780 ( 1.518 -1.701 0.574) 2.351 4.803 ( -2.185 -0.596 -0.906) 2.439 4.853 ( 3.792 -1.348 1.570) 4.319 4.858 ( -0.667 -0.153 0.916) 1.143 4.923 ( -0.553 -5.600 0.902) 5.699 4.934 ( 0.238 -5.097 -0.290) 5.110 4.983 ( -0.319 -0.070 0.446) 0.553 5.000 ( -0.637 -1.350 -0.354) 1.534 5.040 ( 0.504 0.209 -0.491) 0.734 5.053 ( -0.326 -0.980 -1.095) 1.505 5.399 ( 0.101 5.465 -0.051) 5.466 5.404 ( -0.118 4.964 -0.500) 4.991 5.516 ( -0.160 -4.986 -0.025) 4.989 5.521 ( -0.093 -5.413 -0.436) 5.431 5.634 ( -0.365 1.011 0.352) 1.131 5.640 ( -0.924 0.719 -0.217) 1.191 5.660 ( 0.511 0.601 0.308) 0.847 5.667 ( 0.865 0.265 -0.282) 0.948 5.918 ( -0.156 1.728 0.236) 1.751 5.923 ( 0.115 1.360 -0.162) 1.374 5.958 ( 0.227 -1.850 0.344) 1.895 5.965 ( -0.228 -2.179 -0.221) 2.202 6.054 ( -0.208 1.186 0.494) 1.302 6.066 ( 0.251 1.201 -0.481) 1.318 6.103 ( 0.001 -3.204 0.527) 3.247 6.116 ( 0.029 -3.273 -0.512) 3.313 6.300 ( -0.950 2.565 0.053) 2.736 6.300 ( 0.710 2.379 0.096) 2.485 6.312 ( 0.747 0.570 0.453) 1.043 6.317 ( -0.695 0.956 0.124) 1.189 6.326 ( 0.296 0.413 0.186) 0.541 6.340 ( -0.122 1.057 -0.865) 1.371 6.393 ( 0.046 -3.802 0.476) 3.832 6.406 ( -0.080 -3.670 -0.627) 3.724 6.550 ( -0.417 0.078 0.551) 0.695 6.560 ( 0.173 -0.325 0.376) 0.526 6.563 ( 0.539 -0.155 -0.299) 0.635 6.572 ( -0.251 -0.577 -0.394) 0.742 6.655 ( -0.270 0.844 0.364) 0.958 6.661 ( 0.224 1.657 -0.197) 1.683 6.678 ( -0.738 -0.750 0.931) 1.405 6.699 ( 0.684 -1.215 -0.818) 1.617 6.758 ( -0.230 1.230 0.366) 1.304 6.769 ( 0.062 0.966 -0.601) 1.139 6.795 ( 0.408 -0.266 0.504) 0.701 6.803 ( -0.061 -0.139 -0.215) 0.263 6.879 ( -0.111 0.864 0.577) 1.045 6.891 ( 0.453 -0.085 -0.338) 0.571 6.907 ( -0.396 0.309 0.231) 0.552 6.916 ( 0.150 -0.446 -0.493) 0.682 7.013 ( -0.376 0.023 0.048) 0.380 7.014 ( 0.293 -0.213 -0.049) 0.366 7.022 ( 1.062 0.792 0.198) 1.339 7.026 ( -0.916 0.495 -0.179) 1.056 7.033 ( -0.657 0.233 0.267) 0.746 7.040 ( 0.566 0.189 -0.136) 0.612 7.067 ( -0.210 0.642 0.313) 0.744 7.078 ( -0.106 -0.030 -0.493) 0.506 7.174 ( -0.113 1.655 1.447) 2.202 7.201 ( 0.458 -0.334 -0.066) 0.571 7.219 ( -0.103 0.354 -0.080) 0.377 7.246 ( -0.066 -1.696 -1.549) 2.298 7.456 ( -0.205 0.764 0.852) 1.163 7.463 ( 0.231 0.231 0.521) 0.615 7.486 ( 0.085 0.392 -0.764) 0.863 7.489 ( -0.133 0.064 -0.772) 0.786 ======================= Grid point 51 (26/28) ======================= q-point: ( 0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 4.108 13.792 5.773) 15.505 1.265 ( 0.133 9.538 -5.633) 11.078 1.314 ( 0.854 6.532 -0.218) 6.592 1.363 ( 2.206 6.797 3.242) 7.847 1.429 ( 2.800 -0.069 -1.494) 3.175 1.434 ( 5.587 4.822 1.034) 7.452 1.509 ( 1.930 -7.451 4.136) 8.738 1.570 ( -2.774 -2.917 -0.797) 4.104 1.619 ( -3.258 1.265 -1.779) 3.922 1.695 ( 0.544 -0.227 -1.953) 2.040 1.700 ( -2.043 -3.738 -0.838) 4.341 1.728 ( -2.964 0.351 -2.416) 3.840 1.776 ( 1.807 3.527 -1.252) 4.156 1.823 ( 1.259 2.490 0.486) 2.832 1.837 ( 0.249 -1.092 2.808) 3.023 1.871 ( 1.117 -0.144 -1.618) 1.972 1.916 ( -1.021 4.980 -2.155) 5.522 1.986 ( 1.259 0.052 -1.360) 1.854 2.007 ( -1.107 5.543 2.330) 6.113 2.056 ( -5.674 -0.347 -0.407) 5.699 2.111 ( 3.318 1.725 -0.058) 3.740 2.154 ( 3.868 0.068 -2.094) 4.398 2.183 ( 2.486 0.195 0.314) 2.513 2.210 ( 3.599 -1.108 0.974) 3.890 2.284 ( -1.630 -0.894 2.987) 3.518 2.300 ( 0.302 2.566 -0.390) 2.613 2.324 ( -0.466 1.438 0.179) 1.522 2.337 ( -0.820 -1.742 1.320) 2.335 2.382 ( 2.002 2.703 1.274) 3.597 2.405 ( 0.384 1.180 0.937) 1.555 2.417 ( 2.219 -0.438 0.905) 2.436 2.468 ( 2.287 -4.172 -1.093) 4.882 2.479 ( -1.090 -2.606 -1.844) 3.373 2.495 ( 1.590 3.421 0.905) 3.880 2.517 ( 1.359 -5.349 -1.640) 5.758 2.525 ( 1.175 -4.818 1.604) 5.213 2.561 ( -0.408 -2.781 1.565) 3.217 2.591 ( 0.312 0.057 2.520) 2.540 2.642 ( -0.946 1.090 2.082) 2.534 2.668 ( -1.036 -2.145 1.192) 2.664 2.676 ( -1.264 -0.503 -2.405) 2.763 2.715 ( -0.298 3.136 -0.466) 3.184 2.726 ( -0.904 -3.202 -0.623) 3.385 2.758 ( -0.160 0.683 -2.374) 2.476 2.797 ( -5.224 5.021 -1.246) 7.352 2.814 ( 0.459 -1.146 -0.082) 1.237 2.831 ( 1.372 0.661 -2.412) 2.852 2.862 ( -2.444 -3.822 0.723) 4.593 2.877 ( -1.753 -2.974 0.862) 3.558 2.917 ( -0.937 1.719 -0.843) 2.131 2.934 ( -4.547 -0.401 -1.494) 4.803 2.977 ( -0.403 -4.481 0.881) 4.585 3.000 ( 0.842 0.879 -1.200) 1.710 3.017 ( 0.713 -0.785 2.660) 2.864 3.065 ( 0.248 1.799 -1.974) 2.682 3.076 ( 0.887 0.760 -1.730) 2.088 3.110 ( 0.322 -1.965 0.208) 2.002 3.131 ( 1.458 -0.682 -0.292) 1.636 3.157 ( 1.207 -0.214 -0.300) 1.262 3.186 ( 1.368 0.615 -1.809) 2.350 3.211 ( 2.950 0.165 1.639) 3.378 3.221 ( 1.284 -0.981 -0.242) 1.634 3.245 ( -1.865 0.654 1.331) 2.383 3.265 ( -0.917 1.204 1.522) 2.147 3.293 ( -2.992 -0.825 1.315) 3.371 3.337 ( -0.675 0.606 -1.560) 1.805 3.359 ( 1.012 -4.208 -2.398) 4.948 3.412 ( -1.588 -2.093 0.167) 2.632 3.438 ( 1.857 1.187 0.027) 2.205 3.453 ( 2.148 -0.599 -1.598) 2.743 3.504 ( -2.158 3.141 2.676) 4.657 3.537 ( -0.400 -4.392 2.546) 5.092 3.554 ( -2.428 1.144 -0.640) 2.759 3.570 ( -1.928 -1.267 -3.367) 4.081 3.581 ( -1.881 -1.319 -0.064) 2.298 3.598 ( -4.674 1.513 -3.509) 6.037 3.656 ( -2.519 0.865 -0.750) 2.767 3.687 ( -0.293 -1.059 4.172) 4.315 3.709 ( -3.151 -0.237 4.089) 5.168 3.758 ( -3.402 -3.480 3.167) 5.806 3.774 ( -3.416 0.181 2.967) 4.528 3.795 ( -0.658 -0.826 1.815) 2.100 3.841 ( -0.983 0.061 -3.089) 3.242 3.883 ( -2.932 -3.545 -1.638) 4.883 3.955 ( -3.519 1.512 -2.393) 4.517 3.975 ( -1.853 0.226 -2.264) 2.934 4.084 ( 1.962 1.579 -0.001) 2.519 4.098 ( -0.645 0.941 -1.084) 1.573 4.111 ( 3.814 0.921 0.970) 4.042 4.115 ( 0.915 0.840 -0.726) 1.439 4.224 ( 2.306 1.271 0.240) 2.644 4.243 ( 0.433 -0.020 -1.320) 1.390 4.319 ( 4.927 -0.262 -0.140) 4.936 4.325 ( 3.274 -0.306 1.055) 3.454 4.357 ( 3.906 1.409 0.364) 4.168 4.370 ( 5.139 0.233 0.438) 5.163 4.565 ( 1.220 0.888 -1.321) 2.005 4.571 ( -0.990 0.141 -0.364) 1.065 4.600 ( -4.684 2.329 1.702) 5.501 4.639 ( -3.034 -1.064 0.697) 3.290 4.701 ( 0.909 2.586 0.604) 2.806 4.754 ( -0.726 0.819 0.099) 1.099 4.770 ( -0.748 -2.249 0.222) 2.380 4.800 ( -0.477 -2.447 0.024) 2.493 4.843 ( -0.047 1.615 0.977) 1.888 4.891 ( 0.376 -2.041 -1.815) 2.757 4.974 ( 0.562 -2.203 0.695) 2.377 4.978 ( 2.186 -3.105 1.065) 3.943 5.016 ( 5.113 0.331 -0.003) 5.124 5.028 ( 3.950 -1.210 -0.839) 4.215 5.071 ( 3.874 -0.250 -1.189) 4.060 5.095 ( 4.467 -1.851 0.947) 4.927 5.374 ( -2.340 4.815 0.111) 5.354 5.394 ( -0.677 4.432 -0.362) 4.498 5.481 ( -3.916 -4.831 -0.013) 6.218 5.500 ( -2.004 -4.975 -0.332) 5.373 5.606 ( -1.242 1.220 -0.048) 1.741 5.625 ( -1.385 -0.281 -0.279) 1.441 5.659 ( 0.170 1.519 0.226) 1.545 5.681 ( -0.006 -0.386 0.078) 0.394 5.911 ( -0.367 1.946 0.224) 1.993 5.923 ( -0.201 1.583 -0.107) 1.599 5.957 ( -0.417 -2.015 0.025) 2.058 5.961 ( -0.106 -1.721 0.091) 1.726 6.049 ( -0.235 0.954 0.439) 1.076 6.066 ( -0.198 0.666 -0.399) 0.802 6.098 ( -0.442 -3.342 0.419) 3.397 6.109 ( -0.527 -3.157 -0.444) 3.231 6.294 ( 0.109 1.295 0.278) 1.329 6.306 ( -0.456 0.096 0.230) 0.519 6.315 ( 0.355 1.302 0.117) 1.355 6.329 ( -0.060 -0.185 -0.433) 0.475 6.348 ( 2.801 2.493 -0.091) 3.751 6.363 ( 2.784 2.481 -0.037) 3.729 6.405 ( 0.796 -1.993 -0.000) 2.146 6.426 ( 1.608 -2.550 -0.086) 3.016 6.529 ( -1.072 0.453 0.326) 1.208 6.550 ( -0.788 0.539 -0.216) 0.979 6.566 ( -0.410 -2.548 0.408) 2.613 6.579 ( 0.125 -2.002 -0.357) 2.038 6.644 ( -0.466 0.643 0.425) 0.901 6.656 ( -0.624 0.952 0.085) 1.141 6.663 ( -0.740 -0.399 0.120) 0.849 6.691 ( -1.241 -1.485 -0.387) 1.973 6.763 ( 0.693 1.830 0.165) 1.964 6.777 ( 0.459 1.777 -0.251) 1.853 6.804 ( 0.708 -0.470 0.146) 0.863 6.817 ( 1.050 -0.632 -0.071) 1.228 6.873 ( -0.551 1.084 0.465) 1.302 6.890 ( -1.078 0.853 0.170) 1.385 6.891 ( -0.407 -0.436 -0.002) 0.596 6.909 ( -0.624 -0.685 -0.517) 1.061 7.000 ( -0.659 0.667 0.209) 0.961 7.007 ( -0.291 0.374 -0.116) 0.488 7.012 ( -0.320 -0.449 -0.221) 0.594 7.023 ( -0.527 -1.005 0.045) 1.135 7.052 ( 1.282 0.718 0.153) 1.478 7.056 ( 0.855 0.585 0.225) 1.060 7.073 ( 0.734 1.247 0.243) 1.467 7.086 ( 0.723 0.225 -0.552) 0.937 7.172 ( -0.045 1.844 1.330) 2.274 7.208 ( 0.159 -0.389 -0.208) 0.469 7.212 ( -0.512 0.298 0.230) 0.636 7.243 ( -0.138 -1.694 -1.629) 2.354 7.450 ( -0.328 0.933 0.873) 1.319 7.463 ( -0.190 -0.113 0.738) 0.770 7.479 ( -0.558 0.485 -0.925) 1.184 7.485 ( -0.281 0.043 -0.853) 0.899 ======================= Grid point 52 (27/28) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -5.022 8.792 0.691) 10.149 1.262 ( 1.363 8.852 -0.091) 8.956 1.344 ( 6.987 10.458 -0.425) 12.584 1.368 ( -1.354 9.460 -1.770) 9.719 1.449 ( -3.052 0.980 2.694) 4.187 1.527 ( 1.779 -4.896 -1.042) 5.312 1.543 ( 4.170 -1.745 -3.430) 5.675 1.546 ( -0.387 0.848 0.784) 1.219 1.626 ( 2.597 -2.634 2.764) 4.617 1.648 ( -0.432 0.170 -0.039) 0.466 1.690 ( -2.356 -0.451 -1.823) 3.013 1.700 ( -2.301 -3.304 -1.767) 4.396 1.791 ( -1.218 3.693 2.107) 4.423 1.831 ( 0.473 6.941 -0.811) 7.004 1.841 ( -1.501 2.991 0.896) 3.464 1.850 ( 0.718 2.631 -0.961) 2.891 1.903 ( -5.894 1.527 2.342) 6.523 1.944 ( 1.417 -1.268 1.096) 2.195 1.999 ( 1.446 2.931 -0.374) 3.289 2.025 ( 2.572 -1.596 -2.253) 3.773 2.171 ( 0.707 2.000 0.138) 2.126 2.184 ( -0.822 0.701 -1.528) 1.872 2.223 ( -2.518 0.847 2.826) 3.879 2.257 ( 0.768 0.810 -0.396) 1.184 2.266 ( 2.773 0.107 1.883) 3.354 2.309 ( 0.230 -0.353 -1.364) 1.428 2.334 ( 0.393 -0.904 -0.113) 0.992 2.349 ( 1.569 -5.570 -0.951) 5.865 2.393 ( 0.461 -0.756 2.367) 2.527 2.426 ( -1.886 -1.494 -0.556) 2.469 2.433 ( -1.909 -5.116 -0.413) 5.476 2.453 ( 1.447 2.941 1.422) 3.574 2.468 ( -3.366 -2.056 -3.390) 5.201 2.499 ( 0.330 3.074 -1.781) 3.568 2.544 ( -0.122 0.076 1.547) 1.553 2.555 ( -1.158 -0.952 0.188) 1.511 2.577 ( -0.789 -1.722 3.021) 3.566 2.601 ( 4.932 -0.684 2.604) 5.619 2.617 ( 1.926 -2.915 1.433) 3.776 2.649 ( -0.086 -1.409 0.188) 1.424 2.667 ( 0.040 1.512 0.529) 1.603 2.702 ( -3.439 -0.291 -0.265) 3.461 2.731 ( 0.931 1.558 -1.513) 2.363 2.741 ( -0.620 1.392 0.224) 1.540 2.751 ( -0.068 -1.207 2.204) 2.514 2.793 ( -0.984 0.425 1.441) 1.796 2.826 ( -0.375 -3.414 -0.160) 3.439 2.833 ( -0.477 -1.375 -1.088) 1.817 2.861 ( 1.148 -1.515 -0.156) 1.907 2.883 ( -0.615 0.108 -1.955) 2.053 2.905 ( 1.088 -0.489 -2.584) 2.846 2.954 ( -0.588 -4.990 -2.839) 5.772 3.022 ( 0.883 1.469 0.497) 1.784 3.031 ( 0.981 -0.265 -1.084) 1.486 3.070 ( -0.042 0.159 0.071) 0.179 3.089 ( -0.465 -1.326 -0.963) 1.703 3.136 ( -0.925 1.059 1.749) 2.244 3.152 ( 2.042 3.834 2.398) 4.961 3.168 ( -0.831 -0.758 0.405) 1.195 3.198 ( -0.647 3.612 -0.052) 3.670 3.214 ( -2.195 2.967 -2.162) 4.277 3.230 ( -0.142 1.632 2.028) 2.607 3.250 ( 0.102 -1.612 0.673) 1.750 3.269 ( 1.314 0.177 -2.164) 2.538 3.295 ( 4.012 -0.121 -3.135) 5.093 3.323 ( 0.847 -1.414 -2.858) 3.299 3.362 ( -4.996 -0.849 0.676) 5.112 3.383 ( 3.000 -3.440 -1.486) 4.800 3.422 ( -0.276 1.816 2.481) 3.087 3.450 ( 1.086 -1.595 2.753) 3.362 3.469 ( -3.243 -0.778 1.066) 3.502 3.498 ( -1.853 0.328 0.025) 1.882 3.510 ( -2.654 -2.029 0.366) 3.361 3.540 ( -2.352 -1.286 0.364) 2.705 3.560 ( 0.414 1.492 -1.274) 2.005 3.603 ( 1.309 0.019 -3.362) 3.608 3.638 ( 4.485 -0.956 1.841) 4.941 3.668 ( -1.461 -2.853 1.705) 3.630 3.705 ( -0.972 -2.360 2.350) 3.470 3.735 ( 3.657 -3.135 1.305) 4.991 3.771 ( 2.773 -1.626 -1.715) 3.643 3.780 ( 0.697 -1.784 -1.527) 2.450 3.868 ( 1.403 1.008 -1.463) 2.264 3.893 ( 2.629 -1.163 -1.681) 3.330 3.910 ( -0.592 1.175 -3.618) 3.850 3.932 ( -1.679 -0.416 -4.607) 4.921 4.064 ( -2.368 1.161 2.526) 3.652 4.080 ( -2.509 -0.067 1.269) 2.812 4.141 ( -0.234 2.093 1.764) 2.748 4.152 ( 0.843 1.059 0.640) 1.497 4.216 ( -1.403 1.730 1.968) 2.973 4.244 ( -0.588 -0.242 -0.080) 0.641 4.347 ( -0.969 1.278 2.596) 3.051 4.366 ( -0.070 -0.450 1.085) 1.177 4.418 ( 2.640 1.777 1.455) 3.499 4.442 ( 0.055 0.119 -0.307) 0.334 4.541 ( 0.276 1.619 0.748) 1.805 4.563 ( -0.803 0.685 -0.435) 1.141 4.583 ( 0.310 -0.931 0.760) 1.241 4.589 ( -1.671 -1.973 -0.410) 2.618 4.738 ( -1.121 2.726 -0.578) 3.003 4.740 ( 2.119 0.484 -0.671) 2.275 4.767 ( 0.387 -1.718 0.682) 1.888 4.790 ( -0.423 -1.540 -1.251) 2.029 4.844 ( 0.817 0.632 0.988) 1.429 4.884 ( -0.373 -1.653 -2.568) 3.076 4.977 ( 0.145 -2.482 1.147) 2.738 4.990 ( 0.384 -2.576 -0.162) 2.609 5.079 ( -1.127 1.439 0.642) 1.937 5.095 ( 0.600 1.438 -0.741) 1.726 5.122 ( -2.561 -1.034 0.602) 2.826 5.140 ( 2.112 -1.149 -0.927) 2.577 5.354 ( 0.768 2.462 1.271) 2.875 5.387 ( -1.728 1.608 -1.623) 2.864 5.432 ( 2.350 -3.019 1.294) 4.038 5.463 ( -0.753 -3.540 -1.396) 3.879 5.598 ( 0.242 0.540 -0.129) 0.605 5.608 ( 0.037 -0.157 -0.971) 0.984 5.666 ( 0.394 0.531 0.748) 0.999 5.671 ( -0.875 0.103 0.373) 0.957 5.910 ( 0.228 2.079 0.396) 2.129 5.918 ( -0.191 1.771 -0.296) 1.805 5.954 ( 0.004 -1.791 0.269) 1.811 5.958 ( 0.008 -1.812 -0.137) 1.817 6.049 ( 0.201 0.575 0.566) 0.832 6.061 ( -0.231 0.508 -0.492) 0.744 6.093 ( 0.007 -3.286 0.418) 3.313 6.103 ( -0.032 -3.159 -0.419) 3.186 6.296 ( -0.089 0.568 0.430) 0.718 6.302 ( 0.174 0.176 0.083) 0.261 6.317 ( 0.052 0.652 0.015) 0.654 6.325 ( -0.085 0.010 -0.518) 0.525 6.387 ( -1.071 2.290 0.601) 2.599 6.402 ( 1.259 1.311 -0.648) 1.930 6.421 ( 0.382 1.579 0.129) 1.630 6.424 ( -0.576 1.451 -0.065) 1.562 6.532 ( 0.510 -1.287 0.276) 1.411 6.539 ( -0.768 -1.314 -0.336) 1.559 6.556 ( 0.698 -2.881 0.657) 3.036 6.571 ( -0.470 -3.103 -0.618) 3.199 6.644 ( -0.553 -0.023 0.540) 0.773 6.650 ( 0.945 -0.496 0.492) 1.175 6.659 ( 0.544 0.095 -0.262) 0.612 6.668 ( -0.837 -0.779 -0.596) 1.290 6.773 ( 0.170 2.338 0.260) 2.359 6.779 ( -0.195 2.721 -0.262) 2.741 6.814 ( 0.205 -0.747 0.489) 0.916 6.824 ( -0.482 -0.870 -0.382) 1.065 6.865 ( -0.011 1.129 0.846) 1.411 6.881 ( 0.011 1.284 -0.542) 1.394 6.884 ( 0.068 -0.865 0.822) 1.195 6.903 ( -0.042 -0.963 -0.733) 1.211 6.994 ( 0.039 0.665 0.433) 0.795 7.005 ( -0.158 0.066 -0.563) 0.588 7.012 ( 0.077 -1.065 0.106) 1.073 7.015 ( 0.081 -0.579 -0.175) 0.610 7.063 ( -0.073 1.000 0.425) 1.089 7.067 ( 0.111 0.743 0.298) 0.808 7.083 ( 0.097 1.540 -0.065) 1.544 7.095 ( 0.167 0.433 -0.818) 0.940 7.173 ( 0.094 1.467 1.294) 1.959 7.204 ( -0.574 -0.747 0.592) 1.113 7.207 ( 0.138 0.928 -0.361) 1.005 7.243 ( 0.147 -1.691 -1.592) 2.327 7.448 ( 0.120 0.843 0.900) 1.238 7.459 ( -0.180 -0.112 0.963) 0.986 7.473 ( 0.013 0.649 -1.152) 1.323 7.482 ( 0.072 -0.174 -0.916) 0.935 ======================= Grid point 54 (28/28) ======================= q-point: (-0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -3.870 12.586 3.982) 13.756 1.274 ( 0.050 6.821 0.264) 6.826 1.333 ( -3.198 8.890 -1.490) 9.564 1.376 ( -2.071 7.978 -0.308) 8.248 1.437 ( -4.756 3.517 -0.219) 5.919 1.489 ( 0.418 1.807 -2.027) 2.748 1.559 ( -0.402 -4.872 0.713) 4.940 1.595 ( -2.371 -4.035 -1.791) 5.011 1.624 ( 2.187 -1.729 -1.926) 3.388 1.657 ( 0.369 0.552 2.261) 2.356 1.669 ( 1.525 -2.232 -1.556) 3.119 1.690 ( 2.328 -3.977 0.012) 4.609 1.756 ( 0.047 3.740 -0.393) 3.761 1.800 ( -1.550 0.306 2.709) 3.136 1.818 ( -1.580 5.962 0.796) 6.219 1.871 ( 1.018 2.333 0.155) 2.550 1.903 ( 3.229 4.160 -1.707) 5.536 1.982 ( 1.177 -2.550 0.114) 2.811 2.053 ( 1.965 1.766 -0.538) 2.696 2.062 ( 1.343 2.471 -1.101) 3.021 2.123 ( -4.870 0.970 -1.410) 5.162 2.141 ( -3.271 -0.339 -0.888) 3.407 2.189 ( -0.594 1.825 0.277) 1.939 2.214 ( -3.640 0.692 0.483) 3.736 2.250 ( -1.928 1.692 3.257) 4.146 2.301 ( -2.718 -1.449 0.457) 3.113 2.328 ( 0.684 -3.777 -0.122) 3.841 2.363 ( -2.194 1.903 1.394) 3.221 2.385 ( 0.553 -1.855 0.109) 1.939 2.410 ( 1.341 1.433 -0.710) 2.087 2.415 ( 0.247 -1.265 1.159) 1.733 2.445 ( 0.833 0.353 -0.387) 0.984 2.465 ( -0.781 -2.509 3.303) 4.220 2.479 ( -1.169 1.013 -0.901) 1.790 2.526 ( -0.680 -2.774 -0.668) 2.933 2.563 ( -0.351 -0.330 0.343) 0.592 2.570 ( -0.337 -1.801 1.361) 2.282 2.615 ( -2.090 -1.150 1.696) 2.927 2.631 ( -0.600 -1.012 1.568) 1.960 2.641 ( 0.018 -2.841 0.951) 2.996 2.668 ( 0.417 1.727 -2.072) 2.729 2.710 ( 1.776 -2.235 -0.888) 2.990 2.734 ( 0.182 0.170 -1.573) 1.592 2.751 ( 1.195 -0.315 -0.738) 1.439 2.762 ( 3.029 3.362 0.196) 4.530 2.809 ( 1.232 0.617 1.246) 1.858 2.842 ( 0.846 -2.432 -1.394) 2.928 2.856 ( 0.572 1.468 -2.647) 3.081 2.896 ( 1.297 -0.182 -1.509) 1.998 2.919 ( 4.485 -2.121 0.558) 4.993 2.948 ( 2.143 -3.654 -1.004) 4.353 2.967 ( 1.479 -0.501 1.142) 1.934 3.026 ( 0.146 -3.386 -1.233) 3.606 3.040 ( -0.286 -0.329 0.803) 0.914 3.064 ( -0.236 2.398 -1.261) 2.720 3.077 ( -0.720 -0.243 0.460) 0.888 3.103 ( -2.659 -0.767 -0.413) 2.798 3.124 ( -1.445 -2.509 0.307) 2.912 3.146 ( -0.615 2.800 -0.431) 2.899 3.178 ( -0.878 4.326 -2.320) 4.987 3.187 ( -0.615 1.454 -1.958) 2.515 3.231 ( 0.323 -0.177 2.260) 2.289 3.277 ( -2.146 -0.630 -0.797) 2.374 3.292 ( 2.549 0.185 1.345) 2.888 3.303 ( 1.141 -1.660 1.326) 2.412 3.354 ( 1.572 0.321 -3.745) 4.074 3.370 ( -2.651 -1.719 -3.338) 4.596 3.381 ( 2.068 -0.394 0.930) 2.302 3.414 ( -1.664 -0.583 1.612) 2.389 3.432 ( -1.539 -2.188 2.621) 3.745 3.459 ( 0.226 -0.832 3.327) 3.437 3.501 ( 2.123 -6.113 0.945) 6.540 3.524 ( 3.395 1.134 2.657) 4.458 3.536 ( 2.101 -1.352 0.969) 2.680 3.580 ( 2.010 0.172 0.433) 2.063 3.603 ( 0.936 -3.118 -2.494) 4.101 3.671 ( 2.294 2.245 -1.369) 3.490 3.719 ( 1.742 0.029 3.178) 3.624 3.755 ( 3.278 -1.594 -1.015) 3.784 3.799 ( 2.988 -3.048 2.202) 4.802 3.816 ( 1.471 2.783 0.946) 3.287 3.848 ( 2.503 -0.097 -1.510) 2.925 3.878 ( 2.614 0.877 -4.782) 5.520 3.892 ( 1.674 -0.033 -5.197) 5.460 3.934 ( 1.046 0.565 -0.523) 1.299 3.976 ( 5.158 -2.093 -3.234) 6.438 4.045 ( 1.123 1.028 1.812) 2.367 4.050 ( 0.731 0.605 1.823) 2.055 4.124 ( -1.376 3.056 1.367) 3.619 4.137 ( -1.918 3.000 -0.904) 3.673 4.179 ( -2.560 -0.523 3.193) 4.125 4.203 ( -2.928 -1.087 0.029) 3.124 4.292 ( -6.032 1.052 1.619) 6.334 4.320 ( -5.479 -1.306 1.018) 5.724 4.369 ( -5.177 2.164 -0.575) 5.640 4.394 ( -5.054 -0.115 -0.706) 5.105 4.557 ( 1.522 1.450 -0.186) 2.111 4.575 ( 0.666 -0.186 -0.788) 1.049 4.613 ( 4.311 0.111 0.244) 4.319 4.617 ( 3.629 -0.385 2.205) 4.264 4.734 ( 0.862 3.001 -1.414) 3.428 4.747 ( -0.586 0.751 0.752) 1.213 4.781 ( -0.050 -1.695 -0.568) 1.788 4.792 ( 1.504 -3.257 0.861) 3.689 4.853 ( -0.779 0.497 0.855) 1.259 4.884 ( -1.096 -0.476 -1.942) 2.280 4.964 ( -2.507 -2.351 1.026) 3.586 4.997 ( -3.958 -3.744 0.701) 5.493 5.002 ( -1.113 -0.590 0.151) 1.268 5.022 ( -3.639 -1.624 -0.257) 3.993 5.060 ( -3.440 2.114 -0.281) 4.048 5.111 ( -4.809 -2.224 -0.270) 5.306 5.380 ( 1.505 4.456 -0.093) 4.704 5.388 ( 1.692 4.332 -0.174) 4.654 5.494 ( 2.675 -4.579 -0.839) 5.369 5.497 ( 2.743 -4.788 -0.007) 5.518 5.615 ( 1.585 1.108 -0.764) 2.079 5.627 ( 1.719 0.070 -0.411) 1.769 5.657 ( -0.592 0.944 0.314) 1.158 5.669 ( -0.121 -0.081 1.021) 1.032 5.914 ( 0.268 1.802 0.109) 1.825 5.920 ( 0.300 1.714 -0.043) 1.741 5.954 ( 0.171 -1.775 0.148) 1.789 5.964 ( 0.339 -1.970 -0.040) 2.000 6.054 ( 0.228 0.738 0.610) 0.984 6.060 ( 0.192 0.903 -0.529) 1.064 6.098 ( 0.423 -3.192 0.454) 3.252 6.109 ( 0.541 -3.339 -0.439) 3.411 6.295 ( 0.013 1.224 0.270) 1.253 6.306 ( 0.138 0.405 0.078) 0.435 6.318 ( 0.136 0.762 0.362) 0.854 6.326 ( -0.162 0.229 -0.635) 0.695 6.341 ( -2.650 2.370 0.233) 3.563 6.367 ( -2.935 2.455 -0.213) 3.832 6.406 ( -0.969 -2.346 -0.061) 2.539 6.426 ( -1.496 -2.184 -0.108) 2.650 6.534 ( 1.144 0.722 0.170) 1.364 6.545 ( 0.739 0.362 -0.068) 0.826 6.568 ( -0.042 -2.146 0.513) 2.207 6.576 ( 0.279 -2.400 -0.411) 2.451 6.646 ( 0.730 1.157 0.330) 1.407 6.656 ( 0.176 0.607 -0.113) 0.642 6.676 ( 1.141 -0.826 -0.519) 1.502 6.678 ( 1.040 -1.301 0.384) 1.709 6.766 ( -0.670 1.858 0.122) 1.979 6.776 ( -0.291 2.211 -0.278) 2.247 6.803 ( -1.352 -0.804 0.209) 1.587 6.811 ( -0.504 -0.479 0.262) 0.743 6.874 ( 0.708 0.694 0.439) 1.084 6.882 ( 0.267 0.170 0.220) 0.386 6.899 ( 1.041 0.183 0.045) 1.058 6.907 ( 0.525 -0.527 -0.539) 0.919 7.001 ( 0.699 1.024 0.261) 1.267 7.006 ( 0.282 -0.218 -0.147) 0.386 7.013 ( 0.228 -0.591 -0.145) 0.650 7.025 ( 0.618 -0.720 -0.100) 0.954 7.052 ( -1.054 0.999 0.370) 1.499 7.057 ( -1.169 0.944 -0.116) 1.507 7.076 ( -0.626 0.971 0.163) 1.167 7.089 ( -0.766 0.177 -0.757) 1.092 7.175 ( 0.026 1.323 1.405) 1.930 7.196 ( -0.055 -0.324 0.468) 0.572 7.215 ( 0.493 0.630 -0.426) 0.906 7.246 ( 0.095 -1.741 -1.463) 2.276 7.455 ( 0.480 0.616 0.768) 1.095 7.458 ( 0.033 0.303 0.821) 0.876 7.479 ( 0.512 0.581 -1.035) 1.293 7.487 ( 0.333 -0.177 -0.753) 0.842 =================== 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 3/14112 10.0 264.416 218.866 123.384 0.000 -0.844 0.000 3/14112 20.0 42.678 43.689 20.585 0.000 -0.094 0.000 3/14112 30.0 15.609 17.029 7.276 0.000 -0.056 0.000 3/14112 40.0 8.522 9.558 3.902 0.000 -0.030 0.000 3/14112 50.0 5.681 6.459 2.587 0.000 -0.020 0.000 3/14112 60.0 4.229 4.843 1.925 0.000 -0.016 0.000 3/14112 70.0 3.366 3.872 1.534 0.000 -0.014 0.000 3/14112 80.0 2.799 3.229 1.278 0.000 -0.013 0.000 3/14112 90.0 2.399 2.773 1.097 0.000 -0.012 0.000 3/14112 100.0 2.102 2.434 0.963 0.000 -0.011 0.000 3/14112 110.0 1.872 2.171 0.859 0.000 -0.010 0.000 3/14112 120.0 1.690 1.961 0.776 0.000 -0.010 0.000 3/14112 130.0 1.541 1.790 0.708 0.000 -0.009 0.000 3/14112 140.0 1.417 1.647 0.651 0.000 -0.009 0.000 3/14112 150.0 1.312 1.526 0.604 0.000 -0.008 0.000 3/14112 160.0 1.222 1.422 0.563 0.000 -0.008 0.000 3/14112 170.0 1.144 1.332 0.527 0.000 -0.007 0.000 3/14112 180.0 1.076 1.253 0.496 0.000 -0.007 0.000 3/14112 190.0 1.015 1.182 0.468 0.000 -0.007 0.000 3/14112 200.0 0.961 1.120 0.443 0.000 -0.006 0.000 3/14112 210.0 0.913 1.064 0.421 0.000 -0.006 0.000 3/14112 220.0 0.869 1.013 0.401 0.000 -0.006 0.000 3/14112 230.0 0.830 0.968 0.383 0.000 -0.006 0.000 3/14112 240.0 0.794 0.926 0.366 0.000 -0.005 0.000 3/14112 250.0 0.761 0.887 0.351 0.000 -0.005 0.000 3/14112 260.0 0.730 0.852 0.337 0.000 -0.005 0.000 3/14112 270.0 0.702 0.820 0.324 0.000 -0.005 0.000 3/14112 280.0 0.677 0.790 0.312 0.000 -0.005 0.000 3/14112 290.0 0.653 0.762 0.301 0.000 -0.005 0.000 3/14112 300.0 0.630 0.736 0.291 0.000 -0.004 0.000 3/14112 310.0 0.609 0.711 0.282 0.000 -0.004 0.000 3/14112 320.0 0.590 0.689 0.273 0.000 -0.004 0.000 3/14112 330.0 0.572 0.667 0.264 0.000 -0.004 0.000 3/14112 340.0 0.554 0.647 0.256 0.000 -0.004 0.000 3/14112 350.0 0.538 0.629 0.249 0.000 -0.004 0.000 3/14112 360.0 0.523 0.611 0.242 0.000 -0.004 0.000 3/14112 370.0 0.509 0.594 0.235 0.000 -0.004 0.000 3/14112 380.0 0.495 0.578 0.229 0.000 -0.004 0.000 3/14112 390.0 0.482 0.563 0.223 0.000 -0.003 0.000 3/14112 400.0 0.470 0.549 0.217 0.000 -0.003 0.000 3/14112 410.0 0.458 0.535 0.212 0.000 -0.003 0.000 3/14112 420.0 0.447 0.523 0.207 0.000 -0.003 0.000 3/14112 430.0 0.437 0.510 0.202 0.000 -0.003 0.000 3/14112 440.0 0.427 0.499 0.197 0.000 -0.003 0.000 3/14112 450.0 0.417 0.487 0.193 0.000 -0.003 0.000 3/14112 460.0 0.408 0.477 0.189 0.000 -0.003 0.000 3/14112 470.0 0.399 0.467 0.185 0.000 -0.003 0.000 3/14112 480.0 0.391 0.457 0.181 0.000 -0.003 0.000 3/14112 490.0 0.383 0.447 0.177 0.000 -0.003 0.000 3/14112 500.0 0.375 0.438 0.173 0.000 -0.003 0.000 3/14112 510.0 0.368 0.430 0.170 0.000 -0.003 0.000 3/14112 520.0 0.361 0.421 0.167 0.000 -0.003 0.000 3/14112 530.0 0.354 0.413 0.164 0.000 -0.003 0.000 3/14112 540.0 0.347 0.406 0.161 0.000 -0.003 0.000 3/14112 550.0 0.341 0.398 0.158 0.000 -0.002 0.000 3/14112 560.0 0.335 0.391 0.155 0.000 -0.002 0.000 3/14112 570.0 0.329 0.384 0.152 0.000 -0.002 0.000 3/14112 580.0 0.323 0.377 0.149 0.000 -0.002 0.000 3/14112 590.0 0.317 0.371 0.147 0.000 -0.002 0.000 3/14112 600.0 0.312 0.365 0.144 0.000 -0.002 0.000 3/14112 610.0 0.307 0.359 0.142 0.000 -0.002 0.000 3/14112 620.0 0.302 0.353 0.140 0.000 -0.002 0.000 3/14112 630.0 0.297 0.347 0.138 0.000 -0.002 0.000 3/14112 640.0 0.293 0.342 0.135 0.000 -0.002 0.000 3/14112 650.0 0.288 0.337 0.133 0.000 -0.002 0.000 3/14112 660.0 0.284 0.332 0.131 0.000 -0.002 0.000 3/14112 670.0 0.279 0.327 0.129 0.000 -0.002 0.000 3/14112 680.0 0.275 0.322 0.127 0.000 -0.002 0.000 3/14112 690.0 0.271 0.317 0.126 0.000 -0.002 0.000 3/14112 700.0 0.267 0.313 0.124 0.000 -0.002 0.000 3/14112 710.0 0.264 0.308 0.122 0.000 -0.002 0.000 3/14112 720.0 0.260 0.304 0.120 0.000 -0.002 0.000 3/14112 730.0 0.256 0.300 0.119 0.000 -0.002 0.000 3/14112 740.0 0.253 0.296 0.117 0.000 -0.002 0.000 3/14112 750.0 0.249 0.292 0.115 0.000 -0.002 0.000 3/14112 760.0 0.246 0.288 0.114 0.000 -0.002 0.000 3/14112 770.0 0.243 0.284 0.112 0.000 -0.002 0.000 3/14112 780.0 0.240 0.280 0.111 0.000 -0.002 0.000 3/14112 790.0 0.237 0.277 0.110 0.000 -0.002 0.000 3/14112 800.0 0.234 0.273 0.108 0.000 -0.002 0.000 3/14112 810.0 0.231 0.270 0.107 0.000 -0.002 0.000 3/14112 820.0 0.228 0.267 0.106 0.000 -0.002 0.000 3/14112 830.0 0.225 0.263 0.104 0.000 -0.002 0.000 3/14112 840.0 0.223 0.260 0.103 0.000 -0.002 0.000 3/14112 850.0 0.220 0.257 0.102 0.000 -0.002 0.000 3/14112 860.0 0.217 0.254 0.101 0.000 -0.002 0.000 3/14112 870.0 0.215 0.251 0.099 0.000 -0.002 0.000 3/14112 880.0 0.213 0.248 0.098 0.000 -0.002 0.000 3/14112 890.0 0.210 0.246 0.097 0.000 -0.002 0.000 3/14112 900.0 0.208 0.243 0.096 0.000 -0.002 0.000 3/14112 910.0 0.205 0.240 0.095 0.000 -0.002 0.000 3/14112 920.0 0.203 0.238 0.094 0.000 -0.001 0.000 3/14112 930.0 0.201 0.235 0.093 0.000 -0.001 0.000 3/14112 940.0 0.199 0.233 0.092 0.000 -0.001 0.000 3/14112 950.0 0.197 0.230 0.091 0.000 -0.001 0.000 3/14112 960.0 0.195 0.228 0.090 0.000 -0.001 0.000 3/14112 970.0 0.193 0.225 0.089 0.000 -0.001 0.000 3/14112 980.0 0.191 0.223 0.088 0.000 -0.001 0.000 3/14112 990.0 0.189 0.221 0.087 0.000 -0.001 0.000 3/14112 1000.0 0.187 0.219 0.087 0.000 -0.001 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m473.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:37:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|