----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:58:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.811303170000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.004784949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.716592670000001 Atomic positions (fractional): *1 O 0.95649085550886 0.35678014728412 0.56842536982722 15.999 2 O 0.45649085550886 0.14321985271588 0.43157463017278 15.999 3 O 0.04350914449114 0.85678014728412 0.93157463017278 15.999 4 O 0.54350914449114 0.64321985271588 0.06842536982722 15.999 5 O 0.04350914449114 0.64321985271588 0.43157463017278 15.999 6 O 0.54350914449114 0.85678014728412 0.56842536982722 15.999 7 O 0.95649085550886 0.14321985271588 0.06842536982722 15.999 8 O 0.45649085550886 0.35678014728412 0.93157463017278 15.999 *9 O 0.53786051464016 0.39827682283940 0.15722905767394 15.999 10 O 0.03786051464016 0.10172317716060 0.84277094232606 15.999 11 O 0.46213948535984 0.89827682283940 0.34277094232606 15.999 12 O 0.96213948535984 0.60172317716060 0.65722905767394 15.999 13 O 0.46213948535984 0.60172317716060 0.84277094232606 15.999 14 O 0.96213948535984 0.89827682283940 0.15722905767394 15.999 15 O 0.53786051464016 0.10172317716060 0.65722905767394 15.999 16 O 0.03786051464016 0.39827682283940 0.34277094232606 15.999 *17 O 0.87889757258040 0.48695182411295 0.89977389410617 15.999 18 O 0.37889757258040 0.01304817588705 0.10022610589383 15.999 19 O 0.12110242741960 0.98695182411295 0.60022610589383 15.999 20 O 0.62110242741960 0.51304817588705 0.39977389410617 15.999 21 O 0.12110242741960 0.51304817588705 0.10022610589383 15.999 22 O 0.62110242741960 0.98695182411295 0.89977389410617 15.999 23 O 0.87889757258040 0.01304817588705 0.39977389410617 15.999 24 O 0.37889757258040 0.48695182411295 0.60022610589383 15.999 *25 Rb 0.95321497020660 0.37947729722496 0.20187419845595 85.468 26 Rb 0.45321497020660 0.12052270277504 0.79812580154405 85.468 27 Rb 0.04678502979340 0.87947729722496 0.29812580154405 85.468 28 Rb 0.54678502979340 0.62052270277504 0.70187419845595 85.468 29 Rb 0.04678502979340 0.62052270277504 0.79812580154405 85.468 30 Rb 0.54678502979340 0.87947729722496 0.20187419845595 85.468 31 Rb 0.95321497020660 0.12052270277504 0.70187419845595 85.468 32 Rb 0.45321497020660 0.37947729722496 0.29812580154405 85.468 *33 Rb 0.76983412469449 0.19066411159013 0.94327347967476 85.468 34 Rb 0.26983412469449 0.30933588840987 0.05672652032525 85.468 35 Rb 0.23016587530551 0.69066411159013 0.55672652032524 85.468 36 Rb 0.73016587530551 0.80933588840987 0.44327347967475 85.468 37 Rb 0.23016587530551 0.80933588840987 0.05672652032525 85.468 38 Rb 0.73016587530551 0.69066411159013 0.94327347967476 85.468 39 Rb 0.76983412469449 0.30933588840987 0.44327347967475 85.468 40 Rb 0.26983412469449 0.19066411159013 0.55672652032524 85.468 *41 Rb 0.75073985444465 0.05631032393335 0.53494629931964 85.468 42 Rb 0.25073985444465 0.44368967606665 0.46505370068036 85.468 43 Rb 0.24926014555535 0.55631032393335 0.96505370068036 85.468 44 Rb 0.74926014555535 0.94368967606665 0.03494629931964 85.468 45 Rb 0.24926014555535 0.94368967606665 0.46505370068036 85.468 46 Rb 0.74926014555535 0.55631032393335 0.53494629931964 85.468 47 Rb 0.75073985444465 0.44368967606665 0.03494629931964 85.468 48 Rb 0.25073985444465 0.05631032393335 0.96505370068036 85.468 *49 Rb 0.62715768737961 0.16937622669804 0.15441388671493 85.468 50 Rb 0.12715768737961 0.33062377330196 0.84558611328507 85.468 51 Rb 0.37284231262039 0.66937622669804 0.34558611328507 85.468 52 Rb 0.87284231262039 0.83062377330196 0.65441388671493 85.468 53 Rb 0.37284231262039 0.83062377330196 0.84558611328507 85.468 54 Rb 0.87284231262039 0.66937622669804 0.15441388671493 85.468 55 Rb 0.62715768737961 0.33062377330196 0.65441388671493 85.468 56 Rb 0.12715768737961 0.16937622669804 0.34558611328507 85.468 *57 Pb 0.61022004623889 0.06117514149165 0.34773557523216 207.200 58 Pb 0.11022004623889 0.43882485850835 0.65226442476784 207.200 59 Pb 0.38977995376111 0.56117514149165 0.15226442476784 207.200 60 Pb 0.88977995376111 0.93882485850835 0.84773557523216 207.200 61 Pb 0.38977995376111 0.93882485850835 0.65226442476784 207.200 62 Pb 0.88977995376111 0.56117514149165 0.34773557523216 207.200 63 Pb 0.61022004623889 0.43882485850835 0.84773557523216 207.200 64 Pb 0.11022004623889 0.06117514149165 0.15226442476784 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.811303170000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.004784949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.716592670000001 Atomic positions (fractional): *1 O 0.95649085550886 0.35678014728412 0.56842536982722 15.999 > 1 2 O 0.45649085550886 0.14321985271588 0.43157463017278 15.999 > 2 3 O 0.04350914449114 0.85678014728412 0.93157463017278 15.999 > 3 4 O 0.54350914449114 0.64321985271588 0.06842536982722 15.999 > 4 5 O 0.04350914449114 0.64321985271588 0.43157463017278 15.999 > 5 6 O 0.54350914449114 0.85678014728412 0.56842536982722 15.999 > 6 7 O 0.95649085550886 0.14321985271588 0.06842536982722 15.999 > 7 8 O 0.45649085550886 0.35678014728412 0.93157463017278 15.999 > 8 *9 O 0.53786051464016 0.39827682283940 0.15722905767394 15.999 > 9 10 O 0.03786051464016 0.10172317716060 0.84277094232606 15.999 > 10 11 O 0.46213948535984 0.89827682283940 0.34277094232606 15.999 > 11 12 O 0.96213948535984 0.60172317716060 0.65722905767394 15.999 > 12 13 O 0.46213948535984 0.60172317716060 0.84277094232606 15.999 > 13 14 O 0.96213948535984 0.89827682283940 0.15722905767394 15.999 > 14 15 O 0.53786051464016 0.10172317716060 0.65722905767394 15.999 > 15 16 O 0.03786051464016 0.39827682283940 0.34277094232606 15.999 > 16 *17 O 0.87889757258040 0.48695182411295 0.89977389410617 15.999 > 17 18 O 0.37889757258040 0.01304817588705 0.10022610589383 15.999 > 18 19 O 0.12110242741960 0.98695182411295 0.60022610589383 15.999 > 19 20 O 0.62110242741960 0.51304817588705 0.39977389410617 15.999 > 20 21 O 0.12110242741960 0.51304817588705 0.10022610589383 15.999 > 21 22 O 0.62110242741960 0.98695182411295 0.89977389410617 15.999 > 22 23 O 0.87889757258040 0.01304817588705 0.39977389410617 15.999 > 23 24 O 0.37889757258040 0.48695182411295 0.60022610589383 15.999 > 24 *25 Rb 0.95321497020660 0.37947729722496 0.20187419845595 85.468 > 25 26 Rb 0.45321497020660 0.12052270277504 0.79812580154405 85.468 > 26 27 Rb 0.04678502979340 0.87947729722496 0.29812580154405 85.468 > 27 28 Rb 0.54678502979340 0.62052270277504 0.70187419845595 85.468 > 28 29 Rb 0.04678502979340 0.62052270277504 0.79812580154405 85.468 > 29 30 Rb 0.54678502979340 0.87947729722496 0.20187419845595 85.468 > 30 31 Rb 0.95321497020660 0.12052270277504 0.70187419845595 85.468 > 31 32 Rb 0.45321497020660 0.37947729722496 0.29812580154405 85.468 > 32 *33 Rb 0.76983412469449 0.19066411159013 0.94327347967476 85.468 > 33 34 Rb 0.26983412469449 0.30933588840987 0.05672652032525 85.468 > 34 35 Rb 0.23016587530551 0.69066411159013 0.55672652032524 85.468 > 35 36 Rb 0.73016587530551 0.80933588840987 0.44327347967475 85.468 > 36 37 Rb 0.23016587530551 0.80933588840987 0.05672652032525 85.468 > 37 38 Rb 0.73016587530551 0.69066411159013 0.94327347967476 85.468 > 38 39 Rb 0.76983412469449 0.30933588840987 0.44327347967475 85.468 > 39 40 Rb 0.26983412469449 0.19066411159013 0.55672652032524 85.468 > 40 *41 Rb 0.75073985444465 0.05631032393335 0.53494629931964 85.468 > 41 42 Rb 0.25073985444465 0.44368967606665 0.46505370068036 85.468 > 42 43 Rb 0.24926014555535 0.55631032393335 0.96505370068036 85.468 > 43 44 Rb 0.74926014555535 0.94368967606665 0.03494629931964 85.468 > 44 45 Rb 0.24926014555535 0.94368967606665 0.46505370068036 85.468 > 45 46 Rb 0.74926014555535 0.55631032393335 0.53494629931964 85.468 > 46 47 Rb 0.75073985444465 0.44368967606665 0.03494629931964 85.468 > 47 48 Rb 0.25073985444465 0.05631032393335 0.96505370068036 85.468 > 48 *49 Rb 0.62715768737961 0.16937622669804 0.15441388671493 85.468 > 49 50 Rb 0.12715768737961 0.33062377330196 0.84558611328507 85.468 > 50 51 Rb 0.37284231262039 0.66937622669804 0.34558611328507 85.468 > 51 52 Rb 0.87284231262039 0.83062377330196 0.65441388671493 85.468 > 52 53 Rb 0.37284231262039 0.83062377330196 0.84558611328507 85.468 > 53 54 Rb 0.87284231262039 0.66937622669804 0.15441388671493 85.468 > 54 55 Rb 0.62715768737961 0.33062377330196 0.65441388671493 85.468 > 55 56 Rb 0.12715768737961 0.16937622669804 0.34558611328507 85.468 > 56 *57 Pb 0.61022004623889 0.06117514149165 0.34773557523216 207.200 > 57 58 Pb 0.11022004623889 0.43882485850835 0.65226442476784 207.200 > 58 59 Pb 0.38977995376111 0.56117514149165 0.15226442476784 207.200 > 59 60 Pb 0.88977995376111 0.93882485850835 0.84773557523216 207.200 > 60 61 Pb 0.38977995376111 0.93882485850835 0.65226442476784 207.200 > 61 62 Pb 0.88977995376111 0.56117514149165 0.34773557523216 207.200 > 62 63 Pb 0.61022004623889 0.43882485850835 0.84773557523216 207.200 > 63 64 Pb 0.11022004623889 0.06117514149165 0.15226442476784 207.200 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.622606340000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.004784949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.716592670000001 Atomic positions (fractional): *1 O 0.47824542775443 0.35678014728412 0.56842536982722 15.999 > 1 2 O 0.97824542775443 0.35678014728412 0.56842536982722 15.999 > 1 3 O 0.22824542775443 0.14321985271588 0.43157463017278 15.999 > 2 4 O 0.72824542775443 0.14321985271588 0.43157463017278 15.999 > 2 5 O 0.02175457224557 0.85678014728412 0.93157463017278 15.999 > 3 6 O 0.52175457224557 0.85678014728412 0.93157463017278 15.999 > 3 7 O 0.27175457224557 0.64321985271588 0.06842536982722 15.999 > 4 8 O 0.77175457224557 0.64321985271588 0.06842536982722 15.999 > 4 9 O 0.02175457224557 0.64321985271588 0.43157463017278 15.999 > 5 10 O 0.52175457224557 0.64321985271588 0.43157463017278 15.999 > 5 11 O 0.27175457224557 0.85678014728412 0.56842536982722 15.999 > 6 12 O 0.77175457224557 0.85678014728412 0.56842536982722 15.999 > 6 13 O 0.47824542775443 0.14321985271588 0.06842536982722 15.999 > 7 14 O 0.97824542775443 0.14321985271588 0.06842536982722 15.999 > 7 15 O 0.22824542775443 0.35678014728412 0.93157463017278 15.999 > 8 16 O 0.72824542775443 0.35678014728412 0.93157463017278 15.999 > 8 *17 O 0.26893025732008 0.39827682283940 0.15722905767394 15.999 > 9 18 O 0.76893025732008 0.39827682283940 0.15722905767394 15.999 > 9 19 O 0.01893025732008 0.10172317716060 0.84277094232606 15.999 > 10 20 O 0.51893025732008 0.10172317716060 0.84277094232606 15.999 > 10 21 O 0.23106974267992 0.89827682283940 0.34277094232606 15.999 > 11 22 O 0.73106974267992 0.89827682283940 0.34277094232606 15.999 > 11 23 O 0.48106974267992 0.60172317716060 0.65722905767394 15.999 > 12 24 O 0.98106974267992 0.60172317716060 0.65722905767394 15.999 > 12 25 O 0.23106974267992 0.60172317716060 0.84277094232606 15.999 > 13 26 O 0.73106974267992 0.60172317716060 0.84277094232606 15.999 > 13 27 O 0.48106974267992 0.89827682283940 0.15722905767394 15.999 > 14 28 O 0.98106974267992 0.89827682283940 0.15722905767394 15.999 > 14 29 O 0.26893025732008 0.10172317716060 0.65722905767394 15.999 > 15 30 O 0.76893025732008 0.10172317716060 0.65722905767394 15.999 > 15 31 O 0.01893025732008 0.39827682283940 0.34277094232606 15.999 > 16 32 O 0.51893025732008 0.39827682283940 0.34277094232606 15.999 > 16 *33 O 0.43944878629020 0.48695182411295 0.89977389410617 15.999 > 17 34 O 0.93944878629020 0.48695182411295 0.89977389410617 15.999 > 17 35 O 0.18944878629020 0.01304817588705 0.10022610589383 15.999 > 18 36 O 0.68944878629020 0.01304817588705 0.10022610589383 15.999 > 18 37 O 0.06055121370980 0.98695182411295 0.60022610589383 15.999 > 19 38 O 0.56055121370980 0.98695182411295 0.60022610589383 15.999 > 19 39 O 0.31055121370980 0.51304817588705 0.39977389410617 15.999 > 20 40 O 0.81055121370980 0.51304817588705 0.39977389410617 15.999 > 20 41 O 0.06055121370980 0.51304817588705 0.10022610589383 15.999 > 21 42 O 0.56055121370980 0.51304817588705 0.10022610589383 15.999 > 21 43 O 0.31055121370980 0.98695182411295 0.89977389410617 15.999 > 22 44 O 0.81055121370980 0.98695182411295 0.89977389410617 15.999 > 22 45 O 0.43944878629020 0.01304817588705 0.39977389410617 15.999 > 23 46 O 0.93944878629020 0.01304817588705 0.39977389410617 15.999 > 23 47 O 0.18944878629020 0.48695182411295 0.60022610589383 15.999 > 24 48 O 0.68944878629020 0.48695182411295 0.60022610589383 15.999 > 24 *49 Rb 0.47660748510330 0.37947729722496 0.20187419845595 85.468 > 25 50 Rb 0.97660748510330 0.37947729722496 0.20187419845595 85.468 > 25 51 Rb 0.22660748510330 0.12052270277504 0.79812580154405 85.468 > 26 52 Rb 0.72660748510330 0.12052270277504 0.79812580154405 85.468 > 26 53 Rb 0.02339251489670 0.87947729722496 0.29812580154405 85.468 > 27 54 Rb 0.52339251489670 0.87947729722496 0.29812580154405 85.468 > 27 55 Rb 0.27339251489670 0.62052270277504 0.70187419845595 85.468 > 28 56 Rb 0.77339251489670 0.62052270277504 0.70187419845595 85.468 > 28 57 Rb 0.02339251489670 0.62052270277504 0.79812580154405 85.468 > 29 58 Rb 0.52339251489670 0.62052270277504 0.79812580154405 85.468 > 29 59 Rb 0.27339251489670 0.87947729722496 0.20187419845595 85.468 > 30 60 Rb 0.77339251489670 0.87947729722496 0.20187419845595 85.468 > 30 61 Rb 0.47660748510330 0.12052270277504 0.70187419845595 85.468 > 31 62 Rb 0.97660748510330 0.12052270277504 0.70187419845595 85.468 > 31 63 Rb 0.22660748510330 0.37947729722496 0.29812580154405 85.468 > 32 64 Rb 0.72660748510330 0.37947729722496 0.29812580154405 85.468 > 32 *65 Rb 0.38491706234724 0.19066411159013 0.94327347967476 85.468 > 33 66 Rb 0.88491706234724 0.19066411159013 0.94327347967476 85.468 > 33 67 Rb 0.13491706234724 0.30933588840987 0.05672652032525 85.468 > 34 68 Rb 0.63491706234724 0.30933588840987 0.05672652032525 85.468 > 34 69 Rb 0.11508293765276 0.69066411159013 0.55672652032524 85.468 > 35 70 Rb 0.61508293765276 0.69066411159013 0.55672652032524 85.468 > 35 71 Rb 0.36508293765276 0.80933588840987 0.44327347967475 85.468 > 36 72 Rb 0.86508293765276 0.80933588840987 0.44327347967475 85.468 > 36 73 Rb 0.11508293765276 0.80933588840987 0.05672652032525 85.468 > 37 74 Rb 0.61508293765276 0.80933588840987 0.05672652032525 85.468 > 37 75 Rb 0.36508293765276 0.69066411159013 0.94327347967476 85.468 > 38 76 Rb 0.86508293765276 0.69066411159013 0.94327347967476 85.468 > 38 77 Rb 0.38491706234724 0.30933588840987 0.44327347967475 85.468 > 39 78 Rb 0.88491706234724 0.30933588840987 0.44327347967475 85.468 > 39 79 Rb 0.13491706234724 0.19066411159013 0.55672652032524 85.468 > 40 80 Rb 0.63491706234724 0.19066411159013 0.55672652032524 85.468 > 40 *81 Rb 0.37536992722233 0.05631032393335 0.53494629931964 85.468 > 41 82 Rb 0.87536992722233 0.05631032393335 0.53494629931964 85.468 > 41 83 Rb 0.12536992722233 0.44368967606665 0.46505370068036 85.468 > 42 84 Rb 0.62536992722233 0.44368967606665 0.46505370068036 85.468 > 42 85 Rb 0.12463007277767 0.55631032393335 0.96505370068036 85.468 > 43 86 Rb 0.62463007277767 0.55631032393335 0.96505370068036 85.468 > 43 87 Rb 0.37463007277767 0.94368967606665 0.03494629931964 85.468 > 44 88 Rb 0.87463007277767 0.94368967606665 0.03494629931964 85.468 > 44 89 Rb 0.12463007277767 0.94368967606665 0.46505370068036 85.468 > 45 90 Rb 0.62463007277767 0.94368967606665 0.46505370068036 85.468 > 45 91 Rb 0.37463007277767 0.55631032393335 0.53494629931964 85.468 > 46 92 Rb 0.87463007277767 0.55631032393335 0.53494629931964 85.468 > 46 93 Rb 0.37536992722233 0.44368967606665 0.03494629931964 85.468 > 47 94 Rb 0.87536992722233 0.44368967606665 0.03494629931964 85.468 > 47 95 Rb 0.12536992722233 0.05631032393335 0.96505370068036 85.468 > 48 96 Rb 0.62536992722233 0.05631032393335 0.96505370068036 85.468 > 48 *97 Rb 0.31357884368980 0.16937622669804 0.15441388671493 85.468 > 49 98 Rb 0.81357884368981 0.16937622669804 0.15441388671493 85.468 > 49 99 Rb 0.06357884368981 0.33062377330196 0.84558611328507 85.468 > 50 100 Rb 0.56357884368981 0.33062377330196 0.84558611328507 85.468 > 50 101 Rb 0.18642115631020 0.66937622669804 0.34558611328507 85.468 > 51 102 Rb 0.68642115631019 0.66937622669804 0.34558611328507 85.468 > 51 103 Rb 0.43642115631020 0.83062377330196 0.65441388671493 85.468 > 52 104 Rb 0.93642115631019 0.83062377330196 0.65441388671493 85.468 > 52 105 Rb 0.18642115631020 0.83062377330196 0.84558611328507 85.468 > 53 106 Rb 0.68642115631019 0.83062377330196 0.84558611328507 85.468 > 53 107 Rb 0.43642115631020 0.66937622669804 0.15441388671493 85.468 > 54 108 Rb 0.93642115631019 0.66937622669804 0.15441388671493 85.468 > 54 109 Rb 0.31357884368980 0.33062377330196 0.65441388671493 85.468 > 55 110 Rb 0.81357884368981 0.33062377330196 0.65441388671493 85.468 > 55 111 Rb 0.06357884368981 0.16937622669804 0.34558611328507 85.468 > 56 112 Rb 0.56357884368981 0.16937622669804 0.34558611328507 85.468 > 56 *113 Pb 0.30511002311945 0.06117514149165 0.34773557523216 207.200 > 57 114 Pb 0.80511002311945 0.06117514149165 0.34773557523216 207.200 > 57 115 Pb 0.05511002311945 0.43882485850835 0.65226442476784 207.200 > 58 116 Pb 0.55511002311945 0.43882485850835 0.65226442476784 207.200 > 58 117 Pb 0.19488997688055 0.56117514149165 0.15226442476784 207.200 > 59 118 Pb 0.69488997688055 0.56117514149165 0.15226442476784 207.200 > 59 119 Pb 0.44488997688055 0.93882485850835 0.84773557523216 207.200 > 60 120 Pb 0.94488997688055 0.93882485850835 0.84773557523216 207.200 > 60 121 Pb 0.19488997688055 0.93882485850835 0.65226442476784 207.200 > 61 122 Pb 0.69488997688055 0.93882485850835 0.65226442476784 207.200 > 61 123 Pb 0.44488997688055 0.56117514149165 0.34773557523216 207.200 > 62 124 Pb 0.94488997688055 0.56117514149165 0.34773557523216 207.200 > 62 125 Pb 0.30511002311945 0.43882485850835 0.84773557523216 207.200 > 63 126 Pb 0.80511002311945 0.43882485850835 0.84773557523216 207.200 > 63 127 Pb 0.05511002311945 0.06117514149165 0.15226442476784 207.200 > 64 128 Pb 0.55511002311945 0.06117514149165 0.15226442476784 207.200 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7803726 0.0000000 0.0000000 0.0000000 3.8016495 0.0000000 0.0000000 0.0000000 3.7465496 -------------------------- Born effective charges -------------------------- 1 O -1.9708393 -0.2223094 -0.5297090 -0.3210333 -1.8374422 -0.5930667 -0.4299160 -0.3290720 -2.4595012 2 O -1.9708393 0.2223094 0.5297090 0.3210333 -1.8374422 -0.5930667 0.4299160 -0.3290720 -2.4595012 3 O -1.9708393 0.2223094 -0.5297090 0.3210333 -1.8374422 0.5930667 -0.4299160 0.3290720 -2.4595012 4 O -1.9708393 -0.2223094 0.5297090 -0.3210333 -1.8374422 0.5930667 0.4299160 0.3290720 -2.4595012 5 O -1.9708393 -0.2223094 -0.5297090 -0.3210333 -1.8374422 -0.5930667 -0.4299160 -0.3290720 -2.4595012 6 O -1.9708393 0.2223094 0.5297090 0.3210333 -1.8374422 -0.5930667 0.4299160 -0.3290720 -2.4595012 7 O -1.9708393 0.2223094 -0.5297090 0.3210333 -1.8374422 0.5930667 -0.4299160 0.3290720 -2.4595012 8 O -1.9708393 -0.2223094 0.5297090 -0.3210333 -1.8374422 0.5930667 0.4299160 0.3290720 -2.4595012 9 O -1.7974011 0.6553782 -0.0132851 0.5637366 -2.7482253 -0.0766938 -0.1822597 0.2044734 -1.6609333 10 O -1.7974011 -0.6553782 0.0132851 -0.5637366 -2.7482253 -0.0766938 0.1822597 0.2044734 -1.6609333 11 O -1.7974011 -0.6553782 -0.0132851 -0.5637366 -2.7482253 0.0766938 -0.1822597 -0.2044734 -1.6609333 12 O -1.7974011 0.6553782 0.0132851 0.5637366 -2.7482253 0.0766938 0.1822597 -0.2044734 -1.6609333 13 O -1.7974011 0.6553782 -0.0132851 0.5637366 -2.7482253 -0.0766938 -0.1822597 0.2044734 -1.6609333 14 O -1.7974011 -0.6553782 0.0132851 -0.5637366 -2.7482253 -0.0766938 0.1822597 0.2044734 -1.6609333 15 O -1.7974011 -0.6553782 -0.0132851 -0.5637366 -2.7482253 0.0766938 -0.1822597 -0.2044734 -1.6609333 16 O -1.7974011 0.6553782 0.0132851 0.5637366 -2.7482253 0.0766938 0.1822597 -0.2044734 -1.6609333 17 O -2.6846966 -0.3287390 -0.5781210 -0.1247974 -1.6009385 -0.2542082 -0.3121832 -0.2760611 -1.8847986 18 O -2.6846966 0.3287390 0.5781210 0.1247974 -1.6009385 -0.2542082 0.3121832 -0.2760611 -1.8847986 19 O -2.6846966 0.3287390 -0.5781210 0.1247974 -1.6009385 0.2542082 -0.3121832 0.2760611 -1.8847986 20 O -2.6846966 -0.3287390 0.5781210 -0.1247974 -1.6009385 0.2542082 0.3121832 0.2760611 -1.8847986 21 O -2.6846966 -0.3287390 -0.5781210 -0.1247974 -1.6009385 -0.2542082 -0.3121832 -0.2760611 -1.8847986 22 O -2.6846966 0.3287390 0.5781210 0.1247974 -1.6009385 -0.2542082 0.3121832 -0.2760611 -1.8847986 23 O -2.6846966 0.3287390 -0.5781210 0.1247974 -1.6009385 0.2542082 -0.3121832 0.2760611 -1.8847986 24 O -2.6846966 -0.3287390 0.5781210 -0.1247974 -1.6009385 0.2542082 0.3121832 0.2760611 -1.8847986 25 Rb 1.1927590 0.1164329 -0.1067576 0.0398237 1.0939827 -0.0217402 -0.0738975 0.0061326 1.2951021 26 Rb 1.1927590 -0.1164329 0.1067576 -0.0398237 1.0939827 -0.0217402 0.0738975 0.0061326 1.2951021 27 Rb 1.1927590 -0.1164329 -0.1067576 -0.0398237 1.0939827 0.0217402 -0.0738975 -0.0061326 1.2951021 28 Rb 1.1927590 0.1164329 0.1067576 0.0398237 1.0939827 0.0217402 0.0738975 -0.0061326 1.2951021 29 Rb 1.1927590 0.1164329 -0.1067576 0.0398237 1.0939827 -0.0217402 -0.0738975 0.0061326 1.2951021 30 Rb 1.1927590 -0.1164329 0.1067576 -0.0398237 1.0939827 -0.0217402 0.0738975 0.0061326 1.2951021 31 Rb 1.1927590 -0.1164329 -0.1067576 -0.0398237 1.0939827 0.0217402 -0.0738975 -0.0061326 1.2951021 32 Rb 1.1927590 0.1164329 0.1067576 0.0398237 1.0939827 0.0217402 0.0738975 -0.0061326 1.2951021 33 Rb 1.0118147 -0.1742303 0.0600699 -0.2166393 1.4451047 0.0444687 0.1034622 0.0573249 1.1626612 34 Rb 1.0118147 0.1742303 -0.0600699 0.2166393 1.4451047 0.0444687 -0.1034622 0.0573249 1.1626612 35 Rb 1.0118147 0.1742303 0.0600699 0.2166393 1.4451047 -0.0444687 0.1034622 -0.0573249 1.1626612 36 Rb 1.0118147 -0.1742303 -0.0600699 -0.2166393 1.4451047 -0.0444687 -0.1034622 -0.0573249 1.1626612 37 Rb 1.0118147 -0.1742303 0.0600699 -0.2166393 1.4451047 0.0444687 0.1034622 0.0573249 1.1626612 38 Rb 1.0118147 0.1742303 -0.0600699 0.2166393 1.4451047 0.0444687 -0.1034622 0.0573249 1.1626612 39 Rb 1.0118147 0.1742303 0.0600699 0.2166393 1.4451047 -0.0444687 0.1034622 -0.0573249 1.1626612 40 Rb 1.0118147 -0.1742303 -0.0600699 -0.2166393 1.4451047 -0.0444687 -0.1034622 -0.0573249 1.1626612 41 Rb 1.2137546 0.0710026 0.0050957 0.0573635 0.9742325 -0.1433336 -0.0234595 -0.0984216 1.5065794 42 Rb 1.2137546 -0.0710026 -0.0050957 -0.0573635 0.9742325 -0.1433336 0.0234595 -0.0984216 1.5065794 43 Rb 1.2137546 -0.0710026 0.0050957 -0.0573635 0.9742325 0.1433336 -0.0234595 0.0984216 1.5065794 44 Rb 1.2137546 0.0710026 -0.0050957 0.0573635 0.9742325 0.1433336 0.0234595 0.0984216 1.5065794 45 Rb 1.2137546 0.0710026 0.0050957 0.0573635 0.9742325 -0.1433336 -0.0234595 -0.0984216 1.5065794 46 Rb 1.2137546 -0.0710026 -0.0050957 -0.0573635 0.9742325 -0.1433336 0.0234595 -0.0984216 1.5065794 47 Rb 1.2137546 -0.0710026 0.0050957 -0.0573635 0.9742325 0.1433336 -0.0234595 0.0984216 1.5065794 48 Rb 1.2137546 0.0710026 -0.0050957 0.0573635 0.9742325 0.1433336 0.0234595 0.0984216 1.5065794 49 Rb 1.3720665 0.0686176 -0.1064437 0.0311999 1.2432609 0.0972340 -0.0463709 0.0626802 0.8241276 50 Rb 1.3720665 -0.0686176 0.1064437 -0.0311999 1.2432609 0.0972340 0.0463709 0.0626802 0.8241276 51 Rb 1.3720665 -0.0686176 -0.1064437 -0.0311999 1.2432609 -0.0972340 -0.0463709 -0.0626802 0.8241276 52 Rb 1.3720665 0.0686176 0.1064437 0.0311999 1.2432609 -0.0972340 0.0463709 -0.0626802 0.8241276 53 Rb 1.3720665 0.0686176 -0.1064437 0.0311999 1.2432609 0.0972340 -0.0463709 0.0626802 0.8241276 54 Rb 1.3720665 -0.0686176 0.1064437 -0.0311999 1.2432609 0.0972340 0.0463709 0.0626802 0.8241276 55 Rb 1.3720665 -0.0686176 -0.1064437 -0.0311999 1.2432609 -0.0972340 -0.0463709 -0.0626802 0.8241276 56 Rb 1.3720665 0.0686176 0.1064437 0.0311999 1.2432609 -0.0972340 0.0463709 -0.0626802 0.8241276 57 Pb 1.6625423 -0.0451949 0.0522007 -0.0469438 1.4300251 0.3783164 0.0738062 0.3639408 1.2167627 58 Pb 1.6625423 0.0451949 -0.0522007 0.0469438 1.4300251 0.3783164 -0.0738062 0.3639408 1.2167627 59 Pb 1.6625423 0.0451949 0.0522007 0.0469438 1.4300251 -0.3783164 0.0738062 -0.3639408 1.2167627 60 Pb 1.6625423 -0.0451949 -0.0522007 -0.0469438 1.4300251 -0.3783164 -0.0738062 -0.3639408 1.2167627 61 Pb 1.6625423 -0.0451949 0.0522007 -0.0469438 1.4300251 0.3783164 0.0738062 0.3639408 1.2167627 62 Pb 1.6625423 0.0451949 -0.0522007 0.0469438 1.4300251 0.3783164 -0.0738062 0.3639408 1.2167627 63 Pb 1.6625423 0.0451949 0.0522007 0.0469438 1.4300251 -0.3783164 0.0738062 -0.3639408 1.2167627 64 Pb 1.6625423 -0.0451949 -0.0522007 -0.0469438 1.4300251 -0.3783164 -0.0738062 -0.3639408 1.2167627 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.658 Solver_block: 200 / 960 - Time: 1.439 Solver_block: 300 / 960 - Time: 1.437 Solver_block: 400 / 960 - Time: 1.464 Solver_block: 500 / 960 - Time: 1.492 Solver_block: 600 / 960 - Time: 1.311 Solver_block: 700 / 960 - Time: 1.899 Solver_block: 800 / 960 - Time: 1.297 Solver_block: 900 / 960 - Time: 1.466 Solver_block: 960 / 960 - Time: 0.857 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.931 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 261 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 510 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 14), data: (1024, 30) @ (30, 14) |-- (524, 510), data: False |-- (524, 11), data: (524, 25) @ (25, 11) |-- (274, 261), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:00:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:00:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.811303170000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.004784949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.716592670000001 Atomic positions (fractional): 1 O 0.95649085550886 0.35678014728412 0.56842536982722 15.999 2 O 0.45649085550886 0.14321985271588 0.43157463017278 15.999 3 O 0.04350914449114 0.85678014728412 0.93157463017278 15.999 4 O 0.54350914449114 0.64321985271588 0.06842536982722 15.999 5 O 0.04350914449114 0.64321985271588 0.43157463017278 15.999 6 O 0.54350914449114 0.85678014728412 0.56842536982722 15.999 7 O 0.95649085550886 0.14321985271588 0.06842536982722 15.999 8 O 0.45649085550886 0.35678014728412 0.93157463017278 15.999 9 O 0.53786051464016 0.39827682283940 0.15722905767394 15.999 10 O 0.03786051464016 0.10172317716060 0.84277094232606 15.999 11 O 0.46213948535984 0.89827682283940 0.34277094232606 15.999 12 O 0.96213948535984 0.60172317716060 0.65722905767394 15.999 13 O 0.46213948535984 0.60172317716060 0.84277094232606 15.999 14 O 0.96213948535984 0.89827682283940 0.15722905767394 15.999 15 O 0.53786051464016 0.10172317716060 0.65722905767394 15.999 16 O 0.03786051464016 0.39827682283940 0.34277094232606 15.999 17 O 0.87889757258040 0.48695182411295 0.89977389410617 15.999 18 O 0.37889757258040 0.01304817588705 0.10022610589383 15.999 19 O 0.12110242741960 0.98695182411295 0.60022610589383 15.999 20 O 0.62110242741960 0.51304817588705 0.39977389410617 15.999 21 O 0.12110242741960 0.51304817588705 0.10022610589383 15.999 22 O 0.62110242741960 0.98695182411295 0.89977389410617 15.999 23 O 0.87889757258040 0.01304817588705 0.39977389410617 15.999 24 O 0.37889757258040 0.48695182411295 0.60022610589383 15.999 25 Rb 0.95321497020660 0.37947729722496 0.20187419845595 85.468 26 Rb 0.45321497020660 0.12052270277504 0.79812580154405 85.468 27 Rb 0.04678502979340 0.87947729722496 0.29812580154405 85.468 28 Rb 0.54678502979340 0.62052270277504 0.70187419845595 85.468 29 Rb 0.04678502979340 0.62052270277504 0.79812580154405 85.468 30 Rb 0.54678502979340 0.87947729722496 0.20187419845595 85.468 31 Rb 0.95321497020660 0.12052270277504 0.70187419845595 85.468 32 Rb 0.45321497020660 0.37947729722496 0.29812580154405 85.468 33 Rb 0.76983412469449 0.19066411159013 0.94327347967476 85.468 34 Rb 0.26983412469449 0.30933588840987 0.05672652032525 85.468 35 Rb 0.23016587530551 0.69066411159013 0.55672652032524 85.468 36 Rb 0.73016587530551 0.80933588840987 0.44327347967475 85.468 37 Rb 0.23016587530551 0.80933588840987 0.05672652032525 85.468 38 Rb 0.73016587530551 0.69066411159013 0.94327347967476 85.468 39 Rb 0.76983412469449 0.30933588840987 0.44327347967475 85.468 40 Rb 0.26983412469449 0.19066411159013 0.55672652032524 85.468 41 Rb 0.75073985444465 0.05631032393335 0.53494629931964 85.468 42 Rb 0.25073985444465 0.44368967606665 0.46505370068036 85.468 43 Rb 0.24926014555535 0.55631032393335 0.96505370068036 85.468 44 Rb 0.74926014555535 0.94368967606665 0.03494629931964 85.468 45 Rb 0.24926014555535 0.94368967606665 0.46505370068036 85.468 46 Rb 0.74926014555535 0.55631032393335 0.53494629931964 85.468 47 Rb 0.75073985444465 0.44368967606665 0.03494629931964 85.468 48 Rb 0.25073985444465 0.05631032393335 0.96505370068036 85.468 49 Rb 0.62715768737961 0.16937622669804 0.15441388671493 85.468 50 Rb 0.12715768737961 0.33062377330196 0.84558611328507 85.468 51 Rb 0.37284231262039 0.66937622669804 0.34558611328507 85.468 52 Rb 0.87284231262039 0.83062377330196 0.65441388671493 85.468 53 Rb 0.37284231262039 0.83062377330196 0.84558611328507 85.468 54 Rb 0.87284231262039 0.66937622669804 0.15441388671493 85.468 55 Rb 0.62715768737961 0.33062377330196 0.65441388671493 85.468 56 Rb 0.12715768737961 0.16937622669804 0.34558611328507 85.468 57 Pb 0.61022004623889 0.06117514149165 0.34773557523216 207.200 58 Pb 0.11022004623889 0.43882485850835 0.65226442476784 207.200 59 Pb 0.38977995376111 0.56117514149165 0.15226442476784 207.200 60 Pb 0.88977995376111 0.93882485850835 0.84773557523216 207.200 61 Pb 0.38977995376111 0.93882485850835 0.65226442476784 207.200 62 Pb 0.88977995376111 0.56117514149165 0.34773557523216 207.200 63 Pb 0.61022004623889 0.43882485850835 0.84773557523216 207.200 64 Pb 0.11022004623889 0.06117514149165 0.15226442476784 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.622606340000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.004784949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.716592670000001 Atomic positions (fractional): 1 O 0.47824542775443 0.35678014728412 0.56842536982722 15.999 > 1 2 O 0.97824542775443 0.35678014728412 0.56842536982722 15.999 > 1 3 O 0.22824542775443 0.14321985271588 0.43157463017278 15.999 > 3 4 O 0.72824542775443 0.14321985271588 0.43157463017278 15.999 > 3 5 O 0.02175457224557 0.85678014728412 0.93157463017278 15.999 > 5 6 O 0.52175457224557 0.85678014728412 0.93157463017278 15.999 > 5 7 O 0.27175457224557 0.64321985271588 0.06842536982722 15.999 > 7 8 O 0.77175457224557 0.64321985271588 0.06842536982722 15.999 > 7 9 O 0.02175457224557 0.64321985271588 0.43157463017278 15.999 > 9 10 O 0.52175457224557 0.64321985271588 0.43157463017278 15.999 > 9 11 O 0.27175457224557 0.85678014728412 0.56842536982722 15.999 > 11 12 O 0.77175457224557 0.85678014728412 0.56842536982722 15.999 > 11 13 O 0.47824542775443 0.14321985271588 0.06842536982722 15.999 > 13 14 O 0.97824542775443 0.14321985271588 0.06842536982722 15.999 > 13 15 O 0.22824542775443 0.35678014728412 0.93157463017278 15.999 > 15 16 O 0.72824542775443 0.35678014728412 0.93157463017278 15.999 > 15 17 O 0.26893025732008 0.39827682283940 0.15722905767394 15.999 > 17 18 O 0.76893025732008 0.39827682283940 0.15722905767394 15.999 > 17 19 O 0.01893025732008 0.10172317716060 0.84277094232606 15.999 > 19 20 O 0.51893025732008 0.10172317716060 0.84277094232606 15.999 > 19 21 O 0.23106974267992 0.89827682283940 0.34277094232606 15.999 > 21 22 O 0.73106974267992 0.89827682283940 0.34277094232606 15.999 > 21 23 O 0.48106974267992 0.60172317716060 0.65722905767394 15.999 > 23 24 O 0.98106974267992 0.60172317716060 0.65722905767394 15.999 > 23 25 O 0.23106974267992 0.60172317716060 0.84277094232606 15.999 > 25 26 O 0.73106974267992 0.60172317716060 0.84277094232606 15.999 > 25 27 O 0.48106974267992 0.89827682283940 0.15722905767394 15.999 > 27 28 O 0.98106974267992 0.89827682283940 0.15722905767394 15.999 > 27 29 O 0.26893025732008 0.10172317716060 0.65722905767394 15.999 > 29 30 O 0.76893025732008 0.10172317716060 0.65722905767394 15.999 > 29 31 O 0.01893025732008 0.39827682283940 0.34277094232606 15.999 > 31 32 O 0.51893025732008 0.39827682283940 0.34277094232606 15.999 > 31 33 O 0.43944878629020 0.48695182411295 0.89977389410617 15.999 > 33 34 O 0.93944878629020 0.48695182411295 0.89977389410617 15.999 > 33 35 O 0.18944878629020 0.01304817588705 0.10022610589383 15.999 > 35 36 O 0.68944878629020 0.01304817588705 0.10022610589383 15.999 > 35 37 O 0.06055121370980 0.98695182411295 0.60022610589383 15.999 > 37 38 O 0.56055121370980 0.98695182411295 0.60022610589383 15.999 > 37 39 O 0.31055121370980 0.51304817588705 0.39977389410617 15.999 > 39 40 O 0.81055121370980 0.51304817588705 0.39977389410617 15.999 > 39 41 O 0.06055121370980 0.51304817588705 0.10022610589383 15.999 > 41 42 O 0.56055121370980 0.51304817588705 0.10022610589383 15.999 > 41 43 O 0.31055121370980 0.98695182411295 0.89977389410617 15.999 > 43 44 O 0.81055121370980 0.98695182411295 0.89977389410617 15.999 > 43 45 O 0.43944878629020 0.01304817588705 0.39977389410617 15.999 > 45 46 O 0.93944878629020 0.01304817588705 0.39977389410617 15.999 > 45 47 O 0.18944878629020 0.48695182411295 0.60022610589383 15.999 > 47 48 O 0.68944878629020 0.48695182411295 0.60022610589383 15.999 > 47 49 Rb 0.47660748510330 0.37947729722496 0.20187419845595 85.468 > 49 50 Rb 0.97660748510330 0.37947729722496 0.20187419845595 85.468 > 49 51 Rb 0.22660748510330 0.12052270277504 0.79812580154405 85.468 > 51 52 Rb 0.72660748510330 0.12052270277504 0.79812580154405 85.468 > 51 53 Rb 0.02339251489670 0.87947729722496 0.29812580154405 85.468 > 53 54 Rb 0.52339251489670 0.87947729722496 0.29812580154405 85.468 > 53 55 Rb 0.27339251489670 0.62052270277504 0.70187419845595 85.468 > 55 56 Rb 0.77339251489670 0.62052270277504 0.70187419845595 85.468 > 55 57 Rb 0.02339251489670 0.62052270277504 0.79812580154405 85.468 > 57 58 Rb 0.52339251489670 0.62052270277504 0.79812580154405 85.468 > 57 59 Rb 0.27339251489670 0.87947729722496 0.20187419845595 85.468 > 59 60 Rb 0.77339251489670 0.87947729722496 0.20187419845595 85.468 > 59 61 Rb 0.47660748510330 0.12052270277504 0.70187419845595 85.468 > 61 62 Rb 0.97660748510330 0.12052270277504 0.70187419845595 85.468 > 61 63 Rb 0.22660748510330 0.37947729722496 0.29812580154405 85.468 > 63 64 Rb 0.72660748510330 0.37947729722496 0.29812580154405 85.468 > 63 65 Rb 0.38491706234724 0.19066411159013 0.94327347967476 85.468 > 65 66 Rb 0.88491706234724 0.19066411159013 0.94327347967476 85.468 > 65 67 Rb 0.13491706234724 0.30933588840987 0.05672652032525 85.468 > 67 68 Rb 0.63491706234724 0.30933588840987 0.05672652032525 85.468 > 67 69 Rb 0.11508293765276 0.69066411159013 0.55672652032524 85.468 > 69 70 Rb 0.61508293765276 0.69066411159013 0.55672652032524 85.468 > 69 71 Rb 0.36508293765276 0.80933588840987 0.44327347967475 85.468 > 71 72 Rb 0.86508293765276 0.80933588840987 0.44327347967475 85.468 > 71 73 Rb 0.11508293765276 0.80933588840987 0.05672652032525 85.468 > 73 74 Rb 0.61508293765276 0.80933588840987 0.05672652032525 85.468 > 73 75 Rb 0.36508293765276 0.69066411159013 0.94327347967476 85.468 > 75 76 Rb 0.86508293765276 0.69066411159013 0.94327347967476 85.468 > 75 77 Rb 0.38491706234724 0.30933588840987 0.44327347967475 85.468 > 77 78 Rb 0.88491706234724 0.30933588840987 0.44327347967475 85.468 > 77 79 Rb 0.13491706234724 0.19066411159013 0.55672652032524 85.468 > 79 80 Rb 0.63491706234724 0.19066411159013 0.55672652032524 85.468 > 79 81 Rb 0.37536992722233 0.05631032393335 0.53494629931964 85.468 > 81 82 Rb 0.87536992722233 0.05631032393335 0.53494629931964 85.468 > 81 83 Rb 0.12536992722233 0.44368967606665 0.46505370068036 85.468 > 83 84 Rb 0.62536992722233 0.44368967606665 0.46505370068036 85.468 > 83 85 Rb 0.12463007277767 0.55631032393335 0.96505370068036 85.468 > 85 86 Rb 0.62463007277767 0.55631032393335 0.96505370068036 85.468 > 85 87 Rb 0.37463007277767 0.94368967606665 0.03494629931964 85.468 > 87 88 Rb 0.87463007277767 0.94368967606665 0.03494629931964 85.468 > 87 89 Rb 0.12463007277767 0.94368967606665 0.46505370068036 85.468 > 89 90 Rb 0.62463007277767 0.94368967606665 0.46505370068036 85.468 > 89 91 Rb 0.37463007277767 0.55631032393335 0.53494629931964 85.468 > 91 92 Rb 0.87463007277767 0.55631032393335 0.53494629931964 85.468 > 91 93 Rb 0.37536992722233 0.44368967606665 0.03494629931964 85.468 > 93 94 Rb 0.87536992722233 0.44368967606665 0.03494629931964 85.468 > 93 95 Rb 0.12536992722233 0.05631032393335 0.96505370068036 85.468 > 95 96 Rb 0.62536992722233 0.05631032393335 0.96505370068036 85.468 > 95 97 Rb 0.31357884368980 0.16937622669804 0.15441388671493 85.468 > 97 98 Rb 0.81357884368981 0.16937622669804 0.15441388671493 85.468 > 97 99 Rb 0.06357884368981 0.33062377330196 0.84558611328507 85.468 > 99 100 Rb 0.56357884368981 0.33062377330196 0.84558611328507 85.468 > 99 101 Rb 0.18642115631020 0.66937622669804 0.34558611328507 85.468 > 101 102 Rb 0.68642115631019 0.66937622669804 0.34558611328507 85.468 > 101 103 Rb 0.43642115631020 0.83062377330196 0.65441388671493 85.468 > 103 104 Rb 0.93642115631019 0.83062377330196 0.65441388671493 85.468 > 103 105 Rb 0.18642115631020 0.83062377330196 0.84558611328507 85.468 > 105 106 Rb 0.68642115631019 0.83062377330196 0.84558611328507 85.468 > 105 107 Rb 0.43642115631020 0.66937622669804 0.15441388671493 85.468 > 107 108 Rb 0.93642115631019 0.66937622669804 0.15441388671493 85.468 > 107 109 Rb 0.31357884368980 0.33062377330196 0.65441388671493 85.468 > 109 110 Rb 0.81357884368981 0.33062377330196 0.65441388671493 85.468 > 109 111 Rb 0.06357884368981 0.16937622669804 0.34558611328507 85.468 > 111 112 Rb 0.56357884368981 0.16937622669804 0.34558611328507 85.468 > 111 113 Pb 0.30511002311945 0.06117514149165 0.34773557523216 207.200 > 113 114 Pb 0.80511002311945 0.06117514149165 0.34773557523216 207.200 > 113 115 Pb 0.05511002311945 0.43882485850835 0.65226442476784 207.200 > 115 116 Pb 0.55511002311945 0.43882485850835 0.65226442476784 207.200 > 115 117 Pb 0.19488997688055 0.56117514149165 0.15226442476784 207.200 > 117 118 Pb 0.69488997688055 0.56117514149165 0.15226442476784 207.200 > 117 119 Pb 0.44488997688055 0.93882485850835 0.84773557523216 207.200 > 119 120 Pb 0.94488997688055 0.93882485850835 0.84773557523216 207.200 > 119 121 Pb 0.19488997688055 0.93882485850835 0.65226442476784 207.200 > 121 122 Pb 0.69488997688055 0.93882485850835 0.65226442476784 207.200 > 121 123 Pb 0.44488997688055 0.56117514149165 0.34773557523216 207.200 > 123 124 Pb 0.94488997688055 0.56117514149165 0.34773557523216 207.200 > 123 125 Pb 0.30511002311945 0.43882485850835 0.84773557523216 207.200 > 125 126 Pb 0.80511002311945 0.43882485850835 0.84773557523216 207.200 > 125 127 Pb 0.05511002311945 0.06117514149165 0.15226442476784 207.200 > 127 128 Pb 0.55511002311945 0.06117514149165 0.15226442476784 207.200 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7803726 0.0000000 0.0000000 0.0000000 3.8016495 0.0000000 0.0000000 0.0000000 3.7465496 -------------------------- Born effective charges -------------------------- 1 O -1.9708393 -0.2223094 -0.5297090 -0.3210333 -1.8374422 -0.5930667 -0.4299160 -0.3290720 -2.4595012 2 O -1.9708393 0.2223094 0.5297090 0.3210333 -1.8374422 -0.5930667 0.4299160 -0.3290720 -2.4595012 3 O -1.9708393 0.2223094 -0.5297090 0.3210333 -1.8374422 0.5930667 -0.4299160 0.3290720 -2.4595012 4 O -1.9708393 -0.2223094 0.5297090 -0.3210333 -1.8374422 0.5930667 0.4299160 0.3290720 -2.4595012 5 O -1.9708393 -0.2223094 -0.5297090 -0.3210333 -1.8374422 -0.5930667 -0.4299160 -0.3290720 -2.4595012 6 O -1.9708393 0.2223094 0.5297090 0.3210333 -1.8374422 -0.5930667 0.4299160 -0.3290720 -2.4595012 7 O -1.9708393 0.2223094 -0.5297090 0.3210333 -1.8374422 0.5930667 -0.4299160 0.3290720 -2.4595012 8 O -1.9708393 -0.2223094 0.5297090 -0.3210333 -1.8374422 0.5930667 0.4299160 0.3290720 -2.4595012 9 O -1.7974011 0.6553782 -0.0132851 0.5637366 -2.7482253 -0.0766938 -0.1822597 0.2044734 -1.6609333 10 O -1.7974011 -0.6553782 0.0132851 -0.5637366 -2.7482253 -0.0766938 0.1822597 0.2044734 -1.6609333 11 O -1.7974011 -0.6553782 -0.0132851 -0.5637366 -2.7482253 0.0766938 -0.1822597 -0.2044734 -1.6609333 12 O -1.7974011 0.6553782 0.0132851 0.5637366 -2.7482253 0.0766938 0.1822597 -0.2044734 -1.6609333 13 O -1.7974011 0.6553782 -0.0132851 0.5637366 -2.7482253 -0.0766938 -0.1822597 0.2044734 -1.6609333 14 O -1.7974011 -0.6553782 0.0132851 -0.5637366 -2.7482253 -0.0766938 0.1822597 0.2044734 -1.6609333 15 O -1.7974011 -0.6553782 -0.0132851 -0.5637366 -2.7482253 0.0766938 -0.1822597 -0.2044734 -1.6609333 16 O -1.7974011 0.6553782 0.0132851 0.5637366 -2.7482253 0.0766938 0.1822597 -0.2044734 -1.6609333 17 O -2.6846966 -0.3287390 -0.5781210 -0.1247974 -1.6009385 -0.2542082 -0.3121832 -0.2760611 -1.8847986 18 O -2.6846966 0.3287390 0.5781210 0.1247974 -1.6009385 -0.2542082 0.3121832 -0.2760611 -1.8847986 19 O -2.6846966 0.3287390 -0.5781210 0.1247974 -1.6009385 0.2542082 -0.3121832 0.2760611 -1.8847986 20 O -2.6846966 -0.3287390 0.5781210 -0.1247974 -1.6009385 0.2542082 0.3121832 0.2760611 -1.8847986 21 O -2.6846966 -0.3287390 -0.5781210 -0.1247974 -1.6009385 -0.2542082 -0.3121832 -0.2760611 -1.8847986 22 O -2.6846966 0.3287390 0.5781210 0.1247974 -1.6009385 -0.2542082 0.3121832 -0.2760611 -1.8847986 23 O -2.6846966 0.3287390 -0.5781210 0.1247974 -1.6009385 0.2542082 -0.3121832 0.2760611 -1.8847986 24 O -2.6846966 -0.3287390 0.5781210 -0.1247974 -1.6009385 0.2542082 0.3121832 0.2760611 -1.8847986 25 Rb 1.1927590 0.1164329 -0.1067576 0.0398237 1.0939827 -0.0217402 -0.0738975 0.0061326 1.2951021 26 Rb 1.1927590 -0.1164329 0.1067576 -0.0398237 1.0939827 -0.0217402 0.0738975 0.0061326 1.2951021 27 Rb 1.1927590 -0.1164329 -0.1067576 -0.0398237 1.0939827 0.0217402 -0.0738975 -0.0061326 1.2951021 28 Rb 1.1927590 0.1164329 0.1067576 0.0398237 1.0939827 0.0217402 0.0738975 -0.0061326 1.2951021 29 Rb 1.1927590 0.1164329 -0.1067576 0.0398237 1.0939827 -0.0217402 -0.0738975 0.0061326 1.2951021 30 Rb 1.1927590 -0.1164329 0.1067576 -0.0398237 1.0939827 -0.0217402 0.0738975 0.0061326 1.2951021 31 Rb 1.1927590 -0.1164329 -0.1067576 -0.0398237 1.0939827 0.0217402 -0.0738975 -0.0061326 1.2951021 32 Rb 1.1927590 0.1164329 0.1067576 0.0398237 1.0939827 0.0217402 0.0738975 -0.0061326 1.2951021 33 Rb 1.0118147 -0.1742303 0.0600699 -0.2166393 1.4451047 0.0444687 0.1034622 0.0573249 1.1626612 34 Rb 1.0118147 0.1742303 -0.0600699 0.2166393 1.4451047 0.0444687 -0.1034622 0.0573249 1.1626612 35 Rb 1.0118147 0.1742303 0.0600699 0.2166393 1.4451047 -0.0444687 0.1034622 -0.0573249 1.1626612 36 Rb 1.0118147 -0.1742303 -0.0600699 -0.2166393 1.4451047 -0.0444687 -0.1034622 -0.0573249 1.1626612 37 Rb 1.0118147 -0.1742303 0.0600699 -0.2166393 1.4451047 0.0444687 0.1034622 0.0573249 1.1626612 38 Rb 1.0118147 0.1742303 -0.0600699 0.2166393 1.4451047 0.0444687 -0.1034622 0.0573249 1.1626612 39 Rb 1.0118147 0.1742303 0.0600699 0.2166393 1.4451047 -0.0444687 0.1034622 -0.0573249 1.1626612 40 Rb 1.0118147 -0.1742303 -0.0600699 -0.2166393 1.4451047 -0.0444687 -0.1034622 -0.0573249 1.1626612 41 Rb 1.2137546 0.0710026 0.0050957 0.0573635 0.9742325 -0.1433336 -0.0234595 -0.0984216 1.5065794 42 Rb 1.2137546 -0.0710026 -0.0050957 -0.0573635 0.9742325 -0.1433336 0.0234595 -0.0984216 1.5065794 43 Rb 1.2137546 -0.0710026 0.0050957 -0.0573635 0.9742325 0.1433336 -0.0234595 0.0984216 1.5065794 44 Rb 1.2137546 0.0710026 -0.0050957 0.0573635 0.9742325 0.1433336 0.0234595 0.0984216 1.5065794 45 Rb 1.2137546 0.0710026 0.0050957 0.0573635 0.9742325 -0.1433336 -0.0234595 -0.0984216 1.5065794 46 Rb 1.2137546 -0.0710026 -0.0050957 -0.0573635 0.9742325 -0.1433336 0.0234595 -0.0984216 1.5065794 47 Rb 1.2137546 -0.0710026 0.0050957 -0.0573635 0.9742325 0.1433336 -0.0234595 0.0984216 1.5065794 48 Rb 1.2137546 0.0710026 -0.0050957 0.0573635 0.9742325 0.1433336 0.0234595 0.0984216 1.5065794 49 Rb 1.3720665 0.0686176 -0.1064437 0.0311999 1.2432609 0.0972340 -0.0463709 0.0626802 0.8241276 50 Rb 1.3720665 -0.0686176 0.1064437 -0.0311999 1.2432609 0.0972340 0.0463709 0.0626802 0.8241276 51 Rb 1.3720665 -0.0686176 -0.1064437 -0.0311999 1.2432609 -0.0972340 -0.0463709 -0.0626802 0.8241276 52 Rb 1.3720665 0.0686176 0.1064437 0.0311999 1.2432609 -0.0972340 0.0463709 -0.0626802 0.8241276 53 Rb 1.3720665 0.0686176 -0.1064437 0.0311999 1.2432609 0.0972340 -0.0463709 0.0626802 0.8241276 54 Rb 1.3720665 -0.0686176 0.1064437 -0.0311999 1.2432609 0.0972340 0.0463709 0.0626802 0.8241276 55 Rb 1.3720665 -0.0686176 -0.1064437 -0.0311999 1.2432609 -0.0972340 -0.0463709 -0.0626802 0.8241276 56 Rb 1.3720665 0.0686176 0.1064437 0.0311999 1.2432609 -0.0972340 0.0463709 -0.0626802 0.8241276 57 Pb 1.6625423 -0.0451949 0.0522007 -0.0469438 1.4300251 0.3783164 0.0738062 0.3639408 1.2167627 58 Pb 1.6625423 0.0451949 -0.0522007 0.0469438 1.4300251 0.3783164 -0.0738062 0.3639408 1.2167627 59 Pb 1.6625423 0.0451949 0.0522007 0.0469438 1.4300251 -0.3783164 0.0738062 -0.3639408 1.2167627 60 Pb 1.6625423 -0.0451949 -0.0522007 -0.0469438 1.4300251 -0.3783164 -0.0738062 -0.3639408 1.2167627 61 Pb 1.6625423 -0.0451949 0.0522007 -0.0469438 1.4300251 0.3783164 0.0738062 0.3639408 1.2167627 62 Pb 1.6625423 0.0451949 -0.0522007 0.0469438 1.4300251 0.3783164 -0.0738062 0.3639408 1.2167627 63 Pb 1.6625423 0.0451949 0.0522007 0.0469438 1.4300251 -0.3783164 0.0738062 -0.3639408 1.2167627 64 Pb 1.6625423 -0.0451949 -0.0522007 -0.0469438 1.4300251 -0.3783164 -0.0738062 -0.3639408 1.2167627 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 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] [ 0.0000 0.0000 0.0100] [ 0.0000 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 05:00:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:00:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.811303170000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.004784949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.716592670000001 Atomic positions (fractional): 1 O 0.95649085550886 0.35678014728412 0.56842536982722 15.999 2 O 0.45649085550886 0.14321985271588 0.43157463017278 15.999 3 O 0.04350914449114 0.85678014728412 0.93157463017278 15.999 4 O 0.54350914449114 0.64321985271588 0.06842536982722 15.999 5 O 0.04350914449114 0.64321985271588 0.43157463017278 15.999 6 O 0.54350914449114 0.85678014728412 0.56842536982722 15.999 7 O 0.95649085550886 0.14321985271588 0.06842536982722 15.999 8 O 0.45649085550886 0.35678014728412 0.93157463017278 15.999 9 O 0.53786051464016 0.39827682283940 0.15722905767394 15.999 10 O 0.03786051464016 0.10172317716060 0.84277094232606 15.999 11 O 0.46213948535984 0.89827682283940 0.34277094232606 15.999 12 O 0.96213948535984 0.60172317716060 0.65722905767394 15.999 13 O 0.46213948535984 0.60172317716060 0.84277094232606 15.999 14 O 0.96213948535984 0.89827682283940 0.15722905767394 15.999 15 O 0.53786051464016 0.10172317716060 0.65722905767394 15.999 16 O 0.03786051464016 0.39827682283940 0.34277094232606 15.999 17 O 0.87889757258040 0.48695182411295 0.89977389410617 15.999 18 O 0.37889757258040 0.01304817588705 0.10022610589383 15.999 19 O 0.12110242741960 0.98695182411295 0.60022610589383 15.999 20 O 0.62110242741960 0.51304817588705 0.39977389410617 15.999 21 O 0.12110242741960 0.51304817588705 0.10022610589383 15.999 22 O 0.62110242741960 0.98695182411295 0.89977389410617 15.999 23 O 0.87889757258040 0.01304817588705 0.39977389410617 15.999 24 O 0.37889757258040 0.48695182411295 0.60022610589383 15.999 25 Rb 0.95321497020660 0.37947729722496 0.20187419845595 85.468 26 Rb 0.45321497020660 0.12052270277504 0.79812580154405 85.468 27 Rb 0.04678502979340 0.87947729722496 0.29812580154405 85.468 28 Rb 0.54678502979340 0.62052270277504 0.70187419845595 85.468 29 Rb 0.04678502979340 0.62052270277504 0.79812580154405 85.468 30 Rb 0.54678502979340 0.87947729722496 0.20187419845595 85.468 31 Rb 0.95321497020660 0.12052270277504 0.70187419845595 85.468 32 Rb 0.45321497020660 0.37947729722496 0.29812580154405 85.468 33 Rb 0.76983412469449 0.19066411159013 0.94327347967476 85.468 34 Rb 0.26983412469449 0.30933588840987 0.05672652032525 85.468 35 Rb 0.23016587530551 0.69066411159013 0.55672652032524 85.468 36 Rb 0.73016587530551 0.80933588840987 0.44327347967475 85.468 37 Rb 0.23016587530551 0.80933588840987 0.05672652032525 85.468 38 Rb 0.73016587530551 0.69066411159013 0.94327347967476 85.468 39 Rb 0.76983412469449 0.30933588840987 0.44327347967475 85.468 40 Rb 0.26983412469449 0.19066411159013 0.55672652032524 85.468 41 Rb 0.75073985444465 0.05631032393335 0.53494629931964 85.468 42 Rb 0.25073985444465 0.44368967606665 0.46505370068036 85.468 43 Rb 0.24926014555535 0.55631032393335 0.96505370068036 85.468 44 Rb 0.74926014555535 0.94368967606665 0.03494629931964 85.468 45 Rb 0.24926014555535 0.94368967606665 0.46505370068036 85.468 46 Rb 0.74926014555535 0.55631032393335 0.53494629931964 85.468 47 Rb 0.75073985444465 0.44368967606665 0.03494629931964 85.468 48 Rb 0.25073985444465 0.05631032393335 0.96505370068036 85.468 49 Rb 0.62715768737961 0.16937622669804 0.15441388671493 85.468 50 Rb 0.12715768737961 0.33062377330196 0.84558611328507 85.468 51 Rb 0.37284231262039 0.66937622669804 0.34558611328507 85.468 52 Rb 0.87284231262039 0.83062377330196 0.65441388671493 85.468 53 Rb 0.37284231262039 0.83062377330196 0.84558611328507 85.468 54 Rb 0.87284231262039 0.66937622669804 0.15441388671493 85.468 55 Rb 0.62715768737961 0.33062377330196 0.65441388671493 85.468 56 Rb 0.12715768737961 0.16937622669804 0.34558611328507 85.468 57 Pb 0.61022004623889 0.06117514149165 0.34773557523216 207.200 58 Pb 0.11022004623889 0.43882485850835 0.65226442476784 207.200 59 Pb 0.38977995376111 0.56117514149165 0.15226442476784 207.200 60 Pb 0.88977995376111 0.93882485850835 0.84773557523216 207.200 61 Pb 0.38977995376111 0.93882485850835 0.65226442476784 207.200 62 Pb 0.88977995376111 0.56117514149165 0.34773557523216 207.200 63 Pb 0.61022004623889 0.43882485850835 0.84773557523216 207.200 64 Pb 0.11022004623889 0.06117514149165 0.15226442476784 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.622606340000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.004784949999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.716592670000001 Atomic positions (fractional): 1 O 0.47824542775443 0.35678014728412 0.56842536982722 15.999 > 1 2 O 0.97824542775443 0.35678014728412 0.56842536982722 15.999 > 1 3 O 0.22824542775443 0.14321985271588 0.43157463017278 15.999 > 3 4 O 0.72824542775443 0.14321985271588 0.43157463017278 15.999 > 3 5 O 0.02175457224557 0.85678014728412 0.93157463017278 15.999 > 5 6 O 0.52175457224557 0.85678014728412 0.93157463017278 15.999 > 5 7 O 0.27175457224557 0.64321985271588 0.06842536982722 15.999 > 7 8 O 0.77175457224557 0.64321985271588 0.06842536982722 15.999 > 7 9 O 0.02175457224557 0.64321985271588 0.43157463017278 15.999 > 9 10 O 0.52175457224557 0.64321985271588 0.43157463017278 15.999 > 9 11 O 0.27175457224557 0.85678014728412 0.56842536982722 15.999 > 11 12 O 0.77175457224557 0.85678014728412 0.56842536982722 15.999 > 11 13 O 0.47824542775443 0.14321985271588 0.06842536982722 15.999 > 13 14 O 0.97824542775443 0.14321985271588 0.06842536982722 15.999 > 13 15 O 0.22824542775443 0.35678014728412 0.93157463017278 15.999 > 15 16 O 0.72824542775443 0.35678014728412 0.93157463017278 15.999 > 15 17 O 0.26893025732008 0.39827682283940 0.15722905767394 15.999 > 17 18 O 0.76893025732008 0.39827682283940 0.15722905767394 15.999 > 17 19 O 0.01893025732008 0.10172317716060 0.84277094232606 15.999 > 19 20 O 0.51893025732008 0.10172317716060 0.84277094232606 15.999 > 19 21 O 0.23106974267992 0.89827682283940 0.34277094232606 15.999 > 21 22 O 0.73106974267992 0.89827682283940 0.34277094232606 15.999 > 21 23 O 0.48106974267992 0.60172317716060 0.65722905767394 15.999 > 23 24 O 0.98106974267992 0.60172317716060 0.65722905767394 15.999 > 23 25 O 0.23106974267992 0.60172317716060 0.84277094232606 15.999 > 25 26 O 0.73106974267992 0.60172317716060 0.84277094232606 15.999 > 25 27 O 0.48106974267992 0.89827682283940 0.15722905767394 15.999 > 27 28 O 0.98106974267992 0.89827682283940 0.15722905767394 15.999 > 27 29 O 0.26893025732008 0.10172317716060 0.65722905767394 15.999 > 29 30 O 0.76893025732008 0.10172317716060 0.65722905767394 15.999 > 29 31 O 0.01893025732008 0.39827682283940 0.34277094232606 15.999 > 31 32 O 0.51893025732008 0.39827682283940 0.34277094232606 15.999 > 31 33 O 0.43944878629020 0.48695182411295 0.89977389410617 15.999 > 33 34 O 0.93944878629020 0.48695182411295 0.89977389410617 15.999 > 33 35 O 0.18944878629020 0.01304817588705 0.10022610589383 15.999 > 35 36 O 0.68944878629020 0.01304817588705 0.10022610589383 15.999 > 35 37 O 0.06055121370980 0.98695182411295 0.60022610589383 15.999 > 37 38 O 0.56055121370980 0.98695182411295 0.60022610589383 15.999 > 37 39 O 0.31055121370980 0.51304817588705 0.39977389410617 15.999 > 39 40 O 0.81055121370980 0.51304817588705 0.39977389410617 15.999 > 39 41 O 0.06055121370980 0.51304817588705 0.10022610589383 15.999 > 41 42 O 0.56055121370980 0.51304817588705 0.10022610589383 15.999 > 41 43 O 0.31055121370980 0.98695182411295 0.89977389410617 15.999 > 43 44 O 0.81055121370980 0.98695182411295 0.89977389410617 15.999 > 43 45 O 0.43944878629020 0.01304817588705 0.39977389410617 15.999 > 45 46 O 0.93944878629020 0.01304817588705 0.39977389410617 15.999 > 45 47 O 0.18944878629020 0.48695182411295 0.60022610589383 15.999 > 47 48 O 0.68944878629020 0.48695182411295 0.60022610589383 15.999 > 47 49 Rb 0.47660748510330 0.37947729722496 0.20187419845595 85.468 > 49 50 Rb 0.97660748510330 0.37947729722496 0.20187419845595 85.468 > 49 51 Rb 0.22660748510330 0.12052270277504 0.79812580154405 85.468 > 51 52 Rb 0.72660748510330 0.12052270277504 0.79812580154405 85.468 > 51 53 Rb 0.02339251489670 0.87947729722496 0.29812580154405 85.468 > 53 54 Rb 0.52339251489670 0.87947729722496 0.29812580154405 85.468 > 53 55 Rb 0.27339251489670 0.62052270277504 0.70187419845595 85.468 > 55 56 Rb 0.77339251489670 0.62052270277504 0.70187419845595 85.468 > 55 57 Rb 0.02339251489670 0.62052270277504 0.79812580154405 85.468 > 57 58 Rb 0.52339251489670 0.62052270277504 0.79812580154405 85.468 > 57 59 Rb 0.27339251489670 0.87947729722496 0.20187419845595 85.468 > 59 60 Rb 0.77339251489670 0.87947729722496 0.20187419845595 85.468 > 59 61 Rb 0.47660748510330 0.12052270277504 0.70187419845595 85.468 > 61 62 Rb 0.97660748510330 0.12052270277504 0.70187419845595 85.468 > 61 63 Rb 0.22660748510330 0.37947729722496 0.29812580154405 85.468 > 63 64 Rb 0.72660748510330 0.37947729722496 0.29812580154405 85.468 > 63 65 Rb 0.38491706234724 0.19066411159013 0.94327347967476 85.468 > 65 66 Rb 0.88491706234724 0.19066411159013 0.94327347967476 85.468 > 65 67 Rb 0.13491706234724 0.30933588840987 0.05672652032525 85.468 > 67 68 Rb 0.63491706234724 0.30933588840987 0.05672652032525 85.468 > 67 69 Rb 0.11508293765276 0.69066411159013 0.55672652032524 85.468 > 69 70 Rb 0.61508293765276 0.69066411159013 0.55672652032524 85.468 > 69 71 Rb 0.36508293765276 0.80933588840987 0.44327347967475 85.468 > 71 72 Rb 0.86508293765276 0.80933588840987 0.44327347967475 85.468 > 71 73 Rb 0.11508293765276 0.80933588840987 0.05672652032525 85.468 > 73 74 Rb 0.61508293765276 0.80933588840987 0.05672652032525 85.468 > 73 75 Rb 0.36508293765276 0.69066411159013 0.94327347967476 85.468 > 75 76 Rb 0.86508293765276 0.69066411159013 0.94327347967476 85.468 > 75 77 Rb 0.38491706234724 0.30933588840987 0.44327347967475 85.468 > 77 78 Rb 0.88491706234724 0.30933588840987 0.44327347967475 85.468 > 77 79 Rb 0.13491706234724 0.19066411159013 0.55672652032524 85.468 > 79 80 Rb 0.63491706234724 0.19066411159013 0.55672652032524 85.468 > 79 81 Rb 0.37536992722233 0.05631032393335 0.53494629931964 85.468 > 81 82 Rb 0.87536992722233 0.05631032393335 0.53494629931964 85.468 > 81 83 Rb 0.12536992722233 0.44368967606665 0.46505370068036 85.468 > 83 84 Rb 0.62536992722233 0.44368967606665 0.46505370068036 85.468 > 83 85 Rb 0.12463007277767 0.55631032393335 0.96505370068036 85.468 > 85 86 Rb 0.62463007277767 0.55631032393335 0.96505370068036 85.468 > 85 87 Rb 0.37463007277767 0.94368967606665 0.03494629931964 85.468 > 87 88 Rb 0.87463007277767 0.94368967606665 0.03494629931964 85.468 > 87 89 Rb 0.12463007277767 0.94368967606665 0.46505370068036 85.468 > 89 90 Rb 0.62463007277767 0.94368967606665 0.46505370068036 85.468 > 89 91 Rb 0.37463007277767 0.55631032393335 0.53494629931964 85.468 > 91 92 Rb 0.87463007277767 0.55631032393335 0.53494629931964 85.468 > 91 93 Rb 0.37536992722233 0.44368967606665 0.03494629931964 85.468 > 93 94 Rb 0.87536992722233 0.44368967606665 0.03494629931964 85.468 > 93 95 Rb 0.12536992722233 0.05631032393335 0.96505370068036 85.468 > 95 96 Rb 0.62536992722233 0.05631032393335 0.96505370068036 85.468 > 95 97 Rb 0.31357884368980 0.16937622669804 0.15441388671493 85.468 > 97 98 Rb 0.81357884368981 0.16937622669804 0.15441388671493 85.468 > 97 99 Rb 0.06357884368981 0.33062377330196 0.84558611328507 85.468 > 99 100 Rb 0.56357884368981 0.33062377330196 0.84558611328507 85.468 > 99 101 Rb 0.18642115631020 0.66937622669804 0.34558611328507 85.468 > 101 102 Rb 0.68642115631019 0.66937622669804 0.34558611328507 85.468 > 101 103 Rb 0.43642115631020 0.83062377330196 0.65441388671493 85.468 > 103 104 Rb 0.93642115631019 0.83062377330196 0.65441388671493 85.468 > 103 105 Rb 0.18642115631020 0.83062377330196 0.84558611328507 85.468 > 105 106 Rb 0.68642115631019 0.83062377330196 0.84558611328507 85.468 > 105 107 Rb 0.43642115631020 0.66937622669804 0.15441388671493 85.468 > 107 108 Rb 0.93642115631019 0.66937622669804 0.15441388671493 85.468 > 107 109 Rb 0.31357884368980 0.33062377330196 0.65441388671493 85.468 > 109 110 Rb 0.81357884368981 0.33062377330196 0.65441388671493 85.468 > 109 111 Rb 0.06357884368981 0.16937622669804 0.34558611328507 85.468 > 111 112 Rb 0.56357884368981 0.16937622669804 0.34558611328507 85.468 > 111 113 Pb 0.30511002311945 0.06117514149165 0.34773557523216 207.200 > 113 114 Pb 0.80511002311945 0.06117514149165 0.34773557523216 207.200 > 113 115 Pb 0.05511002311945 0.43882485850835 0.65226442476784 207.200 > 115 116 Pb 0.55511002311945 0.43882485850835 0.65226442476784 207.200 > 115 117 Pb 0.19488997688055 0.56117514149165 0.15226442476784 207.200 > 117 118 Pb 0.69488997688055 0.56117514149165 0.15226442476784 207.200 > 117 119 Pb 0.44488997688055 0.93882485850835 0.84773557523216 207.200 > 119 120 Pb 0.94488997688055 0.93882485850835 0.84773557523216 207.200 > 119 121 Pb 0.19488997688055 0.93882485850835 0.65226442476784 207.200 > 121 122 Pb 0.69488997688055 0.93882485850835 0.65226442476784 207.200 > 121 123 Pb 0.44488997688055 0.56117514149165 0.34773557523216 207.200 > 123 124 Pb 0.94488997688055 0.56117514149165 0.34773557523216 207.200 > 123 125 Pb 0.30511002311945 0.43882485850835 0.84773557523216 207.200 > 125 126 Pb 0.80511002311945 0.43882485850835 0.84773557523216 207.200 > 125 127 Pb 0.05511002311945 0.06117514149165 0.15226442476784 207.200 > 127 128 Pb 0.55511002311945 0.06117514149165 0.15226442476784 207.200 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7803726 0.0000000 0.0000000 0.0000000 3.8016495 0.0000000 0.0000000 0.0000000 3.7465496 -------------------------- Born effective charges -------------------------- 1 O -1.9708393 -0.2223094 -0.5297090 -0.3210333 -1.8374422 -0.5930667 -0.4299160 -0.3290720 -2.4595012 2 O -1.9708393 0.2223094 0.5297090 0.3210333 -1.8374422 -0.5930667 0.4299160 -0.3290720 -2.4595012 3 O -1.9708393 0.2223094 -0.5297090 0.3210333 -1.8374422 0.5930667 -0.4299160 0.3290720 -2.4595012 4 O -1.9708393 -0.2223094 0.5297090 -0.3210333 -1.8374422 0.5930667 0.4299160 0.3290720 -2.4595012 5 O -1.9708393 -0.2223094 -0.5297090 -0.3210333 -1.8374422 -0.5930667 -0.4299160 -0.3290720 -2.4595012 6 O -1.9708393 0.2223094 0.5297090 0.3210333 -1.8374422 -0.5930667 0.4299160 -0.3290720 -2.4595012 7 O -1.9708393 0.2223094 -0.5297090 0.3210333 -1.8374422 0.5930667 -0.4299160 0.3290720 -2.4595012 8 O -1.9708393 -0.2223094 0.5297090 -0.3210333 -1.8374422 0.5930667 0.4299160 0.3290720 -2.4595012 9 O -1.7974011 0.6553782 -0.0132851 0.5637366 -2.7482253 -0.0766938 -0.1822597 0.2044734 -1.6609333 10 O -1.7974011 -0.6553782 0.0132851 -0.5637366 -2.7482253 -0.0766938 0.1822597 0.2044734 -1.6609333 11 O -1.7974011 -0.6553782 -0.0132851 -0.5637366 -2.7482253 0.0766938 -0.1822597 -0.2044734 -1.6609333 12 O -1.7974011 0.6553782 0.0132851 0.5637366 -2.7482253 0.0766938 0.1822597 -0.2044734 -1.6609333 13 O -1.7974011 0.6553782 -0.0132851 0.5637366 -2.7482253 -0.0766938 -0.1822597 0.2044734 -1.6609333 14 O -1.7974011 -0.6553782 0.0132851 -0.5637366 -2.7482253 -0.0766938 0.1822597 0.2044734 -1.6609333 15 O -1.7974011 -0.6553782 -0.0132851 -0.5637366 -2.7482253 0.0766938 -0.1822597 -0.2044734 -1.6609333 16 O -1.7974011 0.6553782 0.0132851 0.5637366 -2.7482253 0.0766938 0.1822597 -0.2044734 -1.6609333 17 O -2.6846966 -0.3287390 -0.5781210 -0.1247974 -1.6009385 -0.2542082 -0.3121832 -0.2760611 -1.8847986 18 O -2.6846966 0.3287390 0.5781210 0.1247974 -1.6009385 -0.2542082 0.3121832 -0.2760611 -1.8847986 19 O -2.6846966 0.3287390 -0.5781210 0.1247974 -1.6009385 0.2542082 -0.3121832 0.2760611 -1.8847986 20 O -2.6846966 -0.3287390 0.5781210 -0.1247974 -1.6009385 0.2542082 0.3121832 0.2760611 -1.8847986 21 O -2.6846966 -0.3287390 -0.5781210 -0.1247974 -1.6009385 -0.2542082 -0.3121832 -0.2760611 -1.8847986 22 O -2.6846966 0.3287390 0.5781210 0.1247974 -1.6009385 -0.2542082 0.3121832 -0.2760611 -1.8847986 23 O -2.6846966 0.3287390 -0.5781210 0.1247974 -1.6009385 0.2542082 -0.3121832 0.2760611 -1.8847986 24 O -2.6846966 -0.3287390 0.5781210 -0.1247974 -1.6009385 0.2542082 0.3121832 0.2760611 -1.8847986 25 Rb 1.1927590 0.1164329 -0.1067576 0.0398237 1.0939827 -0.0217402 -0.0738975 0.0061326 1.2951021 26 Rb 1.1927590 -0.1164329 0.1067576 -0.0398237 1.0939827 -0.0217402 0.0738975 0.0061326 1.2951021 27 Rb 1.1927590 -0.1164329 -0.1067576 -0.0398237 1.0939827 0.0217402 -0.0738975 -0.0061326 1.2951021 28 Rb 1.1927590 0.1164329 0.1067576 0.0398237 1.0939827 0.0217402 0.0738975 -0.0061326 1.2951021 29 Rb 1.1927590 0.1164329 -0.1067576 0.0398237 1.0939827 -0.0217402 -0.0738975 0.0061326 1.2951021 30 Rb 1.1927590 -0.1164329 0.1067576 -0.0398237 1.0939827 -0.0217402 0.0738975 0.0061326 1.2951021 31 Rb 1.1927590 -0.1164329 -0.1067576 -0.0398237 1.0939827 0.0217402 -0.0738975 -0.0061326 1.2951021 32 Rb 1.1927590 0.1164329 0.1067576 0.0398237 1.0939827 0.0217402 0.0738975 -0.0061326 1.2951021 33 Rb 1.0118147 -0.1742303 0.0600699 -0.2166393 1.4451047 0.0444687 0.1034622 0.0573249 1.1626612 34 Rb 1.0118147 0.1742303 -0.0600699 0.2166393 1.4451047 0.0444687 -0.1034622 0.0573249 1.1626612 35 Rb 1.0118147 0.1742303 0.0600699 0.2166393 1.4451047 -0.0444687 0.1034622 -0.0573249 1.1626612 36 Rb 1.0118147 -0.1742303 -0.0600699 -0.2166393 1.4451047 -0.0444687 -0.1034622 -0.0573249 1.1626612 37 Rb 1.0118147 -0.1742303 0.0600699 -0.2166393 1.4451047 0.0444687 0.1034622 0.0573249 1.1626612 38 Rb 1.0118147 0.1742303 -0.0600699 0.2166393 1.4451047 0.0444687 -0.1034622 0.0573249 1.1626612 39 Rb 1.0118147 0.1742303 0.0600699 0.2166393 1.4451047 -0.0444687 0.1034622 -0.0573249 1.1626612 40 Rb 1.0118147 -0.1742303 -0.0600699 -0.2166393 1.4451047 -0.0444687 -0.1034622 -0.0573249 1.1626612 41 Rb 1.2137546 0.0710026 0.0050957 0.0573635 0.9742325 -0.1433336 -0.0234595 -0.0984216 1.5065794 42 Rb 1.2137546 -0.0710026 -0.0050957 -0.0573635 0.9742325 -0.1433336 0.0234595 -0.0984216 1.5065794 43 Rb 1.2137546 -0.0710026 0.0050957 -0.0573635 0.9742325 0.1433336 -0.0234595 0.0984216 1.5065794 44 Rb 1.2137546 0.0710026 -0.0050957 0.0573635 0.9742325 0.1433336 0.0234595 0.0984216 1.5065794 45 Rb 1.2137546 0.0710026 0.0050957 0.0573635 0.9742325 -0.1433336 -0.0234595 -0.0984216 1.5065794 46 Rb 1.2137546 -0.0710026 -0.0050957 -0.0573635 0.9742325 -0.1433336 0.0234595 -0.0984216 1.5065794 47 Rb 1.2137546 -0.0710026 0.0050957 -0.0573635 0.9742325 0.1433336 -0.0234595 0.0984216 1.5065794 48 Rb 1.2137546 0.0710026 -0.0050957 0.0573635 0.9742325 0.1433336 0.0234595 0.0984216 1.5065794 49 Rb 1.3720665 0.0686176 -0.1064437 0.0311999 1.2432609 0.0972340 -0.0463709 0.0626802 0.8241276 50 Rb 1.3720665 -0.0686176 0.1064437 -0.0311999 1.2432609 0.0972340 0.0463709 0.0626802 0.8241276 51 Rb 1.3720665 -0.0686176 -0.1064437 -0.0311999 1.2432609 -0.0972340 -0.0463709 -0.0626802 0.8241276 52 Rb 1.3720665 0.0686176 0.1064437 0.0311999 1.2432609 -0.0972340 0.0463709 -0.0626802 0.8241276 53 Rb 1.3720665 0.0686176 -0.1064437 0.0311999 1.2432609 0.0972340 -0.0463709 0.0626802 0.8241276 54 Rb 1.3720665 -0.0686176 0.1064437 -0.0311999 1.2432609 0.0972340 0.0463709 0.0626802 0.8241276 55 Rb 1.3720665 -0.0686176 -0.1064437 -0.0311999 1.2432609 -0.0972340 -0.0463709 -0.0626802 0.8241276 56 Rb 1.3720665 0.0686176 0.1064437 0.0311999 1.2432609 -0.0972340 0.0463709 -0.0626802 0.8241276 57 Pb 1.6625423 -0.0451949 0.0522007 -0.0469438 1.4300251 0.3783164 0.0738062 0.3639408 1.2167627 58 Pb 1.6625423 0.0451949 -0.0522007 0.0469438 1.4300251 0.3783164 -0.0738062 0.3639408 1.2167627 59 Pb 1.6625423 0.0451949 0.0522007 0.0469438 1.4300251 -0.3783164 0.0738062 -0.3639408 1.2167627 60 Pb 1.6625423 -0.0451949 -0.0522007 -0.0469438 1.4300251 -0.3783164 -0.0738062 -0.3639408 1.2167627 61 Pb 1.6625423 -0.0451949 0.0522007 -0.0469438 1.4300251 0.3783164 0.0738062 0.3639408 1.2167627 62 Pb 1.6625423 0.0451949 -0.0522007 0.0469438 1.4300251 0.3783164 -0.0738062 0.3639408 1.2167627 63 Pb 1.6625423 0.0451949 0.0522007 0.0469438 1.4300251 -0.3783164 0.0738062 -0.3639408 1.2167627 64 Pb 1.6625423 -0.0451949 -0.0522007 -0.0469438 1.4300251 -0.3783164 -0.0738062 -0.3639408 1.2167627 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 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: 0.35, Number of G-points: 313, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 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 0.568 ( 0.000 0.000 0.000) 0.000 0.636 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 5.007 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.223 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.283 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 5.996 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 6.868 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.136 ( 0.000 0.000 0.000) 0.000 7.186 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.446 ( 0.000 0.000 0.000) 0.000 7.538 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.569 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.702 ( 0.000 0.000 0.000) 0.000 7.731 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 8.137 ( 0.000 0.000 0.000) 0.000 8.321 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.825 ( 0.000 0.000 0.000) 0.000 8.884 ( 0.000 0.000 0.000) 0.000 8.899 ( 0.000 0.000 0.000) 0.000 8.938 ( 0.000 0.000 0.000) 0.000 9.130 ( 0.000 0.000 0.000) 0.000 11.081 ( 0.000 0.000 0.000) 0.000 11.312 ( 0.000 0.000 0.000) 0.000 11.314 ( 0.000 0.000 0.000) 0.000 11.375 ( 0.000 0.000 0.000) 0.000 11.422 ( 0.000 0.000 0.000) 0.000 11.476 ( 0.000 0.000 0.000) 0.000 11.483 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.529 ( 0.000 0.000 0.000) 0.000 11.532 ( 0.000 0.000 0.000) 0.000 11.540 ( 0.000 0.000 0.000) 0.000 11.776 ( 0.000 0.000 0.000) 0.000 11.844 ( 0.000 0.000 0.000) 0.000 11.876 ( 0.000 0.000 0.000) 0.000 12.258 ( 0.000 0.000 0.000) 0.000 12.457 ( 0.000 0.000 0.000) 0.000 13.412 ( 0.000 0.000 0.000) 0.000 13.521 ( 0.000 0.000 0.000) 0.000 13.625 ( 0.000 0.000 0.000) 0.000 13.961 ( 0.000 0.000 0.000) 0.000 13.995 ( 0.000 0.000 0.000) 0.000 14.026 ( 0.000 0.000 0.000) 0.000 14.108 ( 0.000 0.000 0.000) 0.000 14.130 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 14.196 0.000 0.000) 14.196 0.321 ( 15.087 0.000 0.000) 15.087 0.619 ( 27.361 0.000 0.000) 27.361 0.702 ( 5.913 0.000 0.000) 5.913 0.798 ( 16.585 0.000 0.000) 16.585 0.831 ( 5.649 0.000 0.000) 5.649 0.834 ( 2.759 0.000 0.000) 2.759 0.889 ( 3.941 0.000 0.000) 3.941 1.094 ( 6.696 0.000 0.000) 6.696 1.144 ( 5.708 0.000 0.000) 5.708 1.162 ( -0.268 0.000 0.000) 0.268 1.229 ( 6.481 0.000 0.000) 6.481 1.233 ( 3.282 0.000 0.000) 3.282 1.246 ( 4.447 0.000 0.000) 4.447 1.278 ( -6.427 0.000 0.000) 6.427 1.280 ( 5.898 0.000 0.000) 5.898 1.339 ( 0.048 0.000 0.000) 0.048 1.429 ( 1.897 0.000 0.000) 1.897 1.471 ( -1.570 0.000 0.000) 1.570 1.489 ( -4.990 0.000 0.000) 4.990 1.505 ( -0.415 0.000 0.000) 0.415 1.525 ( 0.045 0.000 0.000) 0.045 1.525 ( 0.678 0.000 0.000) 0.678 1.553 ( -4.026 0.000 0.000) 4.026 1.574 ( 0.520 0.000 0.000) 0.520 1.576 ( -4.223 0.000 0.000) 4.223 1.576 ( -1.028 0.000 0.000) 1.028 1.592 ( -2.980 0.000 0.000) 2.980 1.632 ( -1.268 0.000 0.000) 1.268 1.660 ( -0.230 0.000 0.000) 0.230 1.697 ( -0.416 0.000 0.000) 0.416 1.708 ( -3.366 0.000 0.000) 3.366 1.734 ( -0.237 0.000 0.000) 0.237 1.766 ( -1.373 0.000 0.000) 1.373 1.771 ( -3.429 0.000 0.000) 3.429 1.775 ( 2.114 0.000 0.000) 2.114 1.827 ( -3.013 0.000 0.000) 3.013 1.869 ( -3.888 0.000 0.000) 3.888 1.875 ( 0.140 0.000 0.000) 0.140 1.916 ( -1.771 0.000 0.000) 1.771 1.939 ( 2.469 0.000 0.000) 2.469 1.959 ( -2.879 0.000 0.000) 2.879 1.973 ( 1.781 0.000 0.000) 1.781 1.983 ( -1.610 0.000 0.000) 1.610 2.014 ( 3.488 0.000 0.000) 3.488 2.024 ( 1.336 0.000 0.000) 1.336 2.030 ( 0.667 0.000 0.000) 0.667 2.044 ( 0.196 0.000 0.000) 0.196 2.047 ( -1.062 0.000 0.000) 1.062 2.059 ( -1.571 0.000 0.000) 1.571 2.060 ( 0.629 0.000 0.000) 0.629 2.066 ( -0.509 0.000 0.000) 0.509 2.118 ( 2.049 0.000 0.000) 2.049 2.121 ( 0.655 0.000 0.000) 0.655 2.137 ( -0.918 0.000 0.000) 0.918 2.157 ( 1.300 0.000 0.000) 1.300 2.168 ( -0.520 0.000 0.000) 0.520 2.217 ( -1.909 0.000 0.000) 1.909 2.228 ( -4.560 0.000 0.000) 4.560 2.246 ( -0.333 0.000 0.000) 0.333 2.267 ( -2.135 0.000 0.000) 2.135 2.289 ( 1.201 0.000 0.000) 1.201 2.309 ( -0.889 0.000 0.000) 0.889 2.344 ( 0.858 0.000 0.000) 0.858 2.354 ( 0.628 0.000 0.000) 0.628 2.371 ( -2.788 0.000 0.000) 2.788 2.373 ( 4.669 0.000 0.000) 4.669 2.410 ( -2.297 0.000 0.000) 2.297 2.424 ( -0.993 0.000 0.000) 0.993 2.443 ( -1.238 0.000 0.000) 1.238 2.471 ( -0.008 0.000 0.000) 0.008 2.475 ( -2.656 0.000 0.000) 2.656 2.512 ( -1.164 0.000 0.000) 1.164 2.542 ( 2.728 0.000 0.000) 2.728 2.554 ( -0.307 0.000 0.000) 0.307 2.560 ( 1.033 0.000 0.000) 1.033 2.606 ( 0.730 0.000 0.000) 0.730 2.609 ( 0.199 0.000 0.000) 0.199 2.646 ( -4.261 0.000 0.000) 4.261 2.702 ( -2.628 0.000 0.000) 2.628 2.711 ( 3.219 0.000 0.000) 3.219 2.753 ( -1.300 0.000 0.000) 1.300 2.787 ( -7.763 0.000 0.000) 7.763 2.828 ( -0.282 0.000 0.000) 0.282 2.847 ( 1.042 0.000 0.000) 1.042 2.897 ( -0.297 0.000 0.000) 0.297 2.904 ( -3.453 0.000 0.000) 3.453 2.964 ( -1.383 0.000 0.000) 1.383 2.966 ( -0.258 0.000 0.000) 0.258 2.971 ( 0.756 0.000 0.000) 0.756 2.982 ( 1.153 0.000 0.000) 1.153 3.001 ( 0.717 0.000 0.000) 0.717 3.008 ( 1.860 0.000 0.000) 1.860 3.066 ( 1.468 0.000 0.000) 1.468 3.074 ( 0.903 0.000 0.000) 0.903 3.076 ( 1.337 0.000 0.000) 1.337 3.104 ( 4.068 0.000 0.000) 4.068 3.152 ( 4.011 0.000 0.000) 4.011 3.201 ( 0.511 0.000 0.000) 0.511 3.212 ( -2.850 0.000 0.000) 2.850 3.224 ( 1.932 0.000 0.000) 1.932 3.249 ( 0.066 0.000 0.000) 0.066 3.298 ( -2.772 0.000 0.000) 2.772 3.322 ( -1.881 0.000 0.000) 1.881 3.331 ( 1.423 0.000 0.000) 1.423 3.356 ( -2.266 0.000 0.000) 2.266 3.404 ( -1.829 0.000 0.000) 1.829 3.422 ( -0.302 0.000 0.000) 0.302 3.440 ( 0.813 0.000 0.000) 0.813 3.445 ( -0.356 0.000 0.000) 0.356 3.481 ( -0.286 0.000 0.000) 0.286 3.486 ( -2.039 0.000 0.000) 2.039 3.503 ( -0.397 0.000 0.000) 0.397 3.529 ( -1.778 0.000 0.000) 1.778 3.551 ( -2.247 0.000 0.000) 2.247 3.597 ( 2.261 0.000 0.000) 2.261 3.657 ( 2.835 0.000 0.000) 2.835 3.755 ( -3.283 0.000 0.000) 3.283 3.946 ( -1.521 0.000 0.000) 1.521 3.948 ( -0.197 0.000 0.000) 0.197 4.943 ( 3.312 0.000 0.000) 3.312 4.944 ( 1.745 0.000 0.000) 1.745 4.980 ( 4.456 0.000 0.000) 4.456 4.982 ( 0.753 0.000 0.000) 0.753 5.065 ( 2.540 0.000 0.000) 2.540 5.109 ( -0.082 0.000 0.000) 0.082 5.136 ( 0.296 0.000 0.000) 0.296 5.157 ( -5.082 0.000 0.000) 5.082 5.166 ( -7.473 0.000 0.000) 7.473 5.226 ( -3.814 0.000 0.000) 3.814 5.237 ( -3.049 0.000 0.000) 3.049 5.242 ( -2.326 0.000 0.000) 2.326 5.255 ( -4.880 0.000 0.000) 4.880 5.259 ( 1.736 0.000 0.000) 1.736 5.409 ( -7.551 0.000 0.000) 7.551 5.692 ( -3.200 0.000 0.000) 3.200 5.993 ( 0.163 0.000 0.000) 0.163 6.033 ( 1.832 0.000 0.000) 1.832 6.038 ( 0.604 0.000 0.000) 0.604 6.104 ( 2.496 0.000 0.000) 2.496 6.185 ( 4.516 0.000 0.000) 4.516 6.294 ( 3.389 0.000 0.000) 3.389 6.321 ( 3.612 0.000 0.000) 3.612 6.549 ( 0.210 0.000 0.000) 0.210 6.842 ( 4.022 0.000 0.000) 4.022 6.921 ( 4.447 0.000 0.000) 4.447 6.975 ( -3.327 0.000 0.000) 3.327 7.269 ( 6.943 0.000 0.000) 6.943 7.295 ( 3.885 0.000 0.000) 3.885 7.313 ( 9.093 0.000 0.000) 9.093 7.449 ( 1.142 0.000 0.000) 1.142 7.492 ( -4.608 0.000 0.000) 4.608 7.527 ( -6.837 0.000 0.000) 6.837 7.584 ( 4.106 0.000 0.000) 4.106 7.638 ( 4.216 0.000 0.000) 4.216 7.691 ( 0.555 0.000 0.000) 0.555 7.760 ( 2.753 0.000 0.000) 2.753 7.978 ( 13.494 0.000 0.000) 13.494 8.371 ( 3.297 0.000 0.000) 3.297 8.392 ( -5.059 0.000 0.000) 5.059 8.424 ( -2.478 0.000 0.000) 2.478 8.579 ( -10.276 0.000 0.000) 10.276 8.600 ( -4.457 0.000 0.000) 4.457 8.753 ( -11.793 0.000 0.000) 11.793 8.805 ( -2.002 0.000 0.000) 2.002 8.831 ( -4.379 0.000 0.000) 4.379 8.941 ( -1.783 0.000 0.000) 1.783 9.073 ( -6.381 0.000 0.000) 6.381 11.118 ( 4.061 0.000 0.000) 4.061 11.266 ( -1.716 0.000 0.000) 1.716 11.326 ( -3.210 0.000 0.000) 3.210 11.331 ( 0.918 0.000 0.000) 0.918 11.414 ( 2.678 0.000 0.000) 2.678 11.477 ( 3.685 0.000 0.000) 3.685 11.492 ( 2.817 0.000 0.000) 2.817 11.529 ( 1.757 0.000 0.000) 1.757 11.539 ( 0.713 0.000 0.000) 0.713 11.766 ( -0.086 0.000 0.000) 0.086 11.871 ( 15.973 0.000 0.000) 15.973 11.967 ( 15.144 0.000 0.000) 15.144 12.067 ( 11.187 0.000 0.000) 11.187 12.262 ( 2.771 0.000 0.000) 2.771 12.314 ( -7.351 0.000 0.000) 7.351 13.323 ( -5.317 0.000 0.000) 5.317 13.430 ( 1.649 0.000 0.000) 1.649 13.544 ( 2.090 0.000 0.000) 2.090 13.620 ( -0.498 0.000 0.000) 0.498 13.877 ( -5.957 0.000 0.000) 5.957 13.972 ( -4.816 0.000 0.000) 4.816 13.997 ( -1.508 0.000 0.000) 1.508 14.034 ( -6.468 0.000 0.000) 6.468 14.067 ( -5.308 0.000 0.000) 5.308 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 14.056 0.000 0.000) 14.056 0.624 ( 13.659 0.000 0.000) 13.659 0.856 ( 7.927 0.000 0.000) 7.927 0.910 ( 4.881 0.000 0.000) 4.881 0.935 ( 6.265 0.000 0.000) 6.265 0.993 ( 5.241 0.000 0.000) 5.241 1.071 ( 5.493 0.000 0.000) 5.493 1.110 ( -1.792 0.000 0.000) 1.792 1.187 ( 2.624 0.000 0.000) 2.624 1.193 ( 14.763 0.000 0.000) 14.763 1.205 ( -0.008 0.000 0.000) 0.008 1.228 ( -2.694 0.000 0.000) 2.694 1.289 ( 2.120 0.000 0.000) 2.120 1.340 ( 3.234 0.000 0.000) 3.234 1.362 ( 0.870 0.000 0.000) 0.870 1.364 ( 6.630 0.000 0.000) 6.630 1.378 ( 1.054 0.000 0.000) 1.054 1.417 ( -2.860 0.000 0.000) 2.860 1.421 ( 3.554 0.000 0.000) 3.554 1.454 ( -1.093 0.000 0.000) 1.093 1.469 ( 2.908 0.000 0.000) 2.908 1.484 ( -1.108 0.000 0.000) 1.108 1.507 ( -2.314 0.000 0.000) 2.314 1.523 ( 0.569 0.000 0.000) 0.569 1.559 ( -0.811 0.000 0.000) 0.811 1.582 ( 2.773 0.000 0.000) 2.773 1.586 ( 4.569 0.000 0.000) 4.569 1.603 ( 2.301 0.000 0.000) 2.301 1.628 ( 1.021 0.000 0.000) 1.021 1.649 ( -4.335 0.000 0.000) 4.335 1.651 ( -0.245 0.000 0.000) 0.245 1.653 ( -1.364 0.000 0.000) 1.364 1.681 ( -0.748 0.000 0.000) 0.748 1.721 ( -1.354 0.000 0.000) 1.354 1.724 ( -1.531 0.000 0.000) 1.531 1.768 ( -1.170 0.000 0.000) 1.170 1.792 ( -0.647 0.000 0.000) 0.647 1.847 ( 1.824 0.000 0.000) 1.824 1.873 ( -2.534 0.000 0.000) 2.534 1.890 ( -2.063 0.000 0.000) 2.063 1.920 ( -0.360 0.000 0.000) 0.360 1.933 ( -1.584 0.000 0.000) 1.584 1.940 ( -6.469 0.000 0.000) 6.469 1.950 ( -1.399 0.000 0.000) 1.399 1.984 ( -4.758 0.000 0.000) 4.758 2.001 ( -5.179 0.000 0.000) 5.179 2.009 ( -2.317 0.000 0.000) 2.317 2.017 ( -2.641 0.000 0.000) 2.641 2.025 ( 1.643 0.000 0.000) 1.643 2.052 ( 1.065 0.000 0.000) 1.065 2.065 ( -1.483 0.000 0.000) 1.483 2.104 ( 1.952 0.000 0.000) 1.952 2.115 ( -0.914 0.000 0.000) 0.914 2.117 ( 0.351 0.000 0.000) 0.351 2.149 ( -2.290 0.000 0.000) 2.290 2.160 ( -1.424 0.000 0.000) 1.424 2.173 ( -0.216 0.000 0.000) 0.216 2.191 ( -0.400 0.000 0.000) 0.400 2.225 ( 5.697 0.000 0.000) 5.697 2.248 ( 0.817 0.000 0.000) 0.817 2.255 ( 2.016 0.000 0.000) 2.016 2.257 ( -4.326 0.000 0.000) 4.326 2.312 ( -0.496 0.000 0.000) 0.496 2.329 ( -1.769 0.000 0.000) 1.769 2.351 ( 0.348 0.000 0.000) 0.348 2.359 ( 1.572 0.000 0.000) 1.572 2.365 ( -0.807 0.000 0.000) 0.807 2.412 ( 0.391 0.000 0.000) 0.391 2.451 ( -0.341 0.000 0.000) 0.341 2.451 ( 1.226 0.000 0.000) 1.226 2.458 ( 0.989 0.000 0.000) 0.989 2.491 ( 1.042 0.000 0.000) 1.042 2.497 ( 0.807 0.000 0.000) 0.807 2.519 ( -2.529 0.000 0.000) 2.529 2.568 ( 0.003 0.000 0.000) 0.003 2.572 ( -6.602 0.000 0.000) 6.602 2.598 ( 2.935 0.000 0.000) 2.935 2.603 ( -4.171 0.000 0.000) 4.171 2.605 ( -1.507 0.000 0.000) 1.507 2.617 ( -0.849 0.000 0.000) 0.849 2.656 ( 6.073 0.000 0.000) 6.073 2.742 ( -0.601 0.000 0.000) 0.601 2.764 ( -4.283 0.000 0.000) 4.283 2.791 ( 0.888 0.000 0.000) 0.888 2.851 ( -1.082 0.000 0.000) 1.082 2.853 ( -1.569 0.000 0.000) 1.569 2.908 ( 0.451 0.000 0.000) 0.451 2.936 ( -2.650 0.000 0.000) 2.650 2.946 ( 0.243 0.000 0.000) 0.243 2.964 ( -1.785 0.000 0.000) 1.785 2.995 ( -2.488 0.000 0.000) 2.488 3.016 ( 3.210 0.000 0.000) 3.210 3.037 ( -2.394 0.000 0.000) 2.394 3.064 ( 3.865 0.000 0.000) 3.865 3.083 ( -1.703 0.000 0.000) 1.703 3.117 ( -3.668 0.000 0.000) 3.668 3.129 ( 2.094 0.000 0.000) 2.094 3.206 ( 2.598 0.000 0.000) 2.598 3.209 ( 0.086 0.000 0.000) 0.086 3.229 ( -1.280 0.000 0.000) 1.280 3.250 ( -1.200 0.000 0.000) 1.200 3.258 ( -1.129 0.000 0.000) 1.129 3.280 ( 3.116 0.000 0.000) 3.116 3.292 ( 3.020 0.000 0.000) 3.020 3.304 ( -3.271 0.000 0.000) 3.271 3.328 ( 0.258 0.000 0.000) 0.258 3.335 ( -1.465 0.000 0.000) 1.465 3.425 ( 0.571 0.000 0.000) 0.571 3.442 ( 0.258 0.000 0.000) 0.258 3.456 ( 0.670 0.000 0.000) 0.670 3.460 ( -0.380 0.000 0.000) 0.380 3.489 ( -1.051 0.000 0.000) 1.051 3.491 ( 0.572 0.000 0.000) 0.572 3.494 ( -2.732 0.000 0.000) 2.732 3.516 ( -0.187 0.000 0.000) 0.187 3.598 ( -3.316 0.000 0.000) 3.316 3.720 ( 3.235 0.000 0.000) 3.235 3.733 ( 2.400 0.000 0.000) 2.400 3.907 ( -2.119 0.000 0.000) 2.119 3.931 ( -1.534 0.000 0.000) 1.534 4.916 ( -4.407 0.000 0.000) 4.407 4.927 ( -5.252 0.000 0.000) 5.252 4.949 ( -4.758 0.000 0.000) 4.758 4.966 ( -7.606 0.000 0.000) 7.606 5.053 ( -4.811 0.000 0.000) 4.811 5.074 ( -6.076 0.000 0.000) 6.076 5.090 ( -4.684 0.000 0.000) 4.684 5.092 ( -5.611 0.000 0.000) 5.611 5.095 ( 1.363 0.000 0.000) 1.363 5.112 ( 0.271 0.000 0.000) 0.271 5.121 ( 3.758 0.000 0.000) 3.758 5.243 ( 1.286 0.000 0.000) 1.286 5.265 ( -2.259 0.000 0.000) 2.259 5.313 ( 2.129 0.000 0.000) 2.129 5.338 ( 6.533 0.000 0.000) 6.533 5.575 ( -5.215 0.000 0.000) 5.215 6.032 ( 3.965 0.000 0.000) 3.965 6.069 ( 2.663 0.000 0.000) 2.663 6.149 ( 6.215 0.000 0.000) 6.215 6.169 ( 3.163 0.000 0.000) 3.163 6.303 ( 6.107 0.000 0.000) 6.107 6.405 ( 6.361 0.000 0.000) 6.361 6.409 ( 4.011 0.000 0.000) 4.011 6.559 ( 0.400 0.000 0.000) 0.400 6.925 ( 3.383 0.000 0.000) 3.383 6.944 ( 0.186 0.000 0.000) 0.186 7.029 ( 5.503 0.000 0.000) 5.503 7.329 ( -0.610 0.000 0.000) 0.610 7.373 ( -1.816 0.000 0.000) 1.816 7.406 ( -4.903 0.000 0.000) 4.903 7.455 ( 5.306 0.000 0.000) 5.306 7.469 ( 5.357 0.000 0.000) 5.357 7.517 ( 4.272 0.000 0.000) 4.272 7.627 ( -2.156 0.000 0.000) 2.156 7.693 ( 5.635 0.000 0.000) 5.635 7.775 ( 3.507 0.000 0.000) 3.507 7.866 ( 7.056 0.000 0.000) 7.056 8.233 ( 9.181 0.000 0.000) 9.181 8.247 ( -8.033 0.000 0.000) 8.033 8.351 ( -3.305 0.000 0.000) 3.305 8.371 ( -8.314 0.000 0.000) 8.314 8.424 ( 0.570 0.000 0.000) 0.570 8.484 ( -6.345 0.000 0.000) 6.345 8.495 ( -10.314 0.000 0.000) 10.314 8.738 ( -3.635 0.000 0.000) 3.635 8.751 ( -2.566 0.000 0.000) 2.566 8.853 ( -5.633 0.000 0.000) 5.633 8.884 ( -10.151 0.000 0.000) 10.151 11.251 ( 7.567 0.000 0.000) 7.567 11.280 ( 2.863 0.000 0.000) 2.863 11.312 ( 1.145 0.000 0.000) 1.145 11.342 ( 1.177 0.000 0.000) 1.177 11.421 ( -1.912 0.000 0.000) 1.912 11.519 ( -2.053 0.000 0.000) 2.053 11.558 ( 2.567 0.000 0.000) 2.567 11.612 ( 5.164 0.000 0.000) 5.164 11.620 ( 8.118 0.000 0.000) 8.118 11.835 ( 5.201 0.000 0.000) 5.201 11.985 ( -1.555 0.000 0.000) 1.555 12.109 ( -11.305 0.000 0.000) 11.305 12.315 ( 11.870 0.000 0.000) 11.870 12.321 ( 17.369 0.000 0.000) 17.369 12.470 ( 12.425 0.000 0.000) 12.425 13.168 ( -9.139 0.000 0.000) 9.139 13.478 ( 3.001 0.000 0.000) 3.001 13.590 ( 0.742 0.000 0.000) 0.742 13.621 ( 2.258 0.000 0.000) 2.258 13.745 ( -6.110 0.000 0.000) 6.110 13.855 ( -5.388 0.000 0.000) 5.388 13.871 ( -8.535 0.000 0.000) 8.535 13.929 ( -4.631 0.000 0.000) 4.631 13.938 ( -6.294 0.000 0.000) 6.294 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 11.724 0.000 0.000) 11.724 0.888 ( 11.423 0.000 0.000) 11.423 0.966 ( 0.815 0.000 0.000) 0.815 0.999 ( 4.855 0.000 0.000) 4.855 1.046 ( -0.437 0.000 0.000) 0.437 1.048 ( -0.875 0.000 0.000) 0.875 1.054 ( 3.257 0.000 0.000) 3.257 1.098 ( -5.443 0.000 0.000) 5.443 1.108 ( -7.606 0.000 0.000) 7.606 1.119 ( -1.691 0.000 0.000) 1.691 1.119 ( -0.200 0.000 0.000) 0.200 1.169 ( -9.836 0.000 0.000) 9.836 1.375 ( 0.022 0.000 0.000) 0.022 1.376 ( 0.566 0.000 0.000) 0.566 1.381 ( 1.793 0.000 0.000) 1.793 1.409 ( -3.230 0.000 0.000) 3.230 1.421 ( 1.304 0.000 0.000) 1.304 1.470 ( 0.904 0.000 0.000) 0.904 1.485 ( 3.419 0.000 0.000) 3.419 1.505 ( 0.861 0.000 0.000) 0.861 1.528 ( 5.806 0.000 0.000) 5.806 1.534 ( 1.858 0.000 0.000) 1.858 1.535 ( 0.405 0.000 0.000) 0.405 1.564 ( 4.843 0.000 0.000) 4.843 1.575 ( 1.570 0.000 0.000) 1.570 1.613 ( -1.405 0.000 0.000) 1.405 1.646 ( 4.574 0.000 0.000) 4.574 1.651 ( -0.311 0.000 0.000) 0.311 1.653 ( 0.845 0.000 0.000) 0.845 1.657 ( 2.384 0.000 0.000) 2.384 1.660 ( 2.756 0.000 0.000) 2.756 1.672 ( 2.726 0.000 0.000) 2.726 1.727 ( 2.037 0.000 0.000) 2.037 1.736 ( 2.129 0.000 0.000) 2.129 1.782 ( 9.994 0.000 0.000) 9.994 1.791 ( -1.035 0.000 0.000) 1.035 1.791 ( 0.298 0.000 0.000) 0.298 1.810 ( -3.423 0.000 0.000) 3.423 1.819 ( -5.201 0.000 0.000) 5.201 1.835 ( 4.129 0.000 0.000) 4.129 1.849 ( -1.977 0.000 0.000) 1.977 1.877 ( -5.514 0.000 0.000) 5.514 1.885 ( -2.456 0.000 0.000) 2.456 1.892 ( -3.419 0.000 0.000) 3.419 1.915 ( -0.441 0.000 0.000) 0.441 1.945 ( -4.137 0.000 0.000) 4.137 1.952 ( 2.649 0.000 0.000) 2.649 1.960 ( -1.475 0.000 0.000) 1.475 2.003 ( -4.560 0.000 0.000) 4.560 2.050 ( 0.358 0.000 0.000) 0.358 2.062 ( -6.292 0.000 0.000) 6.292 2.078 ( -1.279 0.000 0.000) 1.279 2.087 ( -0.355 0.000 0.000) 0.355 2.099 ( -0.717 0.000 0.000) 0.717 2.126 ( 0.432 0.000 0.000) 0.432 2.132 ( -2.607 0.000 0.000) 2.607 2.141 ( -1.481 0.000 0.000) 1.481 2.150 ( -1.682 0.000 0.000) 1.682 2.195 ( 1.647 0.000 0.000) 1.647 2.250 ( -3.545 0.000 0.000) 3.545 2.280 ( 0.343 0.000 0.000) 0.343 2.283 ( -0.307 0.000 0.000) 0.307 2.286 ( 0.334 0.000 0.000) 0.334 2.302 ( -0.826 0.000 0.000) 0.826 2.403 ( 1.891 0.000 0.000) 1.891 2.409 ( 1.932 0.000 0.000) 1.932 2.417 ( 2.851 0.000 0.000) 2.851 2.430 ( 0.475 0.000 0.000) 0.475 2.433 ( 3.257 0.000 0.000) 3.257 2.446 ( 0.643 0.000 0.000) 0.643 2.458 ( 0.158 0.000 0.000) 0.158 2.460 ( -0.952 0.000 0.000) 0.952 2.499 ( -0.381 0.000 0.000) 0.381 2.544 ( 2.100 0.000 0.000) 2.100 2.553 ( -4.289 0.000 0.000) 4.289 2.571 ( 3.438 0.000 0.000) 3.438 2.572 ( 0.370 0.000 0.000) 0.370 2.584 ( -0.392 0.000 0.000) 0.392 2.596 ( 0.199 0.000 0.000) 0.199 2.628 ( -3.550 0.000 0.000) 3.550 2.705 ( 1.492 0.000 0.000) 1.492 2.734 ( -0.429 0.000 0.000) 0.429 2.769 ( 3.052 0.000 0.000) 3.052 2.794 ( -0.286 0.000 0.000) 0.286 2.827 ( 0.012 0.000 0.000) 0.012 2.849 ( 2.100 0.000 0.000) 2.100 2.872 ( -2.249 0.000 0.000) 2.249 2.878 ( -3.845 0.000 0.000) 3.845 2.921 ( -1.790 0.000 0.000) 1.790 2.956 ( 1.046 0.000 0.000) 1.046 2.973 ( -3.930 0.000 0.000) 3.930 3.006 ( 4.645 0.000 0.000) 4.645 3.014 ( -3.780 0.000 0.000) 3.780 3.018 ( -1.291 0.000 0.000) 1.291 3.076 ( -0.585 0.000 0.000) 0.585 3.093 ( -7.063 0.000 0.000) 7.063 3.139 ( 2.729 0.000 0.000) 2.729 3.166 ( 1.243 0.000 0.000) 1.243 3.190 ( -2.140 0.000 0.000) 2.140 3.190 ( -1.856 0.000 0.000) 1.856 3.259 ( 0.513 0.000 0.000) 0.513 3.261 ( 0.383 0.000 0.000) 0.383 3.300 ( 2.424 0.000 0.000) 2.424 3.326 ( 0.672 0.000 0.000) 0.672 3.364 ( 2.469 0.000 0.000) 2.469 3.371 ( 3.175 0.000 0.000) 3.175 3.375 ( 2.457 0.000 0.000) 2.457 3.414 ( -2.022 0.000 0.000) 2.022 3.451 ( 0.776 0.000 0.000) 0.776 3.459 ( -0.279 0.000 0.000) 0.279 3.464 ( -0.788 0.000 0.000) 0.788 3.467 ( 0.916 0.000 0.000) 0.916 3.472 ( 0.848 0.000 0.000) 0.848 3.487 ( -0.953 0.000 0.000) 0.953 3.500 ( -1.441 0.000 0.000) 1.441 3.509 ( -4.162 0.000 0.000) 4.162 3.791 ( 3.382 0.000 0.000) 3.382 3.808 ( 3.918 0.000 0.000) 3.918 3.856 ( -2.769 0.000 0.000) 2.769 3.883 ( -3.010 0.000 0.000) 3.010 4.830 ( -2.486 0.000 0.000) 2.486 4.837 ( -2.328 0.000 0.000) 2.328 4.839 ( -3.551 0.000 0.000) 3.551 4.847 ( -3.255 0.000 0.000) 3.255 4.951 ( -3.185 0.000 0.000) 3.185 4.953 ( -3.445 0.000 0.000) 3.445 4.980 ( -3.190 0.000 0.000) 3.190 4.983 ( -3.515 0.000 0.000) 3.515 5.141 ( 1.413 0.000 0.000) 1.413 5.143 ( 1.036 0.000 0.000) 1.036 5.208 ( 2.785 0.000 0.000) 2.785 5.234 ( -0.156 0.000 0.000) 0.156 5.312 ( 2.223 0.000 0.000) 2.223 5.336 ( -0.010 0.000 0.000) 0.010 5.448 ( 3.561 0.000 0.000) 3.561 5.502 ( -2.292 0.000 0.000) 2.292 6.146 ( 5.838 0.000 0.000) 5.838 6.147 ( 4.169 0.000 0.000) 4.169 6.204 ( -0.494 0.000 0.000) 0.494 6.221 ( -0.237 0.000 0.000) 0.237 6.415 ( 4.244 0.000 0.000) 4.244 6.460 ( 0.313 0.000 0.000) 0.313 6.515 ( 3.513 0.000 0.000) 3.513 6.555 ( -0.787 0.000 0.000) 0.787 6.966 ( 1.268 0.000 0.000) 1.268 6.973 ( 0.985 0.000 0.000) 0.985 7.150 ( 6.042 0.000 0.000) 6.042 7.271 ( -4.882 0.000 0.000) 4.882 7.323 ( -1.509 0.000 0.000) 1.509 7.329 ( -2.147 0.000 0.000) 2.147 7.545 ( 2.355 0.000 0.000) 2.355 7.564 ( 3.414 0.000 0.000) 3.414 7.584 ( 1.488 0.000 0.000) 1.488 7.585 ( -1.792 0.000 0.000) 1.792 7.792 ( 3.295 0.000 0.000) 3.295 7.820 ( 0.616 0.000 0.000) 0.616 7.996 ( 4.737 0.000 0.000) 4.737 8.094 ( -5.825 0.000 0.000) 5.825 8.273 ( -0.287 0.000 0.000) 0.287 8.276 ( -1.636 0.000 0.000) 1.636 8.290 ( -2.340 0.000 0.000) 2.340 8.347 ( -6.070 0.000 0.000) 6.070 8.422 ( 0.387 0.000 0.000) 0.387 8.433 ( 0.905 0.000 0.000) 0.905 8.691 ( -1.038 0.000 0.000) 1.038 8.714 ( -4.572 0.000 0.000) 4.572 8.718 ( -0.295 0.000 0.000) 0.295 8.750 ( -3.479 0.000 0.000) 3.479 11.329 ( 1.483 0.000 0.000) 1.483 11.355 ( 2.569 0.000 0.000) 2.569 11.364 ( 3.692 0.000 0.000) 3.692 11.370 ( -2.448 0.000 0.000) 2.448 11.471 ( -1.107 0.000 0.000) 1.107 11.484 ( 10.327 0.000 0.000) 10.327 11.535 ( -4.388 0.000 0.000) 4.388 11.658 ( -3.364 0.000 0.000) 3.364 11.778 ( 6.032 0.000 0.000) 6.032 11.894 ( -7.423 0.000 0.000) 7.423 11.932 ( 3.202 0.000 0.000) 3.202 11.961 ( -0.297 0.000 0.000) 0.297 12.536 ( 8.357 0.000 0.000) 8.357 12.622 ( 1.176 0.000 0.000) 1.176 12.664 ( 15.016 0.000 0.000) 15.016 12.946 ( -11.965 0.000 0.000) 11.965 13.561 ( 5.068 0.000 0.000) 5.068 13.593 ( 0.708 0.000 0.000) 0.708 13.638 ( -3.725 0.000 0.000) 3.725 13.696 ( -7.715 0.000 0.000) 7.715 13.705 ( 4.918 0.000 0.000) 4.918 13.784 ( -0.713 0.000 0.000) 0.713 13.818 ( -5.640 0.000 0.000) 5.640 13.825 ( -4.110 0.000 0.000) 4.110 ======================= Grid point 7 (5/24) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 0.000 12.673 0.000) 12.673 0.322 ( 0.000 15.679 0.000) 15.679 0.514 ( 0.000 23.100 0.000) 23.100 0.643 ( 0.000 3.972 0.000) 3.972 0.732 ( 0.000 7.938 0.000) 7.938 0.768 ( 0.000 -3.840 0.000) 3.840 0.804 ( 0.000 3.022 0.000) 3.022 0.875 ( 0.000 5.127 0.000) 5.127 0.979 ( 0.000 -11.852 0.000) 11.852 1.055 ( 0.000 -0.721 0.000) 0.721 1.106 ( 0.000 -7.973 0.000) 7.973 1.108 ( 0.000 -6.743 0.000) 6.743 1.121 ( 0.000 0.126 0.000) 0.126 1.185 ( 0.000 6.185 0.000) 6.185 1.241 ( 0.000 4.369 0.000) 4.369 1.274 ( 0.000 -6.955 0.000) 6.955 1.288 ( 0.000 -5.193 0.000) 5.193 1.391 ( 0.000 -4.996 0.000) 4.996 1.454 ( 0.000 -5.852 0.000) 5.852 1.466 ( 0.000 -4.932 0.000) 4.932 1.482 ( 0.000 2.441 0.000) 2.441 1.539 ( 0.000 0.531 0.000) 0.531 1.541 ( 0.000 -3.088 0.000) 3.088 1.565 ( 0.000 5.538 0.000) 5.538 1.574 ( 0.000 -0.627 0.000) 0.627 1.593 ( 0.000 -1.206 0.000) 1.206 1.614 ( 0.000 3.536 0.000) 3.536 1.626 ( 0.000 -3.316 0.000) 3.316 1.663 ( 0.000 -2.147 0.000) 2.147 1.664 ( 0.000 0.450 0.000) 0.450 1.708 ( 0.000 1.611 0.000) 1.611 1.716 ( 0.000 -2.780 0.000) 2.780 1.747 ( 0.000 3.022 0.000) 3.022 1.785 ( 0.000 -0.602 0.000) 0.602 1.798 ( 0.000 1.379 0.000) 1.379 1.798 ( 0.000 1.624 0.000) 1.624 1.859 ( 0.000 4.519 0.000) 4.519 1.871 ( 0.000 -0.021 0.000) 0.021 1.872 ( 0.000 -1.742 0.000) 1.742 1.879 ( 0.000 2.226 0.000) 2.226 1.921 ( 0.000 -3.995 0.000) 3.995 1.932 ( 0.000 -2.610 0.000) 2.610 1.959 ( 0.000 -3.195 0.000) 3.195 1.966 ( 0.000 -1.199 0.000) 1.199 1.973 ( 0.000 2.014 0.000) 2.014 1.984 ( 0.000 -2.236 0.000) 2.236 2.020 ( 0.000 1.989 0.000) 1.989 2.065 ( 0.000 -0.034 0.000) 0.034 2.085 ( 0.000 1.221 0.000) 1.221 2.085 ( 0.000 1.167 0.000) 1.167 2.096 ( 0.000 -1.652 0.000) 1.652 2.105 ( 0.000 4.139 0.000) 4.139 2.116 ( 0.000 2.730 0.000) 2.730 2.117 ( 0.000 0.151 0.000) 0.151 2.158 ( 0.000 1.030 0.000) 1.030 2.178 ( 0.000 -1.897 0.000) 1.897 2.213 ( 0.000 1.711 0.000) 1.711 2.215 ( 0.000 -1.939 0.000) 1.939 2.216 ( 0.000 2.261 0.000) 2.261 2.220 ( 0.000 -4.928 0.000) 4.928 2.256 ( 0.000 -5.096 0.000) 5.096 2.273 ( 0.000 -0.732 0.000) 0.732 2.301 ( 0.000 3.198 0.000) 3.198 2.336 ( 0.000 2.078 0.000) 2.078 2.354 ( 0.000 -4.835 0.000) 4.835 2.360 ( 0.000 1.377 0.000) 1.377 2.420 ( 0.000 2.078 0.000) 2.078 2.439 ( 0.000 -0.841 0.000) 0.841 2.460 ( 0.000 0.770 0.000) 0.770 2.468 ( 0.000 2.455 0.000) 2.455 2.482 ( 0.000 1.621 0.000) 1.621 2.533 ( 0.000 -2.711 0.000) 2.711 2.590 ( 0.000 -0.496 0.000) 0.496 2.599 ( 0.000 2.304 0.000) 2.304 2.612 ( 0.000 3.489 0.000) 3.489 2.618 ( 0.000 0.552 0.000) 0.552 2.621 ( 0.000 6.160 0.000) 6.160 2.642 ( 0.000 4.825 0.000) 4.825 2.643 ( 0.000 0.308 0.000) 0.308 2.661 ( 0.000 -0.334 0.000) 0.334 2.714 ( 0.000 4.445 0.000) 4.445 2.751 ( 0.000 1.622 0.000) 1.622 2.850 ( 0.000 0.925 0.000) 0.925 2.879 ( 0.000 -3.354 0.000) 3.354 2.900 ( 0.000 2.412 0.000) 2.412 2.918 ( 0.000 1.169 0.000) 1.169 2.921 ( 0.000 -2.917 0.000) 2.917 2.922 ( 0.000 -1.605 0.000) 1.605 2.937 ( 0.000 -1.141 0.000) 1.141 2.940 ( 0.000 -1.576 0.000) 1.576 2.978 ( 0.000 0.513 0.000) 0.513 2.988 ( 0.000 -0.444 0.000) 0.444 2.995 ( 0.000 -6.060 0.000) 6.060 3.020 ( 0.000 -1.593 0.000) 1.593 3.028 ( 0.000 2.201 0.000) 2.201 3.057 ( 0.000 4.459 0.000) 4.459 3.067 ( 0.000 -4.480 0.000) 4.480 3.083 ( 0.000 1.723 0.000) 1.723 3.182 ( 0.000 -3.025 0.000) 3.025 3.192 ( 0.000 -1.289 0.000) 1.289 3.207 ( 0.000 0.112 0.000) 0.112 3.288 ( 0.000 -7.724 0.000) 7.724 3.291 ( 0.000 1.551 0.000) 1.551 3.296 ( 0.000 -6.092 0.000) 6.092 3.302 ( 0.000 -3.149 0.000) 3.149 3.319 ( 0.000 3.251 0.000) 3.251 3.363 ( 0.000 2.901 0.000) 2.901 3.371 ( 0.000 -1.981 0.000) 1.981 3.431 ( 0.000 0.367 0.000) 0.367 3.474 ( 0.000 -0.478 0.000) 0.478 3.485 ( 0.000 -0.397 0.000) 0.397 3.513 ( 0.000 0.564 0.000) 0.564 3.544 ( 0.000 -2.204 0.000) 2.204 3.555 ( 0.000 -1.448 0.000) 1.448 3.564 ( 0.000 -2.671 0.000) 2.671 3.565 ( 0.000 -1.446 0.000) 1.446 3.746 ( 0.000 7.615 0.000) 7.615 3.877 ( 0.000 3.901 0.000) 3.901 3.934 ( 0.000 -1.520 0.000) 1.520 3.959 ( 0.000 -0.331 0.000) 0.331 4.945 ( 0.000 1.485 0.000) 1.485 4.956 ( 0.000 3.489 0.000) 3.489 4.968 ( 0.000 0.504 0.000) 0.504 5.013 ( 0.000 0.573 0.000) 0.573 5.049 ( 0.000 2.451 0.000) 2.451 5.056 ( 0.000 -0.415 0.000) 0.415 5.077 ( 0.000 -1.266 0.000) 1.266 5.182 ( 0.000 -2.801 0.000) 2.801 5.255 ( 0.000 -0.672 0.000) 0.672 5.264 ( 0.000 0.371 0.000) 0.371 5.279 ( 0.000 0.915 0.000) 0.915 5.286 ( 0.000 -0.021 0.000) 0.021 5.306 ( 0.000 -2.850 0.000) 2.850 5.440 ( 0.000 -3.637 0.000) 3.637 5.512 ( 0.000 4.890 0.000) 4.890 5.671 ( 0.000 -2.043 0.000) 2.043 5.946 ( 0.000 0.966 0.000) 0.966 6.021 ( 0.000 2.427 0.000) 2.427 6.040 ( 0.000 -2.855 0.000) 2.855 6.052 ( 0.000 1.764 0.000) 1.764 6.133 ( 0.000 1.051 0.000) 1.051 6.178 ( 0.000 -0.507 0.000) 0.507 6.203 ( 0.000 -5.185 0.000) 5.185 6.212 ( 0.000 -4.901 0.000) 4.901 6.791 ( 0.000 0.399 0.000) 0.399 6.852 ( 0.000 -1.461 0.000) 1.461 7.136 ( 0.000 6.264 0.000) 6.264 7.168 ( 0.000 2.845 0.000) 2.845 7.251 ( 0.000 5.521 0.000) 5.521 7.332 ( 0.000 -2.186 0.000) 2.186 7.408 ( 0.000 -3.557 0.000) 3.557 7.513 ( 0.000 -4.941 0.000) 4.941 7.563 ( 0.000 2.310 0.000) 2.310 7.589 ( 0.000 2.854 0.000) 2.854 7.689 ( 0.000 -1.272 0.000) 1.272 7.702 ( 0.000 -2.953 0.000) 2.953 7.873 ( 0.000 11.181 0.000) 11.181 7.882 ( 0.000 3.936 0.000) 3.936 8.094 ( 0.000 -3.965 0.000) 3.965 8.266 ( 0.000 -5.250 0.000) 5.250 8.503 ( 0.000 4.354 0.000) 4.354 8.684 ( 0.000 -2.808 0.000) 2.808 8.709 ( 0.000 5.192 0.000) 5.192 8.832 ( 0.000 0.251 0.000) 0.251 8.927 ( 0.000 2.652 0.000) 2.652 8.940 ( 0.000 3.980 0.000) 3.980 8.951 ( 0.000 0.927 0.000) 0.927 9.344 ( 0.000 -11.885 0.000) 11.885 11.150 ( 0.000 5.672 0.000) 5.672 11.294 ( 0.000 -1.590 0.000) 1.590 11.347 ( 0.000 -2.405 0.000) 2.405 11.356 ( 0.000 1.385 0.000) 1.385 11.447 ( 0.000 5.940 0.000) 5.940 11.449 ( 0.000 -2.225 0.000) 2.225 11.474 ( 0.000 3.853 0.000) 3.853 11.489 ( 0.000 -4.052 0.000) 4.052 11.533 ( 0.000 0.148 0.000) 0.148 11.543 ( 0.000 0.372 0.000) 0.372 11.717 ( 0.000 -5.274 0.000) 5.274 11.746 ( 0.000 14.220 0.000) 14.220 11.789 ( 0.000 -7.259 0.000) 7.259 12.199 ( 0.000 -5.667 0.000) 5.667 12.561 ( 0.000 9.053 0.000) 9.053 13.080 ( 0.000 -12.664 0.000) 12.664 13.429 ( 0.000 1.539 0.000) 1.539 13.506 ( 0.000 -1.387 0.000) 1.387 13.673 ( 0.000 4.422 0.000) 4.422 13.951 ( 0.000 -6.458 0.000) 6.458 14.009 ( 0.000 2.866 0.000) 2.866 14.011 ( 0.000 1.361 0.000) 1.361 14.120 ( 0.000 1.032 0.000) 1.032 14.183 ( 0.000 -1.630 0.000) 1.630 ======================= Grid point 8 (6/24) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 10.692 8.904 0.000) 13.914 0.466 ( 10.426 10.408 0.000) 14.732 0.728 ( 6.098 2.450 0.000) 6.572 0.749 ( 16.137 10.227 0.000) 19.105 0.800 ( 5.439 -4.910 0.000) 7.327 0.853 ( 4.567 2.427 0.000) 5.172 0.885 ( 9.822 4.883 0.000) 10.968 0.913 ( 5.420 5.925 0.000) 8.031 1.030 ( 4.285 -8.573 0.000) 9.584 1.079 ( 2.700 -5.743 0.000) 6.346 1.140 ( 3.762 3.238 0.000) 4.964 1.153 ( 3.968 -6.601 0.000) 7.702 1.213 ( 7.019 -5.972 0.000) 9.216 1.218 ( 1.558 0.388 0.000) 1.606 1.280 ( 3.375 4.059 0.000) 5.279 1.283 ( 2.504 -2.678 0.000) 3.666 1.298 ( 1.163 -2.070 0.000) 2.374 1.416 ( -3.134 -5.332 0.000) 6.185 1.439 ( 2.019 0.628 0.000) 2.115 1.469 ( -0.078 -0.012 0.000) 0.079 1.478 ( 0.407 -1.902 0.000) 1.945 1.505 ( -1.320 -1.117 0.000) 1.729 1.543 ( -0.259 -0.137 0.000) 0.293 1.559 ( -0.460 -0.445 0.000) 0.640 1.580 ( 1.002 2.844 0.000) 3.015 1.593 ( -1.309 -0.449 0.000) 1.384 1.614 ( -0.139 -1.120 0.000) 1.128 1.624 ( -1.963 2.305 0.000) 3.028 1.641 ( 0.066 1.144 0.000) 1.146 1.663 ( 0.844 2.301 0.000) 2.451 1.690 ( -3.189 -0.369 0.000) 3.210 1.725 ( -3.031 0.090 0.000) 3.032 1.738 ( 1.145 -0.384 0.000) 1.208 1.760 ( -1.119 1.457 0.000) 1.838 1.761 ( -1.985 0.959 0.000) 2.205 1.813 ( -3.151 1.361 0.000) 3.432 1.846 ( 0.806 0.480 0.000) 0.939 1.850 ( 0.529 -3.583 0.000) 3.622 1.887 ( -0.261 -0.632 0.000) 0.684 1.897 ( 1.016 1.635 0.000) 1.925 1.916 ( -1.722 -4.726 0.000) 5.030 1.934 ( -1.945 2.910 0.000) 3.500 1.944 ( -0.941 1.869 0.000) 2.092 1.974 ( -0.375 -1.708 0.000) 1.749 1.991 ( 1.260 -2.510 0.000) 2.809 1.994 ( 0.961 -3.477 0.000) 3.607 2.002 ( 0.407 -0.197 0.000) 0.452 2.030 ( -2.069 1.296 0.000) 2.441 2.072 ( -2.245 2.229 0.000) 3.164 2.075 ( 0.877 1.839 0.000) 2.038 2.082 ( 0.487 0.151 0.000) 0.510 2.106 ( -0.937 0.905 0.000) 1.302 2.108 ( -2.701 -2.262 0.000) 3.523 2.121 ( 0.990 -1.907 0.000) 2.149 2.153 ( -2.017 -0.931 0.000) 2.221 2.154 ( 1.949 0.821 0.000) 2.115 2.186 ( -1.800 1.097 0.000) 2.108 2.188 ( 0.187 0.536 0.000) 0.568 2.205 ( -1.322 -0.017 0.000) 1.322 2.240 ( -0.789 -1.374 0.000) 1.585 2.260 ( 0.582 -0.639 0.000) 0.864 2.290 ( 0.657 -0.564 0.000) 0.866 2.307 ( -2.858 -2.270 0.000) 3.649 2.313 ( 0.074 -1.537 0.000) 1.539 2.368 ( 0.673 -0.178 0.000) 0.696 2.368 ( -1.234 1.228 0.000) 1.741 2.380 ( -0.533 -2.852 0.000) 2.902 2.417 ( -2.567 4.452 0.000) 5.139 2.434 ( -1.260 2.021 0.000) 2.381 2.468 ( -0.825 1.523 0.000) 1.732 2.468 ( -0.882 3.107 0.000) 3.230 2.504 ( -0.435 1.485 0.000) 1.547 2.527 ( 2.509 -0.363 0.000) 2.535 2.581 ( -2.495 1.970 0.000) 3.179 2.594 ( -2.724 3.693 0.000) 4.589 2.598 ( -1.267 1.976 0.000) 2.348 2.631 ( 0.014 2.423 0.000) 2.423 2.634 ( -3.616 -0.324 0.000) 3.631 2.679 ( 0.078 1.872 0.000) 1.874 2.679 ( 1.030 -1.927 0.000) 2.185 2.691 ( 1.490 2.353 0.000) 2.785 2.760 ( -2.437 -0.959 0.000) 2.619 2.813 ( -5.053 2.343 0.000) 5.570 2.851 ( -3.063 -1.008 0.000) 3.225 2.860 ( -4.964 -3.401 0.000) 6.017 2.872 ( -0.144 0.568 0.000) 0.586 2.878 ( 0.649 1.044 0.000) 1.229 2.919 ( -1.954 -3.413 0.000) 3.933 2.955 ( 1.050 -1.311 0.000) 1.680 2.957 ( -0.791 -1.809 0.000) 1.975 2.991 ( 1.280 -2.243 0.000) 2.583 2.993 ( 1.705 0.800 0.000) 1.884 3.021 ( 1.445 3.350 0.000) 3.648 3.035 ( 0.362 -2.493 0.000) 2.519 3.059 ( 1.540 -0.941 0.000) 1.805 3.085 ( 4.091 -2.641 0.000) 4.869 3.094 ( 2.410 1.662 0.000) 2.928 3.116 ( 2.546 -2.170 0.000) 3.345 3.174 ( 0.761 -1.985 0.000) 2.126 3.186 ( -0.943 -0.542 0.000) 1.087 3.237 ( 1.544 -0.503 0.000) 1.624 3.277 ( -0.939 -3.237 0.000) 3.371 3.280 ( -0.524 -3.909 0.000) 3.944 3.300 ( 0.674 0.242 0.000) 0.716 3.302 ( -0.034 -1.520 0.000) 1.521 3.331 ( -1.091 0.119 0.000) 1.098 3.372 ( 0.272 -1.471 0.000) 1.496 3.378 ( 1.535 0.466 0.000) 1.604 3.409 ( -1.961 1.919 0.000) 2.744 3.432 ( -2.018 -2.339 0.000) 3.090 3.452 ( -4.668 -0.259 0.000) 4.675 3.504 ( -0.075 1.704 0.000) 1.705 3.516 ( -1.810 -1.885 0.000) 2.613 3.542 ( 0.986 1.767 0.000) 2.024 3.592 ( 1.911 -0.884 0.000) 2.106 3.602 ( 3.137 -1.025 0.000) 3.300 3.736 ( -0.833 6.845 0.000) 6.895 3.828 ( -3.814 4.742 0.000) 6.086 3.929 ( -0.555 -1.884 0.000) 1.964 3.937 ( -1.864 -0.767 0.000) 2.015 4.973 ( 1.122 2.876 0.000) 3.087 4.989 ( 2.715 1.055 0.000) 2.912 5.000 ( 2.964 1.153 0.000) 3.181 5.005 ( 0.400 3.144 0.000) 3.169 5.073 ( -0.136 -1.372 0.000) 1.379 5.085 ( 1.561 1.876 0.000) 2.440 5.099 ( 0.457 -2.012 0.000) 2.063 5.169 ( -6.360 0.005 0.000) 6.360 5.204 ( -1.845 -2.042 0.000) 2.752 5.221 ( -5.708 -1.601 0.000) 5.928 5.228 ( -3.286 1.642 0.000) 3.674 5.236 ( -1.696 -0.772 0.000) 1.863 5.262 ( 0.055 -0.303 0.000) 0.308 5.338 ( -7.590 9.149 0.000) 11.888 5.365 ( -6.876 -3.528 0.000) 7.729 5.643 ( -4.200 -4.459 0.000) 6.126 6.022 ( 0.663 2.856 0.000) 2.932 6.040 ( 4.237 0.825 0.000) 4.317 6.058 ( 0.987 2.023 0.000) 2.251 6.115 ( 3.492 0.253 0.000) 3.501 6.161 ( 4.758 -1.172 0.000) 4.900 6.231 ( 2.924 -5.224 0.000) 5.986 6.241 ( 3.094 -6.164 0.000) 6.897 6.339 ( 9.509 -10.307 0.000) 14.024 6.847 ( 4.473 0.730 0.000) 4.532 6.907 ( 4.581 -1.263 0.000) 4.752 7.040 ( -3.431 5.554 0.000) 6.528 7.255 ( 1.726 -2.013 0.000) 2.652 7.333 ( 6.705 5.386 0.000) 8.600 7.335 ( 2.839 0.969 0.000) 2.999 7.455 ( -0.158 -1.561 0.000) 1.569 7.520 ( -4.262 1.645 0.000) 4.569 7.556 ( 1.466 4.372 0.000) 4.612 7.610 ( 6.511 -2.768 0.000) 7.075 7.670 ( -1.083 -1.831 0.000) 2.127 7.719 ( 2.475 4.506 0.000) 5.141 7.887 ( 1.288 10.739 0.000) 10.816 7.951 ( 9.546 -0.832 0.000) 9.583 8.172 ( 1.220 -10.459 0.000) 10.530 8.296 ( 1.633 -6.650 0.000) 6.848 8.469 ( -3.017 4.100 0.000) 5.090 8.591 ( -6.664 0.277 0.000) 6.670 8.647 ( -5.291 4.484 0.000) 6.935 8.768 ( -7.217 -0.135 0.000) 7.218 8.863 ( -5.322 2.273 0.000) 5.787 8.891 ( -4.633 4.591 0.000) 6.522 8.930 ( -2.944 -0.966 0.000) 3.098 9.115 ( -13.243 -2.018 0.000) 13.396 11.192 ( 3.920 5.739 0.000) 6.951 11.284 ( -1.182 -1.443 0.000) 1.865 11.298 ( -1.182 -2.114 0.000) 2.422 11.333 ( 0.122 4.946 0.000) 4.948 11.444 ( -0.484 3.320 0.000) 3.355 11.483 ( 1.138 -3.222 0.000) 3.417 11.491 ( 0.959 -1.519 0.000) 1.797 11.547 ( 6.639 4.905 0.000) 8.254 11.581 ( 5.534 4.096 0.000) 6.885 11.690 ( 3.318 -5.567 0.000) 6.481 11.832 ( 8.798 -5.692 0.000) 10.479 11.918 ( 11.459 -10.413 0.000) 15.483 11.994 ( 16.280 5.116 0.000) 17.065 12.236 ( 5.269 -2.880 0.000) 6.005 12.456 ( -6.978 11.558 0.000) 13.500 13.085 ( -1.458 -16.518 0.000) 16.582 13.447 ( 1.661 1.554 0.000) 2.274 13.528 ( 2.001 -1.506 0.000) 2.504 13.663 ( -0.854 4.044 0.000) 4.134 13.908 ( -3.841 -5.514 0.000) 6.719 13.915 ( -6.264 3.184 0.000) 7.027 13.995 ( -3.116 -0.318 0.000) 3.132 14.054 ( -6.046 1.324 0.000) 6.189 14.092 ( -6.582 0.491 0.000) 6.600 ======================= Grid point 9 (7/24) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 12.962 5.997 0.000) 14.282 0.705 ( 11.780 6.519 0.000) 13.463 0.871 ( 7.011 2.011 0.000) 7.294 0.945 ( 7.844 -5.008 0.000) 9.306 0.947 ( 5.743 3.697 0.000) 6.830 0.978 ( 6.269 1.469 0.000) 6.439 1.029 ( 3.853 -2.921 0.000) 4.835 1.046 ( 2.619 -3.221 0.000) 4.152 1.192 ( 2.697 2.351 0.000) 3.578 1.202 ( -0.684 -1.365 0.000) 1.526 1.218 ( 4.517 -0.482 0.000) 4.542 1.236 ( 10.799 2.279 0.000) 11.037 1.259 ( 5.251 -6.640 0.000) 8.465 1.297 ( -2.271 -2.728 0.000) 3.550 1.363 ( 5.881 -0.875 0.000) 5.945 1.370 ( 6.032 -3.108 0.000) 6.785 1.374 ( 3.249 0.461 0.000) 3.281 1.400 ( 3.338 2.284 0.000) 4.045 1.408 ( -2.680 4.044 0.000) 4.851 1.470 ( -0.796 -0.392 0.000) 0.887 1.479 ( -1.789 0.594 0.000) 1.885 1.480 ( -1.282 4.248 0.000) 4.437 1.529 ( -0.321 0.579 0.000) 0.662 1.556 ( -3.040 1.737 0.000) 3.501 1.571 ( 1.775 -1.656 0.000) 2.428 1.591 ( -1.431 1.766 0.000) 2.273 1.594 ( 0.691 0.185 0.000) 0.716 1.614 ( 0.437 -1.824 0.000) 1.875 1.630 ( 0.992 0.325 0.000) 1.044 1.659 ( 0.025 4.345 0.000) 4.345 1.662 ( -1.004 0.431 0.000) 1.093 1.694 ( -0.275 -0.829 0.000) 0.874 1.712 ( -1.081 -0.810 0.000) 1.351 1.725 ( -1.082 -0.400 0.000) 1.154 1.734 ( -0.190 4.490 0.000) 4.494 1.773 ( -0.378 0.936 0.000) 1.010 1.819 ( -3.990 -2.152 0.000) 4.534 1.820 ( -1.825 -1.093 0.000) 2.127 1.844 ( -1.384 -1.675 0.000) 2.173 1.869 ( -2.361 1.602 0.000) 2.853 1.892 ( -2.107 -1.133 0.000) 2.392 1.905 ( -1.694 -0.442 0.000) 1.751 1.907 ( -1.814 0.046 0.000) 1.815 1.943 ( -1.528 -0.195 0.000) 1.541 1.958 ( -4.232 -0.911 0.000) 4.329 2.004 ( 1.567 -2.248 0.000) 2.740 2.006 ( -2.361 0.237 0.000) 2.373 2.040 ( -4.227 0.801 0.000) 4.302 2.053 ( 1.585 0.459 0.000) 1.650 2.078 ( -3.160 -1.812 0.000) 3.642 2.080 ( 3.075 1.099 0.000) 3.266 2.105 ( 1.492 -0.567 0.000) 1.596 2.110 ( 0.568 2.547 0.000) 2.609 2.126 ( 0.259 0.987 0.000) 1.020 2.140 ( 0.994 -0.511 0.000) 1.118 2.162 ( 2.005 -1.499 0.000) 2.503 2.163 ( -3.824 0.852 0.000) 3.918 2.192 ( -0.131 0.715 0.000) 0.727 2.192 ( -1.542 -1.042 0.000) 1.861 2.212 ( 0.331 0.137 0.000) 0.358 2.238 ( -1.322 -0.828 0.000) 1.560 2.276 ( -2.883 -3.825 0.000) 4.790 2.284 ( 3.159 -1.897 0.000) 3.684 2.303 ( -3.339 -2.099 0.000) 3.944 2.333 ( 1.828 -3.117 0.000) 3.613 2.377 ( -0.263 -5.557 0.000) 5.563 2.380 ( 0.470 2.173 0.000) 2.223 2.388 ( -0.093 2.905 0.000) 2.907 2.416 ( -0.597 -0.574 0.000) 0.829 2.448 ( -0.035 2.143 0.000) 2.143 2.492 ( 0.475 3.525 0.000) 3.557 2.527 ( -0.837 -0.409 0.000) 0.931 2.533 ( -2.015 1.878 0.000) 2.755 2.541 ( 1.437 -0.269 0.000) 1.462 2.541 ( -3.390 3.807 0.000) 5.097 2.572 ( -0.456 2.145 0.000) 2.192 2.574 ( -1.726 -1.305 0.000) 2.164 2.612 ( -0.688 -0.139 0.000) 0.702 2.662 ( -0.197 -0.766 0.000) 0.791 2.674 ( -1.177 6.081 0.000) 6.194 2.680 ( -0.316 0.938 0.000) 0.990 2.738 ( -3.109 0.849 0.000) 3.223 2.780 ( 0.894 1.717 0.000) 1.936 2.787 ( -0.412 -4.125 0.000) 4.145 2.789 ( 0.170 -1.925 0.000) 1.933 2.829 ( -2.640 -2.992 0.000) 3.990 2.846 ( -3.518 -5.847 0.000) 6.824 2.865 ( -1.548 -3.552 0.000) 3.875 2.959 ( 0.721 1.070 0.000) 1.290 2.978 ( -0.504 1.694 0.000) 1.767 2.996 ( -2.651 1.068 0.000) 2.858 3.017 ( 1.678 0.879 0.000) 1.894 3.055 ( 2.783 1.409 0.000) 3.120 3.076 ( 1.501 -1.447 0.000) 2.085 3.104 ( 1.991 -1.197 0.000) 2.323 3.114 ( 0.123 2.241 0.000) 2.244 3.126 ( -1.324 -0.304 0.000) 1.359 3.154 ( -1.498 -1.495 0.000) 2.117 3.178 ( 1.801 -4.764 0.000) 5.093 3.207 ( 1.504 -0.798 0.000) 1.703 3.237 ( -3.479 -3.180 0.000) 4.714 3.247 ( -1.661 -1.777 0.000) 2.433 3.273 ( 0.563 -1.196 0.000) 1.321 3.279 ( -1.814 -0.796 0.000) 1.981 3.308 ( -0.746 -0.929 0.000) 1.192 3.325 ( 1.252 -0.016 0.000) 1.252 3.356 ( -2.037 -1.741 0.000) 2.679 3.371 ( 0.264 1.578 0.000) 1.600 3.389 ( 1.267 0.443 0.000) 1.342 3.402 ( 0.385 -0.737 0.000) 0.832 3.410 ( 0.105 -2.258 0.000) 2.261 3.496 ( -0.136 -1.173 0.000) 1.181 3.527 ( 1.668 3.651 0.000) 4.014 3.570 ( 1.273 3.384 0.000) 3.616 3.617 ( -0.035 3.511 0.000) 3.511 3.665 ( 1.444 1.259 0.000) 1.916 3.730 ( 0.870 2.461 0.000) 2.610 3.753 ( -1.946 3.134 0.000) 3.690 3.889 ( -2.580 -1.654 0.000) 3.065 3.906 ( -1.768 -2.455 0.000) 3.025 4.935 ( -4.782 1.688 0.000) 5.071 4.950 ( -5.422 2.036 0.000) 5.792 4.966 ( -5.170 1.402 0.000) 5.357 4.983 ( -7.608 1.384 0.000) 7.733 5.039 ( -4.568 -0.814 0.000) 4.640 5.062 ( -2.468 -1.474 0.000) 2.875 5.063 ( -6.634 -0.993 0.000) 6.708 5.070 ( -4.933 -1.720 0.000) 5.224 5.121 ( 0.865 0.695 0.000) 1.109 5.126 ( 3.432 0.285 0.000) 3.444 5.168 ( -2.518 3.081 0.000) 3.979 5.241 ( -2.577 -1.581 0.000) 3.023 5.275 ( 1.507 3.986 0.000) 4.262 5.302 ( 2.737 -0.797 0.000) 2.851 5.322 ( 5.366 -1.326 0.000) 5.527 5.531 ( -4.546 -4.169 0.000) 6.168 6.073 ( 4.234 3.826 0.000) 5.706 6.105 ( 3.691 3.378 0.000) 5.004 6.157 ( 4.875 1.407 0.000) 5.074 6.211 ( 5.476 3.169 0.000) 6.327 6.276 ( 5.764 -1.930 0.000) 6.078 6.325 ( 4.784 -6.516 0.000) 8.083 6.339 ( 6.231 -5.859 0.000) 8.553 6.475 ( 3.913 -6.870 0.000) 7.906 6.940 ( 3.881 1.420 0.000) 4.132 6.998 ( -0.679 4.973 0.000) 5.019 7.013 ( 5.110 -1.356 0.000) 5.287 7.266 ( -1.221 -5.503 0.000) 5.636 7.365 ( -0.109 -1.245 0.000) 1.250 7.408 ( -3.664 2.835 0.000) 4.633 7.412 ( -1.199 -2.074 0.000) 2.395 7.471 ( 2.388 1.074 0.000) 2.619 7.645 ( 1.522 1.449 0.000) 2.102 7.655 ( 5.347 8.462 0.000) 10.010 7.794 ( 8.086 -2.857 0.000) 8.575 7.811 ( 5.136 7.318 0.000) 8.940 7.920 ( 1.628 8.595 0.000) 8.748 8.122 ( -4.358 -8.015 0.000) 9.123 8.163 ( 7.792 -5.613 0.000) 9.603 8.273 ( -4.041 -6.287 0.000) 7.474 8.402 ( -2.635 4.178 0.000) 4.939 8.493 ( -2.031 2.900 0.000) 3.541 8.528 ( -4.940 3.089 0.000) 5.826 8.550 ( -10.753 2.925 0.000) 11.143 8.741 ( -5.363 0.428 0.000) 5.380 8.788 ( -4.767 2.585 0.000) 5.423 8.829 ( -5.878 -2.182 0.000) 6.270 8.873 ( -10.344 -1.196 0.000) 10.412 11.278 ( 1.561 -1.811 0.000) 2.390 11.290 ( 1.237 -0.634 0.000) 1.390 11.315 ( 5.516 2.171 0.000) 5.928 11.359 ( 1.660 6.588 0.000) 6.794 11.411 ( -2.035 0.317 0.000) 2.059 11.473 ( -2.297 -2.831 0.000) 3.646 11.521 ( 0.799 -2.075 0.000) 2.224 11.700 ( 2.752 3.461 0.000) 4.422 11.732 ( 9.775 6.584 0.000) 11.786 11.756 ( 5.194 -3.359 0.000) 6.185 11.939 ( 2.320 -3.665 0.000) 4.338 12.085 ( 1.990 -6.005 0.000) 6.326 12.320 ( 14.985 0.638 0.000) 14.999 12.384 ( 2.866 9.717 0.000) 10.131 12.444 ( 11.039 -2.659 0.000) 11.355 13.006 ( -5.792 -13.880 0.000) 15.040 13.496 ( 3.083 1.658 0.000) 3.500 13.585 ( 3.231 -1.465 0.000) 3.547 13.642 ( -0.825 2.888 0.000) 3.004 13.777 ( -6.340 2.811 0.000) 6.935 13.814 ( -4.353 -3.581 0.000) 5.637 13.888 ( -7.843 0.512 0.000) 7.860 13.902 ( -6.260 -0.959 0.000) 6.333 13.948 ( -6.942 -0.013 0.000) 6.942 ======================= Grid point 10 (8/24) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 11.785 4.867 0.000) 12.750 0.940 ( 10.150 4.591 0.000) 11.140 0.993 ( 3.960 1.715 0.000) 4.316 1.017 ( 1.170 4.557 0.000) 4.705 1.072 ( 0.766 1.914 0.000) 2.062 1.074 ( 2.607 0.891 0.000) 2.755 1.108 ( 2.955 4.466 0.000) 5.355 1.113 ( 0.685 1.509 0.000) 1.657 1.141 ( -0.650 1.698 0.000) 1.818 1.162 ( -1.458 2.595 0.000) 2.977 1.184 ( -4.144 3.297 0.000) 5.296 1.214 ( -7.273 3.224 0.000) 7.955 1.330 ( 0.618 -1.405 0.000) 1.535 1.349 ( 1.529 -1.824 0.000) 2.380 1.367 ( -2.301 -5.164 0.000) 5.654 1.395 ( -2.859 0.389 0.000) 2.886 1.420 ( 2.510 -3.591 0.000) 4.381 1.460 ( 2.628 -0.474 0.000) 2.671 1.462 ( -1.185 0.193 0.000) 1.200 1.467 ( -0.038 -1.170 0.000) 1.171 1.472 ( 0.935 -4.399 0.000) 4.497 1.489 ( 4.241 -0.075 0.000) 4.242 1.533 ( 2.509 -2.984 0.000) 3.899 1.541 ( -3.144 -0.768 0.000) 3.237 1.579 ( 2.951 0.378 0.000) 2.975 1.589 ( -2.665 -3.081 0.000) 4.074 1.619 ( -0.839 -0.714 0.000) 1.102 1.629 ( 2.022 -3.000 0.000) 3.618 1.641 ( 3.584 0.105 0.000) 3.585 1.662 ( -0.959 2.794 0.000) 2.954 1.685 ( -1.335 0.773 0.000) 1.542 1.692 ( -1.539 -0.550 0.000) 1.635 1.718 ( 3.973 -3.428 0.000) 5.248 1.741 ( 3.701 -0.766 0.000) 3.779 1.761 ( 0.959 -1.237 0.000) 1.565 1.781 ( 1.133 4.123 0.000) 4.276 1.791 ( 3.482 -2.851 0.000) 4.501 1.817 ( -1.549 1.100 0.000) 1.900 1.824 ( -0.284 2.752 0.000) 2.767 1.840 ( -2.283 -2.212 0.000) 3.179 1.842 ( -0.796 -0.987 0.000) 1.268 1.852 ( -0.093 -0.526 0.000) 0.534 1.880 ( -1.173 -0.562 0.000) 1.301 1.884 ( -1.476 -0.882 0.000) 1.719 1.928 ( -4.459 2.691 0.000) 5.208 1.955 ( 1.760 1.307 0.000) 2.192 1.970 ( -4.998 -2.016 0.000) 5.390 1.971 ( -1.861 2.813 0.000) 3.373 2.028 ( 0.307 0.437 0.000) 0.534 2.052 ( -3.661 1.999 0.000) 4.171 2.077 ( -1.658 0.271 0.000) 1.680 2.078 ( -2.887 0.054 0.000) 2.887 2.109 ( -0.241 0.835 0.000) 0.869 2.113 ( 0.151 0.519 0.000) 0.540 2.134 ( 0.412 1.881 0.000) 1.926 2.141 ( -0.135 3.030 0.000) 3.033 2.162 ( -2.015 -0.919 0.000) 2.215 2.163 ( -1.716 2.051 0.000) 2.674 2.185 ( 2.082 0.432 0.000) 2.126 2.218 ( 0.012 -0.514 0.000) 0.514 2.250 ( 0.704 -3.003 0.000) 3.084 2.264 ( -0.855 -1.502 0.000) 1.728 2.283 ( 2.097 -1.134 0.000) 2.384 2.307 ( -1.069 -0.142 0.000) 1.078 2.381 ( 2.209 -3.628 0.000) 4.248 2.387 ( 1.017 -7.053 0.000) 7.126 2.389 ( 0.328 -3.368 0.000) 3.384 2.434 ( -0.126 0.436 0.000) 0.454 2.437 ( 0.490 -1.902 0.000) 1.964 2.444 ( 5.069 1.790 0.000) 5.376 2.462 ( 0.424 2.913 0.000) 2.944 2.493 ( -1.138 3.553 0.000) 3.731 2.496 ( -1.353 1.814 0.000) 2.263 2.525 ( -1.628 2.162 0.000) 2.707 2.555 ( 1.205 -1.463 0.000) 1.895 2.581 ( 1.076 1.034 0.000) 1.493 2.584 ( 1.873 0.630 0.000) 1.976 2.605 ( -2.101 -0.178 0.000) 2.108 2.624 ( -2.699 2.991 0.000) 4.029 2.636 ( -4.700 -0.049 0.000) 4.701 2.672 ( -0.414 -2.773 0.000) 2.804 2.678 ( -0.083 -1.362 0.000) 1.365 2.792 ( 1.432 -1.912 0.000) 2.389 2.799 ( -0.229 -3.891 0.000) 3.898 2.809 ( 2.044 -1.243 0.000) 2.392 2.829 ( 2.503 -0.398 0.000) 2.535 2.858 ( 2.792 1.918 0.000) 3.387 2.860 ( 0.357 0.328 0.000) 0.485 2.922 ( -2.044 0.035 0.000) 2.044 2.948 ( -1.760 0.800 0.000) 1.933 3.002 ( -1.887 2.399 0.000) 3.052 3.003 ( 1.713 -0.366 0.000) 1.752 3.039 ( -4.234 -0.575 0.000) 4.273 3.054 ( -1.551 3.633 0.000) 3.950 3.072 ( -4.843 -0.822 0.000) 4.912 3.083 ( -1.224 0.608 0.000) 1.366 3.124 ( -1.098 0.584 0.000) 1.243 3.130 ( -1.032 -1.851 0.000) 2.119 3.190 ( 1.312 -4.601 0.000) 4.785 3.191 ( 2.602 -1.194 0.000) 2.863 3.223 ( -0.064 -1.627 0.000) 1.629 3.244 ( -1.063 -0.574 0.000) 1.208 3.261 ( 0.731 -3.216 0.000) 3.298 3.273 ( -0.339 -3.748 0.000) 3.763 3.314 ( 0.919 -1.240 0.000) 1.544 3.328 ( -0.527 -3.663 0.000) 3.701 3.370 ( 1.657 -2.989 0.000) 3.417 3.394 ( -0.142 -2.005 0.000) 2.010 3.411 ( 1.314 1.874 0.000) 2.289 3.419 ( 1.014 1.852 0.000) 2.111 3.444 ( 2.407 1.008 0.000) 2.610 3.485 ( -1.191 -0.640 0.000) 1.352 3.566 ( 2.128 4.978 0.000) 5.414 3.585 ( 0.235 5.321 0.000) 5.326 3.597 ( -1.173 6.598 0.000) 6.702 3.624 ( -3.309 5.676 0.000) 6.570 3.773 ( 2.729 -1.406 0.000) 3.070 3.787 ( 3.292 -1.832 0.000) 3.768 3.833 ( -2.724 -2.185 0.000) 3.492 3.856 ( -2.871 -2.514 0.000) 3.816 4.843 ( -2.603 1.196 0.000) 2.864 4.851 ( -3.170 1.207 0.000) 3.392 4.857 ( -3.130 1.392 0.000) 3.426 4.862 ( -3.322 1.153 0.000) 3.516 4.943 ( -2.881 -0.558 0.000) 2.934 4.946 ( -3.219 -0.573 0.000) 3.270 4.969 ( -2.912 -1.050 0.000) 3.096 4.974 ( -3.412 -0.975 0.000) 3.548 5.159 ( 1.418 1.371 0.000) 1.973 5.167 ( 0.574 2.138 0.000) 2.213 5.203 ( 2.519 -0.441 0.000) 2.557 5.228 ( -0.175 -0.629 0.000) 0.653 5.318 ( 1.665 1.191 0.000) 2.047 5.333 ( 0.344 0.060 0.000) 0.349 5.418 ( 3.257 -2.656 0.000) 4.203 5.468 ( -2.063 -3.218 0.000) 3.823 6.170 ( 4.115 3.249 0.000) 5.244 6.211 ( 5.472 4.816 0.000) 7.290 6.215 ( 0.329 2.032 0.000) 2.059 6.279 ( -0.090 4.213 0.000) 4.214 6.379 ( 3.432 -3.043 0.000) 4.587 6.399 ( 1.652 -5.304 0.000) 5.555 6.459 ( 4.335 -4.952 0.000) 6.582 6.510 ( -0.499 -4.164 0.000) 4.194 6.998 ( 1.491 2.254 0.000) 2.702 7.003 ( 0.640 3.392 0.000) 3.451 7.118 ( 4.842 -2.674 0.000) 5.531 7.210 ( -3.753 -5.089 0.000) 6.323 7.333 ( -1.235 0.845 0.000) 1.497 7.339 ( -2.036 1.858 0.000) 2.756 7.433 ( 1.622 -4.598 0.000) 4.876 7.468 ( -1.581 -4.156 0.000) 4.447 7.712 ( 2.910 6.583 0.000) 7.197 7.727 ( 1.468 7.781 0.000) 7.919 7.897 ( 2.385 7.397 0.000) 7.772 7.908 ( 1.707 4.440 0.000) 4.757 7.959 ( 2.686 -0.561 0.000) 2.744 8.023 ( -3.875 -4.558 0.000) 5.983 8.205 ( -0.827 -4.537 0.000) 4.612 8.229 ( -1.197 -5.455 0.000) 5.585 8.366 ( -0.752 5.411 0.000) 5.463 8.391 ( -4.015 4.925 0.000) 6.354 8.475 ( 0.050 3.257 0.000) 3.257 8.483 ( -0.105 2.456 0.000) 2.458 8.668 ( -1.331 -1.789 0.000) 2.230 8.697 ( -4.820 -1.073 0.000) 4.938 8.712 ( -2.361 -0.734 0.000) 2.472 8.724 ( -3.337 -2.370 0.000) 4.093 11.307 ( 1.708 -1.305 0.000) 2.149 11.334 ( 3.020 -1.777 0.000) 3.504 11.353 ( -2.451 -0.287 0.000) 2.467 11.400 ( -1.685 0.659 0.000) 1.809 11.423 ( 1.117 -0.839 0.000) 1.397 11.465 ( 6.830 -1.809 0.000) 7.065 11.495 ( -1.865 -1.756 0.000) 2.561 11.637 ( -6.886 -4.961 0.000) 8.487 11.885 ( 4.477 5.810 0.000) 7.334 11.895 ( 4.154 8.139 0.000) 9.138 11.997 ( 3.614 2.920 0.000) 4.647 12.064 ( -2.181 5.092 0.000) 5.540 12.517 ( 6.554 0.106 0.000) 6.555 12.581 ( 1.881 -3.216 0.000) 3.726 12.617 ( 12.310 -3.986 0.000) 12.939 12.848 ( -9.265 -8.840 0.000) 12.806 13.581 ( 5.113 1.786 0.000) 5.416 13.621 ( 0.711 2.360 0.000) 2.465 13.666 ( -3.870 2.477 0.000) 4.595 13.684 ( 4.709 -1.760 0.000) 5.027 13.716 ( -7.672 1.752 0.000) 7.869 13.758 ( -0.418 -2.401 0.000) 2.437 13.791 ( -4.645 -2.205 0.000) 5.142 13.810 ( -5.688 -1.543 0.000) 5.894 ======================= Grid point 14 (9/24) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 -10.674 0.000) 10.674 0.519 ( 0.000 10.674 0.000) 10.674 0.647 ( 0.000 -14.917 0.000) 14.917 0.647 ( 0.000 14.917 0.000) 14.917 0.877 ( 0.000 -8.173 0.000) 8.173 0.877 ( 0.000 8.173 0.000) 8.173 0.879 ( 0.000 -3.454 0.000) 3.454 0.879 ( 0.000 3.454 0.000) 3.454 0.936 ( 0.000 -1.399 0.000) 1.399 0.936 ( 0.000 1.399 0.000) 1.399 1.019 ( 0.000 -12.759 0.000) 12.759 1.019 ( 0.000 12.759 0.000) 12.759 1.099 ( 0.000 -4.293 0.000) 4.293 1.099 ( 0.000 4.293 0.000) 4.293 1.260 ( 0.000 -8.079 0.000) 8.079 1.260 ( 0.000 8.079 0.000) 8.079 1.337 ( 0.000 -4.492 0.000) 4.492 1.337 ( 0.000 4.492 0.000) 4.492 1.363 ( 0.000 -4.061 0.000) 4.061 1.363 ( 0.000 4.061 0.000) 4.061 1.527 ( 0.000 -1.564 0.000) 1.564 1.527 ( 0.000 1.564 0.000) 1.564 1.542 ( 0.000 -2.535 0.000) 2.535 1.542 ( 0.000 -0.540 0.000) 0.540 1.542 ( 0.000 0.540 0.000) 0.540 1.542 ( 0.000 2.535 0.000) 2.535 1.632 ( 0.000 -0.872 0.000) 0.872 1.632 ( 0.000 0.872 0.000) 0.872 1.673 ( 0.000 -0.857 0.000) 0.857 1.673 ( 0.000 0.857 0.000) 0.857 1.708 ( 0.000 -3.982 0.000) 3.982 1.708 ( 0.000 3.982 0.000) 3.982 1.792 ( 0.000 -2.225 0.000) 2.225 1.792 ( 0.000 2.225 0.000) 2.225 1.826 ( 0.000 -0.743 0.000) 0.743 1.826 ( 0.000 0.743 0.000) 0.743 1.848 ( 0.000 -0.396 0.000) 0.396 1.848 ( 0.000 0.396 0.000) 0.396 1.894 ( 0.000 -0.046 0.000) 0.046 1.894 ( 0.000 0.046 0.000) 0.046 1.912 ( 0.000 -1.625 0.000) 1.625 1.912 ( 0.000 1.625 0.000) 1.625 1.927 ( 0.000 -2.205 0.000) 2.205 1.927 ( 0.000 2.205 0.000) 2.205 2.030 ( 0.000 -5.954 0.000) 5.954 2.030 ( 0.000 5.954 0.000) 5.954 2.045 ( 0.000 -2.932 0.000) 2.932 2.045 ( 0.000 2.932 0.000) 2.932 2.049 ( 0.000 -1.023 0.000) 1.023 2.049 ( 0.000 1.023 0.000) 1.023 2.122 ( 0.000 -1.463 0.000) 1.463 2.122 ( 0.000 1.463 0.000) 1.463 2.128 ( 0.000 -4.920 0.000) 4.920 2.128 ( 0.000 4.920 0.000) 4.920 2.151 ( 0.000 -1.269 0.000) 1.269 2.151 ( 0.000 1.269 0.000) 1.269 2.167 ( 0.000 -0.787 0.000) 0.787 2.167 ( 0.000 0.787 0.000) 0.787 2.229 ( 0.000 -1.189 0.000) 1.189 2.229 ( 0.000 1.189 0.000) 1.189 2.277 ( 0.000 -3.446 0.000) 3.446 2.277 ( 0.000 3.446 0.000) 3.446 2.300 ( 0.000 -2.850 0.000) 2.850 2.300 ( 0.000 2.850 0.000) 2.850 2.386 ( 0.000 -2.702 0.000) 2.702 2.386 ( 0.000 2.702 0.000) 2.702 2.409 ( 0.000 -4.329 0.000) 4.329 2.409 ( 0.000 4.329 0.000) 4.329 2.480 ( 0.000 -2.333 0.000) 2.333 2.480 ( 0.000 2.333 0.000) 2.333 2.538 ( 0.000 -3.086 0.000) 3.086 2.538 ( 0.000 3.086 0.000) 3.086 2.596 ( 0.000 -5.585 0.000) 5.585 2.596 ( 0.000 5.585 0.000) 5.585 2.653 ( 0.000 -0.698 0.000) 0.698 2.653 ( 0.000 0.698 0.000) 0.698 2.683 ( 0.000 -1.163 0.000) 1.163 2.683 ( 0.000 1.163 0.000) 1.163 2.718 ( 0.000 -4.676 0.000) 4.676 2.718 ( 0.000 4.676 0.000) 4.676 2.740 ( 0.000 -0.566 0.000) 0.566 2.740 ( 0.000 0.566 0.000) 0.566 2.834 ( 0.000 -5.854 0.000) 5.854 2.834 ( 0.000 5.854 0.000) 5.854 2.871 ( 0.000 -0.904 0.000) 0.904 2.871 ( 0.000 0.904 0.000) 0.904 2.884 ( 0.000 -1.888 0.000) 1.888 2.884 ( 0.000 1.888 0.000) 1.888 2.960 ( 0.000 -1.630 0.000) 1.630 2.960 ( 0.000 1.630 0.000) 1.630 2.970 ( 0.000 -4.813 0.000) 4.813 2.970 ( 0.000 4.813 0.000) 4.813 2.974 ( 0.000 -2.538 0.000) 2.538 2.974 ( 0.000 2.538 0.000) 2.538 3.064 ( 0.000 -6.311 0.000) 6.311 3.064 ( 0.000 6.311 0.000) 6.311 3.124 ( 0.000 -3.042 0.000) 3.042 3.124 ( 0.000 3.042 0.000) 3.042 3.146 ( 0.000 -6.802 0.000) 6.802 3.146 ( 0.000 6.802 0.000) 6.802 3.167 ( 0.000 -3.546 0.000) 3.546 3.167 ( 0.000 3.546 0.000) 3.546 3.235 ( 0.000 -2.271 0.000) 2.271 3.235 ( 0.000 2.271 0.000) 2.271 3.339 ( 0.000 -2.088 0.000) 2.088 3.339 ( 0.000 2.088 0.000) 2.088 3.385 ( 0.000 -2.001 0.000) 2.001 3.385 ( 0.000 2.001 0.000) 2.001 3.476 ( 0.000 -3.691 0.000) 3.691 3.476 ( 0.000 3.691 0.000) 3.691 3.485 ( 0.000 -1.498 0.000) 1.498 3.485 ( 0.000 1.498 0.000) 1.498 3.522 ( 0.000 -0.962 0.000) 0.962 3.522 ( 0.000 0.962 0.000) 0.962 3.533 ( 0.000 -1.463 0.000) 1.463 3.533 ( 0.000 1.463 0.000) 1.463 3.874 ( 0.000 -4.457 0.000) 4.457 3.874 ( 0.000 4.457 0.000) 4.457 3.938 ( 0.000 -1.828 0.000) 1.828 3.938 ( 0.000 1.828 0.000) 1.828 4.971 ( 0.000 -0.587 0.000) 0.587 4.971 ( 0.000 0.587 0.000) 0.587 5.021 ( 0.000 -1.390 0.000) 1.390 5.021 ( 0.000 1.390 0.000) 1.390 5.044 ( 0.000 -0.414 0.000) 0.414 5.044 ( 0.000 0.414 0.000) 0.414 5.113 ( 0.000 -3.493 0.000) 3.493 5.113 ( 0.000 3.493 0.000) 3.493 5.255 ( 0.000 -1.071 0.000) 1.071 5.255 ( 0.000 1.071 0.000) 1.071 5.279 ( 0.000 -0.471 0.000) 0.471 5.279 ( 0.000 0.471 0.000) 0.471 5.345 ( 0.000 -4.752 0.000) 4.752 5.345 ( 0.000 4.752 0.000) 4.752 5.608 ( 0.000 -3.957 0.000) 3.957 5.608 ( 0.000 3.957 0.000) 3.957 5.981 ( 0.000 -2.422 0.000) 2.422 5.981 ( 0.000 2.422 0.000) 2.422 6.097 ( 0.000 -4.641 0.000) 4.641 6.097 ( 0.000 4.641 0.000) 4.641 6.111 ( 0.000 -4.078 0.000) 4.078 6.111 ( 0.000 4.078 0.000) 4.078 6.159 ( 0.000 -1.242 0.000) 1.242 6.159 ( 0.000 1.242 0.000) 1.242 6.815 ( 0.000 -1.772 0.000) 1.772 6.815 ( 0.000 1.772 0.000) 1.772 7.231 ( 0.000 -1.298 0.000) 1.298 7.231 ( 0.000 1.298 0.000) 1.298 7.313 ( 0.000 -3.952 0.000) 3.952 7.313 ( 0.000 3.952 0.000) 3.952 7.385 ( 0.000 -6.820 0.000) 6.820 7.385 ( 0.000 6.820 0.000) 6.820 7.628 ( 0.000 -3.712 0.000) 3.712 7.628 ( 0.000 3.712 0.000) 3.712 7.649 ( 0.000 -2.531 0.000) 2.531 7.649 ( 0.000 2.531 0.000) 2.531 7.988 ( 0.000 -5.698 0.000) 5.698 7.988 ( 0.000 5.698 0.000) 5.698 8.106 ( 0.000 -9.990 0.000) 9.990 8.106 ( 0.000 9.990 0.000) 9.990 8.605 ( 0.000 -4.734 0.000) 4.734 8.605 ( 0.000 4.734 0.000) 4.734 8.810 ( 0.000 -3.043 0.000) 3.043 8.810 ( 0.000 3.043 0.000) 3.043 8.960 ( 0.000 -0.369 0.000) 0.369 8.960 ( 0.000 0.369 0.000) 0.369 9.088 ( 0.000 -10.662 0.000) 10.662 9.088 ( 0.000 10.662 0.000) 10.662 11.250 ( 0.000 -2.941 0.000) 2.941 11.250 ( 0.000 2.941 0.000) 2.941 11.381 ( 0.000 -5.150 0.000) 5.150 11.381 ( 0.000 5.150 0.000) 5.150 11.398 ( 0.000 -2.473 0.000) 2.473 11.398 ( 0.000 2.473 0.000) 2.473 11.531 ( 0.000 -0.571 0.000) 0.571 11.531 ( 0.000 0.571 0.000) 0.571 11.586 ( 0.000 -6.494 0.000) 6.494 11.586 ( 0.000 6.494 0.000) 6.494 11.620 ( 0.000 -7.998 0.000) 7.998 11.620 ( 0.000 7.998 0.000) 7.998 12.022 ( 0.000 -11.319 0.000) 11.319 12.022 ( 0.000 11.319 0.000) 11.319 12.799 ( 0.000 -13.157 0.000) 13.157 12.799 ( 0.000 13.157 0.000) 13.157 13.468 ( 0.000 -2.053 0.000) 2.053 13.468 ( 0.000 2.053 0.000) 2.053 13.799 ( 0.000 -7.300 0.000) 7.300 13.799 ( 0.000 7.300 0.000) 7.300 14.035 ( 0.000 -0.427 0.000) 0.427 14.035 ( 0.000 0.427 0.000) 0.427 14.147 ( 0.000 -1.570 0.000) 1.570 14.147 ( 0.000 1.570 0.000) 1.570 ======================= Grid point 16 (10/24) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 7.664 -9.469 0.000) 12.182 0.606 ( 7.664 9.469 0.000) 12.182 0.703 ( 5.300 -11.917 0.000) 13.043 0.703 ( 5.300 11.917 0.000) 13.043 0.878 ( 1.566 -7.003 0.000) 7.176 0.878 ( 1.566 7.003 0.000) 7.176 0.936 ( 5.048 -6.261 0.000) 8.043 0.936 ( 5.048 6.261 0.000) 8.043 1.062 ( 8.961 -6.016 0.000) 10.793 1.062 ( 8.961 6.016 0.000) 10.793 1.096 ( 2.844 -4.022 0.000) 4.926 1.096 ( 2.844 4.022 0.000) 4.926 1.153 ( 7.904 -10.056 0.000) 12.790 1.153 ( 7.904 10.056 0.000) 12.790 1.259 ( 0.016 -6.344 0.000) 6.344 1.259 ( 0.016 6.344 0.000) 6.344 1.370 ( 2.895 -5.358 0.000) 6.090 1.370 ( 2.895 5.358 0.000) 6.090 1.399 ( 2.868 -4.164 0.000) 5.056 1.399 ( 2.868 4.164 0.000) 5.056 1.521 ( 0.409 -1.869 0.000) 1.913 1.521 ( 0.409 1.869 0.000) 1.913 1.544 ( 0.280 -3.755 0.000) 3.766 1.544 ( 0.280 3.755 0.000) 3.766 1.561 ( 0.995 -1.630 0.000) 1.909 1.561 ( 0.995 1.630 0.000) 1.909 1.628 ( -0.726 -1.163 0.000) 1.371 1.628 ( -0.726 1.163 0.000) 1.371 1.664 ( -0.261 -1.669 0.000) 1.689 1.664 ( -0.261 1.669 0.000) 1.689 1.735 ( 1.363 -2.558 0.000) 2.898 1.735 ( 1.363 2.558 0.000) 2.898 1.769 ( -0.926 -2.261 0.000) 2.444 1.769 ( -0.926 2.261 0.000) 2.444 1.770 ( -5.000 -2.741 0.000) 5.702 1.770 ( -5.000 2.741 0.000) 5.702 1.819 ( -2.025 -3.057 0.000) 3.667 1.819 ( -2.025 3.057 0.000) 3.667 1.890 ( -1.526 -3.895 0.000) 4.183 1.890 ( -1.526 3.895 0.000) 4.183 1.937 ( 1.204 -1.507 0.000) 1.929 1.937 ( 1.204 1.507 0.000) 1.929 1.946 ( -0.528 -2.727 0.000) 2.777 1.946 ( -0.528 2.727 0.000) 2.777 1.995 ( 0.444 -2.171 0.000) 2.216 1.995 ( 0.444 2.171 0.000) 2.216 2.034 ( 0.769 -4.537 0.000) 4.601 2.034 ( 0.769 4.537 0.000) 4.601 2.059 ( -1.721 -2.805 0.000) 3.291 2.059 ( -1.721 2.805 0.000) 3.291 2.108 ( -2.298 -1.732 0.000) 2.878 2.108 ( -2.298 1.732 0.000) 2.878 2.122 ( -0.548 -0.642 0.000) 0.844 2.122 ( -0.548 0.642 0.000) 0.844 2.146 ( 1.041 -4.409 0.000) 4.530 2.146 ( 1.041 4.409 0.000) 4.530 2.147 ( -0.014 -3.902 0.000) 3.902 2.147 ( -0.014 3.902 0.000) 3.902 2.218 ( -1.656 -1.392 0.000) 2.164 2.218 ( -1.656 1.392 0.000) 2.164 2.282 ( -0.520 -1.528 0.000) 1.614 2.282 ( -0.520 1.528 0.000) 1.614 2.299 ( -0.794 -1.040 0.000) 1.309 2.299 ( -0.794 1.040 0.000) 1.309 2.342 ( -2.748 -1.801 0.000) 3.285 2.342 ( -2.748 1.801 0.000) 3.285 2.422 ( 1.339 -3.656 0.000) 3.893 2.422 ( 1.339 3.656 0.000) 3.893 2.490 ( -1.065 -1.653 0.000) 1.967 2.490 ( -1.065 1.653 0.000) 1.967 2.520 ( -2.239 -0.971 0.000) 2.440 2.520 ( -2.239 0.971 0.000) 2.440 2.571 ( -0.534 -4.309 0.000) 4.342 2.571 ( -0.534 4.309 0.000) 4.342 2.617 ( -3.591 -3.618 0.000) 5.098 2.617 ( -3.591 3.618 0.000) 5.098 2.668 ( 0.258 -2.466 0.000) 2.480 2.668 ( 0.258 2.466 0.000) 2.480 2.680 ( -0.309 -1.620 0.000) 1.649 2.680 ( -0.309 1.620 0.000) 1.649 2.768 ( -4.882 -2.036 0.000) 5.290 2.768 ( -4.882 2.036 0.000) 5.290 2.768 ( -0.383 -6.620 0.000) 6.631 2.768 ( -0.383 6.620 0.000) 6.631 2.854 ( -1.985 -3.269 0.000) 3.825 2.854 ( -1.985 3.269 0.000) 3.825 2.868 ( -3.495 -2.636 0.000) 4.378 2.868 ( -3.495 2.636 0.000) 4.378 2.962 ( 2.430 -3.766 0.000) 4.482 2.962 ( 2.430 3.766 0.000) 4.482 2.980 ( 0.139 -2.294 0.000) 2.298 2.980 ( 0.139 2.294 0.000) 2.298 3.027 ( 2.750 -1.646 0.000) 3.205 3.027 ( 2.750 1.646 0.000) 3.205 3.060 ( 1.636 -2.356 0.000) 2.868 3.060 ( 1.636 2.356 0.000) 2.868 3.125 ( 0.713 -3.783 0.000) 3.849 3.125 ( 0.713 3.783 0.000) 3.849 3.148 ( 0.186 -5.581 0.000) 5.584 3.148 ( 0.186 5.581 0.000) 5.584 3.190 ( 1.545 -3.325 0.000) 3.666 3.190 ( 1.545 3.325 0.000) 3.666 3.249 ( 0.459 -2.175 0.000) 2.223 3.249 ( 0.459 2.175 0.000) 2.223 3.350 ( 1.103 -1.953 0.000) 2.243 3.350 ( 1.103 1.953 0.000) 2.243 3.380 ( -1.155 -1.058 0.000) 1.567 3.380 ( -1.155 1.058 0.000) 1.567 3.434 ( -3.733 -1.279 0.000) 3.946 3.434 ( -3.733 1.279 0.000) 3.946 3.463 ( -1.145 -2.544 0.000) 2.790 3.463 ( -1.145 2.544 0.000) 2.790 3.548 ( 1.964 -2.574 0.000) 3.238 3.548 ( 1.964 2.574 0.000) 3.238 3.567 ( 3.093 -1.523 0.000) 3.447 3.567 ( 3.093 1.523 0.000) 3.447 3.862 ( -1.142 -4.730 0.000) 4.866 3.862 ( -1.142 4.730 0.000) 4.866 3.906 ( -2.812 -2.524 0.000) 3.778 3.906 ( -2.812 2.524 0.000) 3.778 5.010 ( 3.095 -0.472 0.000) 3.130 5.010 ( 3.095 0.472 0.000) 3.130 5.038 ( 0.079 -2.274 0.000) 2.276 5.038 ( 0.079 2.274 0.000) 2.276 5.053 ( 0.730 -0.595 0.000) 0.942 5.053 ( 0.730 0.595 0.000) 0.942 5.138 ( 0.152 -2.863 0.000) 2.867 5.138 ( 0.152 2.863 0.000) 2.867 5.185 ( -6.171 -0.919 0.000) 6.239 5.185 ( -6.171 0.919 0.000) 6.239 5.246 ( -0.915 -1.060 0.000) 1.401 5.246 ( -0.915 1.060 0.000) 1.401 5.282 ( -5.029 -3.620 0.000) 6.196 5.282 ( -5.029 3.620 0.000) 6.196 5.518 ( -6.648 -7.434 0.000) 9.973 5.518 ( -6.648 7.434 0.000) 9.973 6.074 ( 6.743 -2.505 0.000) 7.193 6.074 ( 6.743 2.505 0.000) 7.193 6.111 ( 1.873 -5.374 0.000) 5.691 6.111 ( 1.873 5.374 0.000) 5.691 6.125 ( 1.864 -4.309 0.000) 4.695 6.125 ( 1.864 4.309 0.000) 4.695 6.201 ( 4.493 -4.105 0.000) 6.086 6.201 ( 4.493 4.105 0.000) 6.086 6.874 ( 4.762 -1.715 0.000) 5.061 6.874 ( 4.762 1.715 0.000) 5.061 7.166 ( -2.196 -5.809 0.000) 6.210 7.166 ( -2.196 5.809 0.000) 6.210 7.394 ( 0.900 -3.644 0.000) 3.753 7.394 ( 0.900 3.644 0.000) 3.753 7.461 ( 5.196 -6.116 0.000) 8.025 7.461 ( 5.196 6.116 0.000) 8.025 7.620 ( -1.277 -2.713 0.000) 2.998 7.620 ( -1.277 2.713 0.000) 2.998 7.676 ( 6.609 -6.002 0.000) 8.927 7.676 ( 6.609 6.002 0.000) 8.927 8.013 ( 1.809 -5.680 0.000) 5.961 8.013 ( 1.809 5.680 0.000) 5.961 8.118 ( 0.781 -10.273 0.000) 10.303 8.118 ( 0.781 10.273 0.000) 10.303 8.558 ( -3.720 -3.541 0.000) 5.136 8.558 ( -3.720 3.541 0.000) 5.136 8.739 ( -6.566 -3.174 0.000) 7.293 8.739 ( -6.566 3.174 0.000) 7.293 8.904 ( -5.034 -1.585 0.000) 5.278 8.904 ( -5.034 1.585 0.000) 5.278 9.001 ( -7.042 -6.423 0.000) 9.531 9.001 ( -7.042 6.423 0.000) 9.531 11.249 ( -0.292 -1.433 0.000) 1.463 11.249 ( -0.292 1.433 0.000) 1.463 11.388 ( 1.990 -7.427 0.000) 7.689 11.388 ( 1.990 7.427 0.000) 7.689 11.416 ( 1.861 -3.200 0.000) 3.702 11.416 ( 1.861 3.200 0.000) 3.702 11.560 ( -0.172 -6.659 0.000) 6.661 11.560 ( -0.172 6.659 0.000) 6.661 11.680 ( 6.826 -7.510 0.000) 10.149 11.680 ( 6.826 7.510 0.000) 10.149 11.714 ( 8.923 -8.515 0.000) 12.334 11.714 ( 8.923 8.515 0.000) 12.334 12.134 ( 9.938 -6.677 0.000) 11.973 12.134 ( 9.938 6.677 0.000) 11.973 12.744 ( -4.078 -15.559 0.000) 16.084 12.744 ( -4.078 15.559 0.000) 16.084 13.488 ( 1.778 -2.155 0.000) 2.794 13.488 ( 1.778 2.155 0.000) 2.794 13.776 ( -2.034 -6.403 0.000) 6.719 13.776 ( -2.034 6.403 0.000) 6.719 13.973 ( -5.381 -1.994 0.000) 5.738 13.973 ( -5.381 1.994 0.000) 5.738 14.082 ( -5.774 -1.166 0.000) 5.891 14.082 ( -5.774 1.166 0.000) 5.891 ======================= Grid point 18 (11/24) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 10.892 -7.264 0.000) 13.092 0.808 ( 10.892 7.264 0.000) 13.092 0.856 ( 8.712 -7.620 0.000) 11.575 0.856 ( 8.712 7.620 0.000) 11.575 0.949 ( 4.965 -4.549 0.000) 6.734 0.949 ( 4.965 4.549 0.000) 6.734 1.062 ( 6.457 -3.644 0.000) 7.415 1.062 ( 6.457 3.644 0.000) 7.415 1.153 ( 3.056 -1.034 0.000) 3.226 1.153 ( 3.056 1.034 0.000) 3.226 1.219 ( 2.757 -1.953 0.000) 3.379 1.219 ( 2.757 1.953 0.000) 3.379 1.282 ( 4.137 -5.314 0.000) 6.734 1.282 ( 4.137 5.314 0.000) 6.734 1.302 ( 3.283 -4.068 0.000) 5.227 1.302 ( 3.283 4.068 0.000) 5.227 1.452 ( 1.428 -2.498 0.000) 2.877 1.452 ( 1.428 2.498 0.000) 2.877 1.453 ( 3.983 -4.675 0.000) 6.142 1.453 ( 3.983 4.675 0.000) 6.142 1.517 ( -1.185 -2.228 0.000) 2.524 1.517 ( -1.185 2.228 0.000) 2.524 1.538 ( -2.241 -3.282 0.000) 3.974 1.538 ( -2.241 3.282 0.000) 3.974 1.595 ( -1.575 -1.586 0.000) 2.235 1.595 ( -1.575 1.586 0.000) 2.235 1.596 ( 1.077 -2.742 0.000) 2.946 1.596 ( 1.077 2.742 0.000) 2.946 1.641 ( -2.743 -3.211 0.000) 4.223 1.641 ( -2.743 3.211 0.000) 4.223 1.691 ( 0.369 -1.280 0.000) 1.332 1.691 ( 0.369 1.280 0.000) 1.332 1.714 ( -1.274 -0.914 0.000) 1.568 1.714 ( -1.274 0.914 0.000) 1.568 1.767 ( -2.053 -4.448 0.000) 4.898 1.767 ( -2.053 4.448 0.000) 4.898 1.783 ( 0.187 -0.522 0.000) 0.555 1.783 ( 0.187 0.522 0.000) 0.555 1.881 ( -0.956 -4.728 0.000) 4.824 1.881 ( -0.956 4.728 0.000) 4.824 1.896 ( -0.714 -3.947 0.000) 4.011 1.896 ( -0.714 3.947 0.000) 4.011 1.915 ( -2.370 -0.327 0.000) 2.392 1.915 ( -2.370 0.327 0.000) 2.392 1.994 ( -1.960 -1.889 0.000) 2.722 1.994 ( -1.960 1.889 0.000) 2.722 2.028 ( -5.147 -3.759 0.000) 6.373 2.028 ( -5.147 3.759 0.000) 6.373 2.047 ( 1.744 -1.319 0.000) 2.187 2.047 ( 1.744 1.319 0.000) 2.187 2.096 ( 2.600 -2.036 0.000) 3.302 2.096 ( 2.600 2.036 0.000) 3.302 2.122 ( -0.018 -0.216 0.000) 0.217 2.122 ( -0.018 0.216 0.000) 0.217 2.161 ( -0.959 -2.773 0.000) 2.934 2.161 ( -0.959 2.773 0.000) 2.934 2.177 ( 3.353 -2.514 0.000) 4.191 2.177 ( 3.353 2.514 0.000) 4.191 2.191 ( -0.459 -2.486 0.000) 2.528 2.191 ( -0.459 2.486 0.000) 2.528 2.242 ( -2.500 -0.667 0.000) 2.588 2.242 ( -2.500 0.667 0.000) 2.588 2.257 ( -1.737 -2.175 0.000) 2.783 2.257 ( -1.737 2.175 0.000) 2.783 2.296 ( -0.556 -2.055 0.000) 2.129 2.296 ( -0.556 2.055 0.000) 2.129 2.409 ( -3.321 -1.830 0.000) 3.792 2.409 ( -3.321 1.830 0.000) 3.792 2.467 ( -0.601 -4.216 0.000) 4.259 2.467 ( -0.601 4.216 0.000) 4.259 2.493 ( 0.256 -3.157 0.000) 3.168 2.493 ( 0.256 3.157 0.000) 3.168 2.553 ( -1.282 -1.339 0.000) 1.854 2.553 ( -1.282 1.339 0.000) 1.854 2.582 ( -0.487 -2.469 0.000) 2.516 2.582 ( -0.487 2.469 0.000) 2.516 2.664 ( -0.154 -2.344 0.000) 2.349 2.664 ( -0.154 2.344 0.000) 2.349 2.666 ( -2.746 -6.143 0.000) 6.729 2.666 ( -2.746 6.143 0.000) 6.729 2.693 ( 0.067 -4.860 0.000) 4.861 2.693 ( 0.067 4.860 0.000) 4.861 2.734 ( -2.894 -1.057 0.000) 3.081 2.734 ( -2.894 1.057 0.000) 3.081 2.808 ( -1.145 -2.960 0.000) 3.174 2.808 ( -1.145 2.960 0.000) 3.174 2.813 ( -0.561 -4.272 0.000) 4.308 2.813 ( -0.561 4.272 0.000) 4.308 2.985 ( 0.715 -1.392 0.000) 1.565 2.985 ( 0.715 1.392 0.000) 1.565 3.003 ( 0.717 -1.303 0.000) 1.488 3.003 ( 0.717 1.303 0.000) 1.488 3.085 ( 2.443 -3.031 0.000) 3.893 3.085 ( 2.443 3.031 0.000) 3.893 3.106 ( 1.408 -1.829 0.000) 2.308 3.106 ( 1.408 1.829 0.000) 2.308 3.131 ( -1.251 -1.475 0.000) 1.934 3.131 ( -1.251 1.475 0.000) 1.934 3.143 ( -0.608 -3.470 0.000) 3.523 3.143 ( -0.608 3.470 0.000) 3.523 3.224 ( 1.357 -2.465 0.000) 2.814 3.224 ( 1.357 2.465 0.000) 2.814 3.238 ( -1.622 -1.963 0.000) 2.547 3.238 ( -1.622 1.963 0.000) 2.547 3.321 ( -3.835 -0.917 0.000) 3.943 3.321 ( -3.835 0.917 0.000) 3.943 3.344 ( -0.700 -2.679 0.000) 2.769 3.344 ( -0.700 2.679 0.000) 2.769 3.411 ( 2.173 -0.241 0.000) 2.186 3.411 ( 2.173 0.241 0.000) 2.186 3.453 ( -0.016 -2.878 0.000) 2.878 3.453 ( -0.016 2.878 0.000) 2.878 3.601 ( 2.643 -3.060 0.000) 4.043 3.601 ( 2.643 3.060 0.000) 4.043 3.633 ( 3.011 -2.812 0.000) 4.120 3.633 ( 3.011 2.812 0.000) 4.120 3.828 ( -2.003 -4.943 0.000) 5.333 3.828 ( -2.003 4.943 0.000) 5.333 3.836 ( -3.526 -3.547 0.000) 5.001 3.836 ( -3.526 3.547 0.000) 5.001 4.974 ( -5.551 -1.435 0.000) 5.733 4.974 ( -5.551 1.435 0.000) 5.733 4.994 ( -6.542 -1.411 0.000) 6.693 4.994 ( -6.542 1.411 0.000) 6.693 5.033 ( -3.755 -0.981 0.000) 3.881 5.033 ( -3.755 0.981 0.000) 3.881 5.044 ( -6.126 -0.569 0.000) 6.153 5.044 ( -6.126 0.569 0.000) 6.153 5.130 ( 2.703 -0.167 0.000) 2.708 5.130 ( 2.703 0.167 0.000) 2.708 5.205 ( -1.075 -1.562 0.000) 1.896 5.205 ( -1.075 1.562 0.000) 1.896 5.297 ( 3.711 -0.639 0.000) 3.765 5.297 ( 3.711 0.639 0.000) 3.765 5.409 ( -2.808 -7.096 0.000) 7.631 5.409 ( -2.808 7.096 0.000) 7.631 6.182 ( 4.529 -6.315 0.000) 7.771 6.182 ( 4.529 6.315 0.000) 7.771 6.205 ( 5.313 -2.779 0.000) 5.996 6.205 ( 5.313 2.779 0.000) 5.996 6.206 ( 5.734 -5.996 0.000) 8.297 6.206 ( 5.734 5.996 0.000) 8.297 6.329 ( 6.177 -6.259 0.000) 8.793 6.329 ( 6.177 6.259 0.000) 8.793 6.978 ( 4.552 -1.945 0.000) 4.950 6.978 ( 4.552 1.945 0.000) 4.950 7.129 ( -1.765 -7.012 0.000) 7.231 7.129 ( -1.765 7.012 0.000) 7.231 7.374 ( -1.061 -1.532 0.000) 1.864 7.374 ( -1.061 1.532 0.000) 1.864 7.465 ( -3.544 -1.948 0.000) 4.044 7.465 ( -3.544 1.948 0.000) 4.044 7.706 ( 7.609 -4.370 0.000) 8.775 7.706 ( 7.609 4.370 0.000) 8.775 7.831 ( 5.472 -6.913 0.000) 8.817 7.831 ( 5.472 6.913 0.000) 8.817 8.055 ( 2.351 -3.473 0.000) 4.194 8.055 ( 2.351 3.473 0.000) 4.194 8.117 ( -1.093 -8.800 0.000) 8.868 8.117 ( -1.093 8.800 0.000) 8.868 8.491 ( -1.958 -3.186 0.000) 3.739 8.491 ( -1.958 3.186 0.000) 3.739 8.575 ( -7.417 -0.823 0.000) 7.462 8.575 ( -7.417 0.823 0.000) 7.462 8.773 ( -6.602 -2.667 0.000) 7.120 8.773 ( -6.602 2.667 0.000) 7.120 8.836 ( -8.026 -2.101 0.000) 8.296 8.836 ( -8.026 2.101 0.000) 8.296 11.256 ( 1.300 -0.375 0.000) 1.353 11.256 ( 1.300 0.375 0.000) 1.353 11.420 ( -1.956 -1.956 0.000) 2.766 11.420 ( -1.956 1.956 0.000) 2.766 11.433 ( 1.496 -6.174 0.000) 6.352 11.433 ( 1.496 6.174 0.000) 6.352 11.553 ( -0.818 -9.520 0.000) 9.555 11.553 ( -0.818 9.520 0.000) 9.555 11.852 ( 9.276 -4.852 0.000) 10.468 11.852 ( 9.276 4.852 0.000) 10.468 11.903 ( 8.460 -9.644 0.000) 12.829 11.903 ( 8.460 9.644 0.000) 12.829 12.369 ( 10.753 -3.786 0.000) 11.400 12.369 ( 10.753 3.786 0.000) 11.400 12.674 ( -2.272 -16.341 0.000) 16.498 12.674 ( -2.272 16.341 0.000) 16.498 13.541 ( 3.283 -2.393 0.000) 4.062 13.541 ( 3.283 2.393 0.000) 4.062 13.725 ( -2.459 -4.541 0.000) 5.163 13.725 ( -2.459 4.541 0.000) 5.163 13.842 ( -6.372 -3.055 0.000) 7.066 13.842 ( -6.372 3.055 0.000) 7.066 13.931 ( -8.027 -1.548 0.000) 8.174 13.931 ( -8.027 1.548 0.000) 8.174 ======================= Grid point 20 (12/24) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 9.734 -4.399 0.000) 10.681 1.036 ( 9.734 4.399 0.000) 10.681 1.040 ( 7.961 -3.831 0.000) 8.835 1.040 ( 7.961 3.831 0.000) 8.835 1.070 ( 6.143 -3.926 0.000) 7.290 1.070 ( 6.143 3.926 0.000) 7.290 1.154 ( -0.290 -5.294 0.000) 5.302 1.154 ( -0.290 5.294 0.000) 5.302 1.201 ( -3.136 -1.839 0.000) 3.636 1.201 ( -3.136 1.839 0.000) 3.636 1.210 ( 1.175 -4.599 0.000) 4.747 1.210 ( 1.175 4.599 0.000) 4.747 1.297 ( -1.413 -2.044 0.000) 2.485 1.297 ( -1.413 2.044 0.000) 2.485 1.349 ( -0.485 -4.676 0.000) 4.701 1.349 ( -0.485 4.676 0.000) 4.701 1.422 ( -2.042 -3.355 0.000) 3.928 1.422 ( -2.042 3.355 0.000) 3.928 1.437 ( -3.740 -0.188 0.000) 3.744 1.437 ( -3.740 0.188 0.000) 3.744 1.477 ( 0.847 -1.678 0.000) 1.879 1.477 ( 0.847 1.678 0.000) 1.879 1.528 ( -2.002 -3.798 0.000) 4.293 1.528 ( -2.002 3.798 0.000) 4.293 1.567 ( 0.401 -3.713 0.000) 3.735 1.567 ( 0.401 3.713 0.000) 3.735 1.583 ( -0.080 -2.267 0.000) 2.268 1.583 ( -0.080 2.267 0.000) 2.268 1.657 ( 2.172 -0.448 0.000) 2.217 1.657 ( 2.172 0.448 0.000) 2.217 1.696 ( -1.165 -2.359 0.000) 2.631 1.696 ( -1.165 2.359 0.000) 2.631 1.732 ( 2.536 -1.238 0.000) 2.822 1.732 ( 2.536 1.238 0.000) 2.822 1.767 ( 1.794 -4.283 0.000) 4.643 1.767 ( 1.794 4.283 0.000) 4.643 1.786 ( -0.277 -2.272 0.000) 2.289 1.786 ( -0.277 2.272 0.000) 2.289 1.812 ( -3.917 -1.386 0.000) 4.155 1.812 ( -3.917 1.386 0.000) 4.155 1.874 ( -1.066 -2.947 0.000) 3.134 1.874 ( -1.066 2.947 0.000) 3.134 1.892 ( -2.945 -3.721 0.000) 4.745 1.892 ( -2.945 3.721 0.000) 4.745 1.945 ( -0.012 -5.368 0.000) 5.368 1.945 ( -0.012 5.368 0.000) 5.368 1.956 ( -1.041 -4.105 0.000) 4.235 1.956 ( -1.041 4.105 0.000) 4.235 2.091 ( -1.199 -2.031 0.000) 2.358 2.091 ( -1.199 2.031 0.000) 2.358 2.094 ( 0.580 -4.262 0.000) 4.301 2.094 ( 0.580 4.262 0.000) 4.301 2.114 ( 0.751 -4.142 0.000) 4.210 2.114 ( 0.751 4.142 0.000) 4.210 2.147 ( -0.782 -1.763 0.000) 1.929 2.147 ( -0.782 1.763 0.000) 1.929 2.189 ( 0.586 -5.000 0.000) 5.034 2.189 ( 0.586 5.000 0.000) 5.034 2.201 ( -0.715 -1.019 0.000) 1.245 2.201 ( -0.715 1.019 0.000) 1.245 2.251 ( 1.707 -2.039 0.000) 2.659 2.251 ( 1.707 2.039 0.000) 2.659 2.259 ( 0.487 -4.239 0.000) 4.267 2.259 ( 0.487 4.239 0.000) 4.267 2.310 ( 1.324 -2.306 0.000) 2.659 2.310 ( 1.324 2.306 0.000) 2.659 2.344 ( -1.927 -2.261 0.000) 2.971 2.344 ( -1.927 2.261 0.000) 2.971 2.484 ( 2.070 -1.937 0.000) 2.835 2.484 ( 2.070 1.937 0.000) 2.835 2.491 ( 0.030 -2.848 0.000) 2.848 2.491 ( 0.030 2.848 0.000) 2.848 2.546 ( 0.259 -1.189 0.000) 1.217 2.546 ( 0.259 1.189 0.000) 1.217 2.573 ( -0.843 -0.660 0.000) 1.071 2.573 ( -0.843 0.660 0.000) 1.071 2.606 ( -1.176 -2.898 0.000) 3.128 2.606 ( -1.176 2.898 0.000) 3.128 2.638 ( -3.511 -1.994 0.000) 4.038 2.638 ( -3.511 1.994 0.000) 4.038 2.683 ( 0.043 -5.763 0.000) 5.763 2.683 ( 0.043 5.763 0.000) 5.763 2.704 ( -0.950 -4.692 0.000) 4.788 2.704 ( -0.950 4.692 0.000) 4.788 2.847 ( 4.354 -1.772 0.000) 4.701 2.847 ( 4.354 1.772 0.000) 4.701 2.852 ( 4.077 -3.540 0.000) 5.399 2.852 ( 4.077 3.540 0.000) 5.399 2.973 ( -2.713 -2.545 0.000) 3.720 2.973 ( -2.713 2.545 0.000) 3.720 2.982 ( -3.603 -3.764 0.000) 5.211 2.982 ( -3.603 3.764 0.000) 5.211 3.065 ( -1.378 -3.241 0.000) 3.522 3.065 ( -1.378 3.241 0.000) 3.522 3.082 ( -2.200 -1.094 0.000) 2.457 3.082 ( -2.200 1.094 0.000) 2.457 3.136 ( 1.370 -2.622 0.000) 2.958 3.136 ( 1.370 2.622 0.000) 2.958 3.150 ( 0.325 -1.377 0.000) 1.415 3.150 ( 0.325 1.377 0.000) 1.415 3.211 ( -0.704 -0.403 0.000) 0.812 3.211 ( -0.704 0.403 0.000) 0.812 3.211 ( -1.152 -1.348 0.000) 1.773 3.211 ( -1.152 1.348 0.000) 1.773 3.309 ( 1.900 -1.982 0.000) 2.746 3.309 ( 1.900 1.982 0.000) 2.746 3.343 ( -0.676 -2.425 0.000) 2.517 3.343 ( -0.676 2.425 0.000) 2.517 3.454 ( 1.373 -0.602 0.000) 1.499 3.454 ( 1.373 0.602 0.000) 1.499 3.460 ( 0.553 -1.938 0.000) 2.016 3.460 ( 0.553 1.938 0.000) 2.016 3.651 ( 2.094 -2.287 0.000) 3.101 3.651 ( 2.094 2.287 0.000) 3.101 3.677 ( 0.471 -2.335 0.000) 2.382 3.677 ( 0.471 2.335 0.000) 2.382 3.776 ( -1.465 -2.364 0.000) 2.781 3.776 ( -1.465 2.364 0.000) 2.781 3.786 ( -1.728 -3.497 0.000) 3.901 3.786 ( -1.728 3.497 0.000) 3.901 4.869 ( -3.081 -0.852 0.000) 3.197 4.869 ( -3.081 0.852 0.000) 3.197 4.874 ( -3.525 -0.392 0.000) 3.546 4.874 ( -3.525 0.392 0.000) 3.546 4.944 ( -2.692 -0.840 0.000) 2.820 4.944 ( -2.692 0.840 0.000) 2.820 4.947 ( -2.880 -1.194 0.000) 3.118 4.947 ( -2.880 1.194 0.000) 3.118 5.188 ( 1.994 -1.107 0.000) 2.281 5.188 ( 1.994 1.107 0.000) 2.281 5.206 ( 0.094 -1.445 0.000) 1.448 5.206 ( 0.094 1.445 0.000) 1.448 5.358 ( 1.880 -2.470 0.000) 3.104 5.358 ( 1.880 2.470 0.000) 3.104 5.381 ( -0.689 -4.451 0.000) 4.504 5.381 ( -0.689 4.451 0.000) 4.504 6.270 ( 2.995 -5.834 0.000) 6.558 6.270 ( 2.995 5.834 0.000) 6.558 6.284 ( 1.802 -3.973 0.000) 4.362 6.284 ( 1.802 3.973 0.000) 4.362 6.335 ( 5.577 -6.214 0.000) 8.350 6.335 ( 5.577 6.214 0.000) 8.350 6.401 ( 0.009 -5.543 0.000) 5.543 6.401 ( 0.009 5.543 0.000) 5.543 7.056 ( 2.815 -3.059 0.000) 4.157 7.056 ( 2.815 3.059 0.000) 4.157 7.097 ( -1.384 -5.290 0.000) 5.468 7.097 ( -1.384 5.290 0.000) 5.468 7.365 ( 0.278 -2.229 0.000) 2.246 7.365 ( 0.278 2.229 0.000) 2.246 7.394 ( -2.576 -3.113 0.000) 4.040 7.394 ( -2.576 3.113 0.000) 4.040 7.839 ( 4.153 -5.530 0.000) 6.916 7.839 ( 4.153 5.530 0.000) 6.916 7.878 ( -0.112 -6.434 0.000) 6.435 7.878 ( -0.112 6.434 0.000) 6.435 8.089 ( -0.765 -6.812 0.000) 6.855 8.089 ( -0.765 6.812 0.000) 6.855 8.090 ( 0.223 -7.552 0.000) 7.555 8.090 ( 0.223 7.552 0.000) 7.555 8.477 ( 0.047 -3.901 0.000) 3.901 8.477 ( 0.047 3.901 0.000) 3.901 8.482 ( -1.329 -2.845 0.000) 3.140 8.482 ( -1.329 2.845 0.000) 3.140 8.666 ( -2.618 -2.316 0.000) 3.495 8.666 ( -2.618 2.316 0.000) 3.495 8.692 ( -4.864 -0.776 0.000) 4.926 8.692 ( -4.864 0.776 0.000) 4.926 11.301 ( 2.698 -0.889 0.000) 2.841 11.301 ( 2.698 0.889 0.000) 2.841 11.362 ( -3.052 -1.371 0.000) 3.346 11.362 ( -3.052 1.371 0.000) 3.346 11.459 ( 1.578 -1.286 0.000) 2.035 11.459 ( 1.578 1.286 0.000) 2.035 11.509 ( -2.870 -6.011 0.000) 6.661 11.509 ( -2.870 6.011 0.000) 6.661 12.022 ( 5.463 -2.382 0.000) 5.959 12.022 ( 5.463 2.382 0.000) 5.959 12.041 ( 3.621 -6.594 0.000) 7.523 12.041 ( 3.621 6.594 0.000) 7.523 12.546 ( 5.954 -1.256 0.000) 6.085 12.546 ( 5.954 1.256 0.000) 6.085 12.630 ( -2.533 -10.162 0.000) 10.473 12.630 ( -2.533 10.162 0.000) 10.473 13.627 ( 4.919 -2.305 0.000) 5.432 13.627 ( 4.919 2.305 0.000) 5.432 13.695 ( 0.208 -3.232 0.000) 3.239 13.695 ( 0.208 3.232 0.000) 3.239 13.727 ( -4.427 -2.715 0.000) 5.194 13.727 ( -4.427 2.715 0.000) 5.194 13.768 ( -6.849 -1.978 0.000) 7.129 13.768 ( -6.849 1.978 0.000) 7.129 ======================= Grid point 35 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 0.000 0.000 13.350) 13.350 0.234 ( 0.000 0.000 13.492) 13.492 0.434 ( 0.000 0.000 -0.226) 0.226 0.447 ( 0.000 0.000 -11.298) 11.298 0.498 ( 0.000 0.000 13.523) 13.523 0.888 ( 0.000 0.000 -20.019) 20.019 0.895 ( 0.000 0.000 6.404) 6.404 0.951 ( 0.000 0.000 12.476) 12.476 0.973 ( 0.000 0.000 13.834) 13.834 0.983 ( 0.000 0.000 -3.620) 3.620 1.127 ( 0.000 0.000 -7.130) 7.130 1.148 ( 0.000 0.000 1.100) 1.100 1.183 ( 0.000 0.000 -2.346) 2.346 1.215 ( 0.000 0.000 3.670) 3.670 1.229 ( 0.000 0.000 4.428) 4.428 1.240 ( 0.000 0.000 -14.356) 14.356 1.296 ( 0.000 0.000 -6.735) 6.735 1.338 ( 0.000 0.000 -8.140) 8.140 1.390 ( 0.000 0.000 3.346) 3.346 1.457 ( 0.000 0.000 -3.960) 3.960 1.518 ( 0.000 0.000 1.127) 1.127 1.543 ( 0.000 0.000 -1.709) 1.709 1.545 ( 0.000 0.000 1.018) 1.018 1.548 ( 0.000 0.000 0.488) 0.488 1.614 ( 0.000 0.000 0.939) 0.939 1.614 ( 0.000 0.000 3.416) 3.416 1.633 ( 0.000 0.000 -1.168) 1.168 1.639 ( 0.000 0.000 -1.018) 1.018 1.677 ( 0.000 0.000 2.128) 2.128 1.686 ( 0.000 0.000 1.092) 1.092 1.692 ( 0.000 0.000 2.628) 2.628 1.725 ( 0.000 0.000 0.476) 0.476 1.733 ( 0.000 0.000 -0.597) 0.597 1.734 ( 0.000 0.000 -1.633) 1.633 1.774 ( 0.000 0.000 1.527) 1.527 1.838 ( 0.000 0.000 -4.658) 4.658 1.845 ( 0.000 0.000 1.466) 1.466 1.876 ( 0.000 0.000 -2.140) 2.140 1.903 ( 0.000 0.000 5.023) 5.023 1.949 ( 0.000 0.000 -0.059) 0.059 1.960 ( 0.000 0.000 1.132) 1.132 1.976 ( 0.000 0.000 3.498) 3.498 1.977 ( 0.000 0.000 0.622) 0.622 1.981 ( 0.000 0.000 -1.776) 1.776 2.003 ( 0.000 0.000 -2.019) 2.019 2.015 ( 0.000 0.000 -1.843) 1.843 2.015 ( 0.000 0.000 1.419) 1.419 2.034 ( 0.000 0.000 -1.046) 1.046 2.053 ( 0.000 0.000 1.153) 1.153 2.060 ( 0.000 0.000 -0.107) 0.107 2.061 ( 0.000 0.000 1.425) 1.425 2.099 ( 0.000 0.000 4.635) 4.635 2.105 ( 0.000 0.000 -1.019) 1.019 2.127 ( 0.000 0.000 0.725) 0.725 2.164 ( 0.000 0.000 1.122) 1.122 2.196 ( 0.000 0.000 -2.591) 2.591 2.202 ( 0.000 0.000 6.622) 6.622 2.204 ( 0.000 0.000 2.652) 2.652 2.239 ( 0.000 0.000 0.299) 0.299 2.266 ( 0.000 0.000 -2.749) 2.749 2.267 ( 0.000 0.000 -1.454) 1.454 2.308 ( 0.000 0.000 -2.237) 2.237 2.313 ( 0.000 0.000 1.689) 1.689 2.331 ( 0.000 0.000 2.502) 2.502 2.331 ( 0.000 0.000 3.398) 3.398 2.351 ( 0.000 0.000 1.840) 1.840 2.392 ( 0.000 0.000 -1.857) 1.857 2.422 ( 0.000 0.000 -2.365) 2.365 2.431 ( 0.000 0.000 -2.740) 2.740 2.451 ( 0.000 0.000 -0.096) 0.096 2.470 ( 0.000 0.000 -0.772) 0.772 2.474 ( 0.000 0.000 -2.185) 2.185 2.493 ( 0.000 0.000 -1.972) 1.972 2.494 ( 0.000 0.000 -8.131) 8.131 2.542 ( 0.000 0.000 1.807) 1.807 2.572 ( 0.000 0.000 -1.431) 1.431 2.621 ( 0.000 0.000 2.978) 2.978 2.650 ( 0.000 0.000 4.833) 4.833 2.657 ( 0.000 0.000 -0.738) 0.738 2.721 ( 0.000 0.000 2.965) 2.965 2.726 ( 0.000 0.000 2.122) 2.122 2.728 ( 0.000 0.000 -4.967) 4.967 2.849 ( 0.000 0.000 0.707) 0.707 2.878 ( 0.000 0.000 -2.632) 2.632 2.878 ( 0.000 0.000 1.540) 1.540 2.918 ( 0.000 0.000 -2.604) 2.604 2.929 ( 0.000 0.000 -0.923) 0.923 2.938 ( 0.000 0.000 -0.819) 0.819 2.940 ( 0.000 0.000 0.576) 0.576 2.942 ( 0.000 0.000 0.426) 0.426 2.980 ( 0.000 0.000 -3.178) 3.178 2.982 ( 0.000 0.000 -1.834) 1.834 2.999 ( 0.000 0.000 2.210) 2.210 3.039 ( 0.000 0.000 -2.472) 2.472 3.057 ( 0.000 0.000 1.003) 1.003 3.062 ( 0.000 0.000 0.557) 0.557 3.089 ( 0.000 0.000 7.696) 7.696 3.140 ( 0.000 0.000 1.839) 1.839 3.182 ( 0.000 0.000 -1.731) 1.731 3.208 ( 0.000 0.000 -4.565) 4.565 3.262 ( 0.000 0.000 3.774) 3.774 3.285 ( 0.000 0.000 0.509) 0.509 3.296 ( 0.000 0.000 1.578) 1.578 3.302 ( 0.000 0.000 1.739) 1.739 3.325 ( 0.000 0.000 -1.506) 1.506 3.330 ( 0.000 0.000 -1.367) 1.367 3.415 ( 0.000 0.000 0.373) 0.373 3.421 ( 0.000 0.000 -0.327) 0.327 3.435 ( 0.000 0.000 0.515) 0.515 3.444 ( 0.000 0.000 -0.500) 0.500 3.491 ( 0.000 0.000 1.624) 1.624 3.510 ( 0.000 0.000 0.226) 0.226 3.514 ( 0.000 0.000 -0.219) 0.219 3.542 ( 0.000 0.000 -3.361) 3.361 3.570 ( 0.000 0.000 -0.223) 0.223 3.570 ( 0.000 0.000 -0.118) 0.118 3.771 ( 0.000 0.000 1.064) 1.064 3.790 ( 0.000 0.000 -0.988) 0.988 3.954 ( 0.000 0.000 0.559) 0.559 3.961 ( 0.000 0.000 -0.139) 0.139 4.901 ( 0.000 0.000 0.006) 0.006 4.904 ( 0.000 0.000 -0.442) 0.442 4.963 ( 0.000 0.000 2.357) 2.357 4.976 ( 0.000 0.000 1.430) 1.430 4.999 ( 0.000 0.000 -1.025) 1.025 5.003 ( 0.000 0.000 -2.015) 2.015 5.109 ( 0.000 0.000 2.429) 2.429 5.169 ( 0.000 0.000 -4.209) 4.209 5.234 ( 0.000 0.000 1.201) 1.201 5.260 ( 0.000 0.000 -1.778) 1.778 5.267 ( 0.000 0.000 0.296) 0.296 5.274 ( 0.000 0.000 -0.534) 0.534 5.319 ( 0.000 0.000 1.383) 1.383 5.337 ( 0.000 0.000 -0.725) 0.725 5.551 ( 0.000 0.000 6.581) 6.581 5.653 ( 0.000 0.000 -4.577) 4.577 5.955 ( 0.000 0.000 1.997) 1.997 5.988 ( 0.000 0.000 -1.235) 1.235 6.040 ( 0.000 0.000 0.889) 0.889 6.073 ( 0.000 0.000 0.076) 0.076 6.075 ( 0.000 0.000 -0.138) 0.138 6.077 ( 0.000 0.000 -3.611) 3.611 6.286 ( 0.000 0.000 0.556) 0.556 6.296 ( 0.000 0.000 -0.538) 0.538 6.943 ( 0.000 0.000 7.489) 7.489 7.073 ( 0.000 0.000 -6.739) 6.739 7.089 ( 0.000 0.000 3.049) 3.049 7.130 ( 0.000 0.000 3.261) 3.261 7.149 ( 0.000 0.000 -3.545) 3.545 7.199 ( 0.000 0.000 -3.951) 3.951 7.483 ( 0.000 0.000 4.080) 4.080 7.526 ( 0.000 0.000 -0.802) 0.802 7.531 ( 0.000 0.000 -0.741) 0.741 7.557 ( 0.000 0.000 -3.021) 3.021 7.682 ( 0.000 0.000 0.187) 0.187 7.714 ( 0.000 0.000 -2.279) 2.279 7.793 ( 0.000 0.000 8.691) 8.691 7.924 ( 0.000 0.000 -5.994) 5.994 8.209 ( 0.000 0.000 6.694) 6.694 8.305 ( 0.000 0.000 -3.393) 3.393 8.481 ( 0.000 0.000 4.487) 4.487 8.587 ( 0.000 0.000 -6.434) 6.434 8.839 ( 0.000 0.000 1.474) 1.474 8.868 ( 0.000 0.000 -1.667) 1.667 8.913 ( 0.000 0.000 1.324) 1.324 8.933 ( 0.000 0.000 -0.758) 0.758 9.147 ( 0.000 0.000 1.738) 1.738 9.177 ( 0.000 0.000 -1.482) 1.482 11.322 ( 0.000 0.000 0.884) 0.884 11.343 ( 0.000 0.000 -1.506) 1.506 11.350 ( 0.000 0.000 4.100) 4.100 11.398 ( 0.000 0.000 1.374) 1.374 11.416 ( 0.000 0.000 -0.746) 0.746 11.430 ( 0.000 0.000 -4.591) 4.591 11.495 ( 0.000 0.000 1.336) 1.336 11.523 ( 0.000 0.000 -1.715) 1.715 11.533 ( 0.000 0.000 0.369) 0.369 11.537 ( 0.000 0.000 0.053) 0.053 11.791 ( 0.000 0.000 1.770) 1.770 11.795 ( 0.000 0.000 2.022) 2.022 11.829 ( 0.000 0.000 -1.651) 1.651 11.836 ( 0.000 0.000 -3.409) 3.409 12.324 ( 0.000 0.000 6.127) 6.127 12.419 ( 0.000 0.000 -4.345) 4.345 13.456 ( 0.000 0.000 5.003) 5.003 13.560 ( 0.000 0.000 -6.333) 6.333 13.974 ( 0.000 0.000 1.427) 1.427 14.005 ( 0.000 0.000 -1.994) 1.994 14.034 ( 0.000 0.000 3.585) 3.585 14.088 ( 0.000 0.000 -2.370) 2.370 14.151 ( 0.000 0.000 1.938) 1.938 14.181 ( 0.000 0.000 -1.370) 1.370 ======================= Grid point 36 (14/24) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 12.332 0.000 7.474) 14.420 0.433 ( 10.410 0.000 12.032) 15.910 0.548 ( 8.667 0.000 -10.359) 13.507 0.635 ( 10.742 0.000 -11.426) 15.682 0.743 ( 21.111 0.000 12.061) 24.314 0.924 ( 9.340 0.000 -1.097) 9.405 0.983 ( 3.360 0.000 11.070) 11.568 0.998 ( 2.679 0.000 11.577) 11.883 1.051 ( 8.149 0.000 -6.103) 10.181 1.072 ( 7.144 0.000 -2.290) 7.502 1.153 ( 2.171 0.000 -4.713) 5.189 1.209 ( 0.555 0.000 -8.403) 8.421 1.214 ( 1.272 0.000 0.247) 1.296 1.227 ( 5.966 0.000 1.935) 6.271 1.258 ( -2.296 0.000 -3.226) 3.960 1.275 ( 3.701 0.000 3.485) 5.083 1.289 ( 4.353 0.000 -6.359) 7.706 1.363 ( 1.353 0.000 -6.440) 6.581 1.419 ( 2.736 0.000 1.702) 3.222 1.469 ( -0.428 0.000 -3.089) 3.118 1.502 ( -2.688 0.000 0.690) 2.775 1.512 ( -1.830 0.000 -0.316) 1.857 1.559 ( 0.729 0.000 0.598) 0.943 1.564 ( -0.474 0.000 -0.085) 0.481 1.570 ( -2.488 0.000 1.263) 2.790 1.593 ( -3.534 0.000 -0.826) 3.630 1.612 ( -2.333 0.000 2.706) 3.573 1.617 ( -4.818 0.000 2.532) 5.443 1.626 ( -1.050 0.000 -0.622) 1.221 1.639 ( 0.077 0.000 -0.770) 0.774 1.664 ( -0.101 0.000 -1.785) 1.788 1.683 ( -2.603 0.000 -1.981) 3.271 1.749 ( -0.914 0.000 1.213) 1.519 1.763 ( 1.964 0.000 -0.383) 2.001 1.778 ( -3.718 0.000 0.506) 3.753 1.791 ( -0.773 0.000 -0.060) 0.775 1.831 ( -3.932 0.000 1.384) 4.168 1.876 ( -1.281 0.000 -3.320) 3.559 1.896 ( 0.193 0.000 1.998) 2.007 1.907 ( -3.252 0.000 3.616) 4.863 1.929 ( -1.599 0.000 -1.911) 2.492 1.946 ( 1.187 0.000 -0.544) 1.305 1.964 ( -1.379 0.000 0.658) 1.528 1.978 ( -1.616 0.000 -1.151) 1.984 2.009 ( -0.926 0.000 -1.562) 1.816 2.016 ( 0.566 0.000 -2.251) 2.322 2.036 ( 0.348 0.000 1.068) 1.123 2.043 ( -0.175 0.000 1.233) 1.245 2.060 ( 2.059 0.000 1.233) 2.400 2.060 ( -0.207 0.000 1.515) 1.529 2.074 ( -0.737 0.000 1.128) 1.347 2.095 ( 1.258 0.000 -1.621) 2.052 2.131 ( 1.479 0.000 2.663) 3.046 2.140 ( -1.266 0.000 1.426) 1.907 2.155 ( 1.365 0.000 -0.464) 1.442 2.171 ( -1.548 0.000 0.669) 1.687 2.185 ( -2.724 0.000 1.983) 3.369 2.217 ( -0.433 0.000 1.018) 1.106 2.232 ( 0.276 0.000 -0.160) 0.319 2.237 ( -2.258 0.000 -3.096) 3.832 2.296 ( -1.795 0.000 5.203) 5.504 2.302 ( 1.249 0.000 1.356) 1.844 2.326 ( -1.002 0.000 2.516) 2.709 2.331 ( 0.205 0.000 -1.905) 1.916 2.345 ( 0.125 0.000 1.392) 1.398 2.357 ( -2.686 0.000 -1.182) 2.935 2.377 ( 2.290 0.000 -1.202) 2.586 2.378 ( -1.856 0.000 -3.646) 4.091 2.418 ( 1.560 0.000 0.694) 1.707 2.446 ( -0.195 0.000 0.539) 0.573 2.465 ( 0.111 0.000 0.391) 0.407 2.472 ( -1.424 0.000 -0.401) 1.479 2.498 ( 1.351 0.000 -1.734) 2.198 2.526 ( 3.296 0.000 -4.344) 5.453 2.560 ( 2.164 0.000 2.378) 3.215 2.578 ( -0.747 0.000 1.189) 1.404 2.595 ( 1.383 0.000 -1.445) 2.000 2.598 ( 0.521 0.000 -1.801) 1.875 2.649 ( -3.675 0.000 0.310) 3.688 2.656 ( -1.082 0.000 -1.529) 1.873 2.735 ( -7.078 0.000 3.079) 7.719 2.779 ( -8.160 0.000 -1.572) 8.310 2.780 ( 0.827 0.000 3.181) 3.287 2.843 ( 2.141 0.000 -0.061) 2.142 2.848 ( 0.607 0.000 -0.024) 0.607 2.848 ( -1.010 0.000 -3.746) 3.880 2.907 ( -2.202 0.000 0.380) 2.234 2.934 ( 0.420 0.000 -2.434) 2.470 2.963 ( 0.783 0.000 0.772) 1.100 2.982 ( 0.760 0.000 -0.853) 1.142 2.988 ( -0.581 0.000 -0.036) 0.583 3.010 ( -0.640 0.000 -3.323) 3.384 3.021 ( -0.434 0.000 3.108) 3.138 3.066 ( 0.974 0.000 -1.951) 2.181 3.082 ( 1.575 0.000 4.032) 4.328 3.083 ( 3.377 0.000 0.817) 3.475 3.113 ( 3.329 0.000 2.647) 4.253 3.159 ( 2.016 0.000 2.256) 3.026 3.202 ( 1.892 0.000 -1.930) 2.703 3.203 ( -0.018 0.000 -4.132) 4.132 3.232 ( -2.539 0.000 1.900) 3.171 3.273 ( -1.949 0.000 -2.288) 3.006 3.291 ( 1.255 0.000 4.627) 4.794 3.322 ( -1.664 0.000 0.007) 1.664 3.323 ( 1.075 0.000 -1.002) 1.469 3.339 ( -0.239 0.000 -0.720) 0.759 3.414 ( -1.090 0.000 0.861) 1.389 3.422 ( -0.060 0.000 -0.115) 0.129 3.441 ( 0.489 0.000 0.205) 0.530 3.444 ( -0.021 0.000 -0.090) 0.092 3.481 ( -1.060 0.000 0.608) 1.222 3.491 ( -1.814 0.000 0.461) 1.871 3.499 ( -0.867 0.000 -0.512) 1.007 3.516 ( -2.270 0.000 -2.486) 3.366 3.565 ( -0.544 0.000 1.264) 1.376 3.587 ( 1.637 0.000 -1.130) 1.989 3.694 ( -1.512 0.000 3.392) 3.713 3.740 ( -3.176 0.000 -1.788) 3.645 3.949 ( -1.138 0.000 0.256) 1.167 3.950 ( -0.501 0.000 0.160) 0.526 4.940 ( 2.993 0.000 -0.166) 2.998 4.940 ( 3.109 0.000 -0.158) 3.113 4.998 ( 2.357 0.000 1.671) 2.889 5.001 ( 0.347 0.000 1.747) 1.781 5.049 ( 3.219 0.000 -1.172) 3.426 5.074 ( 1.906 0.000 -3.868) 4.312 5.130 ( 0.074 0.000 2.430) 2.431 5.168 ( -5.285 0.000 1.059) 5.390 5.182 ( -6.089 0.000 -0.356) 6.099 5.192 ( 0.376 0.000 -4.506) 4.522 5.232 ( -3.762 0.000 0.164) 3.765 5.238 ( -2.623 0.000 -0.394) 2.652 5.241 ( -4.021 0.000 0.631) 4.070 5.251 ( -4.916 0.000 -0.460) 4.937 5.510 ( -5.538 0.000 8.452) 10.105 5.640 ( -4.215 0.000 -5.980) 7.316 5.996 ( 1.409 0.000 0.905) 1.674 6.024 ( 0.780 0.000 -1.672) 1.845 6.049 ( 2.763 0.000 1.634) 3.210 6.085 ( 3.445 0.000 -2.267) 4.124 6.179 ( 6.185 0.000 0.011) 6.185 6.226 ( 9.764 0.000 -6.866) 11.936 6.327 ( 3.762 0.000 0.647) 3.817 6.354 ( 5.622 0.000 -4.214) 7.026 6.974 ( 3.047 0.000 4.709) 5.608 6.998 ( -1.745 0.000 2.216) 2.821 7.083 ( -2.049 0.000 11.823) 11.999 7.199 ( 3.502 0.000 -5.293) 6.347 7.231 ( 6.640 0.000 -5.522) 8.636 7.255 ( 3.001 0.000 -5.539) 6.300 7.436 ( -1.420 0.000 3.133) 3.439 7.520 ( 2.082 0.000 -5.397) 5.784 7.548 ( 0.574 0.000 4.427) 4.464 7.620 ( 1.701 0.000 -3.208) 3.631 7.620 ( -3.435 0.000 6.176) 7.067 7.687 ( 1.372 0.000 -1.989) 2.417 7.860 ( 2.803 0.000 8.060) 8.533 7.952 ( 10.572 0.000 -3.137) 11.028 8.331 ( 2.222 0.000 -1.006) 2.439 8.362 ( 2.908 0.000 -2.632) 3.922 8.446 ( -2.706 0.000 4.455) 5.212 8.544 ( -3.558 0.000 -5.663) 6.688 8.714 ( -16.277 0.000 6.398) 17.489 8.757 ( -12.652 0.000 -0.081) 12.652 8.808 ( -2.808 0.000 0.370) 2.832 8.820 ( -3.916 0.000 -1.015) 4.046 8.998 ( -6.160 0.000 5.229) 8.080 9.061 ( -7.360 0.000 -1.821) 7.581 11.164 ( -0.299 0.000 4.372) 4.382 11.234 ( -2.842 0.000 -3.391) 4.425 11.343 ( -1.220 0.000 1.705) 2.096 11.362 ( 1.020 0.000 2.183) 2.409 11.392 ( 0.137 0.000 -0.659) 0.673 11.451 ( 0.543 0.000 -3.712) 3.751 11.479 ( 4.089 0.000 0.013) 4.089 11.496 ( 4.268 0.000 -2.144) 4.776 11.608 ( 1.680 0.000 5.678) 5.922 11.705 ( 2.174 0.000 -5.457) 5.874 11.914 ( 14.067 0.000 3.193) 14.425 11.954 ( 14.579 0.000 -1.525) 14.659 12.126 ( 8.676 0.000 6.963) 11.125 12.259 ( -3.253 0.000 -6.501) 7.269 12.351 ( 8.644 0.000 10.449) 13.561 12.681 ( 22.978 0.000 -32.215) 39.570 13.468 ( 1.092 0.000 4.316) 4.452 13.559 ( -0.113 0.000 -5.609) 5.610 13.883 ( -8.724 0.000 6.171) 10.685 13.945 ( -5.345 0.000 -2.700) 5.988 13.952 ( -9.016 0.000 8.747) 12.562 14.019 ( -3.496 0.000 2.688) 4.410 14.025 ( -6.262 0.000 -1.619) 6.468 14.061 ( -6.140 0.000 -1.097) 6.237 ======================= Grid point 37 (15/24) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 12.619 0.000 3.965) 13.227 0.665 ( 11.679 0.000 7.778) 14.032 0.751 ( 10.035 0.000 -6.724) 12.080 0.821 ( 8.329 0.000 -9.622) 12.726 1.020 ( 2.420 0.000 7.341) 7.729 1.058 ( 2.126 0.000 5.823) 6.199 1.106 ( 0.408 0.000 -0.051) 0.411 1.111 ( -2.165 0.000 -0.353) 2.193 1.170 ( 4.904 0.000 -0.747) 4.961 1.202 ( 0.642 0.000 -0.586) 0.869 1.206 ( -0.649 0.000 -0.764) 1.003 1.231 ( 12.124 0.000 3.824) 12.713 1.266 ( 2.785 0.000 -8.159) 8.621 1.290 ( 6.080 0.000 -1.215) 6.201 1.348 ( 2.803 0.000 0.804) 2.916 1.362 ( 3.106 0.000 -0.714) 3.187 1.374 ( 6.569 0.000 1.726) 6.792 1.415 ( 1.410 0.000 -1.361) 1.959 1.432 ( 2.298 0.000 1.748) 2.887 1.461 ( -2.156 0.000 -1.208) 2.471 1.482 ( 0.040 0.000 2.219) 2.219 1.492 ( -2.405 0.000 -1.025) 2.614 1.496 ( 2.446 0.000 -2.150) 3.256 1.508 ( 2.050 0.000 0.140) 2.055 1.565 ( 0.735 0.000 0.197) 0.761 1.581 ( -0.818 0.000 1.491) 1.701 1.584 ( 2.101 0.000 -1.331) 2.487 1.591 ( 1.146 0.000 0.114) 1.152 1.621 ( 0.511 0.000 -0.979) 1.104 1.629 ( 0.207 0.000 -1.774) 1.786 1.660 ( -0.022 0.000 0.878) 0.879 1.669 ( -1.315 0.000 0.658) 1.470 1.683 ( -1.296 0.000 0.569) 1.415 1.704 ( -2.492 0.000 -1.490) 2.904 1.745 ( -2.673 0.000 3.697) 4.563 1.782 ( 0.170 0.000 1.152) 1.164 1.810 ( 1.858 0.000 0.285) 1.879 1.845 ( -1.286 0.000 -4.462) 4.644 1.851 ( -1.898 0.000 1.518) 2.431 1.897 ( -2.302 0.000 -3.282) 4.009 1.903 ( -1.206 0.000 0.272) 1.236 1.907 ( -2.033 0.000 -1.233) 2.378 1.924 ( -2.198 0.000 1.588) 2.712 1.953 ( -3.150 0.000 -0.344) 3.169 1.979 ( -1.166 0.000 -1.887) 2.219 1.989 ( -3.025 0.000 -1.346) 3.311 2.001 ( -4.446 0.000 -0.207) 4.451 2.002 ( -3.140 0.000 -0.775) 3.234 2.045 ( -2.319 0.000 4.438) 5.008 2.057 ( 0.121 0.000 1.668) 1.672 2.077 ( 0.846 0.000 1.132) 1.413 2.096 ( -0.376 0.000 -2.778) 2.804 2.123 ( 0.331 0.000 -0.645) 0.725 2.129 ( -1.318 0.000 1.624) 2.092 2.149 ( -0.634 0.000 -0.027) 0.635 2.157 ( -0.924 0.000 -0.661) 1.136 2.166 ( -2.465 0.000 0.341) 2.488 2.188 ( 0.112 0.000 -0.794) 0.802 2.245 ( 0.711 0.000 0.481) 0.859 2.252 ( 1.906 0.000 0.381) 1.944 2.269 ( -3.203 0.000 1.345) 3.474 2.282 ( 0.125 0.000 1.895) 1.900 2.300 ( -1.972 0.000 -2.311) 3.038 2.301 ( -0.068 0.000 -1.004) 1.007 2.347 ( 2.019 0.000 0.807) 2.174 2.371 ( -0.004 0.000 -0.479) 0.479 2.375 ( 1.902 0.000 1.562) 2.461 2.400 ( 0.471 0.000 -1.251) 1.337 2.453 ( -0.208 0.000 0.833) 0.858 2.461 ( 0.676 0.000 0.791) 1.040 2.475 ( -0.667 0.000 1.063) 1.254 2.492 ( 0.352 0.000 -0.567) 0.668 2.517 ( -1.535 0.000 1.338) 2.037 2.530 ( 0.137 0.000 1.946) 1.950 2.544 ( -5.459 0.000 -2.268) 5.912 2.572 ( -1.240 0.000 -2.579) 2.861 2.577 ( -0.831 0.000 1.042) 1.333 2.597 ( -0.797 0.000 -1.330) 1.550 2.622 ( -0.426 0.000 1.573) 1.630 2.624 ( 1.725 0.000 1.290) 2.154 2.661 ( 4.814 0.000 0.862) 4.891 2.696 ( -1.093 0.000 -2.631) 2.849 2.792 ( -0.029 0.000 0.446) 0.447 2.805 ( -0.721 0.000 0.507) 0.882 2.860 ( -0.268 0.000 0.831) 0.873 2.869 ( -1.410 0.000 1.360) 1.959 2.886 ( 0.908 0.000 -1.616) 1.853 2.915 ( -2.395 0.000 -2.248) 3.285 2.963 ( -0.501 0.000 0.650) 0.821 2.967 ( -1.359 0.000 0.521) 1.456 2.988 ( -2.132 0.000 0.453) 2.180 2.997 ( -0.704 0.000 -2.859) 2.944 3.000 ( 2.179 0.000 1.469) 2.628 3.067 ( -1.036 0.000 -3.280) 3.440 3.113 ( -0.806 0.000 1.767) 1.942 3.126 ( 0.460 0.000 -0.297) 0.548 3.138 ( -1.160 0.000 3.145) 3.352 3.179 ( -1.784 0.000 -1.416) 2.278 3.210 ( 1.267 0.000 0.755) 1.475 3.233 ( -0.917 0.000 -0.850) 1.251 3.239 ( 3.187 0.000 -0.407) 3.212 3.254 ( 2.388 0.000 -1.731) 2.949 3.276 ( -0.685 0.000 1.374) 1.536 3.301 ( -0.399 0.000 -1.224) 1.287 3.330 ( -5.327 0.000 1.456) 5.522 3.334 ( -1.876 0.000 0.555) 1.957 3.357 ( 3.553 0.000 3.888) 5.267 3.418 ( 0.615 0.000 -1.741) 1.846 3.446 ( 0.173 0.000 0.267) 0.318 3.450 ( 0.112 0.000 -0.493) 0.505 3.464 ( -0.579 0.000 0.549) 0.798 3.471 ( -1.092 0.000 -0.673) 1.283 3.484 ( 0.553 0.000 -0.588) 0.808 3.492 ( -0.711 0.000 -1.302) 1.483 3.538 ( -1.312 0.000 2.641) 2.949 3.581 ( -2.684 0.000 -1.949) 3.317 3.721 ( 2.966 0.000 0.234) 2.976 3.728 ( 2.504 0.000 -0.512) 2.556 3.916 ( -2.031 0.000 0.838) 2.197 3.928 ( -1.733 0.000 -0.431) 1.786 4.923 ( -4.757 0.000 0.685) 4.806 4.930 ( -5.618 0.000 0.162) 5.621 4.946 ( -4.780 0.000 -0.058) 4.781 4.956 ( -6.551 0.000 -0.945) 6.619 5.062 ( -4.819 0.000 1.038) 4.929 5.081 ( -4.639 0.000 -0.999) 4.745 5.084 ( -6.672 0.000 0.686) 6.707 5.090 ( -5.891 0.000 -0.188) 5.894 5.100 ( 1.056 0.000 0.530) 1.182 5.112 ( 1.973 0.000 -0.790) 2.125 5.125 ( 1.602 0.000 1.834) 2.435 5.182 ( 0.428 0.000 -4.812) 4.831 5.271 ( 4.235 0.000 2.539) 4.938 5.316 ( 5.880 0.000 -2.339) 6.328 5.415 ( -2.239 0.000 7.279) 7.616 5.526 ( -4.374 0.000 -5.298) 6.870 6.040 ( 3.636 0.000 0.936) 3.755 6.059 ( 2.979 0.000 -1.087) 3.171 6.156 ( 5.187 0.000 0.590) 5.221 6.165 ( 3.672 0.000 -0.398) 3.693 6.327 ( 7.052 0.000 3.157) 7.726 6.390 ( 6.912 0.000 -2.459) 7.336 6.421 ( 4.393 0.000 1.276) 4.574 6.469 ( 4.161 0.000 -5.818) 7.153 6.990 ( 0.667 0.000 4.897) 4.942 7.052 ( 3.923 0.000 0.243) 3.931 7.061 ( -0.474 0.000 11.844) 11.854 7.248 ( 0.219 0.000 -8.075) 8.078 7.264 ( -0.581 0.000 -4.807) 4.842 7.345 ( 4.334 0.000 -9.802) 10.718 7.420 ( -1.761 0.000 5.543) 5.816 7.549 ( -1.352 0.000 -8.216) 8.326 7.582 ( 3.528 0.000 7.641) 8.417 7.621 ( 2.470 0.000 7.970) 8.344 7.671 ( 4.595 0.000 -2.783) 5.372 7.736 ( 2.683 0.000 -4.916) 5.601 7.992 ( 7.273 0.000 11.416) 13.536 8.167 ( 8.651 0.000 -7.852) 11.683 8.285 ( -4.785 0.000 3.127) 5.716 8.336 ( -3.964 0.000 -2.535) 4.705 8.412 ( -2.694 0.000 1.166) 2.936 8.420 ( -10.574 0.000 4.258) 11.399 8.462 ( -4.817 0.000 -1.551) 5.061 8.498 ( -8.944 0.000 -1.580) 9.083 8.737 ( -3.345 0.000 0.095) 3.347 8.745 ( -2.768 0.000 -0.650) 2.843 8.859 ( -6.934 0.000 0.717) 6.971 8.875 ( -9.253 0.000 -0.930) 9.300 11.252 ( 6.894 0.000 0.265) 6.899 11.263 ( 4.595 0.000 -1.072) 4.719 11.341 ( 0.369 0.000 2.565) 2.591 11.368 ( 0.084 0.000 2.991) 2.993 11.390 ( -0.553 0.000 -2.751) 2.806 11.443 ( -0.960 0.000 -5.281) 5.368 11.595 ( 3.946 0.000 1.299) 4.155 11.600 ( 5.888 0.000 0.068) 5.888 11.691 ( 6.027 0.000 5.679) 8.280 11.786 ( 5.369 0.000 -4.957) 7.307 12.020 ( -5.090 0.000 3.467) 6.159 12.081 ( -9.752 0.000 -3.117) 10.238 12.291 ( 13.902 0.000 -0.362) 13.907 12.306 ( 16.339 0.000 -1.423) 16.401 12.623 ( 10.203 0.000 15.066) 18.196 12.931 ( 2.792 0.000 -20.053) 20.247 13.502 ( 2.176 0.000 2.648) 3.427 13.559 ( 0.310 0.000 -3.720) 3.733 13.726 ( -4.392 0.000 7.306) 8.524 13.800 ( -6.337 0.000 5.207) 8.201 13.814 ( -6.190 0.000 -3.753) 7.239 13.867 ( -7.440 0.000 -1.834) 7.662 13.931 ( -5.077 0.000 0.179) 5.080 13.935 ( -5.951 0.000 -0.285) 5.958 ======================= Grid point 38 (16/24) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 9.552 0.000 3.165) 10.062 0.902 ( 10.309 0.000 1.589) 10.431 0.943 ( 7.522 0.000 -2.265) 7.856 0.981 ( 5.736 0.000 -5.281) 7.797 1.006 ( -1.346 0.000 1.389) 1.934 1.035 ( -2.386 0.000 -1.712) 2.937 1.059 ( -2.688 0.000 1.063) 2.890 1.085 ( -4.434 0.000 -1.850) 4.804 1.117 ( -4.301 0.000 1.618) 4.596 1.131 ( -3.316 0.000 0.390) 3.338 1.157 ( -1.994 0.000 2.063) 2.869 1.173 ( -7.317 0.000 0.089) 7.318 1.361 ( 1.145 0.000 -0.811) 1.403 1.366 ( 0.430 0.000 -1.276) 1.347 1.393 ( -0.925 0.000 1.651) 1.892 1.416 ( -2.917 0.000 -0.247) 2.927 1.437 ( 2.834 0.000 1.826) 3.372 1.466 ( 2.698 0.000 -1.714) 3.196 1.466 ( 1.707 0.000 -0.277) 1.730 1.474 ( 2.742 0.000 -1.287) 3.029 1.543 ( 2.795 0.000 1.729) 3.287 1.554 ( 2.206 0.000 1.129) 2.478 1.555 ( 2.938 0.000 1.041) 3.117 1.570 ( 2.185 0.000 -0.631) 2.274 1.596 ( 1.330 0.000 2.617) 2.936 1.605 ( -0.288 0.000 -0.474) 0.555 1.615 ( 2.684 0.000 -2.292) 3.529 1.637 ( -0.704 0.000 -1.599) 1.747 1.654 ( 2.246 0.000 0.287) 2.265 1.662 ( 1.757 0.000 -0.330) 1.787 1.680 ( 2.591 0.000 1.832) 3.173 1.690 ( 0.622 0.000 1.569) 1.688 1.715 ( 3.153 0.000 -1.684) 3.575 1.717 ( 6.782 0.000 -1.839) 7.027 1.750 ( 4.312 0.000 -0.016) 4.312 1.775 ( -0.217 0.000 -1.921) 1.933 1.821 ( -3.974 0.000 1.526) 4.257 1.826 ( -0.299 0.000 1.345) 1.378 1.828 ( -2.849 0.000 2.007) 3.485 1.841 ( 2.462 0.000 0.133) 2.466 1.849 ( -1.847 0.000 0.068) 1.848 1.870 ( -4.144 0.000 -1.436) 4.386 1.875 ( -3.434 0.000 -0.319) 3.449 1.900 ( -1.424 0.000 -1.798) 2.294 1.922 ( -1.460 0.000 1.826) 2.338 1.928 ( -0.397 0.000 0.749) 0.847 1.943 ( -0.821 0.000 -1.377) 1.604 1.966 ( -0.444 0.000 -3.133) 3.165 2.025 ( -0.287 0.000 5.091) 5.099 2.047 ( -1.073 0.000 0.014) 1.073 2.062 ( -3.340 0.000 -0.377) 3.361 2.084 ( -2.059 0.000 -0.687) 2.171 2.109 ( -0.610 0.000 2.209) 2.292 2.116 ( -0.430 0.000 -0.441) 0.615 2.117 ( -3.120 0.000 1.724) 3.565 2.138 ( -0.446 0.000 2.374) 2.416 2.140 ( -1.327 0.000 -0.940) 1.626 2.153 ( -0.986 0.000 -0.562) 1.135 2.170 ( 0.495 0.000 -2.320) 2.372 2.210 ( -3.717 0.000 -4.365) 5.734 2.273 ( -0.017 0.000 0.477) 0.478 2.283 ( -0.030 0.000 0.186) 0.188 2.287 ( -0.762 0.000 -0.206) 0.789 2.292 ( -0.868 0.000 -1.014) 1.335 2.404 ( 1.381 0.000 0.325) 1.419 2.410 ( 1.535 0.000 0.066) 1.536 2.414 ( 4.088 0.000 -0.089) 4.089 2.422 ( 4.164 0.000 -0.589) 4.206 2.429 ( -0.533 0.000 -0.500) 0.731 2.434 ( -0.806 0.000 -0.549) 0.975 2.469 ( 0.210 0.000 0.954) 0.977 2.478 ( -1.268 0.000 0.379) 1.324 2.514 ( -0.222 0.000 2.070) 2.082 2.544 ( 1.963 0.000 -0.349) 1.993 2.554 ( -3.408 0.000 -0.037) 3.409 2.557 ( 0.846 0.000 -0.838) 1.191 2.561 ( 0.934 0.000 -0.849) 1.262 2.567 ( -0.241 0.000 -1.672) 1.689 2.602 ( -2.061 0.000 0.333) 2.088 2.610 ( -2.940 0.000 -0.870) 3.066 2.716 ( 2.950 0.000 1.565) 3.340 2.750 ( 2.781 0.000 -2.220) 3.559 2.773 ( -2.270 0.000 2.635) 3.478 2.795 ( -0.919 0.000 0.263) 0.956 2.842 ( 0.052 0.000 1.294) 1.295 2.859 ( -0.452 0.000 -0.587) 0.741 2.885 ( -0.311 0.000 1.240) 1.278 2.890 ( -3.505 0.000 0.664) 3.567 2.937 ( 1.980 0.000 3.327) 3.871 2.963 ( 1.461 0.000 0.779) 1.656 2.974 ( -1.100 0.000 -0.186) 1.115 3.000 ( 4.898 0.000 -1.602) 5.153 3.020 ( -2.290 0.000 0.239) 2.303 3.023 ( -1.617 0.000 0.121) 1.621 3.085 ( 0.753 0.000 0.979) 1.235 3.114 ( -6.326 0.000 1.273) 6.453 3.120 ( -0.667 0.000 -0.207) 0.698 3.133 ( 0.994 0.000 -2.821) 2.991 3.166 ( -2.231 0.000 -1.286) 2.576 3.182 ( -4.400 0.000 -1.417) 4.622 3.274 ( 0.554 0.000 1.408) 1.513 3.279 ( 0.463 0.000 1.360) 1.437 3.292 ( 1.477 0.000 -0.614) 1.600 3.306 ( 0.258 0.000 -2.057) 2.074 3.337 ( 3.675 0.000 -1.257) 3.884 3.340 ( 2.861 0.000 -1.464) 3.214 3.397 ( -1.162 0.000 0.488) 1.260 3.410 ( -3.232 0.000 -1.081) 3.408 3.455 ( 1.802 0.000 0.912) 2.020 3.459 ( 1.847 0.000 0.648) 1.957 3.467 ( 0.329 0.000 0.034) 0.331 3.468 ( 0.946 0.000 0.184) 0.964 3.484 ( -0.512 0.000 -0.260) 0.574 3.484 ( 0.269 0.000 0.290) 0.396 3.513 ( -1.523 0.000 0.930) 1.784 3.517 ( -2.787 0.000 0.449) 2.823 3.793 ( 3.609 0.000 0.345) 3.626 3.802 ( 3.865 0.000 -0.610) 3.913 3.863 ( -2.980 0.000 0.759) 3.075 3.877 ( -3.076 0.000 -0.663) 3.147 4.832 ( -2.566 0.000 0.244) 2.578 4.836 ( -2.473 0.000 -0.159) 2.478 4.840 ( -3.379 0.000 0.109) 3.380 4.844 ( -3.262 0.000 -0.291) 3.275 4.958 ( -3.104 0.000 0.842) 3.216 4.962 ( -3.506 0.000 0.813) 3.599 4.974 ( -3.255 0.000 -0.781) 3.347 4.975 ( -3.407 0.000 -0.712) 3.481 5.149 ( 1.747 0.000 1.134) 2.083 5.159 ( 0.794 0.000 1.715) 1.890 5.179 ( 2.328 0.000 -2.265) 3.248 5.199 ( 0.296 0.000 -2.886) 2.901 5.353 ( 2.924 0.000 3.967) 4.929 5.391 ( -0.956 0.000 4.767) 4.862 5.419 ( 3.383 0.000 -3.224) 4.673 5.468 ( -1.889 0.000 -3.755) 4.203 6.144 ( 5.362 0.000 -0.105) 5.363 6.145 ( 4.542 0.000 -0.188) 4.546 6.207 ( -0.471 0.000 0.299) 0.558 6.215 ( -0.412 0.000 -0.573) 0.706 6.445 ( 4.011 0.000 3.275) 5.178 6.482 ( 0.824 0.000 2.095) 2.251 6.501 ( 3.149 0.000 -2.097) 3.783 6.522 ( 0.929 0.000 -2.908) 3.053 7.017 ( 1.662 0.000 5.783) 6.017 7.047 ( -1.018 0.000 7.848) 7.913 7.130 ( 3.454 0.000 -5.266) 6.298 7.199 ( -3.149 0.000 -8.737) 9.287 7.291 ( 2.266 0.000 2.858) 3.647 7.358 ( -3.663 0.000 5.800) 6.860 7.422 ( 3.340 0.000 -10.188) 10.722 7.493 ( -3.327 0.000 -8.856) 9.460 7.656 ( 2.461 0.000 7.506) 7.899 7.668 ( 1.229 0.000 7.282) 7.385 7.759 ( 2.844 0.000 -4.130) 5.015 7.778 ( 0.875 0.000 -4.910) 4.988 8.116 ( 4.238 0.000 10.974) 11.764 8.190 ( -3.800 0.000 7.880) 8.749 8.260 ( -0.518 0.000 -2.637) 2.688 8.275 ( -1.195 0.000 -3.225) 3.439 8.287 ( -1.188 0.000 1.878) 2.222 8.342 ( 0.918 0.000 -5.422) 5.499 8.350 ( -5.474 0.000 0.805) 5.533 8.404 ( -3.390 0.000 -4.551) 5.675 8.695 ( -0.558 0.000 0.686) 0.884 8.710 ( -0.298 0.000 -0.816) 0.868 8.725 ( -4.083 0.000 1.032) 4.211 8.742 ( -3.624 0.000 -0.827) 3.717 11.340 ( 0.984 0.000 1.274) 1.609 11.354 ( 0.923 0.000 0.169) 0.939 11.363 ( -1.324 0.000 -0.661) 1.479 11.363 ( 1.814 0.000 -0.812) 1.987 11.452 ( 4.520 0.000 -0.087) 4.521 11.470 ( 9.348 0.000 -1.435) 9.458 11.588 ( -5.232 0.000 4.071) 6.629 11.642 ( -4.134 0.000 -1.998) 4.591 11.816 ( 4.844 0.000 3.975) 6.266 11.891 ( 3.650 0.000 -4.184) 5.553 11.901 ( -5.354 0.000 1.147) 5.475 11.936 ( -1.815 0.000 -2.531) 3.115 12.563 ( 10.789 0.000 3.363) 11.301 12.630 ( 13.744 0.000 -3.672) 14.226 12.707 ( -2.071 0.000 8.567) 8.813 12.864 ( -8.048 0.000 -8.568) 11.755 13.566 ( 4.193 0.000 0.642) 4.242 13.582 ( 2.088 0.000 -1.084) 2.353 13.652 ( -4.290 0.000 1.585) 4.574 13.681 ( -6.537 0.000 -1.560) 6.720 13.739 ( 1.777 0.000 2.844) 3.354 13.775 ( -0.458 0.000 -1.257) 1.338 13.820 ( -5.098 0.000 0.205) 5.102 13.823 ( -4.337 0.000 -0.164) 4.340 ======================= Grid point 42 (17/24) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 0.000 12.618 8.041) 14.962 0.434 ( 0.000 11.508 10.153) 15.347 0.553 ( 0.000 8.883 -9.060) 12.688 0.574 ( 0.000 11.319 -5.206) 12.459 0.654 ( 0.000 14.123 11.981) 18.521 0.873 ( 0.000 -7.722 12.022) 14.288 0.913 ( 0.000 2.665 -4.128) 4.913 0.959 ( 0.000 5.192 6.581) 8.383 0.998 ( 0.000 -9.836 1.463) 9.944 1.030 ( 0.000 -0.745 -3.722) 3.796 1.051 ( 0.000 5.150 -1.744) 5.438 1.063 ( 0.000 -8.829 -3.370) 9.450 1.073 ( 0.000 -3.741 -5.492) 6.645 1.156 ( 0.000 -3.728 3.745) 5.284 1.182 ( 0.000 4.336 -7.856) 8.973 1.232 ( 0.000 -4.613 -4.836) 6.684 1.330 ( 0.000 -2.098 -4.174) 4.672 1.336 ( 0.000 -5.645 5.315) 7.753 1.352 ( 0.000 1.537 -7.835) 7.985 1.421 ( 0.000 -5.327 -4.038) 6.684 1.518 ( 0.000 -2.784 3.318) 4.332 1.536 ( 0.000 -2.030 -0.029) 2.030 1.541 ( 0.000 -1.523 -0.404) 1.576 1.544 ( 0.000 -1.134 0.286) 1.169 1.579 ( 0.000 -0.994 -0.286) 1.035 1.592 ( 0.000 2.135 -1.248) 2.473 1.613 ( 0.000 0.046 -0.388) 0.391 1.628 ( 0.000 -0.576 -2.503) 2.568 1.670 ( 0.000 -1.448 2.540) 2.924 1.671 ( 0.000 -0.776 4.599) 4.664 1.710 ( 0.000 0.831 -0.304) 0.885 1.712 ( 0.000 -1.904 -1.918) 2.703 1.753 ( 0.000 2.388 0.829) 2.528 1.778 ( 0.000 1.823 -1.761) 2.535 1.779 ( 0.000 2.293 1.478) 2.728 1.828 ( 0.000 0.855 -2.643) 2.777 1.869 ( 0.000 3.439 0.281) 3.450 1.872 ( 0.000 2.554 -0.202) 2.562 1.885 ( 0.000 -2.737 2.550) 3.741 1.912 ( 0.000 -1.336 2.127) 2.512 1.932 ( 0.000 -1.949 -0.043) 1.949 1.952 ( 0.000 -0.024 -1.811) 1.811 1.967 ( 0.000 -3.311 2.017) 3.877 1.996 ( 0.000 -1.367 1.496) 2.027 2.005 ( 0.000 -2.031 2.806) 3.464 2.006 ( 0.000 -0.148 2.143) 2.148 2.028 ( 0.000 2.909 0.101) 2.910 2.042 ( 0.000 -0.181 -0.267) 0.322 2.066 ( 0.000 0.071 1.133) 1.135 2.087 ( 0.000 2.286 0.093) 2.288 2.092 ( 0.000 -0.107 -0.067) 0.126 2.114 ( 0.000 2.401 1.142) 2.659 2.132 ( 0.000 -1.107 -2.794) 3.006 2.160 ( 0.000 1.549 1.727) 2.320 2.166 ( 0.000 -0.746 -2.479) 2.589 2.176 ( 0.000 -1.713 3.296) 3.715 2.193 ( 0.000 -1.175 -1.808) 2.156 2.212 ( 0.000 -2.591 0.449) 2.630 2.219 ( 0.000 4.364 2.610) 5.084 2.238 ( 0.000 1.589 2.631) 3.074 2.256 ( 0.000 -2.279 0.597) 2.356 2.278 ( 0.000 3.640 -2.789) 4.585 2.296 ( 0.000 -2.652 3.903) 4.719 2.353 ( 0.000 0.808 1.866) 2.033 2.373 ( 0.000 -3.480 1.189) 3.677 2.384 ( 0.000 0.901 1.110) 1.430 2.403 ( 0.000 1.319 -0.920) 1.609 2.426 ( 0.000 -0.046 -0.210) 0.215 2.440 ( 0.000 2.255 -2.145) 3.112 2.442 ( 0.000 2.195 -2.907) 3.642 2.461 ( 0.000 -1.403 -4.902) 5.099 2.485 ( 0.000 1.584 -6.851) 7.032 2.491 ( 0.000 2.614 1.894) 3.228 2.545 ( 0.000 3.700 -4.470) 5.803 2.611 ( 0.000 3.449 0.102) 3.451 2.622 ( 0.000 3.868 -0.665) 3.924 2.645 ( 0.000 1.683 3.287) 3.693 2.659 ( 0.000 0.270 2.608) 2.622 2.690 ( 0.000 -3.068 -0.158) 3.072 2.693 ( 0.000 1.880 -1.148) 2.203 2.719 ( 0.000 1.818 2.434) 3.038 2.755 ( 0.000 0.601 -0.727) 0.943 2.848 ( 0.000 0.668 0.270) 0.721 2.865 ( 0.000 -0.799 -1.302) 1.528 2.893 ( 0.000 0.523 0.325) 0.615 2.916 ( 0.000 0.185 -1.054) 1.070 2.923 ( 0.000 -1.410 0.511) 1.500 2.929 ( 0.000 -2.338 0.174) 2.345 2.940 ( 0.000 0.935 0.456) 1.040 2.955 ( 0.000 -3.356 1.781) 3.799 2.961 ( 0.000 2.042 -0.865) 2.217 2.988 ( 0.000 -5.227 -1.621) 5.472 2.997 ( 0.000 3.438 0.534) 3.479 3.021 ( 0.000 -1.930 0.467) 1.986 3.027 ( 0.000 -0.837 -0.815) 1.168 3.037 ( 0.000 0.878 -2.628) 2.771 3.100 ( 0.000 1.841 3.849) 4.266 3.104 ( 0.000 -3.570 3.405) 4.933 3.161 ( 0.000 -1.596 -1.392) 2.118 3.185 ( 0.000 -1.069 -1.625) 1.945 3.265 ( 0.000 -0.835 3.486) 3.585 3.283 ( 0.000 -6.615 0.179) 6.617 3.294 ( 0.000 -1.639 -0.625) 1.754 3.298 ( 0.000 -5.186 -0.800) 5.248 3.307 ( 0.000 1.309 1.737) 2.175 3.329 ( 0.000 3.243 0.240) 3.252 3.357 ( 0.000 0.625 -0.014) 0.625 3.367 ( 0.000 -0.262 -0.768) 0.812 3.429 ( 0.000 -0.471 0.482) 0.674 3.459 ( 0.000 0.053 -2.944) 2.945 3.473 ( 0.000 -1.471 0.781) 1.665 3.510 ( 0.000 0.628 0.358) 0.722 3.515 ( 0.000 -2.438 -3.217) 4.036 3.524 ( 0.000 0.695 -1.365) 1.532 3.555 ( 0.000 -1.274 0.074) 1.277 3.558 ( 0.000 -1.122 -0.316) 1.166 3.811 ( 0.000 4.033 4.196) 5.820 3.861 ( 0.000 3.983 -1.876) 4.403 3.943 ( 0.000 -1.211 0.859) 1.485 3.955 ( 0.000 -0.634 -0.465) 0.786 4.949 ( 0.000 2.733 1.212) 2.990 4.975 ( 0.000 2.539 0.472) 2.582 4.981 ( 0.000 0.364 1.285) 1.335 5.003 ( 0.000 0.400 -1.132) 1.201 5.013 ( 0.000 2.471 -2.221) 3.323 5.031 ( 0.000 2.607 -1.973) 3.269 5.096 ( 0.000 -1.308 2.280) 2.628 5.148 ( 0.000 -1.989 -3.364) 3.908 5.257 ( 0.000 -0.689 0.385) 0.789 5.269 ( 0.000 -0.460 -1.031) 1.129 5.281 ( 0.000 -0.828 1.467) 1.684 5.298 ( 0.000 -0.555 0.711) 0.902 5.303 ( 0.000 1.539 1.416) 2.091 5.391 ( 0.000 8.811 -8.163) 12.011 5.515 ( 0.000 -3.409 6.957) 7.747 5.626 ( 0.000 -2.621 -5.161) 5.789 5.966 ( 0.000 1.084 2.351) 2.589 6.010 ( 0.000 2.098 -1.785) 2.754 6.048 ( 0.000 -2.162 1.037) 2.398 6.055 ( 0.000 1.544 0.486) 1.619 6.084 ( 0.000 0.673 -3.577) 3.640 6.085 ( 0.000 0.154 -4.013) 4.015 6.211 ( 0.000 -5.487 0.334) 5.497 6.216 ( 0.000 -5.628 -0.199) 5.631 6.942 ( 0.000 -0.005 8.862) 8.862 6.984 ( 0.000 -3.897 12.269) 12.873 7.093 ( 0.000 1.797 -7.794) 7.998 7.128 ( 0.000 1.680 -4.413) 4.722 7.225 ( 0.000 5.613 2.204) 6.030 7.307 ( 0.000 4.332 -4.537) 6.273 7.446 ( 0.000 -3.484 4.068) 5.356 7.512 ( 0.000 -4.036 -2.033) 4.519 7.541 ( 0.000 2.014 -0.667) 2.121 7.558 ( 0.000 2.379 -1.952) 3.078 7.659 ( 0.000 -2.064 -0.740) 2.193 7.683 ( 0.000 -2.731 -2.115) 3.455 7.891 ( 0.000 7.852 5.904) 9.824 7.965 ( 0.000 4.832 -0.269) 4.840 8.164 ( 0.000 -4.138 6.450) 7.663 8.253 ( 0.000 -4.877 -2.852) 5.650 8.536 ( 0.000 4.854 4.734) 6.780 8.646 ( 0.000 5.220 -6.594) 8.410 8.756 ( 0.000 -5.320 5.350) 7.545 8.819 ( 0.000 -1.905 -2.089) 2.827 8.943 ( 0.000 2.533 0.675) 2.621 8.954 ( 0.000 2.076 -0.233) 2.089 9.016 ( 0.000 -1.231 10.499) 10.571 9.221 ( 0.000 -6.985 -11.866) 13.769 11.239 ( 0.000 0.417 7.520) 7.532 11.330 ( 0.000 -1.106 -2.391) 2.635 11.333 ( 0.000 -1.492 4.227) 4.483 11.366 ( 0.000 0.305 1.036) 1.080 11.410 ( 0.000 3.175 -4.403) 5.429 11.412 ( 0.000 -1.648 -4.166) 4.481 11.473 ( 0.000 3.226 0.289) 3.239 11.487 ( 0.000 2.489 -1.797) 3.070 11.496 ( 0.000 -3.418 0.888) 3.531 11.517 ( 0.000 -1.668 -1.434) 2.200 11.725 ( 0.000 -5.782 1.074) 5.881 11.756 ( 0.000 -6.868 -2.534) 7.321 11.981 ( 0.000 15.219 22.759) 27.379 12.303 ( 0.000 -2.151 10.223) 10.446 12.478 ( 0.000 4.896 -8.924) 10.179 12.487 ( 0.000 15.994 -37.930) 41.164 13.486 ( 0.000 2.825 6.075) 6.699 13.604 ( 0.000 4.080 -6.836) 7.960 13.780 ( 0.000 -13.341 10.877) 17.213 13.892 ( 0.000 -7.675 -4.508) 8.901 14.049 ( 0.000 1.381 3.494) 3.757 14.099 ( 0.000 -0.783 5.970) 6.021 14.101 ( 0.000 1.172 -2.214) 2.505 14.166 ( 0.000 -1.577 -2.152) 2.668 ======================= Grid point 43 (18/24) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 8.853 8.482 6.568) 13.909 0.526 ( 7.976 8.684 8.977) 14.819 0.626 ( 6.876 6.995 -7.380) 12.275 0.701 ( 7.932 6.043 -9.816) 13.992 0.849 ( 14.475 7.763 9.131) 18.792 0.907 ( 3.459 -7.193 10.520) 13.205 0.982 ( 6.002 1.363 2.276) 6.562 1.010 ( 3.883 1.741 7.076) 8.257 1.036 ( 4.263 -5.058 -2.431) 7.047 1.072 ( 3.516 -5.081 -0.857) 6.238 1.094 ( 4.067 -5.945 -5.095) 8.823 1.109 ( 3.306 0.004 -3.815) 5.048 1.141 ( 5.570 1.131 -2.683) 6.285 1.201 ( 5.291 -1.144 0.099) 5.414 1.228 ( 3.219 1.817 -6.201) 7.219 1.252 ( 2.774 -1.226 -3.496) 4.628 1.347 ( 2.371 -4.029 4.529) 6.509 1.387 ( 3.995 0.473 -3.841) 5.562 1.396 ( 2.509 1.213 -3.849) 4.752 1.428 ( -0.132 -5.576 -1.931) 5.902 1.483 ( -1.230 -0.119 1.210) 1.729 1.508 ( -1.615 0.898 -0.640) 1.956 1.529 ( -0.410 -1.927 -0.001) 1.970 1.539 ( -0.693 -2.249 -0.605) 2.430 1.587 ( -0.068 1.914 0.668) 2.028 1.593 ( -0.789 1.191 -0.252) 1.450 1.620 ( 0.205 0.098 -0.231) 0.324 1.634 ( 0.273 -0.882 -0.582) 1.092 1.654 ( -0.788 0.940 0.775) 1.451 1.663 ( -1.971 0.299 2.033) 2.848 1.684 ( -1.237 -0.187 -0.337) 1.295 1.706 ( -0.374 1.556 -1.491) 2.187 1.739 ( -1.674 1.470 1.865) 2.905 1.768 ( -1.055 0.516 0.551) 1.297 1.787 ( -3.261 0.888 0.178) 3.384 1.801 ( -2.939 0.731 -1.012) 3.193 1.850 ( 0.753 -1.615 0.194) 1.792 1.853 ( 0.911 -0.624 -0.297) 1.143 1.886 ( -0.861 -0.626 0.200) 1.084 1.899 ( -2.294 0.833 -1.208) 2.723 1.916 ( -2.580 0.347 0.779) 2.718 1.928 ( -2.126 0.592 -0.681) 2.310 1.957 ( -1.162 -1.560 0.418) 1.989 1.967 ( -1.465 -0.924 0.673) 1.858 1.987 ( -0.422 -2.158 1.037) 2.431 2.008 ( -0.025 0.237 0.179) 0.297 2.037 ( -0.619 0.205 0.238) 0.694 2.045 ( -0.662 -0.451 0.243) 0.837 2.060 ( -0.055 -0.287 0.133) 0.321 2.068 ( 0.903 0.010 -0.399) 0.987 2.082 ( -0.879 0.627 0.654) 1.263 2.110 ( -1.898 0.706 0.345) 2.054 2.121 ( 0.730 -1.205 0.949) 1.699 2.132 ( 0.246 -1.065 2.325) 2.569 2.170 ( -1.475 0.748 1.907) 2.524 2.174 ( -1.071 -0.590 -1.119) 1.658 2.190 ( -1.005 1.189 -0.012) 1.557 2.196 ( -0.177 1.818 -1.884) 2.624 2.236 ( -0.170 1.445 3.854) 4.120 2.242 ( -1.030 -1.315 0.605) 1.777 2.248 ( 1.986 -1.512 1.319) 2.823 2.292 ( -0.296 -1.496 -0.498) 1.604 2.312 ( -3.936 -0.944 0.655) 4.101 2.326 ( 1.992 -2.255 2.747) 4.074 2.353 ( -1.611 -0.235 -1.798) 2.425 2.372 ( -0.643 1.225 -0.376) 1.434 2.394 ( -2.334 -0.034 0.179) 2.341 2.397 ( -0.126 1.841 0.200) 1.856 2.435 ( -0.751 1.670 -0.587) 1.923 2.454 ( 0.101 1.656 -1.933) 2.547 2.471 ( -0.573 0.934 0.430) 1.178 2.493 ( 2.223 0.899 0.226) 2.408 2.516 ( 2.222 0.992 -3.562) 4.314 2.530 ( 0.416 3.038 -2.441) 3.920 2.585 ( -1.301 2.033 0.543) 2.474 2.598 ( -1.546 1.294 -0.687) 2.130 2.638 ( 0.012 3.032 0.189) 3.038 2.641 ( -0.958 0.515 0.041) 1.088 2.653 ( -1.025 0.229 -0.145) 1.061 2.668 ( -2.485 3.494 -1.335) 4.490 2.729 ( -2.127 -1.516 2.585) 3.675 2.758 ( -2.811 -2.179 -0.738) 3.632 2.817 ( -4.259 2.348 0.994) 4.963 2.842 ( -0.556 0.303 -0.083) 0.638 2.851 ( -2.009 0.107 -1.645) 2.599 2.860 ( -0.476 0.302 -1.772) 1.860 2.878 ( -2.432 -1.438 1.218) 3.077 2.904 ( -2.427 -2.679 -1.572) 3.942 2.951 ( -0.585 -2.760 0.342) 2.842 2.967 ( -0.428 -3.270 -0.671) 3.365 2.996 ( 0.842 2.037 0.648) 2.298 3.007 ( -0.745 -0.512 0.524) 1.045 3.028 ( 2.412 1.319 0.176) 2.754 3.031 ( 3.544 -1.826 1.301) 4.194 3.061 ( 2.582 -1.373 -1.465) 3.270 3.074 ( 2.426 -0.511 -1.787) 3.057 3.106 ( 0.966 -2.044 3.150) 3.877 3.125 ( 1.794 -0.787 1.461) 2.443 3.174 ( 1.565 -0.978 -0.076) 1.847 3.185 ( -0.186 -0.386 -0.432) 0.609 3.264 ( -1.168 -3.361 0.231) 3.566 3.277 ( 0.047 -1.177 0.077) 1.181 3.284 ( 0.383 -2.387 0.203) 2.426 3.291 ( -0.884 -0.957 -0.953) 1.615 3.324 ( 0.868 -0.306 3.151) 3.282 3.342 ( 0.001 -0.199 1.153) 1.170 3.367 ( 0.255 -0.975 -0.323) 1.058 3.382 ( 1.555 2.325 -0.350) 2.819 3.403 ( -1.667 -0.688 0.122) 1.808 3.419 ( -1.937 -1.688 -1.213) 2.841 3.449 ( -3.555 -0.966 0.633) 3.738 3.487 ( -2.050 -1.281 -2.740) 3.654 3.513 ( 0.166 0.852 0.455) 0.980 3.528 ( 1.032 1.611 -1.245) 2.282 3.586 ( 2.526 -0.780 -0.048) 2.644 3.593 ( 2.930 -0.746 -0.708) 3.105 3.772 ( -2.564 5.616 3.051) 6.886 3.814 ( -3.588 4.911 -1.676) 6.309 3.934 ( -0.899 -1.629 0.395) 1.902 3.938 ( -1.542 -1.091 -0.032) 1.890 4.974 ( 1.646 2.723 0.506) 3.222 4.988 ( 1.791 2.571 -0.825) 3.240 5.014 ( 1.522 1.190 2.175) 2.909 5.022 ( 1.664 1.840 1.381) 2.840 5.053 ( 1.123 -0.196 -1.713) 2.058 5.065 ( 1.941 0.697 -2.518) 3.255 5.112 ( 0.191 -1.526 2.266) 2.738 5.166 ( 0.146 -1.711 -3.097) 3.541 5.192 ( -5.269 0.143 1.082) 5.381 5.220 ( -4.856 -0.842 -0.116) 4.930 5.221 ( -4.385 -0.810 -1.186) 4.615 5.225 ( -5.397 -1.254 -0.822) 5.601 5.258 ( -2.123 3.195 2.077) 4.362 5.304 ( -4.941 7.430 -3.143) 9.461 5.462 ( -4.996 -4.143 8.108) 10.386 5.589 ( -4.596 -4.515 -6.060) 8.845 6.021 ( 2.048 2.459 0.631) 3.262 6.045 ( 1.706 2.050 -1.470) 3.045 6.058 ( 3.434 1.036 1.612) 3.933 6.096 ( 3.563 1.050 -2.620) 4.546 6.149 ( 6.924 -2.400 0.551) 7.349 6.197 ( 7.533 -2.317 -4.877) 9.268 6.244 ( 3.417 -6.242 0.356) 7.125 6.256 ( 5.124 -6.891 -1.922) 8.800 6.973 ( 2.886 0.064 6.698) 7.294 7.009 ( 1.649 -1.530 10.114) 10.361 7.058 ( -0.394 2.550 1.117) 2.812 7.182 ( 2.999 -1.528 -7.838) 8.530 7.279 ( 1.760 4.464 -0.898) 4.881 7.340 ( 2.142 4.351 -3.843) 6.188 7.420 ( -2.705 -0.719 0.646) 2.873 7.495 ( -0.920 -0.974 -4.420) 4.618 7.563 ( 2.704 1.451 3.291) 4.500 7.620 ( 3.184 0.653 -1.949) 3.790 7.689 ( 4.332 -0.854 3.366) 5.552 7.727 ( 4.780 2.106 -0.338) 5.234 7.926 ( -0.208 7.280 2.849) 7.821 7.949 ( 5.763 1.790 -0.342) 6.044 8.215 ( 1.204 -7.925 4.149) 9.026 8.283 ( 1.235 -6.752 -2.718) 7.383 8.501 ( -3.015 4.337 4.338) 6.835 8.595 ( -4.237 4.383 -5.383) 8.132 8.644 ( -8.493 -1.806 5.195) 10.118 8.728 ( -8.209 -1.286 -4.041) 9.239 8.885 ( -5.707 2.951 1.075) 6.515 8.890 ( -4.763 3.977 0.142) 6.207 8.969 ( -4.726 -1.850 4.742) 6.945 9.065 ( -10.235 -2.419 -5.313) 11.783 11.222 ( 1.368 4.635 3.054) 5.717 11.270 ( -1.536 1.706 -2.027) 3.062 11.331 ( -0.720 -2.566 3.639) 4.510 11.345 ( 0.462 2.961 1.489) 3.347 11.394 ( -0.335 1.046 -3.721) 3.879 11.417 ( -0.095 -1.576 -4.542) 4.809 11.545 ( 5.454 4.217 0.786) 6.939 11.562 ( 6.376 4.533 -1.379) 7.944 11.568 ( 4.169 -2.394 3.994) 6.250 11.640 ( 4.976 -4.839 -4.295) 8.162 11.860 ( 9.298 -6.601 2.072) 11.589 11.892 ( 11.217 -7.506 -1.820) 13.619 12.141 ( 8.273 5.436 14.283) 17.378 12.343 ( 4.729 0.809 8.221) 9.518 12.375 ( -1.675 7.106 -5.329) 9.038 12.696 ( 10.482 -1.913 -27.909) 29.874 13.495 ( 0.932 2.571 5.207) 5.881 13.599 ( -0.402 3.710 -6.103) 7.153 13.729 ( -3.692 -9.498 10.838) 14.876 13.851 ( -3.584 -6.569 -4.765) 8.871 13.977 ( -6.399 1.625 4.426) 7.948 14.035 ( -5.611 1.048 -0.429) 5.724 14.035 ( -5.269 0.251 1.635) 5.522 14.080 ( -6.376 0.209 -1.580) 6.572 ======================= Grid point 44 (19/24) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 11.187 4.973 5.727) 13.516 0.734 ( 10.880 6.422 4.071) 13.273 0.801 ( 9.028 4.507 -4.906) 11.220 0.866 ( 8.086 4.026 -8.327) 12.285 0.999 ( 4.245 -5.469 4.879) 8.470 1.040 ( 2.660 -4.317 1.333) 5.242 1.050 ( 3.160 2.437 6.677) 7.779 1.072 ( 2.900 -5.250 1.497) 6.182 1.153 ( 0.930 -0.826 -4.504) 4.673 1.166 ( 4.273 -3.312 -6.207) 8.231 1.214 ( 2.233 -1.552 -0.012) 2.719 1.234 ( 3.400 -0.157 -0.740) 3.484 1.259 ( 8.605 1.549 2.443) 9.078 1.292 ( 4.303 -2.619 -0.595) 5.073 1.336 ( 3.078 1.133 -0.046) 3.280 1.348 ( 6.581 -0.324 -1.104) 6.681 1.396 ( 1.093 2.433 0.306) 2.684 1.402 ( 2.507 2.185 0.027) 3.326 1.440 ( 2.166 0.735 1.323) 2.642 1.462 ( -1.490 1.657 -0.495) 2.283 1.480 ( 0.413 0.121 0.163) 0.461 1.502 ( -1.118 0.262 -0.933) 1.479 1.530 ( 2.590 1.375 1.677) 3.378 1.544 ( 1.536 0.584 -1.163) 2.013 1.562 ( -0.516 0.649 1.446) 1.667 1.588 ( 0.131 0.584 1.424) 1.545 1.611 ( 0.621 -0.360 -0.361) 0.803 1.620 ( -0.862 -1.982 -0.343) 2.188 1.629 ( 0.497 0.309 -0.828) 1.013 1.660 ( -1.812 1.676 0.780) 2.588 1.663 ( 1.247 3.391 -1.730) 4.005 1.679 ( -2.179 0.677 -0.904) 2.454 1.691 ( -1.167 2.090 0.372) 2.422 1.713 ( -2.373 1.735 -1.004) 3.107 1.749 ( -0.789 -1.907 1.574) 2.595 1.766 ( -0.337 -0.653 -0.906) 1.166 1.802 ( -3.101 -1.845 -0.569) 3.652 1.817 ( -2.084 -2.916 -0.682) 3.649 1.854 ( -1.498 -1.442 0.765) 2.216 1.866 ( -3.066 -1.044 -0.827) 3.343 1.875 ( -1.787 2.083 -0.688) 2.830 1.886 ( -1.662 1.237 -1.146) 2.368 1.935 ( -0.266 -0.212 0.306) 0.457 1.943 ( -0.631 -1.972 0.174) 2.078 1.974 ( -2.765 0.408 3.024) 4.117 1.992 ( -2.149 1.458 -1.337) 2.921 1.997 ( -0.626 -0.065 -1.218) 1.371 2.024 ( -4.087 0.792 -1.938) 4.592 2.062 ( 0.427 -0.415 1.670) 1.773 2.069 ( -0.057 -0.301 0.029) 0.307 2.083 ( 0.907 0.059 -0.259) 0.945 2.091 ( -1.140 -0.917 0.391) 1.515 2.118 ( -0.047 2.502 1.040) 2.710 2.131 ( -0.417 0.156 0.991) 1.086 2.154 ( -0.774 0.282 -1.163) 1.425 2.159 ( -0.681 2.467 -2.245) 3.405 2.176 ( -0.020 -1.285 1.550) 2.013 2.196 ( 0.089 -0.745 1.219) 1.431 2.209 ( -0.543 -2.741 -0.256) 2.806 2.222 ( -3.533 -1.300 0.295) 3.776 2.239 ( 0.547 -0.259 1.667) 1.774 2.259 ( -1.881 -1.978 -0.662) 2.809 2.298 ( 1.825 -0.953 1.039) 2.307 2.325 ( -2.928 -1.395 0.732) 3.325 2.344 ( -0.085 -1.387 1.853) 2.316 2.356 ( 1.221 -2.310 -1.283) 2.910 2.385 ( 0.789 -0.324 0.578) 1.031 2.399 ( 0.396 0.207 -0.113) 0.461 2.413 ( -0.870 -0.631 -0.222) 1.097 2.434 ( -1.145 0.539 -2.732) 3.011 2.484 ( -0.614 0.992 1.423) 1.841 2.518 ( -1.288 0.454 -1.138) 1.778 2.527 ( -0.832 2.167 -0.371) 2.350 2.537 ( -1.597 0.749 -0.538) 1.844 2.553 ( -0.797 1.570 1.225) 2.145 2.584 ( 0.072 1.445 2.250) 2.675 2.596 ( -2.070 0.588 -1.986) 2.928 2.612 ( 0.599 0.647 -1.017) 1.346 2.628 ( 0.515 -0.643 2.351) 2.491 2.668 ( -0.247 3.511 -0.777) 3.605 2.688 ( -0.661 3.420 0.588) 3.532 2.721 ( 0.825 0.695 -2.026) 2.296 2.774 ( -2.432 -2.347 -0.265) 3.390 2.790 ( -2.507 -2.632 -1.299) 3.860 2.811 ( -0.685 -2.850 1.793) 3.436 2.834 ( -1.267 -1.676 0.318) 2.125 2.854 ( -0.386 -2.173 1.260) 2.541 2.872 ( 0.061 -2.521 0.222) 2.532 2.954 ( -1.731 -1.669 -1.641) 2.911 2.960 ( 0.999 0.488 -1.753) 2.076 2.992 ( 0.765 -0.244 2.277) 2.415 3.014 ( 0.469 2.980 0.930) 3.157 3.057 ( -0.138 2.288 -0.520) 2.350 3.071 ( -0.812 -0.981 -3.235) 3.476 3.099 ( 2.343 -0.532 -0.043) 2.403 3.106 ( -0.029 -0.590 -0.974) 1.139 3.128 ( -0.557 0.748 2.437) 2.610 3.154 ( -1.254 -0.804 -0.684) 1.640 3.181 ( 1.549 -4.267 1.263) 4.712 3.209 ( 1.334 -3.351 -1.496) 3.905 3.225 ( -2.055 -0.327 1.183) 2.394 3.253 ( -2.259 -0.363 -0.424) 2.327 3.286 ( -0.808 -0.408 0.421) 0.998 3.298 ( 1.211 -1.105 0.545) 1.728 3.304 ( -3.057 -2.702 0.799) 4.157 3.337 ( -1.645 -1.055 -1.847) 2.689 3.356 ( -0.176 -1.619 3.109) 3.510 3.381 ( 0.619 0.770 0.871) 1.317 3.384 ( 0.364 -0.416 -0.544) 0.776 3.397 ( 0.065 -1.266 -0.811) 1.505 3.418 ( 1.130 -0.206 1.586) 1.958 3.467 ( 0.201 -0.451 -3.175) 3.213 3.536 ( 1.735 3.346 1.098) 3.926 3.558 ( 1.620 3.259 -1.214) 3.837 3.627 ( 0.647 2.625 1.201) 2.958 3.652 ( 1.363 1.537 -1.363) 2.465 3.736 ( -0.105 2.882 0.699) 2.967 3.748 ( -1.463 3.155 -0.554) 3.522 3.896 ( -2.414 -1.911 0.595) 3.136 3.904 ( -2.007 -2.294 -0.277) 3.061 4.941 ( -4.949 1.641 0.612) 5.250 4.950 ( -5.725 1.767 -0.237) 5.996 4.965 ( -5.195 1.591 0.196) 5.437 4.976 ( -6.684 1.648 -0.739) 6.923 5.046 ( -4.461 -1.348 0.677) 4.709 5.056 ( -4.176 -1.704 -0.391) 4.527 5.073 ( -5.842 -1.759 0.385) 6.114 5.074 ( -6.138 -1.028 0.516) 6.245 5.125 ( 2.416 0.943 0.526) 2.646 5.139 ( 1.155 1.448 1.769) 2.561 5.153 ( -0.757 2.729 -1.744) 3.326 5.185 ( 0.902 0.521 -3.500) 3.652 5.283 ( 2.809 1.989 1.090) 3.610 5.307 ( 4.713 -0.406 -1.415) 4.938 5.385 ( -1.466 -2.684 6.334) 7.034 5.485 ( -3.711 -3.829 -4.960) 7.282 6.079 ( 4.099 3.588 0.692) 5.491 6.094 ( 3.764 3.316 -0.995) 5.114 6.170 ( 4.840 1.603 1.300) 5.262 6.197 ( 5.156 2.565 -1.620) 5.983 6.294 ( 6.735 -2.983 2.694) 7.843 6.333 ( 6.533 -4.948 -0.769) 8.231 6.345 ( 5.290 -5.919 1.547) 8.087 6.403 ( 6.006 -5.193 -5.761) 9.810 7.025 ( 1.451 2.055 5.234) 5.807 7.058 ( 2.374 1.960 3.570) 4.714 7.069 ( 1.765 0.305 9.117) 9.292 7.233 ( 0.909 -2.058 -7.548) 7.876 7.278 ( -0.778 1.049 -4.440) 4.628 7.331 ( -0.909 0.563 -7.903) 7.975 7.364 ( -3.095 -3.570 3.071) 5.635 7.464 ( -2.493 -4.001 -5.720) 7.413 7.660 ( 5.747 5.589 5.071) 9.486 7.709 ( 5.106 5.884 1.461) 7.927 7.793 ( 4.643 7.230 1.239) 8.682 7.842 ( 4.201 6.320 -1.944) 7.833 7.969 ( 4.170 0.009 7.999) 9.020 8.106 ( 6.887 -5.202 -6.273) 10.670 8.179 ( -3.843 -7.018 4.883) 9.374 8.251 ( -3.958 -6.496 -2.952) 8.159 8.431 ( -3.502 3.499 3.450) 6.034 8.485 ( -5.483 3.332 -1.373) 6.561 8.513 ( -3.128 2.464 -0.830) 4.067 8.531 ( -8.178 2.090 -1.927) 8.658 8.756 ( -5.693 1.436 1.493) 6.058 8.779 ( -5.184 2.357 -0.996) 5.781 8.837 ( -6.935 -1.977 0.959) 7.275 8.859 ( -9.256 -1.481 -1.437) 9.484 11.286 ( 2.711 -0.341 0.549) 2.787 11.296 ( 3.978 2.843 -0.247) 4.896 11.323 ( 0.754 -2.393 2.503) 3.544 11.370 ( 1.297 4.707 1.029) 4.989 11.390 ( -0.541 0.298 -3.082) 3.143 11.402 ( -0.973 -0.910 -3.558) 3.799 11.596 ( 0.252 -1.861 5.108) 5.443 11.669 ( 1.451 0.713 -3.236) 3.617 11.742 ( 9.300 3.455 0.633) 9.941 11.753 ( 8.239 2.002 -0.330) 8.485 11.976 ( 0.659 -3.892 3.746) 5.442 12.043 ( 1.280 -5.099 -3.833) 6.506 12.329 ( 12.250 2.913 1.010) 12.632 12.357 ( 6.144 7.731 -2.145) 10.105 12.570 ( 8.756 -4.900 12.928) 16.365 12.831 ( 1.854 -9.231 -16.183) 18.723 13.526 ( 2.053 2.201 3.208) 4.399 13.592 ( -0.023 2.980 -4.097) 5.066 13.673 ( -1.063 -4.126 6.740) 7.974 13.767 ( -3.686 -3.789 -4.038) 6.652 13.828 ( -7.047 1.889 3.586) 8.130 13.879 ( -8.024 1.524 -1.879) 8.381 13.916 ( -6.186 -1.237 1.558) 6.498 13.939 ( -6.811 -0.322 -1.029) 6.896 ======================= Grid point 45 (20/24) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 9.119 4.362 1.021) 10.160 0.957 ( 10.060 4.580 3.216) 11.512 0.972 ( 6.422 3.332 -1.565) 7.402 1.026 ( 5.362 3.134 -3.226) 6.998 1.043 ( 1.077 3.734 0.215) 3.893 1.064 ( -0.064 2.757 -1.126) 2.979 1.096 ( -0.861 2.400 0.802) 2.673 1.115 ( -2.493 2.763 -1.729) 4.103 1.143 ( 0.906 1.255 2.229) 2.713 1.179 ( -1.942 1.863 -1.130) 2.918 1.188 ( -1.068 1.980 1.621) 2.773 1.209 ( -4.786 2.337 -0.677) 5.369 1.329 ( -0.867 -1.526 0.151) 1.761 1.344 ( 0.438 -2.763 -1.168) 3.031 1.362 ( -2.073 -3.784 -0.269) 4.323 1.369 ( -0.878 -1.325 -1.515) 2.196 1.437 ( 1.125 -2.857 0.983) 3.224 1.441 ( 1.545 -0.298 0.113) 1.578 1.457 ( 1.175 -2.177 -0.270) 2.489 1.459 ( -0.244 -1.406 0.119) 1.432 1.484 ( 1.944 -0.832 1.463) 2.571 1.515 ( 2.732 -2.088 -1.771) 3.868 1.555 ( -2.935 -1.992 1.444) 3.830 1.568 ( -0.866 -2.155 0.464) 2.369 1.581 ( 1.398 0.157 4.087) 4.322 1.603 ( -0.832 -1.254 0.923) 1.765 1.612 ( 0.156 -0.015 -0.235) 0.283 1.640 ( -0.788 1.339 -1.533) 2.182 1.647 ( 4.198 0.707 0.983) 4.369 1.654 ( 2.073 -0.160 1.151) 2.376 1.674 ( 0.722 -2.285 -1.965) 3.099 1.687 ( 0.725 0.315 -1.150) 1.396 1.713 ( 3.636 0.341 0.476) 3.683 1.733 ( 3.046 -0.378 -0.855) 3.187 1.768 ( 2.020 -0.698 1.072) 2.391 1.777 ( 0.921 3.065 0.152) 3.204 1.786 ( 1.335 -2.497 -0.251) 2.842 1.798 ( -2.434 -1.798 -0.336) 3.045 1.814 ( 0.178 -0.294 -1.763) 1.796 1.819 ( -3.057 -1.862 -2.051) 4.125 1.839 ( -0.158 0.582 -0.189) 0.632 1.842 ( -1.648 0.212 -0.457) 1.724 1.878 ( -4.378 -0.408 0.219) 4.403 1.891 ( -5.354 -0.662 -1.486) 5.595 1.940 ( 0.785 -0.955 2.442) 2.737 1.970 ( 2.291 3.645 2.842) 5.158 1.977 ( 0.904 2.316 -0.114) 2.488 2.023 ( -2.362 -1.309 3.587) 4.490 2.026 ( 0.639 3.175 -1.401) 3.529 2.058 ( -3.732 1.168 1.010) 4.038 2.068 ( -1.988 -0.180 -1.558) 2.533 2.083 ( -1.606 -0.218 -0.514) 1.700 2.091 ( 0.731 -0.570 0.031) 0.928 2.114 ( -0.470 0.606 -0.898) 1.181 2.120 ( -1.957 2.212 0.540) 3.002 2.142 ( -2.164 0.363 -1.263) 2.532 2.162 ( 0.228 1.763 0.380) 1.818 2.172 ( -0.154 0.874 0.615) 1.080 2.182 ( 0.348 1.339 0.139) 1.390 2.214 ( -1.293 0.333 -1.349) 1.898 2.248 ( 0.468 -2.540 0.741) 2.687 2.258 ( -0.254 -1.355 0.010) 1.379 2.275 ( 0.127 -2.244 -0.613) 2.329 2.289 ( -1.130 -0.444 -1.816) 2.184 2.374 ( 1.921 -3.769 0.051) 4.230 2.393 ( 1.598 -2.186 -0.417) 2.740 2.402 ( 1.208 0.172 -0.677) 1.395 2.415 ( 2.072 -2.119 0.522) 3.010 2.432 ( 0.503 -0.505 -0.635) 0.955 2.446 ( 1.518 -1.316 -0.377) 2.044 2.453 ( -1.337 -0.201 1.564) 2.067 2.483 ( -1.408 1.537 -0.910) 2.274 2.510 ( 0.524 2.445 0.791) 2.622 2.529 ( 0.740 -0.437 -1.247) 1.514 2.550 ( -0.129 0.365 0.078) 0.395 2.563 ( -0.177 1.030 -1.959) 2.220 2.589 ( -1.298 0.564 0.351) 1.458 2.598 ( -1.525 0.358 -0.089) 1.569 2.616 ( -1.614 1.538 0.840) 2.382 2.629 ( -3.153 2.095 -0.571) 3.829 2.709 ( 0.048 -2.316 2.669) 3.534 2.720 ( 0.051 0.195 3.775) 3.780 2.752 ( 1.008 -1.527 -2.547) 3.136 2.783 ( -0.460 1.692 -2.723) 3.238 2.821 ( 2.447 -2.387 0.211) 3.425 2.839 ( 3.430 -1.629 -0.785) 3.877 2.863 ( -0.683 -4.297 3.723) 5.726 2.897 ( 0.444 -0.761 0.352) 0.949 2.941 ( 1.329 -0.465 3.561) 3.829 2.964 ( -1.692 2.586 1.394) 3.390 2.996 ( -0.408 0.104 -0.939) 1.029 3.003 ( -0.236 2.659 -1.043) 2.866 3.027 ( -3.058 0.317 -1.142) 3.279 3.032 ( 0.162 1.003 -1.397) 1.727 3.081 ( -3.563 -0.818 0.631) 3.710 3.089 ( -0.903 -0.455 -0.117) 1.018 3.121 ( -0.987 0.099 -0.358) 1.055 3.140 ( -0.043 0.938 -0.312) 0.989 3.149 ( -1.080 -1.171 0.816) 1.789 3.199 ( -2.555 -1.226 -2.106) 3.531 3.227 ( 0.916 -2.883 1.285) 3.287 3.238 ( 0.339 -2.282 -0.392) 2.340 3.248 ( -0.177 -2.973 -1.293) 3.247 3.257 ( -0.592 -2.920 -1.208) 3.215 3.330 ( 1.428 -1.431 1.671) 2.623 3.350 ( -0.348 -2.514 1.972) 3.214 3.358 ( 1.515 -2.513 -1.301) 3.210 3.382 ( -0.552 -1.882 -1.425) 2.424 3.417 ( 1.878 1.331 0.787) 2.432 3.431 ( 1.839 0.717 -0.093) 1.976 3.439 ( 0.691 0.990 0.731) 1.411 3.467 ( -0.654 -0.076 -1.763) 1.882 3.574 ( 1.863 4.900 0.792) 5.302 3.585 ( 0.910 4.992 -0.256) 5.081 3.608 ( -1.521 6.082 1.076) 6.361 3.622 ( -2.670 5.715 -0.396) 6.321 3.775 ( 2.940 -1.488 0.296) 3.309 3.782 ( 3.271 -1.713 -0.515) 3.728 3.839 ( -2.952 -2.299 0.659) 3.799 3.851 ( -2.979 -2.449 -0.609) 3.905 4.846 ( -2.673 1.239 0.322) 2.963 4.851 ( -2.760 1.285 -0.122) 3.047 4.856 ( -3.450 1.291 0.018) 3.684 4.859 ( -3.401 1.224 -0.288) 3.626 4.950 ( -2.870 -0.700 0.756) 3.050 4.952 ( -3.092 -0.754 0.587) 3.236 4.964 ( -3.083 -0.977 -0.462) 3.267 4.967 ( -3.359 -0.841 -0.749) 3.542 5.170 ( 1.302 1.640 1.073) 2.353 5.174 ( 1.014 1.466 1.015) 2.051 5.190 ( 1.862 1.009 -1.177) 2.423 5.205 ( 0.426 0.496 -2.066) 2.167 5.343 ( 2.267 -0.440 2.709) 3.560 5.371 ( -0.580 -1.538 3.726) 4.073 5.393 ( 2.958 -2.151 -2.663) 4.524 5.436 ( -1.624 -2.858 -3.388) 4.721 6.177 ( 4.461 3.543 0.863) 5.762 6.196 ( 5.049 4.148 -1.222) 6.648 6.229 ( 0.250 2.551 1.432) 2.936 6.260 ( -0.067 3.480 -1.895) 3.964 6.407 ( 3.593 -3.528 3.103) 5.915 6.428 ( 1.855 -4.464 2.428) 5.410 6.450 ( 3.734 -4.643 -1.304) 6.099 6.477 ( 1.094 -3.858 -3.273) 5.176 7.052 ( 1.211 2.990 5.432) 6.318 7.069 ( -0.291 2.084 7.434) 7.726 7.137 ( 3.426 0.058 -0.856) 3.532 7.207 ( -2.990 -0.198 -5.575) 6.329 7.266 ( 0.555 -0.901 -1.316) 1.688 7.298 ( -2.424 -3.304 2.110) 4.609 7.356 ( 1.952 -4.218 -7.776) 9.059 7.405 ( -2.740 -5.225 -7.148) 9.268 7.763 ( 3.324 7.610 5.798) 10.128 7.783 ( 1.519 7.827 5.134) 9.483 7.867 ( 1.933 8.094 -3.553) 9.049 7.883 ( 0.229 8.145 -3.929) 9.046 8.054 ( 2.806 -4.866 9.035) 10.639 8.096 ( -2.461 -6.161 6.492) 9.282 8.183 ( -1.020 -5.160 -3.309) 6.214 8.188 ( -0.037 -5.935 -4.807) 7.638 8.380 ( -0.758 5.278 1.583) 5.562 8.401 ( -2.112 4.977 0.796) 5.465 8.434 ( -1.412 4.352 -2.130) 5.047 8.463 ( -2.423 3.236 -2.979) 5.022 8.678 ( -1.301 -1.363 1.090) 2.177 8.696 ( -2.286 -1.159 -0.668) 2.649 8.710 ( -3.850 -1.288 0.271) 4.069 8.719 ( -3.649 -2.084 -0.523) 4.234 11.322 ( 0.986 -1.235 1.728) 2.342 11.339 ( 1.567 -1.164 0.389) 1.990 11.349 ( -1.240 -0.618 -0.376) 1.436 11.367 ( -1.331 -1.184 -2.777) 3.299 11.429 ( 4.471 0.752 1.191) 4.688 11.454 ( 7.102 -0.704 -1.396) 7.272 11.543 ( -5.016 -3.257 4.205) 7.311 11.608 ( -6.381 -4.429 -3.143) 8.379 11.903 ( 5.396 5.690 2.028) 8.100 11.921 ( 5.353 7.342 1.503) 9.210 11.982 ( 0.757 3.868 -0.426) 3.964 12.025 ( -1.706 5.441 -3.811) 6.859 12.540 ( 8.490 -0.890 2.636) 8.934 12.590 ( 11.393 -3.036 -2.692) 12.094 12.651 ( -1.149 -4.778 6.988) 8.542 12.780 ( -6.205 -7.434 -7.057) 11.982 13.589 ( 4.124 2.010 0.904) 4.676 13.609 ( 1.878 2.415 -1.300) 3.324 13.669 ( -2.239 0.910 1.301) 2.745 13.698 ( -5.112 1.076 -1.690) 5.490 13.721 ( -0.054 -0.955 2.506) 2.682 13.752 ( -1.073 -1.748 -0.999) 2.281 13.797 ( -4.820 -1.957 0.601) 5.237 13.806 ( -5.412 -1.636 -0.422) 5.669 ======================= Grid point 49 (21/24) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.000 -3.367 8.404) 9.053 0.629 ( 0.000 3.367 8.404) 9.053 0.703 ( 0.000 -8.969 4.664) 10.109 0.703 ( 0.000 8.969 4.664) 10.109 0.780 ( 0.000 -0.014 -2.761) 2.761 0.780 ( 0.000 0.014 -2.761) 2.761 0.872 ( 0.000 -0.513 -5.546) 5.569 0.872 ( 0.000 0.513 -5.546) 5.569 0.973 ( 0.000 -9.579 4.324) 10.510 0.973 ( 0.000 9.579 4.324) 10.510 1.038 ( 0.000 -7.299 -0.102) 7.300 1.038 ( 0.000 7.299 -0.102) 7.300 1.148 ( 0.000 -2.656 3.661) 4.523 1.148 ( 0.000 2.656 3.661) 4.523 1.228 ( 0.000 -4.618 -2.195) 5.113 1.228 ( 0.000 4.618 -2.195) 5.113 1.243 ( 0.000 -1.620 -4.223) 4.523 1.243 ( 0.000 1.620 -4.223) 4.523 1.317 ( 0.000 -2.887 -9.093) 9.541 1.317 ( 0.000 2.887 -9.093) 9.541 1.496 ( 0.000 -1.577 1.801) 2.394 1.496 ( 0.000 1.577 1.801) 2.394 1.521 ( 0.000 -0.065 -0.777) 0.780 1.521 ( 0.000 0.065 -0.777) 0.780 1.582 ( 0.000 -2.002 3.170) 3.750 1.582 ( 0.000 2.002 3.170) 3.750 1.620 ( 0.000 -0.499 -1.144) 1.249 1.620 ( 0.000 0.499 -1.144) 1.249 1.682 ( 0.000 -1.063 -0.683) 1.263 1.682 ( 0.000 1.063 -0.683) 1.263 1.688 ( 0.000 -2.931 -1.664) 3.371 1.688 ( 0.000 2.931 -1.664) 3.371 1.804 ( 0.000 -0.070 1.490) 1.492 1.804 ( 0.000 0.070 1.490) 1.492 1.835 ( 0.000 -2.179 -1.552) 2.675 1.835 ( 0.000 2.179 -1.552) 2.675 1.870 ( 0.000 -0.590 1.788) 1.883 1.870 ( 0.000 0.590 1.788) 1.883 1.898 ( 0.000 -0.130 -1.390) 1.396 1.898 ( 0.000 0.130 -1.390) 1.396 1.916 ( 0.000 -1.713 3.301) 3.719 1.916 ( 0.000 1.713 3.301) 3.719 1.976 ( 0.000 -0.972 -1.856) 2.095 1.976 ( 0.000 0.972 -1.856) 2.095 1.994 ( 0.000 -0.298 4.000) 4.011 1.994 ( 0.000 0.298 4.000) 4.011 2.052 ( 0.000 -0.557 -0.308) 0.637 2.052 ( 0.000 0.557 -0.308) 0.637 2.086 ( 0.000 -1.578 -0.720) 1.734 2.086 ( 0.000 1.578 -0.720) 1.734 2.104 ( 0.000 -2.425 -0.937) 2.599 2.104 ( 0.000 2.425 -0.937) 2.599 2.136 ( 0.000 -0.119 1.774) 1.778 2.136 ( 0.000 0.119 1.774) 1.778 2.170 ( 0.000 -1.040 -0.511) 1.158 2.170 ( 0.000 1.040 -0.511) 1.158 2.189 ( 0.000 -2.823 4.095) 4.974 2.189 ( 0.000 2.823 4.095) 4.974 2.220 ( 0.000 -2.789 -0.629) 2.859 2.220 ( 0.000 2.789 -0.629) 2.859 2.291 ( 0.000 -0.314 2.555) 2.575 2.291 ( 0.000 0.314 2.555) 2.575 2.322 ( 0.000 -1.102 0.878) 1.409 2.322 ( 0.000 1.102 0.878) 1.409 2.373 ( 0.000 -2.829 0.492) 2.871 2.373 ( 0.000 2.829 0.492) 2.871 2.417 ( 0.000 -2.985 -1.031) 3.158 2.417 ( 0.000 2.985 -1.031) 3.158 2.449 ( 0.000 -1.126 -1.685) 2.027 2.449 ( 0.000 1.126 -1.685) 2.027 2.500 ( 0.000 -1.042 -5.409) 5.508 2.500 ( 0.000 1.042 -5.409) 5.508 2.589 ( 0.000 -5.109 1.737) 5.397 2.589 ( 0.000 5.109 1.737) 5.397 2.631 ( 0.000 -2.852 -2.589) 3.852 2.631 ( 0.000 2.852 -2.589) 3.852 2.687 ( 0.000 -0.218 0.838) 0.866 2.687 ( 0.000 0.218 0.838) 0.866 2.709 ( 0.000 -1.801 -1.486) 2.335 2.709 ( 0.000 1.801 -1.486) 2.335 2.756 ( 0.000 -5.701 2.374) 6.176 2.756 ( 0.000 5.701 2.374) 6.176 2.803 ( 0.000 -4.427 -2.876) 5.279 2.803 ( 0.000 4.427 -2.876) 5.279 2.884 ( 0.000 -0.789 1.621) 1.803 2.884 ( 0.000 0.789 1.621) 1.803 2.899 ( 0.000 -1.332 0.499) 1.423 2.899 ( 0.000 1.332 0.499) 1.423 2.954 ( 0.000 -1.741 -0.185) 1.750 2.954 ( 0.000 1.741 -0.185) 1.750 2.963 ( 0.000 -2.769 -1.004) 2.945 2.963 ( 0.000 2.769 -1.004) 2.945 3.012 ( 0.000 -5.242 3.573) 6.344 3.012 ( 0.000 5.242 3.573) 6.344 3.059 ( 0.000 -5.128 -1.226) 5.272 3.059 ( 0.000 5.128 -1.226) 5.272 3.107 ( 0.000 -4.466 -0.439) 4.488 3.107 ( 0.000 4.466 -0.439) 4.488 3.122 ( 0.000 -6.090 -1.976) 6.403 3.122 ( 0.000 6.090 -1.976) 6.403 3.216 ( 0.000 -2.964 3.191) 4.355 3.216 ( 0.000 2.964 3.191) 4.355 3.241 ( 0.000 -1.741 -0.007) 1.741 3.241 ( 0.000 1.741 -0.007) 1.741 3.354 ( 0.000 -1.245 2.405) 2.708 3.354 ( 0.000 1.245 2.405) 2.708 3.402 ( 0.000 -2.887 0.239) 2.897 3.402 ( 0.000 2.887 0.239) 2.897 3.436 ( 0.000 -3.266 -2.249) 3.966 3.436 ( 0.000 3.266 -2.249) 3.966 3.463 ( 0.000 -0.809 -2.388) 2.522 3.463 ( 0.000 0.809 -2.388) 2.522 3.524 ( 0.000 -1.268 0.369) 1.321 3.524 ( 0.000 1.268 0.369) 1.321 3.531 ( 0.000 -1.047 -0.344) 1.102 3.531 ( 0.000 1.047 -0.344) 1.102 3.896 ( 0.000 -3.392 2.067) 3.973 3.896 ( 0.000 3.392 2.067) 3.973 3.927 ( 0.000 -2.220 -1.350) 2.598 3.927 ( 0.000 2.220 -1.350) 2.598 4.982 ( 0.000 -0.544 1.299) 1.409 4.982 ( 0.000 0.544 1.299) 1.409 5.009 ( 0.000 -0.190 -1.579) 1.590 5.009 ( 0.000 0.190 -1.579) 1.590 5.056 ( 0.000 -2.326 1.766) 2.920 5.056 ( 0.000 2.326 1.766) 2.920 5.093 ( 0.000 -3.056 -2.145) 3.733 5.093 ( 0.000 3.056 -2.145) 3.733 5.255 ( 0.000 -0.851 0.172) 0.868 5.255 ( 0.000 0.851 0.172) 0.868 5.263 ( 0.000 -0.250 -0.829) 0.866 5.263 ( 0.000 0.250 -0.829) 0.866 5.416 ( 0.000 -5.762 6.764) 8.886 5.416 ( 0.000 5.762 6.764) 8.886 5.541 ( 0.000 -5.567 -6.967) 8.918 5.541 ( 0.000 5.567 -6.967) 8.918 6.000 ( 0.000 -2.124 2.368) 3.180 6.000 ( 0.000 2.124 2.368) 3.180 6.065 ( 0.000 -2.311 -4.741) 5.274 6.065 ( 0.000 2.311 -4.741) 5.274 6.111 ( 0.000 -3.967 -0.037) 3.967 6.111 ( 0.000 3.967 -0.037) 3.967 6.114 ( 0.000 -2.962 -1.026) 3.134 6.114 ( 0.000 2.962 -1.026) 3.134 6.946 ( 0.000 -0.573 11.703) 11.717 6.946 ( 0.000 0.573 11.703) 11.717 7.132 ( 0.000 -1.393 -9.529) 9.631 7.132 ( 0.000 1.393 -9.529) 9.631 7.347 ( 0.000 -5.661 4.122) 7.002 7.347 ( 0.000 5.661 4.122) 7.002 7.407 ( 0.000 -5.465 -0.893) 5.537 7.407 ( 0.000 5.465 -0.893) 5.537 7.602 ( 0.000 -3.257 -1.400) 3.545 7.602 ( 0.000 3.257 -1.400) 3.545 7.618 ( 0.000 -3.161 -2.152) 3.824 7.618 ( 0.000 3.161 -2.152) 3.824 8.048 ( 0.000 -6.727 5.452) 8.658 8.048 ( 0.000 6.727 5.452) 8.658 8.113 ( 0.000 -8.051 -1.106) 8.127 8.113 ( 0.000 8.051 -1.106) 8.127 8.651 ( 0.000 -5.464 5.630) 7.846 8.651 ( 0.000 5.464 5.630) 7.846 8.761 ( 0.000 -4.490 -5.643) 7.212 8.761 ( 0.000 4.490 -5.643) 7.212 8.986 ( 0.000 -1.752 2.991) 3.467 8.986 ( 0.000 1.752 2.991) 3.467 9.049 ( 0.000 -7.165 -3.848) 8.132 9.049 ( 0.000 7.165 -3.848) 8.132 11.292 ( 0.000 -2.455 4.442) 5.075 11.292 ( 0.000 2.455 4.442) 5.075 11.361 ( 0.000 -3.231 -2.574) 4.131 11.361 ( 0.000 3.231 -2.574) 4.131 11.412 ( 0.000 -3.705 1.723) 4.086 11.412 ( 0.000 3.705 1.723) 4.086 11.473 ( 0.000 -2.481 -5.561) 6.089 11.473 ( 0.000 2.481 -5.561) 6.089 11.582 ( 0.000 -7.101 0.361) 7.110 11.582 ( 0.000 7.101 0.361) 7.110 11.596 ( 0.000 -7.272 -1.139) 7.360 11.596 ( 0.000 7.272 -1.139) 7.360 12.214 ( 0.000 -7.128 19.078) 20.366 12.214 ( 0.000 7.128 19.078) 20.366 12.575 ( 0.000 -2.879 -21.218) 21.412 12.575 ( 0.000 2.879 -21.218) 21.412 13.579 ( 0.000 -6.439 9.452) 11.437 13.579 ( 0.000 6.439 9.452) 11.437 13.725 ( 0.000 -7.387 -7.322) 10.400 13.725 ( 0.000 7.387 -7.322) 10.400 14.081 ( 0.000 -1.337 3.766) 3.996 14.081 ( 0.000 1.337 3.766) 3.996 14.131 ( 0.000 -1.650 -1.938) 2.545 14.131 ( 0.000 1.650 -1.938) 2.545 ======================= Grid point 51 (22/24) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 5.569 -5.287 6.838) 10.282 0.691 ( 5.569 5.287 6.838) 10.282 0.749 ( 4.645 -7.257 4.091) 9.538 0.749 ( 4.645 7.257 4.091) 9.538 0.816 ( 3.532 -4.763 -2.303) 6.361 0.816 ( 3.532 4.763 -2.303) 6.361 0.918 ( 3.999 -4.090 -7.145) 9.153 0.918 ( 3.999 4.090 -7.145) 9.153 1.048 ( 4.734 -4.691 4.704) 8.158 1.048 ( 4.734 4.691 4.704) 8.158 1.121 ( 6.024 -3.797 -1.961) 7.386 1.121 ( 6.024 3.797 -1.961) 7.386 1.196 ( 5.365 -1.816 3.665) 6.746 1.196 ( 5.365 1.816 3.665) 6.746 1.238 ( 2.313 -4.273 -1.125) 4.988 1.238 ( 2.313 4.273 -1.125) 4.988 1.319 ( 5.540 -5.715 -1.988) 8.204 1.319 ( 5.540 5.715 -1.988) 8.204 1.373 ( 4.809 -3.994 -6.467) 8.995 1.373 ( 4.809 3.994 -6.467) 8.995 1.496 ( 0.361 -1.848 0.737) 2.022 1.496 ( 0.361 1.848 0.737) 2.022 1.519 ( 0.016 -0.171 -1.111) 1.124 1.519 ( 0.016 0.171 -1.111) 1.124 1.595 ( 0.750 -1.408 2.956) 3.359 1.595 ( 0.750 1.408 2.956) 3.359 1.618 ( -0.207 -0.262 -0.428) 0.543 1.618 ( -0.207 0.262 -0.428) 0.543 1.675 ( -0.661 -1.206 0.155) 1.384 1.675 ( -0.661 1.206 0.155) 1.384 1.704 ( 0.627 -1.422 -2.760) 3.168 1.704 ( 0.627 1.422 -2.760) 3.168 1.772 ( -1.777 -1.006 1.175) 2.356 1.772 ( -1.777 1.006 1.175) 2.356 1.785 ( -3.055 -0.322 0.077) 3.073 1.785 ( -3.055 0.322 0.077) 3.073 1.835 ( -4.415 -3.019 1.328) 5.511 1.835 ( -4.415 3.019 1.328) 5.511 1.868 ( -3.046 -2.127 -2.673) 4.577 1.868 ( -3.046 2.127 -2.673) 4.577 1.948 ( 0.434 -1.868 1.537) 2.458 1.948 ( 0.434 1.868 1.537) 2.458 1.969 ( 0.949 -0.452 0.652) 1.237 1.969 ( 0.949 0.452 0.652) 1.237 1.991 ( 1.278 -2.369 1.948) 3.323 1.991 ( 1.278 2.369 1.948) 3.323 2.051 ( -1.193 -0.815 -1.652) 2.195 2.051 ( -1.193 0.815 -1.652) 2.195 2.076 ( -0.590 -0.373 0.564) 0.897 2.076 ( -0.590 0.373 0.564) 0.897 2.085 ( -1.253 -1.225 -0.991) 2.014 2.085 ( -1.253 1.225 -0.991) 2.014 2.109 ( -1.240 -2.890 1.536) 3.500 2.109 ( -1.240 2.890 1.536) 3.500 2.147 ( -1.426 -3.268 -1.305) 3.797 2.147 ( -1.426 3.268 -1.305) 3.797 2.208 ( 0.912 -1.808 4.240) 4.699 2.208 ( 0.912 1.808 4.240) 4.699 2.233 ( -0.592 -0.368 0.649) 0.952 2.233 ( -0.592 0.368 0.649) 0.952 2.269 ( -1.655 -1.956 2.070) 3.294 2.269 ( -1.655 1.956 2.070) 3.294 2.315 ( -0.843 -0.547 0.502) 1.123 2.315 ( -0.843 0.547 0.502) 1.123 2.355 ( -2.263 -1.900 0.856) 3.076 2.355 ( -2.263 1.900 0.856) 3.076 2.396 ( -0.313 -1.376 -3.394) 3.675 2.396 ( -0.313 1.376 -3.394) 3.675 2.481 ( 0.189 -0.490 -0.670) 0.851 2.481 ( 0.189 0.490 -0.670) 0.851 2.493 ( 1.428 -0.331 -1.770) 2.298 2.493 ( 1.428 0.331 -1.770) 2.298 2.572 ( -2.195 -2.801 0.637) 3.615 2.572 ( -2.195 2.801 0.637) 3.615 2.597 ( -2.758 -3.279 -2.061) 4.754 2.597 ( -2.758 3.279 -2.061) 4.754 2.672 ( -0.337 -2.215 1.073) 2.485 2.672 ( -0.337 2.215 1.073) 2.485 2.690 ( 0.006 -1.725 -0.194) 1.736 2.690 ( 0.006 1.725 -0.194) 1.736 2.751 ( -2.798 -4.763 -0.294) 5.532 2.751 ( -2.798 4.763 -0.294) 5.532 2.763 ( -2.002 -4.888 -0.922) 5.362 2.763 ( -2.002 4.888 -0.922) 5.362 2.858 ( -2.607 -2.607 0.546) 3.727 2.858 ( -2.607 2.607 0.546) 3.727 2.870 ( -3.120 -2.308 -0.478) 3.910 2.870 ( -3.120 2.308 -0.478) 3.910 2.956 ( 1.122 -4.009 0.237) 4.169 2.956 ( 1.122 4.009 0.237) 4.169 2.970 ( 0.450 -3.425 -1.112) 3.629 2.970 ( 0.450 3.425 -1.112) 3.629 3.048 ( 2.256 -1.322 2.348) 3.515 3.048 ( 2.256 1.322 2.348) 3.515 3.072 ( 2.079 -1.417 0.288) 2.533 3.072 ( 2.079 1.417 0.288) 2.533 3.114 ( 0.772 -3.932 -0.390) 4.026 3.114 ( 0.772 3.932 -0.390) 4.026 3.129 ( 0.597 -4.861 -1.740) 5.197 3.129 ( 0.597 4.861 -1.740) 5.197 3.230 ( 1.105 -2.220 2.718) 3.679 3.230 ( 1.105 2.220 2.718) 3.679 3.251 ( 0.583 -1.598 -0.129) 1.706 3.251 ( 0.583 1.598 -0.129) 1.706 3.360 ( -0.024 -1.205 1.766) 2.138 3.360 ( -0.024 1.205 1.766) 2.138 3.392 ( -1.499 -1.925 0.235) 2.451 3.392 ( -1.499 1.925 0.235) 2.451 3.417 ( -2.226 -1.598 -0.912) 2.888 3.417 ( -2.226 1.598 -0.912) 2.888 3.442 ( -0.857 -1.675 -2.227) 2.915 3.442 ( -0.857 1.675 -2.227) 2.915 3.547 ( 2.224 -2.044 0.329) 3.038 3.547 ( 2.224 2.044 0.329) 3.038 3.559 ( 2.649 -1.694 -0.808) 3.246 3.559 ( 2.649 1.694 -0.808) 3.246 3.877 ( -1.694 -3.972 1.399) 4.539 3.877 ( -1.694 3.972 1.399) 4.539 3.898 ( -2.492 -2.932 -0.923) 3.957 3.898 ( -2.492 2.932 -0.923) 3.957 5.016 ( 2.189 -0.489 0.801) 2.381 5.016 ( 2.189 0.489 0.801) 2.381 5.035 ( 1.494 -1.336 -1.266) 2.371 5.035 ( 1.494 1.336 -1.266) 2.371 5.067 ( 0.299 -2.152 2.482) 3.299 5.067 ( 0.299 2.152 2.482) 3.299 5.115 ( 0.633 -2.765 -2.605) 3.851 5.115 ( 0.633 2.765 -2.605) 3.851 5.192 ( -5.417 -0.633 0.791) 5.511 5.192 ( -5.417 0.633 0.791) 5.511 5.212 ( -3.663 -0.208 -1.670) 4.031 5.212 ( -3.663 0.208 -1.670) 4.031 5.358 ( -4.146 -5.407 6.251) 9.246 5.358 ( -4.146 5.407 6.251) 9.246 5.465 ( -5.688 -7.149 -5.606) 10.718 5.465 ( -5.688 7.149 -5.606) 10.718 6.079 ( 5.597 -1.660 0.802) 5.893 6.079 ( 5.597 1.660 0.802) 5.893 6.102 ( 2.873 -2.527 -1.333) 4.052 6.102 ( 2.873 2.527 -1.333) 4.052 6.129 ( 2.748 -3.285 0.705) 4.340 6.129 ( 2.748 3.285 0.705) 4.340 6.156 ( 5.103 -0.852 -2.962) 5.962 6.156 ( 5.103 0.852 -2.962) 5.962 6.982 ( 3.048 -0.788 9.934) 10.420 6.982 ( 3.048 0.788 9.934) 10.420 7.131 ( 0.723 -3.383 -5.968) 6.898 7.131 ( 0.723 3.383 -5.968) 6.898 7.362 ( -1.074 -2.876 1.823) 3.571 7.362 ( -1.074 2.876 1.823) 3.571 7.449 ( -0.331 -3.434 -5.605) 6.582 7.449 ( -0.331 3.434 -5.605) 6.582 7.621 ( 5.136 -3.708 3.672) 7.322 7.621 ( 5.136 3.708 3.672) 7.322 7.679 ( 6.689 -4.336 -1.795) 8.171 7.679 ( 6.689 4.336 -1.795) 8.171 8.057 ( 0.526 -6.728 4.290) 7.997 8.057 ( 0.526 6.728 4.290) 7.997 8.114 ( -0.094 -8.850 -1.527) 8.981 8.114 ( -0.094 8.850 -1.527) 8.981 8.594 ( -4.611 -3.725 4.421) 7.395 8.594 ( -4.611 3.725 4.421) 7.395 8.688 ( -6.268 -3.421 -5.409) 8.958 8.688 ( -6.268 3.421 -5.409) 8.958 8.929 ( -5.193 -1.631 2.591) 6.028 8.929 ( -5.193 1.631 2.591) 6.028 8.976 ( -6.210 -4.525 -2.553) 8.096 8.976 ( -6.210 4.525 -2.553) 8.096 11.278 ( -0.753 -1.960 3.267) 3.883 11.278 ( -0.753 1.960 3.267) 3.883 11.343 ( -0.350 -3.775 -3.821) 5.382 11.343 ( -0.350 3.775 -3.821) 5.382 11.449 ( 3.427 -6.032 2.647) 7.426 11.449 ( 3.427 6.032 2.647) 7.426 11.507 ( 2.459 -6.466 -4.243) 8.115 11.507 ( 2.459 6.466 -4.243) 8.115 11.694 ( 7.586 -7.848 1.072) 10.968 11.694 ( 7.586 7.848 1.072) 10.968 11.709 ( 8.417 -8.391 -0.588) 11.899 11.709 ( 8.417 8.391 -0.588) 11.899 12.278 ( 6.098 -5.701 15.086) 17.242 12.278 ( 6.098 5.701 15.086) 17.242 12.570 ( -0.015 -9.050 -17.033) 19.288 12.570 ( -0.015 9.050 -17.033) 19.288 13.576 ( -0.051 -5.293 8.054) 9.638 13.576 ( -0.051 5.293 8.054) 9.638 13.707 ( -1.550 -6.436 -6.794) 9.486 13.707 ( -1.550 6.436 -6.794) 9.486 14.016 ( -5.599 -1.667 3.618) 6.871 14.016 ( -5.599 1.667 3.618) 6.871 14.065 ( -5.768 -1.345 -1.955) 6.237 14.065 ( -5.768 1.345 -1.955) 6.237 ======================= Grid point 53 (23/24) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 8.696 -4.970 3.381) 10.572 0.845 ( 8.696 4.970 3.381) 10.572 0.889 ( 8.018 -3.977 1.207) 9.032 0.889 ( 8.018 3.977 1.207) 9.032 0.927 ( 6.877 -3.805 1.084) 7.934 0.927 ( 6.877 3.805 1.084) 7.934 1.029 ( 6.267 -5.476 -6.762) 10.723 1.029 ( 6.267 5.476 -6.762) 10.723 1.132 ( 3.489 -3.526 3.085) 5.842 1.132 ( 3.489 3.526 3.085) 5.842 1.198 ( 1.463 -0.871 -3.508) 3.900 1.198 ( 1.463 0.871 -3.508) 3.900 1.308 ( 3.592 -3.679 2.495) 5.715 1.308 ( 3.592 3.679 2.495) 5.715 1.332 ( 3.704 -3.711 0.700) 5.290 1.332 ( 3.704 3.711 0.700) 5.290 1.426 ( 2.370 -1.285 0.292) 2.712 1.426 ( 2.370 1.285 0.292) 2.712 1.458 ( 2.354 -1.290 -2.014) 3.356 1.458 ( 2.354 1.290 -2.014) 3.356 1.513 ( 0.979 -1.320 1.701) 2.365 1.513 ( 0.979 1.320 1.701) 2.365 1.549 ( 1.013 -0.868 -2.082) 2.473 1.549 ( 1.013 0.868 -2.082) 2.473 1.592 ( -0.539 -0.696 1.838) 2.038 1.592 ( -0.539 0.696 1.838) 2.038 1.616 ( 0.431 -1.523 0.956) 1.849 1.616 ( 0.431 1.523 0.956) 1.849 1.622 ( -3.888 -1.609 0.061) 4.208 1.622 ( -3.888 1.609 0.061) 4.208 1.679 ( -0.681 -1.483 -2.333) 2.847 1.679 ( -0.681 1.483 -2.333) 2.847 1.731 ( -0.582 -1.389 0.905) 1.757 1.731 ( -0.582 1.389 0.905) 1.757 1.749 ( -2.050 -2.059 -0.813) 3.017 1.749 ( -2.050 2.059 -0.813) 3.017 1.783 ( -0.418 -3.332 0.520) 3.399 1.783 ( -0.418 3.332 0.520) 3.399 1.822 ( -0.663 -1.736 -3.451) 3.920 1.822 ( -0.663 1.736 -3.451) 3.920 1.911 ( -2.324 -1.904 2.215) 3.733 1.911 ( -2.324 1.904 2.215) 3.733 1.951 ( -2.777 -2.395 -1.269) 3.881 1.951 ( -2.777 2.395 -1.269) 3.881 1.992 ( -1.534 -1.726 1.996) 3.052 1.992 ( -1.534 1.726 1.996) 3.052 2.028 ( -1.917 -1.837 -0.499) 2.702 2.028 ( -1.917 1.837 -0.499) 2.702 2.071 ( -0.810 -1.780 2.367) 3.070 2.071 ( -0.810 1.780 2.367) 3.070 2.099 ( 1.547 -2.562 -0.267) 3.005 2.099 ( 1.547 2.562 -0.267) 3.005 2.105 ( 1.389 -2.915 -0.692) 3.302 2.105 ( 1.389 2.915 -0.692) 3.302 2.129 ( -0.226 -1.998 -2.808) 3.453 2.129 ( -0.226 1.998 -2.808) 3.453 2.185 ( -0.819 -3.088 1.315) 3.455 2.185 ( -0.819 3.088 1.315) 3.455 2.216 ( -0.786 -2.075 -1.203) 2.524 2.216 ( -0.786 2.075 -1.203) 2.524 2.235 ( -1.246 -1.307 2.371) 2.980 2.235 ( -1.246 1.307 2.371) 2.980 2.274 ( -2.921 -1.089 -0.859) 3.233 2.274 ( -2.921 1.089 -0.859) 3.233 2.324 ( 0.588 -0.298 4.609) 4.656 2.324 ( 0.588 0.298 4.609) 4.656 2.401 ( -0.472 -1.078 -2.709) 2.953 2.401 ( -0.472 1.078 -2.709) 2.953 2.450 ( -1.994 -3.148 0.571) 3.770 2.450 ( -1.994 3.148 0.571) 3.770 2.488 ( -2.488 -3.140 -2.694) 4.828 2.488 ( -2.488 3.140 -2.694) 4.828 2.542 ( -0.127 -3.126 1.070) 3.307 2.542 ( -0.127 3.126 1.070) 3.307 2.570 ( -0.129 -1.903 -1.519) 2.438 2.570 ( -0.129 1.903 -1.519) 2.438 2.652 ( -1.209 -4.111 0.436) 4.307 2.652 ( -1.209 4.111 0.436) 4.307 2.668 ( -1.848 -5.099 -1.042) 5.523 2.668 ( -1.848 5.099 -1.042) 5.523 2.720 ( -0.021 -2.950 2.970) 4.186 2.720 ( -0.021 2.950 2.970) 4.186 2.750 ( -0.658 -2.203 0.077) 2.300 2.750 ( -0.658 2.203 0.077) 2.300 2.797 ( -1.601 -2.610 0.467) 3.097 2.797 ( -1.601 2.610 0.467) 3.097 2.823 ( 0.412 -2.823 -1.013) 3.027 2.823 ( 0.412 2.823 -1.013) 3.027 2.963 ( -0.234 -2.699 0.360) 2.733 2.963 ( -0.234 2.699 0.360) 2.733 2.998 ( 1.007 -3.447 -2.376) 4.306 2.998 ( 1.007 3.447 -2.376) 4.306 3.082 ( 0.764 -1.316 1.219) 1.949 3.082 ( 0.764 1.316 1.219) 1.949 3.104 ( 0.024 -0.961 -0.826) 1.268 3.104 ( 0.024 0.961 -0.826) 1.268 3.134 ( 0.572 -0.609 0.601) 1.029 3.134 ( 0.572 0.609 0.601) 1.029 3.146 ( 1.265 -0.557 -0.567) 1.493 3.146 ( 1.265 0.557 -0.567) 1.493 3.237 ( -2.048 -0.378 1.850) 2.786 3.237 ( -2.048 0.378 1.850) 2.786 3.258 ( 0.021 -0.129 0.547) 0.562 3.258 ( 0.021 0.129 0.547) 0.562 3.311 ( -3.180 -0.666 0.161) 3.253 3.311 ( -3.180 0.666 0.161) 3.253 3.335 ( -1.199 -2.705 -1.412) 3.279 3.335 ( -1.199 2.705 -1.412) 3.279 3.421 ( 1.672 -0.682 1.143) 2.137 3.421 ( 1.672 0.682 1.143) 2.137 3.443 ( 0.503 -2.111 -1.143) 2.452 3.443 ( 0.503 2.111 -1.143) 2.452 3.606 ( 2.908 -2.935 0.673) 4.187 3.606 ( 2.908 2.935 0.673) 4.187 3.623 ( 3.053 -2.817 -1.094) 4.295 3.623 ( 3.053 2.817 -1.094) 4.295 3.832 ( -2.443 -4.568 0.345) 5.192 3.832 ( -2.443 4.568 0.345) 5.192 3.836 ( -3.184 -3.888 -0.091) 5.026 3.836 ( -3.184 3.888 -0.091) 5.026 4.980 ( -5.604 -1.336 0.610) 5.793 4.980 ( -5.604 1.336 0.610) 5.793 4.991 ( -6.360 -1.389 -0.519) 6.531 4.991 ( -6.360 1.389 -0.519) 6.531 5.031 ( -4.152 -1.049 0.344) 4.297 5.031 ( -4.152 1.049 0.344) 4.297 5.042 ( -5.786 -1.125 -0.553) 5.921 5.042 ( -5.786 1.125 -0.553) 5.921 5.147 ( 2.390 -0.790 2.001) 3.216 5.147 ( 2.390 0.790 2.001) 3.216 5.186 ( 0.812 -0.801 -2.092) 2.382 5.186 ( 0.812 0.801 -2.092) 2.382 5.323 ( 1.088 -2.481 2.857) 3.937 5.323 ( 1.088 2.481 2.857) 3.937 5.379 ( -1.762 -5.829 -3.149) 6.855 5.379 ( -1.762 5.829 -3.149) 6.855 6.178 ( 4.889 -4.870 -0.060) 6.900 6.178 ( 4.889 4.870 -0.060) 6.900 6.185 ( 4.971 -4.308 -0.829) 6.630 6.185 ( 4.971 4.308 -0.829) 6.630 6.247 ( 6.389 -0.831 2.866) 7.052 6.247 ( 6.389 0.831 2.866) 7.052 6.298 ( 6.700 -3.877 -2.961) 8.288 6.298 ( 6.700 3.877 -2.961) 8.288 7.052 ( 3.276 -1.084 7.523) 8.277 7.052 ( 3.276 1.084 7.523) 8.277 7.153 ( 0.556 -5.034 -0.574) 5.097 7.153 ( 0.556 5.034 -0.574) 5.097 7.306 ( -2.617 -1.867 -2.248) 3.923 7.306 ( -2.617 1.867 -2.248) 3.923 7.385 ( -4.047 -3.609 -7.594) 9.331 7.385 ( -4.047 3.609 -7.594) 9.331 7.783 ( 8.149 -5.506 6.569) 11.827 7.783 ( 8.149 5.506 6.569) 11.827 7.854 ( 7.658 -5.882 -0.391) 9.664 7.854 ( 7.658 5.882 -0.391) 9.664 8.057 ( -0.566 -4.117 1.312) 4.358 8.057 ( -0.566 4.117 1.312) 4.358 8.099 ( -1.534 -7.887 -2.331) 8.366 8.099 ( -1.534 7.887 -2.331) 8.366 8.505 ( -3.036 -2.367 1.829) 4.262 8.505 ( -3.036 2.367 1.829) 4.262 8.548 ( -5.777 -1.061 -2.747) 6.484 8.548 ( -5.777 1.061 -2.747) 6.484 8.791 ( -7.127 -2.043 1.788) 7.627 8.791 ( -7.127 2.043 1.788) 7.627 8.822 ( -7.780 -1.825 -1.570) 8.144 8.822 ( -7.780 1.825 -1.570) 8.144 11.280 ( 0.981 -0.754 2.733) 3.000 11.280 ( 0.981 0.754 2.733) 3.000 11.344 ( 0.165 -2.001 -4.617) 5.034 11.344 ( 0.165 2.001 -4.617) 5.034 11.495 ( -0.015 -6.678 3.287) 7.443 11.495 ( -0.015 6.678 3.287) 7.443 11.538 ( -0.336 -8.728 -1.722) 8.903 11.538 ( -0.336 8.728 -1.722) 8.903 11.866 ( 8.911 -5.047 1.442) 10.342 11.866 ( 8.911 5.047 1.442) 10.342 11.891 ( 8.574 -7.292 -1.308) 11.332 11.891 ( 8.574 7.292 -1.308) 11.332 12.437 ( 7.764 -6.749 7.545) 12.757 12.437 ( 7.764 6.749 7.545) 12.757 12.588 ( 1.460 -12.713 -8.742) 15.498 12.588 ( 1.460 12.713 -8.742) 15.498 13.588 ( 1.417 -3.637 4.747) 6.146 13.588 ( 1.417 3.637 4.747) 6.146 13.674 ( -1.221 -4.529 -4.806) 6.716 13.674 ( -1.221 4.529 -4.806) 6.716 13.877 ( -7.025 -2.355 2.862) 7.943 13.877 ( -7.025 2.355 2.862) 7.943 13.917 ( -7.775 -1.727 -1.647) 8.133 13.917 ( -7.775 1.727 -1.647) 8.133 ======================= Grid point 55 (24/24) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 8.174 -2.442 0.734) 8.562 1.032 ( 8.174 2.442 0.734) 8.562 1.051 ( 6.671 -2.210 -0.969) 7.094 1.051 ( 6.671 2.210 -0.969) 7.094 1.090 ( 7.636 -3.032 3.247) 8.834 1.090 ( 7.636 3.032 3.247) 8.834 1.155 ( 2.285 -1.938 -3.202) 4.385 1.155 ( 2.285 1.938 -3.202) 4.385 1.171 ( 0.793 -3.268 0.473) 3.396 1.171 ( 0.793 3.268 0.473) 3.396 1.195 ( -1.513 -2.466 -1.580) 3.296 1.195 ( -1.513 2.466 -1.580) 3.296 1.304 ( -2.932 -1.423 1.658) 3.656 1.304 ( -2.932 1.423 1.658) 3.656 1.342 ( -3.682 -3.695 -2.228) 5.672 1.342 ( -3.682 3.695 -2.228) 5.672 1.417 ( -0.810 -1.037 0.873) 1.579 1.417 ( -0.810 1.037 0.873) 1.579 1.434 ( -2.806 -0.310 -0.890) 2.960 1.434 ( -2.806 0.310 -0.890) 2.960 1.489 ( -0.292 -0.811 1.314) 1.572 1.489 ( -0.292 0.811 1.314) 1.572 1.513 ( -1.956 -0.932 -1.401) 2.580 1.513 ( -1.956 0.932 -1.401) 2.580 1.601 ( 1.702 -1.425 3.265) 3.948 1.601 ( 1.702 1.425 3.265) 3.948 1.628 ( 0.270 -2.438 3.837) 4.554 1.628 ( 0.270 2.438 3.837) 4.554 1.650 ( 1.397 -0.627 -1.308) 2.014 1.650 ( 1.397 0.627 -1.308) 2.014 1.680 ( -0.598 -1.339 -1.160) 1.870 1.680 ( -0.598 1.339 -1.160) 1.870 1.736 ( 1.564 -0.657 -0.612) 1.804 1.736 ( 1.564 0.657 -0.612) 1.804 1.747 ( 1.770 -1.216 -1.246) 2.482 1.747 ( 1.770 1.216 -1.246) 2.482 1.778 ( -0.530 -0.600 -0.654) 1.034 1.778 ( -0.530 0.600 -0.654) 1.034 1.797 ( -2.372 -0.335 -1.691) 2.932 1.797 ( -2.372 0.335 -1.691) 2.932 1.879 ( 0.030 -3.321 2.060) 3.908 1.879 ( 0.030 3.321 2.060) 3.908 1.913 ( -1.379 -3.678 -0.436) 3.952 1.913 ( -1.379 3.678 -0.436) 3.952 1.934 ( -1.834 -2.804 1.215) 3.564 1.934 ( -1.834 2.804 1.215) 3.564 1.966 ( -3.102 -4.829 -0.988) 5.824 1.966 ( -3.102 4.829 -0.988) 5.824 2.081 ( 1.486 -2.322 1.020) 2.940 2.081 ( 1.486 2.322 1.020) 2.940 2.107 ( -0.373 -1.416 -0.782) 1.660 2.107 ( -0.373 1.416 -0.782) 1.660 2.120 ( 0.233 -2.986 0.792) 3.098 2.120 ( 0.233 2.986 0.792) 3.098 2.137 ( -0.472 -1.779 -1.003) 2.096 2.137 ( -0.472 1.779 -1.003) 2.096 2.179 ( 0.472 -1.679 0.105) 1.747 2.179 ( 0.472 1.679 0.105) 1.747 2.195 ( -0.876 -1.462 -0.891) 1.923 2.195 ( -0.876 1.462 -0.891) 1.923 2.238 ( 1.178 -0.903 -0.026) 1.485 2.238 ( 1.178 0.903 -0.026) 1.485 2.254 ( -0.282 -0.732 -1.200) 1.434 2.254 ( -0.282 0.732 -1.200) 1.434 2.349 ( 1.279 -2.408 3.915) 4.771 2.349 ( 1.279 2.408 3.915) 4.771 2.371 ( -0.766 -0.715 2.088) 2.336 2.371 ( -0.766 0.715 2.088) 2.336 2.442 ( -0.228 -2.183 -2.761) 3.528 2.442 ( -0.228 2.183 -2.761) 3.528 2.456 ( -0.626 -2.431 -4.280) 4.962 2.456 ( -0.626 2.431 -4.280) 4.962 2.547 ( 1.176 -2.056 0.692) 2.467 2.547 ( 1.176 2.056 0.692) 2.467 2.560 ( 0.216 -1.022 -0.673) 1.243 2.560 ( 0.216 1.022 -0.673) 1.243 2.619 ( -1.914 -2.014 0.603) 2.843 2.619 ( -1.914 2.014 0.603) 2.843 2.632 ( -2.676 -1.915 -0.597) 3.344 2.632 ( -2.676 1.915 -0.597) 3.344 2.714 ( 1.921 -3.807 3.930) 5.799 2.714 ( 1.921 3.807 3.930) 5.799 2.768 ( -0.797 -2.938 3.998) 5.025 2.768 ( -0.797 2.938 3.998) 5.025 2.790 ( 2.200 -1.251 -2.704) 3.704 2.790 ( 2.200 1.251 -2.704) 3.704 2.854 ( -0.375 -2.593 -3.548) 4.410 2.854 ( -0.375 2.593 -3.548) 4.410 2.958 ( 1.538 -2.177 2.577) 3.708 2.958 ( 1.538 2.177 2.577) 3.708 3.012 ( 0.715 -1.519 -1.665) 2.364 3.012 ( 0.715 1.519 -1.665) 2.364 3.056 ( -3.439 -1.567 0.565) 3.821 3.056 ( -3.439 1.567 0.565) 3.821 3.073 ( -2.468 -1.505 -0.703) 2.975 3.073 ( -2.468 1.505 -0.703) 2.975 3.141 ( 1.047 -1.153 1.395) 2.091 3.141 ( 1.047 1.153 1.395) 2.091 3.167 ( -0.571 -1.269 -0.323) 1.429 3.167 ( -0.571 1.269 -0.323) 1.429 3.190 ( -0.127 -0.686 0.345) 0.778 3.190 ( -0.127 0.686 0.345) 0.778 3.215 ( -1.926 -0.460 -1.130) 2.280 3.215 ( -1.926 0.460 -1.130) 2.280 3.316 ( 1.541 -0.329 1.020) 1.877 3.316 ( 1.541 0.329 1.020) 1.877 3.336 ( -0.114 -1.732 -0.921) 1.965 3.336 ( -0.114 1.732 -0.921) 1.965 3.452 ( 0.993 -0.209 -0.012) 1.015 3.452 ( 0.993 0.209 -0.012) 1.015 3.456 ( 0.555 -1.220 -0.376) 1.392 3.456 ( 0.555 1.220 -0.376) 1.392 3.659 ( 2.034 -2.342 0.854) 3.217 3.659 ( 2.034 2.342 0.854) 3.217 3.673 ( 1.220 -2.381 -0.546) 2.731 3.673 ( 1.220 2.381 -0.546) 2.731 3.778 ( -1.750 -2.710 0.263) 3.236 3.778 ( -1.750 2.710 0.263) 3.236 3.783 ( -1.857 -3.273 -0.305) 3.775 3.783 ( -1.857 3.273 -0.305) 3.775 4.871 ( -3.220 -0.539 0.182) 3.269 4.871 ( -3.220 0.539 0.182) 3.269 4.873 ( -3.444 -0.236 -0.057) 3.452 4.873 ( -3.444 0.236 -0.057) 3.452 4.944 ( -2.689 -0.451 0.018) 2.726 4.944 ( -2.689 0.451 0.018) 2.726 4.945 ( -2.801 -0.705 -0.141) 2.892 4.945 ( -2.801 0.705 -0.141) 2.892 5.197 ( 1.621 -0.601 0.886) 1.943 5.197 ( 1.621 0.601 0.886) 1.943 5.207 ( 0.574 -0.741 -0.134) 0.947 5.207 ( 0.574 0.741 -0.134) 0.947 5.355 ( 1.217 -0.652 0.046) 1.381 5.355 ( 1.217 0.652 0.046) 1.381 5.368 ( -0.144 -2.911 -1.250) 3.172 5.368 ( -0.144 2.911 -1.250) 3.172 6.273 ( 3.351 -3.858 0.447) 5.130 6.273 ( 3.351 3.858 0.447) 5.130 6.282 ( 2.915 -0.553 -0.376) 2.991 6.282 ( 2.915 0.553 -0.376) 2.991 6.353 ( 3.529 -1.610 1.866) 4.304 6.353 ( 3.529 1.610 1.866) 4.304 6.386 ( 1.071 -3.585 -1.707) 4.112 6.386 ( 1.071 3.585 -1.707) 4.112 7.110 ( 2.141 -2.155 5.681) 6.442 7.110 ( 2.141 2.155 5.681) 6.442 7.143 ( -1.139 -4.354 4.234) 6.180 7.143 ( -1.139 4.354 4.234) 6.180 7.284 ( 0.314 -2.139 -6.468) 6.820 7.284 ( 0.314 2.139 -6.468) 6.820 7.313 ( -2.511 -3.287 -7.351) 8.435 7.313 ( -2.511 3.287 -7.351) 8.435 7.916 ( 4.014 -5.299 6.852) 9.546 7.916 ( 4.014 5.299 6.852) 9.546 7.947 ( 1.080 -5.291 5.550) 7.743 7.947 ( 1.080 5.291 5.550) 7.743 8.045 ( -0.093 -3.739 -3.996) 5.473 8.045 ( -0.093 3.739 -3.996) 5.473 8.062 ( -1.465 -3.716 -3.606) 5.382 8.062 ( -1.465 3.716 -3.606) 5.382 8.473 ( -0.399 -1.898 -0.122) 1.943 8.473 ( -0.399 1.898 -0.122) 1.943 8.478 ( -1.057 -1.785 -0.482) 2.129 8.478 ( -1.057 1.785 -0.482) 2.129 8.672 ( -3.202 -1.515 0.665) 3.605 8.672 ( -3.202 1.515 0.665) 3.605 8.685 ( -4.335 -0.602 -0.746) 4.440 8.685 ( -4.335 0.602 -0.746) 4.440 11.314 ( 1.952 -0.647 1.466) 2.526 11.314 ( 1.952 0.647 1.466) 2.526 11.344 ( -0.541 -0.424 -1.790) 1.918 11.344 ( -0.541 0.424 -1.790) 1.918 11.475 ( -0.593 -2.652 1.507) 3.107 11.475 ( -0.593 2.652 1.507) 3.107 11.499 ( -2.433 -5.024 -1.110) 5.691 11.499 ( -2.433 5.024 -1.110) 5.691 12.028 ( 5.059 -1.235 0.619) 5.244 12.028 ( 5.059 1.235 0.619) 5.244 12.038 ( 4.135 -4.278 -0.437) 5.966 12.038 ( 4.135 4.278 -0.437) 5.966 12.563 ( 3.904 -1.843 1.968) 4.744 12.563 ( 3.904 1.843 1.968) 4.744 12.605 ( -0.324 -7.463 -2.543) 7.891 12.605 ( -0.324 7.463 -2.543) 7.891 13.640 ( 3.596 -2.593 1.496) 4.679 13.640 ( 3.596 2.593 1.496) 4.679 13.671 ( 1.182 -3.033 -1.963) 3.801 13.671 ( 1.182 3.033 -1.963) 3.801 13.746 ( -4.948 -2.362 1.393) 5.657 13.746 ( -4.948 2.362 1.393) 5.657 13.763 ( -6.228 -2.007 -0.633) 6.574 13.763 ( -6.228 2.007 -0.633) 6.574 =================== 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 3/16128 10.0 80.056 60.488 65.595 0.000 0.000 -0.000 3/16128 20.0 14.843 10.257 10.342 0.000 0.000 -0.000 3/16128 30.0 6.714 4.664 4.558 0.000 0.000 -0.000 3/16128 40.0 4.199 2.954 2.827 0.000 0.000 -0.000 3/16128 50.0 3.041 2.162 2.040 0.000 0.000 -0.000 3/16128 60.0 2.384 1.707 1.597 0.000 0.000 -0.000 3/16128 70.0 1.963 1.413 1.314 0.000 0.000 -0.000 3/16128 80.0 1.670 1.207 1.118 0.000 0.000 -0.000 3/16128 90.0 1.456 1.055 0.975 0.000 0.000 -0.000 3/16128 100.0 1.292 0.938 0.865 0.000 0.000 -0.000 3/16128 110.0 1.162 0.845 0.779 0.000 0.000 -0.000 3/16128 120.0 1.057 0.769 0.710 0.000 0.000 -0.000 3/16128 130.0 0.971 0.707 0.652 0.000 0.000 -0.000 3/16128 140.0 0.897 0.654 0.604 0.000 0.000 -0.000 3/16128 150.0 0.835 0.609 0.562 0.000 0.000 -0.000 3/16128 160.0 0.781 0.570 0.526 0.000 0.000 -0.000 3/16128 170.0 0.734 0.536 0.495 0.000 0.000 -0.000 3/16128 180.0 0.692 0.505 0.467 0.000 0.000 -0.000 3/16128 190.0 0.655 0.479 0.443 0.000 0.000 -0.000 3/16128 200.0 0.622 0.454 0.421 0.000 0.000 -0.000 3/16128 210.0 0.592 0.433 0.401 0.000 0.000 -0.000 3/16128 220.0 0.565 0.413 0.383 0.000 0.000 -0.000 3/16128 230.0 0.540 0.395 0.366 0.000 0.000 -0.000 3/16128 240.0 0.518 0.378 0.351 0.000 0.000 -0.000 3/16128 250.0 0.497 0.363 0.337 0.000 0.000 -0.000 3/16128 260.0 0.478 0.349 0.324 0.000 0.000 -0.000 3/16128 270.0 0.460 0.336 0.313 0.000 0.000 -0.000 3/16128 280.0 0.444 0.324 0.302 0.000 0.000 -0.000 3/16128 290.0 0.428 0.313 0.291 0.000 0.000 -0.000 3/16128 300.0 0.414 0.303 0.282 0.000 0.000 -0.000 3/16128 310.0 0.401 0.293 0.273 0.000 0.000 -0.000 3/16128 320.0 0.388 0.284 0.264 0.000 0.000 -0.000 3/16128 330.0 0.377 0.275 0.256 0.000 0.000 -0.000 3/16128 340.0 0.366 0.267 0.249 0.000 0.000 -0.000 3/16128 350.0 0.355 0.260 0.242 0.000 0.000 -0.000 3/16128 360.0 0.345 0.252 0.235 0.000 0.000 -0.000 3/16128 370.0 0.336 0.246 0.229 0.000 0.000 -0.000 3/16128 380.0 0.327 0.239 0.223 0.000 0.000 -0.000 3/16128 390.0 0.319 0.233 0.217 0.000 0.000 -0.000 3/16128 400.0 0.311 0.227 0.212 0.000 0.000 -0.000 3/16128 410.0 0.303 0.222 0.207 0.000 0.000 -0.000 3/16128 420.0 0.296 0.216 0.202 0.000 0.000 -0.000 3/16128 430.0 0.289 0.211 0.197 0.000 0.000 -0.000 3/16128 440.0 0.283 0.207 0.193 0.000 0.000 -0.000 3/16128 450.0 0.276 0.202 0.189 0.000 0.000 -0.000 3/16128 460.0 0.270 0.198 0.185 0.000 0.000 -0.000 3/16128 470.0 0.265 0.194 0.181 0.000 0.000 -0.000 3/16128 480.0 0.259 0.189 0.177 0.000 0.000 -0.000 3/16128 490.0 0.254 0.186 0.173 0.000 0.000 -0.000 3/16128 500.0 0.249 0.182 0.170 0.000 0.000 -0.000 3/16128 510.0 0.244 0.178 0.167 0.000 0.000 -0.000 3/16128 520.0 0.239 0.175 0.163 0.000 0.000 -0.000 3/16128 530.0 0.235 0.172 0.160 0.000 0.000 -0.000 3/16128 540.0 0.231 0.168 0.157 0.000 0.000 -0.000 3/16128 550.0 0.226 0.165 0.155 0.000 0.000 -0.000 3/16128 560.0 0.222 0.162 0.152 0.000 0.000 -0.000 3/16128 570.0 0.218 0.160 0.149 0.000 0.000 -0.000 3/16128 580.0 0.215 0.157 0.147 0.000 0.000 -0.000 3/16128 590.0 0.211 0.154 0.144 0.000 0.000 -0.000 3/16128 600.0 0.208 0.152 0.142 0.000 0.000 -0.000 3/16128 610.0 0.204 0.149 0.139 0.000 0.000 -0.000 3/16128 620.0 0.201 0.147 0.137 0.000 0.000 -0.000 3/16128 630.0 0.198 0.144 0.135 0.000 0.000 -0.000 3/16128 640.0 0.195 0.142 0.133 0.000 0.000 -0.000 3/16128 650.0 0.192 0.140 0.131 0.000 0.000 -0.000 3/16128 660.0 0.189 0.138 0.129 0.000 0.000 -0.000 3/16128 670.0 0.186 0.136 0.127 0.000 0.000 -0.000 3/16128 680.0 0.183 0.134 0.125 0.000 0.000 -0.000 3/16128 690.0 0.181 0.132 0.123 0.000 0.000 -0.000 3/16128 700.0 0.178 0.130 0.122 0.000 0.000 -0.000 3/16128 710.0 0.175 0.128 0.120 0.000 0.000 -0.000 3/16128 720.0 0.173 0.126 0.118 0.000 0.000 -0.000 3/16128 730.0 0.171 0.125 0.117 0.000 0.000 -0.000 3/16128 740.0 0.168 0.123 0.115 0.000 0.000 -0.000 3/16128 750.0 0.166 0.121 0.114 0.000 0.000 -0.000 3/16128 760.0 0.164 0.120 0.112 0.000 0.000 -0.000 3/16128 770.0 0.162 0.118 0.111 0.000 0.000 -0.000 3/16128 780.0 0.160 0.117 0.109 0.000 0.000 -0.000 3/16128 790.0 0.158 0.115 0.108 0.000 0.000 -0.000 3/16128 800.0 0.156 0.114 0.106 0.000 0.000 -0.000 3/16128 810.0 0.154 0.112 0.105 0.000 0.000 -0.000 3/16128 820.0 0.152 0.111 0.104 0.000 0.000 -0.000 3/16128 830.0 0.150 0.110 0.103 0.000 0.000 -0.000 3/16128 840.0 0.148 0.108 0.101 0.000 0.000 -0.000 3/16128 850.0 0.147 0.107 0.100 0.000 0.000 -0.000 3/16128 860.0 0.145 0.106 0.099 0.000 0.000 -0.000 3/16128 870.0 0.143 0.105 0.098 0.000 0.000 -0.000 3/16128 880.0 0.142 0.103 0.097 0.000 0.000 -0.000 3/16128 890.0 0.140 0.102 0.096 0.000 0.000 -0.000 3/16128 900.0 0.138 0.101 0.095 0.000 0.000 -0.000 3/16128 910.0 0.137 0.100 0.094 0.000 0.000 -0.000 3/16128 920.0 0.135 0.099 0.093 0.000 0.000 -0.000 3/16128 930.0 0.134 0.098 0.092 0.000 0.000 -0.000 3/16128 940.0 0.133 0.097 0.091 0.000 0.000 -0.000 3/16128 950.0 0.131 0.096 0.090 0.000 0.000 -0.000 3/16128 960.0 0.130 0.095 0.089 0.000 0.000 -0.000 3/16128 970.0 0.128 0.094 0.088 0.000 0.000 -0.000 3/16128 980.0 0.127 0.093 0.087 0.000 0.000 -0.000 3/16128 990.0 0.126 0.092 0.086 0.000 0.000 -0.000 3/16128 1000.0 0.125 0.091 0.085 0.000 0.000 -0.000 3/16128 Thermal conductivity related properties were written into "kappa-m743.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:11:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|