----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:45:49]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.363388580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.725565860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.416152219999999 Atomic positions (fractional): *1 F 0.99848726140341 0.99842604287116 0.75445148574399 18.998 2 F 0.49848726140341 0.50157395712884 0.74554851425601 18.998 3 F 0.00151273859659 0.49842604287116 0.24554851425601 18.998 4 F 0.99848726140341 0.50157395712884 0.75445148574399 18.998 5 F 0.49848726140341 0.99842604287116 0.74554851425601 18.998 6 F 0.50151273859659 0.49842604287116 0.25445148574399 18.998 7 F 0.00151273859659 0.00157395712884 0.24554851425601 18.998 8 F 0.50151273859659 0.00157395712884 0.25445148574399 18.998 *9 Se 0.24070570463936 0.13454574479750 0.01405767647656 78.960 *10 Se 0.23847513662664 0.75000000000000 0.01593398207939 78.960 11 Se 0.26152486337336 0.25000000000000 0.51593398207939 78.960 12 Se 0.76152486337336 0.25000000000000 0.98406601792061 78.960 13 Se 0.74070570463937 0.36545425520250 0.48594232352344 78.960 14 Se 0.25929429536063 0.86545425520250 0.51405767647656 78.960 15 Se 0.75929429536063 0.63454574479750 0.98594232352344 78.960 16 Se 0.75929429536063 0.86545425520250 0.98594232352344 78.960 17 Se 0.24070570463936 0.36545425520250 0.01405767647656 78.960 18 Se 0.74070570463937 0.13454574479750 0.48594232352344 78.960 19 Se 0.73847513662664 0.75000000000000 0.48406601792061 78.960 20 Se 0.25929429536063 0.63454574479750 0.51405767647656 78.960 *21 Sn 0.63986471119132 0.75000000000000 0.09117519256467 118.710 22 Sn 0.13986471119132 0.75000000000000 0.40882480743533 118.710 23 Sn 0.86013528880868 0.25000000000000 0.59117519256467 118.710 24 Sn 0.36013528880868 0.25000000000000 0.90882480743533 118.710 *25 Ba 0.74512846765348 0.42692198661179 0.99477434272901 137.327 26 Ba 0.24512846765348 0.07307801338820 0.50522565727099 137.327 27 Ba 0.75487153234652 0.57307801338820 0.49477434272901 137.327 28 Ba 0.25487153234652 0.92692198661180 0.00522565727099 137.327 29 Ba 0.25487153234652 0.57307801338820 0.00522565727099 137.327 30 Ba 0.75487153234652 0.92692198661180 0.49477434272901 137.327 31 Ba 0.24512846765348 0.42692198661179 0.50522565727099 137.327 32 Ba 0.74512846765348 0.07307801338820 0.99477434272901 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.363388580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.725565860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.416152219999999 Atomic positions (fractional): *1 F 0.99848726140341 0.99842604287116 0.75445148574399 18.998 > 1 2 F 0.49848726140341 0.50157395712884 0.74554851425601 18.998 > 2 3 F 0.00151273859659 0.49842604287116 0.24554851425601 18.998 > 3 4 F 0.99848726140341 0.50157395712884 0.75445148574399 18.998 > 4 5 F 0.49848726140341 0.99842604287116 0.74554851425601 18.998 > 5 6 F 0.50151273859659 0.49842604287116 0.25445148574399 18.998 > 6 7 F 0.00151273859659 0.00157395712884 0.24554851425601 18.998 > 7 8 F 0.50151273859659 0.00157395712884 0.25445148574399 18.998 > 8 *9 Se 0.24070570463936 0.13454574479750 0.01405767647656 78.960 > 9 *10 Se 0.23847513662664 0.75000000000000 0.01593398207939 78.960 > 10 11 Se 0.26152486337336 0.25000000000000 0.51593398207939 78.960 > 11 12 Se 0.76152486337336 0.25000000000000 0.98406601792061 78.960 > 12 13 Se 0.74070570463937 0.36545425520250 0.48594232352344 78.960 > 13 14 Se 0.25929429536063 0.86545425520250 0.51405767647656 78.960 > 14 15 Se 0.75929429536063 0.63454574479750 0.98594232352344 78.960 > 15 16 Se 0.75929429536063 0.86545425520250 0.98594232352344 78.960 > 16 17 Se 0.24070570463936 0.36545425520250 0.01405767647656 78.960 > 17 18 Se 0.74070570463937 0.13454574479750 0.48594232352344 78.960 > 18 19 Se 0.73847513662664 0.75000000000000 0.48406601792061 78.960 > 19 20 Se 0.25929429536063 0.63454574479750 0.51405767647656 78.960 > 20 *21 Sn 0.63986471119132 0.75000000000000 0.09117519256467 118.710 > 21 22 Sn 0.13986471119132 0.75000000000000 0.40882480743533 118.710 > 22 23 Sn 0.86013528880868 0.25000000000000 0.59117519256467 118.710 > 23 24 Sn 0.36013528880868 0.25000000000000 0.90882480743533 118.710 > 24 *25 Ba 0.74512846765348 0.42692198661179 0.99477434272901 137.327 > 25 26 Ba 0.24512846765348 0.07307801338820 0.50522565727099 137.327 > 26 27 Ba 0.75487153234652 0.57307801338820 0.49477434272901 137.327 > 27 28 Ba 0.25487153234652 0.92692198661180 0.00522565727099 137.327 > 28 29 Ba 0.25487153234652 0.57307801338820 0.00522565727099 137.327 > 29 30 Ba 0.75487153234652 0.92692198661180 0.49477434272901 137.327 > 30 31 Ba 0.24512846765348 0.42692198661179 0.50522565727099 137.327 > 31 32 Ba 0.74512846765348 0.07307801338820 0.99477434272901 137.327 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.726777159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 19.725565860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.832304439999998 Atomic positions (fractional): *1 F 0.49924363070170 0.99842604287116 0.37722574287199 18.998 > 1 2 F 0.99924363070170 0.99842604287116 0.37722574287199 18.998 > 1 3 F 0.49924363070170 0.99842604287116 0.87722574287199 18.998 > 1 4 F 0.99924363070170 0.99842604287116 0.87722574287199 18.998 > 1 5 F 0.24924363070170 0.50157395712884 0.37277425712801 18.998 > 2 6 F 0.74924363070170 0.50157395712884 0.37277425712801 18.998 > 2 7 F 0.24924363070170 0.50157395712884 0.87277425712801 18.998 > 2 8 F 0.74924363070170 0.50157395712884 0.87277425712801 18.998 > 2 9 F 0.00075636929830 0.49842604287116 0.12277425712801 18.998 > 3 10 F 0.50075636929830 0.49842604287116 0.12277425712801 18.998 > 3 11 F 0.00075636929830 0.49842604287116 0.62277425712801 18.998 > 3 12 F 0.50075636929830 0.49842604287116 0.62277425712801 18.998 > 3 13 F 0.49924363070170 0.50157395712884 0.37722574287199 18.998 > 4 14 F 0.99924363070170 0.50157395712884 0.37722574287199 18.998 > 4 15 F 0.49924363070170 0.50157395712884 0.87722574287199 18.998 > 4 16 F 0.99924363070170 0.50157395712884 0.87722574287199 18.998 > 4 17 F 0.24924363070170 0.99842604287116 0.37277425712801 18.998 > 5 18 F 0.74924363070170 0.99842604287116 0.37277425712801 18.998 > 5 19 F 0.24924363070170 0.99842604287116 0.87277425712801 18.998 > 5 20 F 0.74924363070170 0.99842604287116 0.87277425712801 18.998 > 5 21 F 0.25075636929830 0.49842604287116 0.12722574287199 18.998 > 6 22 F 0.75075636929830 0.49842604287116 0.12722574287199 18.998 > 6 23 F 0.25075636929830 0.49842604287116 0.62722574287199 18.998 > 6 24 F 0.75075636929830 0.49842604287116 0.62722574287199 18.998 > 6 25 F 0.00075636929830 0.00157395712884 0.12277425712801 18.998 > 7 26 F 0.50075636929830 0.00157395712884 0.12277425712801 18.998 > 7 27 F 0.00075636929830 0.00157395712884 0.62277425712801 18.998 > 7 28 F 0.50075636929830 0.00157395712884 0.62277425712801 18.998 > 7 29 F 0.25075636929830 0.00157395712884 0.12722574287199 18.998 > 8 30 F 0.75075636929830 0.00157395712884 0.12722574287199 18.998 > 8 31 F 0.25075636929830 0.00157395712884 0.62722574287199 18.998 > 8 32 F 0.75075636929830 0.00157395712884 0.62722574287199 18.998 > 8 *33 Se 0.12035285231968 0.13454574479750 0.00702883823828 78.960 > 9 34 Se 0.62035285231968 0.13454574479750 0.00702883823828 78.960 > 9 35 Se 0.12035285231968 0.13454574479750 0.50702883823828 78.960 > 9 36 Se 0.62035285231968 0.13454574479750 0.50702883823828 78.960 > 9 *37 Se 0.11923756831332 0.75000000000000 0.00796699103969 78.960 > 10 38 Se 0.61923756831332 0.75000000000000 0.00796699103969 78.960 > 10 39 Se 0.11923756831332 0.75000000000000 0.50796699103969 78.960 > 10 40 Se 0.61923756831332 0.75000000000000 0.50796699103969 78.960 > 10 41 Se 0.13076243168668 0.25000000000000 0.25796699103969 78.960 > 11 42 Se 0.63076243168668 0.25000000000000 0.25796699103969 78.960 > 11 43 Se 0.13076243168668 0.25000000000000 0.75796699103969 78.960 > 11 44 Se 0.63076243168668 0.25000000000000 0.75796699103969 78.960 > 11 45 Se 0.38076243168668 0.25000000000000 0.49203300896031 78.960 > 12 46 Se 0.88076243168668 0.25000000000000 0.49203300896031 78.960 > 12 47 Se 0.38076243168668 0.25000000000000 0.99203300896031 78.960 > 12 48 Se 0.88076243168668 0.25000000000000 0.99203300896031 78.960 > 12 49 Se 0.37035285231968 0.36545425520250 0.24297116176172 78.960 > 13 50 Se 0.87035285231968 0.36545425520250 0.24297116176172 78.960 > 13 51 Se 0.37035285231968 0.36545425520250 0.74297116176172 78.960 > 13 52 Se 0.87035285231968 0.36545425520250 0.74297116176172 78.960 > 13 53 Se 0.12964714768032 0.86545425520250 0.25702883823828 78.960 > 14 54 Se 0.62964714768032 0.86545425520250 0.25702883823828 78.960 > 14 55 Se 0.12964714768032 0.86545425520250 0.75702883823828 78.960 > 14 56 Se 0.62964714768032 0.86545425520250 0.75702883823828 78.960 > 14 57 Se 0.37964714768032 0.63454574479750 0.49297116176172 78.960 > 15 58 Se 0.87964714768032 0.63454574479750 0.49297116176172 78.960 > 15 59 Se 0.37964714768032 0.63454574479750 0.99297116176172 78.960 > 15 60 Se 0.87964714768032 0.63454574479750 0.99297116176172 78.960 > 15 61 Se 0.37964714768032 0.86545425520250 0.49297116176172 78.960 > 16 62 Se 0.87964714768032 0.86545425520250 0.49297116176172 78.960 > 16 63 Se 0.37964714768032 0.86545425520250 0.99297116176172 78.960 > 16 64 Se 0.87964714768032 0.86545425520250 0.99297116176172 78.960 > 16 65 Se 0.12035285231968 0.36545425520250 0.00702883823828 78.960 > 17 66 Se 0.62035285231968 0.36545425520250 0.00702883823828 78.960 > 17 67 Se 0.12035285231968 0.36545425520250 0.50702883823828 78.960 > 17 68 Se 0.62035285231968 0.36545425520250 0.50702883823828 78.960 > 17 69 Se 0.37035285231968 0.13454574479750 0.24297116176172 78.960 > 18 70 Se 0.87035285231968 0.13454574479750 0.24297116176172 78.960 > 18 71 Se 0.37035285231968 0.13454574479750 0.74297116176172 78.960 > 18 72 Se 0.87035285231968 0.13454574479750 0.74297116176172 78.960 > 18 73 Se 0.36923756831332 0.75000000000000 0.24203300896031 78.960 > 19 74 Se 0.86923756831332 0.75000000000000 0.24203300896031 78.960 > 19 75 Se 0.36923756831332 0.75000000000000 0.74203300896031 78.960 > 19 76 Se 0.86923756831332 0.75000000000000 0.74203300896031 78.960 > 19 77 Se 0.12964714768032 0.63454574479750 0.25702883823828 78.960 > 20 78 Se 0.62964714768032 0.63454574479750 0.25702883823828 78.960 > 20 79 Se 0.12964714768032 0.63454574479750 0.75702883823828 78.960 > 20 80 Se 0.62964714768032 0.63454574479750 0.75702883823828 78.960 > 20 *81 Sn 0.31993235559566 0.75000000000000 0.04558759628233 118.710 > 21 82 Sn 0.81993235559566 0.75000000000000 0.04558759628233 118.710 > 21 83 Sn 0.31993235559566 0.75000000000000 0.54558759628233 118.710 > 21 84 Sn 0.81993235559566 0.75000000000000 0.54558759628233 118.710 > 21 85 Sn 0.06993235559566 0.75000000000000 0.20441240371767 118.710 > 22 86 Sn 0.56993235559566 0.75000000000000 0.20441240371767 118.710 > 22 87 Sn 0.06993235559566 0.75000000000000 0.70441240371767 118.710 > 22 88 Sn 0.56993235559566 0.75000000000000 0.70441240371767 118.710 > 22 89 Sn 0.43006764440434 0.25000000000000 0.29558759628234 118.710 > 23 90 Sn 0.93006764440434 0.25000000000000 0.29558759628234 118.710 > 23 91 Sn 0.43006764440434 0.25000000000000 0.79558759628234 118.710 > 23 92 Sn 0.93006764440434 0.25000000000000 0.79558759628234 118.710 > 23 93 Sn 0.18006764440434 0.25000000000000 0.45441240371766 118.710 > 24 94 Sn 0.68006764440434 0.25000000000000 0.45441240371766 118.710 > 24 95 Sn 0.18006764440434 0.25000000000000 0.95441240371766 118.710 > 24 96 Sn 0.68006764440434 0.25000000000000 0.95441240371766 118.710 > 24 *97 Ba 0.37256423382674 0.42692198661179 0.49738717136450 137.327 > 25 98 Ba 0.87256423382674 0.42692198661179 0.49738717136450 137.327 > 25 99 Ba 0.37256423382674 0.42692198661179 0.99738717136450 137.327 > 25 100 Ba 0.87256423382674 0.42692198661179 0.99738717136450 137.327 > 25 101 Ba 0.12256423382674 0.07307801338820 0.25261282863550 137.327 > 26 102 Ba 0.62256423382674 0.07307801338820 0.25261282863550 137.327 > 26 103 Ba 0.12256423382674 0.07307801338820 0.75261282863550 137.327 > 26 104 Ba 0.62256423382674 0.07307801338820 0.75261282863550 137.327 > 26 105 Ba 0.37743576617326 0.57307801338820 0.24738717136450 137.327 > 27 106 Ba 0.87743576617326 0.57307801338820 0.24738717136450 137.327 > 27 107 Ba 0.37743576617326 0.57307801338820 0.74738717136450 137.327 > 27 108 Ba 0.87743576617326 0.57307801338820 0.74738717136450 137.327 > 27 109 Ba 0.12743576617326 0.92692198661180 0.00261282863550 137.327 > 28 110 Ba 0.62743576617326 0.92692198661180 0.00261282863550 137.327 > 28 111 Ba 0.12743576617326 0.92692198661180 0.50261282863550 137.327 > 28 112 Ba 0.62743576617326 0.92692198661180 0.50261282863550 137.327 > 28 113 Ba 0.12743576617326 0.57307801338820 0.00261282863550 137.327 > 29 114 Ba 0.62743576617326 0.57307801338820 0.00261282863550 137.327 > 29 115 Ba 0.12743576617326 0.57307801338820 0.50261282863550 137.327 > 29 116 Ba 0.62743576617326 0.57307801338820 0.50261282863550 137.327 > 29 117 Ba 0.37743576617326 0.92692198661180 0.24738717136450 137.327 > 30 118 Ba 0.87743576617326 0.92692198661180 0.24738717136450 137.327 > 30 119 Ba 0.37743576617326 0.92692198661180 0.74738717136450 137.327 > 30 120 Ba 0.87743576617326 0.92692198661180 0.74738717136450 137.327 > 30 121 Ba 0.12256423382674 0.42692198661179 0.25261282863550 137.327 > 31 122 Ba 0.62256423382674 0.42692198661179 0.25261282863550 137.327 > 31 123 Ba 0.12256423382674 0.42692198661179 0.75261282863550 137.327 > 31 124 Ba 0.62256423382674 0.42692198661179 0.75261282863550 137.327 > 31 125 Ba 0.37256423382674 0.07307801338820 0.49738717136450 137.327 > 32 126 Ba 0.87256423382674 0.07307801338820 0.49738717136450 137.327 > 32 127 Ba 0.37256423382674 0.07307801338820 0.99738717136450 137.327 > 32 128 Ba 0.87256423382674 0.07307801338820 0.99738717136450 137.327 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0712828 0.0000000 0.0000000 0.0000000 4.9633348 0.0000000 0.0000000 0.0000000 5.2845765 -------------------------- Born effective charges -------------------------- 1 F -1.4818433 0.0015216 0.0148433 -0.0036290 -2.3874517 -0.0019288 0.0780455 0.0146408 -1.4905496 2 F -1.4818433 -0.0015216 -0.0148433 0.0036290 -2.3874517 -0.0019288 -0.0780455 0.0146408 -1.4905496 3 F -1.4818433 -0.0015216 0.0148433 0.0036290 -2.3874517 0.0019288 0.0780455 -0.0146408 -1.4905496 4 F -1.4818433 -0.0015216 0.0148433 0.0036290 -2.3874517 0.0019288 0.0780455 -0.0146408 -1.4905496 5 F -1.4818433 0.0015216 -0.0148433 -0.0036290 -2.3874517 0.0019288 -0.0780455 -0.0146408 -1.4905496 6 F -1.4818433 -0.0015216 -0.0148433 0.0036290 -2.3874517 -0.0019288 -0.0780455 0.0146408 -1.4905496 7 F -1.4818433 0.0015216 0.0148433 -0.0036290 -2.3874517 -0.0019288 0.0780455 0.0146408 -1.4905496 8 F -1.4818433 0.0015216 -0.0148433 -0.0036290 -2.3874517 0.0019288 -0.0780455 -0.0146408 -1.4905496 9 Se -1.9398866 -0.2135329 -0.0170995 -0.1751252 -1.6462929 0.1501278 0.1319618 0.4326538 -1.7348284 10 Se -1.8433159 0.0000000 0.3491429 0.0000000 -0.8829618 0.0000000 0.4566215 0.0000000 -1.3405406 11 Se -1.8433159 0.0000000 -0.3491429 0.0000000 -0.8829618 0.0000000 -0.4566215 0.0000000 -1.3405406 12 Se -1.8433159 0.0000000 0.3491429 0.0000000 -0.8829618 0.0000000 0.4566215 0.0000000 -1.3405406 13 Se -1.9398866 0.2135329 0.0170995 0.1751252 -1.6462929 0.1501278 -0.1319618 0.4326538 -1.7348284 14 Se -1.9398866 -0.2135329 0.0170995 -0.1751252 -1.6462929 -0.1501278 -0.1319618 -0.4326538 -1.7348284 15 Se -1.9398866 0.2135329 -0.0170995 0.1751252 -1.6462929 -0.1501278 0.1319618 -0.4326538 -1.7348284 16 Se -1.9398866 -0.2135329 -0.0170995 -0.1751252 -1.6462929 0.1501278 0.1319618 0.4326538 -1.7348284 17 Se -1.9398866 0.2135329 -0.0170995 0.1751252 -1.6462929 -0.1501278 0.1319618 -0.4326538 -1.7348284 18 Se -1.9398866 -0.2135329 0.0170995 -0.1751252 -1.6462929 -0.1501278 -0.1319618 -0.4326538 -1.7348284 19 Se -1.8433159 0.0000000 -0.3491429 0.0000000 -0.8829618 0.0000000 -0.4566215 0.0000000 -1.3405406 20 Se -1.9398866 0.2135329 0.0170995 0.1751252 -1.6462929 0.1501278 -0.1319618 0.4326538 -1.7348284 21 Sn 3.2925293 0.0000000 0.7479286 0.0000000 2.1202141 0.0000000 -0.3958946 0.0000000 2.4125467 22 Sn 3.2925293 0.0000000 -0.7479286 0.0000000 2.1202141 0.0000000 0.3958946 0.0000000 2.4125467 23 Sn 3.2925293 0.0000000 -0.7479286 0.0000000 2.1202141 0.0000000 0.3958946 0.0000000 2.4125467 24 Sn 3.2925293 0.0000000 0.7479286 0.0000000 2.1202141 0.0000000 -0.3958946 0.0000000 2.4125467 25 Ba 2.6971231 0.1267723 0.0087300 -0.0230112 3.4151185 -0.0726412 -0.0303252 0.1919871 2.6893750 26 Ba 2.6971231 -0.1267723 -0.0087300 0.0230112 3.4151185 -0.0726412 0.0303252 0.1919871 2.6893750 27 Ba 2.6971231 0.1267723 -0.0087300 -0.0230112 3.4151185 0.0726412 0.0303252 -0.1919871 2.6893750 28 Ba 2.6971231 -0.1267723 0.0087300 0.0230112 3.4151185 0.0726412 -0.0303252 -0.1919871 2.6893750 29 Ba 2.6971231 0.1267723 0.0087300 -0.0230112 3.4151185 -0.0726412 -0.0303252 0.1919871 2.6893750 30 Ba 2.6971231 -0.1267723 -0.0087300 0.0230112 3.4151185 -0.0726412 0.0303252 0.1919871 2.6893750 31 Ba 2.6971231 0.1267723 -0.0087300 -0.0230112 3.4151185 0.0726412 0.0303252 -0.1919871 2.6893750 32 Ba 2.6971231 -0.1267723 0.0087300 0.0230112 3.4151185 0.0726412 -0.0303252 -0.1919871 2.6893750 ---------------------------------------------------------------------------- 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: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2416 Number of blocks in projector: 2416 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 240 eigenvectors found. (2) Block: 544 / 544 (2) 285 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2416, 2379), data: False |-- (304, 299), data: True |-- (304, 299), data: True |-- (304, 299), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (544, 534), data: False |-- (544, 534), data: False |-- (544, 9), data: (544, 19) @ (19, 9) |-- (294, 285), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.886 Solver_block: 200 / 480 - Time: 1.371 Solver_block: 300 / 480 - Time: 1.225 Solver_block: 400 / 480 - Time: 0.805 Solver_block: 480 / 480 - Time: 0.625 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.098 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2416 Number of blocks in projector: 2416 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: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 240 eigenvectors found. (2) Block: 544 / 544 (2) 285 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 534 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2416, 2379), data: False |-- (304, 299), data: True |-- (304, 299), data: True |-- (304, 299), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (544, 534), data: False |-- (544, 534), data: False |-- (544, 9), data: (544, 19) @ (19, 9) |-- (294, 285), data: True |-- (250, 240), 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 03:46:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:46:28]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.363388580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.725565860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.416152219999999 Atomic positions (fractional): 1 F 0.99848726140341 0.99842604287116 0.75445148574399 18.998 2 F 0.49848726140341 0.50157395712884 0.74554851425601 18.998 3 F 0.00151273859659 0.49842604287116 0.24554851425601 18.998 4 F 0.99848726140341 0.50157395712884 0.75445148574399 18.998 5 F 0.49848726140341 0.99842604287116 0.74554851425601 18.998 6 F 0.50151273859659 0.49842604287116 0.25445148574399 18.998 7 F 0.00151273859659 0.00157395712884 0.24554851425601 18.998 8 F 0.50151273859659 0.00157395712884 0.25445148574399 18.998 9 Se 0.24070570463936 0.13454574479750 0.01405767647656 78.960 10 Se 0.23847513662664 0.75000000000000 0.01593398207939 78.960 11 Se 0.26152486337336 0.25000000000000 0.51593398207939 78.960 12 Se 0.76152486337336 0.25000000000000 0.98406601792061 78.960 13 Se 0.74070570463937 0.36545425520250 0.48594232352344 78.960 14 Se 0.25929429536063 0.86545425520250 0.51405767647656 78.960 15 Se 0.75929429536063 0.63454574479750 0.98594232352344 78.960 16 Se 0.75929429536063 0.86545425520250 0.98594232352344 78.960 17 Se 0.24070570463936 0.36545425520250 0.01405767647656 78.960 18 Se 0.74070570463937 0.13454574479750 0.48594232352344 78.960 19 Se 0.73847513662664 0.75000000000000 0.48406601792061 78.960 20 Se 0.25929429536063 0.63454574479750 0.51405767647656 78.960 21 Sn 0.63986471119132 0.75000000000000 0.09117519256467 118.710 22 Sn 0.13986471119132 0.75000000000000 0.40882480743533 118.710 23 Sn 0.86013528880868 0.25000000000000 0.59117519256467 118.710 24 Sn 0.36013528880868 0.25000000000000 0.90882480743533 118.710 25 Ba 0.74512846765348 0.42692198661179 0.99477434272901 137.327 26 Ba 0.24512846765348 0.07307801338820 0.50522565727099 137.327 27 Ba 0.75487153234652 0.57307801338820 0.49477434272901 137.327 28 Ba 0.25487153234652 0.92692198661180 0.00522565727099 137.327 29 Ba 0.25487153234652 0.57307801338820 0.00522565727099 137.327 30 Ba 0.75487153234652 0.92692198661180 0.49477434272901 137.327 31 Ba 0.24512846765348 0.42692198661179 0.50522565727099 137.327 32 Ba 0.74512846765348 0.07307801338820 0.99477434272901 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.726777159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 19.725565860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.832304439999998 Atomic positions (fractional): 1 F 0.49924363070170 0.99842604287116 0.37722574287199 18.998 > 1 2 F 0.99924363070170 0.99842604287116 0.37722574287199 18.998 > 1 3 F 0.49924363070170 0.99842604287116 0.87722574287199 18.998 > 1 4 F 0.99924363070170 0.99842604287116 0.87722574287199 18.998 > 1 5 F 0.24924363070170 0.50157395712884 0.37277425712801 18.998 > 5 6 F 0.74924363070170 0.50157395712884 0.37277425712801 18.998 > 5 7 F 0.24924363070170 0.50157395712884 0.87277425712801 18.998 > 5 8 F 0.74924363070170 0.50157395712884 0.87277425712801 18.998 > 5 9 F 0.00075636929830 0.49842604287116 0.12277425712801 18.998 > 9 10 F 0.50075636929830 0.49842604287116 0.12277425712801 18.998 > 9 11 F 0.00075636929830 0.49842604287116 0.62277425712801 18.998 > 9 12 F 0.50075636929830 0.49842604287116 0.62277425712801 18.998 > 9 13 F 0.49924363070170 0.50157395712884 0.37722574287199 18.998 > 13 14 F 0.99924363070170 0.50157395712884 0.37722574287199 18.998 > 13 15 F 0.49924363070170 0.50157395712884 0.87722574287199 18.998 > 13 16 F 0.99924363070170 0.50157395712884 0.87722574287199 18.998 > 13 17 F 0.24924363070170 0.99842604287116 0.37277425712801 18.998 > 17 18 F 0.74924363070170 0.99842604287116 0.37277425712801 18.998 > 17 19 F 0.24924363070170 0.99842604287116 0.87277425712801 18.998 > 17 20 F 0.74924363070170 0.99842604287116 0.87277425712801 18.998 > 17 21 F 0.25075636929830 0.49842604287116 0.12722574287199 18.998 > 21 22 F 0.75075636929830 0.49842604287116 0.12722574287199 18.998 > 21 23 F 0.25075636929830 0.49842604287116 0.62722574287199 18.998 > 21 24 F 0.75075636929830 0.49842604287116 0.62722574287199 18.998 > 21 25 F 0.00075636929830 0.00157395712884 0.12277425712801 18.998 > 25 26 F 0.50075636929830 0.00157395712884 0.12277425712801 18.998 > 25 27 F 0.00075636929830 0.00157395712884 0.62277425712801 18.998 > 25 28 F 0.50075636929830 0.00157395712884 0.62277425712801 18.998 > 25 29 F 0.25075636929830 0.00157395712884 0.12722574287199 18.998 > 29 30 F 0.75075636929830 0.00157395712884 0.12722574287199 18.998 > 29 31 F 0.25075636929830 0.00157395712884 0.62722574287199 18.998 > 29 32 F 0.75075636929830 0.00157395712884 0.62722574287199 18.998 > 29 33 Se 0.12035285231968 0.13454574479750 0.00702883823828 78.960 > 33 34 Se 0.62035285231968 0.13454574479750 0.00702883823828 78.960 > 33 35 Se 0.12035285231968 0.13454574479750 0.50702883823828 78.960 > 33 36 Se 0.62035285231968 0.13454574479750 0.50702883823828 78.960 > 33 37 Se 0.11923756831332 0.75000000000000 0.00796699103969 78.960 > 37 38 Se 0.61923756831332 0.75000000000000 0.00796699103969 78.960 > 37 39 Se 0.11923756831332 0.75000000000000 0.50796699103969 78.960 > 37 40 Se 0.61923756831332 0.75000000000000 0.50796699103969 78.960 > 37 41 Se 0.13076243168668 0.25000000000000 0.25796699103969 78.960 > 41 42 Se 0.63076243168668 0.25000000000000 0.25796699103969 78.960 > 41 43 Se 0.13076243168668 0.25000000000000 0.75796699103969 78.960 > 41 44 Se 0.63076243168668 0.25000000000000 0.75796699103969 78.960 > 41 45 Se 0.38076243168668 0.25000000000000 0.49203300896031 78.960 > 45 46 Se 0.88076243168668 0.25000000000000 0.49203300896031 78.960 > 45 47 Se 0.38076243168668 0.25000000000000 0.99203300896031 78.960 > 45 48 Se 0.88076243168668 0.25000000000000 0.99203300896031 78.960 > 45 49 Se 0.37035285231968 0.36545425520250 0.24297116176172 78.960 > 49 50 Se 0.87035285231968 0.36545425520250 0.24297116176172 78.960 > 49 51 Se 0.37035285231968 0.36545425520250 0.74297116176172 78.960 > 49 52 Se 0.87035285231968 0.36545425520250 0.74297116176172 78.960 > 49 53 Se 0.12964714768032 0.86545425520250 0.25702883823828 78.960 > 53 54 Se 0.62964714768032 0.86545425520250 0.25702883823828 78.960 > 53 55 Se 0.12964714768032 0.86545425520250 0.75702883823828 78.960 > 53 56 Se 0.62964714768032 0.86545425520250 0.75702883823828 78.960 > 53 57 Se 0.37964714768032 0.63454574479750 0.49297116176172 78.960 > 57 58 Se 0.87964714768032 0.63454574479750 0.49297116176172 78.960 > 57 59 Se 0.37964714768032 0.63454574479750 0.99297116176172 78.960 > 57 60 Se 0.87964714768032 0.63454574479750 0.99297116176172 78.960 > 57 61 Se 0.37964714768032 0.86545425520250 0.49297116176172 78.960 > 61 62 Se 0.87964714768032 0.86545425520250 0.49297116176172 78.960 > 61 63 Se 0.37964714768032 0.86545425520250 0.99297116176172 78.960 > 61 64 Se 0.87964714768032 0.86545425520250 0.99297116176172 78.960 > 61 65 Se 0.12035285231968 0.36545425520250 0.00702883823828 78.960 > 65 66 Se 0.62035285231968 0.36545425520250 0.00702883823828 78.960 > 65 67 Se 0.12035285231968 0.36545425520250 0.50702883823828 78.960 > 65 68 Se 0.62035285231968 0.36545425520250 0.50702883823828 78.960 > 65 69 Se 0.37035285231968 0.13454574479750 0.24297116176172 78.960 > 69 70 Se 0.87035285231968 0.13454574479750 0.24297116176172 78.960 > 69 71 Se 0.37035285231968 0.13454574479750 0.74297116176172 78.960 > 69 72 Se 0.87035285231968 0.13454574479750 0.74297116176172 78.960 > 69 73 Se 0.36923756831332 0.75000000000000 0.24203300896031 78.960 > 73 74 Se 0.86923756831332 0.75000000000000 0.24203300896031 78.960 > 73 75 Se 0.36923756831332 0.75000000000000 0.74203300896031 78.960 > 73 76 Se 0.86923756831332 0.75000000000000 0.74203300896031 78.960 > 73 77 Se 0.12964714768032 0.63454574479750 0.25702883823828 78.960 > 77 78 Se 0.62964714768032 0.63454574479750 0.25702883823828 78.960 > 77 79 Se 0.12964714768032 0.63454574479750 0.75702883823828 78.960 > 77 80 Se 0.62964714768032 0.63454574479750 0.75702883823828 78.960 > 77 81 Sn 0.31993235559566 0.75000000000000 0.04558759628233 118.710 > 81 82 Sn 0.81993235559566 0.75000000000000 0.04558759628233 118.710 > 81 83 Sn 0.31993235559566 0.75000000000000 0.54558759628233 118.710 > 81 84 Sn 0.81993235559566 0.75000000000000 0.54558759628233 118.710 > 81 85 Sn 0.06993235559566 0.75000000000000 0.20441240371767 118.710 > 85 86 Sn 0.56993235559566 0.75000000000000 0.20441240371767 118.710 > 85 87 Sn 0.06993235559566 0.75000000000000 0.70441240371767 118.710 > 85 88 Sn 0.56993235559566 0.75000000000000 0.70441240371767 118.710 > 85 89 Sn 0.43006764440434 0.25000000000000 0.29558759628234 118.710 > 89 90 Sn 0.93006764440434 0.25000000000000 0.29558759628234 118.710 > 89 91 Sn 0.43006764440434 0.25000000000000 0.79558759628234 118.710 > 89 92 Sn 0.93006764440434 0.25000000000000 0.79558759628234 118.710 > 89 93 Sn 0.18006764440434 0.25000000000000 0.45441240371766 118.710 > 93 94 Sn 0.68006764440434 0.25000000000000 0.45441240371766 118.710 > 93 95 Sn 0.18006764440434 0.25000000000000 0.95441240371766 118.710 > 93 96 Sn 0.68006764440434 0.25000000000000 0.95441240371766 118.710 > 93 97 Ba 0.37256423382674 0.42692198661179 0.49738717136450 137.327 > 97 98 Ba 0.87256423382674 0.42692198661179 0.49738717136450 137.327 > 97 99 Ba 0.37256423382674 0.42692198661179 0.99738717136450 137.327 > 97 100 Ba 0.87256423382674 0.42692198661179 0.99738717136450 137.327 > 97 101 Ba 0.12256423382674 0.07307801338820 0.25261282863550 137.327 > 101 102 Ba 0.62256423382674 0.07307801338820 0.25261282863550 137.327 > 101 103 Ba 0.12256423382674 0.07307801338820 0.75261282863550 137.327 > 101 104 Ba 0.62256423382674 0.07307801338820 0.75261282863550 137.327 > 101 105 Ba 0.37743576617326 0.57307801338820 0.24738717136450 137.327 > 105 106 Ba 0.87743576617326 0.57307801338820 0.24738717136450 137.327 > 105 107 Ba 0.37743576617326 0.57307801338820 0.74738717136450 137.327 > 105 108 Ba 0.87743576617326 0.57307801338820 0.74738717136450 137.327 > 105 109 Ba 0.12743576617326 0.92692198661180 0.00261282863550 137.327 > 109 110 Ba 0.62743576617326 0.92692198661180 0.00261282863550 137.327 > 109 111 Ba 0.12743576617326 0.92692198661180 0.50261282863550 137.327 > 109 112 Ba 0.62743576617326 0.92692198661180 0.50261282863550 137.327 > 109 113 Ba 0.12743576617326 0.57307801338820 0.00261282863550 137.327 > 113 114 Ba 0.62743576617326 0.57307801338820 0.00261282863550 137.327 > 113 115 Ba 0.12743576617326 0.57307801338820 0.50261282863550 137.327 > 113 116 Ba 0.62743576617326 0.57307801338820 0.50261282863550 137.327 > 113 117 Ba 0.37743576617326 0.92692198661180 0.24738717136450 137.327 > 117 118 Ba 0.87743576617326 0.92692198661180 0.24738717136450 137.327 > 117 119 Ba 0.37743576617326 0.92692198661180 0.74738717136450 137.327 > 117 120 Ba 0.87743576617326 0.92692198661180 0.74738717136450 137.327 > 117 121 Ba 0.12256423382674 0.42692198661179 0.25261282863550 137.327 > 121 122 Ba 0.62256423382674 0.42692198661179 0.25261282863550 137.327 > 121 123 Ba 0.12256423382674 0.42692198661179 0.75261282863550 137.327 > 121 124 Ba 0.62256423382674 0.42692198661179 0.75261282863550 137.327 > 121 125 Ba 0.37256423382674 0.07307801338820 0.49738717136450 137.327 > 125 126 Ba 0.87256423382674 0.07307801338820 0.49738717136450 137.327 > 125 127 Ba 0.37256423382674 0.07307801338820 0.99738717136450 137.327 > 125 128 Ba 0.87256423382674 0.07307801338820 0.99738717136450 137.327 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0712828 0.0000000 0.0000000 0.0000000 4.9633348 0.0000000 0.0000000 0.0000000 5.2845765 -------------------------- Born effective charges -------------------------- 1 F -1.4818433 0.0015216 0.0148433 -0.0036290 -2.3874517 -0.0019288 0.0780455 0.0146408 -1.4905496 2 F -1.4818433 -0.0015216 -0.0148433 0.0036290 -2.3874517 -0.0019288 -0.0780455 0.0146408 -1.4905496 3 F -1.4818433 -0.0015216 0.0148433 0.0036290 -2.3874517 0.0019288 0.0780455 -0.0146408 -1.4905496 4 F -1.4818433 -0.0015216 0.0148433 0.0036290 -2.3874517 0.0019288 0.0780455 -0.0146408 -1.4905496 5 F -1.4818433 0.0015216 -0.0148433 -0.0036290 -2.3874517 0.0019288 -0.0780455 -0.0146408 -1.4905496 6 F -1.4818433 -0.0015216 -0.0148433 0.0036290 -2.3874517 -0.0019288 -0.0780455 0.0146408 -1.4905496 7 F -1.4818433 0.0015216 0.0148433 -0.0036290 -2.3874517 -0.0019288 0.0780455 0.0146408 -1.4905496 8 F -1.4818433 0.0015216 -0.0148433 -0.0036290 -2.3874517 0.0019288 -0.0780455 -0.0146408 -1.4905496 9 Se -1.9398866 -0.2135329 -0.0170995 -0.1751252 -1.6462929 0.1501278 0.1319618 0.4326538 -1.7348284 10 Se -1.8433159 0.0000000 0.3491429 0.0000000 -0.8829618 0.0000000 0.4566215 0.0000000 -1.3405406 11 Se -1.8433159 0.0000000 -0.3491429 0.0000000 -0.8829618 0.0000000 -0.4566215 0.0000000 -1.3405406 12 Se -1.8433159 0.0000000 0.3491429 0.0000000 -0.8829618 0.0000000 0.4566215 0.0000000 -1.3405406 13 Se -1.9398866 0.2135329 0.0170995 0.1751252 -1.6462929 0.1501278 -0.1319618 0.4326538 -1.7348284 14 Se -1.9398866 -0.2135329 0.0170995 -0.1751252 -1.6462929 -0.1501278 -0.1319618 -0.4326538 -1.7348284 15 Se -1.9398866 0.2135329 -0.0170995 0.1751252 -1.6462929 -0.1501278 0.1319618 -0.4326538 -1.7348284 16 Se -1.9398866 -0.2135329 -0.0170995 -0.1751252 -1.6462929 0.1501278 0.1319618 0.4326538 -1.7348284 17 Se -1.9398866 0.2135329 -0.0170995 0.1751252 -1.6462929 -0.1501278 0.1319618 -0.4326538 -1.7348284 18 Se -1.9398866 -0.2135329 0.0170995 -0.1751252 -1.6462929 -0.1501278 -0.1319618 -0.4326538 -1.7348284 19 Se -1.8433159 0.0000000 -0.3491429 0.0000000 -0.8829618 0.0000000 -0.4566215 0.0000000 -1.3405406 20 Se -1.9398866 0.2135329 0.0170995 0.1751252 -1.6462929 0.1501278 -0.1319618 0.4326538 -1.7348284 21 Sn 3.2925293 0.0000000 0.7479286 0.0000000 2.1202141 0.0000000 -0.3958946 0.0000000 2.4125467 22 Sn 3.2925293 0.0000000 -0.7479286 0.0000000 2.1202141 0.0000000 0.3958946 0.0000000 2.4125467 23 Sn 3.2925293 0.0000000 -0.7479286 0.0000000 2.1202141 0.0000000 0.3958946 0.0000000 2.4125467 24 Sn 3.2925293 0.0000000 0.7479286 0.0000000 2.1202141 0.0000000 -0.3958946 0.0000000 2.4125467 25 Ba 2.6971231 0.1267723 0.0087300 -0.0230112 3.4151185 -0.0726412 -0.0303252 0.1919871 2.6893750 26 Ba 2.6971231 -0.1267723 -0.0087300 0.0230112 3.4151185 -0.0726412 0.0303252 0.1919871 2.6893750 27 Ba 2.6971231 0.1267723 -0.0087300 -0.0230112 3.4151185 0.0726412 0.0303252 -0.1919871 2.6893750 28 Ba 2.6971231 -0.1267723 0.0087300 0.0230112 3.4151185 0.0726412 -0.0303252 -0.1919871 2.6893750 29 Ba 2.6971231 0.1267723 0.0087300 -0.0230112 3.4151185 -0.0726412 -0.0303252 0.1919871 2.6893750 30 Ba 2.6971231 -0.1267723 -0.0087300 0.0230112 3.4151185 -0.0726412 0.0303252 0.1919871 2.6893750 31 Ba 2.6971231 0.1267723 -0.0087300 -0.0230112 3.4151185 0.0726412 0.0303252 -0.1919871 2.6893750 32 Ba 2.6971231 -0.1267723 0.0087300 0.0230112 3.4151185 0.0726412 -0.0303252 -0.1919871 2.6893750 ---------------------------------------------------------------------------- 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[ 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[ 37, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:46:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:46:58]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.363388580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.725565860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.416152219999999 Atomic positions (fractional): 1 F 0.99848726140341 0.99842604287116 0.75445148574399 18.998 2 F 0.49848726140341 0.50157395712884 0.74554851425601 18.998 3 F 0.00151273859659 0.49842604287116 0.24554851425601 18.998 4 F 0.99848726140341 0.50157395712884 0.75445148574399 18.998 5 F 0.49848726140341 0.99842604287116 0.74554851425601 18.998 6 F 0.50151273859659 0.49842604287116 0.25445148574399 18.998 7 F 0.00151273859659 0.00157395712884 0.24554851425601 18.998 8 F 0.50151273859659 0.00157395712884 0.25445148574399 18.998 9 Se 0.24070570463936 0.13454574479750 0.01405767647656 78.960 10 Se 0.23847513662664 0.75000000000000 0.01593398207939 78.960 11 Se 0.26152486337336 0.25000000000000 0.51593398207939 78.960 12 Se 0.76152486337336 0.25000000000000 0.98406601792061 78.960 13 Se 0.74070570463937 0.36545425520250 0.48594232352344 78.960 14 Se 0.25929429536063 0.86545425520250 0.51405767647656 78.960 15 Se 0.75929429536063 0.63454574479750 0.98594232352344 78.960 16 Se 0.75929429536063 0.86545425520250 0.98594232352344 78.960 17 Se 0.24070570463936 0.36545425520250 0.01405767647656 78.960 18 Se 0.74070570463937 0.13454574479750 0.48594232352344 78.960 19 Se 0.73847513662664 0.75000000000000 0.48406601792061 78.960 20 Se 0.25929429536063 0.63454574479750 0.51405767647656 78.960 21 Sn 0.63986471119132 0.75000000000000 0.09117519256467 118.710 22 Sn 0.13986471119132 0.75000000000000 0.40882480743533 118.710 23 Sn 0.86013528880868 0.25000000000000 0.59117519256467 118.710 24 Sn 0.36013528880868 0.25000000000000 0.90882480743533 118.710 25 Ba 0.74512846765348 0.42692198661179 0.99477434272901 137.327 26 Ba 0.24512846765348 0.07307801338820 0.50522565727099 137.327 27 Ba 0.75487153234652 0.57307801338820 0.49477434272901 137.327 28 Ba 0.25487153234652 0.92692198661180 0.00522565727099 137.327 29 Ba 0.25487153234652 0.57307801338820 0.00522565727099 137.327 30 Ba 0.75487153234652 0.92692198661180 0.49477434272901 137.327 31 Ba 0.24512846765348 0.42692198661179 0.50522565727099 137.327 32 Ba 0.74512846765348 0.07307801338820 0.99477434272901 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.726777159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 19.725565860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.832304439999998 Atomic positions (fractional): 1 F 0.49924363070170 0.99842604287116 0.37722574287199 18.998 > 1 2 F 0.99924363070170 0.99842604287116 0.37722574287199 18.998 > 1 3 F 0.49924363070170 0.99842604287116 0.87722574287199 18.998 > 1 4 F 0.99924363070170 0.99842604287116 0.87722574287199 18.998 > 1 5 F 0.24924363070170 0.50157395712884 0.37277425712801 18.998 > 5 6 F 0.74924363070170 0.50157395712884 0.37277425712801 18.998 > 5 7 F 0.24924363070170 0.50157395712884 0.87277425712801 18.998 > 5 8 F 0.74924363070170 0.50157395712884 0.87277425712801 18.998 > 5 9 F 0.00075636929830 0.49842604287116 0.12277425712801 18.998 > 9 10 F 0.50075636929830 0.49842604287116 0.12277425712801 18.998 > 9 11 F 0.00075636929830 0.49842604287116 0.62277425712801 18.998 > 9 12 F 0.50075636929830 0.49842604287116 0.62277425712801 18.998 > 9 13 F 0.49924363070170 0.50157395712884 0.37722574287199 18.998 > 13 14 F 0.99924363070170 0.50157395712884 0.37722574287199 18.998 > 13 15 F 0.49924363070170 0.50157395712884 0.87722574287199 18.998 > 13 16 F 0.99924363070170 0.50157395712884 0.87722574287199 18.998 > 13 17 F 0.24924363070170 0.99842604287116 0.37277425712801 18.998 > 17 18 F 0.74924363070170 0.99842604287116 0.37277425712801 18.998 > 17 19 F 0.24924363070170 0.99842604287116 0.87277425712801 18.998 > 17 20 F 0.74924363070170 0.99842604287116 0.87277425712801 18.998 > 17 21 F 0.25075636929830 0.49842604287116 0.12722574287199 18.998 > 21 22 F 0.75075636929830 0.49842604287116 0.12722574287199 18.998 > 21 23 F 0.25075636929830 0.49842604287116 0.62722574287199 18.998 > 21 24 F 0.75075636929830 0.49842604287116 0.62722574287199 18.998 > 21 25 F 0.00075636929830 0.00157395712884 0.12277425712801 18.998 > 25 26 F 0.50075636929830 0.00157395712884 0.12277425712801 18.998 > 25 27 F 0.00075636929830 0.00157395712884 0.62277425712801 18.998 > 25 28 F 0.50075636929830 0.00157395712884 0.62277425712801 18.998 > 25 29 F 0.25075636929830 0.00157395712884 0.12722574287199 18.998 > 29 30 F 0.75075636929830 0.00157395712884 0.12722574287199 18.998 > 29 31 F 0.25075636929830 0.00157395712884 0.62722574287199 18.998 > 29 32 F 0.75075636929830 0.00157395712884 0.62722574287199 18.998 > 29 33 Se 0.12035285231968 0.13454574479750 0.00702883823828 78.960 > 33 34 Se 0.62035285231968 0.13454574479750 0.00702883823828 78.960 > 33 35 Se 0.12035285231968 0.13454574479750 0.50702883823828 78.960 > 33 36 Se 0.62035285231968 0.13454574479750 0.50702883823828 78.960 > 33 37 Se 0.11923756831332 0.75000000000000 0.00796699103969 78.960 > 37 38 Se 0.61923756831332 0.75000000000000 0.00796699103969 78.960 > 37 39 Se 0.11923756831332 0.75000000000000 0.50796699103969 78.960 > 37 40 Se 0.61923756831332 0.75000000000000 0.50796699103969 78.960 > 37 41 Se 0.13076243168668 0.25000000000000 0.25796699103969 78.960 > 41 42 Se 0.63076243168668 0.25000000000000 0.25796699103969 78.960 > 41 43 Se 0.13076243168668 0.25000000000000 0.75796699103969 78.960 > 41 44 Se 0.63076243168668 0.25000000000000 0.75796699103969 78.960 > 41 45 Se 0.38076243168668 0.25000000000000 0.49203300896031 78.960 > 45 46 Se 0.88076243168668 0.25000000000000 0.49203300896031 78.960 > 45 47 Se 0.38076243168668 0.25000000000000 0.99203300896031 78.960 > 45 48 Se 0.88076243168668 0.25000000000000 0.99203300896031 78.960 > 45 49 Se 0.37035285231968 0.36545425520250 0.24297116176172 78.960 > 49 50 Se 0.87035285231968 0.36545425520250 0.24297116176172 78.960 > 49 51 Se 0.37035285231968 0.36545425520250 0.74297116176172 78.960 > 49 52 Se 0.87035285231968 0.36545425520250 0.74297116176172 78.960 > 49 53 Se 0.12964714768032 0.86545425520250 0.25702883823828 78.960 > 53 54 Se 0.62964714768032 0.86545425520250 0.25702883823828 78.960 > 53 55 Se 0.12964714768032 0.86545425520250 0.75702883823828 78.960 > 53 56 Se 0.62964714768032 0.86545425520250 0.75702883823828 78.960 > 53 57 Se 0.37964714768032 0.63454574479750 0.49297116176172 78.960 > 57 58 Se 0.87964714768032 0.63454574479750 0.49297116176172 78.960 > 57 59 Se 0.37964714768032 0.63454574479750 0.99297116176172 78.960 > 57 60 Se 0.87964714768032 0.63454574479750 0.99297116176172 78.960 > 57 61 Se 0.37964714768032 0.86545425520250 0.49297116176172 78.960 > 61 62 Se 0.87964714768032 0.86545425520250 0.49297116176172 78.960 > 61 63 Se 0.37964714768032 0.86545425520250 0.99297116176172 78.960 > 61 64 Se 0.87964714768032 0.86545425520250 0.99297116176172 78.960 > 61 65 Se 0.12035285231968 0.36545425520250 0.00702883823828 78.960 > 65 66 Se 0.62035285231968 0.36545425520250 0.00702883823828 78.960 > 65 67 Se 0.12035285231968 0.36545425520250 0.50702883823828 78.960 > 65 68 Se 0.62035285231968 0.36545425520250 0.50702883823828 78.960 > 65 69 Se 0.37035285231968 0.13454574479750 0.24297116176172 78.960 > 69 70 Se 0.87035285231968 0.13454574479750 0.24297116176172 78.960 > 69 71 Se 0.37035285231968 0.13454574479750 0.74297116176172 78.960 > 69 72 Se 0.87035285231968 0.13454574479750 0.74297116176172 78.960 > 69 73 Se 0.36923756831332 0.75000000000000 0.24203300896031 78.960 > 73 74 Se 0.86923756831332 0.75000000000000 0.24203300896031 78.960 > 73 75 Se 0.36923756831332 0.75000000000000 0.74203300896031 78.960 > 73 76 Se 0.86923756831332 0.75000000000000 0.74203300896031 78.960 > 73 77 Se 0.12964714768032 0.63454574479750 0.25702883823828 78.960 > 77 78 Se 0.62964714768032 0.63454574479750 0.25702883823828 78.960 > 77 79 Se 0.12964714768032 0.63454574479750 0.75702883823828 78.960 > 77 80 Se 0.62964714768032 0.63454574479750 0.75702883823828 78.960 > 77 81 Sn 0.31993235559566 0.75000000000000 0.04558759628233 118.710 > 81 82 Sn 0.81993235559566 0.75000000000000 0.04558759628233 118.710 > 81 83 Sn 0.31993235559566 0.75000000000000 0.54558759628233 118.710 > 81 84 Sn 0.81993235559566 0.75000000000000 0.54558759628233 118.710 > 81 85 Sn 0.06993235559566 0.75000000000000 0.20441240371767 118.710 > 85 86 Sn 0.56993235559566 0.75000000000000 0.20441240371767 118.710 > 85 87 Sn 0.06993235559566 0.75000000000000 0.70441240371767 118.710 > 85 88 Sn 0.56993235559566 0.75000000000000 0.70441240371767 118.710 > 85 89 Sn 0.43006764440434 0.25000000000000 0.29558759628234 118.710 > 89 90 Sn 0.93006764440434 0.25000000000000 0.29558759628234 118.710 > 89 91 Sn 0.43006764440434 0.25000000000000 0.79558759628234 118.710 > 89 92 Sn 0.93006764440434 0.25000000000000 0.79558759628234 118.710 > 89 93 Sn 0.18006764440434 0.25000000000000 0.45441240371766 118.710 > 93 94 Sn 0.68006764440434 0.25000000000000 0.45441240371766 118.710 > 93 95 Sn 0.18006764440434 0.25000000000000 0.95441240371766 118.710 > 93 96 Sn 0.68006764440434 0.25000000000000 0.95441240371766 118.710 > 93 97 Ba 0.37256423382674 0.42692198661179 0.49738717136450 137.327 > 97 98 Ba 0.87256423382674 0.42692198661179 0.49738717136450 137.327 > 97 99 Ba 0.37256423382674 0.42692198661179 0.99738717136450 137.327 > 97 100 Ba 0.87256423382674 0.42692198661179 0.99738717136450 137.327 > 97 101 Ba 0.12256423382674 0.07307801338820 0.25261282863550 137.327 > 101 102 Ba 0.62256423382674 0.07307801338820 0.25261282863550 137.327 > 101 103 Ba 0.12256423382674 0.07307801338820 0.75261282863550 137.327 > 101 104 Ba 0.62256423382674 0.07307801338820 0.75261282863550 137.327 > 101 105 Ba 0.37743576617326 0.57307801338820 0.24738717136450 137.327 > 105 106 Ba 0.87743576617326 0.57307801338820 0.24738717136450 137.327 > 105 107 Ba 0.37743576617326 0.57307801338820 0.74738717136450 137.327 > 105 108 Ba 0.87743576617326 0.57307801338820 0.74738717136450 137.327 > 105 109 Ba 0.12743576617326 0.92692198661180 0.00261282863550 137.327 > 109 110 Ba 0.62743576617326 0.92692198661180 0.00261282863550 137.327 > 109 111 Ba 0.12743576617326 0.92692198661180 0.50261282863550 137.327 > 109 112 Ba 0.62743576617326 0.92692198661180 0.50261282863550 137.327 > 109 113 Ba 0.12743576617326 0.57307801338820 0.00261282863550 137.327 > 113 114 Ba 0.62743576617326 0.57307801338820 0.00261282863550 137.327 > 113 115 Ba 0.12743576617326 0.57307801338820 0.50261282863550 137.327 > 113 116 Ba 0.62743576617326 0.57307801338820 0.50261282863550 137.327 > 113 117 Ba 0.37743576617326 0.92692198661180 0.24738717136450 137.327 > 117 118 Ba 0.87743576617326 0.92692198661180 0.24738717136450 137.327 > 117 119 Ba 0.37743576617326 0.92692198661180 0.74738717136450 137.327 > 117 120 Ba 0.87743576617326 0.92692198661180 0.74738717136450 137.327 > 117 121 Ba 0.12256423382674 0.42692198661179 0.25261282863550 137.327 > 121 122 Ba 0.62256423382674 0.42692198661179 0.25261282863550 137.327 > 121 123 Ba 0.12256423382674 0.42692198661179 0.75261282863550 137.327 > 121 124 Ba 0.62256423382674 0.42692198661179 0.75261282863550 137.327 > 121 125 Ba 0.37256423382674 0.07307801338820 0.49738717136450 137.327 > 125 126 Ba 0.87256423382674 0.07307801338820 0.49738717136450 137.327 > 125 127 Ba 0.37256423382674 0.07307801338820 0.99738717136450 137.327 > 125 128 Ba 0.87256423382674 0.07307801338820 0.99738717136450 137.327 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0712828 0.0000000 0.0000000 0.0000000 4.9633348 0.0000000 0.0000000 0.0000000 5.2845765 -------------------------- Born effective charges -------------------------- 1 F -1.4818433 0.0015216 0.0148433 -0.0036290 -2.3874517 -0.0019288 0.0780455 0.0146408 -1.4905496 2 F -1.4818433 -0.0015216 -0.0148433 0.0036290 -2.3874517 -0.0019288 -0.0780455 0.0146408 -1.4905496 3 F -1.4818433 -0.0015216 0.0148433 0.0036290 -2.3874517 0.0019288 0.0780455 -0.0146408 -1.4905496 4 F -1.4818433 -0.0015216 0.0148433 0.0036290 -2.3874517 0.0019288 0.0780455 -0.0146408 -1.4905496 5 F -1.4818433 0.0015216 -0.0148433 -0.0036290 -2.3874517 0.0019288 -0.0780455 -0.0146408 -1.4905496 6 F -1.4818433 -0.0015216 -0.0148433 0.0036290 -2.3874517 -0.0019288 -0.0780455 0.0146408 -1.4905496 7 F -1.4818433 0.0015216 0.0148433 -0.0036290 -2.3874517 -0.0019288 0.0780455 0.0146408 -1.4905496 8 F -1.4818433 0.0015216 -0.0148433 -0.0036290 -2.3874517 0.0019288 -0.0780455 -0.0146408 -1.4905496 9 Se -1.9398866 -0.2135329 -0.0170995 -0.1751252 -1.6462929 0.1501278 0.1319618 0.4326538 -1.7348284 10 Se -1.8433159 0.0000000 0.3491429 0.0000000 -0.8829618 0.0000000 0.4566215 0.0000000 -1.3405406 11 Se -1.8433159 0.0000000 -0.3491429 0.0000000 -0.8829618 0.0000000 -0.4566215 0.0000000 -1.3405406 12 Se -1.8433159 0.0000000 0.3491429 0.0000000 -0.8829618 0.0000000 0.4566215 0.0000000 -1.3405406 13 Se -1.9398866 0.2135329 0.0170995 0.1751252 -1.6462929 0.1501278 -0.1319618 0.4326538 -1.7348284 14 Se -1.9398866 -0.2135329 0.0170995 -0.1751252 -1.6462929 -0.1501278 -0.1319618 -0.4326538 -1.7348284 15 Se -1.9398866 0.2135329 -0.0170995 0.1751252 -1.6462929 -0.1501278 0.1319618 -0.4326538 -1.7348284 16 Se -1.9398866 -0.2135329 -0.0170995 -0.1751252 -1.6462929 0.1501278 0.1319618 0.4326538 -1.7348284 17 Se -1.9398866 0.2135329 -0.0170995 0.1751252 -1.6462929 -0.1501278 0.1319618 -0.4326538 -1.7348284 18 Se -1.9398866 -0.2135329 0.0170995 -0.1751252 -1.6462929 -0.1501278 -0.1319618 -0.4326538 -1.7348284 19 Se -1.8433159 0.0000000 -0.3491429 0.0000000 -0.8829618 0.0000000 -0.4566215 0.0000000 -1.3405406 20 Se -1.9398866 0.2135329 0.0170995 0.1751252 -1.6462929 0.1501278 -0.1319618 0.4326538 -1.7348284 21 Sn 3.2925293 0.0000000 0.7479286 0.0000000 2.1202141 0.0000000 -0.3958946 0.0000000 2.4125467 22 Sn 3.2925293 0.0000000 -0.7479286 0.0000000 2.1202141 0.0000000 0.3958946 0.0000000 2.4125467 23 Sn 3.2925293 0.0000000 -0.7479286 0.0000000 2.1202141 0.0000000 0.3958946 0.0000000 2.4125467 24 Sn 3.2925293 0.0000000 0.7479286 0.0000000 2.1202141 0.0000000 -0.3958946 0.0000000 2.4125467 25 Ba 2.6971231 0.1267723 0.0087300 -0.0230112 3.4151185 -0.0726412 -0.0303252 0.1919871 2.6893750 26 Ba 2.6971231 -0.1267723 -0.0087300 0.0230112 3.4151185 -0.0726412 0.0303252 0.1919871 2.6893750 27 Ba 2.6971231 0.1267723 -0.0087300 -0.0230112 3.4151185 0.0726412 0.0303252 -0.1919871 2.6893750 28 Ba 2.6971231 -0.1267723 0.0087300 0.0230112 3.4151185 0.0726412 -0.0303252 -0.1919871 2.6893750 29 Ba 2.6971231 0.1267723 0.0087300 -0.0230112 3.4151185 -0.0726412 -0.0303252 0.1919871 2.6893750 30 Ba 2.6971231 -0.1267723 -0.0087300 0.0230112 3.4151185 -0.0726412 0.0303252 0.1919871 2.6893750 31 Ba 2.6971231 0.1267723 -0.0087300 -0.0230112 3.4151185 0.0726412 0.0303252 -0.1919871 2.6893750 32 Ba 2.6971231 -0.1267723 0.0087300 0.0230112 3.4151185 0.0726412 -0.0303252 -0.1919871 2.6893750 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (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 ... [ 8 3 8 ] 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: 0.45, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 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 0.857 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.196 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.568 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.706 ( 0.000 0.000 0.000) 0.000 6.734 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.801 ( 0.000 0.000 0.000) 0.000 6.811 ( 0.000 0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 7.400 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.917 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.128 ( 0.000 0.000 0.000) 0.000 8.353 ( 0.000 0.000 0.000) 0.000 8.648 ( 0.000 0.000 0.000) 0.000 9.350 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 17.501 0.000 0.000) 17.501 0.408 ( 20.294 0.000 0.000) 20.294 0.697 ( 34.452 0.000 0.000) 34.452 0.936 ( 7.619 0.000 0.000) 7.619 0.959 ( 0.952 0.000 0.000) 0.952 1.114 ( 4.035 0.000 0.000) 4.035 1.115 ( 3.308 0.000 0.000) 3.308 1.560 ( -0.109 0.000 0.000) 0.109 1.620 ( 4.598 0.000 0.000) 4.598 1.620 ( 2.037 0.000 0.000) 2.037 1.671 ( 10.360 0.000 0.000) 10.360 1.691 ( 1.979 0.000 0.000) 1.979 1.804 ( 0.431 0.000 0.000) 0.431 1.841 ( -2.128 0.000 0.000) 2.128 1.881 ( 1.109 0.000 0.000) 1.109 1.949 ( -2.521 0.000 0.000) 2.521 2.045 ( 4.180 0.000 0.000) 4.180 2.092 ( 3.884 0.000 0.000) 3.884 2.099 ( 0.872 0.000 0.000) 0.872 2.101 ( -4.549 0.000 0.000) 4.549 2.162 ( -1.012 0.000 0.000) 1.012 2.217 ( 3.147 0.000 0.000) 3.147 2.228 ( 5.573 0.000 0.000) 5.573 2.245 ( 8.086 0.000 0.000) 8.086 2.274 ( -2.393 0.000 0.000) 2.393 2.355 ( -4.694 0.000 0.000) 4.694 2.456 ( 3.730 0.000 0.000) 3.730 2.474 ( -1.744 0.000 0.000) 1.744 2.501 ( 0.540 0.000 0.000) 0.540 2.535 ( 5.370 0.000 0.000) 5.370 2.672 ( -5.780 0.000 0.000) 5.780 2.752 ( 2.442 0.000 0.000) 2.442 2.804 ( 0.103 0.000 0.000) 0.103 2.857 ( -1.856 0.000 0.000) 1.856 2.896 ( 2.887 0.000 0.000) 2.887 2.997 ( -0.963 0.000 0.000) 0.963 3.004 ( -0.708 0.000 0.000) 0.708 3.045 ( -2.192 0.000 0.000) 2.192 3.103 ( 2.127 0.000 0.000) 2.127 3.187 ( 0.184 0.000 0.000) 0.184 3.235 ( 5.566 0.000 0.000) 5.566 3.282 ( -4.896 0.000 0.000) 4.896 3.377 ( -5.845 0.000 0.000) 5.845 3.401 ( 1.420 0.000 0.000) 1.420 3.407 ( -0.532 0.000 0.000) 0.532 3.408 ( 0.863 0.000 0.000) 0.863 3.458 ( -0.825 0.000 0.000) 0.825 3.458 ( -0.561 0.000 0.000) 0.561 3.482 ( -1.549 0.000 0.000) 1.549 3.489 ( -1.599 0.000 0.000) 1.599 3.572 ( 1.613 0.000 0.000) 1.613 3.744 ( -4.159 0.000 0.000) 4.159 3.921 ( -2.538 0.000 0.000) 2.538 3.963 ( -2.666 0.000 0.000) 2.666 3.964 ( -5.417 0.000 0.000) 5.417 3.975 ( -3.806 0.000 0.000) 3.806 5.234 ( 2.074 0.000 0.000) 2.074 5.234 ( 2.098 0.000 0.000) 2.098 5.270 ( 7.434 0.000 0.000) 7.434 5.272 ( 7.471 0.000 0.000) 7.471 5.542 ( 2.937 0.000 0.000) 2.937 5.553 ( 3.102 0.000 0.000) 3.102 5.553 ( -0.676 0.000 0.000) 0.676 5.570 ( 0.332 0.000 0.000) 0.332 5.618 ( -1.183 0.000 0.000) 1.183 5.630 ( -0.675 0.000 0.000) 0.675 5.893 ( 21.148 0.000 0.000) 21.148 5.917 ( -0.482 0.000 0.000) 0.482 5.940 ( -2.643 0.000 0.000) 2.643 5.968 ( -0.640 0.000 0.000) 0.640 5.984 ( -1.120 0.000 0.000) 1.120 6.004 ( -0.259 0.000 0.000) 0.259 6.016 ( -0.242 0.000 0.000) 0.242 6.042 ( 0.105 0.000 0.000) 0.105 6.071 ( 2.950 0.000 0.000) 2.950 6.266 ( -1.112 0.000 0.000) 1.112 6.349 ( 6.023 0.000 0.000) 6.023 6.548 ( 4.080 0.000 0.000) 4.080 6.604 ( -5.528 0.000 0.000) 5.528 6.714 ( 0.672 0.000 0.000) 0.672 6.750 ( -4.878 0.000 0.000) 4.878 6.754 ( -4.840 0.000 0.000) 4.840 6.807 ( -0.298 0.000 0.000) 0.298 6.832 ( 1.031 0.000 0.000) 1.031 6.837 ( 2.558 0.000 0.000) 2.558 6.838 ( 6.772 0.000 0.000) 6.772 7.366 ( -3.988 0.000 0.000) 3.988 7.404 ( 0.440 0.000 0.000) 0.440 7.437 ( 2.244 0.000 0.000) 2.244 7.870 ( -4.634 0.000 0.000) 4.634 7.908 ( -2.499 0.000 0.000) 2.499 8.082 ( -3.469 0.000 0.000) 3.469 8.130 ( 0.034 0.000 0.000) 0.034 8.336 ( -1.631 0.000 0.000) 1.631 8.584 ( -6.230 0.000 0.000) 6.230 8.918 ( -37.820 0.000 0.000) 37.820 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 16.791 0.000 0.000) 16.791 0.791 ( 18.528 0.000 0.000) 18.528 1.049 ( 8.010 0.000 0.000) 8.010 1.131 ( 11.528 0.000 0.000) 11.528 1.210 ( 6.247 0.000 0.000) 6.247 1.226 ( 12.826 0.000 0.000) 12.826 1.365 ( 26.356 0.000 0.000) 26.356 1.543 ( -1.799 0.000 0.000) 1.799 1.682 ( 3.841 0.000 0.000) 3.841 1.715 ( -1.123 0.000 0.000) 1.123 1.745 ( 3.368 0.000 0.000) 3.368 1.793 ( -1.774 0.000 0.000) 1.774 1.798 ( 3.240 0.000 0.000) 3.240 1.864 ( 6.119 0.000 0.000) 6.119 1.872 ( -3.501 0.000 0.000) 3.501 1.916 ( 2.583 0.000 0.000) 2.583 2.015 ( -2.607 0.000 0.000) 2.607 2.133 ( 3.535 0.000 0.000) 3.535 2.140 ( 1.908 0.000 0.000) 1.908 2.159 ( 2.297 0.000 0.000) 2.297 2.214 ( 6.422 0.000 0.000) 6.422 2.233 ( -5.279 0.000 0.000) 5.279 2.263 ( 0.028 0.000 0.000) 0.028 2.313 ( 6.542 0.000 0.000) 6.542 2.403 ( 10.999 0.000 0.000) 10.999 2.427 ( 9.584 0.000 0.000) 9.584 2.435 ( -1.644 0.000 0.000) 1.644 2.498 ( -0.195 0.000 0.000) 0.195 2.505 ( 1.641 0.000 0.000) 1.641 2.598 ( -1.882 0.000 0.000) 1.882 2.604 ( 0.595 0.000 0.000) 0.595 2.793 ( 0.509 0.000 0.000) 0.509 2.820 ( 1.921 0.000 0.000) 1.921 2.827 ( -0.696 0.000 0.000) 0.696 2.918 ( -0.036 0.000 0.000) 0.036 2.987 ( 0.490 0.000 0.000) 0.490 2.997 ( -2.211 0.000 0.000) 2.211 3.042 ( 4.183 0.000 0.000) 4.183 3.154 ( 2.761 0.000 0.000) 2.761 3.158 ( -7.306 0.000 0.000) 7.306 3.169 ( -2.643 0.000 0.000) 2.643 3.238 ( -7.002 0.000 0.000) 7.002 3.296 ( -0.851 0.000 0.000) 0.851 3.390 ( -1.166 0.000 0.000) 1.166 3.410 ( 0.705 0.000 0.000) 0.705 3.427 ( -3.836 0.000 0.000) 3.836 3.435 ( -2.063 0.000 0.000) 2.063 3.439 ( -2.794 0.000 0.000) 2.794 3.450 ( 2.524 0.000 0.000) 2.524 3.490 ( 2.765 0.000 0.000) 2.765 3.595 ( 0.817 0.000 0.000) 0.817 3.692 ( -0.989 0.000 0.000) 0.989 3.830 ( -7.089 0.000 0.000) 7.089 3.850 ( -4.532 0.000 0.000) 4.532 3.863 ( -7.373 0.000 0.000) 7.373 3.889 ( -4.801 0.000 0.000) 4.801 5.290 ( 3.522 0.000 0.000) 3.522 5.291 ( 3.509 0.000 0.000) 3.509 5.472 ( 12.537 0.000 0.000) 12.537 5.477 ( 12.881 0.000 0.000) 12.881 5.541 ( -0.591 0.000 0.000) 0.591 5.583 ( -2.375 0.000 0.000) 2.375 5.583 ( 1.053 0.000 0.000) 1.053 5.610 ( 3.385 0.000 0.000) 3.385 5.612 ( -0.889 0.000 0.000) 0.889 5.620 ( 3.283 0.000 0.000) 3.283 5.902 ( -1.060 0.000 0.000) 1.060 5.919 ( 0.838 0.000 0.000) 0.838 5.953 ( -1.745 0.000 0.000) 1.745 5.966 ( 0.371 0.000 0.000) 0.371 5.998 ( -0.091 0.000 0.000) 0.091 6.016 ( 0.273 0.000 0.000) 0.273 6.030 ( -1.171 0.000 0.000) 1.171 6.131 ( 3.073 0.000 0.000) 3.073 6.228 ( -2.704 0.000 0.000) 2.704 6.292 ( 17.129 0.000 0.000) 17.129 6.474 ( 5.712 0.000 0.000) 5.712 6.496 ( -4.833 0.000 0.000) 4.833 6.609 ( -9.339 0.000 0.000) 9.339 6.614 ( -9.274 0.000 0.000) 9.274 6.645 ( 5.148 0.000 0.000) 5.148 6.720 ( -0.338 0.000 0.000) 0.338 6.807 ( 0.295 0.000 0.000) 0.295 6.864 ( 2.574 0.000 0.000) 2.574 6.909 ( 4.645 0.000 0.000) 4.645 6.990 ( 8.720 0.000 0.000) 8.720 7.248 ( -7.871 0.000 0.000) 7.871 7.425 ( 1.893 0.000 0.000) 1.893 7.491 ( 2.624 0.000 0.000) 2.624 7.743 ( -8.030 0.000 0.000) 8.030 7.836 ( -4.665 0.000 0.000) 4.665 7.998 ( -4.403 0.000 0.000) 4.403 8.135 ( 0.606 0.000 0.000) 0.606 8.144 ( -35.793 0.000 0.000) 35.793 8.293 ( -2.627 0.000 0.000) 2.627 8.423 ( -9.511 0.000 0.000) 9.511 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 15.473 0.000 0.000) 15.473 1.126 ( 15.040 0.000 0.000) 15.040 1.241 ( 10.864 0.000 0.000) 10.864 1.352 ( 7.903 0.000 0.000) 7.903 1.365 ( 11.671 0.000 0.000) 11.671 1.444 ( 5.740 0.000 0.000) 5.740 1.482 ( -4.552 0.000 0.000) 4.552 1.556 ( -4.531 0.000 0.000) 4.531 1.674 ( -5.971 0.000 0.000) 5.971 1.700 ( -1.845 0.000 0.000) 1.845 1.808 ( -7.844 0.000 0.000) 7.844 1.814 ( 2.977 0.000 0.000) 2.977 1.818 ( 5.403 0.000 0.000) 5.403 1.896 ( 8.875 0.000 0.000) 8.875 1.958 ( 0.433 0.000 0.000) 0.433 2.016 ( 14.909 0.000 0.000) 14.909 2.054 ( -7.932 0.000 0.000) 7.932 2.086 ( 6.323 0.000 0.000) 6.323 2.179 ( 2.406 0.000 0.000) 2.406 2.196 ( 1.038 0.000 0.000) 1.038 2.201 ( 0.027 0.000 0.000) 0.027 2.322 ( 4.694 0.000 0.000) 4.694 2.350 ( 5.914 0.000 0.000) 5.914 2.405 ( 0.864 0.000 0.000) 0.864 2.423 ( 0.662 0.000 0.000) 0.662 2.545 ( -5.031 0.000 0.000) 5.031 2.546 ( 2.615 0.000 0.000) 2.615 2.570 ( 9.115 0.000 0.000) 9.115 2.586 ( 4.557 0.000 0.000) 4.557 2.592 ( 6.099 0.000 0.000) 6.099 2.597 ( 2.810 0.000 0.000) 2.810 2.746 ( -4.796 0.000 0.000) 4.796 2.864 ( 5.498 0.000 0.000) 5.498 2.883 ( 4.520 0.000 0.000) 4.520 2.903 ( -1.957 0.000 0.000) 1.957 2.922 ( -7.660 0.000 0.000) 7.660 3.029 ( 3.211 0.000 0.000) 3.211 3.058 ( -0.584 0.000 0.000) 0.584 3.067 ( -5.560 0.000 0.000) 5.560 3.132 ( 3.356 0.000 0.000) 3.356 3.155 ( -2.343 0.000 0.000) 2.343 3.190 ( 0.182 0.000 0.000) 0.182 3.239 ( -2.870 0.000 0.000) 2.870 3.309 ( -7.068 0.000 0.000) 7.068 3.360 ( -2.244 0.000 0.000) 2.244 3.362 ( -5.329 0.000 0.000) 5.329 3.376 ( -3.181 0.000 0.000) 3.181 3.388 ( -3.367 0.000 0.000) 3.367 3.526 ( 4.511 0.000 0.000) 4.511 3.557 ( 4.506 0.000 0.000) 4.506 3.607 ( 0.340 0.000 0.000) 0.340 3.694 ( 0.817 0.000 0.000) 0.817 3.712 ( -6.718 0.000 0.000) 6.718 3.739 ( -1.889 0.000 0.000) 1.889 3.750 ( -5.540 0.000 0.000) 5.540 3.782 ( -5.739 0.000 0.000) 5.739 5.367 ( 4.120 0.000 0.000) 4.120 5.368 ( 4.198 0.000 0.000) 4.198 5.513 ( -2.579 0.000 0.000) 2.579 5.525 ( -3.435 0.000 0.000) 3.435 5.610 ( 1.646 0.000 0.000) 1.646 5.614 ( 1.180 0.000 0.000) 1.180 5.643 ( 1.315 0.000 0.000) 1.315 5.654 ( 0.918 0.000 0.000) 0.918 5.753 ( 14.316 0.000 0.000) 14.316 5.761 ( 13.423 0.000 0.000) 13.423 5.894 ( 0.040 0.000 0.000) 0.040 5.915 ( -0.816 0.000 0.000) 0.816 5.965 ( 2.707 0.000 0.000) 2.707 5.973 ( 0.010 0.000 0.000) 0.010 6.001 ( -1.685 0.000 0.000) 1.685 6.008 ( 1.539 0.000 0.000) 1.539 6.036 ( 2.303 0.000 0.000) 2.303 6.160 ( -4.194 0.000 0.000) 4.194 6.193 ( 3.344 0.000 0.000) 3.344 6.366 ( -4.944 0.000 0.000) 4.944 6.390 ( -12.719 0.000 0.000) 12.719 6.395 ( -12.619 0.000 0.000) 12.619 6.560 ( 3.091 0.000 0.000) 3.091 6.613 ( 12.785 0.000 0.000) 12.785 6.678 ( -2.593 0.000 0.000) 2.593 6.746 ( 3.519 0.000 0.000) 3.519 6.812 ( -0.048 0.000 0.000) 0.048 6.940 ( 4.978 0.000 0.000) 4.978 7.007 ( 4.593 0.000 0.000) 4.593 7.066 ( -10.369 0.000 0.000) 10.369 7.176 ( 10.024 0.000 0.000) 10.024 7.475 ( 1.817 0.000 0.000) 1.817 7.497 ( -3.132 0.000 0.000) 3.132 7.572 ( -8.781 0.000 0.000) 8.781 7.621 ( -15.211 0.000 0.000) 15.211 7.730 ( -5.999 0.000 0.000) 5.999 7.954 ( 1.162 0.000 0.000) 1.162 8.156 ( 1.553 0.000 0.000) 1.553 8.216 ( -8.081 0.000 0.000) 8.081 8.252 ( -4.492 0.000 0.000) 4.492 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -13.132 0.000 0.000) 13.132 1.286 ( 13.132 0.000 0.000) 13.132 1.357 ( -8.552 0.000 0.000) 8.552 1.357 ( 8.552 0.000 0.000) 8.552 1.454 ( -8.701 0.000 0.000) 8.701 1.454 ( 8.701 0.000 0.000) 8.701 1.504 ( -6.848 0.000 0.000) 6.848 1.504 ( 6.848 0.000 0.000) 6.848 1.632 ( -8.304 0.000 0.000) 8.304 1.632 ( 8.304 0.000 0.000) 8.304 1.778 ( -7.826 0.000 0.000) 7.826 1.778 ( 7.826 0.000 0.000) 7.826 1.922 ( -4.123 0.000 0.000) 4.123 1.922 ( 4.123 0.000 0.000) 4.123 1.962 ( -0.505 0.000 0.000) 0.505 1.962 ( 0.505 0.000 0.000) 0.505 2.174 ( -2.714 0.000 0.000) 2.714 2.174 ( 2.714 0.000 0.000) 2.714 2.182 ( -2.860 0.000 0.000) 2.860 2.182 ( 2.860 0.000 0.000) 2.860 2.354 ( -9.148 0.000 0.000) 9.148 2.354 ( 9.148 0.000 0.000) 9.148 2.402 ( -0.448 0.000 0.000) 0.448 2.402 ( 0.448 0.000 0.000) 0.448 2.425 ( -0.150 0.000 0.000) 0.150 2.425 ( 0.150 0.000 0.000) 0.150 2.635 ( -5.745 0.000 0.000) 5.745 2.635 ( 5.745 0.000 0.000) 5.745 2.637 ( -0.455 0.000 0.000) 0.455 2.637 ( 0.455 0.000 0.000) 0.455 2.704 ( -4.859 0.000 0.000) 4.859 2.704 ( 4.859 0.000 0.000) 4.859 2.814 ( -5.085 0.000 0.000) 5.085 2.814 ( 5.085 0.000 0.000) 5.085 2.972 ( -2.575 0.000 0.000) 2.575 2.972 ( 2.575 0.000 0.000) 2.575 3.021 ( -5.038 0.000 0.000) 5.038 3.021 ( 5.038 0.000 0.000) 5.038 3.095 ( -3.626 0.000 0.000) 3.626 3.095 ( 3.626 0.000 0.000) 3.626 3.151 ( -2.570 0.000 0.000) 2.570 3.151 ( 2.570 0.000 0.000) 2.570 3.254 ( -3.816 0.000 0.000) 3.816 3.254 ( 3.816 0.000 0.000) 3.816 3.281 ( -4.732 0.000 0.000) 4.732 3.281 ( 4.732 0.000 0.000) 4.732 3.348 ( -0.090 0.000 0.000) 0.090 3.348 ( 0.090 0.000 0.000) 0.090 3.605 ( -1.585 0.000 0.000) 1.585 3.605 ( 1.585 0.000 0.000) 1.585 3.653 ( -2.396 0.000 0.000) 2.396 3.653 ( 2.396 0.000 0.000) 2.396 3.659 ( -5.438 0.000 0.000) 5.438 3.659 ( 5.438 0.000 0.000) 5.438 3.721 ( -0.502 0.000 0.000) 0.502 3.721 ( 0.502 0.000 0.000) 0.502 5.447 ( -3.884 0.000 0.000) 3.884 5.447 ( 3.884 0.000 0.000) 3.884 5.450 ( -4.114 0.000 0.000) 4.114 5.450 ( 4.114 0.000 0.000) 4.114 5.639 ( -1.095 0.000 0.000) 1.095 5.639 ( 1.095 0.000 0.000) 1.095 5.645 ( -1.514 0.000 0.000) 1.514 5.645 ( 1.514 0.000 0.000) 1.514 5.896 ( -0.064 0.000 0.000) 0.064 5.896 ( 0.064 0.000 0.000) 0.064 5.949 ( -3.563 0.000 0.000) 3.563 5.949 ( 3.563 0.000 0.000) 3.563 5.961 ( -3.134 0.000 0.000) 3.134 5.961 ( 3.134 0.000 0.000) 3.134 6.060 ( -6.590 0.000 0.000) 6.590 6.060 ( 6.590 0.000 0.000) 6.590 6.128 ( -12.083 0.000 0.000) 12.083 6.128 ( 12.083 0.000 0.000) 12.083 6.146 ( -10.627 0.000 0.000) 10.627 6.146 ( 10.627 0.000 0.000) 10.627 6.272 ( -4.320 0.000 0.000) 4.320 6.272 ( 4.320 0.000 0.000) 4.320 6.617 ( -3.060 0.000 0.000) 3.060 6.617 ( 3.060 0.000 0.000) 3.060 6.797 ( -1.585 0.000 0.000) 1.585 6.797 ( 1.585 0.000 0.000) 1.585 6.850 ( -11.491 0.000 0.000) 11.491 6.850 ( 11.491 0.000 0.000) 11.491 7.032 ( -2.947 0.000 0.000) 2.947 7.032 ( 2.947 0.000 0.000) 2.947 7.369 ( -9.012 0.000 0.000) 9.012 7.369 ( 9.012 0.000 0.000) 9.012 7.442 ( -2.412 0.000 0.000) 2.412 7.442 ( 2.412 0.000 0.000) 2.412 7.611 ( -5.610 0.000 0.000) 5.610 7.611 ( 5.610 0.000 0.000) 5.610 8.047 ( -7.532 0.000 0.000) 7.532 8.047 ( 7.532 0.000 0.000) 7.532 8.195 ( -2.359 0.000 0.000) 2.359 8.195 ( 2.359 0.000 0.000) 2.359 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 0.000 19.369 0.000) 19.369 0.362 ( 0.000 21.102 0.000) 21.102 0.585 ( 0.000 33.738 0.000) 33.738 0.647 ( 0.000 -17.475 0.000) 17.475 0.709 ( 0.000 -19.140 0.000) 19.140 1.142 ( 0.000 -30.991 0.000) 30.991 1.253 ( 0.000 12.930 0.000) 12.930 1.310 ( 0.000 14.351 0.000) 14.351 1.452 ( 0.000 -10.097 0.000) 10.097 1.519 ( 0.000 -9.815 0.000) 9.815 1.638 ( 0.000 3.671 0.000) 3.671 1.685 ( 0.000 -0.666 0.000) 0.666 1.847 ( 0.000 5.595 0.000) 5.595 1.879 ( 0.000 2.541 0.000) 2.541 1.917 ( 0.000 0.857 0.000) 0.857 1.966 ( 0.000 -7.494 0.000) 7.494 1.986 ( 0.000 1.809 0.000) 1.809 2.083 ( 0.000 -6.983 0.000) 6.983 2.134 ( 0.000 0.610 0.000) 0.610 2.139 ( 0.000 -0.131 0.000) 0.131 2.179 ( 0.000 1.303 0.000) 1.303 2.214 ( 0.000 3.960 0.000) 3.960 2.241 ( 0.000 21.451 0.000) 21.451 2.246 ( 0.000 -5.439 0.000) 5.439 2.252 ( 0.000 0.057 0.000) 0.057 2.430 ( 0.000 1.824 0.000) 1.824 2.434 ( 0.000 1.439 0.000) 1.439 2.530 ( 0.000 3.099 0.000) 3.099 2.532 ( 0.000 7.188 0.000) 7.188 2.569 ( 0.000 -13.305 0.000) 13.305 2.641 ( 0.000 -7.040 0.000) 7.040 2.664 ( 0.000 -8.089 0.000) 8.089 2.841 ( 0.000 2.148 0.000) 2.148 2.863 ( 0.000 0.770 0.000) 0.770 2.963 ( 0.000 7.108 0.000) 7.108 3.032 ( 0.000 0.785 0.000) 0.785 3.045 ( 0.000 4.150 0.000) 4.150 3.054 ( 0.000 -2.576 0.000) 2.576 3.059 ( 0.000 -1.969 0.000) 1.969 3.122 ( 0.000 -3.930 0.000) 3.930 3.141 ( 0.000 -0.097 0.000) 0.097 3.159 ( 0.000 -2.353 0.000) 2.353 3.383 ( 0.000 -0.056 0.000) 0.056 3.388 ( 0.000 -0.493 0.000) 0.493 3.418 ( 0.000 0.723 0.000) 0.723 3.426 ( 0.000 0.568 0.000) 0.568 3.433 ( 0.000 -0.512 0.000) 0.512 3.470 ( 0.000 -2.826 0.000) 2.826 3.490 ( 0.000 1.318 0.000) 1.318 3.503 ( 0.000 -0.205 0.000) 0.205 3.653 ( 0.000 7.770 0.000) 7.770 3.763 ( 0.000 -4.776 0.000) 4.776 3.961 ( 0.000 1.724 0.000) 1.724 3.989 ( 0.000 -1.348 0.000) 1.348 4.013 ( 0.000 0.180 0.000) 0.180 4.017 ( 0.000 -0.258 0.000) 0.258 5.194 ( 0.000 0.067 0.000) 0.067 5.195 ( 0.000 -0.071 0.000) 0.071 5.215 ( 0.000 0.075 0.000) 0.075 5.217 ( 0.000 -0.070 0.000) 0.070 5.512 ( 0.000 0.090 0.000) 0.090 5.514 ( 0.000 -0.089 0.000) 0.089 5.562 ( 0.000 0.202 0.000) 0.202 5.566 ( 0.000 -0.196 0.000) 0.196 5.631 ( 0.000 0.150 0.000) 0.150 5.634 ( 0.000 -0.228 0.000) 0.228 5.634 ( 0.000 0.052 0.000) 0.052 5.635 ( 0.000 -0.052 0.000) 0.052 5.982 ( 0.000 -0.017 0.000) 0.017 5.982 ( 0.000 -0.017 0.000) 0.017 5.996 ( 0.000 0.150 0.000) 0.150 5.999 ( 0.000 -0.280 0.000) 0.280 6.012 ( 0.000 0.371 0.000) 0.371 6.018 ( 0.000 -0.244 0.000) 0.244 6.030 ( 0.000 0.050 0.000) 0.050 6.032 ( 0.000 -0.070 0.000) 0.070 6.272 ( 0.000 0.357 0.000) 0.357 6.281 ( 0.000 -0.611 0.000) 0.611 6.711 ( 0.000 0.605 0.000) 0.605 6.724 ( 0.000 -0.855 0.000) 0.855 6.791 ( 0.000 0.922 0.000) 0.922 6.799 ( 0.000 0.087 0.000) 0.087 6.800 ( 0.000 -0.066 0.000) 0.066 6.805 ( 0.000 -0.674 0.000) 0.674 6.810 ( 0.000 -0.311 0.000) 0.311 6.812 ( 0.000 -0.501 0.000) 0.501 7.437 ( 0.000 3.038 0.000) 3.038 7.448 ( 0.000 1.979 0.000) 1.979 7.874 ( 0.000 -2.917 0.000) 2.917 7.881 ( 0.000 -3.696 0.000) 3.696 8.145 ( 0.000 1.570 0.000) 1.570 8.148 ( 0.000 1.171 0.000) 1.171 8.340 ( 0.000 0.466 0.000) 0.466 8.349 ( 0.000 -0.462 0.000) 0.462 9.336 ( 0.000 0.497 0.000) 0.497 9.345 ( 0.000 -0.497 0.000) 0.497 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 14.339 9.976 0.000) 17.468 0.480 ( 12.622 13.418 0.000) 18.422 0.712 ( 4.297 -17.576 0.000) 18.094 0.736 ( 8.363 -15.638 0.000) 17.734 0.944 ( 25.529 22.153 0.000) 33.801 1.289 ( 3.552 12.648 0.000) 13.137 1.315 ( 3.873 11.150 0.000) 11.804 1.351 ( 15.313 -19.968 0.000) 25.164 1.478 ( 2.491 -9.140 0.000) 9.473 1.547 ( 4.038 -11.940 0.000) 12.605 1.645 ( 0.556 3.881 0.000) 3.921 1.706 ( 2.040 -1.409 0.000) 2.479 1.828 ( -1.736 4.427 0.000) 4.755 1.857 ( -2.678 2.559 0.000) 3.705 1.915 ( -2.379 -3.449 0.000) 4.190 1.953 ( -0.303 -9.093 0.000) 9.098 1.982 ( 1.467 6.874 0.000) 7.029 2.104 ( 1.937 -6.474 0.000) 6.757 2.150 ( -0.628 3.679 0.000) 3.732 2.150 ( -2.622 4.696 0.000) 5.379 2.187 ( -2.267 3.183 0.000) 3.908 2.190 ( 3.288 -0.602 0.000) 3.343 2.241 ( 6.692 1.813 0.000) 6.933 2.280 ( 0.795 -0.902 0.000) 1.203 2.351 ( 6.506 10.112 0.000) 12.024 2.387 ( -2.978 2.713 0.000) 4.028 2.425 ( 2.231 -2.100 0.000) 3.063 2.483 ( -2.112 -1.556 0.000) 2.623 2.533 ( 0.448 3.846 0.000) 3.872 2.573 ( 1.477 3.444 0.000) 3.748 2.637 ( -2.387 -3.654 0.000) 4.365 2.657 ( 2.014 -7.939 0.000) 8.190 2.821 ( -0.989 1.910 0.000) 2.151 2.860 ( -0.915 -2.642 0.000) 2.796 2.941 ( -1.557 6.301 0.000) 6.490 3.022 ( -0.167 2.299 0.000) 2.305 3.033 ( -1.077 -3.259 0.000) 3.432 3.064 ( 1.791 2.059 0.000) 2.729 3.081 ( 2.391 1.451 0.000) 2.796 3.123 ( -1.487 -0.877 0.000) 1.726 3.181 ( 4.604 -5.594 0.000) 7.245 3.208 ( -1.690 -8.681 0.000) 8.844 3.371 ( -4.551 3.054 0.000) 5.480 3.405 ( 2.278 0.753 0.000) 2.399 3.416 ( 2.207 -0.112 0.000) 2.210 3.420 ( -2.253 -2.002 0.000) 3.015 3.443 ( 1.061 1.176 0.000) 1.584 3.468 ( -1.900 1.172 0.000) 2.233 3.473 ( 1.138 -1.477 0.000) 1.865 3.485 ( -1.872 -0.577 0.000) 1.959 3.628 ( -1.356 5.243 0.000) 5.415 3.710 ( -3.548 -3.817 0.000) 5.212 3.933 ( -2.669 1.310 0.000) 2.974 3.956 ( -2.910 -1.043 0.000) 3.091 3.966 ( -4.976 0.257 0.000) 4.983 3.972 ( -4.171 -0.303 0.000) 4.182 5.235 ( 2.086 0.040 0.000) 2.086 5.235 ( 2.049 0.022 0.000) 2.049 5.270 ( 7.439 0.073 0.000) 7.439 5.272 ( 7.457 -0.054 0.000) 7.457 5.544 ( 2.987 0.182 0.000) 2.993 5.548 ( 3.087 -0.359 0.000) 3.107 5.557 ( -0.483 0.408 0.000) 0.632 5.565 ( 0.004 -0.472 0.000) 0.472 5.621 ( -0.982 0.322 0.000) 1.034 5.627 ( -0.746 -0.339 0.000) 0.819 5.900 ( 14.403 0.738 0.000) 14.422 5.913 ( 4.435 -0.584 0.000) 4.473 5.947 ( -2.135 0.785 0.000) 2.275 5.961 ( -1.093 -0.726 0.000) 1.312 6.007 ( 0.343 0.670 0.000) 0.752 6.009 ( 3.001 1.573 0.000) 3.388 6.016 ( 2.631 1.463 0.000) 3.011 6.045 ( 0.350 0.434 0.000) 0.558 6.058 ( 1.525 -1.089 0.000) 1.873 6.150 ( 19.685 -15.041 0.000) 24.774 6.290 ( 1.334 2.387 0.000) 2.735 6.331 ( 4.688 -2.063 0.000) 5.122 6.712 ( -1.175 0.992 0.000) 1.538 6.717 ( -0.141 0.130 0.000) 0.192 6.751 ( -4.872 0.103 0.000) 4.873 6.753 ( -4.859 -0.134 0.000) 4.860 6.807 ( -0.013 0.232 0.000) 0.232 6.819 ( 0.597 -1.074 0.000) 1.229 6.829 ( 4.072 0.107 0.000) 4.073 6.835 ( 2.992 -0.360 0.000) 3.013 7.418 ( -2.241 4.592 0.000) 5.109 7.455 ( 1.034 0.807 0.000) 1.311 7.833 ( -4.110 -2.624 0.000) 4.876 7.847 ( -3.564 -4.285 0.000) 5.573 8.019 ( -27.652 32.690 0.000) 42.816 8.119 ( -2.317 2.506 0.000) 3.412 8.138 ( -0.928 0.210 0.000) 0.952 8.294 ( -6.537 -6.029 0.000) 8.893 8.667 ( -21.287 10.075 0.000) 23.551 8.848 ( -37.738 -8.346 0.000) 38.650 ======================= Grid point 11 (8/50) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 15.030 8.407 0.000) 17.222 0.800 ( 18.333 2.400 0.000) 18.489 0.904 ( 13.689 -9.637 0.000) 16.741 0.943 ( 12.003 -12.467 0.000) 17.306 1.385 ( 12.056 12.664 0.000) 17.485 1.387 ( 6.191 11.252 0.000) 12.843 1.488 ( 17.895 11.181 0.000) 21.101 1.533 ( 2.110 -4.317 0.000) 4.805 1.621 ( 11.031 -10.682 0.000) 15.356 1.659 ( 1.190 1.289 0.000) 1.754 1.713 ( 5.123 -7.801 0.000) 9.333 1.736 ( -1.038 -5.591 0.000) 5.686 1.792 ( 0.770 -1.690 0.000) 1.857 1.812 ( 2.000 7.049 0.000) 7.327 1.840 ( -1.203 -5.118 0.000) 5.257 1.969 ( 1.674 -11.088 0.000) 11.213 2.010 ( -2.772 5.167 0.000) 5.864 2.069 ( -0.069 6.962 0.000) 6.962 2.116 ( -0.301 -1.764 0.000) 1.790 2.187 ( 0.505 2.417 0.000) 2.469 2.218 ( -2.122 -0.926 0.000) 2.315 2.223 ( 5.377 -6.651 0.000) 8.553 2.304 ( 3.552 4.008 0.000) 5.356 2.361 ( 5.451 1.350 0.000) 5.616 2.412 ( 6.331 5.139 0.000) 8.154 2.442 ( 1.608 2.356 0.000) 2.852 2.476 ( 1.465 -0.335 0.000) 1.503 2.509 ( 3.962 -1.360 0.000) 4.189 2.561 ( -1.025 -1.122 0.000) 1.520 2.576 ( 4.796 9.451 0.000) 10.599 2.596 ( -1.960 -3.098 0.000) 3.666 2.711 ( 2.458 -6.119 0.000) 6.594 2.817 ( 0.797 0.009 0.000) 0.797 2.841 ( -0.278 -3.701 0.000) 3.711 2.916 ( -1.131 6.471 0.000) 6.569 3.009 ( -1.127 -0.667 0.000) 1.310 3.029 ( 0.625 4.051 0.000) 4.099 3.064 ( -4.557 -3.715 0.000) 5.879 3.104 ( 2.086 -3.330 0.000) 3.930 3.122 ( -5.770 -6.436 0.000) 8.644 3.156 ( 4.683 7.185 0.000) 8.577 3.267 ( 3.104 -4.379 0.000) 5.368 3.272 ( -5.399 3.854 0.000) 6.634 3.348 ( -4.688 -5.036 0.000) 6.881 3.399 ( -2.414 0.083 0.000) 2.416 3.415 ( -4.486 -1.274 0.000) 4.663 3.446 ( -0.679 4.070 0.000) 4.126 3.468 ( 2.537 1.500 0.000) 2.947 3.487 ( 2.807 -0.625 0.000) 2.876 3.488 ( -0.256 0.235 0.000) 0.347 3.611 ( -0.420 2.378 0.000) 2.415 3.664 ( -1.051 -2.977 0.000) 3.157 3.839 ( -7.088 0.937 0.000) 7.150 3.855 ( -7.241 -0.793 0.000) 7.284 3.860 ( -4.561 1.038 0.000) 4.678 3.879 ( -4.737 -0.996 0.000) 4.841 5.291 ( 3.504 0.024 0.000) 3.504 5.291 ( 3.502 0.009 0.000) 3.502 5.474 ( 12.606 0.121 0.000) 12.606 5.476 ( 12.774 -0.125 0.000) 12.775 5.548 ( -0.595 0.738 0.000) 0.947 5.564 ( -0.618 -1.117 0.000) 1.277 5.598 ( -0.740 0.748 0.000) 1.052 5.608 ( -0.842 -0.445 0.000) 0.953 5.612 ( 3.397 0.232 0.000) 3.405 5.617 ( 3.363 -0.342 0.000) 3.380 5.919 ( -0.658 1.815 0.000) 1.931 5.921 ( -0.018 0.487 0.000) 0.487 5.938 ( -1.188 -1.314 0.000) 1.771 5.952 ( 0.169 -1.647 0.000) 1.656 6.003 ( -0.028 0.441 0.000) 0.442 6.011 ( 0.115 -0.466 0.000) 0.480 6.036 ( -1.096 0.926 0.000) 1.435 6.072 ( -0.262 -3.552 0.000) 3.562 6.319 ( 1.399 7.109 0.000) 7.245 6.346 ( 15.944 5.549 0.000) 16.882 6.427 ( 4.383 -5.150 0.000) 6.763 6.445 ( 8.146 -5.243 0.000) 9.688 6.610 ( -9.299 0.122 0.000) 9.299 6.613 ( -9.282 -0.146 0.000) 9.283 6.677 ( -0.605 2.560 0.000) 2.631 6.710 ( -1.003 -1.259 0.000) 1.610 6.812 ( 0.472 0.760 0.000) 0.895 6.837 ( 1.226 -2.135 0.000) 2.462 6.918 ( 5.573 1.147 0.000) 5.690 6.951 ( 8.020 -2.837 0.000) 8.507 7.352 ( -4.342 9.897 0.000) 10.808 7.481 ( 1.368 -3.067 0.000) 3.359 7.628 ( -11.641 19.671 0.000) 22.857 7.717 ( -7.480 -2.036 0.000) 7.752 7.742 ( -7.065 -5.829 0.000) 9.159 7.960 ( -25.328 -17.299 0.000) 30.672 8.068 ( -2.388 4.755 0.000) 5.321 8.122 ( -0.383 -1.742 0.000) 1.784 8.363 ( -9.731 4.233 0.000) 10.611 8.411 ( -9.822 -1.573 0.000) 9.947 ======================= Grid point 12 (9/50) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 14.534 5.782 0.000) 15.642 1.136 ( 15.261 1.477 0.000) 15.332 1.184 ( 13.873 -4.173 0.000) 14.487 1.186 ( 12.336 -9.487 0.000) 15.562 1.506 ( 2.098 5.288 0.000) 5.689 1.519 ( -1.626 3.716 0.000) 4.056 1.521 ( -3.073 5.775 0.000) 6.542 1.579 ( -4.304 0.588 0.000) 4.344 1.665 ( 0.040 0.936 0.000) 0.937 1.668 ( -3.566 -0.186 0.000) 3.571 1.719 ( 4.477 -5.357 0.000) 6.982 1.780 ( 4.220 -8.627 0.000) 9.604 1.891 ( 4.235 4.277 0.000) 6.019 1.908 ( -4.793 6.229 0.000) 7.859 1.966 ( 12.175 3.345 0.000) 12.627 1.984 ( -1.148 -6.447 0.000) 6.548 2.019 ( 3.873 -3.729 0.000) 5.377 2.088 ( 6.937 -5.910 0.000) 9.114 2.148 ( -3.689 0.470 0.000) 3.719 2.172 ( 5.958 7.529 0.000) 9.601 2.190 ( 0.586 -4.313 0.000) 4.353 2.319 ( 3.670 -8.097 0.000) 8.890 2.380 ( 2.314 9.032 0.000) 9.324 2.478 ( 2.832 7.148 0.000) 7.688 2.485 ( 3.128 4.881 0.000) 5.798 2.511 ( 3.070 -4.443 0.000) 5.400 2.543 ( 5.497 -1.453 0.000) 5.686 2.550 ( 0.805 -0.778 0.000) 1.119 2.562 ( 1.896 -1.007 0.000) 2.147 2.584 ( 2.374 -1.901 0.000) 3.041 2.669 ( 3.058 4.204 0.000) 5.198 2.717 ( -2.231 -2.292 0.000) 3.199 2.836 ( 1.478 0.184 0.000) 1.489 2.901 ( 5.884 -5.859 0.000) 8.303 2.908 ( 1.189 3.861 0.000) 4.040 2.944 ( -6.045 1.776 0.000) 6.301 3.009 ( -0.433 -3.035 0.000) 3.066 3.032 ( -0.876 5.456 0.000) 5.526 3.037 ( -0.648 -3.364 0.000) 3.426 3.128 ( -0.425 -4.977 0.000) 4.995 3.170 ( -4.427 1.983 0.000) 4.851 3.211 ( -2.130 3.860 0.000) 4.408 3.239 ( -6.258 -6.342 0.000) 8.910 3.251 ( -4.295 -0.690 0.000) 4.350 3.328 ( -0.860 3.770 0.000) 3.867 3.393 ( 0.024 -1.526 0.000) 1.526 3.420 ( -1.901 4.493 0.000) 4.879 3.458 ( -2.666 1.870 0.000) 3.257 3.506 ( 2.700 -0.300 0.000) 2.716 3.535 ( 1.822 -2.383 0.000) 2.999 3.603 ( -0.734 0.910 0.000) 1.169 3.654 ( -0.767 -3.760 0.000) 3.838 3.725 ( -4.497 1.084 0.000) 4.626 3.737 ( -2.511 -0.312 0.000) 2.530 3.766 ( -4.438 1.146 0.000) 4.583 3.779 ( -4.991 -0.420 0.000) 5.009 5.367 ( 4.132 0.017 0.000) 4.132 5.367 ( 4.167 -0.014 0.000) 4.167 5.516 ( -2.780 0.320 0.000) 2.798 5.522 ( -3.207 -0.350 0.000) 3.226 5.611 ( 1.512 0.080 0.000) 1.514 5.613 ( 1.279 -0.126 0.000) 1.285 5.646 ( 1.202 0.322 0.000) 1.245 5.652 ( 0.986 -0.270 0.000) 1.022 5.753 ( 13.984 0.065 0.000) 13.985 5.757 ( 13.487 -0.368 0.000) 13.492 5.916 ( 0.168 2.495 0.000) 2.500 5.920 ( 0.131 0.739 0.000) 0.751 5.944 ( 1.866 -1.861 0.000) 2.636 5.960 ( 0.309 -1.782 0.000) 1.808 6.006 ( -1.821 0.870 0.000) 2.018 6.013 ( 1.505 0.487 0.000) 1.582 6.024 ( 1.665 -0.864 0.000) 1.876 6.049 ( -1.915 -5.044 0.000) 5.395 6.342 ( 0.709 9.268 0.000) 9.295 6.389 ( -12.532 -0.093 0.000) 12.532 6.395 ( -12.027 0.465 0.000) 12.036 6.450 ( -3.131 7.902 0.000) 8.500 6.496 ( 2.289 -6.992 0.000) 7.357 6.569 ( 3.035 -5.113 0.000) 5.946 6.703 ( 3.531 2.097 0.000) 4.106 6.733 ( 4.139 -1.381 0.000) 4.364 6.818 ( -0.149 0.962 0.000) 0.974 6.856 ( 0.114 -4.091 0.000) 4.093 7.048 ( 7.360 4.600 0.000) 8.679 7.136 ( 10.480 -4.587 0.000) 11.440 7.261 ( -4.410 16.067 0.000) 16.661 7.496 ( -0.495 -4.023 0.000) 4.053 7.498 ( -3.565 3.081 0.000) 4.712 7.551 ( -8.999 -2.638 0.000) 9.377 7.573 ( -11.900 -4.833 0.000) 12.844 7.580 ( -8.511 -8.749 0.000) 12.206 8.047 ( 0.714 6.594 0.000) 6.632 8.130 ( 1.247 -3.170 0.000) 3.406 8.230 ( -7.113 1.275 0.000) 7.226 8.248 ( -5.346 -0.622 0.000) 5.383 ======================= Grid point 13 (10/50) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -12.304 4.010 0.000) 12.941 1.321 ( 12.304 4.010 0.000) 12.941 1.378 ( -8.141 1.788 0.000) 8.335 1.378 ( 8.141 1.788 0.000) 8.335 1.416 ( -6.447 -4.818 0.000) 8.048 1.416 ( 6.447 -4.818 0.000) 8.048 1.435 ( -7.130 -3.524 0.000) 7.954 1.435 ( 7.130 -3.524 0.000) 7.954 1.707 ( -3.692 5.774 0.000) 6.853 1.707 ( 3.692 5.774 0.000) 6.853 1.793 ( -1.515 -2.665 0.000) 3.066 1.793 ( 1.515 -2.665 0.000) 3.066 1.877 ( -3.132 3.251 0.000) 4.514 1.877 ( 3.132 3.251 0.000) 4.514 1.993 ( -1.553 -6.058 0.000) 6.254 1.993 ( 1.553 -6.058 0.000) 6.254 2.090 ( -2.067 3.639 0.000) 4.185 2.090 ( 2.067 3.639 0.000) 4.185 2.195 ( -1.601 -5.851 0.000) 6.066 2.195 ( 1.601 -5.851 0.000) 6.066 2.371 ( -7.938 2.094 0.000) 8.209 2.371 ( 7.938 2.094 0.000) 8.209 2.381 ( -4.557 1.852 0.000) 4.919 2.381 ( 4.557 1.852 0.000) 4.919 2.523 ( -0.257 5.493 0.000) 5.499 2.523 ( 0.257 5.493 0.000) 5.499 2.603 ( -1.031 -3.334 0.000) 3.490 2.603 ( 1.031 -3.334 0.000) 3.490 2.643 ( -4.083 0.489 0.000) 4.112 2.643 ( 4.083 0.489 0.000) 4.112 2.671 ( -4.360 -3.026 0.000) 5.307 2.671 ( 4.360 -3.026 0.000) 5.307 2.861 ( -0.944 5.911 0.000) 5.986 2.861 ( 0.944 5.911 0.000) 5.986 2.965 ( -2.448 -3.929 0.000) 4.629 2.965 ( 2.448 -3.929 0.000) 4.629 3.023 ( -0.110 2.336 0.000) 2.339 3.023 ( 0.110 2.336 0.000) 2.339 3.083 ( -3.226 -2.961 0.000) 4.379 3.083 ( 3.226 -2.961 0.000) 4.379 3.133 ( -1.283 -1.361 0.000) 1.871 3.133 ( 1.283 -1.361 0.000) 1.871 3.148 ( -1.553 -3.097 0.000) 3.464 3.148 ( 1.553 -3.097 0.000) 3.464 3.378 ( -2.636 4.413 0.000) 5.141 3.378 ( 2.636 4.413 0.000) 5.141 3.398 ( -2.264 3.328 0.000) 4.025 3.398 ( 2.264 3.328 0.000) 4.025 3.572 ( -2.202 -1.979 0.000) 2.961 3.572 ( 2.202 -1.979 0.000) 2.961 3.594 ( -5.011 -3.560 0.000) 6.147 3.594 ( 5.011 -3.560 0.000) 6.147 3.705 ( -1.826 1.981 0.000) 2.695 3.705 ( 1.826 1.981 0.000) 2.695 3.722 ( -0.420 -0.218 0.000) 0.473 3.722 ( 0.420 -0.218 0.000) 0.473 5.448 ( -3.936 0.080 0.000) 3.936 5.448 ( 3.936 0.080 0.000) 3.936 5.449 ( -4.051 -0.098 0.000) 4.052 5.449 ( 4.051 -0.098 0.000) 4.052 5.640 ( -1.215 0.157 0.000) 1.225 5.640 ( 1.215 0.157 0.000) 1.225 5.643 ( -1.428 -0.203 0.000) 1.443 5.643 ( 1.428 -0.203 0.000) 1.443 5.913 ( -0.986 1.975 0.000) 2.208 5.913 ( 0.986 1.975 0.000) 2.208 5.944 ( -3.190 -0.842 0.000) 3.299 5.944 ( 3.190 -0.842 0.000) 3.299 5.964 ( -3.164 0.459 0.000) 3.197 5.964 ( 3.164 0.459 0.000) 3.197 5.998 ( -3.422 -4.248 0.000) 5.455 5.998 ( 3.422 -4.248 0.000) 5.455 6.132 ( -12.065 0.262 0.000) 12.067 6.132 ( 12.065 0.262 0.000) 12.067 6.138 ( -11.538 -0.481 0.000) 11.548 6.138 ( 11.538 -0.481 0.000) 11.548 6.383 ( -2.809 9.875 0.000) 10.266 6.383 ( 2.809 9.875 0.000) 10.266 6.543 ( -2.590 -7.935 0.000) 8.347 6.543 ( 2.590 -7.935 0.000) 8.347 6.796 ( -2.272 0.230 0.000) 2.283 6.796 ( 2.272 0.230 0.000) 2.283 6.813 ( -4.635 -1.951 0.000) 5.029 6.813 ( 4.635 -1.951 0.000) 5.029 7.178 ( -5.041 13.075 0.000) 14.013 7.178 ( 5.041 13.075 0.000) 14.013 7.350 ( -10.970 -4.041 0.000) 11.691 7.350 ( 10.970 -4.041 0.000) 11.691 7.441 ( -1.355 0.385 0.000) 1.409 7.441 ( 1.355 0.385 0.000) 1.409 7.505 ( -0.557 -8.599 0.000) 8.617 7.505 ( 0.557 -8.599 0.000) 8.617 8.104 ( -4.975 4.859 0.000) 6.954 8.104 ( 4.975 4.859 0.000) 6.954 8.172 ( -2.946 -2.793 0.000) 4.060 8.172 ( 2.946 -2.793 0.000) 4.060 ======================= Grid point 27 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 0.000 0.000 16.926) 16.926 0.348 ( 0.000 0.000 17.922) 17.922 0.662 ( 0.000 0.000 32.210) 32.210 0.947 ( 0.000 0.000 8.166) 8.166 1.034 ( 0.000 0.000 6.590) 6.590 1.083 ( 0.000 0.000 0.841) 0.841 1.096 ( 0.000 0.000 1.222) 1.222 1.584 ( 0.000 0.000 3.156) 3.156 1.586 ( 0.000 0.000 2.430) 2.430 1.597 ( 0.000 0.000 2.099) 2.099 1.630 ( 0.000 0.000 2.783) 2.783 1.653 ( 0.000 0.000 -0.703) 0.703 1.828 ( 0.000 0.000 3.386) 3.386 1.897 ( 0.000 0.000 -3.093) 3.093 1.898 ( 0.000 0.000 2.712) 2.712 1.950 ( 0.000 0.000 7.960) 7.960 2.054 ( 0.000 0.000 3.567) 3.567 2.073 ( 0.000 0.000 2.424) 2.424 2.078 ( 0.000 0.000 -3.589) 3.589 2.102 ( 0.000 0.000 -4.624) 4.624 2.209 ( 0.000 0.000 2.340) 2.340 2.214 ( 0.000 0.000 4.319) 4.319 2.217 ( 0.000 0.000 1.065) 1.065 2.240 ( 0.000 0.000 8.108) 8.108 2.313 ( 0.000 0.000 0.308) 0.308 2.361 ( 0.000 0.000 -5.700) 5.700 2.369 ( 0.000 0.000 -2.924) 2.924 2.460 ( 0.000 0.000 0.603) 0.603 2.506 ( 0.000 0.000 1.002) 1.002 2.574 ( 0.000 0.000 5.779) 5.779 2.711 ( 0.000 0.000 -1.772) 1.772 2.794 ( 0.000 0.000 -2.467) 2.467 2.799 ( 0.000 0.000 1.371) 1.371 2.807 ( 0.000 0.000 -0.749) 0.749 2.866 ( 0.000 0.000 -0.016) 0.016 2.943 ( 0.000 0.000 -4.414) 4.414 3.075 ( 0.000 0.000 -0.645) 0.645 3.125 ( 0.000 0.000 -2.589) 2.589 3.147 ( 0.000 0.000 4.073) 4.073 3.171 ( 0.000 0.000 -1.625) 1.625 3.172 ( 0.000 0.000 1.825) 1.825 3.184 ( 0.000 0.000 -1.858) 1.858 3.287 ( 0.000 0.000 -2.854) 2.854 3.369 ( 0.000 0.000 -1.512) 1.512 3.382 ( 0.000 0.000 -3.630) 3.630 3.448 ( 0.000 0.000 1.207) 1.207 3.455 ( 0.000 0.000 0.648) 0.648 3.463 ( 0.000 0.000 4.719) 4.719 3.506 ( 0.000 0.000 -1.670) 1.670 3.519 ( 0.000 0.000 0.626) 0.626 3.553 ( 0.000 0.000 0.248) 0.248 3.767 ( 0.000 0.000 -2.387) 2.387 3.898 ( 0.000 0.000 -4.130) 4.130 3.934 ( 0.000 0.000 -5.467) 5.467 3.995 ( 0.000 0.000 -2.555) 2.555 4.007 ( 0.000 0.000 -1.002) 1.002 5.214 ( 0.000 0.000 2.072) 2.072 5.217 ( 0.000 0.000 2.095) 2.095 5.283 ( 0.000 0.000 6.884) 6.884 5.284 ( 0.000 0.000 6.942) 6.942 5.512 ( 0.000 0.000 -0.158) 0.158 5.513 ( 0.000 0.000 0.174) 0.174 5.575 ( 0.000 0.000 -0.030) 0.030 5.576 ( 0.000 0.000 0.535) 0.535 5.619 ( 0.000 0.000 -1.422) 1.422 5.622 ( 0.000 0.000 -1.163) 1.163 5.843 ( 0.000 0.000 14.728) 14.728 5.935 ( 0.000 0.000 -3.043) 3.043 5.980 ( 0.000 0.000 -0.208) 0.208 5.981 ( 0.000 0.000 -0.138) 0.138 6.001 ( 0.000 0.000 -0.147) 0.147 6.003 ( 0.000 0.000 -0.078) 0.078 6.019 ( 0.000 0.000 -0.282) 0.282 6.027 ( 0.000 0.000 4.008) 4.008 6.069 ( 0.000 0.000 4.098) 4.098 6.222 ( 0.000 0.000 7.612) 7.612 6.244 ( 0.000 0.000 -2.508) 2.508 6.620 ( 0.000 0.000 -5.534) 5.534 6.666 ( 0.000 0.000 -1.955) 1.955 6.690 ( 0.000 0.000 -4.382) 4.382 6.717 ( 0.000 0.000 -1.557) 1.557 6.744 ( 0.000 0.000 -2.359) 2.359 6.816 ( 0.000 0.000 1.241) 1.241 6.835 ( 0.000 0.000 2.944) 2.944 6.848 ( 0.000 0.000 2.013) 2.013 6.883 ( 0.000 0.000 6.510) 6.510 7.360 ( 0.000 0.000 -4.021) 4.021 7.396 ( 0.000 0.000 1.452) 1.452 7.442 ( 0.000 0.000 2.254) 2.254 7.892 ( 0.000 0.000 -2.513) 2.513 7.893 ( 0.000 0.000 -4.415) 4.415 8.094 ( 0.000 0.000 -3.418) 3.418 8.118 ( 0.000 0.000 -0.104) 0.104 8.341 ( 0.000 0.000 -1.273) 1.273 8.586 ( 0.000 0.000 -6.084) 6.084 8.953 ( 0.000 0.000 -35.673) 35.673 ======================= Grid point 28 (12/50) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 15.241 0.000 11.327) 18.989 0.564 ( 14.198 0.000 13.852) 19.835 0.898 ( 22.039 0.000 19.339) 29.321 0.983 ( 2.442 0.000 4.726) 5.319 1.054 ( 4.686 0.000 8.906) 10.064 1.092 ( 3.988 0.000 0.714) 4.051 1.157 ( 4.799 0.000 2.407) 5.369 1.577 ( -0.419 0.000 1.567) 1.622 1.639 ( 3.995 0.000 1.605) 4.306 1.639 ( 2.547 0.000 1.940) 3.202 1.679 ( 2.860 0.000 0.145) 2.864 1.714 ( 9.082 0.000 3.705) 9.809 1.829 ( -0.091 0.000 2.506) 2.508 1.903 ( -0.439 0.000 -3.231) 3.260 1.907 ( 1.033 0.000 2.602) 2.800 1.936 ( -1.821 0.000 8.114) 8.316 2.058 ( 1.302 0.000 1.003) 1.644 2.063 ( -1.069 0.000 -3.073) 3.254 2.125 ( 1.553 0.000 2.520) 2.960 2.134 ( 1.747 0.000 1.527) 2.321 2.177 ( 3.896 0.000 -0.766) 3.971 2.180 ( -2.068 0.000 2.684) 3.389 2.242 ( -2.943 0.000 -3.069) 4.252 2.249 ( 4.096 0.000 2.880) 5.007 2.333 ( 2.471 0.000 2.720) 3.675 2.386 ( 2.797 0.000 5.610) 6.269 2.408 ( 3.235 0.000 -4.315) 5.393 2.470 ( 0.245 0.000 -0.468) 0.528 2.511 ( -0.461 0.000 0.266) 0.532 2.579 ( 1.533 0.000 4.157) 4.431 2.651 ( -5.183 0.000 -1.645) 5.437 2.747 ( 0.852 0.000 -1.069) 1.367 2.784 ( -1.329 0.000 -1.598) 2.078 2.874 ( -0.184 0.000 1.521) 1.532 2.906 ( 5.334 0.000 -0.515) 5.359 2.959 ( 1.386 0.000 -1.771) 2.248 2.987 ( -3.555 0.000 -0.778) 3.639 3.073 ( -4.585 0.000 1.690) 4.887 3.094 ( -0.160 0.000 -1.091) 1.103 3.157 ( -0.382 0.000 -4.585) 4.601 3.169 ( -0.737 0.000 -1.969) 2.102 3.287 ( -0.250 0.000 -2.839) 2.850 3.309 ( -0.499 0.000 -4.682) 4.709 3.369 ( -0.567 0.000 -2.486) 2.550 3.379 ( -4.696 0.000 -0.199) 4.701 3.400 ( 1.836 0.000 -0.948) 2.066 3.460 ( -0.193 0.000 0.231) 0.300 3.486 ( -0.069 0.000 1.506) 1.508 3.498 ( 0.369 0.000 1.327) 1.377 3.531 ( 1.379 0.000 4.317) 4.532 3.579 ( 2.418 0.000 0.639) 2.501 3.735 ( -2.217 0.000 -0.395) 2.252 3.882 ( -1.718 0.000 -3.312) 3.731 3.913 ( -2.159 0.000 -4.722) 5.192 3.947 ( -4.593 0.000 -1.968) 4.997 3.976 ( -3.146 0.000 -0.455) 3.178 5.287 ( 6.809 0.000 2.437) 7.232 5.290 ( 6.617 0.000 2.695) 7.144 5.305 ( 2.592 0.000 6.426) 6.929 5.306 ( 2.977 0.000 6.346) 7.009 5.537 ( 2.146 0.000 -0.332) 2.172 5.546 ( 2.625 0.000 -0.259) 2.638 5.577 ( 0.147 0.000 0.956) 0.967 5.582 ( 0.978 0.000 0.816) 1.274 5.660 ( 1.351 0.000 1.749) 2.210 5.676 ( 2.269 0.000 2.112) 3.100 5.903 ( -1.678 0.000 -0.922) 1.914 5.928 ( 4.637 0.000 1.476) 4.866 5.956 ( -1.284 0.000 -0.226) 1.304 5.988 ( -1.373 0.000 -0.093) 1.376 6.004 ( 2.623 0.000 1.364) 2.956 6.007 ( -0.074 0.000 0.236) 0.248 6.041 ( 0.292 0.000 -0.178) 0.342 6.044 ( 3.994 0.000 5.482) 6.783 6.102 ( 4.412 0.000 6.028) 7.470 6.264 ( 2.172 0.000 2.350) 3.200 6.312 ( 6.284 0.000 -2.840) 6.895 6.553 ( -4.795 0.000 -4.372) 6.489 6.627 ( -2.215 0.000 4.001) 4.573 6.688 ( 0.537 0.000 -2.089) 2.157 6.725 ( -0.021 0.000 -3.562) 3.562 6.757 ( -2.033 0.000 -1.315) 2.421 6.802 ( -0.544 0.000 0.692) 0.880 6.825 ( 0.529 0.000 0.977) 1.111 6.861 ( 1.117 0.000 1.531) 1.895 6.881 ( 1.413 0.000 4.766) 4.971 7.363 ( -1.371 0.000 -2.059) 2.474 7.378 ( -0.609 0.000 -0.914) 1.098 7.419 ( -0.850 0.000 -0.193) 0.871 7.845 ( -4.772 0.000 -2.645) 5.456 7.864 ( -2.787 0.000 -4.489) 5.284 8.076 ( -2.741 0.000 -1.044) 2.933 8.102 ( -0.451 0.000 -2.234) 2.279 8.322 ( -1.823 0.000 -1.464) 2.338 8.527 ( -5.757 0.000 -5.603) 8.034 8.617 ( -29.831 0.000 -27.445) 40.535 ======================= Grid point 29 (13/50) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 13.918 0.000 12.555) 18.745 0.857 ( 16.806 0.000 6.520) 18.026 1.074 ( 7.453 0.000 3.001) 8.035 1.191 ( 8.625 0.000 0.757) 8.658 1.216 ( 10.595 0.000 7.980) 13.264 1.284 ( 9.008 0.000 3.516) 9.670 1.423 ( 23.168 0.000 5.591) 23.833 1.560 ( -1.660 0.000 1.504) 2.240 1.699 ( 3.453 0.000 1.808) 3.897 1.706 ( 2.447 0.000 1.705) 2.982 1.795 ( 7.842 0.000 2.869) 8.351 1.811 ( -1.692 0.000 1.799) 2.470 1.846 ( -4.327 0.000 0.915) 4.423 1.889 ( -1.518 0.000 5.447) 5.654 1.893 ( 6.320 0.000 2.592) 6.831 1.940 ( 2.187 0.000 2.241) 3.132 2.031 ( -1.731 0.000 0.904) 1.953 2.115 ( 2.303 0.000 -1.445) 2.718 2.136 ( 2.292 0.000 -0.902) 2.463 2.155 ( 2.673 0.000 1.337) 2.989 2.204 ( 3.207 0.000 0.194) 3.213 2.213 ( 0.272 0.000 -3.354) 3.365 2.270 ( -4.237 0.000 2.306) 4.824 2.346 ( 9.551 0.000 -2.327) 9.831 2.376 ( 7.572 0.000 4.145) 8.633 2.444 ( -2.105 0.000 0.464) 2.155 2.449 ( 0.107 0.000 -4.815) 4.817 2.502 ( 1.218 0.000 -0.484) 1.311 2.541 ( 8.933 0.000 7.561) 11.703 2.581 ( -1.585 0.000 -0.253) 1.605 2.612 ( 0.151 0.000 1.061) 1.071 2.767 ( 0.126 0.000 -3.224) 3.226 2.777 ( 1.797 0.000 -2.027) 2.709 2.869 ( 0.439 0.000 2.112) 2.157 2.937 ( -6.436 0.000 1.587) 6.629 2.955 ( -0.225 0.000 -2.728) 2.737 2.966 ( 0.688 0.000 -4.945) 4.993 3.026 ( -0.116 0.000 0.069) 0.135 3.104 ( 0.718 0.000 -3.934) 3.999 3.130 ( 0.616 0.000 -3.939) 3.987 3.137 ( -2.671 0.000 -3.100) 4.092 3.227 ( -5.250 0.000 -1.086) 5.361 3.253 ( -4.290 0.000 0.092) 4.291 3.303 ( -1.702 0.000 -6.613) 6.829 3.371 ( -0.409 0.000 -3.374) 3.399 3.422 ( -2.896 0.000 -0.576) 2.953 3.424 ( -0.547 0.000 0.225) 0.591 3.477 ( -1.070 0.000 1.591) 1.917 3.522 ( 1.634 0.000 4.217) 4.523 3.570 ( 2.511 0.000 6.499) 6.967 3.619 ( 1.463 0.000 2.064) 2.530 3.708 ( -0.388 0.000 1.372) 1.426 3.826 ( -4.178 0.000 -1.314) 4.380 3.835 ( -4.922 0.000 0.472) 4.945 3.860 ( -3.749 0.000 -2.613) 4.570 3.886 ( -5.681 0.000 0.990) 5.766 5.359 ( 3.560 0.000 6.728) 7.612 5.361 ( 3.664 0.000 7.045) 7.940 5.489 ( 12.079 0.000 1.704) 12.199 5.498 ( 12.820 0.000 2.123) 12.994 5.566 ( 0.965 0.000 0.513) 1.093 5.584 ( 1.449 0.000 -0.121) 1.454 5.605 ( 2.371 0.000 1.005) 2.576 5.627 ( 2.836 0.000 0.460) 2.873 5.652 ( -1.717 0.000 5.957) 6.200 5.685 ( -0.884 0.000 6.265) 6.327 5.888 ( 0.109 0.000 -0.912) 0.918 5.935 ( -0.842 0.000 0.767) 1.139 5.954 ( -1.478 0.000 0.264) 1.501 5.963 ( 0.923 0.000 -0.276) 0.964 5.998 ( -0.587 0.000 -0.561) 0.812 6.014 ( -0.085 0.000 1.502) 1.505 6.042 ( 0.143 0.000 0.764) 0.777 6.126 ( 3.036 0.000 -0.486) 3.075 6.268 ( -1.762 0.000 3.350) 3.785 6.323 ( 12.919 0.000 3.106) 13.288 6.439 ( 5.855 0.000 -3.287) 6.714 6.456 ( -4.056 0.000 -3.109) 5.110 6.620 ( -6.554 0.000 0.278) 6.560 6.636 ( -7.987 0.000 1.568) 8.139 6.659 ( 1.365 0.000 1.569) 2.080 6.705 ( -0.152 0.000 -1.464) 1.472 6.812 ( 0.692 0.000 0.393) 0.796 6.869 ( 3.206 0.000 0.097) 3.207 6.900 ( 3.388 0.000 -0.272) 3.399 6.978 ( 7.528 0.000 -0.727) 7.563 7.259 ( -7.990 0.000 0.964) 8.047 7.384 ( 1.337 0.000 -3.372) 3.628 7.446 ( 2.004 0.000 -4.485) 4.912 7.713 ( -8.283 0.000 -3.027) 8.819 7.787 ( -5.046 0.000 -5.047) 7.137 7.991 ( -29.686 0.000 -14.390) 32.989 8.000 ( -4.143 0.000 0.229) 4.149 8.105 ( 0.691 0.000 -2.888) 2.969 8.275 ( -2.872 0.000 -1.883) 3.435 8.378 ( -8.817 0.000 -4.442) 9.873 ======================= Grid point 30 (14/50) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 13.590 0.000 9.490) 16.575 1.166 ( 13.903 0.000 4.004) 14.468 1.258 ( 10.800 0.000 2.234) 11.029 1.357 ( 8.205 0.000 1.164) 8.287 1.438 ( 10.983 0.000 6.621) 12.824 1.483 ( 7.690 0.000 3.235) 8.343 1.502 ( -4.319 0.000 2.004) 4.761 1.588 ( -3.577 0.000 2.739) 4.505 1.690 ( -5.587 0.000 1.785) 5.865 1.714 ( -3.445 0.000 1.417) 3.725 1.826 ( 2.068 0.000 1.923) 2.824 1.855 ( 1.573 0.000 4.232) 4.515 1.863 ( -4.071 0.000 4.224) 5.866 1.904 ( 7.325 0.000 1.282) 7.437 1.972 ( 0.322 0.000 1.424) 1.460 2.010 ( 5.075 0.000 0.052) 5.075 2.096 ( 3.677 0.000 3.298) 4.940 2.097 ( 5.697 0.000 1.044) 5.792 2.187 ( 1.471 0.000 -0.783) 1.666 2.203 ( 0.168 0.000 1.767) 1.775 2.219 ( 2.060 0.000 2.011) 2.879 2.287 ( 4.791 0.000 -2.800) 5.550 2.302 ( 6.322 0.000 -2.564) 6.822 2.418 ( -0.440 0.000 -0.867) 0.972 2.431 ( -1.231 0.000 -0.689) 1.411 2.491 ( 3.793 0.000 -4.135) 5.611 2.517 ( 6.991 0.000 -3.039) 7.623 2.553 ( -5.374 0.000 0.509) 5.398 2.556 ( 3.410 0.000 -1.365) 3.673 2.623 ( 5.950 0.000 3.302) 6.805 2.651 ( 0.729 0.000 2.164) 2.283 2.778 ( -4.753 0.000 1.803) 5.083 2.811 ( -3.736 0.000 -6.866) 7.816 2.829 ( 6.285 0.000 -3.150) 7.030 2.907 ( -5.981 0.000 -1.536) 6.175 2.907 ( 3.280 0.000 0.935) 3.411 2.966 ( 1.004 0.000 -3.629) 3.765 3.004 ( 0.846 0.000 -5.304) 5.371 3.064 ( -3.877 0.000 -2.431) 4.576 3.114 ( 0.065 0.000 -4.598) 4.599 3.149 ( -4.871 0.000 -4.558) 6.671 3.163 ( -0.592 0.000 1.058) 1.212 3.220 ( 5.100 0.000 2.047) 5.496 3.288 ( -0.299 0.000 -4.358) 4.368 3.304 ( -5.721 0.000 -0.475) 5.741 3.366 ( -3.865 0.000 -0.325) 3.879 3.374 ( -4.676 0.000 -0.130) 4.678 3.412 ( -4.252 0.000 0.945) 4.356 3.566 ( 3.022 0.000 3.660) 4.747 3.627 ( 3.261 0.000 5.897) 6.739 3.644 ( 1.271 0.000 2.940) 3.203 3.721 ( 1.414 0.000 2.490) 2.863 3.722 ( -5.577 0.000 1.047) 5.675 3.777 ( -5.220 0.000 2.232) 5.678 3.777 ( -2.355 0.000 2.059) 3.128 3.784 ( -2.765 0.000 1.738) 3.266 5.438 ( 4.393 0.000 6.933) 8.208 5.441 ( 4.364 0.000 7.306) 8.511 5.580 ( -0.263 0.000 3.772) 3.781 5.602 ( -3.295 0.000 7.249) 7.963 5.609 ( 1.643 0.000 -0.167) 1.652 5.623 ( 0.141 0.000 2.286) 2.290 5.651 ( -0.466 0.000 1.785) 1.844 5.659 ( 0.765 0.000 0.593) 0.968 5.772 ( 12.152 0.000 0.979) 12.192 5.772 ( 14.114 0.000 1.885) 14.239 5.895 ( 0.101 0.000 -0.081) 0.130 5.918 ( 0.140 0.000 0.469) 0.490 5.952 ( 0.644 0.000 -0.569) 0.859 5.977 ( 0.299 0.000 0.390) 0.492 5.992 ( 0.512 0.000 -1.038) 1.157 6.021 ( 1.291 0.000 1.279) 1.817 6.060 ( 2.062 0.000 2.622) 3.336 6.187 ( 3.359 0.000 -0.606) 3.413 6.209 ( -3.768 0.000 4.228) 5.663 6.324 ( -6.380 0.000 -2.654) 6.910 6.411 ( -12.472 0.000 1.555) 12.568 6.429 ( -10.294 0.000 2.299) 10.547 6.534 ( 3.826 0.000 -2.576) 4.612 6.617 ( 11.758 0.000 0.497) 11.768 6.671 ( -2.753 0.000 -0.794) 2.865 6.741 ( 3.962 0.000 -0.319) 3.975 6.821 ( -0.114 0.000 0.799) 0.807 6.943 ( 4.512 0.000 0.206) 4.517 6.991 ( 4.802 0.000 -1.482) 5.026 7.070 ( -10.312 0.000 0.274) 10.316 7.151 ( 9.053 0.000 -2.365) 9.357 7.423 ( 1.007 0.000 -5.019) 5.119 7.448 ( -2.805 0.000 -4.979) 5.715 7.536 ( -9.285 0.000 -3.579) 9.951 7.549 ( -12.155 0.000 -6.875) 13.965 7.677 ( -6.249 0.000 -5.330) 8.213 7.954 ( 0.583 0.000 0.097) 0.591 8.128 ( 1.627 0.000 -2.726) 3.175 8.188 ( -8.106 0.000 -2.866) 8.597 8.227 ( -3.870 0.000 -2.440) 4.575 ======================= Grid point 31 (15/50) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -11.183 0.000 6.540) 12.955 1.358 ( 11.183 0.000 6.540) 12.955 1.378 ( -7.874 0.000 2.134) 8.158 1.378 ( 7.874 0.000 2.134) 8.158 1.482 ( -9.811 0.000 2.842) 10.214 1.482 ( 9.811 0.000 2.842) 10.214 1.525 ( -6.719 0.000 2.153) 7.056 1.525 ( 6.719 0.000 2.153) 7.056 1.686 ( -8.836 0.000 5.301) 10.304 1.686 ( 8.836 0.000 5.301) 10.304 1.790 ( -8.549 0.000 1.237) 8.638 1.790 ( 8.549 0.000 1.237) 8.638 1.937 ( -3.941 0.000 1.490) 4.213 1.937 ( 3.941 0.000 1.490) 4.213 1.972 ( -2.406 0.000 1.441) 2.804 1.972 ( 2.406 0.000 1.441) 2.804 2.180 ( -2.349 0.000 -0.159) 2.354 2.180 ( 2.349 0.000 -0.159) 2.354 2.205 ( -1.515 0.000 2.643) 3.046 2.205 ( 1.515 0.000 2.643) 3.046 2.340 ( -5.459 0.000 -1.686) 5.713 2.340 ( 5.459 0.000 -1.686) 5.713 2.395 ( -2.750 0.000 -0.777) 2.858 2.395 ( 2.750 0.000 -0.777) 2.858 2.423 ( -4.773 0.000 0.255) 4.779 2.423 ( 4.773 0.000 0.255) 4.779 2.584 ( -4.171 0.000 -4.142) 5.878 2.584 ( 4.171 0.000 -4.142) 5.878 2.619 ( -3.340 0.000 -1.780) 3.785 2.619 ( 3.340 0.000 -1.780) 3.785 2.690 ( -2.131 0.000 -2.011) 2.930 2.690 ( 2.131 0.000 -2.011) 2.930 2.802 ( -4.732 0.000 -1.173) 4.876 2.802 ( 4.732 0.000 -1.173) 4.876 2.939 ( -2.601 0.000 -3.038) 3.999 2.939 ( 2.601 0.000 -3.038) 3.999 2.993 ( -2.044 0.000 -3.954) 4.451 2.993 ( 2.044 0.000 -3.954) 4.451 3.056 ( -4.318 0.000 -3.457) 5.531 3.056 ( 4.318 0.000 -3.457) 5.531 3.145 ( -4.060 0.000 1.353) 4.280 3.145 ( 4.060 0.000 1.353) 4.280 3.264 ( -4.831 0.000 0.688) 4.880 3.264 ( 4.831 0.000 0.688) 4.880 3.281 ( -1.904 0.000 -3.428) 3.921 3.281 ( 1.904 0.000 -3.428) 3.921 3.338 ( -3.522 0.000 2.101) 4.101 3.338 ( 3.522 0.000 2.101) 4.101 3.634 ( -3.588 0.000 2.210) 4.214 3.634 ( 3.588 0.000 2.210) 4.214 3.686 ( -3.493 0.000 3.214) 4.747 3.686 ( 3.493 0.000 3.214) 4.747 3.696 ( -3.646 0.000 3.576) 5.107 3.696 ( 3.646 0.000 3.576) 5.107 3.760 ( -1.282 0.000 3.522) 3.748 3.760 ( 1.282 0.000 3.522) 3.748 5.525 ( -4.217 0.000 7.393) 8.511 5.525 ( 4.217 0.000 7.393) 8.511 5.527 ( -4.209 0.000 7.483) 8.585 5.527 ( 4.209 0.000 7.483) 8.585 5.637 ( -1.075 0.000 -0.141) 1.084 5.637 ( 1.075 0.000 -0.141) 1.084 5.647 ( -1.491 0.000 0.249) 1.512 5.647 ( 1.491 0.000 0.249) 1.512 5.886 ( -0.972 0.000 -0.837) 1.282 5.886 ( 0.972 0.000 -0.837) 1.282 5.953 ( -0.849 0.000 -0.527) 0.999 5.953 ( 0.849 0.000 -0.527) 0.999 5.960 ( -3.117 0.000 1.047) 3.288 5.960 ( 3.117 0.000 1.047) 3.288 6.093 ( -4.724 0.000 2.946) 5.567 6.093 ( 4.724 0.000 2.946) 5.567 6.133 ( -11.124 0.000 0.479) 11.134 6.133 ( 11.124 0.000 0.479) 11.134 6.172 ( -7.161 0.000 2.613) 7.623 6.172 ( 7.161 0.000 2.613) 7.623 6.272 ( -5.134 0.000 0.111) 5.135 6.272 ( 5.134 0.000 0.111) 5.135 6.604 ( -3.589 0.000 -1.278) 3.810 6.604 ( 3.589 0.000 -1.278) 3.810 6.801 ( -1.977 0.000 0.396) 2.016 6.801 ( 1.977 0.000 0.396) 2.016 6.849 ( -11.659 0.000 -0.068) 11.660 6.849 ( 11.659 0.000 -0.068) 11.660 7.024 ( -2.412 0.000 -0.695) 2.510 7.024 ( 2.412 0.000 -0.695) 2.510 7.331 ( -8.352 0.000 -3.820) 9.184 7.331 ( 8.352 0.000 -3.820) 9.184 7.395 ( -3.134 0.000 -4.630) 5.591 7.395 ( 3.134 0.000 -4.630) 5.591 7.557 ( -5.539 0.000 -5.373) 7.717 7.557 ( 5.539 0.000 -5.373) 7.717 8.031 ( -6.654 0.000 -1.505) 6.822 8.031 ( 6.654 0.000 -1.505) 6.822 8.170 ( -2.464 0.000 -2.502) 3.511 8.170 ( 2.464 0.000 -2.502) 3.511 ======================= Grid point 36 (16/50) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 13.244 12.291) 18.069 0.490 ( 0.000 14.976 11.238) 18.724 0.742 ( 0.000 -15.015 8.183) 17.100 0.779 ( 0.000 -17.001 6.703) 18.275 0.862 ( 0.000 20.722 23.233) 31.132 1.246 ( 0.000 -5.025 7.693) 9.189 1.294 ( 0.000 -7.698 6.210) 9.890 1.314 ( 0.000 11.912 0.978) 11.952 1.491 ( 0.000 -8.075 3.484) 8.794 1.534 ( 0.000 -8.391 1.488) 8.522 1.654 ( 0.000 3.483 1.446) 3.771 1.688 ( 0.000 1.143 0.458) 1.232 1.809 ( 0.000 0.500 0.635) 0.808 1.876 ( 0.000 -4.883 -0.416) 4.901 1.993 ( 0.000 4.621 1.608) 4.892 2.005 ( 0.000 3.687 6.831) 7.762 2.021 ( 0.000 1.432 -2.164) 2.595 2.078 ( 0.000 -1.632 -0.553) 1.723 2.112 ( 0.000 -2.440 -1.372) 2.799 2.151 ( 0.000 2.690 -2.948) 3.991 2.155 ( 0.000 -2.006 6.016) 6.342 2.218 ( 0.000 -4.851 -1.860) 5.195 2.243 ( 0.000 2.997 2.051) 3.632 2.267 ( 0.000 0.480 1.415) 1.495 2.306 ( 0.000 11.214 4.844) 12.216 2.403 ( 0.000 3.531 -2.601) 4.385 2.430 ( 0.000 1.880 0.147) 1.885 2.485 ( 0.000 -3.881 -1.519) 4.168 2.518 ( 0.000 6.432 -1.068) 6.521 2.560 ( 0.000 -1.226 2.705) 2.970 2.644 ( 0.000 -5.458 0.707) 5.503 2.679 ( 0.000 -7.687 0.999) 7.751 2.798 ( 0.000 2.516 -3.390) 4.222 2.848 ( 0.000 -2.045 -1.300) 2.424 2.955 ( 0.000 6.082 -0.780) 6.131 2.971 ( 0.000 4.035 -3.006) 5.032 3.048 ( 0.000 -2.746 -1.060) 2.943 3.059 ( 0.000 -6.079 0.128) 6.081 3.114 ( 0.000 -0.657 0.064) 0.660 3.130 ( 0.000 -2.073 3.675) 4.219 3.177 ( 0.000 0.518 1.874) 1.944 3.184 ( 0.000 0.129 0.776) 0.786 3.338 ( 0.000 1.860 -3.611) 4.062 3.357 ( 0.000 -0.837 -2.065) 2.228 3.388 ( 0.000 0.593 -3.672) 3.720 3.418 ( 0.000 -3.381 -1.757) 3.810 3.452 ( 0.000 -0.072 2.129) 2.130 3.454 ( 0.000 -0.189 1.159) 1.174 3.521 ( 0.000 0.735 1.493) 1.664 3.523 ( 0.000 0.314 1.104) 1.148 3.621 ( 0.000 7.214 -0.900) 7.270 3.728 ( 0.000 -4.591 -2.050) 5.028 3.910 ( 0.000 1.184 -4.424) 4.580 3.928 ( 0.000 -0.795 -5.140) 5.201 3.996 ( 0.000 0.176 -2.400) 2.406 4.002 ( 0.000 -0.451 -1.580) 1.643 5.215 ( 0.000 0.076 2.079) 2.081 5.216 ( 0.000 -0.076 2.090) 2.092 5.283 ( 0.000 0.020 6.853) 6.853 5.284 ( 0.000 -0.016 6.900) 6.900 5.512 ( 0.000 0.002 -0.083) 0.083 5.512 ( 0.000 -0.038 0.082) 0.090 5.574 ( 0.000 -0.023 0.173) 0.174 5.575 ( 0.000 -0.081 0.425) 0.433 5.620 ( 0.000 0.087 -1.364) 1.367 5.621 ( 0.000 -0.029 -1.235) 1.236 5.858 ( 0.000 1.785 13.482) 13.600 5.903 ( 0.000 -3.251 5.226) 6.154 5.979 ( 0.000 -0.069 -0.246) 0.255 5.979 ( 0.000 -0.070 -0.245) 0.255 6.001 ( 0.000 0.052 -0.092) 0.105 6.002 ( 0.000 -0.068 -0.095) 0.117 6.018 ( 0.000 0.247 0.127) 0.278 6.028 ( 0.000 -0.381 2.761) 2.787 6.062 ( 0.000 0.473 5.483) 5.503 6.116 ( 0.000 -6.706 13.854) 15.392 6.279 ( 0.000 3.557 0.911) 3.671 6.360 ( 0.000 -7.167 7.005) 10.021 6.681 ( 0.000 0.322 -2.903) 2.921 6.687 ( 0.000 -0.328 -3.854) 3.868 6.743 ( 0.000 0.066 -3.830) 3.831 6.743 ( 0.000 -0.070 -2.854) 2.855 6.826 ( 0.000 0.328 2.389) 2.412 6.831 ( 0.000 -0.332 2.840) 2.859 6.849 ( 0.000 0.207 2.174) 2.184 6.858 ( 0.000 -0.970 3.046) 3.197 7.415 ( 0.000 4.971 -2.320) 5.486 7.459 ( 0.000 0.494 1.072) 1.180 7.840 ( 0.000 -3.438 -3.472) 4.886 7.842 ( 0.000 -2.757 -4.146) 4.979 8.066 ( 0.000 30.114 -25.348) 39.362 8.123 ( 0.000 1.915 -2.417) 3.084 8.132 ( 0.000 0.776 -1.133) 1.373 8.305 ( 0.000 -5.014 -5.184) 7.212 8.689 ( 0.000 12.171 -23.445) 26.415 8.886 ( 0.000 -8.192 -36.672) 37.575 ======================= Grid point 37 (17/50) ======================= q-point: ( 0.12 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 11.880 6.691 10.063) 16.946 0.657 ( 10.543 8.916 12.791) 18.822 0.760 ( 4.625 -14.103 6.389) 16.159 0.861 ( 7.238 -13.304 9.715) 17.994 1.088 ( 19.442 18.190 13.978) 30.071 1.296 ( 3.199 12.876 1.340) 13.335 1.328 ( 3.725 9.250 1.966) 10.164 1.442 ( 12.885 -18.096 7.902) 23.578 1.514 ( 2.272 -7.203 3.301) 8.243 1.565 ( 4.096 -9.693 1.862) 10.687 1.662 ( 0.697 3.216 1.581) 3.651 1.712 ( 2.284 0.463 0.687) 2.430 1.799 ( -1.039 0.322 0.816) 1.360 1.879 ( -0.001 -5.331 -0.189) 5.334 1.947 ( -3.671 2.841 4.344) 6.358 1.993 ( -1.550 0.908 1.251) 2.189 2.027 ( 1.062 -0.542 2.231) 2.530 2.101 ( 1.580 -2.855 0.007) 3.263 2.127 ( 2.693 4.637 -1.081) 5.470 2.132 ( -0.133 3.549 -1.762) 3.964 2.181 ( -3.652 0.967 1.049) 3.921 2.201 ( -0.272 -1.776 1.076) 2.094 2.265 ( 1.546 0.264 -0.602) 1.680 2.271 ( 5.773 0.710 2.998) 6.544 2.364 ( 0.667 1.834 -2.259) 2.985 2.398 ( -0.200 3.588 1.633) 3.947 2.434 ( 4.345 3.123 2.522) 5.916 2.496 ( -0.144 -1.137 1.271) 1.712 2.521 ( 0.277 3.596 -1.352) 3.852 2.574 ( 0.798 -1.273 0.568) 1.606 2.628 ( -2.134 -1.507 0.524) 2.665 2.666 ( 1.722 -5.267 0.193) 5.545 2.810 ( -0.378 1.917 -0.960) 2.177 2.864 ( 1.073 -3.982 0.710) 4.185 2.927 ( -0.633 5.568 -1.633) 5.837 3.000 ( 0.922 2.621 -1.626) 3.220 3.031 ( -0.365 0.970 -1.443) 1.777 3.047 ( -0.570 -1.839 -2.227) 2.944 3.068 ( -2.102 -1.109 0.780) 2.502 3.115 ( -1.753 -3.165 -1.041) 3.765 3.163 ( 0.265 -0.554 -0.703) 0.933 3.205 ( -1.934 -3.972 -1.006) 4.530 3.350 ( -0.719 1.072 -3.008) 3.273 3.369 ( -0.526 -0.576 -2.473) 2.593 3.374 ( -2.036 0.189 -2.055) 2.899 3.393 ( 0.405 -0.968 -2.659) 2.859 3.452 ( -0.231 0.345 0.422) 0.592 3.468 ( 0.282 -1.464 2.356) 2.788 3.518 ( 0.586 2.098 2.146) 3.058 3.542 ( 1.994 -0.498 3.617) 4.160 3.626 ( 0.261 5.025 0.339) 5.043 3.705 ( -1.601 -3.546 -0.154) 3.894 3.891 ( -1.969 0.875 -3.566) 4.166 3.906 ( -2.236 -0.786 -4.247) 4.863 3.953 ( -4.120 0.723 -1.802) 4.555 3.968 ( -3.415 -0.864 -0.966) 3.653 5.288 ( 6.757 0.095 2.510) 7.209 5.290 ( 6.663 -0.082 2.636) 7.166 5.306 ( 2.694 0.029 6.367) 6.914 5.306 ( 2.869 -0.026 6.333) 6.953 5.538 ( 2.262 0.189 -0.320) 2.292 5.543 ( 2.515 -0.289 -0.292) 2.548 5.577 ( 0.343 0.097 0.965) 1.028 5.580 ( 0.758 -0.184 0.865) 1.165 5.664 ( 1.566 0.433 1.911) 2.508 5.672 ( 2.011 -0.412 2.090) 2.930 5.905 ( -0.544 0.357 -0.558) 0.857 5.916 ( 1.968 -0.890 0.200) 2.169 5.968 ( -0.658 1.063 0.909) 1.546 5.985 ( -0.762 -0.621 1.298) 1.628 6.000 ( 0.288 -0.108 -0.652) 0.721 6.004 ( 0.320 -0.298 -0.311) 0.537 6.048 ( 1.504 0.767 0.055) 1.689 6.054 ( 3.382 0.506 2.323) 4.134 6.115 ( 7.608 2.703 9.209) 12.247 6.211 ( 9.605 -7.163 6.233) 13.506 6.316 ( 3.262 1.599 0.226) 3.639 6.371 ( 1.625 -6.308 5.291) 8.393 6.682 ( -0.650 0.877 -2.895) 3.093 6.688 ( 0.231 -0.061 -2.517) 2.528 6.741 ( -1.726 1.029 -2.335) 3.081 6.753 ( -1.857 -0.461 -1.612) 2.502 6.798 ( -0.678 -0.030 1.230) 1.405 6.808 ( -0.015 -1.082 1.392) 1.763 6.858 ( 1.057 0.122 2.024) 2.287 6.867 ( 1.150 -0.827 2.608) 2.968 7.413 ( -1.014 4.429 -1.491) 4.782 7.444 ( -0.785 1.384 -0.350) 1.629 7.788 ( -7.691 6.922 -7.372) 12.705 7.804 ( -4.308 -1.616 -4.208) 6.235 7.842 ( -13.400 20.815 -10.967) 27.076 8.104 ( -2.152 1.885 -1.611) 3.283 8.114 ( -1.219 0.632 -2.038) 2.458 8.222 ( -10.550 -13.178 -9.131) 19.193 8.541 ( -9.522 1.732 -9.011) 13.224 8.584 ( -22.009 -3.075 -20.331) 30.120 ======================= Grid point 38 (18/50) ======================= q-point: ( 0.25 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 16.158 1.655 6.764) 17.594 0.894 ( 13.496 6.159 10.511) 18.182 0.942 ( 12.594 -7.791 4.906) 15.600 1.043 ( 10.865 -10.436 8.333) 17.216 1.377 ( 7.216 12.256 0.744) 14.242 1.432 ( 7.755 9.288 3.258) 12.531 1.512 ( 14.877 6.223 2.146) 16.268 1.562 ( 2.200 -1.692 2.575) 3.786 1.659 ( 8.892 -3.998 3.571) 10.383 1.677 ( 4.207 -2.796 2.689) 5.722 1.733 ( 2.141 -6.684 1.790) 7.244 1.756 ( 2.902 -5.549 2.100) 6.605 1.796 ( 3.921 1.893 1.446) 4.588 1.861 ( -1.882 -1.318 3.276) 4.001 1.880 ( 1.013 -0.708 3.811) 4.007 1.974 ( 0.042 -6.274 1.267) 6.400 2.036 ( -3.279 2.751 1.379) 4.497 2.090 ( 0.708 2.697 1.944) 3.399 2.125 ( 0.429 1.073 1.167) 1.642 2.171 ( 0.494 2.854 -0.937) 3.045 2.205 ( 0.837 -1.882 -0.329) 2.086 2.236 ( 6.581 -5.715 0.053) 8.717 2.286 ( 2.477 4.729 -0.909) 5.415 2.350 ( 1.474 2.482 -0.003) 2.887 2.415 ( 5.558 1.865 0.124) 5.864 2.446 ( 2.872 0.313 -1.902) 3.459 2.466 ( -0.159 1.989 -0.951) 2.210 2.509 ( 1.608 -2.627 -1.616) 3.478 2.525 ( 0.108 1.642 0.354) 1.684 2.581 ( -0.103 -3.867 0.785) 3.947 2.651 ( 4.743 6.003 4.694) 8.976 2.719 ( 2.908 -2.722 -0.684) 4.042 2.791 ( -0.855 1.073 -2.043) 2.461 2.845 ( -2.807 -4.592 1.194) 5.513 2.935 ( 0.251 4.884 -0.070) 4.891 2.988 ( -1.843 2.104 -2.769) 3.936 3.017 ( -0.817 2.578 -1.197) 2.958 3.033 ( -2.151 -0.880 -3.172) 3.932 3.073 ( -0.712 -4.005 -1.205) 4.242 3.083 ( 0.873 -4.074 -2.328) 4.773 3.139 ( -2.475 0.793 -1.710) 3.111 3.170 ( -0.182 -0.929 -5.687) 5.766 3.283 ( -4.428 0.947 -1.517) 4.776 3.307 ( -1.785 -1.028 -3.961) 4.464 3.375 ( -2.124 0.888 -2.368) 3.303 3.401 ( -2.008 -1.863 -0.697) 2.826 3.438 ( -0.286 1.021 0.201) 1.079 3.458 ( -0.562 -1.565 1.240) 2.075 3.543 ( 1.397 2.970 4.515) 5.581 3.586 ( 1.978 -1.159 5.097) 5.589 3.634 ( 0.770 2.980 2.282) 3.831 3.687 ( -0.000 -2.481 1.888) 3.118 3.830 ( -4.414 0.409 -1.374) 4.641 3.836 ( -4.831 -0.144 -0.569) 4.867 3.863 ( -4.169 0.533 -1.230) 4.379 3.877 ( -5.274 -0.928 0.488) 5.377 5.359 ( 3.578 0.054 6.776) 7.663 5.360 ( 3.625 -0.079 6.935) 7.826 5.491 ( 12.198 0.223 1.791) 12.331 5.495 ( 12.555 -0.263 2.001) 12.716 5.570 ( 1.135 0.459 0.359) 1.276 5.579 ( 1.377 -0.495 0.042) 1.464 5.609 ( 2.314 0.424 1.068) 2.583 5.618 ( 2.322 -0.688 1.027) 2.631 5.663 ( -1.052 0.934 5.695) 5.866 5.678 ( -0.843 -0.749 6.067) 6.171 5.895 ( -0.179 0.809 -1.197) 1.456 5.916 ( -0.752 -1.608 -1.002) 2.039 5.955 ( -0.652 0.561 1.215) 1.489 5.968 ( -0.230 -0.511 1.253) 1.373 5.996 ( -0.226 0.355 -0.783) 0.889 6.007 ( 0.092 -0.667 0.615) 0.912 6.055 ( -0.240 1.489 1.473) 2.109 6.091 ( 0.610 -2.743 1.363) 3.123 6.323 ( 2.362 4.974 0.589) 5.538 6.365 ( 11.582 3.855 1.822) 12.342 6.407 ( 4.710 -3.231 -1.795) 5.987 6.437 ( 3.866 -2.733 -0.735) 4.792 6.624 ( -8.083 0.390 0.694) 8.122 6.631 ( -8.237 -0.468 1.466) 8.380 6.671 ( -0.177 1.246 -0.110) 1.263 6.694 ( -0.611 -1.189 -1.351) 1.901 6.817 ( 1.015 0.800 0.381) 1.347 6.843 ( 1.880 -2.132 0.356) 2.865 6.908 ( 4.545 1.231 -0.445) 4.730 6.943 ( 6.866 -2.757 -0.399) 7.409 7.349 ( -4.768 8.503 -0.377) 9.756 7.449 ( 0.633 -1.405 -3.229) 3.578 7.550 ( -9.055 16.231 -6.875) 19.817 7.684 ( -7.596 -2.082 -3.422) 8.587 7.706 ( -7.171 -5.616 -3.775) 9.860 7.842 ( -22.186 -14.941 -11.163) 28.984 8.052 ( -2.469 3.852 -1.392) 4.782 8.096 ( -0.407 -1.326 -2.487) 2.848 8.321 ( -6.939 3.547 -3.714) 8.633 8.365 ( -8.563 -1.597 -4.375) 9.747 ======================= Grid point 39 (19/50) ======================= q-point: ( 0.38 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 13.063 3.152 7.454) 15.367 1.183 ( 13.942 2.186 4.816) 14.912 1.201 ( 13.207 -3.656 3.725) 14.201 1.272 ( 11.958 -7.016 6.246) 15.206 1.510 ( 4.481 7.274 1.101) 8.614 1.532 ( -3.578 3.516 1.992) 5.398 1.566 ( -1.170 2.235 3.246) 4.111 1.594 ( -1.981 -0.814 1.445) 2.584 1.685 ( 0.215 1.728 2.546) 3.084 1.709 ( -3.141 0.409 3.104) 4.435 1.754 ( 2.953 -4.061 3.282) 5.999 1.805 ( 3.088 -8.412 2.271) 9.244 1.899 ( 2.131 2.064 1.243) 3.216 1.914 ( -1.484 2.613 1.120) 3.206 1.976 ( 1.142 1.929 0.799) 2.380 1.994 ( 4.716 -0.647 1.582) 5.017 2.042 ( 4.726 -3.434 1.453) 6.020 2.104 ( 5.790 -6.830 1.642) 9.104 2.155 ( -1.139 0.032 0.315) 1.182 2.188 ( 3.502 -0.569 1.154) 3.731 2.205 ( 2.697 4.980 2.870) 6.349 2.326 ( 1.550 -3.877 0.658) 4.227 2.371 ( 4.704 7.354 -1.567) 8.869 2.448 ( 5.910 3.664 -2.398) 7.355 2.476 ( 2.682 2.163 -3.428) 4.860 2.489 ( 3.700 0.447 -2.151) 4.303 2.506 ( 1.261 -3.692 0.054) 3.902 2.521 ( 1.801 2.326 -3.223) 4.364 2.550 ( -2.325 -1.867 0.090) 2.983 2.591 ( 3.445 -2.765 0.970) 4.523 2.705 ( -1.025 3.028 1.757) 3.648 2.746 ( -4.739 -2.599 1.277) 5.554 2.783 ( 2.314 0.880 -4.218) 4.891 2.834 ( 5.298 -3.210 -4.164) 7.464 2.915 ( -3.539 2.128 -1.718) 4.473 2.937 ( -1.969 1.652 -0.850) 2.707 2.982 ( -0.100 2.608 -3.240) 4.160 3.005 ( -1.266 -0.657 -3.243) 3.543 3.072 ( -0.854 0.234 0.058) 0.887 3.084 ( 0.943 -2.460 -1.419) 2.993 3.112 ( -1.082 -1.851 -2.290) 3.137 3.132 ( -3.729 -3.097 -4.727) 6.771 3.256 ( 0.905 3.557 0.372) 3.689 3.289 ( -2.170 1.577 -2.792) 3.872 3.313 ( -3.964 -2.206 0.157) 4.539 3.326 ( -1.795 -1.874 -1.510) 3.002 3.403 ( -4.100 1.971 -1.435) 4.771 3.425 ( -2.701 -0.009 -1.301) 2.998 3.575 ( 2.186 1.804 4.731) 5.516 3.617 ( 1.448 -2.308 4.835) 5.550 3.655 ( 0.712 2.197 5.010) 5.516 3.697 ( 0.383 -2.335 3.754) 4.437 3.734 ( -3.931 1.244 0.770) 4.194 3.758 ( -2.618 -1.386 1.455) 3.301 3.786 ( -3.660 0.507 1.313) 3.922 3.790 ( -3.069 0.131 2.297) 3.835 5.438 ( 4.386 0.067 6.991) 8.253 5.440 ( 4.369 -0.111 7.180) 8.406 5.584 ( -0.526 0.441 3.939) 3.998 5.594 ( -1.303 -0.642 4.661) 4.882 5.615 ( -0.060 0.425 2.298) 2.338 5.621 ( -0.095 -0.236 2.539) 2.552 5.653 ( -0.030 0.196 1.317) 1.332 5.657 ( 0.559 -0.225 0.786) 0.990 5.770 ( 13.041 -0.045 1.537) 13.131 5.771 ( 12.958 -0.131 1.490) 13.044 5.898 ( 0.145 0.485 -0.964) 1.089 5.912 ( 0.884 -0.858 -0.737) 1.436 5.951 ( 0.403 0.715 0.257) 0.861 5.974 ( 0.775 -1.208 0.264) 1.459 5.996 ( 0.266 0.944 0.248) 1.012 6.016 ( 0.992 -1.008 1.537) 2.089 6.052 ( 0.450 0.501 2.323) 2.419 6.091 ( -0.313 -4.231 2.724) 5.041 6.342 ( 0.465 8.227 -0.082) 8.241 6.385 ( -8.697 3.908 -0.575) 9.552 6.406 ( -11.663 -0.546 1.210) 11.738 6.457 ( -5.884 4.456 0.695) 7.413 6.479 ( 2.389 -5.812 -1.639) 6.494 6.562 ( 2.093 -5.623 -0.658) 6.035 6.700 ( 3.893 2.195 -0.127) 4.471 6.730 ( 4.413 -1.262 -0.189) 4.594 6.827 ( -0.230 0.989 0.842) 1.320 6.866 ( -0.010 -3.975 0.836) 4.062 7.031 ( 7.312 4.442 -1.588) 8.702 7.113 ( 9.979 -4.159 -2.163) 11.025 7.249 ( -4.864 14.628 -1.344) 15.474 7.440 ( -3.146 1.641 -5.460) 6.512 7.451 ( -1.350 -1.745 -4.660) 5.155 7.505 ( -10.117 -4.645 -6.209) 12.747 7.518 ( -8.705 -1.966 -3.648) 9.641 7.549 ( -8.883 -8.697 -3.319) 12.868 8.029 ( 0.590 5.757 -1.587) 6.000 8.104 ( 1.281 -2.907 -2.488) 4.035 8.202 ( -6.925 1.320 -2.830) 7.596 8.221 ( -4.843 -0.771 -2.609) 5.555 ======================= Grid point 40 (20/50) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -10.134 2.306 4.765) 11.433 1.377 ( 10.134 2.306 4.765) 11.433 1.405 ( -8.439 1.696 3.185) 9.178 1.405 ( 8.439 1.696 3.185) 9.178 1.450 ( -9.552 -1.825 3.619) 10.376 1.450 ( 9.552 -1.825 3.619) 10.376 1.488 ( -8.647 -3.625 4.362) 10.341 1.488 ( 8.647 -3.625 4.362) 10.341 1.730 ( -4.139 4.586 2.418) 6.634 1.730 ( 4.139 4.586 2.418) 6.634 1.813 ( -3.254 -2.829 2.129) 4.808 1.813 ( 3.254 -2.829 2.129) 4.808 1.885 ( -4.154 2.931 0.808) 5.147 1.885 ( 4.154 2.931 0.808) 5.147 1.990 ( -2.765 -5.407 0.161) 6.075 1.990 ( 2.765 -5.407 0.161) 6.075 2.112 ( -1.855 2.960 1.889) 3.971 2.112 ( 1.855 2.960 1.889) 3.971 2.208 ( -0.790 -5.937 1.371) 6.145 2.208 ( 0.790 -5.937 1.371) 6.145 2.371 ( -2.471 3.713 -0.044) 4.461 2.371 ( 2.471 3.713 -0.044) 4.461 2.388 ( -5.781 1.619 0.632) 6.037 2.388 ( 5.781 1.619 0.632) 6.037 2.504 ( -1.812 4.575 -2.212) 5.395 2.504 ( 1.812 4.575 -2.212) 5.395 2.570 ( -0.922 -2.666 -3.354) 4.382 2.570 ( 0.922 -2.666 -3.354) 4.382 2.608 ( -2.604 0.782 -2.571) 3.742 2.608 ( 2.604 0.782 -2.571) 3.742 2.654 ( -2.426 -3.626 -1.605) 4.649 2.654 ( 2.426 -3.626 -1.605) 4.649 2.847 ( -2.687 5.019 -1.440) 5.872 2.847 ( 2.687 5.019 -1.440) 5.872 2.937 ( -1.974 -4.067 -2.645) 5.238 2.937 ( 1.974 -4.067 -2.645) 5.238 2.977 ( -3.752 2.432 -4.350) 6.238 2.977 ( 3.752 2.432 -4.350) 6.238 3.035 ( -1.380 -2.982 -4.375) 5.472 3.035 ( 1.380 -2.982 -4.375) 5.472 3.154 ( -5.227 1.427 2.745) 6.074 3.154 ( 5.227 1.427 2.745) 6.074 3.199 ( -5.096 -4.033 3.523) 7.393 3.199 ( 5.096 -4.033 3.523) 7.393 3.324 ( -2.349 3.662 -4.078) 5.963 3.324 ( 2.349 3.662 -4.078) 5.963 3.365 ( -2.517 -0.066 -2.258) 3.382 3.365 ( 2.517 -0.066 -2.258) 3.382 3.628 ( -2.690 0.529 4.286) 5.088 3.628 ( 2.690 0.529 4.286) 5.088 3.658 ( -2.983 -2.318 4.654) 5.994 3.658 ( 2.983 -2.318 4.654) 5.994 3.727 ( -1.922 2.068 2.509) 3.776 3.727 ( 1.922 2.068 2.509) 3.776 3.753 ( -1.084 -0.921 3.010) 3.329 3.753 ( 1.084 -0.921 3.010) 3.329 5.525 ( -4.146 0.036 7.392) 8.475 5.525 ( 4.146 0.036 7.392) 8.475 5.526 ( -4.150 -0.071 7.448) 8.527 5.526 ( 4.150 -0.071 7.448) 8.527 5.639 ( -1.192 0.263 -0.031) 1.221 5.639 ( 1.192 0.263 -0.031) 1.221 5.644 ( -1.402 -0.303 0.166) 1.444 5.644 ( 1.402 -0.303 0.166) 1.444 5.896 ( -0.841 1.249 -1.137) 1.887 5.896 ( 0.841 1.249 -1.137) 1.887 5.926 ( -1.079 -1.998 -1.198) 2.567 5.926 ( 1.079 -1.998 -1.198) 2.567 5.986 ( -1.470 2.065 1.948) 3.197 5.986 ( 1.470 2.065 1.948) 3.197 6.035 ( -0.899 -3.880 2.698) 4.811 6.035 ( 0.899 -3.880 2.698) 4.811 6.147 ( -5.219 0.696 1.623) 5.510 6.147 ( 5.219 0.696 1.623) 5.510 6.159 ( -4.786 -0.774 2.135) 5.297 6.159 ( 4.786 -0.774 2.135) 5.297 6.379 ( -2.711 9.405 -0.429) 9.797 6.379 ( 2.711 9.405 -0.429) 9.797 6.532 ( -2.806 -7.708 -1.102) 8.276 6.532 ( 2.806 -7.708 -1.102) 8.276 6.801 ( -2.663 0.221 0.417) 2.704 6.801 ( 2.663 0.221 0.417) 2.704 6.816 ( -5.061 -1.777 0.299) 5.372 6.816 ( 5.061 -1.777 0.299) 5.372 7.162 ( -5.049 12.345 -1.618) 13.436 7.162 ( 5.049 12.345 -1.618) 13.436 7.319 ( -10.465 -3.088 -3.184) 11.366 7.319 ( 10.465 -3.088 -3.184) 11.366 7.393 ( -1.935 0.215 -4.758) 5.141 7.393 ( 1.935 0.215 -4.758) 5.141 7.456 ( -1.023 -8.547 -4.868) 9.889 7.456 ( 1.023 -8.547 -4.868) 9.889 8.082 ( -4.656 4.496 -2.066) 6.794 8.082 ( 4.656 4.496 -2.066) 6.794 8.147 ( -2.955 -2.715 -2.440) 4.697 8.147 ( 2.955 -2.715 -2.440) 4.697 ======================= Grid point 54 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 0.000 15.277) 15.277 0.695 ( 0.000 0.000 17.548) 17.548 1.121 ( 0.000 0.000 8.525) 8.525 1.122 ( 0.000 0.000 2.784) 2.784 1.136 ( 0.000 0.000 4.522) 4.522 1.203 ( 0.000 0.000 19.129) 19.129 1.203 ( 0.000 0.000 10.126) 10.126 1.628 ( 0.000 0.000 1.335) 1.335 1.629 ( 0.000 0.000 1.504) 1.504 1.639 ( 0.000 0.000 2.003) 2.003 1.686 ( 0.000 0.000 5.546) 5.546 1.696 ( 0.000 0.000 2.912) 2.912 1.856 ( 0.000 0.000 -1.081) 1.081 1.935 ( 0.000 0.000 7.684) 7.684 1.965 ( 0.000 0.000 3.349) 3.349 1.989 ( 0.000 0.000 -5.036) 5.036 2.014 ( 0.000 0.000 -4.263) 4.263 2.124 ( 0.000 0.000 8.483) 8.483 2.144 ( 0.000 0.000 3.570) 3.570 2.148 ( 0.000 0.000 5.422) 5.422 2.215 ( 0.000 0.000 -4.533) 4.533 2.234 ( 0.000 0.000 0.765) 0.765 2.282 ( 0.000 0.000 0.338) 0.338 2.282 ( 0.000 0.000 0.653) 0.653 2.284 ( 0.000 0.000 1.101) 1.101 2.360 ( 0.000 0.000 5.193) 5.193 2.460 ( 0.000 0.000 10.919) 10.919 2.474 ( 0.000 0.000 0.978) 0.978 2.505 ( 0.000 0.000 -0.881) 0.881 2.656 ( 0.000 0.000 -3.602) 3.602 2.707 ( 0.000 0.000 7.562) 7.562 2.729 ( 0.000 0.000 -3.932) 3.932 2.800 ( 0.000 0.000 0.625) 0.625 2.804 ( 0.000 0.000 -1.876) 1.876 2.892 ( 0.000 0.000 2.356) 2.356 2.911 ( 0.000 0.000 1.608) 1.608 3.036 ( 0.000 0.000 -3.604) 3.604 3.088 ( 0.000 0.000 -0.663) 0.663 3.094 ( 0.000 0.000 -5.459) 5.459 3.151 ( 0.000 0.000 -2.335) 2.335 3.181 ( 0.000 0.000 -1.779) 1.779 3.202 ( 0.000 0.000 1.468) 1.468 3.269 ( 0.000 0.000 2.253) 2.253 3.297 ( 0.000 0.000 -4.601) 4.601 3.346 ( 0.000 0.000 -0.651) 0.651 3.449 ( 0.000 0.000 -0.945) 0.945 3.482 ( 0.000 0.000 1.118) 1.118 3.520 ( 0.000 0.000 3.231) 3.231 3.525 ( 0.000 0.000 0.868) 0.868 3.534 ( 0.000 0.000 1.306) 1.306 3.550 ( 0.000 0.000 -0.714) 0.714 3.742 ( 0.000 0.000 -0.270) 0.270 3.793 ( 0.000 0.000 -6.449) 6.449 3.796 ( 0.000 0.000 -7.529) 7.529 3.923 ( 0.000 0.000 -4.715) 4.715 3.960 ( 0.000 0.000 -3.895) 3.895 5.271 ( 0.000 0.000 3.591) 3.591 5.274 ( 0.000 0.000 3.612) 3.612 5.470 ( 0.000 0.000 11.466) 11.466 5.471 ( 0.000 0.000 12.049) 12.049 5.512 ( 0.000 0.000 0.149) 0.149 5.518 ( 0.000 0.000 0.353) 0.353 5.569 ( 0.000 0.000 -1.831) 1.831 5.575 ( 0.000 0.000 0.014) 0.014 5.579 ( 0.000 0.000 -2.680) 2.680 5.603 ( 0.000 0.000 0.161) 0.161 5.899 ( 0.000 0.000 -0.560) 0.560 5.963 ( 0.000 0.000 1.636) 1.636 5.976 ( 0.000 0.000 -0.217) 0.217 5.978 ( 0.000 0.000 -0.074) 0.074 5.997 ( 0.000 0.000 -0.227) 0.227 6.001 ( 0.000 0.000 -0.058) 0.058 6.010 ( 0.000 0.000 -0.554) 0.554 6.102 ( 0.000 0.000 2.892) 2.892 6.175 ( 0.000 0.000 -4.463) 4.463 6.311 ( 0.000 0.000 14.076) 14.076 6.345 ( 0.000 0.000 2.897) 2.897 6.505 ( 0.000 0.000 -6.078) 6.078 6.578 ( 0.000 0.000 -5.706) 5.706 6.616 ( 0.000 0.000 -3.210) 3.210 6.690 ( 0.000 0.000 1.048) 1.048 6.697 ( 0.000 0.000 -2.434) 2.434 6.855 ( 0.000 0.000 2.226) 2.226 6.880 ( 0.000 0.000 1.207) 1.207 6.915 ( 0.000 0.000 5.049) 5.049 7.029 ( 0.000 0.000 8.179) 8.179 7.248 ( 0.000 0.000 -7.201) 7.201 7.440 ( 0.000 0.000 3.162) 3.162 7.496 ( 0.000 0.000 2.750) 2.750 7.772 ( 0.000 0.000 -7.734) 7.734 7.819 ( 0.000 0.000 -5.157) 5.157 8.008 ( 0.000 0.000 -4.710) 4.710 8.120 ( 0.000 0.000 0.402) 0.402 8.204 ( 0.000 0.000 -36.029) 36.029 8.304 ( 0.000 0.000 -2.388) 2.388 8.428 ( 0.000 0.000 -9.533) 9.533 ======================= Grid point 55 (22/50) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 9.498 0.000 14.799) 17.585 0.818 ( 13.322 0.000 12.636) 18.362 1.104 ( 0.052 0.000 7.038) 7.039 1.135 ( 3.476 0.000 4.278) 5.512 1.210 ( 5.966 0.000 4.142) 7.263 1.265 ( 5.588 0.000 11.778) 13.036 1.297 ( 9.169 0.000 14.663) 17.293 1.607 ( -0.960 0.000 1.152) 1.499 1.682 ( 2.907 0.000 2.029) 3.545 1.691 ( 6.338 0.000 2.253) 6.727 1.718 ( 3.139 0.000 6.693) 7.393 1.777 ( 7.234 0.000 1.469) 7.382 1.851 ( 0.004 0.000 -2.060) 2.060 1.899 ( -2.666 0.000 3.945) 4.762 1.968 ( 0.896 0.000 2.936) 3.070 2.020 ( 0.706 0.000 0.770) 1.045 2.027 ( 2.219 0.000 -3.745) 4.353 2.117 ( -1.004 0.000 9.005) 9.061 2.138 ( -2.056 0.000 -1.911) 2.808 2.182 ( 2.204 0.000 2.097) 3.042 2.195 ( -0.191 0.000 0.837) 0.859 2.218 ( -0.141 0.000 3.538) 3.541 2.247 ( -1.154 0.000 2.890) 3.112 2.310 ( -1.187 0.000 -2.365) 2.646 2.336 ( 4.689 0.000 4.804) 6.713 2.338 ( 1.678 0.000 -0.874) 1.892 2.465 ( -0.960 0.000 0.127) 0.968 2.501 ( -1.265 0.000 -1.253) 1.781 2.551 ( 6.968 0.000 8.950) 11.343 2.631 ( -1.934 0.000 0.137) 1.939 2.688 ( -1.669 0.000 6.527) 6.737 2.700 ( -0.225 0.000 -3.744) 3.751 2.763 ( -2.718 0.000 0.160) 2.722 2.827 ( 0.823 0.000 -5.687) 5.747 2.902 ( -0.033 0.000 0.776) 0.776 2.970 ( -5.328 0.000 -1.082) 5.436 2.975 ( 4.790 0.000 0.721) 4.844 3.047 ( -1.153 0.000 -3.671) 3.848 3.075 ( -1.890 0.000 -0.862) 2.078 3.122 ( -2.219 0.000 -2.353) 3.234 3.136 ( -6.803 0.000 2.338) 7.193 3.195 ( -0.749 0.000 -4.954) 5.010 3.244 ( 0.646 0.000 -1.670) 1.790 3.313 ( -1.799 0.000 -3.074) 3.562 3.373 ( 0.626 0.000 -1.345) 1.483 3.411 ( -3.058 0.000 2.026) 3.668 3.447 ( -1.428 0.000 -1.018) 1.753 3.491 ( -0.104 0.000 -0.697) 0.705 3.551 ( 2.083 0.000 2.858) 3.536 3.594 ( 4.436 0.000 1.248) 4.608 3.613 ( 3.653 0.000 2.462) 4.405 3.735 ( -0.610 0.000 0.111) 0.620 3.800 ( 0.390 0.000 -5.389) 5.403 3.803 ( 0.636 0.000 -4.689) 4.732 3.894 ( -2.520 0.000 -3.283) 4.139 3.943 ( -1.825 0.000 -3.064) 3.566 5.345 ( 7.336 0.000 3.670) 8.202 5.350 ( 7.515 0.000 3.710) 8.381 5.484 ( 1.418 0.000 10.405) 10.501 5.494 ( 2.219 0.000 12.067) 12.269 5.535 ( 2.059 0.000 0.332) 2.085 5.544 ( 2.162 0.000 0.106) 2.164 5.587 ( 1.307 0.000 0.376) 1.360 5.600 ( 0.959 0.000 1.461) 1.747 5.654 ( 6.271 0.000 -1.895) 6.551 5.675 ( 7.504 0.000 -1.845) 7.727 5.891 ( -1.109 0.000 0.056) 1.110 5.940 ( -1.105 0.000 -0.684) 1.299 5.948 ( -0.242 0.000 1.003) 1.031 5.986 ( -1.144 0.000 -0.190) 1.160 6.013 ( 1.032 0.000 0.279) 1.069 6.016 ( 2.403 0.000 0.185) 2.410 6.034 ( 0.731 0.000 -0.539) 0.908 6.100 ( -0.028 0.000 2.293) 2.293 6.228 ( 4.689 0.000 -4.825) 6.728 6.333 ( 2.205 0.000 11.028) 11.247 6.350 ( 0.700 0.000 3.174) 3.250 6.460 ( -3.174 0.000 -3.926) 5.049 6.619 ( 2.479 0.000 -6.192) 6.670 6.619 ( 0.326 0.000 -3.710) 3.724 6.684 ( -0.824 0.000 1.707) 1.895 6.711 ( 1.099 0.000 -2.090) 2.361 6.841 ( -1.191 0.000 2.607) 2.866 6.875 ( -1.198 0.000 2.417) 2.698 6.897 ( -0.422 0.000 3.373) 3.399 7.007 ( -1.813 0.000 7.658) 7.870 7.260 ( 1.007 0.000 -7.488) 7.555 7.391 ( -3.835 0.000 2.192) 4.417 7.450 ( -4.564 0.000 2.113) 5.029 7.739 ( -3.313 0.000 -8.082) 8.735 7.767 ( -5.172 0.000 -5.532) 7.573 8.010 ( 0.167 0.000 -4.383) 4.386 8.026 ( -16.245 0.000 -29.010) 33.249 8.091 ( -2.735 0.000 0.446) 2.771 8.281 ( -2.219 0.000 -2.603) 3.420 8.381 ( -4.582 0.000 -8.802) 9.924 ======================= Grid point 56 (23/50) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 13.033 0.000 10.362) 16.650 1.077 ( 12.422 0.000 11.264) 16.768 1.165 ( 6.233 0.000 5.967) 8.628 1.251 ( 7.497 0.000 5.028) 9.027 1.357 ( 9.145 0.000 4.174) 10.052 1.412 ( 9.035 0.000 11.268) 14.443 1.526 ( 11.399 0.000 3.406) 11.897 1.589 ( -1.119 0.000 1.151) 1.606 1.744 ( 2.802 0.000 2.175) 3.547 1.803 ( 5.093 0.000 5.957) 7.838 1.839 ( -1.125 0.000 -0.301) 1.164 1.851 ( -0.821 0.000 1.586) 1.785 1.866 ( 10.143 0.000 5.533) 11.554 1.940 ( 6.325 0.000 1.700) 6.549 1.995 ( 1.999 0.000 3.245) 3.811 2.016 ( -3.141 0.000 3.582) 4.764 2.045 ( 1.876 0.000 2.470) 3.101 2.098 ( 1.315 0.000 -0.413) 1.378 2.145 ( 2.769 0.000 0.501) 2.814 2.181 ( -2.610 0.000 4.828) 5.488 2.198 ( 1.457 0.000 2.397) 2.805 2.220 ( 1.651 0.000 1.004) 1.932 2.313 ( 3.352 0.000 0.078) 3.353 2.325 ( 0.884 0.000 -7.275) 7.329 2.329 ( 1.589 0.000 2.003) 2.557 2.411 ( 1.711 0.000 -0.211) 1.724 2.435 ( -2.224 0.000 -1.323) 2.588 2.479 ( 0.366 0.000 -1.954) 1.988 2.648 ( -2.398 0.000 2.979) 3.824 2.650 ( 3.032 0.000 6.535) 7.204 2.682 ( 4.860 0.000 2.598) 5.511 2.712 ( -2.109 0.000 0.992) 2.330 2.714 ( 1.335 0.000 -4.266) 4.470 2.832 ( 0.104 0.000 -7.947) 7.948 2.880 ( -1.408 0.000 -2.181) 2.596 2.909 ( -0.769 0.000 -1.439) 1.631 2.952 ( -8.700 0.000 -0.671) 8.726 2.997 ( -5.789 0.000 -3.313) 6.670 3.037 ( -0.585 0.000 -2.255) 2.330 3.062 ( 1.163 0.000 -2.107) 2.407 3.076 ( -1.759 0.000 -2.079) 2.723 3.189 ( -2.448 0.000 -3.842) 4.556 3.210 ( -2.492 0.000 -0.372) 2.520 3.286 ( -1.910 0.000 1.644) 2.520 3.311 ( 0.604 0.000 -2.729) 2.795 3.404 ( -2.452 0.000 -1.287) 2.769 3.424 ( -0.650 0.000 -0.021) 0.651 3.489 ( -1.456 0.000 -0.257) 1.478 3.596 ( 2.301 0.000 3.113) 3.871 3.667 ( 2.549 0.000 2.758) 3.756 3.674 ( 2.580 0.000 2.906) 3.886 3.732 ( 1.171 0.000 0.712) 1.371 3.801 ( -1.194 0.000 -1.391) 1.833 3.810 ( 0.509 0.000 -0.516) 0.725 3.856 ( -0.714 0.000 1.135) 1.341 3.886 ( -3.822 0.000 -1.151) 3.992 5.524 ( 3.274 0.000 7.909) 8.560 5.538 ( 10.207 0.000 3.252) 10.713 5.542 ( 7.719 0.000 8.092) 11.183 5.566 ( 8.769 0.000 7.699) 11.669 5.572 ( 1.666 0.000 0.599) 1.770 5.588 ( 2.334 0.000 1.357) 2.700 5.622 ( 2.986 0.000 0.469) 3.023 5.640 ( 2.505 0.000 2.130) 3.288 5.759 ( 3.225 0.000 3.842) 5.016 5.794 ( 3.071 0.000 3.719) 4.823 5.871 ( 0.139 0.000 -0.783) 0.795 5.933 ( -0.581 0.000 -0.425) 0.720 5.958 ( -1.055 0.000 -0.070) 1.058 5.959 ( 1.211 0.000 0.072) 1.214 6.010 ( -1.366 0.000 0.929) 1.652 6.049 ( 0.646 0.000 1.787) 1.900 6.064 ( 2.509 0.000 1.685) 3.023 6.115 ( 1.880 0.000 -0.425) 1.927 6.311 ( 2.203 0.000 -1.564) 2.701 6.352 ( -2.700 0.000 -2.894) 3.957 6.384 ( 3.198 0.000 -0.034) 3.199 6.449 ( 4.406 0.000 4.529) 6.319 6.606 ( -3.232 0.000 -2.598) 4.147 6.629 ( -2.444 0.000 -2.449) 3.459 6.670 ( -0.779 0.000 -0.741) 1.075 6.704 ( -1.047 0.000 2.054) 2.306 6.822 ( 0.644 0.000 1.308) 1.458 6.882 ( 2.174 0.000 1.746) 2.788 6.908 ( 1.404 0.000 0.908) 1.672 6.995 ( 1.835 0.000 3.184) 3.675 7.254 ( -4.191 0.000 -3.927) 5.743 7.329 ( -2.047 0.000 -1.730) 2.680 7.346 ( -3.614 0.000 -3.481) 5.018 7.614 ( -10.785 0.000 -10.226) 14.862 7.646 ( -7.563 0.000 -8.053) 11.048 7.678 ( -14.354 0.000 -13.369) 19.615 8.001 ( -2.205 0.000 -0.887) 2.377 8.042 ( -0.561 0.000 -2.313) 2.380 8.224 ( -3.624 0.000 -3.318) 4.913 8.264 ( -6.788 0.000 -6.744) 9.569 ======================= Grid point 57 (24/50) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 10.547 0.000 6.125) 12.197 1.307 ( 10.994 0.000 9.609) 14.601 1.336 ( 10.842 0.000 5.595) 12.200 1.407 ( 8.113 0.000 3.810) 8.963 1.542 ( -2.835 0.000 2.748) 3.949 1.554 ( 8.688 0.000 3.974) 9.554 1.603 ( 7.798 0.000 8.512) 11.544 1.636 ( 0.035 0.000 1.950) 1.951 1.741 ( -2.820 0.000 3.203) 4.268 1.752 ( -4.385 0.000 2.122) 4.871 1.882 ( 3.996 0.000 3.762) 5.488 1.951 ( -0.715 0.000 3.049) 3.131 1.951 ( -3.667 0.000 3.665) 5.185 1.959 ( 3.645 0.000 5.131) 6.294 2.019 ( 3.466 0.000 0.558) 3.511 2.025 ( -0.740 0.000 4.851) 4.907 2.119 ( 4.812 0.000 0.987) 4.912 2.174 ( 1.861 0.000 3.080) 3.598 2.181 ( 1.276 0.000 0.845) 1.531 2.203 ( 8.442 0.000 1.181) 8.525 2.265 ( 3.654 0.000 1.268) 3.867 2.274 ( 4.527 0.000 -0.493) 4.553 2.278 ( -1.367 0.000 2.288) 2.666 2.358 ( 3.400 0.000 -5.035) 6.075 2.390 ( -0.864 0.000 -1.582) 1.802 2.428 ( 0.512 0.000 -2.493) 2.545 2.469 ( 6.297 0.000 -1.896) 6.577 2.518 ( 3.030 0.000 -3.288) 4.471 2.567 ( -5.577 0.000 0.622) 5.612 2.650 ( -3.699 0.000 -2.740) 4.604 2.671 ( -0.757 0.000 -3.183) 3.272 2.692 ( -5.433 0.000 -2.413) 5.945 2.772 ( 4.374 0.000 -1.542) 4.638 2.777 ( -7.350 0.000 -2.104) 7.645 2.867 ( 0.123 0.000 -3.244) 3.246 2.877 ( 3.850 0.000 -3.540) 5.230 2.885 ( -4.999 0.000 -3.183) 5.927 2.912 ( -0.014 0.000 -3.327) 3.327 2.982 ( -4.397 0.000 -4.762) 6.482 3.041 ( -4.488 0.000 -5.654) 7.218 3.108 ( 4.375 0.000 3.638) 5.690 3.134 ( 1.455 0.000 -4.932) 5.142 3.193 ( 1.454 0.000 1.519) 2.103 3.296 ( -2.854 0.000 -0.143) 2.857 3.317 ( 2.673 0.000 1.547) 3.089 3.356 ( -2.795 0.000 -0.656) 2.870 3.367 ( -6.069 0.000 -0.358) 6.079 3.421 ( -3.273 0.000 -0.018) 3.273 3.637 ( 1.948 0.000 3.263) 3.800 3.703 ( 1.427 0.000 2.879) 3.213 3.733 ( 3.347 0.000 4.272) 5.427 3.750 ( -3.435 0.000 1.708) 3.836 3.776 ( 2.259 0.000 2.680) 3.505 3.812 ( -3.432 0.000 0.880) 3.543 3.819 ( 0.477 0.000 4.096) 4.124 3.855 ( -0.057 0.000 3.690) 3.690 5.585 ( 3.083 0.000 3.676) 4.797 5.602 ( 1.847 0.000 0.383) 1.887 5.628 ( 1.733 0.000 2.728) 3.232 5.634 ( 4.453 0.000 11.854) 12.663 5.639 ( 1.172 0.000 0.505) 1.276 5.673 ( 1.292 0.000 3.954) 4.160 5.772 ( -1.233 0.000 9.046) 9.130 5.783 ( -1.478 0.000 4.910) 5.128 5.799 ( 8.465 0.000 3.883) 9.313 5.824 ( 13.137 0.000 3.493) 13.593 5.890 ( -0.552 0.000 -0.102) 0.562 5.927 ( 1.322 0.000 -0.108) 1.327 5.967 ( 2.175 0.000 2.559) 3.358 5.982 ( 0.446 0.000 0.531) 0.693 5.985 ( 1.151 0.000 0.375) 1.210 6.055 ( 0.666 0.000 2.111) 2.214 6.125 ( 3.656 0.000 3.922) 5.362 6.169 ( 3.468 0.000 -1.242) 3.683 6.272 ( -4.796 0.000 -2.664) 5.486 6.297 ( -2.924 0.000 4.018) 4.969 6.446 ( -9.756 0.000 1.366) 9.851 6.460 ( -8.184 0.000 0.381) 8.193 6.472 ( 3.410 0.000 -2.842) 4.439 6.640 ( -2.504 0.000 -2.455) 3.507 6.641 ( 8.471 0.000 2.287) 8.774 6.743 ( 3.731 0.000 0.717) 3.799 6.837 ( -0.015 0.000 0.777) 0.777 6.945 ( 3.649 0.000 0.021) 3.649 6.964 ( 4.318 0.000 -0.818) 4.395 7.066 ( -4.469 0.000 -1.170) 4.620 7.101 ( -0.048 0.000 -2.013) 2.013 7.298 ( -3.166 0.000 -7.393) 8.043 7.311 ( -2.382 0.000 -8.689) 9.010 7.388 ( -5.461 0.000 -8.358) 9.983 7.441 ( -10.025 0.000 -5.896) 11.631 7.532 ( -6.424 0.000 -9.143) 11.175 7.959 ( -0.607 0.000 0.440) 0.750 8.061 ( 1.719 0.000 -3.809) 4.179 8.113 ( -6.812 0.000 -4.485) 8.156 8.166 ( -3.432 0.000 -3.621) 4.989 ======================= Grid point 58 (25/50) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -6.403 0.000 3.571) 7.332 1.436 ( 6.403 0.000 3.571) 7.332 1.495 ( -6.464 0.000 6.596) 9.235 1.495 ( 6.464 0.000 6.596) 9.235 1.559 ( -9.274 0.000 4.742) 10.416 1.559 ( 9.274 0.000 4.742) 10.416 1.580 ( -5.358 0.000 3.127) 6.204 1.580 ( 5.358 0.000 3.127) 6.204 1.821 ( -7.797 0.000 7.768) 11.006 1.821 ( 7.797 0.000 7.768) 11.006 1.824 ( -8.883 0.000 2.311) 9.179 1.824 ( 8.883 0.000 2.311) 9.179 1.980 ( -3.921 0.000 3.162) 5.037 1.980 ( 3.921 0.000 3.162) 5.037 2.034 ( -2.489 0.000 4.871) 5.470 2.034 ( 2.489 0.000 4.871) 5.470 2.179 ( -1.447 0.000 0.251) 1.469 2.179 ( 1.447 0.000 0.251) 1.469 2.229 ( -3.464 0.000 -2.158) 4.081 2.229 ( 3.464 0.000 -2.158) 4.081 2.316 ( -0.331 0.000 1.081) 1.130 2.316 ( 0.331 0.000 1.081) 1.130 2.371 ( -4.054 0.000 -1.465) 4.311 2.371 ( 4.054 0.000 -1.465) 4.311 2.438 ( -6.794 0.000 0.937) 6.858 2.438 ( 6.794 0.000 0.937) 6.858 2.508 ( -8.148 0.000 -3.301) 8.791 2.508 ( 8.148 0.000 -3.301) 8.791 2.572 ( -4.287 0.000 -2.771) 5.105 2.572 ( 4.287 0.000 -2.771) 5.105 2.614 ( -4.909 0.000 -5.789) 7.590 2.614 ( 4.909 0.000 -5.789) 7.590 2.768 ( -5.566 0.000 -2.199) 5.984 2.768 ( 5.566 0.000 -2.199) 5.984 2.869 ( -3.847 0.000 -3.793) 5.403 2.869 ( 3.847 0.000 -3.793) 5.403 2.899 ( -0.720 0.000 -4.391) 4.450 2.899 ( 0.720 0.000 -4.391) 4.450 2.957 ( -3.695 0.000 -6.727) 7.675 2.957 ( 3.695 0.000 -6.727) 7.675 3.203 ( -4.874 0.000 3.687) 6.112 3.203 ( 4.874 0.000 3.687) 6.112 3.227 ( -6.847 0.000 -1.019) 6.923 3.227 ( 6.847 0.000 -1.019) 6.923 3.276 ( -4.924 0.000 0.543) 4.954 3.276 ( 4.924 0.000 0.543) 4.954 3.368 ( -2.526 0.000 0.479) 2.571 3.368 ( 2.526 0.000 0.479) 2.571 3.680 ( -2.598 0.000 2.479) 3.591 3.680 ( 2.598 0.000 2.479) 3.591 3.750 ( -2.650 0.000 2.731) 3.805 3.750 ( 2.650 0.000 2.731) 3.805 3.785 ( -1.493 0.000 4.987) 5.205 3.785 ( 1.493 0.000 4.987) 5.205 3.840 ( -1.416 0.000 4.306) 4.532 3.840 ( 1.416 0.000 4.306) 4.532 5.630 ( -1.395 0.000 0.380) 1.446 5.630 ( 1.395 0.000 0.380) 1.446 5.638 ( -1.221 0.000 0.195) 1.237 5.638 ( 1.221 0.000 0.195) 1.237 5.717 ( -3.791 0.000 11.258) 11.879 5.717 ( 3.791 0.000 11.258) 11.879 5.720 ( -3.456 0.000 8.751) 9.409 5.720 ( 3.456 0.000 8.751) 9.408 5.876 ( -0.792 0.000 0.281) 0.841 5.876 ( 0.792 0.000 0.281) 0.841 5.949 ( -1.240 0.000 0.466) 1.325 5.949 ( 1.240 0.000 0.466) 1.325 5.987 ( -1.970 0.000 1.647) 2.568 5.987 ( 1.970 0.000 1.647) 2.568 6.140 ( -7.819 0.000 0.068) 7.820 6.140 ( 7.819 0.000 0.068) 7.820 6.159 ( -7.608 0.000 3.571) 8.404 6.159 ( 7.608 0.000 3.571) 8.404 6.243 ( -2.452 0.000 4.521) 5.144 6.243 ( 2.452 0.000 4.521) 5.144 6.279 ( -7.493 0.000 0.588) 7.516 6.279 ( 7.493 0.000 0.588) 7.516 6.567 ( -4.650 0.000 -2.590) 5.323 6.567 ( 4.650 0.000 -2.590) 5.323 6.811 ( -2.611 0.000 0.578) 2.674 6.811 ( 2.611 0.000 0.578) 2.674 6.849 ( -11.624 0.000 0.171) 11.625 6.849 ( 11.624 0.000 0.171) 11.625 7.008 ( -1.544 0.000 -0.915) 1.795 7.008 ( 1.544 0.000 -0.915) 1.795 7.224 ( -6.251 0.000 -6.988) 9.376 7.224 ( 6.251 0.000 -6.988) 9.376 7.274 ( -4.747 0.000 -7.266) 8.679 7.274 ( 4.747 0.000 -7.266) 8.679 7.418 ( -4.663 0.000 -8.278) 9.501 7.418 ( 4.663 0.000 -8.278) 9.501 7.997 ( -4.296 0.000 -1.772) 4.647 7.997 ( 4.296 0.000 -1.772) 4.647 8.106 ( -2.667 0.000 -3.779) 4.625 8.106 ( 2.667 0.000 -3.779) 4.625 ======================= Grid point 63 (26/50) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 9.059 12.978) 15.827 0.757 ( 0.000 6.844 14.520) 16.052 0.922 ( 0.000 -11.095 9.828) 14.822 0.937 ( 0.000 -12.703 8.629) 15.357 1.284 ( 0.000 9.218 14.326) 17.035 1.326 ( 0.000 8.969 3.068) 9.479 1.368 ( 0.000 9.449 5.949) 11.166 1.525 ( 0.000 -12.453 11.126) 16.699 1.574 ( 0.000 -5.253 3.188) 6.145 1.576 ( 0.000 -5.311 5.598) 7.717 1.690 ( 0.000 3.724 2.386) 4.422 1.718 ( 0.000 2.115 3.542) 4.126 1.878 ( 0.000 -2.019 5.998) 6.328 1.904 ( 0.000 2.022 -2.176) 2.970 1.951 ( 0.000 -6.165 2.312) 6.584 1.959 ( 0.000 -2.757 -6.170) 6.758 2.041 ( 0.000 2.248 2.794) 3.586 2.051 ( 0.000 2.316 -4.095) 4.705 2.133 ( 0.000 -2.815 1.049) 3.004 2.158 ( 0.000 -5.601 -3.608) 6.663 2.221 ( 0.000 7.755 9.300) 12.110 2.278 ( 0.000 0.800 -1.358) 1.576 2.287 ( 0.000 1.619 2.201) 2.732 2.324 ( 0.000 -2.138 8.821) 9.076 2.364 ( 0.000 7.313 0.026) 7.313 2.388 ( 0.000 4.587 2.301) 5.132 2.453 ( 0.000 -1.113 2.507) 2.743 2.482 ( 0.000 -3.179 -0.281) 3.192 2.512 ( 0.000 4.213 0.966) 4.323 2.618 ( 0.000 -7.694 1.944) 7.936 2.673 ( 0.000 1.063 2.107) 2.360 2.722 ( 0.000 -3.885 4.762) 6.146 2.742 ( 0.000 4.416 -1.542) 4.678 2.842 ( 0.000 -5.947 0.809) 6.002 2.921 ( 0.000 6.029 -2.509) 6.530 2.937 ( 0.000 4.344 -0.946) 4.446 3.005 ( 0.000 -3.425 -3.459) 4.868 3.036 ( 0.000 -6.665 -2.148) 7.003 3.122 ( 0.000 2.829 0.650) 2.902 3.136 ( 0.000 1.272 -2.011) 2.379 3.214 ( 0.000 1.377 2.306) 2.686 3.237 ( 0.000 0.274 3.789) 3.799 3.266 ( 0.000 2.040 -3.620) 4.155 3.308 ( 0.000 1.625 -3.972) 4.291 3.319 ( 0.000 -2.665 -2.010) 3.338 3.378 ( 0.000 -5.860 -1.865) 6.149 3.488 ( 0.000 0.828 1.121) 1.394 3.507 ( 0.000 -1.009 3.105) 3.265 3.530 ( 0.000 0.305 0.584) 0.659 3.531 ( 0.000 -0.012 -0.888) 0.888 3.623 ( 0.000 5.643 0.205) 5.647 3.707 ( 0.000 -3.882 -0.408) 3.904 3.806 ( 0.000 0.974 -5.791) 5.872 3.808 ( 0.000 0.796 -6.246) 6.297 3.925 ( 0.000 0.540 -4.744) 4.775 3.945 ( 0.000 -1.481 -4.243) 4.494 5.271 ( 0.000 0.091 3.598) 3.599 5.273 ( 0.000 -0.086 3.609) 3.610 5.471 ( 0.000 0.033 11.652) 11.652 5.471 ( 0.000 -0.022 11.942) 11.942 5.513 ( 0.000 0.147 0.202) 0.250 5.516 ( 0.000 -0.199 0.310) 0.368 5.569 ( 0.000 0.024 -1.703) 1.703 5.571 ( 0.000 -0.179 -1.277) 1.290 5.587 ( 0.000 0.634 -1.209) 1.365 5.598 ( 0.000 -0.585 -0.286) 0.651 5.916 ( 0.000 1.998 -0.217) 2.010 5.952 ( 0.000 -1.520 1.184) 1.926 5.975 ( 0.000 0.019 -0.053) 0.057 5.977 ( 0.000 -0.138 0.000) 0.138 5.998 ( 0.000 0.122 -0.189) 0.225 6.000 ( 0.000 -0.125 -0.077) 0.147 6.010 ( 0.000 0.333 -0.612) 0.697 6.039 ( 0.000 -3.602 -0.684) 3.667 6.237 ( 0.000 4.599 2.183) 5.091 6.311 ( 0.000 -3.684 3.867) 5.341 6.374 ( 0.000 5.968 9.385) 11.122 6.467 ( 0.000 -4.283 1.098) 4.422 6.585 ( 0.000 0.829 -4.928) 4.997 6.604 ( 0.000 -1.244 -3.776) 3.976 6.694 ( 0.000 0.299 -0.111) 0.319 6.697 ( 0.000 -0.077 -1.726) 1.727 6.865 ( 0.000 1.029 1.317) 1.671 6.879 ( 0.000 -0.348 1.200) 1.250 6.917 ( 0.000 0.824 5.589) 5.650 6.963 ( 0.000 -4.572 7.925) 9.149 7.349 ( 0.000 9.932 -4.235) 10.797 7.484 ( 0.000 -3.495 1.338) 3.742 7.667 ( 0.000 19.387 -11.419) 22.500 7.737 ( 0.000 -4.684 -7.113) 8.517 7.746 ( 0.000 -0.819 -7.772) 7.815 8.017 ( 0.000 -16.468 -24.603) 29.606 8.069 ( 0.000 3.499 -3.079) 4.661 8.112 ( 0.000 -1.235 -0.683) 1.411 8.376 ( 0.000 3.890 -10.672) 11.359 8.418 ( 0.000 -1.339 -10.047) 10.136 ======================= Grid point 64 (27/50) ======================= q-point: ( 0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 8.508 3.280 13.479) 16.273 0.891 ( 8.230 1.088 11.348) 14.061 0.935 ( 6.471 -3.570 10.431) 12.784 1.058 ( 7.745 -9.868 9.710) 15.863 1.327 ( 1.783 10.228 2.449) 10.667 1.358 ( 6.871 6.248 6.908) 11.575 1.422 ( 5.063 9.402 8.498) 13.647 1.583 ( 2.318 -6.694 4.197) 8.234 1.613 ( 5.624 -6.453 6.290) 10.622 1.628 ( 5.838 -6.793 5.498) 10.510 1.708 ( 1.797 2.479 3.581) 4.711 1.750 ( 3.056 1.493 4.328) 5.505 1.857 ( -1.044 -0.510 3.013) 3.229 1.914 ( 0.561 -0.304 1.871) 1.977 1.956 ( -0.671 -0.997 -3.641) 3.834 1.983 ( 1.166 -6.204 2.169) 6.674 2.044 ( 1.350 1.937 1.562) 2.831 2.073 ( 2.901 2.895 -3.505) 5.393 2.131 ( 0.810 -3.736 2.574) 4.609 2.152 ( -0.909 -1.877 -1.490) 2.563 2.226 ( -0.604 2.790 4.524) 5.349 2.246 ( -2.518 0.208 2.872) 3.825 2.270 ( 1.488 1.882 0.356) 2.426 2.321 ( -2.100 4.403 1.143) 5.011 2.359 ( 2.682 0.750 4.898) 5.634 2.417 ( -0.349 4.581 -0.123) 4.596 2.460 ( -0.216 -1.963 -0.148) 1.980 2.501 ( 0.297 -2.647 0.954) 2.829 2.526 ( 1.430 2.928 0.391) 3.282 2.606 ( 1.841 -4.822 1.988) 5.531 2.670 ( -0.690 -0.918 1.281) 1.720 2.682 ( -1.197 -0.842 4.405) 4.642 2.798 ( 2.546 4.128 0.232) 4.856 2.864 ( -1.653 3.903 -2.902) 5.137 2.899 ( 1.450 -3.191 0.614) 3.558 2.959 ( 0.048 3.624 -3.229) 4.854 2.980 ( -1.686 -4.116 -2.584) 5.144 3.015 ( -1.045 -2.950 -0.823) 3.236 3.067 ( -3.211 0.858 -2.291) 4.037 3.093 ( -2.828 -1.880 -0.435) 3.423 3.166 ( -4.818 2.547 0.848) 5.516 3.199 ( -2.367 -0.270 1.021) 2.592 3.276 ( -2.194 2.452 -3.418) 4.745 3.315 ( 0.995 1.552 -2.976) 3.501 3.347 ( -3.334 -4.161 -1.488) 5.536 3.354 ( 2.560 -3.338 -1.037) 4.332 3.466 ( -1.236 1.548 0.409) 2.023 3.491 ( -0.647 -1.040 -0.580) 1.355 3.566 ( 3.411 1.827 3.011) 4.903 3.591 ( 3.875 -0.783 1.494) 4.226 3.644 ( 1.793 3.488 0.724) 3.988 3.706 ( -0.050 -3.139 -0.048) 3.139 3.811 ( 0.369 0.710 -4.294) 4.368 3.813 ( 0.352 0.678 -4.199) 4.268 3.900 ( -2.327 0.988 -3.492) 4.311 3.927 ( -1.891 -1.720 -3.250) 4.135 5.346 ( 7.383 0.148 3.681) 8.251 5.349 ( 7.473 -0.127 3.701) 8.341 5.487 ( 1.583 0.247 10.830) 10.948 5.491 ( 1.991 -0.260 11.659) 11.830 5.536 ( 2.062 0.192 0.272) 2.088 5.541 ( 2.118 -0.311 0.172) 2.147 5.590 ( 1.259 0.266 0.588) 1.414 5.596 ( 1.103 -0.416 1.119) 1.625 5.661 ( 6.636 0.623 -1.841) 6.915 5.671 ( 7.250 -0.495 -1.827) 7.493 5.898 ( -1.427 0.765 0.049) 1.620 5.917 ( -1.636 -1.438 0.115) 2.181 5.973 ( 0.257 1.685 0.053) 1.706 5.988 ( -0.796 0.193 -0.384) 0.904 6.002 ( 0.466 -0.738 0.276) 0.916 6.006 ( 0.688 -1.289 0.656) 1.601 6.042 ( 2.431 1.120 -0.687) 2.763 6.071 ( 2.372 -2.309 -0.096) 3.311 6.263 ( 2.752 3.331 0.174) 4.324 6.321 ( 1.176 -3.021 2.811) 4.291 6.383 ( 0.983 4.440 7.739) 8.976 6.445 ( -1.666 -2.252 1.038) 2.987 6.610 ( 1.594 -0.165 -4.304) 4.592 6.616 ( 1.252 -0.630 -4.255) 4.480 6.697 ( -0.086 1.068 -0.233) 1.096 6.709 ( 0.803 -0.329 -1.592) 1.813 6.844 ( -1.584 0.528 2.296) 2.839 6.861 ( -1.866 -1.297 2.399) 3.304 6.908 ( -0.256 1.507 4.147) 4.420 6.955 ( -0.629 -3.949 6.796) 7.885 7.346 ( -0.330 8.501 -4.739) 9.738 7.452 ( -3.256 -1.739 0.604) 3.740 7.572 ( -8.198 16.759 -8.627) 20.555 7.698 ( -4.112 -4.416 -7.320) 9.486 7.706 ( -3.897 -2.458 -7.296) 8.629 7.877 ( -12.967 -14.943 -21.486) 29.207 8.053 ( -1.292 3.164 -2.777) 4.404 8.087 ( -2.333 -0.809 -0.734) 2.576 8.327 ( -4.094 3.418 -6.962) 8.770 8.369 ( -4.584 -1.504 -8.572) 9.836 ======================= Grid point 65 (28/50) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 13.344 0.845 10.192) 16.812 1.073 ( 11.230 -4.209 8.828) 14.892 1.123 ( 10.440 3.575 10.821) 15.455 1.216 ( 8.442 -6.645 8.533) 13.720 1.417 ( 6.932 9.537 3.027) 12.172 1.509 ( 7.936 2.557 3.613) 9.087 1.556 ( 6.884 4.355 3.187) 8.747 1.611 ( 0.560 1.026 1.997) 2.314 1.740 ( 4.059 -2.586 3.911) 6.202 1.756 ( 6.964 -4.955 3.391) 9.195 1.772 ( 2.576 -3.318 2.665) 4.975 1.821 ( 3.354 -5.339 4.975) 8.032 1.859 ( 3.081 5.657 3.785) 7.471 1.927 ( -1.115 -1.227 2.181) 2.740 1.938 ( 3.403 -1.459 2.493) 4.464 1.984 ( -0.030 -6.480 -0.063) 6.480 2.088 ( -1.431 3.553 4.083) 5.599 2.118 ( 3.285 2.252 1.079) 4.127 2.146 ( 2.797 1.386 0.504) 3.162 2.189 ( -1.736 2.032 3.087) 4.083 2.230 ( 1.739 -3.428 2.862) 4.792 2.237 ( 6.518 -4.858 0.923) 8.181 2.297 ( 0.438 6.097 1.837) 6.382 2.321 ( 2.465 1.518 -5.553) 6.262 2.376 ( -1.718 4.176 -0.415) 4.535 2.405 ( -0.061 -0.967 -1.554) 1.832 2.448 ( 0.891 1.557 -0.973) 2.041 2.535 ( 0.642 2.755 1.883) 3.398 2.542 ( 3.226 -5.561 3.083) 7.129 2.622 ( -1.737 -3.481 2.800) 4.793 2.674 ( 0.402 -0.353 -2.207) 2.270 2.694 ( 2.120 -2.765 -2.580) 4.335 2.791 ( -2.282 6.263 2.032) 6.968 2.857 ( 0.165 3.580 -5.398) 6.480 2.876 ( -3.837 -3.093 1.185) 5.069 2.906 ( -2.959 -1.353 -6.497) 7.267 2.957 ( -1.865 1.645 -2.575) 3.580 2.989 ( -4.404 -1.172 -2.253) 5.083 3.044 ( 0.368 1.195 -2.148) 2.486 3.067 ( 0.486 -0.457 -1.381) 1.534 3.093 ( -2.058 2.199 -0.119) 3.015 3.147 ( -1.293 -3.791 2.182) 4.561 3.209 ( -4.070 1.547 -3.488) 5.578 3.258 ( -2.240 -3.220 -1.947) 4.379 3.336 ( -0.205 2.281 -1.731) 2.871 3.379 ( -0.690 -2.412 -1.328) 2.839 3.444 ( -1.475 1.715 -0.078) 2.263 3.474 ( -1.836 -1.655 -0.127) 2.475 3.623 ( 2.171 2.670 3.311) 4.775 3.658 ( 2.432 -1.155 2.889) 3.949 3.687 ( 2.583 1.429 1.892) 3.506 3.717 ( 1.746 -1.708 0.751) 2.555 3.807 ( -1.300 0.758 -0.889) 1.748 3.818 ( 0.035 -0.004 -0.235) 0.237 3.854 ( -1.769 0.633 0.167) 1.887 3.876 ( -2.736 -1.208 -0.521) 3.036 5.527 ( 3.873 0.366 7.955) 8.856 5.535 ( 6.551 -0.395 6.895) 9.519 5.545 ( 9.628 0.438 4.871) 10.799 5.556 ( 8.659 -0.798 5.110) 10.085 5.578 ( 2.552 0.385 1.876) 3.190 5.584 ( 2.425 -0.362 1.532) 2.891 5.628 ( 3.031 0.535 1.267) 3.328 5.636 ( 2.745 -0.439 1.984) 3.415 5.770 ( 3.271 1.069 3.829) 5.149 5.787 ( 3.224 -0.787 3.752) 5.009 5.875 ( -0.323 0.690 -0.674) 1.017 5.899 ( -0.535 -2.140 -0.447) 2.251 5.964 ( -0.958 0.835 -0.100) 1.275 5.984 ( -0.226 -0.379 -0.502) 0.668 6.000 ( 0.275 0.950 1.558) 1.845 6.030 ( 1.594 -1.764 1.593) 2.862 6.083 ( 1.248 1.664 1.137) 2.371 6.108 ( 1.621 -1.014 0.286) 1.933 6.326 ( 2.086 1.725 -1.751) 3.224 6.356 ( 2.247 -1.286 -2.284) 3.453 6.406 ( 0.682 3.160 0.472) 3.267 6.446 ( 3.073 -0.965 2.761) 4.243 6.609 ( -3.232 0.422 -2.751) 4.265 6.620 ( -2.905 -0.796 -2.804) 4.116 6.680 ( -0.812 0.978 0.760) 1.481 6.696 ( -1.029 -0.864 2.093) 2.488 6.829 ( 0.945 0.955 1.344) 1.900 6.857 ( 1.593 -2.229 1.462) 3.105 6.920 ( 1.846 1.702 1.855) 3.122 6.963 ( 2.424 -2.996 3.017) 4.894 7.319 ( -3.662 6.108 -3.988) 8.162 7.372 ( -3.608 1.239 -3.492) 5.171 7.412 ( -6.987 8.467 -6.205) 12.610 7.556 ( -11.628 -6.688 -11.848) 17.898 7.594 ( -7.650 -3.666 -6.733) 10.830 7.617 ( -9.631 -5.292 -8.822) 14.092 8.023 ( -1.993 1.819 -1.626) 3.150 8.042 ( -1.207 -0.302 -2.215) 2.541 8.238 ( -4.805 1.346 -4.597) 6.785 8.257 ( -6.269 -0.774 -6.186) 8.841 ======================= Grid point 66 (29/50) ======================= q-point: ( 0.38 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 11.389 1.094 7.078) 13.454 1.305 ( 11.714 -1.787 7.281) 13.908 1.334 ( 11.009 2.660 8.190) 13.976 1.394 ( 9.418 -3.320 5.504) 11.402 1.559 ( 5.291 4.256 3.616) 7.693 1.585 ( -2.698 4.254 3.144) 5.938 1.625 ( 0.489 -1.774 1.707) 2.511 1.646 ( 0.754 -0.516 4.528) 4.619 1.751 ( 0.992 2.229 3.277) 4.086 1.774 ( -1.291 1.678 3.721) 4.281 1.830 ( 2.329 -2.615 4.339) 5.576 1.855 ( 0.757 -6.752 3.173) 7.499 1.934 ( 4.565 -2.000 2.111) 5.413 1.956 ( -2.516 -3.820 1.331) 4.764 2.014 ( -1.159 2.624 4.018) 4.937 2.045 ( 4.801 4.034 3.195) 7.038 2.071 ( 2.959 -4.100 2.174) 5.504 2.133 ( 3.997 -5.391 1.718) 6.928 2.180 ( 0.143 1.992 2.358) 3.091 2.231 ( 2.204 -1.797 2.464) 3.763 2.273 ( 4.075 3.826 3.273) 6.478 2.323 ( 3.185 3.625 -2.045) 5.241 2.345 ( -0.021 4.660 0.494) 4.686 2.368 ( 4.036 0.386 -5.123) 6.533 2.406 ( 5.579 -2.458 -3.258) 6.913 2.435 ( 3.159 -0.967 -2.958) 4.434 2.476 ( 1.816 5.262 -0.809) 5.625 2.524 ( -1.830 2.113 0.177) 2.801 2.562 ( -4.630 -1.819 0.811) 5.040 2.599 ( 0.107 -5.346 -0.819) 5.409 2.668 ( -2.227 0.106 -5.292) 5.742 2.686 ( -3.188 -0.350 -4.536) 5.556 2.760 ( -1.389 0.617 -0.301) 1.549 2.790 ( 0.106 -1.649 -0.833) 1.850 2.851 ( 0.588 1.061 -4.600) 4.757 2.880 ( -0.808 -1.047 -4.725) 4.907 2.909 ( -2.874 1.911 -2.863) 4.485 2.920 ( -1.738 0.562 -3.992) 4.390 2.985 ( -4.901 0.680 -4.910) 6.970 3.018 ( -5.184 -2.433 -5.079) 7.654 3.126 ( 4.205 2.058 3.721) 5.980 3.167 ( 2.528 -1.644 2.182) 3.722 3.183 ( 2.531 4.171 -3.115) 5.789 3.273 ( 2.249 -4.699 -0.481) 5.232 3.305 ( -2.752 1.367 0.485) 3.111 3.339 ( -3.221 -1.933 0.354) 3.773 3.381 ( -5.411 1.583 -0.903) 5.710 3.409 ( -3.896 -1.354 -0.568) 4.164 3.658 ( 1.709 2.113 3.454) 4.395 3.690 ( 1.337 -1.399 2.956) 3.533 3.741 ( 0.978 1.105 1.342) 1.995 3.760 ( 0.223 0.538 2.541) 2.607 3.774 ( 1.498 -0.447 3.738) 4.051 3.788 ( -2.285 -1.696 2.478) 3.774 3.833 ( -0.482 1.330 3.530) 3.803 3.852 ( -0.516 -0.622 3.383) 3.478 5.588 ( 2.913 0.337 3.392) 4.484 5.596 ( 2.366 -0.584 2.041) 3.179 5.627 ( 2.140 -0.046 3.614) 4.200 5.628 ( 2.509 -0.203 4.700) 5.331 5.652 ( 2.162 0.966 4.989) 5.523 5.667 ( 1.635 -0.710 4.444) 4.788 5.774 ( -0.529 0.417 7.506) 7.536 5.782 ( -1.504 -0.339 6.983) 7.151 5.806 ( 8.620 0.738 3.422) 9.304 5.817 ( 10.657 -0.617 3.192) 11.142 5.888 ( 0.577 -0.041 0.200) 0.612 5.901 ( 1.338 -1.689 -0.292) 2.175 5.964 ( 1.739 0.075 1.562) 2.339 5.973 ( 1.238 -0.789 0.537) 1.564 6.022 ( 1.332 2.895 1.562) 3.549 6.062 ( 1.572 -0.830 2.654) 3.194 6.101 ( 1.104 -0.102 2.558) 2.788 6.134 ( 1.034 -2.883 1.419) 3.376 6.330 ( -0.476 5.824 -1.131) 5.951 6.376 ( -2.683 6.067 -0.352) 6.643 6.423 ( -1.208 -3.697 -1.087) 4.039 6.443 ( -5.965 -1.841 -0.233) 6.247 6.476 ( -7.069 1.684 0.618) 7.293 6.546 ( -0.820 -5.970 -0.909) 6.094 6.705 ( 4.265 2.663 0.884) 5.105 6.734 ( 3.935 -1.002 0.867) 4.153 6.845 ( -0.148 1.150 0.910) 1.473 6.884 ( 0.034 -3.667 0.944) 3.787 7.000 ( 6.139 3.806 -1.138) 7.312 7.064 ( 7.434 -2.864 -2.372) 8.312 7.206 ( -5.962 10.441 -3.078) 12.411 7.305 ( -4.369 0.826 -7.875) 9.043 7.323 ( -2.698 0.362 -8.047) 8.495 7.355 ( -6.026 -3.434 -8.054) 10.629 7.421 ( -9.248 -1.780 -6.063) 11.201 7.451 ( -8.357 -6.751 -6.598) 12.607 7.997 ( 0.026 3.362 -1.414) 3.647 8.045 ( 1.190 -1.945 -3.232) 3.956 8.129 ( -5.834 1.610 -4.301) 7.425 8.155 ( -4.159 -1.213 -3.870) 5.809 ======================= Grid point 67 (30/50) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -7.151 2.941 4.501) 8.947 1.466 ( 7.151 2.941 4.501) 8.947 1.501 ( -5.378 -0.226 5.525) 7.714 1.501 ( 5.378 -0.226 5.525) 7.714 1.545 ( -5.500 -0.030 5.520) 7.793 1.545 ( 5.500 -0.030 5.520) 7.793 1.573 ( -6.334 -1.654 3.873) 7.607 1.573 ( 6.334 -1.654 3.873) 7.607 1.797 ( -4.522 1.559 3.975) 6.220 1.797 ( 4.522 1.559 3.975) 6.220 1.866 ( -3.071 -4.153 2.350) 5.675 1.866 ( 3.071 -4.153 2.350) 5.675 1.928 ( -3.301 3.251 4.893) 6.738 1.928 ( 3.301 3.251 4.893) 6.738 2.020 ( -3.839 -5.301 3.363) 7.358 2.020 ( 3.839 -5.301 3.363) 7.358 2.151 ( -3.039 3.635 1.953) 5.125 2.151 ( 3.039 3.635 1.953) 5.125 2.241 ( -2.915 -6.010 1.601) 6.868 2.241 ( 2.915 -6.010 1.601) 6.868 2.357 ( -2.404 7.617 -2.248) 8.298 2.357 ( 2.404 7.617 -2.248) 8.298 2.400 ( -6.656 2.278 0.413) 7.047 2.400 ( 6.656 2.278 0.413) 7.047 2.444 ( -4.578 -0.343 -2.520) 5.237 2.444 ( 4.578 -0.343 -2.520) 5.237 2.493 ( -1.820 -4.727 -4.398) 6.709 2.493 ( 1.820 -4.727 -4.398) 6.709 2.559 ( -5.264 2.703 -2.397) 6.384 2.559 ( 5.264 2.703 -2.397) 6.384 2.608 ( -3.616 -1.879 -3.330) 5.263 2.608 ( 3.616 -1.879 -3.330) 5.263 2.806 ( -3.656 3.932 -2.530) 5.935 2.806 ( 3.656 3.932 -2.530) 5.935 2.869 ( -2.463 -2.240 -4.163) 5.331 2.869 ( 2.463 -2.240 -4.163) 5.331 2.889 ( -2.137 1.171 -3.948) 4.640 2.889 ( 2.137 1.171 -3.948) 4.640 2.930 ( -2.552 -2.768 -5.840) 6.948 2.930 ( 2.552 -2.768 -5.840) 6.948 3.220 ( -4.823 1.777 3.182) 6.045 3.220 ( 4.823 1.777 3.182) 6.045 3.253 ( -5.011 -1.169 1.586) 5.384 3.253 ( 5.011 -1.169 1.586) 5.384 3.265 ( -4.866 2.945 -1.115) 5.795 3.265 ( 4.866 2.945 -1.115) 5.795 3.334 ( -3.356 -3.732 -0.731) 5.072 3.334 ( 3.356 -3.732 -0.731) 5.072 3.696 ( -2.005 1.777 2.607) 3.738 3.696 ( 2.005 1.777 2.607) 3.738 3.731 ( -2.173 -1.983 2.625) 3.943 3.731 ( 2.173 -1.983 2.625) 3.943 3.805 ( -1.432 1.784 4.816) 5.332 3.805 ( 1.432 1.784 4.816) 5.332 3.831 ( -1.465 -1.083 4.500) 4.855 3.831 ( 1.465 -1.083 4.500) 4.855 5.632 ( -1.379 0.160 0.383) 1.440 5.632 ( 1.379 0.160 0.383) 1.440 5.635 ( -1.285 -0.248 0.287) 1.340 5.635 ( 1.285 -0.248 0.287) 1.340 5.718 ( -3.607 0.075 10.345) 10.956 5.718 ( 3.607 0.075 10.345) 10.956 5.719 ( -3.548 -0.070 9.509) 10.149 5.719 ( 3.548 -0.070 9.509) 10.149 5.883 ( -0.292 0.994 0.228) 1.061 5.883 ( 0.292 0.994 0.228) 1.061 5.913 ( -0.363 -2.482 0.228) 2.519 5.913 ( 0.363 -2.482 0.228) 2.519 6.027 ( -1.638 3.124 2.129) 4.120 6.027 ( 1.638 3.124 2.129) 4.120 6.084 ( -2.865 -3.634 2.107) 5.085 6.084 ( 2.865 -3.634 2.107) 5.085 6.192 ( -9.753 1.555 2.818) 10.270 6.192 ( 9.753 1.555 2.818) 10.270 6.216 ( -8.351 -1.455 3.416) 9.140 6.216 ( 8.351 -1.455 3.416) 9.140 6.371 ( -2.784 7.862 -0.201) 8.343 6.371 ( 2.784 7.862 -0.201) 8.343 6.502 ( -3.441 -6.762 -1.869) 7.814 6.502 ( 3.441 -6.762 -1.869) 7.814 6.811 ( -3.268 0.249 0.659) 3.344 6.811 ( 3.268 0.249 0.659) 3.344 6.825 ( -5.809 -1.430 0.592) 6.012 6.825 ( 5.809 -1.430 0.592) 6.012 7.119 ( -4.332 10.047 -2.778) 11.288 7.119 ( 4.332 10.047 -2.778) 11.288 7.226 ( -7.926 -0.564 -6.353) 10.174 7.226 ( 7.926 -0.564 -6.353) 10.174 7.269 ( -3.395 -0.232 -7.405) 8.150 7.269 ( 3.395 -0.232 -7.405) 8.150 7.333 ( -2.070 -8.208 -7.075) 11.032 7.333 ( 2.070 -8.208 -7.075) 11.032 8.033 ( -3.555 3.421 -2.647) 5.599 8.033 ( 3.555 3.421 -2.647) 5.599 8.086 ( -2.853 -2.338 -3.531) 5.106 8.086 ( 2.853 -2.338 -3.531) 5.106 ======================= Grid point 81 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 0.000 0.000 12.162) 12.162 1.015 ( 0.000 0.000 14.579) 14.579 1.154 ( 0.000 0.000 0.510) 0.510 1.241 ( 0.000 0.000 5.555) 5.555 1.245 ( 0.000 0.000 3.407) 3.407 1.374 ( 0.000 0.000 0.382) 0.382 1.403 ( 0.000 0.000 9.699) 9.699 1.652 ( 0.000 0.000 1.434) 1.434 1.659 ( 0.000 0.000 -0.800) 0.800 1.667 ( 0.000 0.000 2.905) 2.905 1.705 ( 0.000 0.000 -1.415) 1.415 1.838 ( 0.000 0.000 0.135) 0.135 1.854 ( 0.000 0.000 0.996) 0.996 1.916 ( 0.000 0.000 2.052) 2.052 1.938 ( 0.000 0.000 -3.266) 3.266 1.977 ( 0.000 0.000 -3.053) 3.053 2.118 ( 0.000 0.000 10.556) 10.556 2.120 ( 0.000 0.000 -0.658) 0.658 2.161 ( 0.000 0.000 1.402) 1.402 2.224 ( 0.000 0.000 1.204) 1.204 2.242 ( 0.000 0.000 -0.227) 0.227 2.281 ( 0.000 0.000 6.337) 6.337 2.301 ( 0.000 0.000 2.912) 2.912 2.330 ( 0.000 0.000 2.539) 2.539 2.428 ( 0.000 0.000 11.302) 11.302 2.450 ( 0.000 0.000 0.366) 0.366 2.471 ( 0.000 0.000 -1.689) 1.689 2.489 ( 0.000 0.000 -0.355) 0.355 2.567 ( 0.000 0.000 -5.477) 5.477 2.668 ( 0.000 0.000 9.212) 9.212 2.700 ( 0.000 0.000 3.729) 3.729 2.742 ( 0.000 0.000 -4.252) 4.252 2.783 ( 0.000 0.000 0.743) 0.743 2.910 ( 0.000 0.000 9.211) 9.211 2.931 ( 0.000 0.000 0.903) 0.903 2.942 ( 0.000 0.000 -0.401) 0.401 2.960 ( 0.000 0.000 -2.634) 2.634 2.989 ( 0.000 0.000 -4.325) 4.325 3.086 ( 0.000 0.000 -4.116) 4.116 3.107 ( 0.000 0.000 2.405) 2.405 3.127 ( 0.000 0.000 -2.261) 2.261 3.210 ( 0.000 0.000 -1.911) 1.911 3.217 ( 0.000 0.000 -3.047) 3.047 3.335 ( 0.000 0.000 3.449) 3.449 3.353 ( 0.000 0.000 1.962) 1.962 3.442 ( 0.000 0.000 0.193) 0.193 3.447 ( 0.000 0.000 -9.375) 9.375 3.469 ( 0.000 0.000 -1.991) 1.991 3.523 ( 0.000 0.000 -1.613) 1.613 3.581 ( 0.000 0.000 4.344) 4.344 3.607 ( 0.000 0.000 5.521) 5.521 3.657 ( 0.000 0.000 -7.113) 7.113 3.716 ( 0.000 0.000 -0.784) 0.784 3.746 ( 0.000 0.000 0.354) 0.354 3.821 ( 0.000 0.000 -5.371) 5.371 3.859 ( 0.000 0.000 -6.258) 6.258 5.349 ( 0.000 0.000 4.306) 4.306 5.352 ( 0.000 0.000 4.318) 4.318 5.507 ( 0.000 0.000 -2.502) 2.502 5.516 ( 0.000 0.000 -3.690) 3.690 5.522 ( 0.000 0.000 -0.747) 0.747 5.524 ( 0.000 0.000 0.164) 0.164 5.575 ( 0.000 0.000 0.066) 0.066 5.583 ( 0.000 0.000 0.069) 0.069 5.735 ( 0.000 0.000 14.502) 14.502 5.750 ( 0.000 0.000 14.064) 14.064 5.913 ( 0.000 0.000 1.988) 1.988 5.973 ( 0.000 0.000 0.001) 0.001 5.979 ( 0.000 0.000 0.197) 0.197 5.982 ( 0.000 0.000 0.483) 0.483 5.990 ( 0.000 0.000 -0.474) 0.474 6.001 ( 0.000 0.000 -0.008) 0.008 6.002 ( 0.000 0.000 -0.227) 0.227 6.078 ( 0.000 0.000 -5.275) 5.275 6.149 ( 0.000 0.000 0.915) 0.915 6.270 ( 0.000 0.000 -9.588) 9.588 6.327 ( 0.000 0.000 -8.031) 8.031 6.389 ( 0.000 0.000 -5.709) 5.709 6.590 ( 0.000 0.000 0.331) 0.331 6.650 ( 0.000 0.000 -2.366) 2.366 6.660 ( 0.000 0.000 11.176) 11.176 6.776 ( 0.000 0.000 6.874) 6.874 6.893 ( 0.000 0.000 0.130) 0.130 6.895 ( 0.000 0.000 2.054) 2.054 7.008 ( 0.000 0.000 3.106) 3.106 7.065 ( 0.000 0.000 -8.738) 8.738 7.221 ( 0.000 0.000 8.804) 8.804 7.512 ( 0.000 0.000 -2.271) 2.271 7.519 ( 0.000 0.000 4.723) 4.723 7.605 ( 0.000 0.000 -16.804) 16.804 7.607 ( 0.000 0.000 -8.522) 8.522 7.754 ( 0.000 0.000 -8.193) 8.193 7.952 ( 0.000 0.000 0.297) 0.297 8.128 ( 0.000 0.000 -0.421) 0.421 8.243 ( 0.000 0.000 -8.102) 8.102 8.252 ( 0.000 0.000 -2.803) 2.803 ======================= Grid point 82 (32/50) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 11.001 0.000 10.741) 15.375 1.076 ( 5.931 0.000 12.847) 14.150 1.215 ( 6.260 0.000 3.007) 6.945 1.228 ( 0.095 0.000 4.806) 4.807 1.296 ( 5.020 0.000 4.738) 6.903 1.424 ( 4.869 0.000 0.026) 4.869 1.478 ( 6.157 0.000 9.403) 11.239 1.624 ( -1.439 0.000 1.143) 1.837 1.709 ( 3.045 0.000 0.452) 3.079 1.726 ( 5.598 0.000 1.890) 5.908 1.745 ( 4.406 0.000 -4.514) 6.308 1.813 ( -0.554 0.000 -1.822) 1.904 1.902 ( 2.665 0.000 5.852) 6.430 1.915 ( -0.121 0.000 -0.358) 0.378 1.944 ( 3.373 0.000 -3.920) 5.171 2.035 ( 3.654 0.000 -1.786) 4.067 2.107 ( -0.089 0.000 8.954) 8.955 2.116 ( 0.662 0.000 3.866) 3.922 2.177 ( 0.664 0.000 0.681) 0.951 2.234 ( -4.420 0.000 3.003) 5.344 2.240 ( -0.177 0.000 -0.248) 0.305 2.278 ( 3.030 0.000 0.751) 3.122 2.292 ( 0.385 0.000 7.016) 7.027 2.320 ( 0.038 0.000 0.316) 0.318 2.378 ( -5.258 0.000 3.257) 6.185 2.440 ( -0.308 0.000 5.331) 5.340 2.462 ( -1.397 0.000 -1.088) 1.770 2.476 ( -1.998 0.000 -0.711) 2.120 2.580 ( 1.045 0.000 -6.123) 6.212 2.682 ( 0.095 0.000 3.909) 3.910 2.700 ( 0.317 0.000 -1.886) 1.913 2.718 ( 0.131 0.000 2.138) 2.142 2.773 ( -0.141 0.000 1.676) 1.682 2.825 ( -6.313 0.000 3.595) 7.265 2.909 ( -2.859 0.000 1.255) 3.123 2.936 ( -3.352 0.000 -1.209) 3.563 2.960 ( -0.146 0.000 -2.390) 2.395 3.006 ( 2.394 0.000 0.540) 2.454 3.072 ( -1.430 0.000 -2.589) 2.958 3.081 ( -1.863 0.000 0.879) 2.060 3.104 ( -4.430 0.000 -2.446) 5.061 3.206 ( -0.801 0.000 2.812) 2.924 3.226 ( 1.366 0.000 -3.422) 3.684 3.273 ( -4.237 0.000 1.805) 4.606 3.351 ( -2.316 0.000 -1.082) 2.557 3.410 ( 0.092 0.000 -3.237) 3.238 3.418 ( -2.897 0.000 -2.384) 3.752 3.460 ( 0.261 0.000 -2.478) 2.491 3.578 ( 4.050 0.000 0.946) 4.159 3.609 ( 3.017 0.000 0.486) 3.056 3.655 ( 4.085 0.000 4.488) 6.069 3.707 ( 3.567 0.000 -4.979) 6.125 3.727 ( -1.235 0.000 -1.722) 2.119 3.770 ( 3.819 0.000 1.404) 4.069 3.833 ( 1.479 0.000 -2.443) 2.856 3.861 ( -0.066 0.000 -5.161) 5.161 5.426 ( 7.560 0.000 4.553) 8.825 5.431 ( 7.729 0.000 4.493) 8.940 5.535 ( 1.997 0.000 0.059) 1.998 5.547 ( 2.093 0.000 0.172) 2.100 5.578 ( 0.951 0.000 0.289) 0.994 5.589 ( 1.500 0.000 -0.334) 1.537 5.599 ( 7.779 0.000 -3.601) 8.572 5.619 ( 7.875 0.000 -3.421) 8.586 5.756 ( 2.008 0.000 14.271) 14.411 5.764 ( 1.406 0.000 13.015) 13.091 5.910 ( -1.070 0.000 1.655) 1.971 5.938 ( -0.800 0.000 0.732) 1.085 5.970 ( -0.001 0.000 1.178) 1.178 5.978 ( -1.059 0.000 -0.468) 1.158 6.011 ( -0.246 0.000 -1.046) 1.074 6.012 ( 2.034 0.000 -0.542) 2.105 6.032 ( 2.863 0.000 0.961) 3.020 6.128 ( 4.490 0.000 -5.010) 6.728 6.143 ( -0.665 0.000 1.064) 1.255 6.297 ( 2.506 0.000 -8.666) 9.021 6.313 ( -1.344 0.000 -6.061) 6.209 6.408 ( 1.754 0.000 -6.945) 7.163 6.590 ( -0.236 0.000 0.793) 0.827 6.660 ( 0.081 0.000 10.409) 10.409 6.661 ( 0.818 0.000 -2.325) 2.465 6.763 ( -0.970 0.000 5.523) 5.607 6.888 ( -0.692 0.000 -0.247) 0.735 6.895 ( 0.066 0.000 2.901) 2.902 6.988 ( -1.705 0.000 3.771) 4.139 7.068 ( 0.252 0.000 -8.521) 8.525 7.191 ( -2.879 0.000 7.710) 8.230 7.454 ( -6.060 0.000 3.108) 6.810 7.460 ( -5.241 0.000 -2.109) 5.649 7.533 ( -6.738 0.000 -13.386) 14.986 7.569 ( -3.890 0.000 -9.475) 10.243 7.689 ( -6.291 0.000 -7.018) 9.425 7.954 ( 0.223 0.000 -0.180) 0.286 8.102 ( -2.543 0.000 -0.189) 2.550 8.208 ( -3.326 0.000 -7.017) 7.765 8.228 ( -2.397 0.000 -3.342) 4.112 ======================= Grid point 83 (33/50) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 8.767 0.000 9.094) 12.632 1.272 ( 10.621 0.000 8.648) 13.696 1.286 ( 6.039 0.000 5.748) 8.337 1.357 ( 6.639 0.000 4.821) 8.205 1.445 ( 10.153 0.000 4.553) 11.127 1.550 ( 7.373 0.000 -0.577) 7.396 1.601 ( 0.975 0.000 1.223) 1.564 1.620 ( 5.836 0.000 8.155) 10.028 1.752 ( 1.858 0.000 -1.510) 2.394 1.808 ( 0.201 0.000 -1.827) 1.838 1.857 ( 5.500 0.000 -1.130) 5.615 1.865 ( 6.612 0.000 -0.023) 6.612 1.957 ( 3.766 0.000 0.806) 3.851 1.958 ( 4.249 0.000 1.757) 4.598 2.031 ( 2.626 0.000 0.210) 2.634 2.093 ( 2.178 0.000 4.004) 4.558 2.123 ( 1.468 0.000 4.929) 5.143 2.151 ( 3.037 0.000 6.875) 7.516 2.179 ( 1.151 0.000 0.640) 1.317 2.191 ( 1.539 0.000 -3.155) 3.511 2.238 ( 0.132 0.000 -0.000) 0.132 2.286 ( -3.607 0.000 4.746) 5.961 2.296 ( 0.322 0.000 3.728) 3.742 2.321 ( 1.167 0.000 1.629) 2.004 2.349 ( 2.110 0.000 0.915) 2.300 2.413 ( -1.227 0.000 1.066) 1.625 2.420 ( -2.245 0.000 0.204) 2.254 2.435 ( -1.745 0.000 -2.105) 2.735 2.585 ( -0.685 0.000 -7.366) 7.398 2.648 ( -2.779 0.000 -1.507) 3.161 2.667 ( -2.139 0.000 -8.458) 8.725 2.690 ( -6.672 0.000 -0.307) 6.679 2.793 ( 0.274 0.000 2.978) 2.990 2.798 ( 2.824 0.000 5.596) 6.268 2.828 ( -3.173 0.000 -1.346) 3.447 2.890 ( -2.014 0.000 0.025) 2.014 2.905 ( -5.347 0.000 -2.955) 6.109 2.965 ( -6.575 0.000 0.550) 6.598 2.986 ( -4.021 0.000 -3.149) 5.107 3.032 ( -3.399 0.000 -0.738) 3.479 3.096 ( 3.915 0.000 3.326) 5.138 3.157 ( -5.493 0.000 -0.131) 5.494 3.212 ( -1.002 0.000 -0.367) 1.067 3.273 ( 2.072 0.000 -0.327) 2.097 3.281 ( -1.000 0.000 -2.806) 2.979 3.370 ( -1.729 0.000 -2.328) 2.899 3.420 ( -0.862 0.000 -0.124) 0.870 3.470 ( -1.401 0.000 -1.525) 2.071 3.647 ( 2.993 0.000 2.489) 3.893 3.694 ( 5.269 0.000 0.782) 5.327 3.723 ( 2.271 0.000 2.781) 3.591 3.735 ( 3.274 0.000 -0.233) 3.283 3.765 ( 2.086 0.000 -2.308) 3.111 3.844 ( -1.730 0.000 -2.850) 3.334 3.846 ( 3.557 0.000 2.521) 4.360 3.876 ( 2.507 0.000 0.737) 2.613 5.573 ( 1.768 0.000 0.731) 1.913 5.583 ( 2.202 0.000 0.431) 2.244 5.596 ( 3.177 0.000 1.184) 3.390 5.612 ( 2.033 0.000 -0.160) 2.040 5.636 ( 12.425 0.000 4.572) 13.240 5.641 ( 9.392 0.000 3.184) 9.917 5.780 ( 9.339 0.000 -1.177) 9.413 5.797 ( 2.209 0.000 8.611) 8.890 5.804 ( 8.180 0.000 -1.600) 8.335 5.810 ( 3.514 0.000 13.087) 13.550 5.876 ( -1.583 0.000 1.017) 1.882 5.943 ( -0.769 0.000 1.796) 1.953 5.963 ( 1.211 0.000 2.044) 2.376 5.977 ( 0.556 0.000 1.727) 1.814 6.006 ( 0.183 0.000 -1.309) 1.322 6.058 ( 2.512 0.000 -1.039) 2.719 6.108 ( 4.689 0.000 2.806) 5.464 6.126 ( -0.844 0.000 0.933) 1.258 6.230 ( 5.531 0.000 -4.912) 7.397 6.278 ( -2.140 0.000 -3.344) 3.970 6.356 ( 3.057 0.000 -6.389) 7.083 6.443 ( 1.252 0.000 -7.127) 7.236 6.568 ( -2.258 0.000 1.016) 2.476 6.655 ( -2.133 0.000 -1.456) 2.583 6.669 ( 1.034 0.000 8.457) 8.520 6.756 ( 0.441 0.000 3.627) 3.654 6.867 ( -0.890 0.000 1.460) 1.710 6.902 ( 0.712 0.000 1.368) 1.542 6.963 ( -0.429 0.000 3.876) 3.899 7.064 ( -1.044 0.000 -4.349) 4.472 7.126 ( -3.110 0.000 0.483) 3.147 7.306 ( -8.507 0.000 -3.602) 9.238 7.315 ( -9.077 0.000 -2.011) 9.297 7.379 ( -7.572 0.000 -4.948) 9.045 7.464 ( -6.461 0.000 -10.229) 12.099 7.527 ( -9.681 0.000 -6.078) 11.431 7.962 ( 0.568 0.000 -1.131) 1.266 8.040 ( -3.285 0.000 0.282) 3.297 8.124 ( -4.869 0.000 -5.469) 7.323 8.166 ( -3.659 0.000 -3.410) 5.002 ======================= Grid point 84 (34/50) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 7.229 0.000 5.429) 9.041 1.451 ( 8.972 0.000 4.666) 10.113 1.462 ( 8.740 0.000 6.146) 10.685 1.487 ( 6.864 0.000 3.716) 7.805 1.592 ( -0.841 0.000 2.885) 3.005 1.628 ( 5.416 0.000 2.989) 6.186 1.668 ( 4.047 0.000 1.505) 4.318 1.711 ( 0.285 0.000 0.744) 0.796 1.784 ( -1.184 0.000 1.492) 1.905 1.825 ( 6.374 0.000 5.904) 8.689 1.962 ( 5.249 0.000 -5.151) 7.354 1.981 ( 5.387 0.000 5.949) 8.026 2.003 ( -0.285 0.000 1.687) 1.711 2.009 ( -2.145 0.000 3.613) 4.202 2.066 ( 5.189 0.000 4.918) 7.149 2.144 ( 1.745 0.000 1.879) 2.564 2.146 ( 1.260 0.000 6.230) 6.356 2.192 ( -0.245 0.000 -1.194) 1.218 2.211 ( -1.187 0.000 0.895) 1.486 2.269 ( 5.284 0.000 -2.608) 5.892 2.276 ( 4.663 0.000 -1.952) 5.055 2.283 ( -2.079 0.000 3.351) 3.943 2.283 ( 1.058 0.000 2.515) 2.729 2.333 ( 4.379 0.000 5.115) 6.734 2.369 ( -0.329 0.000 -0.707) 0.780 2.405 ( -0.002 0.000 0.083) 0.083 2.421 ( 0.613 0.000 -6.208) 6.238 2.442 ( 4.246 0.000 -0.895) 4.340 2.551 ( -3.013 0.000 -7.168) 7.776 2.569 ( -5.573 0.000 -0.449) 5.591 2.588 ( -3.192 0.000 -2.344) 3.960 2.595 ( -5.546 0.000 -7.596) 9.405 2.745 ( -7.247 0.000 -1.292) 7.361 2.766 ( 0.022 0.000 0.573) 0.573 2.782 ( -1.174 0.000 -4.097) 4.262 2.825 ( 0.380 0.000 -0.805) 0.890 2.851 ( -1.561 0.000 -2.537) 2.978 2.875 ( -6.250 0.000 -0.148) 6.252 2.901 ( -4.413 0.000 -3.489) 5.626 2.942 ( -7.342 0.000 -4.172) 8.445 3.118 ( 4.392 0.000 2.969) 5.301 3.187 ( 4.943 0.000 3.442) 6.023 3.221 ( 1.847 0.000 1.320) 2.271 3.291 ( 0.533 0.000 -3.607) 3.646 3.298 ( -0.029 0.000 0.411) 0.412 3.341 ( -1.697 0.000 -0.875) 1.909 3.374 ( -3.434 0.000 0.900) 3.550 3.412 ( -2.958 0.000 -0.784) 3.060 3.694 ( 1.808 0.000 2.783) 3.319 3.749 ( 0.551 0.000 1.720) 1.806 3.776 ( -1.018 0.000 0.708) 1.240 3.801 ( 5.101 0.000 2.844) 5.840 3.806 ( -1.409 0.000 -1.248) 1.882 3.823 ( 4.378 0.000 1.870) 4.761 3.899 ( 1.628 0.000 3.258) 3.642 3.914 ( 1.032 0.000 2.217) 2.446 5.607 ( 1.775 0.000 0.535) 1.854 5.612 ( 1.223 0.000 0.687) 1.403 5.629 ( 1.027 0.000 -0.455) 1.123 5.641 ( 0.689 0.000 -0.544) 0.878 5.809 ( 1.450 0.000 1.749) 2.272 5.821 ( 0.511 0.000 3.292) 3.332 5.870 ( 5.275 0.000 10.478) 11.731 5.873 ( 3.143 0.000 1.778) 3.611 5.886 ( 8.262 0.000 4.389) 9.356 5.918 ( 1.037 0.000 -0.722) 1.264 5.935 ( 3.775 0.000 5.361) 6.557 5.935 ( 5.411 0.000 5.554) 7.754 5.992 ( 1.423 0.000 0.916) 1.692 6.028 ( 1.812 0.000 2.262) 2.899 6.037 ( 6.734 0.000 6.128) 9.105 6.092 ( 0.298 0.000 1.045) 1.087 6.137 ( 2.877 0.000 -2.205) 3.624 6.208 ( 5.215 0.000 4.423) 6.837 6.234 ( -2.001 0.000 -0.348) 2.031 6.321 ( 1.908 0.000 -2.526) 3.165 6.404 ( 2.360 0.000 -3.873) 4.536 6.423 ( -4.191 0.000 -4.511) 6.158 6.488 ( -5.950 0.000 2.329) 6.390 6.588 ( -3.764 0.000 -2.264) 4.392 6.718 ( 4.671 0.000 5.929) 7.548 6.776 ( 1.824 0.000 2.762) 3.310 6.860 ( -0.585 0.000 1.817) 1.908 6.927 ( 1.973 0.000 -1.784) 2.660 6.978 ( 1.845 0.000 1.673) 2.490 7.043 ( -0.030 0.000 -1.761) 1.761 7.051 ( -7.062 0.000 -3.999) 8.116 7.144 ( -5.958 0.000 -6.324) 8.688 7.151 ( -5.905 0.000 -6.290) 8.627 7.271 ( -3.309 0.000 -3.260) 4.645 7.316 ( -9.338 0.000 -7.574) 12.024 7.347 ( -6.646 0.000 -8.054) 10.442 7.967 ( -0.526 0.000 -0.055) 0.529 8.001 ( 0.295 0.000 -1.737) 1.762 8.031 ( -4.193 0.000 -3.056) 5.188 8.094 ( -3.488 0.000 -3.511) 4.949 ======================= Grid point 85 (35/50) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -4.038 0.000 2.926) 4.987 1.503 ( 4.038 0.000 2.926) 4.987 1.598 ( -3.826 0.000 3.826) 5.411 1.598 ( 3.826 0.000 3.826) 5.411 1.631 ( -5.302 0.000 1.805) 5.600 1.631 ( 5.302 0.000 1.805) 5.600 1.646 ( -5.908 0.000 3.505) 6.869 1.646 ( 5.908 0.000 3.505) 6.869 1.885 ( -7.833 0.000 4.012) 8.801 1.885 ( 7.833 0.000 4.012) 8.801 1.945 ( -4.942 0.000 4.559) 6.724 1.945 ( 4.942 0.000 4.559) 6.724 2.089 ( -4.865 0.000 7.939) 9.311 2.089 ( 4.865 0.000 7.939) 9.311 2.107 ( -5.747 0.000 -2.167) 6.142 2.107 ( 5.747 0.000 -2.167) 6.142 2.183 ( -4.808 0.000 2.782) 5.555 2.183 ( 4.808 0.000 2.782) 5.555 2.194 ( -1.249 0.000 1.296) 1.800 2.194 ( 1.249 0.000 1.296) 1.800 2.339 ( -1.996 0.000 -0.635) 2.095 2.339 ( 1.996 0.000 -0.635) 2.095 2.346 ( -2.535 0.000 -1.135) 2.778 2.346 ( 2.535 0.000 -1.135) 2.778 2.441 ( -6.212 0.000 -4.656) 7.763 2.441 ( 6.212 0.000 -4.656) 7.763 2.452 ( -5.359 0.000 0.862) 5.428 2.452 ( 5.359 0.000 0.862) 5.428 2.479 ( -4.265 0.000 -6.557) 7.822 2.479 ( 4.265 0.000 -6.557) 7.822 2.527 ( -2.990 0.000 -1.494) 3.342 2.527 ( 2.990 0.000 -1.494) 3.342 2.730 ( -5.603 0.000 -1.291) 5.750 2.730 ( 5.603 0.000 -1.291) 5.750 2.811 ( -3.630 0.000 -1.784) 4.045 2.811 ( 3.630 0.000 -1.784) 4.045 2.820 ( -3.941 0.000 -6.423) 7.536 2.820 ( 3.941 0.000 -6.423) 7.536 2.835 ( -0.826 0.000 -2.267) 2.413 2.835 ( 0.826 0.000 -2.267) 2.413 3.231 ( -5.790 0.000 0.790) 5.844 3.231 ( 5.790 0.000 0.790) 5.844 3.265 ( -2.954 0.000 2.317) 3.755 3.265 ( 2.954 0.000 2.317) 3.755 3.287 ( -3.893 0.000 0.550) 3.932 3.287 ( 3.893 0.000 0.550) 3.932 3.364 ( -1.952 0.000 -0.575) 2.034 3.364 ( 1.952 0.000 -0.575) 2.035 3.727 ( -1.795 0.000 2.171) 2.817 3.727 ( 1.795 0.000 2.171) 2.817 3.782 ( -1.232 0.000 0.539) 1.345 3.782 ( 1.232 0.000 0.539) 1.345 3.868 ( -0.817 0.000 3.167) 3.270 3.868 ( 0.817 0.000 3.167) 3.270 3.914 ( -0.566 0.000 2.962) 3.016 3.914 ( 0.566 0.000 2.962) 3.016 5.632 ( -0.674 0.000 0.090) 0.680 5.632 ( 0.674 0.000 0.090) 0.680 5.637 ( -0.999 0.000 -0.126) 1.007 5.637 ( 0.999 0.000 -0.126) 1.007 5.814 ( -0.264 0.000 0.880) 0.918 5.814 ( 0.264 0.000 0.880) 0.918 5.904 ( -1.023 0.000 0.934) 1.385 5.904 ( 1.023 0.000 0.934) 1.385 5.926 ( -1.701 0.000 8.673) 8.838 5.926 ( 1.701 0.000 8.673) 8.838 6.020 ( -2.515 0.000 7.222) 7.647 6.020 ( 2.515 0.000 7.222) 7.647 6.024 ( -0.437 0.000 2.423) 2.462 6.024 ( 0.437 0.000 2.423) 2.462 6.135 ( -3.978 0.000 -0.449) 4.003 6.135 ( 3.978 0.000 -0.449) 4.003 6.222 ( -8.461 0.000 2.440) 8.805 6.222 ( 8.461 0.000 2.440) 8.805 6.288 ( -7.802 0.000 -0.002) 7.802 6.288 ( 7.802 0.000 -0.002) 7.802 6.337 ( -5.520 0.000 4.805) 7.319 6.337 ( 5.520 0.000 4.805) 7.319 6.505 ( -4.889 0.000 -3.550) 6.042 6.505 ( 4.889 0.000 -3.550) 6.042 6.826 ( -2.690 0.000 1.223) 2.955 6.826 ( 2.690 0.000 1.223) 2.955 6.863 ( -9.643 0.000 1.524) 9.763 6.863 ( 9.643 0.000 1.524) 9.763 6.978 ( -2.618 0.000 -2.861) 3.879 6.978 ( 2.618 0.000 -2.861) 3.879 7.074 ( -2.647 0.000 -7.780) 8.218 7.074 ( 2.647 0.000 -7.780) 8.218 7.146 ( -5.897 0.000 -4.536) 7.440 7.146 ( 5.897 0.000 -4.536) 7.440 7.262 ( -2.003 0.000 -6.985) 7.267 7.262 ( 2.003 0.000 -6.985) 7.267 7.972 ( -1.607 0.000 -0.615) 1.721 7.972 ( 1.607 0.000 -0.615) 1.721 8.034 ( -2.511 0.000 -3.239) 4.099 8.034 ( 2.511 0.000 -3.239) 4.099 ======================= Grid point 90 (36/50) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 5.166 10.346) 11.564 1.027 ( 0.000 1.844 12.266) 12.404 1.081 ( 0.000 -6.511 5.369) 8.439 1.104 ( 0.000 -6.612 8.057) 10.423 1.375 ( 0.000 5.018 1.519) 5.243 1.391 ( 0.000 1.714 1.072) 2.022 1.489 ( 0.000 7.403 5.156) 9.022 1.609 ( 0.000 -5.971 2.934) 6.653 1.649 ( 0.000 -0.266 0.723) 0.771 1.650 ( 0.000 -0.772 -0.221) 0.803 1.729 ( 0.000 3.244 -2.066) 3.846 1.804 ( 0.000 -4.607 -4.225) 6.251 1.866 ( 0.000 2.090 3.842) 4.374 1.905 ( 0.000 -0.940 5.881) 5.956 1.976 ( 0.000 3.621 -1.716) 4.007 1.999 ( 0.000 -0.170 -2.851) 2.856 2.027 ( 0.000 -2.589 7.512) 7.946 2.087 ( 0.000 -2.966 2.008) 3.581 2.168 ( 0.000 -6.942 4.854) 8.471 2.169 ( 0.000 -2.532 3.240) 4.112 2.219 ( 0.000 5.345 -2.542) 5.919 2.320 ( 0.000 -1.598 2.049) 2.599 2.370 ( 0.000 5.425 3.549) 6.483 2.409 ( 0.000 0.857 -0.964) 1.290 2.412 ( 0.000 7.284 4.935) 8.799 2.437 ( 0.000 -1.105 1.909) 2.206 2.472 ( 0.000 -2.122 -0.211) 2.132 2.496 ( 0.000 0.399 3.543) 3.566 2.553 ( 0.000 -0.614 1.342) 1.475 2.632 ( 0.000 -7.643 0.122) 7.644 2.728 ( 0.000 7.234 4.160) 8.345 2.772 ( 0.000 5.702 4.302) 7.143 2.841 ( 0.000 0.089 -2.745) 2.746 2.850 ( 0.000 -6.329 2.533) 6.817 2.881 ( 0.000 -1.086 4.259) 4.395 2.903 ( 0.000 -1.862 -3.138) 3.649 2.953 ( 0.000 0.242 0.007) 0.242 3.003 ( 0.000 -5.179 -1.099) 5.294 3.091 ( 0.000 6.267 -2.646) 6.802 3.153 ( 0.000 1.107 2.922) 3.124 3.182 ( 0.000 3.055 -3.526) 4.665 3.209 ( 0.000 -0.457 -4.345) 4.369 3.237 ( 0.000 3.716 -3.164) 4.880 3.310 ( 0.000 -2.731 2.362) 3.611 3.322 ( 0.000 -1.757 2.965) 3.447 3.360 ( 0.000 -5.854 -0.229) 5.859 3.445 ( 0.000 -0.404 -6.131) 6.144 3.455 ( 0.000 -1.273 -3.436) 3.664 3.587 ( 0.000 0.604 4.260) 4.303 3.595 ( 0.000 3.721 -1.091) 3.878 3.598 ( 0.000 1.093 3.791) 3.945 3.660 ( 0.000 -1.282 -4.717) 4.888 3.739 ( 0.000 0.084 -0.382) 0.391 3.740 ( 0.000 1.190 -0.662) 1.362 3.819 ( 0.000 0.379 -5.948) 5.960 3.842 ( 0.000 -1.725 -6.042) 6.284 5.350 ( 0.000 0.100 4.308) 4.309 5.352 ( 0.000 -0.094 4.315) 4.316 5.509 ( 0.000 0.201 -2.639) 2.647 5.513 ( 0.000 -0.249 -3.106) 3.116 5.523 ( 0.000 0.082 -0.636) 0.642 5.524 ( 0.000 -0.026 -0.301) 0.302 5.577 ( 0.000 0.176 -0.031) 0.179 5.581 ( 0.000 -0.210 -0.030) 0.212 5.738 ( 0.000 0.301 14.450) 14.454 5.745 ( 0.000 -0.467 14.224) 14.231 5.924 ( 0.000 1.585 1.031) 1.891 5.962 ( 0.000 -1.820 0.007) 1.820 5.981 ( 0.000 0.128 0.395) 0.415 5.982 ( 0.000 -0.006 0.530) 0.530 5.991 ( 0.000 0.131 -0.561) 0.576 5.999 ( 0.000 -0.383 -0.115) 0.400 6.001 ( 0.000 0.044 -0.194) 0.199 6.014 ( 0.000 -2.898 -1.576) 3.299 6.215 ( 0.000 4.030 -4.538) 6.069 6.260 ( 0.000 -1.397 -8.622) 8.735 6.352 ( 0.000 2.692 -6.441) 6.981 6.392 ( 0.000 -0.950 -5.415) 5.498 6.597 ( 0.000 1.163 1.546) 1.934 6.621 ( 0.000 -1.407 2.601) 2.957 6.697 ( 0.000 1.630 3.137) 3.536 6.728 ( 0.000 -3.103 2.687) 4.105 6.879 ( 0.000 0.006 0.223) 0.223 6.889 ( 0.000 -0.651 -0.088) 0.657 7.046 ( 0.000 4.876 7.060) 8.580 7.141 ( 0.000 -3.426 8.914) 9.550 7.269 ( 0.000 13.140 -2.756) 13.426 7.497 ( 0.000 -7.707 -1.010) 7.773 7.540 ( 0.000 2.836 -2.779) 3.971 7.558 ( 0.000 -1.292 -10.142) 10.224 7.588 ( 0.000 -1.934 -8.086) 8.314 7.631 ( 0.000 -7.973 -12.092) 14.484 8.038 ( 0.000 5.892 0.120) 5.893 8.109 ( 0.000 -2.478 0.097) 2.479 8.248 ( 0.000 0.439 -7.067) 7.080 8.253 ( 0.000 -0.063 -4.390) 4.391 ======================= Grid point 91 (37/50) ======================= q-point: ( 0.12 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 7.425 1.262 11.992) 14.161 1.101 ( 5.779 -2.303 9.640) 11.473 1.128 ( 7.881 1.979 8.592) 11.826 1.219 ( 8.439 -6.063 6.181) 12.090 1.358 ( 0.693 6.100 0.670) 6.176 1.411 ( 2.813 -0.802 -0.289) 2.939 1.553 ( 4.568 5.568 5.138) 8.847 1.625 ( 0.595 -1.421 0.821) 1.746 1.687 ( 4.958 -2.348 2.708) 6.118 1.700 ( 4.476 -2.448 0.349) 5.114 1.760 ( 2.818 4.316 -2.091) 5.563 1.824 ( 1.634 -0.283 -0.520) 1.738 1.881 ( 1.509 -2.057 -0.707) 2.647 1.909 ( -0.175 -0.793 5.602) 5.661 1.982 ( 1.120 3.491 -2.996) 4.735 2.027 ( 0.246 -2.038 6.175) 6.507 2.053 ( 4.339 -1.444 -3.337) 5.661 2.082 ( -0.186 -4.423 1.813) 4.784 2.129 ( -0.624 -0.834 5.485) 5.583 2.206 ( 2.208 -5.812 4.124) 7.461 2.226 ( 0.592 5.080 0.142) 5.117 2.303 ( -0.944 -1.534 3.110) 3.594 2.355 ( -2.377 1.310 3.416) 4.363 2.379 ( -2.526 2.471 2.317) 4.226 2.396 ( -1.574 1.968 -0.583) 2.587 2.438 ( 0.372 6.030 2.793) 6.656 2.457 ( -2.880 -0.829 0.597) 3.056 2.509 ( 1.131 3.598 -0.247) 3.780 2.556 ( 1.621 -4.750 1.218) 5.164 2.613 ( -0.323 -6.375 -0.920) 6.450 2.715 ( -1.198 4.711 4.627) 6.711 2.764 ( -2.484 3.402 -2.717) 5.013 2.794 ( -5.536 -3.004 2.616) 6.821 2.825 ( -0.554 -0.224 -1.617) 1.723 2.886 ( 0.160 1.013 0.399) 1.101 2.929 ( 0.772 -0.611 1.868) 2.112 2.962 ( -0.749 -0.596 -0.950) 1.348 3.002 ( -0.337 -4.422 -0.827) 4.511 3.018 ( -2.431 3.452 -1.527) 4.490 3.086 ( -3.260 -3.080 -0.381) 4.501 3.164 ( -4.714 4.652 -0.718) 6.662 3.232 ( -3.423 -2.891 -1.140) 4.623 3.236 ( -0.032 4.695 0.232) 4.701 3.272 ( 1.318 2.865 0.462) 3.188 3.317 ( -2.717 -3.327 -1.128) 4.441 3.352 ( -0.434 -5.223 0.175) 5.244 3.435 ( -0.196 0.815 -3.651) 3.746 3.450 ( 0.424 -0.898 -3.314) 3.459 3.613 ( 1.938 2.938 -0.484) 3.553 3.620 ( 3.377 1.053 1.797) 3.968 3.648 ( 3.927 -0.336 2.948) 4.922 3.680 ( 1.001 -2.572 -2.452) 3.691 3.752 ( 1.544 2.103 -1.974) 3.271 3.778 ( 3.076 -0.173 0.156) 3.085 3.828 ( 1.101 0.335 -3.414) 3.602 3.849 ( 0.609 -1.312 -4.205) 4.447 5.428 ( 7.606 0.140 4.537) 8.858 5.430 ( 7.692 -0.118 4.507) 8.915 5.538 ( 2.052 0.306 0.085) 2.077 5.544 ( 2.111 -0.369 0.137) 2.148 5.580 ( 1.179 0.189 0.009) 1.194 5.585 ( 1.652 -0.371 -0.455) 1.754 5.606 ( 7.448 0.614 -3.269) 8.157 5.615 ( 7.746 -0.433 -3.350) 8.450 5.757 ( 1.828 0.115 13.865) 13.985 5.760 ( 1.532 -0.310 13.227) 13.319 5.912 ( -1.139 0.390 1.400) 1.847 5.925 ( -1.290 -1.071 0.967) 1.935 5.973 ( -0.797 0.380 -0.315) 0.937 5.981 ( -0.679 -0.199 -0.193) 0.734 6.008 ( 0.922 0.451 0.166) 1.040 6.017 ( 2.038 0.037 0.334) 2.066 6.030 ( 2.509 0.201 -0.095) 2.519 6.058 ( 3.313 -3.288 -1.010) 4.776 6.220 ( 0.764 4.184 -4.471) 6.170 6.272 ( 1.048 -2.078 -7.484) 7.838 6.359 ( 0.750 3.687 -5.752) 6.874 6.407 ( 1.361 -1.176 -5.863) 6.133 6.587 ( -0.966 0.585 1.247) 1.682 6.616 ( -0.586 -2.281 2.252) 3.258 6.707 ( 0.976 2.010 2.800) 3.583 6.736 ( 0.729 -2.002 2.763) 3.489 6.873 ( -0.436 -0.394 0.359) 0.689 6.881 ( -0.833 -0.841 0.426) 1.258 7.027 ( -1.643 4.761 7.043) 8.659 7.117 ( -2.311 -3.550 8.629) 9.613 7.253 ( -1.626 12.316 -3.689) 12.959 7.446 ( -5.278 -5.026 -2.388) 7.670 7.473 ( -5.897 1.860 -2.348) 6.615 7.506 ( -5.742 -0.991 -9.039) 10.754 7.546 ( -4.083 -2.402 -8.567) 9.790 7.575 ( -4.873 -7.846 -9.832) 13.490 8.022 ( -1.440 5.085 0.025) 5.285 8.085 ( -2.302 -2.216 0.235) 3.203 8.215 ( -3.147 0.697 -6.378) 7.147 8.225 ( -2.680 -0.410 -4.447) 5.209 ======================= Grid point 92 (38/50) ======================= q-point: ( 0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 9.846 0.665 9.733) 13.861 1.253 ( 9.426 -1.938 8.841) 13.067 1.305 ( 8.442 2.870 7.598) 11.715 1.356 ( 5.617 -2.501 5.665) 8.360 1.469 ( 9.425 3.940 1.527) 10.329 1.525 ( 8.001 -2.179 -1.110) 8.366 1.630 ( 1.745 2.686 0.502) 3.242 1.653 ( 3.597 1.488 3.312) 5.111 1.791 ( 3.772 0.078 1.667) 4.125 1.802 ( 3.683 -0.958 2.489) 4.548 1.828 ( 4.534 3.065 1.795) 5.760 1.870 ( 4.095 0.245 0.052) 4.103 1.901 ( 0.771 -3.062 0.551) 3.205 1.929 ( 3.305 -4.909 -0.718) 5.961 2.003 ( 1.472 -3.915 3.058) 5.181 2.020 ( -1.067 -3.554 3.261) 4.940 2.117 ( 4.791 0.158 -3.976) 6.228 2.142 ( 3.461 -0.456 -0.008) 3.491 2.179 ( 4.506 4.161 3.796) 7.213 2.234 ( 0.961 3.555 2.857) 4.661 2.273 ( 2.742 -4.499 2.136) 5.685 2.280 ( -1.190 -0.578 4.412) 4.606 2.297 ( -2.397 -0.689 2.342) 3.421 2.323 ( -2.217 1.359 1.702) 3.108 2.370 ( -0.216 0.643 -0.775) 1.030 2.401 ( -1.616 -0.949 -2.090) 2.807 2.459 ( 0.800 8.756 3.778) 9.570 2.520 ( 0.018 6.263 -1.067) 6.353 2.592 ( 0.299 -2.857 -2.773) 3.992 2.611 ( -0.225 -4.233 -3.489) 5.490 2.661 ( -5.050 -0.719 -0.980) 5.194 2.675 ( -5.871 -1.029 -0.579) 5.988 2.733 ( 1.256 0.594 0.469) 1.466 2.794 ( -2.658 -3.978 -2.431) 5.366 2.854 ( -3.227 1.862 0.359) 3.743 2.873 ( -4.438 -0.867 -1.897) 4.903 2.926 ( -3.323 1.684 -0.759) 3.802 2.958 ( -5.166 -1.825 -0.780) 5.534 3.003 ( -1.201 2.699 -0.775) 3.054 3.035 ( -3.191 -0.392 -1.685) 3.630 3.123 ( 1.014 2.860 2.081) 3.679 3.181 ( -3.651 0.632 0.316) 3.718 3.181 ( -0.824 -1.202 0.789) 1.657 3.237 ( -1.029 -3.422 -0.656) 3.633 3.306 ( 1.010 2.736 -0.927) 3.060 3.354 ( -0.075 -2.143 -1.192) 2.453 3.428 ( -1.389 1.077 -1.159) 2.106 3.454 ( -1.442 -1.650 -1.675) 2.758 3.662 ( 2.782 1.880 0.645) 3.419 3.700 ( 3.154 -1.682 0.241) 3.583 3.704 ( 3.047 0.413 1.104) 3.267 3.721 ( 3.307 -1.039 0.744) 3.546 3.792 ( 2.211 2.110 -0.544) 3.104 3.825 ( 0.722 -1.649 -0.693) 1.929 3.860 ( 2.262 1.011 0.918) 2.642 3.874 ( 2.017 -0.461 0.402) 2.108 5.576 ( 1.735 0.314 0.669) 1.886 5.582 ( 1.912 -0.238 0.525) 1.997 5.598 ( 3.266 0.250 0.978) 3.419 5.606 ( 2.885 -0.591 0.458) 2.981 5.638 ( 11.224 0.170 3.953) 11.901 5.640 ( 9.981 -0.088 3.429) 10.554 5.785 ( 7.940 0.508 -0.147) 7.958 5.795 ( 7.287 -0.686 0.698) 7.353 5.800 ( 3.079 0.292 8.569) 9.110 5.807 ( 4.392 -0.402 8.592) 9.658 5.885 ( -1.152 1.201 1.777) 2.434 5.915 ( -0.462 -2.215 2.478) 3.356 5.964 ( 0.583 0.344 0.945) 1.163 5.975 ( 0.564 -0.816 0.007) 0.992 6.025 ( 0.950 2.251 1.085) 2.673 6.062 ( 2.116 -1.117 1.311) 2.728 6.090 ( 3.238 0.162 -0.233) 3.251 6.112 ( 2.104 -1.467 0.472) 2.608 6.259 ( 3.359 2.649 -4.489) 6.201 6.291 ( 0.813 -0.387 -4.363) 4.455 6.381 ( 1.330 3.405 -4.726) 5.974 6.434 ( 0.985 -1.723 -5.532) 5.877 6.558 ( -2.170 -0.024 -0.092) 2.172 6.591 ( -2.206 -3.540 0.456) 4.196 6.725 ( 0.599 2.628 4.192) 4.984 6.751 ( 0.696 -0.708 3.409) 3.551 6.865 ( -0.288 -0.072 1.040) 1.081 6.876 ( 0.840 -1.564 0.249) 1.792 6.997 ( -1.023 3.836 5.812) 7.039 7.063 ( -2.676 -2.745 6.464) 7.515 7.204 ( -3.394 8.854 -5.769) 11.099 7.303 ( -8.308 -0.863 -4.812) 9.639 7.333 ( -8.305 1.000 -2.652) 8.776 7.355 ( -8.091 -1.967 -5.534) 9.998 7.439 ( -6.578 -2.503 -9.083) 11.491 7.455 ( -7.321 -5.578 -8.061) 12.235 7.994 ( -1.126 2.785 -0.463) 3.039 8.031 ( -2.776 -1.310 0.364) 3.091 8.136 ( -4.570 1.237 -5.200) 7.032 8.157 ( -3.964 -1.040 -4.041) 5.755 ======================= Grid point 93 (39/50) ======================= q-point: ( 0.38 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 8.397 2.700 6.082) 10.714 1.447 ( 9.492 -0.692 5.569) 11.027 1.468 ( 8.195 0.509 5.847) 10.080 1.482 ( 7.100 -0.755 3.947) 8.158 1.611 ( 1.902 2.270 1.087) 3.154 1.645 ( 2.437 0.032 1.587) 2.908 1.657 ( 2.749 1.333 2.538) 3.973 1.710 ( -0.095 -1.919 1.066) 2.197 1.799 ( -0.310 2.335 2.509) 3.441 1.848 ( 2.504 0.383 3.234) 4.108 1.914 ( 1.827 -3.367 3.444) 5.151 1.933 ( 2.534 -2.298 2.161) 4.046 1.963 ( 2.541 -1.281 1.546) 3.238 2.004 ( 4.883 -3.861 5.150) 8.079 2.054 ( 5.627 1.064 1.728) 5.981 2.092 ( 5.747 -2.991 1.009) 6.557 2.168 ( -0.809 1.355 5.770) 5.982 2.195 ( 2.538 -2.084 1.564) 3.638 2.212 ( -1.118 1.393 0.944) 2.020 2.256 ( -0.516 -2.246 0.626) 2.388 2.267 ( 2.705 1.858 -2.879) 4.366 2.293 ( 2.679 4.198 1.348) 5.159 2.324 ( 1.494 -1.129 0.647) 1.981 2.336 ( 2.391 -1.142 -2.392) 3.569 2.381 ( -0.660 0.631 1.120) 1.445 2.404 ( 3.265 -0.805 -1.272) 3.596 2.463 ( 0.244 5.449 -0.909) 5.530 2.489 ( -3.478 3.428 -4.134) 6.398 2.545 ( -6.040 -2.241 -2.956) 7.088 2.550 ( -4.544 -0.788 -4.538) 6.470 2.579 ( -3.328 0.874 -1.872) 3.917 2.599 ( -2.107 -0.904 -3.790) 4.430 2.742 ( -2.081 0.379 -0.992) 2.336 2.767 ( 0.168 -1.916 -1.820) 2.648 2.786 ( -1.197 1.654 -0.613) 2.131 2.812 ( -0.316 -1.280 -1.510) 2.004 2.857 ( -2.382 0.762 -2.259) 3.370 2.870 ( -3.969 -0.619 -1.717) 4.369 2.911 ( -6.308 1.108 -2.774) 6.980 2.931 ( -7.024 -1.141 -3.597) 7.974 3.155 ( 3.555 3.518 1.724) 5.290 3.196 ( 3.820 -0.253 1.812) 4.235 3.212 ( 3.027 0.539 2.274) 3.824 3.260 ( 2.077 -3.360 -1.514) 4.231 3.313 ( -0.704 1.659 0.495) 1.869 3.343 ( -1.431 -0.877 0.032) 1.679 3.367 ( -4.537 0.482 -0.312) 4.573 3.395 ( -3.729 -1.849 -0.981) 4.276 3.708 ( 1.771 1.552 1.948) 3.056 3.736 ( 1.309 -1.383 1.769) 2.600 3.757 ( 0.402 -0.672 0.531) 0.946 3.769 ( 0.997 -1.804 -0.756) 2.196 3.841 ( 2.589 1.743 2.624) 4.078 3.846 ( 2.916 1.200 2.400) 3.963 3.900 ( 1.256 0.149 2.716) 2.997 3.908 ( 1.012 -0.666 2.141) 2.460 5.608 ( 1.635 0.111 0.582) 1.738 5.611 ( 1.359 -0.160 0.657) 1.518 5.632 ( 0.982 0.278 -0.452) 1.117 5.638 ( 0.810 -0.363 -0.497) 1.017 5.814 ( 1.596 0.648 2.313) 2.884 5.825 ( 1.844 0.080 3.407) 3.875 5.848 ( 0.342 -0.900 2.244) 2.442 5.863 ( 3.929 -1.432 4.500) 6.143 5.890 ( 5.770 -0.147 6.270) 8.523 5.893 ( 5.305 -0.930 3.115) 6.222 5.939 ( 4.783 1.041 4.846) 6.888 5.950 ( 5.023 0.292 5.091) 7.158 6.009 ( 2.412 0.248 2.553) 3.520 6.017 ( 4.264 -0.934 3.734) 5.744 6.055 ( 2.933 3.036 2.668) 4.994 6.099 ( 1.979 -0.796 0.667) 2.235 6.140 ( 2.030 0.235 -0.320) 2.068 6.155 ( 2.384 -1.966 3.140) 4.405 6.313 ( 2.029 4.498 -0.374) 4.949 6.337 ( 2.958 1.590 -3.810) 5.079 6.391 ( -0.623 -0.544 -3.029) 3.140 6.418 ( -3.660 -1.310 -3.361) 5.139 6.488 ( -5.153 0.451 1.035) 5.275 6.529 ( -3.309 -4.561 -0.522) 5.659 6.750 ( 2.798 2.083 4.058) 5.351 6.772 ( 1.928 -0.618 3.060) 3.669 6.867 ( -0.345 0.951 1.254) 1.612 6.896 ( 0.407 -2.469 -0.226) 2.512 7.001 ( 1.572 2.782 1.445) 3.507 7.037 ( 0.575 -0.985 -0.416) 1.214 7.120 ( -4.906 5.368 -6.166) 9.535 7.157 ( -5.595 0.629 -6.291) 8.443 7.172 ( -6.737 2.655 -5.747) 9.245 7.228 ( -4.350 -4.144 -4.291) 7.383 7.292 ( -8.409 -1.904 -7.226) 11.249 7.307 ( -6.664 -3.610 -7.109) 10.391 7.980 ( -0.448 1.200 -0.447) 1.356 7.997 ( -0.066 -0.624 -1.174) 1.331 8.049 ( -3.952 1.835 -3.445) 5.554 8.080 ( -3.616 -1.545 -3.541) 5.292 ======================= Grid point 94 (40/50) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -3.463 3.956 2.951) 6.029 1.543 ( 3.463 3.956 2.951) 6.029 1.592 ( -1.402 -1.139 3.254) 3.721 1.592 ( 1.402 -1.139 3.254) 3.721 1.629 ( -4.688 0.208 2.449) 5.294 1.629 ( 4.688 0.208 2.449) 5.294 1.645 ( -2.450 -0.867 3.695) 4.517 1.645 ( 2.450 -0.867 3.695) 4.517 1.871 ( -4.852 -0.203 3.737) 6.128 1.871 ( 4.852 -0.203 3.737) 6.128 1.907 ( -2.706 -3.779 2.367) 5.216 1.907 ( 2.706 -3.779 2.367) 5.216 2.064 ( -5.350 1.428 7.255) 9.127 2.064 ( 5.350 1.428 7.255) 9.127 2.111 ( -4.359 -3.374 4.548) 7.146 2.111 ( 4.359 -3.374 4.548) 7.146 2.185 ( -3.662 4.051 1.997) 5.815 2.185 ( 3.662 4.051 1.997) 5.815 2.255 ( -2.348 -2.818 -0.538) 3.707 2.255 ( 2.348 -2.818 -0.538) 3.707 2.296 ( -2.913 4.061 -1.967) 5.371 2.296 ( 2.913 4.061 -1.967) 5.371 2.376 ( -2.964 -1.706 -4.068) 5.314 2.376 ( 2.964 -1.706 -4.068) 5.314 2.412 ( -3.648 -0.964 -1.617) 4.105 2.412 ( 3.648 -0.964 -1.617) 4.105 2.431 ( -3.888 -2.139 -1.649) 4.734 2.431 ( 3.888 -2.139 -1.649) 4.734 2.502 ( -2.751 2.928 -3.330) 5.218 2.502 ( 2.751 2.928 -3.330) 5.218 2.534 ( -3.202 -0.582 -3.391) 4.700 2.534 ( 3.202 -0.582 -3.391) 4.700 2.761 ( -4.461 2.586 -1.767) 5.451 2.761 ( 4.461 2.586 -1.767) 5.451 2.794 ( -2.821 -1.402 -3.375) 4.616 2.794 ( 2.821 -1.402 -3.375) 4.616 2.827 ( -1.905 0.781 -2.324) 3.105 2.827 ( 1.905 0.781 -2.324) 3.105 2.840 ( -2.014 -0.262 -2.638) 3.329 2.840 ( 2.014 -0.262 -2.638) 3.329 3.249 ( -5.151 2.089 0.594) 5.590 3.249 ( 5.151 2.089 0.594) 5.590 3.273 ( -1.085 0.231 1.206) 1.639 3.273 ( 1.085 0.231 1.206) 1.639 3.283 ( -2.718 0.400 1.208) 3.001 3.283 ( 2.718 0.400 1.208) 3.001 3.329 ( -2.028 -3.578 -0.145) 4.115 3.329 ( 2.028 -3.578 -0.145) 4.115 3.737 ( -1.212 1.217 1.651) 2.382 3.737 ( 1.212 1.217 1.651) 2.382 3.764 ( -0.957 -1.741 0.885) 2.175 3.764 ( 0.957 -1.741 0.885) 2.175 3.886 ( -0.527 1.573 3.067) 3.487 3.886 ( 0.527 1.573 3.067) 3.487 3.908 ( -0.488 -0.843 2.980) 3.135 3.908 ( 0.488 -0.843 2.980) 3.135 5.633 ( -0.758 0.113 0.046) 0.768 5.633 ( 0.758 0.113 0.046) 0.768 5.636 ( -0.919 -0.157 -0.063) 0.934 5.636 ( 0.919 -0.157 -0.063) 0.934 5.823 ( -0.434 1.248 1.020) 1.669 5.823 ( 0.434 1.248 1.020) 1.669 5.859 ( -0.816 -2.910 1.641) 3.439 5.859 ( 0.816 -2.910 1.641) 3.439 5.959 ( -1.681 1.901 7.619) 8.031 5.959 ( 1.681 1.901 7.619) 8.031 5.988 ( -1.866 -1.728 7.042) 7.487 5.988 ( 1.866 -1.728 7.042) 7.487 6.071 ( -1.734 3.019 2.699) 4.405 6.071 ( 1.734 3.019 2.699) 4.405 6.115 ( -2.993 -2.087 1.235) 3.852 6.115 ( 2.993 -2.087 1.235) 3.852 6.242 ( -9.094 1.779 1.728) 9.426 6.242 ( 9.094 1.779 1.728) 9.426 6.270 ( -8.651 -1.495 1.422) 8.893 6.270 ( 8.651 -1.495 1.422) 8.893 6.380 ( -3.902 4.402 1.437) 6.055 6.380 ( 3.902 4.402 1.437) 6.055 6.463 ( -3.771 -4.491 -2.082) 6.223 6.463 ( 3.771 -4.491 -2.082) 6.223 6.829 ( -3.273 0.385 1.296) 3.541 6.829 ( 3.273 0.385 1.296) 3.541 6.843 ( -5.544 -1.340 1.423) 5.878 6.843 ( 5.544 -1.340 1.423) 5.878 7.043 ( -2.825 5.225 -5.510) 8.102 7.043 ( 2.825 5.225 -5.510) 8.102 7.081 ( -3.221 0.308 -7.869) 8.508 7.081 ( 3.221 0.308 -7.869) 8.508 7.146 ( -5.028 0.759 -3.769) 6.329 7.146 ( 5.028 0.759 -3.769) 6.329 7.209 ( -2.464 -5.332 -5.042) 7.741 7.209 ( 2.464 -5.332 -5.042) 7.741 7.991 ( -1.790 1.880 -1.476) 2.987 7.991 ( 1.790 1.880 -1.476) 2.987 8.021 ( -2.258 -1.460 -2.745) 3.843 8.021 ( 2.258 -1.460 -2.745) 3.843 ======================= Grid point 108 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 0.000 -6.133) 6.133 1.107 ( 0.000 0.000 6.133) 6.133 1.225 ( 0.000 0.000 -6.045) 6.045 1.225 ( 0.000 0.000 6.045) 6.045 1.330 ( 0.000 0.000 -3.575) 3.575 1.330 ( 0.000 0.000 3.575) 3.575 1.566 ( 0.000 0.000 -7.110) 7.110 1.566 ( 0.000 0.000 7.110) 7.110 1.690 ( 0.000 0.000 -1.522) 1.522 1.690 ( 0.000 0.000 1.522) 1.522 1.746 ( 0.000 0.000 -5.207) 5.207 1.746 ( 0.000 0.000 5.207) 5.207 1.899 ( 0.000 0.000 -3.311) 3.311 1.899 ( 0.000 0.000 3.311) 3.311 1.910 ( 0.000 0.000 -1.400) 1.400 1.910 ( 0.000 0.000 1.400) 1.400 2.199 ( 0.000 0.000 -3.900) 3.900 2.199 ( 0.000 0.000 3.900) 3.900 2.211 ( 0.000 0.000 -2.488) 2.488 2.211 ( 0.000 0.000 2.488) 2.488 2.330 ( 0.000 0.000 -10.064) 10.064 2.330 ( 0.000 0.000 10.064) 10.064 2.352 ( 0.000 0.000 -0.936) 0.936 2.352 ( 0.000 0.000 0.936) 0.936 2.396 ( 0.000 0.000 -5.521) 5.521 2.396 ( 0.000 0.000 5.521) 5.521 2.500 ( 0.000 0.000 -1.568) 1.568 2.500 ( 0.000 0.000 1.568) 1.568 2.627 ( 0.000 0.000 -8.018) 8.018 2.627 ( 0.000 0.000 8.018) 8.018 2.776 ( 0.000 0.000 -1.845) 1.845 2.776 ( 0.000 0.000 1.845) 1.845 2.849 ( 0.000 0.000 -8.473) 8.473 2.849 ( 0.000 0.000 8.473) 8.473 2.944 ( 0.000 0.000 -0.999) 0.999 2.944 ( 0.000 0.000 0.999) 0.999 2.970 ( 0.000 0.000 -3.317) 3.317 2.970 ( 0.000 0.000 3.317) 3.317 3.111 ( 0.000 0.000 -7.337) 7.337 3.111 ( 0.000 0.000 7.337) 7.337 3.125 ( 0.000 0.000 -1.266) 1.266 3.125 ( 0.000 0.000 1.266) 1.266 3.248 ( 0.000 0.000 -7.360) 7.360 3.248 ( 0.000 0.000 7.360) 7.360 3.415 ( 0.000 0.000 -3.365) 3.365 3.415 ( 0.000 0.000 3.365) 3.365 3.416 ( 0.000 0.000 -3.254) 3.254 3.416 ( 0.000 0.000 3.254) 3.254 3.540 ( 0.000 0.000 -4.131) 4.131 3.540 ( 0.000 0.000 4.131) 4.131 3.675 ( 0.000 0.000 -4.590) 4.590 3.675 ( 0.000 0.000 4.590) 4.590 3.729 ( 0.000 0.000 -6.739) 6.739 3.729 ( 0.000 0.000 6.739) 6.739 3.754 ( 0.000 0.000 -0.870) 0.870 3.754 ( 0.000 0.000 0.870) 0.870 5.433 ( 0.000 0.000 -4.247) 4.247 5.433 ( 0.000 0.000 4.247) 4.247 5.437 ( 0.000 0.000 -4.286) 4.286 5.437 ( 0.000 0.000 4.286) 4.286 5.524 ( 0.000 0.000 -0.153) 0.153 5.524 ( 0.000 0.000 0.153) 0.153 5.578 ( 0.000 0.000 -0.243) 0.243 5.578 ( 0.000 0.000 0.243) 0.243 5.966 ( 0.000 0.000 -1.648) 1.648 5.966 ( 0.000 0.000 1.648) 1.648 5.983 ( 0.000 0.000 -0.444) 0.444 5.983 ( 0.000 0.000 0.444) 0.444 5.989 ( 0.000 0.000 -1.559) 1.559 5.989 ( 0.000 0.000 1.559) 1.559 6.000 ( 0.000 0.000 -0.221) 0.221 6.000 ( 0.000 0.000 0.221) 0.221 6.015 ( 0.000 0.000 -12.950) 12.950 6.015 ( 0.000 0.000 12.950) 12.950 6.034 ( 0.000 0.000 -13.024) 13.024 6.034 ( 0.000 0.000 13.024) 13.024 6.292 ( 0.000 0.000 -3.708) 3.708 6.292 ( 0.000 0.000 3.708) 3.708 6.610 ( 0.000 0.000 -1.621) 1.621 6.610 ( 0.000 0.000 1.621) 1.621 6.873 ( 0.000 0.000 -10.449) 10.449 6.873 ( 0.000 0.000 10.449) 10.449 6.880 ( 0.000 0.000 -2.069) 2.069 6.880 ( 0.000 0.000 2.069) 2.069 6.971 ( 0.000 0.000 -5.983) 5.983 6.971 ( 0.000 0.000 5.983) 5.983 7.399 ( 0.000 0.000 -8.420) 8.420 7.399 ( 0.000 0.000 8.420) 8.420 7.472 ( 0.000 0.000 -2.923) 2.923 7.472 ( 0.000 0.000 2.923) 2.923 7.627 ( 0.000 0.000 -5.932) 5.932 7.627 ( 0.000 0.000 5.932) 5.932 8.031 ( 0.000 0.000 -6.856) 6.856 8.031 ( 0.000 0.000 6.856) 6.856 8.203 ( 0.000 0.000 -1.881) 1.881 8.203 ( 0.000 0.000 1.881) 1.881 ======================= Grid point 110 (42/50) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 9.094 0.000 -4.534) 10.162 1.209 ( 9.094 0.000 4.534) 10.162 1.249 ( 2.708 0.000 -3.800) 4.667 1.249 ( 2.708 0.000 3.800) 4.667 1.378 ( 4.731 0.000 -3.529) 5.902 1.378 ( 4.731 0.000 3.529) 5.902 1.622 ( 3.981 0.000 -5.847) 7.074 1.622 ( 3.981 0.000 5.847) 7.074 1.681 ( 1.080 0.000 -2.764) 2.967 1.681 ( 1.080 0.000 2.764) 2.967 1.769 ( 1.793 0.000 -2.616) 3.171 1.769 ( 1.793 0.000 2.616) 3.171 1.914 ( 2.396 0.000 -0.885) 2.555 1.914 ( 2.396 0.000 0.885) 2.555 1.950 ( 3.433 0.000 -4.258) 5.470 1.950 ( 3.433 0.000 4.258) 5.470 2.210 ( -0.172 0.000 -2.230) 2.237 2.210 ( -0.172 0.000 2.230) 2.237 2.233 ( 2.552 0.000 -4.457) 5.136 2.233 ( 2.552 0.000 4.457) 5.136 2.301 ( -3.510 0.000 -3.073) 4.665 2.301 ( -3.510 0.000 3.073) 4.665 2.314 ( -1.385 0.000 -8.593) 8.704 2.314 ( -1.385 0.000 8.593) 8.704 2.410 ( 0.744 0.000 -4.225) 4.290 2.410 ( 0.744 0.000 4.225) 4.290 2.483 ( -2.083 0.000 -1.410) 2.515 2.483 ( -2.083 0.000 1.410) 2.515 2.579 ( -3.553 0.000 -6.422) 7.339 2.579 ( -3.553 0.000 6.422) 7.339 2.740 ( -3.579 0.000 -2.878) 4.593 2.740 ( -3.579 0.000 2.878) 4.593 2.866 ( 1.775 0.000 -7.239) 7.453 2.866 ( 1.775 0.000 7.239) 7.453 2.887 ( -3.756 0.000 -2.055) 4.281 2.887 ( -3.756 0.000 2.055) 4.281 2.982 ( -1.134 0.000 -3.442) 3.624 2.982 ( -1.134 0.000 3.442) 3.624 3.091 ( -3.567 0.000 -0.180) 3.571 3.091 ( -3.567 0.000 0.180) 3.571 3.120 ( 1.478 0.000 -6.427) 6.595 3.120 ( 1.478 0.000 6.427) 6.595 3.266 ( -1.661 0.000 -4.721) 5.005 3.266 ( -1.661 0.000 4.721) 5.005 3.347 ( -3.576 0.000 -4.440) 5.701 3.347 ( -3.576 0.000 4.440) 5.701 3.409 ( 1.758 0.000 -2.515) 3.068 3.409 ( 1.758 0.000 2.515) 3.068 3.620 ( 5.058 0.000 -3.521) 6.163 3.620 ( 5.058 0.000 3.521) 6.163 3.665 ( 0.023 0.000 -3.926) 3.926 3.665 ( 0.023 0.000 3.926) 3.926 3.754 ( 2.073 0.000 -5.462) 5.842 3.754 ( 2.073 0.000 5.462) 5.842 3.800 ( 3.783 0.000 -1.386) 4.029 3.800 ( 3.783 0.000 1.386) 4.029 5.512 ( 6.499 0.000 -3.531) 7.396 5.512 ( 6.499 0.000 3.531) 7.396 5.519 ( 7.946 0.000 -4.433) 9.099 5.519 ( 7.946 0.000 4.433) 9.099 5.554 ( 3.703 0.000 -0.964) 3.827 5.554 ( 3.703 0.000 0.964) 3.827 5.587 ( 0.874 0.000 -0.341) 0.938 5.587 ( 0.874 0.000 0.341) 0.938 5.921 ( -2.463 0.000 -1.387) 2.827 5.921 ( -2.463 0.000 1.387) 2.827 5.981 ( -0.652 0.000 -1.427) 1.569 5.981 ( -0.652 0.000 1.427) 1.569 5.987 ( 0.522 0.000 -1.186) 1.296 5.987 ( 0.522 0.000 1.186) 1.296 6.033 ( 1.568 0.000 -10.371) 10.488 6.033 ( 1.568 0.000 10.371) 10.488 6.039 ( 2.958 0.000 -6.083) 6.764 6.039 ( 2.958 0.000 6.083) 6.764 6.090 ( 4.539 0.000 -8.694) 9.807 6.090 ( 4.539 0.000 8.694) 9.807 6.292 ( 0.054 0.000 -4.040) 4.040 6.292 ( 0.054 0.000 4.040) 4.040 6.618 ( 0.618 0.000 -1.908) 2.006 6.618 ( 0.618 0.000 1.908) 2.006 6.859 ( -1.745 0.000 -3.085) 3.544 6.859 ( -1.745 0.000 3.085) 3.544 6.871 ( -0.162 0.000 -10.723) 10.725 6.871 ( -0.162 0.000 10.723) 10.725 6.973 ( 0.054 0.000 -4.668) 4.668 6.973 ( 0.054 0.000 4.668) 4.668 7.357 ( -4.278 0.000 -7.799) 8.895 7.357 ( -4.278 0.000 7.799) 8.895 7.421 ( -5.010 0.000 -3.915) 6.358 7.421 ( -5.010 0.000 3.915) 6.358 7.566 ( -5.869 0.000 -5.826) 8.270 7.566 ( -5.869 0.000 5.826) 8.270 8.017 ( -1.321 0.000 -5.933) 6.079 8.017 ( -1.321 0.000 5.933) 6.079 8.176 ( -2.648 0.000 -2.011) 3.325 8.176 ( -2.648 0.000 2.011) 3.325 ======================= Grid point 112 (43/50) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 6.226 0.000 -1.577) 6.423 1.339 ( 6.226 0.000 1.577) 6.423 1.391 ( 7.997 0.000 -2.494) 8.377 1.391 ( 7.997 0.000 2.494) 8.377 1.516 ( 9.076 0.000 -2.642) 9.452 1.516 ( 9.076 0.000 2.642) 9.452 1.646 ( 0.663 0.000 -3.800) 3.858 1.646 ( 0.663 0.000 3.800) 3.858 1.801 ( 8.276 0.000 -5.757) 10.081 1.801 ( 8.276 0.000 5.757) 10.081 1.803 ( 1.662 0.000 -2.193) 2.752 1.803 ( 1.662 0.000 2.193) 2.752 2.007 ( 6.353 0.000 -2.662) 6.888 2.007 ( 6.353 0.000 2.662) 6.888 2.025 ( 3.975 0.000 -5.460) 6.754 2.025 ( 3.975 0.000 5.460) 6.754 2.207 ( 0.265 0.000 -0.833) 0.874 2.207 ( 0.265 0.000 0.833) 0.874 2.208 ( -2.932 0.000 -1.961) 3.527 2.208 ( -2.932 0.000 1.961) 3.527 2.291 ( -0.699 0.000 -5.458) 5.502 2.291 ( -0.699 0.000 5.458) 5.502 2.317 ( 3.365 0.000 -2.842) 4.405 2.317 ( 3.365 0.000 2.842) 4.405 2.414 ( -0.554 0.000 -1.979) 2.055 2.414 ( -0.554 0.000 1.979) 2.055 2.427 ( -2.997 0.000 -2.117) 3.669 2.427 ( -2.997 0.000 2.117) 3.669 2.522 ( -2.377 0.000 -4.794) 5.351 2.522 ( -2.377 0.000 4.794) 5.351 2.649 ( -5.042 0.000 -1.863) 5.375 2.649 ( -5.042 0.000 1.863) 5.375 2.824 ( -2.321 0.000 -0.122) 2.324 2.824 ( -2.321 0.000 0.122) 2.324 2.858 ( -4.648 0.000 -1.903) 5.022 2.858 ( -4.648 0.000 1.903) 5.022 2.922 ( -4.143 0.000 -3.108) 5.179 2.922 ( -4.143 0.000 3.108) 5.179 3.012 ( -3.956 0.000 -2.230) 4.541 3.012 ( -3.956 0.000 2.230) 4.541 3.168 ( 2.913 0.000 -3.474) 4.533 3.168 ( 2.913 0.000 3.474) 4.533 3.194 ( -2.857 0.000 -4.353) 5.207 3.194 ( -2.857 0.000 4.354) 5.207 3.313 ( -0.125 0.000 -3.248) 3.250 3.313 ( -0.125 0.000 3.248) 3.250 3.437 ( -0.802 0.000 -1.666) 1.849 3.437 ( -0.802 0.000 1.666) 1.849 3.702 ( 3.229 0.000 -3.153) 4.513 3.702 ( 3.229 0.000 3.153) 4.513 3.719 ( 5.534 0.000 -1.344) 5.695 3.719 ( 5.534 0.000 1.344) 5.695 3.786 ( 0.756 0.000 -2.997) 3.090 3.786 ( 0.756 0.000 2.997) 3.090 3.878 ( 3.743 0.000 -0.673) 3.803 3.878 ( 3.743 0.000 0.673) 3.803 5.585 ( 2.311 0.000 -0.402) 2.346 5.585 ( 2.311 0.000 0.402) 2.346 5.603 ( 1.144 0.000 -0.426) 1.221 5.603 ( 1.144 0.000 0.426) 1.221 5.722 ( 11.836 0.000 -4.047) 12.508 5.722 ( 11.836 0.000 4.047) 12.508 5.728 ( 10.630 0.000 -4.713) 11.628 5.728 ( 10.630 0.000 4.713) 11.628 5.882 ( -1.501 0.000 -0.733) 1.670 5.882 ( -1.501 0.000 0.733) 1.670 5.970 ( -0.174 0.000 -1.726) 1.734 5.970 ( -0.174 0.000 1.726) 1.734 6.004 ( 1.147 0.000 -1.672) 2.028 6.004 ( 1.147 0.000 1.672) 2.028 6.064 ( 1.367 0.000 -6.320) 6.466 6.064 ( 1.367 0.000 6.320) 6.466 6.117 ( 4.736 0.000 -8.539) 9.764 6.117 ( 4.736 0.000 8.539) 9.764 6.189 ( 5.399 0.000 -6.917) 8.775 6.189 ( 5.399 0.000 6.917) 8.775 6.297 ( 0.429 0.000 -5.691) 5.707 6.297 ( 0.429 0.000 5.691) 5.707 6.614 ( -1.733 0.000 -2.579) 3.107 6.614 ( -1.733 0.000 2.579) 3.107 6.834 ( -0.327 0.000 -3.586) 3.601 6.834 ( -0.327 0.000 3.586) 3.601 6.868 ( -0.086 0.000 -11.023) 11.024 6.868 ( -0.086 0.000 11.023) 11.024 6.970 ( -0.449 0.000 -3.561) 3.589 6.970 ( -0.449 0.000 3.561) 3.589 7.237 ( -7.670 0.000 -5.843) 9.642 7.237 ( -7.670 0.000 5.843) 9.642 7.291 ( -7.656 0.000 -5.936) 9.687 7.291 ( -7.656 0.000 5.936) 9.687 7.418 ( -8.576 0.000 -4.760) 9.808 7.418 ( -8.576 0.000 4.760) 9.808 7.988 ( -1.459 0.000 -3.567) 3.853 7.988 ( -1.459 0.000 3.567) 3.853 8.109 ( -3.885 0.000 -2.303) 4.516 8.109 ( -3.885 0.000 2.303) 4.516 ======================= Grid point 114 (44/50) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 5.975 0.000 -2.460) 6.461 1.468 ( 5.975 0.000 2.460) 6.461 1.528 ( 6.450 0.000 -0.203) 6.454 1.528 ( 6.450 0.000 0.203) 6.454 1.668 ( 1.166 0.000 -4.051) 4.216 1.668 ( 1.166 0.000 4.051) 4.216 1.669 ( 3.785 0.000 -1.616) 4.115 1.669 ( 3.785 0.000 1.616) 4.115 1.850 ( 4.553 0.000 -5.395) 7.059 1.850 ( 4.553 0.000 5.395) 7.059 1.944 ( 5.380 0.000 -5.666) 7.813 1.944 ( 5.380 0.000 5.666) 7.813 2.094 ( -0.378 0.000 -4.048) 4.066 2.094 ( -0.378 0.000 4.048) 4.066 2.112 ( 5.233 0.000 -4.829) 7.120 2.112 ( 5.233 0.000 4.829) 7.120 2.195 ( 3.018 0.000 -4.611) 5.511 2.195 ( 3.018 0.000 4.611) 5.511 2.240 ( 2.682 0.000 -1.824) 3.243 2.240 ( 2.682 0.000 1.824) 3.243 2.281 ( -0.536 0.000 -6.208) 6.232 2.281 ( -0.536 0.000 6.208) 6.232 2.351 ( -2.180 0.000 -1.932) 2.913 2.351 ( -2.180 0.000 1.932) 2.913 2.377 ( -1.785 0.000 -4.784) 5.106 2.377 ( -1.785 0.000 4.784) 5.106 2.413 ( 2.775 0.000 -2.592) 3.797 2.413 ( 2.775 0.000 2.592) 3.797 2.473 ( -3.040 0.000 -2.914) 4.211 2.473 ( -3.040 0.000 2.914) 4.211 2.563 ( -3.553 0.000 -0.312) 3.567 2.563 ( -3.553 0.000 0.312) 3.567 2.733 ( -5.197 0.000 -0.690) 5.243 2.733 ( -5.197 0.000 0.690) 5.243 2.795 ( -0.692 0.000 -2.212) 2.318 2.795 ( -0.692 0.000 2.212) 2.318 2.848 ( -2.986 0.000 -1.895) 3.536 2.848 ( -2.986 0.000 1.895) 3.536 2.887 ( -8.493 0.000 -1.566) 8.636 2.887 ( -8.493 0.000 1.566) 8.636 3.203 ( 2.613 0.000 -4.976) 5.620 3.203 ( 2.613 0.000 4.976) 5.620 3.228 ( 3.293 0.000 -0.882) 3.409 3.228 ( 3.293 0.000 0.882) 3.409 3.318 ( -0.130 0.000 -1.447) 1.453 3.318 ( -0.130 0.000 1.447) 1.453 3.394 ( -2.785 0.000 -1.059) 2.980 3.394 ( -2.785 0.000 1.059) 2.980 3.746 ( 1.161 0.000 -2.254) 2.535 3.746 ( 1.161 0.000 2.254) 2.535 3.785 ( -0.419 0.000 -0.694) 0.810 3.785 ( -0.419 0.000 0.694) 0.810 3.837 ( 5.408 0.000 -0.595) 5.440 3.837 ( 5.408 0.000 0.595) 5.440 3.934 ( 1.686 0.000 -0.314) 1.715 3.934 ( 1.686 0.000 0.314) 1.715 5.618 ( 1.202 0.000 -0.495) 1.300 5.618 ( 1.202 0.000 0.495) 1.300 5.628 ( 1.043 0.000 -0.685) 1.248 5.628 ( 1.043 0.000 0.685) 1.248 5.830 ( -0.686 0.000 -0.794) 1.049 5.830 ( -0.686 0.000 0.794) 1.049 5.901 ( 1.781 0.000 -1.021) 2.053 5.901 ( 1.781 0.000 1.021) 2.053 5.939 ( 8.226 0.000 -2.000) 8.465 5.939 ( 8.226 0.000 2.000) 8.465 6.023 ( 6.724 0.000 -2.685) 7.240 6.023 ( 6.724 0.000 2.685) 7.240 6.038 ( 3.047 0.000 -1.853) 3.567 6.038 ( 3.047 0.000 1.853) 3.567 6.083 ( 0.819 0.000 -1.509) 1.717 6.083 ( 0.819 0.000 1.509) 1.717 6.207 ( 3.716 0.000 -8.846) 9.595 6.207 ( 3.716 0.000 8.846) 9.595 6.300 ( -0.492 0.000 -6.654) 6.672 6.300 ( -0.492 0.000 6.654) 6.672 6.300 ( 5.996 0.000 -5.268) 7.982 6.300 ( 5.996 0.000 5.268) 7.982 6.545 ( -4.972 0.000 -2.748) 5.681 6.545 ( -4.972 0.000 2.748) 5.681 6.844 ( 0.888 0.000 -3.645) 3.752 6.844 ( 0.888 0.000 3.645) 3.752 6.874 ( 0.963 0.000 -9.628) 9.676 6.874 ( 0.963 0.000 9.628) 9.676 6.951 ( -1.775 0.000 -4.132) 4.497 6.951 ( -1.775 0.000 4.132) 4.497 7.075 ( -8.130 0.000 -2.431) 8.486 7.075 ( -8.130 0.000 2.431) 8.486 7.155 ( -4.997 0.000 -6.533) 8.225 7.155 ( -4.997 0.000 6.533) 8.225 7.259 ( -6.827 0.000 -1.910) 7.089 7.259 ( -6.827 0.000 1.910) 7.089 7.968 ( -0.349 0.000 -1.066) 1.122 7.968 ( -0.349 0.000 1.066) 1.122 8.036 ( -3.270 0.000 -2.312) 4.004 8.036 ( -3.270 0.000 2.312) 4.004 ======================= Grid point 116 (45/50) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.639 ( -0.000 0.000 0.000) 0.000 1.639 ( -0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.680 ( -0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.957 ( -0.000 0.000 -0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 -0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.194 ( -0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 -0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 -0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.283 ( -0.000 0.000 -0.000) 0.000 2.283 ( -0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( -0.000 0.000 0.000) 0.000 2.371 ( -0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.410 ( -0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.512 ( -0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 -0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.739 ( -0.000 0.000 -0.000) 0.000 2.739 ( -0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 -0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.811 ( -0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 -0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.289 ( -0.000 0.000 -0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.292 ( -0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.357 ( -0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.754 ( -0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.944 ( -0.000 0.000 0.000) 0.000 3.944 ( -0.000 0.000 0.000) 0.000 5.634 ( -0.000 0.000 -0.000) 0.000 5.634 ( 0.000 0.000 -0.000) 0.000 5.635 ( -0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 -0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.129 ( -0.000 0.000 -0.000) 0.000 6.129 ( 0.000 0.000 -0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.243 ( -0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.281 ( -0.000 0.000 0.000) 0.000 6.406 ( -0.000 0.000 0.000) 0.000 6.406 ( 0.000 0.000 0.000) 0.000 6.448 ( -0.000 0.000 -0.000) 0.000 6.448 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 -0.000) 0.000 6.857 ( -0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 6.916 ( -0.000 0.000 -0.000) 0.000 6.916 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 -0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.181 ( -0.000 0.000 -0.000) 0.000 7.181 ( -0.000 0.000 0.000) 0.000 7.972 ( 0.000 0.000 -0.000) 0.000 7.972 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 7.995 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 126 (46/50) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.000 0.122 -3.057) 3.059 1.109 ( 0.000 0.122 3.057) 3.059 1.183 ( 0.000 -2.281 -1.791) 2.900 1.183 ( 0.000 -2.281 1.791) 2.900 1.384 ( 0.000 3.146 -0.290) 3.159 1.384 ( 0.000 3.146 0.290) 3.159 1.592 ( 0.000 3.159 -4.525) 5.519 1.592 ( 0.000 3.159 4.525) 5.519 1.658 ( 0.000 -3.176 -1.176) 3.387 1.658 ( 0.000 -3.176 1.176) 3.387 1.701 ( 0.000 -3.487 -4.400) 5.615 1.701 ( 0.000 -3.487 4.400) 5.615 1.926 ( 0.000 2.468 -1.126) 2.713 1.926 ( 0.000 2.468 1.126) 2.713 1.973 ( 0.000 5.617 -2.973) 6.356 1.973 ( 0.000 5.617 2.973) 6.356 2.137 ( 0.000 -4.691 -2.381) 5.261 2.137 ( 0.000 -4.691 2.381) 5.261 2.159 ( 0.000 -6.299 -4.523) 7.755 2.159 ( 0.000 -6.299 4.523) 7.755 2.319 ( 0.000 4.357 -7.192) 8.409 2.319 ( 0.000 4.357 7.192) 8.409 2.381 ( 0.000 -0.166 -1.959) 1.966 2.381 ( 0.000 -0.166 1.959) 1.966 2.460 ( 0.000 2.287 -0.357) 2.314 2.460 ( 0.000 2.287 0.357) 2.314 2.512 ( 0.000 1.078 -3.376) 3.544 2.512 ( 0.000 1.078 3.376) 3.544 2.600 ( 0.000 -1.896 -4.193) 4.602 2.600 ( 0.000 -1.896 4.193) 4.602 2.784 ( 0.000 1.085 -0.984) 1.465 2.784 ( 0.000 1.085 0.984) 1.465 2.848 ( 0.000 0.963 -1.968) 2.191 2.848 ( 0.000 0.963 1.968) 2.191 2.907 ( 0.000 -4.674 -3.796) 6.022 2.907 ( 0.000 -4.674 3.796) 6.022 3.000 ( 0.000 3.862 -4.426) 5.874 3.000 ( 0.000 3.862 4.426) 5.874 3.082 ( 0.000 -2.411 -7.448) 7.829 3.082 ( 0.000 -2.411 7.448) 7.829 3.177 ( 0.000 3.045 -2.388) 3.869 3.177 ( 0.000 3.045 2.388) 3.869 3.252 ( 0.000 0.072 -6.676) 6.677 3.252 ( 0.000 0.072 6.676) 6.677 3.363 ( 0.000 -1.036 -0.885) 1.363 3.363 ( 0.000 -1.036 0.885) 1.363 3.401 ( 0.000 -3.446 -0.403) 3.469 3.401 ( 0.000 -3.446 0.403) 3.469 3.578 ( 0.000 2.687 -1.704) 3.182 3.578 ( 0.000 2.687 1.704) 3.182 3.688 ( 0.000 0.957 -2.477) 2.656 3.688 ( 0.000 0.957 2.477) 2.656 3.719 ( 0.000 -0.886 -2.289) 2.454 3.719 ( 0.000 -0.886 2.289) 2.454 3.746 ( 0.000 -0.573 -0.798) 0.982 3.746 ( 0.000 -0.573 0.798) 0.982 5.433 ( 0.000 0.013 -2.297) 2.297 5.433 ( 0.000 0.013 2.297) 2.297 5.437 ( 0.000 -0.006 -2.317) 2.317 5.437 ( 0.000 -0.006 2.317) 2.317 5.524 ( 0.000 0.037 -0.078) 0.086 5.524 ( 0.000 0.037 0.078) 0.086 5.577 ( 0.000 -0.075 -0.124) 0.145 5.577 ( 0.000 -0.075 0.124) 0.145 5.949 ( 0.000 -1.139 -1.123) 1.600 5.949 ( 0.000 -1.139 1.123) 1.600 5.983 ( 0.000 -0.004 -0.029) 0.029 5.983 ( 0.000 -0.004 0.029) 0.029 5.989 ( 0.000 0.027 -0.497) 0.498 5.989 ( 0.000 0.027 0.497) 0.498 5.999 ( 0.000 -0.034 -0.017) 0.038 5.999 ( 0.000 -0.034 0.017) 0.038 6.019 ( 0.000 0.313 -9.449) 9.454 6.019 ( 0.000 0.313 9.449) 9.454 6.032 ( 0.000 -0.238 -9.513) 9.515 6.032 ( 0.000 -0.238 9.513) 9.515 6.317 ( 0.000 1.743 -1.955) 2.619 6.317 ( 0.000 1.743 1.955) 2.619 6.622 ( 0.000 1.359 -0.895) 1.627 6.622 ( 0.000 1.359 0.895) 1.627 6.757 ( 0.000 -5.741 -0.832) 5.801 6.757 ( 0.000 -5.741 0.832) 5.801 6.881 ( 0.000 -0.100 -0.351) 0.364 6.881 ( 0.000 -0.100 0.351) 0.364 7.161 ( 0.000 14.110 -4.110) 14.697 7.161 ( 0.000 14.110 4.110) 14.697 7.375 ( 0.000 -4.743 -9.632) 10.736 7.375 ( 0.000 -4.743 9.632) 10.736 7.470 ( 0.000 -0.178 -1.737) 1.746 7.470 ( 0.000 -0.178 1.737) 1.746 7.527 ( 0.000 -7.241 -0.736) 7.278 7.527 ( 0.000 -7.241 0.736) 7.278 8.077 ( 0.000 3.196 -3.329) 4.615 8.077 ( 0.000 3.196 3.329) 4.615 8.191 ( 0.000 -1.125 -1.443) 1.830 8.191 ( 0.000 -1.125 1.443) 1.830 ======================= Grid point 128 (47/50) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 8.612 1.044 -0.845) 8.717 1.216 ( 8.612 1.044 0.845) 8.717 1.240 ( 6.583 -1.255 -4.814) 8.251 1.240 ( 6.583 -1.255 4.814) 8.251 1.377 ( 0.642 0.116 -2.239) 2.332 1.377 ( 0.642 0.116 2.239) 2.332 1.617 ( 0.774 -0.769 -2.053) 2.325 1.617 ( 0.774 -0.769 2.053) 2.325 1.698 ( 5.765 3.063 -1.968) 6.819 1.698 ( 5.765 3.063 1.968) 6.819 1.769 ( 5.609 -3.036 -4.267) 7.673 1.769 ( 5.609 -3.036 4.267) 7.673 1.910 ( -2.264 4.052 -3.129) 5.598 1.910 ( -2.264 4.052 3.129) 5.598 1.981 ( 1.713 -0.327 -1.666) 2.412 1.981 ( 1.713 -0.327 1.666) 2.412 2.121 ( -0.914 -4.781 -0.817) 4.935 2.121 ( -0.914 -4.781 0.817) 4.935 2.193 ( 2.651 -3.817 -3.463) 5.796 2.193 ( 2.651 -3.817 3.463) 5.796 2.323 ( 0.502 3.729 -5.995) 7.077 2.323 ( 0.502 3.729 5.995) 7.077 2.367 ( -1.271 0.925 -2.230) 2.728 2.367 ( -1.271 0.925 2.230) 2.728 2.427 ( -3.322 1.041 -2.066) 4.049 2.427 ( -3.322 1.041 2.066) 4.049 2.516 ( 0.027 2.845 -3.184) 4.270 2.516 ( 0.027 2.845 3.184) 4.270 2.567 ( -1.808 -1.475 -3.977) 4.611 2.567 ( -1.808 -1.475 3.977) 4.611 2.734 ( -4.303 -0.174 -1.580) 4.587 2.734 ( -4.303 -0.174 1.580) 4.587 2.851 ( -0.734 -0.539 -5.223) 5.302 2.851 ( -0.734 -0.539 5.223) 5.302 2.886 ( -2.471 -0.833 -3.440) 4.317 2.886 ( -2.471 -0.833 3.440) 4.317 2.994 ( -0.256 1.767 -1.819) 2.549 2.994 ( -0.256 1.767 1.819) 2.549 3.042 ( -2.431 -2.956 -3.903) 5.466 3.042 ( -2.431 -2.956 3.903) 5.466 3.181 ( -1.074 3.216 -2.290) 4.092 3.181 ( -1.074 3.216 2.290) 4.092 3.263 ( -0.839 -0.351 -2.570) 2.726 3.263 ( -0.839 -0.351 2.570) 2.726 3.333 ( -2.564 -0.690 -2.357) 3.551 3.333 ( -2.564 -0.690 2.357) 3.551 3.396 ( 1.973 -1.318 -0.828) 2.513 3.396 ( 1.973 -1.318 0.828) 2.513 3.614 ( 2.386 -0.145 -1.647) 2.903 3.614 ( 2.386 -0.145 1.647) 2.903 3.692 ( 1.153 2.158 -3.509) 4.277 3.692 ( 1.153 2.158 3.509) 4.277 3.737 ( 2.563 -1.618 -4.399) 5.342 3.737 ( 2.563 -1.618 4.399) 5.342 3.802 ( 3.879 0.098 -0.854) 3.973 3.802 ( 3.879 0.098 0.854) 3.973 5.513 ( 6.420 0.101 -2.558) 6.911 5.513 ( 6.420 0.101 2.558) 6.911 5.518 ( 7.983 -0.102 -2.985) 8.523 5.518 ( 7.983 -0.102 2.985) 8.523 5.555 ( 3.786 0.057 -0.453) 3.813 5.555 ( 3.786 0.057 0.453) 3.813 5.586 ( 0.833 -0.087 -0.175) 0.856 5.586 ( 0.833 -0.087 0.175) 0.856 5.911 ( -2.044 -0.772 -0.726) 2.302 5.911 ( -2.044 -0.772 0.726) 2.302 5.967 ( -1.272 -0.447 -0.155) 1.357 5.967 ( -1.272 -0.447 0.155) 1.357 6.007 ( 0.985 0.968 -1.492) 2.033 6.007 ( 0.985 0.968 1.492) 2.033 6.029 ( 1.990 -0.316 -3.133) 3.725 6.029 ( 1.990 -0.316 3.133) 3.725 6.045 ( 2.393 0.476 -7.236) 7.636 6.045 ( 2.393 0.476 7.236) 7.636 6.076 ( 4.323 -1.044 -6.776) 8.105 6.076 ( 4.323 -1.044 6.776) 8.105 6.321 ( 0.462 2.093 -2.023) 2.948 6.321 ( 0.462 2.093 2.023) 2.948 6.616 ( -0.808 -0.180 -1.164) 1.428 6.616 ( -0.808 -0.180 1.164) 1.428 6.765 ( 0.959 -4.199 -1.023) 4.427 6.765 ( 0.959 -4.199 1.023) 4.427 6.877 ( -0.447 -0.060 -0.681) 0.817 6.877 ( -0.447 -0.060 0.681) 0.817 7.141 ( -1.901 13.055 -3.971) 13.777 7.141 ( -1.901 13.055 3.971) 13.777 7.340 ( -3.582 -3.670 -8.917) 10.287 7.340 ( -3.582 -3.670 8.917) 10.287 7.419 ( -5.017 -0.183 -2.276) 5.513 7.419 ( -5.017 -0.183 2.276) 5.513 7.471 ( -5.421 -7.320 -1.199) 9.187 7.471 ( -5.421 -7.320 1.199) 9.187 8.058 ( -1.821 2.946 -3.089) 4.641 8.058 ( -1.821 2.946 3.089) 4.641 8.163 ( -2.683 -1.182 -1.535) 3.310 8.163 ( -2.683 -1.182 1.535) 3.310 ======================= Grid point 130 (48/50) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 6.848 1.098 -0.647) 6.966 1.353 ( 6.848 1.098 0.647) 6.966 1.408 ( 6.335 1.580 -2.317) 6.928 1.408 ( 6.335 1.580 2.317) 6.928 1.483 ( 10.480 -2.538 -2.197) 11.005 1.483 ( 10.480 -2.538 2.197) 11.005 1.646 ( 2.439 -0.441 -1.860) 3.099 1.646 ( 2.439 -0.441 1.860) 3.099 1.825 ( 4.659 3.918 -0.892) 6.153 1.825 ( 4.659 3.918 0.892) 6.153 1.858 ( 2.224 4.503 -0.250) 5.029 1.858 ( 2.224 4.503 0.250) 5.029 1.922 ( 6.175 -5.851 -3.159) 9.074 1.922 ( 6.175 -5.851 3.159) 9.074 2.006 ( 1.234 -5.799 -1.093) 6.029 2.006 ( 1.234 -5.799 1.093) 6.029 2.133 ( 2.141 0.589 -3.203) 3.897 2.133 ( 2.141 0.589 3.203) 3.897 2.241 ( 1.975 -2.285 -4.064) 5.063 2.241 ( 1.975 -2.285 4.064) 5.063 2.321 ( -2.639 3.211 -1.106) 4.301 2.321 ( -2.639 3.211 1.106) 4.301 2.343 ( 0.807 1.535 -2.195) 2.797 2.343 ( 0.807 1.535 2.195) 2.797 2.367 ( -1.676 -1.997 -1.910) 3.232 2.367 ( -1.676 -1.997 1.910) 3.232 2.511 ( -0.531 4.343 -2.129) 4.865 2.511 ( -0.531 4.343 2.129) 4.865 2.540 ( -2.257 1.566 -0.363) 2.771 2.540 ( -2.257 1.566 0.363) 2.771 2.637 ( -4.784 -0.706 -0.944) 4.927 2.637 ( -4.784 -0.706 0.944) 4.927 2.810 ( -2.773 -2.323 -3.873) 5.300 2.810 ( -2.773 -2.323 3.873) 5.300 2.825 ( -3.271 -1.339 -2.715) 4.457 2.825 ( -3.271 -1.339 2.715) 4.457 2.936 ( -5.460 0.794 -1.440) 5.702 2.936 ( -5.460 0.794 1.440) 5.702 3.010 ( -2.974 -0.136 -0.889) 3.107 3.010 ( -2.974 -0.136 0.889) 3.107 3.171 ( 1.038 0.624 -2.129) 2.449 3.171 ( 1.038 0.624 2.129) 2.449 3.203 ( -2.403 0.141 -1.988) 3.122 3.203 ( -2.403 0.141 1.988) 3.122 3.322 ( 0.905 0.944 -2.015) 2.403 3.322 ( 0.905 0.944 2.015) 2.403 3.424 ( -0.824 -1.082 -0.980) 1.677 3.424 ( -0.824 -1.082 0.980) 1.677 3.677 ( 4.234 -1.197 -1.323) 4.595 3.677 ( 4.234 -1.197 1.323) 4.595 3.730 ( 1.927 0.123 -0.779) 2.082 3.730 ( 1.927 0.123 0.779) 2.082 3.798 ( 3.363 0.935 -1.288) 3.721 3.798 ( 3.363 0.935 1.288) 3.721 3.877 ( 3.435 -0.136 -0.349) 3.455 3.877 ( 3.435 -0.136 0.349) 3.455 5.587 ( 2.435 0.114 -0.237) 2.449 5.587 ( 2.435 0.114 0.237) 2.449 5.601 ( 1.031 -0.174 -0.255) 1.076 5.601 ( 1.031 -0.174 0.255) 1.076 5.723 ( 11.522 0.084 -3.386) 12.009 5.723 ( 11.522 0.084 3.386) 12.009 5.727 ( 10.705 -0.124 -3.706) 11.329 5.727 ( 10.705 -0.124 3.706) 11.329 5.884 ( -0.566 0.219 -0.501) 0.787 5.884 ( -0.566 0.219 0.501) 0.787 5.940 ( -1.033 -1.653 -0.684) 2.066 5.940 ( -1.033 -1.653 0.684) 2.066 6.030 ( 1.285 1.347 -1.589) 2.448 6.030 ( 1.285 1.347 1.589) 2.448 6.064 ( 1.568 -0.110 -3.637) 3.962 6.064 ( 1.568 -0.110 3.637) 3.962 6.122 ( 5.049 0.512 -6.106) 7.940 6.122 ( 5.049 0.512 6.106) 7.940 6.169 ( 4.868 -1.346 -4.443) 6.727 6.169 ( 4.868 -1.346 4.443) 6.727 6.333 ( 0.704 2.604 -2.291) 3.539 6.333 ( 0.704 2.604 2.291) 3.539 6.584 ( -2.542 -2.328 -1.359) 3.705 6.584 ( -2.542 -2.328 1.359) 3.705 6.799 ( 2.323 -1.587 -0.942) 2.967 6.799 ( 2.323 -1.587 0.942) 2.967 6.865 ( -0.721 -0.113 -1.515) 1.681 6.865 ( -0.721 -0.113 1.515) 1.681 7.090 ( -3.155 9.911 -2.662) 10.736 7.090 ( -3.155 9.911 2.662) 10.736 7.235 ( -7.071 -0.914 -5.609) 9.072 7.235 ( -7.071 -0.914 5.609) 9.072 7.288 ( -7.677 -0.228 -3.340) 8.375 7.288 ( -7.677 -0.228 3.340) 8.375 7.337 ( -7.316 -7.195 -2.432) 10.546 7.337 ( -7.316 -7.195 2.432) 10.546 8.016 ( -2.180 2.202 -2.225) 3.815 8.016 ( -2.180 2.202 2.225) 3.815 8.096 ( -3.788 -1.162 -1.695) 4.309 8.096 ( -3.788 -1.162 1.695) 4.309 ======================= Grid point 132 (49/50) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 6.497 1.068 -0.948) 6.652 1.485 ( 6.497 1.068 0.948) 6.652 1.542 ( 6.657 1.620 -1.002) 6.924 1.542 ( 6.657 1.620 1.002) 6.924 1.629 ( 3.102 -1.937 -2.207) 4.272 1.629 ( 3.102 -1.937 2.207) 4.272 1.703 ( 1.780 1.039 -1.541) 2.573 1.703 ( 1.780 1.039 1.541) 2.573 1.863 ( 2.914 1.739 -3.628) 4.968 1.863 ( 2.914 1.739 3.628) 4.968 1.923 ( 1.970 -2.722 -2.137) 3.982 1.923 ( 1.970 -2.722 2.137) 3.982 2.044 ( 6.018 -0.209 -3.741) 7.089 2.044 ( 6.018 -0.209 3.741) 7.089 2.103 ( 6.777 -5.406 -2.277) 8.963 2.103 ( 6.777 -5.406 2.277) 8.963 2.175 ( 2.415 2.122 -2.833) 4.284 2.175 ( 2.415 2.122 2.833) 4.284 2.264 ( 0.055 -0.359 -2.987) 3.009 2.264 ( 0.055 -0.359 2.987) 3.009 2.288 ( -0.271 0.611 -0.935) 1.150 2.288 ( -0.271 0.611 0.935) 1.150 2.346 ( -0.687 -0.328 -2.035) 2.173 2.346 ( -0.687 -0.328 2.035) 2.173 2.372 ( 1.403 1.407 -3.040) 3.632 2.372 ( 1.403 1.407 3.040) 3.632 2.440 ( -5.379 -0.098 -0.910) 5.456 2.440 ( -5.379 -0.098 0.910) 5.456 2.483 ( -3.594 0.323 -0.744) 3.685 2.483 ( -3.594 0.323 0.744) 3.685 2.570 ( -2.895 1.557 -0.251) 3.297 2.570 ( -2.895 1.557 0.251) 3.297 2.741 ( -2.602 0.594 -0.792) 2.784 2.741 ( -2.602 0.594 0.792) 2.784 2.796 ( -0.464 -0.098 -1.011) 1.117 2.796 ( -0.464 -0.098 1.011) 1.117 2.842 ( -3.049 -0.396 -0.949) 3.218 2.842 ( -3.049 -0.396 0.949) 3.218 2.888 ( -7.791 -0.035 -0.664) 7.819 2.888 ( -7.791 -0.035 0.664) 7.819 3.209 ( 2.782 0.735 -3.015) 4.168 3.209 ( 2.782 0.735 3.015) 4.168 3.226 ( 3.280 -0.396 -0.748) 3.387 3.226 ( 3.280 -0.396 0.748) 3.387 3.331 ( -0.658 1.318 -1.104) 1.841 3.331 ( -0.658 1.318 1.104) 1.841 3.375 ( -3.336 -1.780 -0.884) 3.883 3.375 ( -3.336 -1.780 0.884) 3.883 3.743 ( 1.674 -0.089 -1.669) 2.366 3.743 ( 1.674 -0.089 1.669) 2.366 3.758 ( 1.156 -1.537 -0.511) 1.989 3.758 ( 1.156 -1.537 0.511) 1.989 3.869 ( 3.652 1.910 -0.129) 4.124 3.869 ( 3.652 1.910 0.129) 4.124 3.928 ( 1.608 -0.543 -0.167) 1.706 3.928 ( 1.608 -0.543 0.167) 1.706 5.619 ( 1.076 0.124 -0.378) 1.147 5.619 ( 1.076 0.124 0.378) 1.147 5.626 ( 1.186 -0.165 -0.474) 1.288 5.626 ( 1.186 -0.165 0.474) 1.288 5.836 ( -0.220 0.904 -0.754) 1.198 5.836 ( -0.220 0.904 0.754) 1.198 5.866 ( 1.011 -2.412 -0.853) 2.751 5.866 ( 1.011 -2.412 0.853) 2.751 5.967 ( 8.219 1.924 -1.837) 8.638 5.967 ( 8.219 1.924 1.837) 8.638 5.998 ( 7.738 -1.747 -1.880) 8.152 5.998 ( 7.738 -1.747 1.880) 8.152 6.058 ( 1.887 0.925 -1.478) 2.569 6.058 ( 1.887 0.925 1.478) 2.569 6.093 ( 1.753 0.647 -1.080) 2.158 6.093 ( 1.753 0.647 1.080) 2.158 6.219 ( 3.848 1.364 -8.113) 9.083 6.219 ( 3.848 1.364 8.113) 9.083 6.255 ( 3.281 -2.375 -6.725) 7.851 6.255 ( 3.281 -2.375 6.725) 7.851 6.350 ( 1.456 2.441 -2.082) 3.523 6.350 ( 1.456 2.441 2.082) 3.523 6.516 ( -4.245 -2.229 -1.248) 4.954 6.516 ( -4.245 -2.229 1.248) 4.954 6.843 ( 1.598 -0.001 -2.945) 3.351 6.843 ( 1.598 -0.001 2.945) 3.351 6.855 ( 0.294 -0.867 -4.235) 4.332 6.855 ( 0.294 -0.867 4.235) 4.332 7.017 ( -4.333 5.120 -1.309) 6.834 7.017 ( -4.333 5.120 1.309) 6.834 7.078 ( -7.965 0.122 -2.010) 8.216 7.078 ( -7.965 0.122 2.010) 8.216 7.154 ( -4.683 0.167 -4.504) 6.499 7.154 ( -4.683 0.167 4.504) 6.499 7.212 ( -5.053 -4.324 -2.252) 7.022 7.212 ( -5.053 -4.324 2.252) 7.022 7.983 ( -0.971 1.210 -0.925) 1.806 7.983 ( -0.971 1.210 0.925) 1.806 8.027 ( -2.985 -0.811 -1.567) 3.467 8.027 ( -2.985 -0.811 1.567) 3.467 ======================= Grid point 134 (50/50) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 0.000 3.739 0.000) 3.739 1.573 ( 0.000 3.739 0.000) 3.739 1.622 ( -0.000 -1.739 0.000) 1.739 1.622 ( 0.000 -1.739 0.000) 1.739 1.655 ( -0.000 1.164 0.000) 1.164 1.655 ( 0.000 1.164 0.000) 1.164 1.682 ( 0.000 -0.946 0.000) 0.946 1.682 ( 0.000 -0.946 0.000) 0.946 1.928 ( 0.000 -2.525 -0.000) 2.525 1.928 ( -0.000 -2.525 0.000) 2.525 1.935 ( -0.000 -2.039 -0.000) 2.039 1.935 ( 0.000 -2.039 0.000) 2.039 2.108 ( 0.000 4.628 0.000) 4.628 2.108 ( 0.000 4.628 0.000) 4.628 2.176 ( -0.000 -2.869 0.000) 2.869 2.176 ( 0.000 -2.869 0.000) 2.869 2.242 ( -0.000 0.389 -0.000) 0.389 2.242 ( -0.000 0.389 0.000) 0.389 2.253 ( 0.000 -1.270 -0.000) 1.270 2.253 ( 0.000 -1.270 0.000) 1.270 2.294 ( 0.000 0.895 -0.000) 0.895 2.294 ( 0.000 0.895 0.000) 0.895 2.303 ( -0.000 -0.213 0.000) 0.213 2.303 ( -0.000 -0.213 0.000) 0.213 2.371 ( -0.000 0.723 0.000) 0.723 2.371 ( 0.000 0.723 0.000) 0.723 2.394 ( -0.000 -1.620 0.000) 1.620 2.394 ( 0.000 -1.620 0.000) 1.620 2.476 ( 0.000 0.941 -0.000) 0.941 2.476 ( 0.000 0.941 0.000) 0.941 2.498 ( -0.000 -1.389 0.000) 1.389 2.498 ( 0.000 -1.389 0.000) 1.389 2.746 ( 0.000 1.309 -0.000) 1.309 2.746 ( 0.000 1.309 0.000) 1.309 2.754 ( -0.000 0.612 -0.000) 0.612 2.754 ( -0.000 0.612 0.000) 0.612 2.808 ( -0.000 1.043 0.000) 1.043 2.808 ( 0.000 1.043 0.000) 1.043 2.814 ( 0.000 0.266 0.000) 0.266 2.814 ( 0.000 0.266 0.000) 0.266 3.257 ( 0.000 2.001 -0.000) 2.001 3.257 ( 0.000 2.001 0.000) 2.001 3.287 ( -0.000 -0.763 0.000) 0.763 3.287 ( 0.000 -0.763 0.000) 0.763 3.295 ( -0.000 0.707 -0.000) 0.707 3.295 ( 0.000 0.707 0.000) 0.707 3.326 ( -0.000 -2.940 0.000) 2.940 3.326 ( 0.000 -2.940 0.000) 2.940 3.756 ( 0.000 0.434 0.000) 0.434 3.756 ( 0.000 0.434 0.000) 0.434 3.770 ( 0.000 -1.074 0.000) 1.074 3.770 ( 0.000 -1.074 0.000) 1.074 3.916 ( 0.000 1.496 0.000) 1.496 3.916 ( 0.000 1.496 0.000) 1.496 3.938 ( -0.000 -0.841 0.000) 0.841 3.938 ( 0.000 -0.841 0.000) 0.841 5.634 ( -0.000 0.003 -0.000) 0.003 5.634 ( 0.000 0.003 -0.000) 0.003 5.635 ( -0.000 -0.032 0.000) 0.032 5.635 ( 0.000 -0.032 0.000) 0.032 5.828 ( 0.000 1.356 0.000) 1.356 5.828 ( 0.000 1.356 0.000) 1.356 5.867 ( 0.000 -3.157 0.000) 3.157 5.867 ( 0.000 -3.157 0.000) 3.157 6.037 ( 0.000 2.501 0.000) 2.501 6.037 ( 0.000 2.501 0.000) 2.501 6.066 ( 0.000 -1.061 0.000) 1.061 6.066 ( 0.000 -1.061 0.000) 1.061 6.127 ( 0.000 0.872 -0.000) 0.872 6.127 ( 0.000 0.872 0.000) 0.872 6.133 ( -0.000 0.215 -0.000) 0.215 6.133 ( -0.000 0.215 0.000) 0.215 6.252 ( -0.000 1.105 0.000) 1.105 6.252 ( -0.000 1.105 0.000) 1.105 6.273 ( 0.000 -1.004 0.000) 1.004 6.273 ( 0.000 -1.004 0.000) 1.004 6.411 ( -0.000 0.681 0.000) 0.681 6.411 ( 0.000 0.681 0.000) 0.681 6.432 ( 0.000 -1.567 0.000) 1.567 6.432 ( 0.000 -1.567 0.000) 1.567 6.858 ( 0.000 0.200 -0.000) 0.200 6.858 ( -0.000 0.200 0.000) 0.200 6.870 ( 0.000 -1.410 -0.000) 1.410 6.870 ( 0.000 -1.410 0.000) 1.410 6.962 ( -0.000 2.364 -0.000) 2.364 6.962 ( 0.000 2.364 0.000) 2.364 6.974 ( 0.000 0.587 -0.000) 0.587 6.974 ( 0.000 0.587 0.000) 0.587 7.119 ( 0.000 0.869 -0.000) 0.869 7.119 ( 0.000 0.869 0.000) 0.869 7.154 ( -0.000 -2.689 -0.000) 2.689 7.154 ( 0.000 -2.689 0.000) 2.689 7.979 ( 0.000 0.697 0.000) 0.697 7.979 ( 0.000 0.697 0.000) 0.697 7.990 ( -0.000 -0.525 0.000) 0.525 7.990 ( -0.000 -0.525 0.000) 0.525 =================== 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 3/18432 10.0 337.050 395.970 331.355 0.000 0.000 0.000 3/18432 20.0 67.738 55.874 53.222 0.000 0.000 0.000 3/18432 30.0 28.438 21.195 20.297 0.000 0.000 0.000 3/18432 40.0 16.997 12.352 11.755 0.000 0.000 0.000 3/18432 50.0 11.943 8.617 8.169 0.000 0.000 0.000 3/18432 60.0 9.160 6.591 6.241 0.000 0.000 0.000 3/18432 70.0 7.422 5.332 5.052 0.000 0.000 0.000 3/18432 80.0 6.244 4.480 4.251 0.000 0.000 0.000 3/18432 90.0 5.396 3.867 3.678 0.000 0.000 0.000 3/18432 100.0 4.759 3.406 3.247 0.000 0.000 0.000 3/18432 110.0 4.262 3.047 2.912 0.000 0.000 0.000 3/18432 120.0 3.864 2.759 2.643 0.000 0.000 0.000 3/18432 130.0 3.537 2.523 2.422 0.000 0.000 0.000 3/18432 140.0 3.263 2.325 2.237 0.000 0.000 0.000 3/18432 150.0 3.031 2.158 2.079 0.000 0.000 0.000 3/18432 160.0 2.830 2.014 1.943 0.000 0.000 0.000 3/18432 170.0 2.655 1.888 1.824 0.000 0.000 0.000 3/18432 180.0 2.502 1.778 1.720 0.000 0.000 0.000 3/18432 190.0 2.366 1.680 1.627 0.000 0.000 0.000 3/18432 200.0 2.244 1.593 1.544 0.000 0.000 0.000 3/18432 210.0 2.134 1.514 1.469 0.000 0.000 0.000 3/18432 220.0 2.035 1.444 1.402 0.000 0.000 0.000 3/18432 230.0 1.945 1.379 1.340 0.000 0.000 0.000 3/18432 240.0 1.863 1.320 1.284 0.000 0.000 0.000 3/18432 250.0 1.787 1.266 1.232 0.000 0.000 0.000 3/18432 260.0 1.718 1.217 1.184 0.000 0.000 0.000 3/18432 270.0 1.653 1.171 1.140 0.000 0.000 0.000 3/18432 280.0 1.594 1.129 1.100 0.000 0.000 0.000 3/18432 290.0 1.538 1.089 1.062 0.000 0.000 0.000 3/18432 300.0 1.487 1.052 1.026 0.000 0.000 0.000 3/18432 310.0 1.439 1.018 0.993 0.000 0.000 0.000 3/18432 320.0 1.394 0.986 0.962 0.000 0.000 0.000 3/18432 330.0 1.351 0.956 0.933 0.000 0.000 0.000 3/18432 340.0 1.311 0.928 0.905 0.000 0.000 0.000 3/18432 350.0 1.274 0.901 0.880 0.000 0.000 0.000 3/18432 360.0 1.238 0.876 0.855 0.000 0.000 0.000 3/18432 370.0 1.205 0.852 0.832 0.000 0.000 0.000 3/18432 380.0 1.173 0.830 0.810 0.000 0.000 0.000 3/18432 390.0 1.143 0.808 0.790 0.000 0.000 0.000 3/18432 400.0 1.115 0.788 0.770 0.000 0.000 0.000 3/18432 410.0 1.087 0.769 0.751 0.000 0.000 0.000 3/18432 420.0 1.061 0.750 0.733 0.000 0.000 0.000 3/18432 430.0 1.037 0.733 0.716 0.000 0.000 0.000 3/18432 440.0 1.013 0.716 0.700 0.000 0.000 0.000 3/18432 450.0 0.991 0.700 0.685 0.000 0.000 0.000 3/18432 460.0 0.969 0.685 0.670 0.000 0.000 0.000 3/18432 470.0 0.949 0.670 0.656 0.000 0.000 0.000 3/18432 480.0 0.929 0.656 0.642 0.000 0.000 0.000 3/18432 490.0 0.910 0.643 0.629 0.000 0.000 0.000 3/18432 500.0 0.892 0.630 0.617 0.000 0.000 0.000 3/18432 510.0 0.875 0.618 0.605 0.000 0.000 0.000 3/18432 520.0 0.858 0.606 0.593 0.000 0.000 0.000 3/18432 530.0 0.842 0.594 0.582 0.000 0.000 0.000 3/18432 540.0 0.826 0.583 0.571 0.000 0.000 0.000 3/18432 550.0 0.811 0.573 0.561 0.000 0.000 0.000 3/18432 560.0 0.797 0.563 0.551 0.000 0.000 0.000 3/18432 570.0 0.783 0.553 0.541 0.000 0.000 0.000 3/18432 580.0 0.769 0.543 0.532 0.000 0.000 0.000 3/18432 590.0 0.756 0.534 0.523 0.000 0.000 0.000 3/18432 600.0 0.744 0.525 0.514 0.000 0.000 0.000 3/18432 610.0 0.732 0.517 0.506 0.000 0.000 0.000 3/18432 620.0 0.720 0.508 0.498 0.000 0.000 0.000 3/18432 630.0 0.708 0.500 0.490 0.000 0.000 0.000 3/18432 640.0 0.697 0.492 0.482 0.000 0.000 0.000 3/18432 650.0 0.687 0.485 0.475 0.000 0.000 0.000 3/18432 660.0 0.676 0.477 0.468 0.000 0.000 0.000 3/18432 670.0 0.666 0.470 0.461 0.000 0.000 0.000 3/18432 680.0 0.657 0.463 0.454 0.000 0.000 0.000 3/18432 690.0 0.647 0.457 0.447 0.000 0.000 0.000 3/18432 700.0 0.638 0.450 0.441 0.000 0.000 0.000 3/18432 710.0 0.629 0.444 0.435 0.000 0.000 0.000 3/18432 720.0 0.620 0.438 0.429 0.000 0.000 0.000 3/18432 730.0 0.612 0.432 0.423 0.000 0.000 0.000 3/18432 740.0 0.603 0.426 0.417 0.000 0.000 0.000 3/18432 750.0 0.595 0.420 0.412 0.000 0.000 0.000 3/18432 760.0 0.588 0.415 0.406 0.000 0.000 0.000 3/18432 770.0 0.580 0.409 0.401 0.000 0.000 0.000 3/18432 780.0 0.573 0.404 0.396 0.000 0.000 0.000 3/18432 790.0 0.565 0.399 0.391 0.000 0.000 0.000 3/18432 800.0 0.558 0.394 0.386 0.000 0.000 0.000 3/18432 810.0 0.551 0.389 0.381 0.000 0.000 0.000 3/18432 820.0 0.545 0.384 0.377 0.000 0.000 0.000 3/18432 830.0 0.538 0.380 0.372 0.000 0.000 0.000 3/18432 840.0 0.532 0.375 0.368 0.000 0.000 0.000 3/18432 850.0 0.526 0.371 0.364 0.000 0.000 0.000 3/18432 860.0 0.520 0.367 0.359 0.000 0.000 0.000 3/18432 870.0 0.514 0.362 0.355 0.000 0.000 0.000 3/18432 880.0 0.508 0.358 0.351 0.000 0.000 0.000 3/18432 890.0 0.502 0.354 0.347 0.000 0.000 0.000 3/18432 900.0 0.497 0.350 0.343 0.000 0.000 0.000 3/18432 910.0 0.491 0.346 0.340 0.000 0.000 0.000 3/18432 920.0 0.486 0.343 0.336 0.000 0.000 0.000 3/18432 930.0 0.481 0.339 0.332 0.000 0.000 0.000 3/18432 940.0 0.475 0.335 0.329 0.000 0.000 0.000 3/18432 950.0 0.470 0.332 0.325 0.000 0.000 0.000 3/18432 960.0 0.466 0.328 0.322 0.000 0.000 0.000 3/18432 970.0 0.461 0.325 0.319 0.000 0.000 0.000 3/18432 980.0 0.456 0.322 0.315 0.000 0.000 0.000 3/18432 990.0 0.452 0.319 0.312 0.000 0.000 0.000 3/18432 1000.0 0.447 0.315 0.309 0.000 0.000 0.000 3/18432 Thermal conductivity related properties were written into "kappa-m838.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:55:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|