----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:15:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 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 11.401858560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.423733860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.266852250000001 Atomic positions (fractional): *1 O 0.32573218764472 0.45853476304600 0.29211826737766 15.999 2 O 0.17426781235528 0.54146523695400 0.79211826737766 15.999 3 O 0.67426781235528 0.95853476304600 0.70788173262234 15.999 4 O 0.82573218764472 0.04146523695400 0.20788173262234 15.999 5 O 0.67426781235528 0.54146523695400 0.70788173262234 15.999 6 O 0.82573218764472 0.45853476304600 0.20788173262234 15.999 7 O 0.32573218764472 0.04146523695400 0.29211826737766 15.999 8 O 0.17426781235528 0.95853476304600 0.79211826737766 15.999 *9 O 0.45417870374228 0.75000000000000 0.67360031778900 15.999 10 O 0.04582129625772 0.25000000000000 0.17360031778900 15.999 11 O 0.54582129625772 0.25000000000000 0.32639968221100 15.999 12 O 0.95417870374228 0.75000000000000 0.82639968221100 15.999 *13 O 0.61080840465388 0.75000000000000 0.22515559496261 15.999 14 O 0.88919159534612 0.25000000000000 0.72515559496261 15.999 15 O 0.38919159534612 0.25000000000000 0.77484440503739 15.999 16 O 0.11080840465388 0.75000000000000 0.27484440503739 15.999 *17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 18 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 19 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 20 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *21 Ge 0.40265915308339 0.25000000000000 0.44676045561158 72.640 22 Ge 0.90265915308339 0.25000000000000 0.05323954438842 72.640 23 Ge 0.59734084691661 0.75000000000000 0.55323954438842 72.640 24 Ge 0.09734084691661 0.75000000000000 0.94676045561158 72.640 *25 Y 0.27740951346379 0.75000000000000 0.50545581994699 88.906 26 Y 0.72259048653622 0.25000000000000 0.49454418005301 88.906 27 Y 0.77740951346378 0.75000000000000 0.99454418005301 88.906 28 Y 0.22259048653621 0.25000000000000 0.00545581994699 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.401858560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.423733860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.266852250000001 Atomic positions (fractional): *1 O 0.32573218764472 0.45853476304600 0.29211826737766 15.999 > 1 2 O 0.17426781235528 0.54146523695400 0.79211826737766 15.999 > 2 3 O 0.67426781235528 0.95853476304600 0.70788173262234 15.999 > 3 4 O 0.82573218764472 0.04146523695400 0.20788173262234 15.999 > 4 5 O 0.67426781235528 0.54146523695400 0.70788173262234 15.999 > 5 6 O 0.82573218764472 0.45853476304600 0.20788173262234 15.999 > 6 7 O 0.32573218764472 0.04146523695400 0.29211826737766 15.999 > 7 8 O 0.17426781235528 0.95853476304600 0.79211826737766 15.999 > 8 *9 O 0.45417870374228 0.75000000000000 0.67360031778900 15.999 > 9 10 O 0.04582129625772 0.25000000000000 0.17360031778900 15.999 > 10 11 O 0.54582129625772 0.25000000000000 0.32639968221100 15.999 > 11 12 O 0.95417870374228 0.75000000000000 0.82639968221100 15.999 > 12 *13 O 0.61080840465388 0.75000000000000 0.22515559496261 15.999 > 13 14 O 0.88919159534612 0.25000000000000 0.72515559496261 15.999 > 14 15 O 0.38919159534612 0.25000000000000 0.77484440503739 15.999 > 15 16 O 0.11080840465388 0.75000000000000 0.27484440503739 15.999 > 16 *17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 17 18 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 18 19 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 19 20 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 20 *21 Ge 0.40265915308339 0.25000000000000 0.44676045561158 72.640 > 21 22 Ge 0.90265915308339 0.25000000000000 0.05323954438842 72.640 > 22 23 Ge 0.59734084691661 0.75000000000000 0.55323954438842 72.640 > 23 24 Ge 0.09734084691661 0.75000000000000 0.94676045561158 72.640 > 24 *25 Y 0.27740951346379 0.75000000000000 0.50545581994699 88.906 > 25 26 Y 0.72259048653622 0.25000000000000 0.49454418005301 88.906 > 26 27 Y 0.77740951346378 0.75000000000000 0.99454418005301 88.906 > 27 28 Y 0.22259048653621 0.25000000000000 0.00545581994699 88.906 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.401858560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.847467719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.533704500000002 Atomic positions (fractional): *1 O 0.32573218764472 0.22926738152300 0.14605913368883 15.999 > 1 2 O 0.32573218764472 0.72926738152300 0.14605913368883 15.999 > 1 3 O 0.32573218764472 0.22926738152300 0.64605913368883 15.999 > 1 4 O 0.32573218764472 0.72926738152300 0.64605913368883 15.999 > 1 5 O 0.17426781235528 0.27073261847700 0.39605913368883 15.999 > 2 6 O 0.17426781235528 0.77073261847700 0.39605913368883 15.999 > 2 7 O 0.17426781235528 0.27073261847700 0.89605913368883 15.999 > 2 8 O 0.17426781235528 0.77073261847700 0.89605913368883 15.999 > 2 9 O 0.67426781235528 0.47926738152300 0.35394086631117 15.999 > 3 10 O 0.67426781235528 0.97926738152300 0.35394086631117 15.999 > 3 11 O 0.67426781235528 0.47926738152300 0.85394086631117 15.999 > 3 12 O 0.67426781235528 0.97926738152300 0.85394086631117 15.999 > 3 13 O 0.82573218764472 0.02073261847700 0.10394086631117 15.999 > 4 14 O 0.82573218764472 0.52073261847700 0.10394086631117 15.999 > 4 15 O 0.82573218764472 0.02073261847700 0.60394086631117 15.999 > 4 16 O 0.82573218764472 0.52073261847700 0.60394086631117 15.999 > 4 17 O 0.67426781235528 0.27073261847700 0.35394086631117 15.999 > 5 18 O 0.67426781235528 0.77073261847700 0.35394086631117 15.999 > 5 19 O 0.67426781235528 0.27073261847700 0.85394086631117 15.999 > 5 20 O 0.67426781235528 0.77073261847700 0.85394086631117 15.999 > 5 21 O 0.82573218764472 0.22926738152300 0.10394086631117 15.999 > 6 22 O 0.82573218764472 0.72926738152300 0.10394086631117 15.999 > 6 23 O 0.82573218764472 0.22926738152300 0.60394086631117 15.999 > 6 24 O 0.82573218764472 0.72926738152300 0.60394086631117 15.999 > 6 25 O 0.32573218764472 0.02073261847700 0.14605913368883 15.999 > 7 26 O 0.32573218764472 0.52073261847700 0.14605913368883 15.999 > 7 27 O 0.32573218764472 0.02073261847700 0.64605913368883 15.999 > 7 28 O 0.32573218764472 0.52073261847700 0.64605913368883 15.999 > 7 29 O 0.17426781235528 0.47926738152300 0.39605913368883 15.999 > 8 30 O 0.17426781235528 0.97926738152300 0.39605913368883 15.999 > 8 31 O 0.17426781235528 0.47926738152300 0.89605913368883 15.999 > 8 32 O 0.17426781235528 0.97926738152300 0.89605913368883 15.999 > 8 *33 O 0.45417870374228 0.37500000000000 0.33680015889450 15.999 > 9 34 O 0.45417870374228 0.87500000000000 0.33680015889450 15.999 > 9 35 O 0.45417870374228 0.37500000000000 0.83680015889450 15.999 > 9 36 O 0.45417870374228 0.87500000000000 0.83680015889450 15.999 > 9 37 O 0.04582129625772 0.12500000000000 0.08680015889450 15.999 > 10 38 O 0.04582129625772 0.62500000000000 0.08680015889450 15.999 > 10 39 O 0.04582129625772 0.12500000000000 0.58680015889450 15.999 > 10 40 O 0.04582129625772 0.62500000000000 0.58680015889450 15.999 > 10 41 O 0.54582129625772 0.12500000000000 0.16319984110550 15.999 > 11 42 O 0.54582129625772 0.62500000000000 0.16319984110550 15.999 > 11 43 O 0.54582129625772 0.12500000000000 0.66319984110550 15.999 > 11 44 O 0.54582129625772 0.62500000000000 0.66319984110550 15.999 > 11 45 O 0.95417870374228 0.37500000000000 0.41319984110550 15.999 > 12 46 O 0.95417870374228 0.87500000000000 0.41319984110550 15.999 > 12 47 O 0.95417870374228 0.37500000000000 0.91319984110550 15.999 > 12 48 O 0.95417870374228 0.87500000000000 0.91319984110550 15.999 > 12 *49 O 0.61080840465388 0.37500000000000 0.11257779748130 15.999 > 13 50 O 0.61080840465388 0.87500000000000 0.11257779748130 15.999 > 13 51 O 0.61080840465388 0.37500000000000 0.61257779748130 15.999 > 13 52 O 0.61080840465388 0.87500000000000 0.61257779748130 15.999 > 13 53 O 0.88919159534612 0.12500000000000 0.36257779748130 15.999 > 14 54 O 0.88919159534612 0.62500000000000 0.36257779748130 15.999 > 14 55 O 0.88919159534612 0.12500000000000 0.86257779748130 15.999 > 14 56 O 0.88919159534612 0.62500000000000 0.86257779748130 15.999 > 14 57 O 0.38919159534612 0.12500000000000 0.38742220251870 15.999 > 15 58 O 0.38919159534612 0.62500000000000 0.38742220251870 15.999 > 15 59 O 0.38919159534612 0.12500000000000 0.88742220251870 15.999 > 15 60 O 0.38919159534612 0.62500000000000 0.88742220251870 15.999 > 15 61 O 0.11080840465388 0.37500000000000 0.13742220251870 15.999 > 16 62 O 0.11080840465388 0.87500000000000 0.13742220251870 15.999 > 16 63 O 0.11080840465388 0.37500000000000 0.63742220251870 15.999 > 16 64 O 0.11080840465388 0.87500000000000 0.63742220251870 15.999 > 16 *65 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 17 66 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 17 67 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 17 68 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 17 69 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 18 70 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 18 71 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 18 72 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 18 73 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 19 74 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 19 75 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 19 76 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 19 77 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 20 78 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 20 79 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 20 80 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 20 *81 Ge 0.40265915308339 0.12500000000000 0.22338022780579 72.640 > 21 82 Ge 0.40265915308339 0.62500000000000 0.22338022780579 72.640 > 21 83 Ge 0.40265915308339 0.12500000000000 0.72338022780579 72.640 > 21 84 Ge 0.40265915308339 0.62500000000000 0.72338022780579 72.640 > 21 85 Ge 0.90265915308339 0.12500000000000 0.02661977219421 72.640 > 22 86 Ge 0.90265915308339 0.62500000000000 0.02661977219421 72.640 > 22 87 Ge 0.90265915308339 0.12500000000000 0.52661977219421 72.640 > 22 88 Ge 0.90265915308339 0.62500000000000 0.52661977219421 72.640 > 22 89 Ge 0.59734084691661 0.37500000000000 0.27661977219421 72.640 > 23 90 Ge 0.59734084691661 0.87500000000000 0.27661977219421 72.640 > 23 91 Ge 0.59734084691661 0.37500000000000 0.77661977219421 72.640 > 23 92 Ge 0.59734084691661 0.87500000000000 0.77661977219421 72.640 > 23 93 Ge 0.09734084691661 0.37500000000000 0.47338022780579 72.640 > 24 94 Ge 0.09734084691661 0.87500000000000 0.47338022780579 72.640 > 24 95 Ge 0.09734084691661 0.37500000000000 0.97338022780579 72.640 > 24 96 Ge 0.09734084691661 0.87500000000000 0.97338022780579 72.640 > 24 *97 Y 0.27740951346379 0.37500000000000 0.25272790997349 88.906 > 25 98 Y 0.27740951346379 0.87500000000000 0.25272790997349 88.906 > 25 99 Y 0.27740951346379 0.37500000000000 0.75272790997349 88.906 > 25 100 Y 0.27740951346379 0.87500000000000 0.75272790997349 88.906 > 25 101 Y 0.72259048653622 0.12500000000000 0.24727209002651 88.906 > 26 102 Y 0.72259048653622 0.62500000000000 0.24727209002651 88.906 > 26 103 Y 0.72259048653622 0.12500000000000 0.74727209002651 88.906 > 26 104 Y 0.72259048653622 0.62500000000000 0.74727209002651 88.906 > 26 105 Y 0.77740951346378 0.37500000000000 0.49727209002651 88.906 > 27 106 Y 0.77740951346378 0.87500000000000 0.49727209002651 88.906 > 27 107 Y 0.77740951346378 0.37500000000000 0.99727209002651 88.906 > 27 108 Y 0.77740951346378 0.87500000000000 0.99727209002651 88.906 > 27 109 Y 0.22259048653621 0.12500000000000 0.00272790997349 88.906 > 28 110 Y 0.22259048653621 0.62500000000000 0.00272790997349 88.906 > 28 111 Y 0.22259048653621 0.12500000000000 0.50272790997349 88.906 > 28 112 Y 0.22259048653621 0.62500000000000 0.50272790997349 88.906 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3982124 0.0000000 0.0000000 0.0000000 3.2706573 0.0000000 0.0000000 0.0000000 3.2183921 -------------------------- Born effective charges -------------------------- 1 O -1.6835166 0.2627646 -0.3235781 0.3496158 -2.5799150 -0.3711441 -0.3943756 -0.3028571 -1.8421618 2 O -1.6835166 0.2627646 0.3235781 0.3496158 -2.5799150 0.3711441 0.3943756 0.3028571 -1.8421618 3 O -1.6835166 -0.2627646 -0.3235781 -0.3496158 -2.5799150 0.3711441 -0.3943756 0.3028571 -1.8421618 4 O -1.6835166 -0.2627646 0.3235781 -0.3496158 -2.5799150 -0.3711441 0.3943756 -0.3028571 -1.8421618 5 O -1.6835166 0.2627646 -0.3235781 0.3496158 -2.5799150 -0.3711441 -0.3943756 -0.3028571 -1.8421618 6 O -1.6835166 0.2627646 0.3235781 0.3496158 -2.5799150 0.3711441 0.3943756 0.3028571 -1.8421618 7 O -1.6835166 -0.2627646 -0.3235781 -0.3496158 -2.5799150 0.3711441 -0.3943756 0.3028571 -1.8421618 8 O -1.6835166 -0.2627646 0.3235781 -0.3496158 -2.5799150 -0.3711441 0.3943756 -0.3028571 -1.8421618 9 O -3.1343318 0.0000000 -0.0771543 0.0000000 -1.3802932 0.0000000 -0.1418134 0.0000000 -1.3666693 10 O -3.1343318 0.0000000 0.0771543 0.0000000 -1.3802932 0.0000000 0.1418134 0.0000000 -1.3666693 11 O -3.1343318 0.0000000 -0.0771543 0.0000000 -1.3802932 0.0000000 -0.1418134 0.0000000 -1.3666693 12 O -3.1343318 0.0000000 0.0771543 0.0000000 -1.3802932 0.0000000 0.1418134 0.0000000 -1.3666693 13 O -1.8803262 0.0000000 0.5261922 0.0000000 -1.3168488 0.0000000 0.6174983 0.0000000 -2.4308563 14 O -1.8803262 0.0000000 -0.5261922 0.0000000 -1.3168488 0.0000000 -0.6174983 0.0000000 -2.4308563 15 O -1.8803262 0.0000000 0.5261922 0.0000000 -1.3168488 0.0000000 0.6174983 0.0000000 -2.4308563 16 O -1.8803262 0.0000000 -0.5261922 0.0000000 -1.3168488 0.0000000 -0.6174983 0.0000000 -2.4308563 17 Na 1.0422437 -0.1581700 -0.0001412 -0.1062693 0.9821707 -0.0639265 -0.0138007 -0.0317136 1.1960951 18 Na 1.0422437 0.1581700 -0.0001412 0.1062693 0.9821707 0.0639265 -0.0138007 0.0317136 1.1960951 19 Na 1.0422437 -0.1581700 0.0001412 -0.1062693 0.9821707 0.0639265 0.0138007 0.0317136 1.1960951 20 Na 1.0422437 0.1581700 0.0001412 0.1062693 0.9821707 -0.0639265 0.0138007 -0.0317136 1.1960951 21 Ge 3.3062285 0.0000000 -0.1785114 0.0000000 2.9589409 0.0000000 0.1483206 0.0000000 2.9548490 22 Ge 3.3062285 0.0000000 0.1785114 0.0000000 2.9589409 0.0000000 -0.1483206 0.0000000 2.9548490 23 Ge 3.3062285 0.0000000 -0.1785114 0.0000000 2.9589409 0.0000000 0.1483206 0.0000000 2.9548490 24 Ge 3.3062285 0.0000000 0.1785114 0.0000000 2.9589409 0.0000000 -0.1483206 0.0000000 2.9548490 25 Y 4.0332190 0.0000000 0.1285262 0.0000000 3.9158603 0.0000000 0.1026374 0.0000000 3.3309050 26 Y 4.0332190 0.0000000 0.1285262 0.0000000 3.9158603 0.0000000 0.1026374 0.0000000 3.3309050 27 Y 4.0332190 0.0000000 -0.1285262 0.0000000 3.9158603 0.0000000 -0.1026374 0.0000000 3.3309050 28 Y 4.0332190 0.0000000 -0.1285262 0.0000000 3.9158603 0.0000000 -0.1026374 0.0000000 3.3309050 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.076 Solver_block: 200 / 480 - Time: 3.106 Solver_block: 300 / 480 - Time: 3.175 Solver_block: 400 / 480 - Time: 3.150 Solver_block: 480 / 480 - Time: 2.485 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.109 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:15:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:15:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.401858560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.423733860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.266852250000001 Atomic positions (fractional): 1 O 0.32573218764472 0.45853476304600 0.29211826737766 15.999 2 O 0.17426781235528 0.54146523695400 0.79211826737766 15.999 3 O 0.67426781235528 0.95853476304600 0.70788173262234 15.999 4 O 0.82573218764472 0.04146523695400 0.20788173262234 15.999 5 O 0.67426781235528 0.54146523695400 0.70788173262234 15.999 6 O 0.82573218764472 0.45853476304600 0.20788173262234 15.999 7 O 0.32573218764472 0.04146523695400 0.29211826737766 15.999 8 O 0.17426781235528 0.95853476304600 0.79211826737766 15.999 9 O 0.45417870374228 0.75000000000000 0.67360031778900 15.999 10 O 0.04582129625772 0.25000000000000 0.17360031778900 15.999 11 O 0.54582129625772 0.25000000000000 0.32639968221100 15.999 12 O 0.95417870374228 0.75000000000000 0.82639968221100 15.999 13 O 0.61080840465388 0.75000000000000 0.22515559496261 15.999 14 O 0.88919159534612 0.25000000000000 0.72515559496261 15.999 15 O 0.38919159534612 0.25000000000000 0.77484440503739 15.999 16 O 0.11080840465388 0.75000000000000 0.27484440503739 15.999 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 18 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 19 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 20 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 21 Ge 0.40265915308339 0.25000000000000 0.44676045561158 72.640 22 Ge 0.90265915308339 0.25000000000000 0.05323954438842 72.640 23 Ge 0.59734084691661 0.75000000000000 0.55323954438842 72.640 24 Ge 0.09734084691661 0.75000000000000 0.94676045561158 72.640 25 Y 0.27740951346379 0.75000000000000 0.50545581994699 88.906 26 Y 0.72259048653622 0.25000000000000 0.49454418005301 88.906 27 Y 0.77740951346378 0.75000000000000 0.99454418005301 88.906 28 Y 0.22259048653621 0.25000000000000 0.00545581994699 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.401858560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.847467719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.533704500000002 Atomic positions (fractional): 1 O 0.32573218764472 0.22926738152300 0.14605913368883 15.999 > 1 2 O 0.32573218764472 0.72926738152300 0.14605913368883 15.999 > 1 3 O 0.32573218764472 0.22926738152300 0.64605913368883 15.999 > 1 4 O 0.32573218764472 0.72926738152300 0.64605913368883 15.999 > 1 5 O 0.17426781235528 0.27073261847700 0.39605913368883 15.999 > 5 6 O 0.17426781235528 0.77073261847700 0.39605913368883 15.999 > 5 7 O 0.17426781235528 0.27073261847700 0.89605913368883 15.999 > 5 8 O 0.17426781235528 0.77073261847700 0.89605913368883 15.999 > 5 9 O 0.67426781235528 0.47926738152300 0.35394086631117 15.999 > 9 10 O 0.67426781235528 0.97926738152300 0.35394086631117 15.999 > 9 11 O 0.67426781235528 0.47926738152300 0.85394086631117 15.999 > 9 12 O 0.67426781235528 0.97926738152300 0.85394086631117 15.999 > 9 13 O 0.82573218764472 0.02073261847700 0.10394086631117 15.999 > 13 14 O 0.82573218764472 0.52073261847700 0.10394086631117 15.999 > 13 15 O 0.82573218764472 0.02073261847700 0.60394086631117 15.999 > 13 16 O 0.82573218764472 0.52073261847700 0.60394086631117 15.999 > 13 17 O 0.67426781235528 0.27073261847700 0.35394086631117 15.999 > 17 18 O 0.67426781235528 0.77073261847700 0.35394086631117 15.999 > 17 19 O 0.67426781235528 0.27073261847700 0.85394086631117 15.999 > 17 20 O 0.67426781235528 0.77073261847700 0.85394086631117 15.999 > 17 21 O 0.82573218764472 0.22926738152300 0.10394086631117 15.999 > 21 22 O 0.82573218764472 0.72926738152300 0.10394086631117 15.999 > 21 23 O 0.82573218764472 0.22926738152300 0.60394086631117 15.999 > 21 24 O 0.82573218764472 0.72926738152300 0.60394086631117 15.999 > 21 25 O 0.32573218764472 0.02073261847700 0.14605913368883 15.999 > 25 26 O 0.32573218764472 0.52073261847700 0.14605913368883 15.999 > 25 27 O 0.32573218764472 0.02073261847700 0.64605913368883 15.999 > 25 28 O 0.32573218764472 0.52073261847700 0.64605913368883 15.999 > 25 29 O 0.17426781235528 0.47926738152300 0.39605913368883 15.999 > 29 30 O 0.17426781235528 0.97926738152300 0.39605913368883 15.999 > 29 31 O 0.17426781235528 0.47926738152300 0.89605913368883 15.999 > 29 32 O 0.17426781235528 0.97926738152300 0.89605913368883 15.999 > 29 33 O 0.45417870374228 0.37500000000000 0.33680015889450 15.999 > 33 34 O 0.45417870374228 0.87500000000000 0.33680015889450 15.999 > 33 35 O 0.45417870374228 0.37500000000000 0.83680015889450 15.999 > 33 36 O 0.45417870374228 0.87500000000000 0.83680015889450 15.999 > 33 37 O 0.04582129625772 0.12500000000000 0.08680015889450 15.999 > 37 38 O 0.04582129625772 0.62500000000000 0.08680015889450 15.999 > 37 39 O 0.04582129625772 0.12500000000000 0.58680015889450 15.999 > 37 40 O 0.04582129625772 0.62500000000000 0.58680015889450 15.999 > 37 41 O 0.54582129625772 0.12500000000000 0.16319984110550 15.999 > 41 42 O 0.54582129625772 0.62500000000000 0.16319984110550 15.999 > 41 43 O 0.54582129625772 0.12500000000000 0.66319984110550 15.999 > 41 44 O 0.54582129625772 0.62500000000000 0.66319984110550 15.999 > 41 45 O 0.95417870374228 0.37500000000000 0.41319984110550 15.999 > 45 46 O 0.95417870374228 0.87500000000000 0.41319984110550 15.999 > 45 47 O 0.95417870374228 0.37500000000000 0.91319984110550 15.999 > 45 48 O 0.95417870374228 0.87500000000000 0.91319984110550 15.999 > 45 49 O 0.61080840465388 0.37500000000000 0.11257779748130 15.999 > 49 50 O 0.61080840465388 0.87500000000000 0.11257779748130 15.999 > 49 51 O 0.61080840465388 0.37500000000000 0.61257779748130 15.999 > 49 52 O 0.61080840465388 0.87500000000000 0.61257779748130 15.999 > 49 53 O 0.88919159534612 0.12500000000000 0.36257779748130 15.999 > 53 54 O 0.88919159534612 0.62500000000000 0.36257779748130 15.999 > 53 55 O 0.88919159534612 0.12500000000000 0.86257779748130 15.999 > 53 56 O 0.88919159534612 0.62500000000000 0.86257779748130 15.999 > 53 57 O 0.38919159534612 0.12500000000000 0.38742220251870 15.999 > 57 58 O 0.38919159534612 0.62500000000000 0.38742220251870 15.999 > 57 59 O 0.38919159534612 0.12500000000000 0.88742220251870 15.999 > 57 60 O 0.38919159534612 0.62500000000000 0.88742220251870 15.999 > 57 61 O 0.11080840465388 0.37500000000000 0.13742220251870 15.999 > 61 62 O 0.11080840465388 0.87500000000000 0.13742220251870 15.999 > 61 63 O 0.11080840465388 0.37500000000000 0.63742220251870 15.999 > 61 64 O 0.11080840465388 0.87500000000000 0.63742220251870 15.999 > 61 65 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 65 66 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 65 67 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 65 68 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 65 69 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 69 70 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 69 71 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 69 72 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 69 73 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 73 75 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 73 76 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 73 77 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 77 78 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 77 79 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 77 80 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 77 81 Ge 0.40265915308339 0.12500000000000 0.22338022780579 72.640 > 81 82 Ge 0.40265915308339 0.62500000000000 0.22338022780579 72.640 > 81 83 Ge 0.40265915308339 0.12500000000000 0.72338022780579 72.640 > 81 84 Ge 0.40265915308339 0.62500000000000 0.72338022780579 72.640 > 81 85 Ge 0.90265915308339 0.12500000000000 0.02661977219421 72.640 > 85 86 Ge 0.90265915308339 0.62500000000000 0.02661977219421 72.640 > 85 87 Ge 0.90265915308339 0.12500000000000 0.52661977219421 72.640 > 85 88 Ge 0.90265915308339 0.62500000000000 0.52661977219421 72.640 > 85 89 Ge 0.59734084691661 0.37500000000000 0.27661977219421 72.640 > 89 90 Ge 0.59734084691661 0.87500000000000 0.27661977219421 72.640 > 89 91 Ge 0.59734084691661 0.37500000000000 0.77661977219421 72.640 > 89 92 Ge 0.59734084691661 0.87500000000000 0.77661977219421 72.640 > 89 93 Ge 0.09734084691661 0.37500000000000 0.47338022780579 72.640 > 93 94 Ge 0.09734084691661 0.87500000000000 0.47338022780579 72.640 > 93 95 Ge 0.09734084691661 0.37500000000000 0.97338022780579 72.640 > 93 96 Ge 0.09734084691661 0.87500000000000 0.97338022780579 72.640 > 93 97 Y 0.27740951346379 0.37500000000000 0.25272790997349 88.906 > 97 98 Y 0.27740951346379 0.87500000000000 0.25272790997349 88.906 > 97 99 Y 0.27740951346379 0.37500000000000 0.75272790997349 88.906 > 97 100 Y 0.27740951346379 0.87500000000000 0.75272790997349 88.906 > 97 101 Y 0.72259048653622 0.12500000000000 0.24727209002651 88.906 > 101 102 Y 0.72259048653622 0.62500000000000 0.24727209002651 88.906 > 101 103 Y 0.72259048653622 0.12500000000000 0.74727209002651 88.906 > 101 104 Y 0.72259048653622 0.62500000000000 0.74727209002651 88.906 > 101 105 Y 0.77740951346378 0.37500000000000 0.49727209002651 88.906 > 105 106 Y 0.77740951346378 0.87500000000000 0.49727209002651 88.906 > 105 107 Y 0.77740951346378 0.37500000000000 0.99727209002651 88.906 > 105 108 Y 0.77740951346378 0.87500000000000 0.99727209002651 88.906 > 105 109 Y 0.22259048653621 0.12500000000000 0.00272790997349 88.906 > 109 110 Y 0.22259048653621 0.62500000000000 0.00272790997349 88.906 > 109 111 Y 0.22259048653621 0.12500000000000 0.50272790997349 88.906 > 109 112 Y 0.22259048653621 0.62500000000000 0.50272790997349 88.906 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3982124 0.0000000 0.0000000 0.0000000 3.2706573 0.0000000 0.0000000 0.0000000 3.2183921 -------------------------- Born effective charges -------------------------- 1 O -1.6835166 0.2627646 -0.3235781 0.3496158 -2.5799150 -0.3711441 -0.3943756 -0.3028571 -1.8421618 2 O -1.6835166 0.2627646 0.3235781 0.3496158 -2.5799150 0.3711441 0.3943756 0.3028571 -1.8421618 3 O -1.6835166 -0.2627646 -0.3235781 -0.3496158 -2.5799150 0.3711441 -0.3943756 0.3028571 -1.8421618 4 O -1.6835166 -0.2627646 0.3235781 -0.3496158 -2.5799150 -0.3711441 0.3943756 -0.3028571 -1.8421618 5 O -1.6835166 0.2627646 -0.3235781 0.3496158 -2.5799150 -0.3711441 -0.3943756 -0.3028571 -1.8421618 6 O -1.6835166 0.2627646 0.3235781 0.3496158 -2.5799150 0.3711441 0.3943756 0.3028571 -1.8421618 7 O -1.6835166 -0.2627646 -0.3235781 -0.3496158 -2.5799150 0.3711441 -0.3943756 0.3028571 -1.8421618 8 O -1.6835166 -0.2627646 0.3235781 -0.3496158 -2.5799150 -0.3711441 0.3943756 -0.3028571 -1.8421618 9 O -3.1343318 0.0000000 -0.0771543 0.0000000 -1.3802932 0.0000000 -0.1418134 0.0000000 -1.3666693 10 O -3.1343318 0.0000000 0.0771543 0.0000000 -1.3802932 0.0000000 0.1418134 0.0000000 -1.3666693 11 O -3.1343318 0.0000000 -0.0771543 0.0000000 -1.3802932 0.0000000 -0.1418134 0.0000000 -1.3666693 12 O -3.1343318 0.0000000 0.0771543 0.0000000 -1.3802932 0.0000000 0.1418134 0.0000000 -1.3666693 13 O -1.8803262 0.0000000 0.5261922 0.0000000 -1.3168488 0.0000000 0.6174983 0.0000000 -2.4308563 14 O -1.8803262 0.0000000 -0.5261922 0.0000000 -1.3168488 0.0000000 -0.6174983 0.0000000 -2.4308563 15 O -1.8803262 0.0000000 0.5261922 0.0000000 -1.3168488 0.0000000 0.6174983 0.0000000 -2.4308563 16 O -1.8803262 0.0000000 -0.5261922 0.0000000 -1.3168488 0.0000000 -0.6174983 0.0000000 -2.4308563 17 Na 1.0422437 -0.1581700 -0.0001412 -0.1062693 0.9821707 -0.0639265 -0.0138007 -0.0317136 1.1960951 18 Na 1.0422437 0.1581700 -0.0001412 0.1062693 0.9821707 0.0639265 -0.0138007 0.0317136 1.1960951 19 Na 1.0422437 -0.1581700 0.0001412 -0.1062693 0.9821707 0.0639265 0.0138007 0.0317136 1.1960951 20 Na 1.0422437 0.1581700 0.0001412 0.1062693 0.9821707 -0.0639265 0.0138007 -0.0317136 1.1960951 21 Ge 3.3062285 0.0000000 -0.1785114 0.0000000 2.9589409 0.0000000 0.1483206 0.0000000 2.9548490 22 Ge 3.3062285 0.0000000 0.1785114 0.0000000 2.9589409 0.0000000 -0.1483206 0.0000000 2.9548490 23 Ge 3.3062285 0.0000000 -0.1785114 0.0000000 2.9589409 0.0000000 0.1483206 0.0000000 2.9548490 24 Ge 3.3062285 0.0000000 0.1785114 0.0000000 2.9589409 0.0000000 -0.1483206 0.0000000 2.9548490 25 Y 4.0332190 0.0000000 0.1285262 0.0000000 3.9158603 0.0000000 0.1026374 0.0000000 3.3309050 26 Y 4.0332190 0.0000000 0.1285262 0.0000000 3.9158603 0.0000000 0.1026374 0.0000000 3.3309050 27 Y 4.0332190 0.0000000 -0.1285262 0.0000000 3.9158603 0.0000000 -0.1026374 0.0000000 3.3309050 28 Y 4.0332190 0.0000000 -0.1285262 0.0000000 3.9158603 0.0000000 -0.1026374 0.0000000 3.3309050 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (yxy) 0.00000005 (yxy) 0.00000005 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (zy) -0.00000002 (zy) 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 03:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:16:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.401858560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.423733860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.266852250000001 Atomic positions (fractional): 1 O 0.32573218764472 0.45853476304600 0.29211826737766 15.999 2 O 0.17426781235528 0.54146523695400 0.79211826737766 15.999 3 O 0.67426781235528 0.95853476304600 0.70788173262234 15.999 4 O 0.82573218764472 0.04146523695400 0.20788173262234 15.999 5 O 0.67426781235528 0.54146523695400 0.70788173262234 15.999 6 O 0.82573218764472 0.45853476304600 0.20788173262234 15.999 7 O 0.32573218764472 0.04146523695400 0.29211826737766 15.999 8 O 0.17426781235528 0.95853476304600 0.79211826737766 15.999 9 O 0.45417870374228 0.75000000000000 0.67360031778900 15.999 10 O 0.04582129625772 0.25000000000000 0.17360031778900 15.999 11 O 0.54582129625772 0.25000000000000 0.32639968221100 15.999 12 O 0.95417870374228 0.75000000000000 0.82639968221100 15.999 13 O 0.61080840465388 0.75000000000000 0.22515559496261 15.999 14 O 0.88919159534612 0.25000000000000 0.72515559496261 15.999 15 O 0.38919159534612 0.25000000000000 0.77484440503739 15.999 16 O 0.11080840465388 0.75000000000000 0.27484440503739 15.999 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 18 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 19 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 20 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 21 Ge 0.40265915308339 0.25000000000000 0.44676045561158 72.640 22 Ge 0.90265915308339 0.25000000000000 0.05323954438842 72.640 23 Ge 0.59734084691661 0.75000000000000 0.55323954438842 72.640 24 Ge 0.09734084691661 0.75000000000000 0.94676045561158 72.640 25 Y 0.27740951346379 0.75000000000000 0.50545581994699 88.906 26 Y 0.72259048653622 0.25000000000000 0.49454418005301 88.906 27 Y 0.77740951346378 0.75000000000000 0.99454418005301 88.906 28 Y 0.22259048653621 0.25000000000000 0.00545581994699 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.401858560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.847467719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.533704500000002 Atomic positions (fractional): 1 O 0.32573218764472 0.22926738152300 0.14605913368883 15.999 > 1 2 O 0.32573218764472 0.72926738152300 0.14605913368883 15.999 > 1 3 O 0.32573218764472 0.22926738152300 0.64605913368883 15.999 > 1 4 O 0.32573218764472 0.72926738152300 0.64605913368883 15.999 > 1 5 O 0.17426781235528 0.27073261847700 0.39605913368883 15.999 > 5 6 O 0.17426781235528 0.77073261847700 0.39605913368883 15.999 > 5 7 O 0.17426781235528 0.27073261847700 0.89605913368883 15.999 > 5 8 O 0.17426781235528 0.77073261847700 0.89605913368883 15.999 > 5 9 O 0.67426781235528 0.47926738152300 0.35394086631117 15.999 > 9 10 O 0.67426781235528 0.97926738152300 0.35394086631117 15.999 > 9 11 O 0.67426781235528 0.47926738152300 0.85394086631117 15.999 > 9 12 O 0.67426781235528 0.97926738152300 0.85394086631117 15.999 > 9 13 O 0.82573218764472 0.02073261847700 0.10394086631117 15.999 > 13 14 O 0.82573218764472 0.52073261847700 0.10394086631117 15.999 > 13 15 O 0.82573218764472 0.02073261847700 0.60394086631117 15.999 > 13 16 O 0.82573218764472 0.52073261847700 0.60394086631117 15.999 > 13 17 O 0.67426781235528 0.27073261847700 0.35394086631117 15.999 > 17 18 O 0.67426781235528 0.77073261847700 0.35394086631117 15.999 > 17 19 O 0.67426781235528 0.27073261847700 0.85394086631117 15.999 > 17 20 O 0.67426781235528 0.77073261847700 0.85394086631117 15.999 > 17 21 O 0.82573218764472 0.22926738152300 0.10394086631117 15.999 > 21 22 O 0.82573218764472 0.72926738152300 0.10394086631117 15.999 > 21 23 O 0.82573218764472 0.22926738152300 0.60394086631117 15.999 > 21 24 O 0.82573218764472 0.72926738152300 0.60394086631117 15.999 > 21 25 O 0.32573218764472 0.02073261847700 0.14605913368883 15.999 > 25 26 O 0.32573218764472 0.52073261847700 0.14605913368883 15.999 > 25 27 O 0.32573218764472 0.02073261847700 0.64605913368883 15.999 > 25 28 O 0.32573218764472 0.52073261847700 0.64605913368883 15.999 > 25 29 O 0.17426781235528 0.47926738152300 0.39605913368883 15.999 > 29 30 O 0.17426781235528 0.97926738152300 0.39605913368883 15.999 > 29 31 O 0.17426781235528 0.47926738152300 0.89605913368883 15.999 > 29 32 O 0.17426781235528 0.97926738152300 0.89605913368883 15.999 > 29 33 O 0.45417870374228 0.37500000000000 0.33680015889450 15.999 > 33 34 O 0.45417870374228 0.87500000000000 0.33680015889450 15.999 > 33 35 O 0.45417870374228 0.37500000000000 0.83680015889450 15.999 > 33 36 O 0.45417870374228 0.87500000000000 0.83680015889450 15.999 > 33 37 O 0.04582129625772 0.12500000000000 0.08680015889450 15.999 > 37 38 O 0.04582129625772 0.62500000000000 0.08680015889450 15.999 > 37 39 O 0.04582129625772 0.12500000000000 0.58680015889450 15.999 > 37 40 O 0.04582129625772 0.62500000000000 0.58680015889450 15.999 > 37 41 O 0.54582129625772 0.12500000000000 0.16319984110550 15.999 > 41 42 O 0.54582129625772 0.62500000000000 0.16319984110550 15.999 > 41 43 O 0.54582129625772 0.12500000000000 0.66319984110550 15.999 > 41 44 O 0.54582129625772 0.62500000000000 0.66319984110550 15.999 > 41 45 O 0.95417870374228 0.37500000000000 0.41319984110550 15.999 > 45 46 O 0.95417870374228 0.87500000000000 0.41319984110550 15.999 > 45 47 O 0.95417870374228 0.37500000000000 0.91319984110550 15.999 > 45 48 O 0.95417870374228 0.87500000000000 0.91319984110550 15.999 > 45 49 O 0.61080840465388 0.37500000000000 0.11257779748130 15.999 > 49 50 O 0.61080840465388 0.87500000000000 0.11257779748130 15.999 > 49 51 O 0.61080840465388 0.37500000000000 0.61257779748130 15.999 > 49 52 O 0.61080840465388 0.87500000000000 0.61257779748130 15.999 > 49 53 O 0.88919159534612 0.12500000000000 0.36257779748130 15.999 > 53 54 O 0.88919159534612 0.62500000000000 0.36257779748130 15.999 > 53 55 O 0.88919159534612 0.12500000000000 0.86257779748130 15.999 > 53 56 O 0.88919159534612 0.62500000000000 0.86257779748130 15.999 > 53 57 O 0.38919159534612 0.12500000000000 0.38742220251870 15.999 > 57 58 O 0.38919159534612 0.62500000000000 0.38742220251870 15.999 > 57 59 O 0.38919159534612 0.12500000000000 0.88742220251870 15.999 > 57 60 O 0.38919159534612 0.62500000000000 0.88742220251870 15.999 > 57 61 O 0.11080840465388 0.37500000000000 0.13742220251870 15.999 > 61 62 O 0.11080840465388 0.87500000000000 0.13742220251870 15.999 > 61 63 O 0.11080840465388 0.37500000000000 0.63742220251870 15.999 > 61 64 O 0.11080840465388 0.87500000000000 0.63742220251870 15.999 > 61 65 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 65 66 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 65 67 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 65 68 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 65 69 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 69 70 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 69 71 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 69 72 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 69 73 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 73 75 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 73 76 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 73 77 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 77 78 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 77 79 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 77 80 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 77 81 Ge 0.40265915308339 0.12500000000000 0.22338022780579 72.640 > 81 82 Ge 0.40265915308339 0.62500000000000 0.22338022780579 72.640 > 81 83 Ge 0.40265915308339 0.12500000000000 0.72338022780579 72.640 > 81 84 Ge 0.40265915308339 0.62500000000000 0.72338022780579 72.640 > 81 85 Ge 0.90265915308339 0.12500000000000 0.02661977219421 72.640 > 85 86 Ge 0.90265915308339 0.62500000000000 0.02661977219421 72.640 > 85 87 Ge 0.90265915308339 0.12500000000000 0.52661977219421 72.640 > 85 88 Ge 0.90265915308339 0.62500000000000 0.52661977219421 72.640 > 85 89 Ge 0.59734084691661 0.37500000000000 0.27661977219421 72.640 > 89 90 Ge 0.59734084691661 0.87500000000000 0.27661977219421 72.640 > 89 91 Ge 0.59734084691661 0.37500000000000 0.77661977219421 72.640 > 89 92 Ge 0.59734084691661 0.87500000000000 0.77661977219421 72.640 > 89 93 Ge 0.09734084691661 0.37500000000000 0.47338022780579 72.640 > 93 94 Ge 0.09734084691661 0.87500000000000 0.47338022780579 72.640 > 93 95 Ge 0.09734084691661 0.37500000000000 0.97338022780579 72.640 > 93 96 Ge 0.09734084691661 0.87500000000000 0.97338022780579 72.640 > 93 97 Y 0.27740951346379 0.37500000000000 0.25272790997349 88.906 > 97 98 Y 0.27740951346379 0.87500000000000 0.25272790997349 88.906 > 97 99 Y 0.27740951346379 0.37500000000000 0.75272790997349 88.906 > 97 100 Y 0.27740951346379 0.87500000000000 0.75272790997349 88.906 > 97 101 Y 0.72259048653622 0.12500000000000 0.24727209002651 88.906 > 101 102 Y 0.72259048653622 0.62500000000000 0.24727209002651 88.906 > 101 103 Y 0.72259048653622 0.12500000000000 0.74727209002651 88.906 > 101 104 Y 0.72259048653622 0.62500000000000 0.74727209002651 88.906 > 101 105 Y 0.77740951346378 0.37500000000000 0.49727209002651 88.906 > 105 106 Y 0.77740951346378 0.87500000000000 0.49727209002651 88.906 > 105 107 Y 0.77740951346378 0.37500000000000 0.99727209002651 88.906 > 105 108 Y 0.77740951346378 0.87500000000000 0.99727209002651 88.906 > 105 109 Y 0.22259048653621 0.12500000000000 0.00272790997349 88.906 > 109 110 Y 0.22259048653621 0.62500000000000 0.00272790997349 88.906 > 109 111 Y 0.22259048653621 0.12500000000000 0.50272790997349 88.906 > 109 112 Y 0.22259048653621 0.62500000000000 0.50272790997349 88.906 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3982124 0.0000000 0.0000000 0.0000000 3.2706573 0.0000000 0.0000000 0.0000000 3.2183921 -------------------------- Born effective charges -------------------------- 1 O -1.6835166 0.2627646 -0.3235781 0.3496158 -2.5799150 -0.3711441 -0.3943756 -0.3028571 -1.8421618 2 O -1.6835166 0.2627646 0.3235781 0.3496158 -2.5799150 0.3711441 0.3943756 0.3028571 -1.8421618 3 O -1.6835166 -0.2627646 -0.3235781 -0.3496158 -2.5799150 0.3711441 -0.3943756 0.3028571 -1.8421618 4 O -1.6835166 -0.2627646 0.3235781 -0.3496158 -2.5799150 -0.3711441 0.3943756 -0.3028571 -1.8421618 5 O -1.6835166 0.2627646 -0.3235781 0.3496158 -2.5799150 -0.3711441 -0.3943756 -0.3028571 -1.8421618 6 O -1.6835166 0.2627646 0.3235781 0.3496158 -2.5799150 0.3711441 0.3943756 0.3028571 -1.8421618 7 O -1.6835166 -0.2627646 -0.3235781 -0.3496158 -2.5799150 0.3711441 -0.3943756 0.3028571 -1.8421618 8 O -1.6835166 -0.2627646 0.3235781 -0.3496158 -2.5799150 -0.3711441 0.3943756 -0.3028571 -1.8421618 9 O -3.1343318 0.0000000 -0.0771543 0.0000000 -1.3802932 0.0000000 -0.1418134 0.0000000 -1.3666693 10 O -3.1343318 0.0000000 0.0771543 0.0000000 -1.3802932 0.0000000 0.1418134 0.0000000 -1.3666693 11 O -3.1343318 0.0000000 -0.0771543 0.0000000 -1.3802932 0.0000000 -0.1418134 0.0000000 -1.3666693 12 O -3.1343318 0.0000000 0.0771543 0.0000000 -1.3802932 0.0000000 0.1418134 0.0000000 -1.3666693 13 O -1.8803262 0.0000000 0.5261922 0.0000000 -1.3168488 0.0000000 0.6174983 0.0000000 -2.4308563 14 O -1.8803262 0.0000000 -0.5261922 0.0000000 -1.3168488 0.0000000 -0.6174983 0.0000000 -2.4308563 15 O -1.8803262 0.0000000 0.5261922 0.0000000 -1.3168488 0.0000000 0.6174983 0.0000000 -2.4308563 16 O -1.8803262 0.0000000 -0.5261922 0.0000000 -1.3168488 0.0000000 -0.6174983 0.0000000 -2.4308563 17 Na 1.0422437 -0.1581700 -0.0001412 -0.1062693 0.9821707 -0.0639265 -0.0138007 -0.0317136 1.1960951 18 Na 1.0422437 0.1581700 -0.0001412 0.1062693 0.9821707 0.0639265 -0.0138007 0.0317136 1.1960951 19 Na 1.0422437 -0.1581700 0.0001412 -0.1062693 0.9821707 0.0639265 0.0138007 0.0317136 1.1960951 20 Na 1.0422437 0.1581700 0.0001412 0.1062693 0.9821707 -0.0639265 0.0138007 -0.0317136 1.1960951 21 Ge 3.3062285 0.0000000 -0.1785114 0.0000000 2.9589409 0.0000000 0.1483206 0.0000000 2.9548490 22 Ge 3.3062285 0.0000000 0.1785114 0.0000000 2.9589409 0.0000000 -0.1483206 0.0000000 2.9548490 23 Ge 3.3062285 0.0000000 -0.1785114 0.0000000 2.9589409 0.0000000 0.1483206 0.0000000 2.9548490 24 Ge 3.3062285 0.0000000 0.1785114 0.0000000 2.9589409 0.0000000 -0.1483206 0.0000000 2.9548490 25 Y 4.0332190 0.0000000 0.1285262 0.0000000 3.9158603 0.0000000 0.1026374 0.0000000 3.3309050 26 Y 4.0332190 0.0000000 0.1285262 0.0000000 3.9158603 0.0000000 0.1026374 0.0000000 3.3309050 27 Y 4.0332190 0.0000000 -0.1285262 0.0000000 3.9158603 0.0000000 -0.1026374 0.0000000 3.3309050 28 Y 4.0332190 0.0000000 -0.1285262 0.0000000 3.9158603 0.0000000 -0.1026374 0.0000000 3.3309050 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (yxy) 0.00000005 (yxy) 0.00000005 (yyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 8 9 ] 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: 0.57, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 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 2.166 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.959 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.207 ( 0.000 0.000 0.000) 0.000 5.553 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.728 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.863 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 5.944 ( 0.000 0.000 0.000) 0.000 6.151 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 6.950 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.280 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.359 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 0.000) 0.000 7.647 ( 0.000 0.000 0.000) 0.000 7.953 ( 0.000 0.000 0.000) 0.000 8.113 ( 0.000 0.000 0.000) 0.000 8.136 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.546 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 8.844 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.168 ( 0.000 0.000 0.000) 0.000 9.651 ( 0.000 0.000 0.000) 0.000 10.649 ( 0.000 0.000 0.000) 0.000 10.731 ( 0.000 0.000 0.000) 0.000 10.801 ( 0.000 0.000 0.000) 0.000 10.862 ( 0.000 0.000 0.000) 0.000 11.071 ( 0.000 0.000 0.000) 0.000 11.269 ( 0.000 0.000 0.000) 0.000 11.497 ( 0.000 0.000 0.000) 0.000 11.741 ( 0.000 0.000 0.000) 0.000 11.892 ( 0.000 0.000 0.000) 0.000 11.999 ( 0.000 0.000 0.000) 0.000 12.212 ( 0.000 0.000 0.000) 0.000 12.320 ( 0.000 0.000 0.000) 0.000 12.374 ( 0.000 0.000 0.000) 0.000 13.192 ( 0.000 0.000 0.000) 0.000 13.366 ( 0.000 0.000 0.000) 0.000 13.479 ( 0.000 0.000 0.000) 0.000 14.860 ( 0.000 0.000 0.000) 0.000 15.819 ( 0.000 0.000 0.000) 0.000 18.544 ( 0.000 0.000 0.000) 0.000 18.553 ( 0.000 0.000 0.000) 0.000 18.567 ( 0.000 0.000 0.000) 0.000 18.577 ( 0.000 0.000 0.000) 0.000 20.282 ( 0.000 0.000 0.000) 0.000 20.419 ( 0.000 0.000 0.000) 0.000 21.036 ( 0.000 0.000 0.000) 0.000 21.091 ( 0.000 0.000 0.000) 0.000 21.914 ( 0.000 0.000 0.000) 0.000 22.129 ( 0.000 0.000 0.000) 0.000 22.430 ( 0.000 0.000 0.000) 0.000 22.619 ( 0.000 0.000 0.000) 0.000 22.753 ( 0.000 0.000 0.000) 0.000 22.813 ( 0.000 0.000 0.000) 0.000 23.100 ( 0.000 0.000 0.000) 0.000 24.354 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 31.879 0.000 0.000) 31.879 0.762 ( 34.024 0.000 0.000) 34.024 1.399 ( 60.566 0.000 0.000) 60.566 1.902 ( -19.864 0.000 0.000) 19.864 2.124 ( -21.156 0.000 0.000) 21.156 2.743 ( 9.581 0.000 0.000) 9.581 3.136 ( -7.938 0.000 0.000) 7.938 3.491 ( 6.376 0.000 0.000) 6.376 3.677 ( -0.131 0.000 0.000) 0.131 3.680 ( 14.461 0.000 0.000) 14.461 3.826 ( -20.524 0.000 0.000) 20.524 3.857 ( 9.745 0.000 0.000) 9.745 3.889 ( -20.948 0.000 0.000) 20.948 4.214 ( -5.020 0.000 0.000) 5.020 4.443 ( -10.829 0.000 0.000) 10.829 4.543 ( -7.568 0.000 0.000) 7.568 4.828 ( 17.999 0.000 0.000) 17.999 4.901 ( 1.755 0.000 0.000) 1.755 5.025 ( 10.398 0.000 0.000) 10.398 5.062 ( 0.186 0.000 0.000) 0.186 5.108 ( -1.632 0.000 0.000) 1.632 5.206 ( -1.176 0.000 0.000) 1.176 5.444 ( -7.780 0.000 0.000) 7.780 5.453 ( -7.855 0.000 0.000) 7.855 5.595 ( -13.204 0.000 0.000) 13.204 5.617 ( 0.376 0.000 0.000) 0.376 5.791 ( 3.531 0.000 0.000) 3.531 5.811 ( 0.954 0.000 0.000) 0.954 5.962 ( 2.039 0.000 0.000) 2.039 6.094 ( -4.383 0.000 0.000) 4.383 6.380 ( 15.335 0.000 0.000) 15.335 6.811 ( -9.161 0.000 0.000) 9.161 7.042 ( 8.033 0.000 0.000) 8.033 7.274 ( 4.273 0.000 0.000) 4.273 7.343 ( -2.363 0.000 0.000) 2.363 7.375 ( 6.172 0.000 0.000) 6.172 7.398 ( 4.450 0.000 0.000) 4.450 7.505 ( 0.808 0.000 0.000) 0.808 7.611 ( -3.384 0.000 0.000) 3.384 7.960 ( -11.466 0.000 0.000) 11.466 8.138 ( 1.705 0.000 0.000) 1.705 8.161 ( 1.800 0.000 0.000) 1.800 8.315 ( 2.754 0.000 0.000) 2.754 8.506 ( -8.154 0.000 0.000) 8.154 8.650 ( 7.132 0.000 0.000) 7.132 8.904 ( -3.279 0.000 0.000) 3.279 9.080 ( 14.901 0.000 0.000) 14.901 9.234 ( 5.755 0.000 0.000) 5.755 9.572 ( -6.607 0.000 0.000) 6.607 9.803 ( -13.244 0.000 0.000) 13.244 10.704 ( 4.606 0.000 0.000) 4.606 10.813 ( 0.982 0.000 0.000) 0.982 10.855 ( -0.618 0.000 0.000) 0.618 10.978 ( -6.444 0.000 0.000) 6.444 11.358 ( 6.060 0.000 0.000) 6.060 11.528 ( 2.928 0.000 0.000) 2.928 11.639 ( -6.369 0.000 0.000) 6.369 11.808 ( -9.774 0.000 0.000) 9.774 12.004 ( 7.196 0.000 0.000) 7.196 12.251 ( 3.241 0.000 0.000) 3.241 12.277 ( -3.862 0.000 0.000) 3.862 12.298 ( 6.076 0.000 0.000) 6.076 12.795 ( 3.756 0.000 0.000) 3.756 13.116 ( -6.328 0.000 0.000) 6.328 13.393 ( 1.922 0.000 0.000) 1.922 13.468 ( -1.055 0.000 0.000) 1.055 15.792 ( 0.428 0.000 0.000) 0.428 15.815 ( -0.398 0.000 0.000) 0.398 18.549 ( 0.386 0.000 0.000) 0.386 18.555 ( 0.143 0.000 0.000) 0.143 18.565 ( -0.135 0.000 0.000) 0.135 18.573 ( -0.385 0.000 0.000) 0.385 20.300 ( 1.564 0.000 0.000) 1.564 20.396 ( -1.935 0.000 0.000) 1.935 21.098 ( 5.447 0.000 0.000) 5.447 21.488 ( -10.581 0.000 0.000) 10.581 22.053 ( 8.585 0.000 0.000) 8.585 22.370 ( -4.996 0.000 0.000) 4.996 22.632 ( 0.903 0.000 0.000) 0.903 22.660 ( -0.634 0.000 0.000) 0.634 22.821 ( 5.262 0.000 0.000) 5.262 23.060 ( -3.606 0.000 0.000) 3.606 24.366 ( 1.058 0.000 0.000) 1.058 24.425 ( -1.031 0.000 0.000) 1.031 ======================= Grid point 2 (3/75) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -27.408 0.000 0.000) 27.408 1.376 ( 27.408 0.000 0.000) 27.408 1.474 ( -30.169 0.000 0.000) 30.169 1.474 ( 30.169 0.000 0.000) 30.169 2.761 ( -55.858 0.000 0.000) 55.858 2.761 ( 55.858 0.000 0.000) 55.858 2.949 ( -9.020 0.000 0.000) 9.020 2.949 ( 9.020 0.000 0.000) 9.020 3.620 ( -4.925 0.000 0.000) 4.925 3.620 ( 4.925 0.000 0.000) 4.925 3.850 ( -2.343 0.000 0.000) 2.343 3.850 ( 2.343 0.000 0.000) 2.343 4.222 ( -19.466 0.000 0.000) 19.466 4.222 ( 19.466 0.000 0.000) 19.466 4.237 ( -6.584 0.000 0.000) 6.584 4.237 ( 6.584 0.000 0.000) 6.584 4.978 ( -4.988 0.000 0.000) 4.988 4.978 ( 4.988 0.000 0.000) 4.988 5.109 ( -2.559 0.000 0.000) 2.559 5.109 ( 2.559 0.000 0.000) 2.559 5.223 ( -8.985 0.000 0.000) 8.985 5.223 ( 8.985 0.000 0.000) 8.985 5.262 ( -0.385 0.000 0.000) 0.385 5.262 ( 0.385 0.000 0.000) 0.385 5.549 ( -6.874 0.000 0.000) 6.874 5.549 ( 6.874 0.000 0.000) 6.874 5.836 ( -0.061 0.000 0.000) 0.061 5.836 ( 0.061 0.000 0.000) 0.061 6.005 ( -2.913 0.000 0.000) 2.913 6.005 ( 2.913 0.000 0.000) 2.913 6.613 ( -8.418 0.000 0.000) 8.418 6.613 ( 8.418 0.000 0.000) 8.418 7.234 ( -7.608 0.000 0.000) 7.608 7.234 ( 7.608 0.000 0.000) 7.608 7.374 ( -4.024 0.000 0.000) 4.024 7.374 ( 4.024 0.000 0.000) 4.024 7.511 ( -5.335 0.000 0.000) 5.335 7.511 ( 5.335 0.000 0.000) 5.335 7.684 ( -12.584 0.000 0.000) 12.584 7.684 ( 12.584 0.000 0.000) 12.584 8.176 ( -0.966 0.000 0.000) 0.966 8.176 ( 0.966 0.000 0.000) 0.966 8.381 ( -3.536 0.000 0.000) 3.536 8.381 ( 3.536 0.000 0.000) 3.536 8.800 ( -6.057 0.000 0.000) 6.057 8.800 ( 6.057 0.000 0.000) 6.057 9.397 ( -8.478 0.000 0.000) 8.478 9.397 ( 8.478 0.000 0.000) 8.478 9.444 ( -17.751 0.000 0.000) 17.751 9.444 ( 17.751 0.000 0.000) 17.751 10.831 ( -6.558 0.000 0.000) 6.558 10.831 ( 6.558 0.000 0.000) 6.558 10.836 ( -1.031 0.000 0.000) 1.031 10.836 ( 1.031 0.000 0.000) 1.031 11.498 ( -6.481 0.000 0.000) 6.481 11.498 ( 6.481 0.000 0.000) 6.481 11.629 ( -6.373 0.000 0.000) 6.373 11.629 ( 6.373 0.000 0.000) 6.373 12.160 ( -6.549 0.000 0.000) 6.549 12.160 ( 6.549 0.000 0.000) 6.549 12.325 ( -2.490 0.000 0.000) 2.490 12.325 ( 2.490 0.000 0.000) 2.490 12.943 ( -8.600 0.000 0.000) 8.600 12.943 ( 8.600 0.000 0.000) 8.600 13.435 ( -1.818 0.000 0.000) 1.818 13.435 ( 1.818 0.000 0.000) 1.818 15.803 ( -0.590 0.000 0.000) 0.590 15.803 ( 0.590 0.000 0.000) 0.590 18.557 ( -0.122 0.000 0.000) 0.122 18.557 ( 0.122 0.000 0.000) 0.122 18.564 ( -0.227 0.000 0.000) 0.227 18.564 ( 0.227 0.000 0.000) 0.227 20.346 ( -2.405 0.000 0.000) 2.405 20.346 ( 2.405 0.000 0.000) 2.405 21.263 ( -9.313 0.000 0.000) 9.313 21.263 ( 9.313 0.000 0.000) 9.313 22.231 ( -7.413 0.000 0.000) 7.413 22.231 ( 7.413 0.000 0.000) 7.413 22.649 ( -0.543 0.000 0.000) 0.543 22.649 ( 0.543 0.000 0.000) 0.543 22.951 ( -5.965 0.000 0.000) 5.965 22.951 ( 5.965 0.000 0.000) 5.965 24.396 ( -1.478 0.000 0.000) 1.478 24.396 ( 1.478 0.000 0.000) 1.478 ======================= Grid point 5 (4/75) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 30.279 0.000) 30.279 0.646 ( 0.000 32.931 0.000) 32.931 1.122 ( 0.000 55.745 0.000) 55.745 2.443 ( 0.000 25.159 0.000) 25.159 2.460 ( 0.000 4.186 0.000) 4.186 2.644 ( 0.000 4.960 0.000) 4.960 3.170 ( 0.000 -10.143 0.000) 10.143 3.377 ( 0.000 8.507 0.000) 8.507 3.631 ( 0.000 -5.646 0.000) 5.646 3.679 ( 0.000 -6.943 0.000) 6.943 3.736 ( 0.000 16.479 0.000) 16.479 3.781 ( 0.000 -5.165 0.000) 5.165 4.170 ( 0.000 -17.729 0.000) 17.729 4.358 ( 0.000 0.657 0.000) 0.657 4.613 ( 0.000 6.275 0.000) 6.275 4.627 ( 0.000 -2.003 0.000) 2.003 4.706 ( 0.000 3.485 0.000) 3.485 4.733 ( 0.000 10.811 0.000) 10.811 4.928 ( 0.000 -1.563 0.000) 1.563 5.073 ( 0.000 -2.937 0.000) 2.937 5.252 ( 0.000 -9.920 0.000) 9.920 5.355 ( 0.000 13.100 0.000) 13.100 5.431 ( 0.000 -1.817 0.000) 1.817 5.614 ( 0.000 6.244 0.000) 6.244 5.685 ( 0.000 -12.643 0.000) 12.643 5.798 ( 0.000 -7.495 0.000) 7.495 5.830 ( 0.000 1.096 0.000) 1.096 5.836 ( 0.000 6.901 0.000) 6.901 5.874 ( 0.000 2.015 0.000) 2.015 6.074 ( 0.000 15.669 0.000) 15.669 6.397 ( 0.000 15.045 0.000) 15.045 6.897 ( 0.000 -2.751 0.000) 2.751 6.903 ( 0.000 -3.826 0.000) 3.826 7.273 ( 0.000 -6.287 0.000) 6.287 7.309 ( 0.000 -4.954 0.000) 4.954 7.376 ( 0.000 8.698 0.000) 8.698 7.562 ( 0.000 4.026 0.000) 4.026 7.605 ( 0.000 -4.162 0.000) 4.162 7.622 ( 0.000 7.110 0.000) 7.110 7.906 ( 0.000 -4.612 0.000) 4.612 8.094 ( 0.000 -4.292 0.000) 4.292 8.158 ( 0.000 3.979 0.000) 3.979 8.214 ( 0.000 -6.378 0.000) 6.378 8.583 ( 0.000 -7.951 0.000) 7.951 8.701 ( 0.000 -0.308 0.000) 0.308 8.762 ( 0.000 -7.622 0.000) 7.622 8.949 ( 0.000 -0.883 0.000) 0.883 9.043 ( 0.000 -3.780 0.000) 3.780 9.604 ( 0.000 -3.675 0.000) 3.675 9.741 ( 0.000 2.871 0.000) 2.871 10.696 ( 0.000 -3.775 0.000) 3.775 10.717 ( 0.000 5.962 0.000) 5.962 10.837 ( 0.000 3.572 0.000) 3.572 10.884 ( 0.000 2.090 0.000) 2.090 11.072 ( 0.000 0.178 0.000) 0.178 11.326 ( 0.000 -15.240 0.000) 15.240 11.770 ( 0.000 2.867 0.000) 2.867 11.915 ( 0.000 2.100 0.000) 2.100 11.992 ( 0.000 -0.719 0.000) 0.719 12.240 ( 0.000 1.895 0.000) 1.895 12.251 ( 0.000 -4.750 0.000) 4.750 12.451 ( 0.000 5.528 0.000) 5.528 13.123 ( 0.000 -6.902 0.000) 6.902 13.362 ( 0.000 -7.952 0.000) 7.952 13.503 ( 0.000 13.251 0.000) 13.251 13.725 ( 0.000 8.741 0.000) 8.741 14.814 ( 0.000 -4.630 0.000) 4.630 15.673 ( 0.000 -13.693 0.000) 13.693 18.649 ( 0.000 8.196 0.000) 8.196 18.660 ( 0.000 8.339 0.000) 8.339 18.705 ( 0.000 14.886 0.000) 14.886 20.234 ( 0.000 -5.001 0.000) 5.001 20.401 ( 0.000 -1.719 0.000) 1.719 20.998 ( 0.000 -3.891 0.000) 3.891 21.107 ( 0.000 1.631 0.000) 1.631 21.505 ( 0.000 -2.597 0.000) 2.597 21.933 ( 0.000 1.729 0.000) 1.729 22.124 ( 0.000 -0.518 0.000) 0.518 22.436 ( 0.000 0.536 0.000) 0.536 22.606 ( 0.000 -1.265 0.000) 1.265 22.753 ( 0.000 0.099 0.000) 0.099 22.809 ( 0.000 -0.382 0.000) 0.382 23.123 ( 0.000 2.421 0.000) 2.421 24.268 ( 0.000 -8.465 0.000) 8.465 ======================= Grid point 6 (5/75) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 26.421 17.110 0.000) 31.477 0.971 ( 25.267 20.970 0.000) 32.835 1.770 ( 42.315 32.699 0.000) 53.477 2.110 ( -21.631 17.641 0.000) 27.912 2.168 ( -17.520 6.231 0.000) 18.595 2.848 ( 10.361 10.887 0.000) 15.029 3.196 ( -3.525 2.731 0.000) 4.459 3.449 ( 8.755 -0.061 0.000) 8.755 3.620 ( -6.821 -3.417 0.000) 7.629 3.733 ( -2.036 -11.417 0.000) 11.597 3.762 ( 7.545 -8.363 0.000) 11.264 3.798 ( 3.958 9.598 0.000) 10.382 4.006 ( -26.179 11.718 0.000) 28.682 4.216 ( -0.669 -1.173 0.000) 1.351 4.402 ( -7.024 -9.267 0.000) 11.628 4.574 ( -8.007 8.939 0.000) 12.000 4.749 ( 5.233 -2.923 0.000) 5.994 4.805 ( 5.115 -3.157 0.000) 6.011 5.024 ( -0.896 -2.604 0.000) 2.754 5.096 ( 5.076 0.032 0.000) 5.076 5.236 ( -1.942 -5.849 0.000) 6.162 5.253 ( -7.157 1.040 0.000) 7.233 5.421 ( -5.131 6.618 0.000) 8.373 5.452 ( 1.321 4.135 0.000) 4.341 5.590 ( -1.735 8.795 0.000) 8.964 5.706 ( -5.627 -1.725 0.000) 5.886 5.836 ( 0.926 1.919 0.000) 2.130 5.846 ( 1.246 6.130 0.000) 6.256 6.085 ( 0.534 12.588 0.000) 12.599 6.103 ( 3.535 1.143 0.000) 3.715 6.471 ( 7.414 8.455 0.000) 11.245 6.805 ( -7.404 -0.208 0.000) 7.406 6.978 ( 6.738 -5.099 0.000) 8.450 7.289 ( -3.740 -3.995 0.000) 5.473 7.314 ( 3.755 -5.132 0.000) 6.359 7.369 ( -3.253 5.418 0.000) 6.320 7.489 ( 7.596 3.890 0.000) 8.534 7.536 ( -1.234 5.740 0.000) 5.871 7.566 ( -3.341 -4.244 0.000) 5.402 7.947 ( -9.636 -1.540 0.000) 9.759 8.097 ( 3.259 -3.628 0.000) 4.877 8.119 ( 1.728 -4.401 0.000) 4.729 8.301 ( 3.346 0.450 0.000) 3.376 8.451 ( -6.495 -4.821 0.000) 8.089 8.704 ( 2.794 2.479 0.000) 3.735 8.848 ( 0.128 -5.700 0.000) 5.701 9.031 ( 9.823 -5.385 0.000) 11.202 9.139 ( 5.505 -9.022 0.000) 10.568 9.546 ( -4.482 -1.500 0.000) 4.727 9.738 ( -7.553 -2.007 0.000) 7.815 10.777 ( 4.971 6.361 0.000) 8.073 10.847 ( 0.800 3.374 0.000) 3.468 10.880 ( -0.341 2.430 0.000) 2.454 10.978 ( 8.264 -7.243 0.000) 10.989 11.052 ( 3.354 -7.335 0.000) 8.066 11.308 ( -1.842 -16.260 0.000) 16.364 11.754 ( 0.248 6.487 0.000) 6.491 11.999 ( 5.977 0.159 0.000) 5.979 12.007 ( -4.755 5.644 0.000) 7.380 12.227 ( -1.561 -3.680 0.000) 3.998 12.279 ( 3.242 1.766 0.000) 3.692 12.339 ( -3.580 4.010 0.000) 5.375 12.980 ( -14.374 7.537 0.000) 16.230 13.047 ( -6.319 -6.856 0.000) 9.324 13.521 ( 1.283 12.424 0.000) 12.490 13.570 ( -1.741 11.082 0.000) 11.218 15.337 ( 18.722 -26.861 0.000) 32.741 15.652 ( -2.033 -14.963 0.000) 15.100 18.643 ( -0.263 8.089 0.000) 8.094 18.654 ( -0.479 8.222 0.000) 8.236 18.746 ( 3.638 17.593 0.000) 17.965 19.370 ( -42.246 48.709 0.000) 64.477 20.297 ( 0.595 0.779 0.000) 0.980 20.380 ( -1.808 -1.545 0.000) 2.378 21.062 ( 5.575 -3.746 0.000) 6.717 21.458 ( -10.425 -3.077 0.000) 10.870 22.064 ( 8.438 1.143 0.000) 8.515 22.376 ( -4.909 0.643 0.000) 4.951 22.619 ( 0.834 -1.336 0.000) 1.574 22.628 ( 1.071 -3.420 0.000) 3.584 22.825 ( 5.586 0.440 0.000) 5.603 23.080 ( -3.852 2.122 0.000) 4.398 23.787 ( 36.164 -41.932 0.000) 55.373 24.255 ( -1.482 -10.787 0.000) 10.888 ======================= Grid point 7 (6/75) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -6.437 9.653 0.000) 11.602 1.524 ( 6.437 9.653 0.000) 11.602 1.596 ( -5.708 15.284 0.000) 16.315 1.596 ( 5.708 15.284 0.000) 16.315 2.906 ( -46.329 13.403 0.000) 48.229 2.906 ( 46.329 13.403 0.000) 48.229 3.056 ( -6.559 11.089 0.000) 12.883 3.056 ( 6.559 11.089 0.000) 12.883 3.638 ( -7.185 -3.578 0.000) 8.026 3.638 ( 7.185 -3.578 0.000) 8.026 3.810 ( -1.114 2.475 0.000) 2.714 3.810 ( 1.114 2.475 0.000) 2.714 4.025 ( -13.045 -10.474 0.000) 16.729 4.025 ( 13.045 -10.474 0.000) 16.729 4.417 ( -5.144 6.475 0.000) 8.270 4.417 ( 5.144 6.475 0.000) 8.270 4.853 ( -2.503 -8.006 0.000) 8.388 4.853 ( 2.503 -8.006 0.000) 8.388 5.064 ( -3.057 -0.328 0.000) 3.075 5.064 ( 3.057 -0.328 0.000) 3.075 5.173 ( -1.128 -6.748 0.000) 6.842 5.173 ( 1.128 -6.748 0.000) 6.842 5.454 ( -1.395 14.332 0.000) 14.399 5.454 ( 1.395 14.332 0.000) 14.399 5.603 ( -3.836 3.664 0.000) 5.304 5.603 ( 3.836 3.664 0.000) 5.304 5.859 ( -0.490 2.712 0.000) 2.756 5.859 ( 0.490 2.712 0.000) 2.756 6.095 ( -1.048 8.718 0.000) 8.780 6.095 ( 1.048 8.718 0.000) 8.780 6.636 ( -7.262 2.659 0.000) 7.733 6.636 ( 7.262 2.659 0.000) 7.733 7.155 ( -7.832 -5.696 0.000) 9.684 7.155 ( 7.832 -5.696 0.000) 9.684 7.384 ( -0.150 -1.493 0.000) 1.501 7.384 ( 0.150 -1.493 0.000) 1.501 7.491 ( -1.461 -2.232 0.000) 2.668 7.491 ( 1.461 -2.232 0.000) 2.668 7.716 ( -10.598 3.370 0.000) 11.121 7.716 ( 10.598 3.370 0.000) 11.121 8.137 ( -0.528 -4.092 0.000) 4.126 8.137 ( 0.528 -4.092 0.000) 4.126 8.359 ( -2.415 -1.192 0.000) 2.693 8.359 ( 2.415 -1.192 0.000) 2.693 8.790 ( -4.112 -1.386 0.000) 4.339 8.790 ( 4.112 -1.386 0.000) 4.339 9.222 ( -1.628 -13.489 0.000) 13.586 9.222 ( 1.628 -13.489 0.000) 13.586 9.518 ( -6.608 4.370 0.000) 7.922 9.518 ( 6.608 4.370 0.000) 7.922 10.864 ( -0.460 3.048 0.000) 3.082 10.864 ( 0.460 3.048 0.000) 3.082 10.909 ( -5.618 6.195 0.000) 8.363 10.909 ( 5.618 6.195 0.000) 8.363 11.230 ( -5.749 -17.401 0.000) 18.326 11.230 ( 5.749 -17.401 0.000) 18.326 11.828 ( -6.921 10.610 0.000) 12.668 11.828 ( 6.921 10.610 0.000) 12.668 12.134 ( -5.801 -1.413 0.000) 5.970 12.134 ( 5.801 -1.413 0.000) 5.970 12.346 ( -1.293 0.684 0.000) 1.463 12.346 ( 1.293 0.684 0.000) 1.463 12.902 ( -4.551 -4.266 0.000) 6.238 12.902 ( 4.551 -4.266 0.000) 6.238 13.547 ( -0.980 11.037 0.000) 11.081 13.547 ( 0.980 11.037 0.000) 11.081 15.573 ( -5.732 -19.395 0.000) 20.224 15.573 ( 5.732 -19.395 0.000) 20.224 18.644 ( -0.353 8.033 0.000) 8.041 18.644 ( 0.353 8.033 0.000) 8.041 18.885 ( -10.442 27.456 0.000) 29.375 18.885 ( 10.442 27.456 0.000) 29.375 20.333 ( -2.175 -1.015 0.000) 2.400 20.333 ( 2.175 -1.015 0.000) 2.400 21.231 ( -9.515 -3.360 0.000) 10.090 21.231 ( 9.515 -3.360 0.000) 10.090 22.240 ( -7.294 0.915 0.000) 7.351 22.240 ( 7.294 0.915 0.000) 7.351 22.632 ( -0.272 -1.731 0.000) 1.753 22.632 ( 0.272 -1.731 0.000) 1.753 22.964 ( -6.372 1.333 0.000) 6.510 22.964 ( 6.372 1.333 0.000) 6.510 24.175 ( -7.143 -19.782 0.000) 21.032 24.175 ( 7.143 -19.782 0.000) 21.032 ======================= Grid point 10 (7/75) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 0.000 31.974 0.000) 31.974 1.276 ( 0.000 31.625 0.000) 31.625 2.114 ( 0.000 43.122 0.000) 43.122 2.587 ( 0.000 9.995 0.000) 9.995 2.771 ( 0.000 7.414 0.000) 7.414 2.985 ( 0.000 26.831 0.000) 26.831 3.011 ( 0.000 -6.453 0.000) 6.453 3.394 ( 0.000 -17.165 0.000) 17.165 3.407 ( 0.000 -9.802 0.000) 9.802 3.684 ( 0.000 12.051 0.000) 12.051 3.718 ( 0.000 -1.527 0.000) 1.527 3.841 ( 0.000 -15.566 0.000) 15.566 4.018 ( 0.000 11.144 0.000) 11.144 4.413 ( 0.000 3.437 0.000) 3.437 4.570 ( 0.000 -3.902 0.000) 3.902 4.652 ( 0.000 -6.783 0.000) 6.783 4.741 ( 0.000 7.282 0.000) 7.282 4.882 ( 0.000 -2.115 0.000) 2.115 4.954 ( 0.000 3.503 0.000) 3.503 4.991 ( 0.000 -13.258 0.000) 13.258 5.125 ( 0.000 12.662 0.000) 12.662 5.455 ( 0.000 -9.473 0.000) 9.473 5.476 ( 0.000 1.512 0.000) 1.512 5.512 ( 0.000 0.422 0.000) 0.422 5.623 ( 0.000 -7.926 0.000) 7.926 5.859 ( 0.000 18.834 0.000) 18.834 5.868 ( 0.000 4.056 0.000) 4.056 6.001 ( 0.000 12.046 0.000) 12.046 6.063 ( 0.000 14.645 0.000) 14.645 6.369 ( 0.000 13.819 0.000) 13.819 6.637 ( 0.000 8.884 0.000) 8.884 6.829 ( 0.000 -3.377 0.000) 3.377 6.874 ( 0.000 1.406 0.000) 1.406 7.120 ( 0.000 -9.107 0.000) 9.107 7.179 ( 0.000 -8.103 0.000) 8.103 7.496 ( 0.000 -6.726 0.000) 6.726 7.581 ( 0.000 11.658 0.000) 11.658 7.641 ( 0.000 3.327 0.000) 3.327 7.766 ( 0.000 5.277 0.000) 5.277 7.781 ( 0.000 -8.000 0.000) 8.000 7.967 ( 0.000 -8.743 0.000) 8.743 8.062 ( 0.000 -6.940 0.000) 6.940 8.241 ( 0.000 3.865 0.000) 3.865 8.412 ( 0.000 -8.652 0.000) 8.652 8.588 ( 0.000 -9.310 0.000) 9.310 8.694 ( 0.000 -0.324 0.000) 0.324 8.834 ( 0.000 -11.843 0.000) 11.843 8.942 ( 0.000 -6.375 0.000) 6.375 9.586 ( 0.000 3.653 0.000) 3.653 9.828 ( 0.000 6.097 0.000) 6.097 10.580 ( 0.000 -8.091 0.000) 8.091 10.799 ( 0.000 -2.971 0.000) 2.971 10.928 ( 0.000 5.394 0.000) 5.394 10.933 ( 0.000 2.670 0.000) 2.670 11.013 ( 0.000 -11.421 0.000) 11.421 11.084 ( 0.000 1.108 0.000) 1.108 11.848 ( 0.000 4.890 0.000) 4.890 11.973 ( 0.000 -1.021 0.000) 1.021 11.974 ( 0.000 3.986 0.000) 3.986 12.151 ( 0.000 -5.378 0.000) 5.378 12.263 ( 0.000 0.556 0.000) 0.556 12.574 ( 0.000 7.078 0.000) 7.078 12.938 ( 0.000 -11.681 0.000) 11.681 13.204 ( 0.000 -8.191 0.000) 8.191 13.832 ( 0.000 19.335 0.000) 19.335 13.906 ( 0.000 9.716 0.000) 9.716 14.687 ( 0.000 -8.101 0.000) 8.101 15.349 ( 0.000 -18.429 0.000) 18.429 18.864 ( 0.000 13.026 0.000) 13.026 18.887 ( 0.000 14.488 0.000) 14.488 19.037 ( 0.000 17.087 0.000) 17.087 20.088 ( 0.000 -9.935 0.000) 9.935 20.364 ( 0.000 -1.590 0.000) 1.590 20.885 ( 0.000 -7.661 0.000) 7.661 21.152 ( 0.000 2.866 0.000) 2.866 21.441 ( 0.000 -3.762 0.000) 3.762 21.973 ( 0.000 2.283 0.000) 2.283 22.109 ( 0.000 -0.983 0.000) 0.983 22.451 ( 0.000 1.016 0.000) 1.016 22.574 ( 0.000 -1.842 0.000) 1.842 22.757 ( 0.000 0.239 0.000) 0.239 22.799 ( 0.000 -0.632 0.000) 0.632 23.197 ( 0.000 5.279 0.000) 5.279 24.049 ( 0.000 -13.297 0.000) 13.297 ======================= Grid point 11 (8/75) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 16.150 26.146 0.000) 30.732 1.438 ( 15.555 26.019 0.000) 30.314 2.261 ( -13.969 12.781 0.000) 18.934 2.442 ( -21.997 15.089 0.000) 26.675 2.549 ( 23.653 31.431 0.000) 39.336 3.105 ( 4.746 9.271 0.000) 10.415 3.152 ( 7.866 -5.468 0.000) 9.580 3.469 ( 1.205 -10.459 0.000) 10.528 3.469 ( 5.240 -5.965 0.000) 7.940 3.555 ( -3.813 -5.474 0.000) 6.671 3.682 ( 1.157 8.446 0.000) 8.524 4.000 ( -1.898 9.727 0.000) 9.910 4.103 ( 15.105 -7.161 0.000) 16.716 4.207 ( -13.085 5.475 0.000) 14.184 4.408 ( -25.060 11.422 0.000) 27.540 4.583 ( -0.500 -3.492 0.000) 3.528 4.710 ( 1.934 -5.972 0.000) 6.277 4.792 ( -4.799 -2.767 0.000) 5.540 4.987 ( -2.102 -11.971 0.000) 12.154 5.102 ( 4.232 -1.871 0.000) 4.627 5.113 ( 0.303 12.847 0.000) 12.851 5.195 ( -8.695 -0.162 0.000) 8.696 5.515 ( 4.556 -5.770 0.000) 7.352 5.580 ( 1.031 1.285 0.000) 1.647 5.677 ( 2.973 3.518 0.000) 4.606 5.810 ( -3.716 16.254 0.000) 16.673 5.890 ( 1.996 4.631 0.000) 5.043 5.998 ( -1.714 7.125 0.000) 7.328 6.217 ( 8.420 12.675 0.000) 15.217 6.361 ( -0.933 14.018 0.000) 14.049 6.652 ( 1.889 8.898 0.000) 9.096 6.820 ( -4.410 2.307 0.000) 4.978 6.881 ( 5.237 -4.482 0.000) 6.893 7.175 ( -1.361 -7.140 0.000) 7.269 7.188 ( 5.413 -7.348 0.000) 9.126 7.424 ( -8.605 -2.711 0.000) 9.022 7.476 ( -5.965 -2.508 0.000) 6.470 7.505 ( -4.946 -0.400 0.000) 4.962 7.705 ( 3.815 8.789 0.000) 9.581 7.926 ( -7.313 -0.671 0.000) 7.344 7.991 ( 1.841 -8.373 0.000) 8.573 7.995 ( 4.654 -5.688 0.000) 7.350 8.345 ( 4.057 3.075 0.000) 5.091 8.363 ( -1.361 -3.104 0.000) 3.389 8.702 ( 6.026 -8.951 0.000) 10.790 8.703 ( 1.021 -2.400 0.000) 2.608 8.837 ( 1.035 -14.596 0.000) 14.632 8.933 ( -0.302 -10.855 0.000) 10.859 9.578 ( 0.071 5.903 0.000) 5.903 9.779 ( -5.393 5.705 0.000) 7.851 10.718 ( 9.320 -13.920 0.000) 16.752 10.847 ( 3.266 -7.566 0.000) 8.241 10.934 ( 0.487 5.230 0.000) 5.252 10.939 ( 0.402 3.274 0.000) 3.299 11.010 ( 0.015 -6.387 0.000) 6.387 11.076 ( -0.943 2.576 0.000) 2.743 11.876 ( 3.028 6.173 0.000) 6.876 12.031 ( 4.606 3.385 0.000) 5.716 12.039 ( 2.988 -0.588 0.000) 3.046 12.149 ( 1.509 -4.174 0.000) 4.438 12.292 ( 2.416 -0.514 0.000) 2.470 12.445 ( -10.178 6.574 0.000) 12.116 12.865 ( -5.719 -11.211 0.000) 12.586 12.990 ( -14.269 -4.035 0.000) 14.828 13.832 ( -0.098 18.398 0.000) 18.398 13.834 ( -2.096 14.326 0.000) 14.478 14.929 ( 14.425 -16.703 0.000) 22.069 15.309 ( -3.660 -18.890 0.000) 19.241 18.856 ( -0.311 13.103 0.000) 13.107 18.877 ( -0.810 14.160 0.000) 14.183 19.122 ( 7.582 18.269 0.000) 19.780 19.881 ( -22.815 3.745 0.000) 23.120 20.351 ( -1.015 -0.755 0.000) 1.265 20.457 ( -17.936 17.011 0.000) 24.720 20.952 ( 5.907 -7.453 0.000) 9.510 21.370 ( -10.486 -5.888 0.000) 12.025 22.098 ( 8.346 2.314 0.000) 8.661 22.396 ( -4.496 1.455 0.000) 4.725 22.522 ( 7.379 -7.345 0.000) 10.412 22.583 ( 0.441 -2.228 0.000) 2.272 22.838 ( 6.552 0.920 0.000) 6.617 23.145 ( -4.688 4.598 0.000) 6.566 23.203 ( 32.898 -18.369 0.000) 37.679 23.989 ( -5.857 -15.384 0.000) 16.461 ======================= Grid point 12 (9/75) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -13.519 17.255 0.000) 21.920 1.784 ( 13.519 17.255 0.000) 21.920 1.937 ( -16.361 18.244 0.000) 24.506 1.937 ( 16.361 18.244 0.000) 24.506 3.102 ( -12.301 3.464 0.000) 12.779 3.102 ( 12.301 3.464 0.000) 12.779 3.288 ( -9.045 -2.883 0.000) 9.493 3.288 ( 9.045 -2.883 0.000) 9.493 3.584 ( -2.250 13.156 0.000) 13.347 3.584 ( 2.250 13.156 0.000) 13.347 3.854 ( -17.996 -3.886 0.000) 18.411 3.854 ( 17.996 -3.886 0.000) 18.411 3.988 ( -4.060 11.855 0.000) 12.531 3.988 ( 4.060 11.855 0.000) 12.531 4.431 ( -13.033 -3.090 0.000) 13.394 4.431 ( 13.033 -3.090 0.000) 13.394 4.735 ( -0.840 -5.422 0.000) 5.487 4.735 ( 0.840 -5.422 0.000) 5.487 5.002 ( -4.286 -9.349 0.000) 10.285 5.002 ( 4.286 -9.349 0.000) 10.285 5.160 ( -2.801 9.216 0.000) 9.633 5.160 ( 2.801 9.216 0.000) 9.633 5.595 ( -0.896 -3.815 0.000) 3.918 5.595 ( 0.896 -3.815 0.000) 3.918 5.734 ( -2.824 12.470 0.000) 12.786 5.734 ( 2.824 12.470 0.000) 12.786 5.947 ( -2.765 5.817 0.000) 6.441 5.947 ( 2.765 5.817 0.000) 6.441 6.322 ( -2.569 13.587 0.000) 13.828 6.322 ( 2.569 13.587 0.000) 13.828 6.719 ( -4.017 5.679 0.000) 6.956 6.719 ( 4.017 5.679 0.000) 6.956 7.052 ( -8.814 -4.605 0.000) 9.945 7.052 ( 8.814 -4.605 0.000) 9.945 7.310 ( -4.346 -5.276 0.000) 6.835 7.310 ( 4.346 -5.276 0.000) 6.835 7.416 ( -1.378 -4.893 0.000) 5.083 7.416 ( 1.378 -4.893 0.000) 5.083 7.793 ( -4.659 3.788 0.000) 6.005 7.793 ( 4.659 3.788 0.000) 6.005 8.026 ( -0.849 -6.712 0.000) 6.765 8.026 ( 0.849 -6.712 0.000) 6.765 8.371 ( -0.875 2.654 0.000) 2.794 8.371 ( 0.875 2.654 0.000) 2.794 8.736 ( -1.458 -4.407 0.000) 4.642 8.736 ( 1.458 -4.407 0.000) 4.642 8.907 ( -3.052 -18.102 0.000) 18.357 8.907 ( 3.052 -18.102 0.000) 18.357 9.635 ( -5.657 8.231 0.000) 9.987 9.635 ( 5.657 8.231 0.000) 9.987 10.863 ( -2.972 -17.747 0.000) 17.994 10.863 ( 2.972 -17.747 0.000) 17.994 10.943 ( -0.173 4.111 0.000) 4.115 10.943 ( 0.173 4.111 0.000) 4.115 11.037 ( -2.332 4.568 0.000) 5.128 11.037 ( 2.332 4.568 0.000) 5.128 11.984 ( -5.823 4.839 0.000) 7.572 11.984 ( 5.823 4.839 0.000) 7.572 12.152 ( -5.719 4.298 0.000) 7.154 12.152 ( 5.719 4.298 0.000) 7.154 12.323 ( -0.717 -2.955 0.000) 3.041 12.323 ( 0.717 -2.955 0.000) 3.041 12.786 ( -1.968 -7.301 0.000) 7.561 12.786 ( 1.968 -7.301 0.000) 7.561 13.825 ( -0.387 16.440 0.000) 16.444 13.825 ( 0.387 16.440 0.000) 16.444 15.181 ( -8.367 -19.563 0.000) 21.278 15.181 ( 8.367 -19.563 0.000) 21.278 18.859 ( -0.632 13.517 0.000) 13.531 18.859 ( 0.632 13.517 0.000) 13.531 19.386 ( -17.320 19.627 0.000) 26.176 19.386 ( 17.320 19.627 0.000) 26.176 20.335 ( -0.238 2.639 0.000) 2.649 20.335 ( 0.238 2.639 0.000) 2.649 21.132 ( -10.114 -6.805 0.000) 12.190 21.132 ( 10.114 -6.805 0.000) 12.190 22.269 ( -6.951 2.174 0.000) 7.283 22.269 ( 6.951 2.174 0.000) 7.283 22.582 ( -0.772 -3.390 0.000) 3.477 22.582 ( 0.772 -3.390 0.000) 3.477 23.004 ( -7.687 2.831 0.000) 8.192 23.004 ( 7.687 2.831 0.000) 8.192 23.757 ( -16.587 -20.693 0.000) 26.520 23.757 ( 16.587 -20.693 0.000) 26.520 ======================= Grid point 15 (10/75) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 0.000 31.077 0.000) 31.077 1.867 ( 0.000 28.866 0.000) 28.866 2.561 ( 0.000 5.117 0.000) 5.117 2.813 ( 0.000 -11.789 0.000) 11.789 2.842 ( 0.000 1.360 0.000) 1.360 2.906 ( 0.000 -4.645 0.000) 4.645 3.113 ( 0.000 -2.683 0.000) 2.683 3.349 ( 0.000 5.328 0.000) 5.328 3.374 ( 0.000 19.490 0.000) 19.490 3.622 ( 0.000 -2.536 0.000) 2.536 3.709 ( 0.000 0.220 0.000) 0.220 3.955 ( 0.000 13.965 0.000) 13.965 4.119 ( 0.000 -1.906 0.000) 1.906 4.442 ( 0.000 -0.431 0.000) 0.431 4.451 ( 0.000 -9.648 0.000) 9.648 4.512 ( 0.000 -6.446 0.000) 6.446 4.781 ( 0.000 -5.522 0.000) 5.522 4.785 ( 0.000 -7.367 0.000) 7.367 4.905 ( 0.000 8.754 0.000) 8.754 5.021 ( 0.000 2.572 0.000) 2.572 5.251 ( 0.000 -0.812 0.000) 0.812 5.330 ( 0.000 -3.175 0.000) 3.175 5.427 ( 0.000 -5.944 0.000) 5.944 5.447 ( 0.000 -5.573 0.000) 5.573 5.702 ( 0.000 15.654 0.000) 15.654 5.980 ( 0.000 5.185 0.000) 5.185 6.225 ( 0.000 16.738 0.000) 16.738 6.326 ( 0.000 19.461 0.000) 19.461 6.348 ( 0.000 12.604 0.000) 12.604 6.599 ( 0.000 10.120 0.000) 10.120 6.738 ( 0.000 1.652 0.000) 1.652 6.785 ( 0.000 -0.908 0.000) 0.908 6.929 ( 0.000 -10.094 0.000) 10.094 6.974 ( 0.000 8.699 0.000) 8.699 7.000 ( 0.000 -10.181 0.000) 10.181 7.354 ( 0.000 -7.866 0.000) 7.866 7.618 ( 0.000 -7.595 0.000) 7.595 7.655 ( 0.000 -2.452 0.000) 2.452 7.696 ( 0.000 -9.688 0.000) 9.688 7.729 ( 0.000 -6.571 0.000) 6.571 7.861 ( 0.000 9.173 0.000) 9.173 8.088 ( 0.000 7.570 0.000) 7.570 8.279 ( 0.000 -4.707 0.000) 4.707 8.286 ( 0.000 0.186 0.000) 0.186 8.428 ( 0.000 -6.665 0.000) 6.665 8.528 ( 0.000 -17.149 0.000) 17.149 8.693 ( 0.000 0.401 0.000) 0.401 8.813 ( 0.000 -6.259 0.000) 6.259 9.762 ( 0.000 13.817 0.000) 13.817 9.977 ( 0.000 9.104 0.000) 9.104 10.392 ( 0.000 -10.829 0.000) 10.829 10.495 ( 0.000 -20.788 0.000) 20.788 10.979 ( 0.000 1.950 0.000) 1.950 10.990 ( 0.000 1.830 0.000) 1.830 11.030 ( 0.000 4.697 0.000) 4.697 11.105 ( 0.000 0.699 0.000) 0.699 11.949 ( 0.000 5.245 0.000) 5.245 11.960 ( 0.000 -0.123 0.000) 0.123 12.050 ( 0.000 -4.709 0.000) 4.709 12.050 ( 0.000 2.475 0.000) 2.475 12.293 ( 0.000 3.953 0.000) 3.953 12.690 ( 0.000 -13.215 0.000) 13.215 12.722 ( 0.000 8.028 0.000) 8.028 13.044 ( 0.000 -8.278 0.000) 8.278 14.102 ( 0.000 10.360 0.000) 10.360 14.221 ( 0.000 20.170 0.000) 20.170 14.509 ( 0.000 -10.012 0.000) 10.012 14.982 ( 0.000 -19.048 0.000) 19.048 19.122 ( 0.000 12.518 0.000) 12.518 19.203 ( 0.000 17.379 0.000) 17.379 19.294 ( 0.000 7.642 0.000) 7.642 19.851 ( 0.000 -14.268 0.000) 14.268 20.371 ( 0.000 3.259 0.000) 3.259 20.707 ( 0.000 -10.408 0.000) 10.408 21.215 ( 0.000 3.568 0.000) 3.568 21.365 ( 0.000 -3.985 0.000) 3.985 22.017 ( 0.000 2.132 0.000) 2.132 22.086 ( 0.000 -1.390 0.000) 1.390 22.475 ( 0.000 1.384 0.000) 1.384 22.538 ( 0.000 -1.826 0.000) 1.826 22.763 ( 0.000 0.419 0.000) 0.419 22.786 ( 0.000 -0.693 0.000) 0.693 23.331 ( 0.000 8.510 0.000) 8.510 23.779 ( 0.000 -13.831 0.000) 13.831 ======================= Grid point 16 (11/75) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 9.678 27.967 0.000) 29.594 1.956 ( 9.033 26.621 0.000) 28.112 2.498 ( -10.600 12.001 0.000) 16.012 2.705 ( -15.504 10.952 0.000) 18.982 2.812 ( 6.851 -7.542 0.000) 10.189 2.933 ( -2.199 -18.021 0.000) 18.155 2.993 ( 1.606 -12.435 0.000) 12.538 3.309 ( -12.264 -13.641 0.000) 18.344 3.577 ( 17.335 22.229 0.000) 28.189 3.605 ( 10.647 11.748 0.000) 15.855 3.940 ( -1.103 14.276 0.000) 14.319 3.992 ( 12.402 -6.123 0.000) 13.831 4.124 ( 0.140 2.137 0.000) 2.142 4.303 ( -5.958 6.497 0.000) 8.816 4.508 ( 3.596 -5.584 0.000) 6.641 4.572 ( 1.558 -5.438 0.000) 5.657 4.677 ( -4.154 -6.203 0.000) 7.465 4.707 ( -15.810 13.102 0.000) 20.533 4.767 ( -3.921 -9.149 0.000) 9.953 5.021 ( -6.621 -4.669 0.000) 8.102 5.268 ( 2.418 5.395 0.000) 5.913 5.348 ( 2.463 4.129 0.000) 4.808 5.366 ( 1.846 -5.146 0.000) 5.467 5.520 ( 1.768 -5.825 0.000) 6.087 5.787 ( 5.662 9.361 0.000) 10.940 6.004 ( 1.975 4.614 0.000) 5.019 6.110 ( -8.854 12.069 0.000) 14.968 6.149 ( -5.918 8.984 0.000) 10.758 6.507 ( 4.596 13.608 0.000) 14.363 6.601 ( -0.165 10.615 0.000) 10.616 6.785 ( 0.806 0.304 0.000) 0.861 6.817 ( 6.968 2.134 0.000) 7.287 6.890 ( -4.434 2.144 0.000) 4.925 7.042 ( 0.940 -3.720 0.000) 3.837 7.044 ( 7.819 -7.030 0.000) 10.515 7.293 ( -5.227 -8.406 0.000) 9.899 7.469 ( -6.515 1.310 0.000) 6.645 7.501 ( -8.264 1.324 0.000) 8.370 7.783 ( 2.230 -11.071 0.000) 11.293 7.814 ( 2.056 -9.265 0.000) 9.491 7.860 ( 1.499 7.729 0.000) 7.873 8.040 ( -3.399 7.375 0.000) 8.121 8.348 ( 5.489 -0.065 0.000) 5.490 8.361 ( 4.800 -3.373 0.000) 5.867 8.441 ( 1.397 -17.189 0.000) 17.245 8.583 ( 3.931 -8.630 0.000) 9.483 8.642 ( -4.543 -1.913 0.000) 4.929 8.761 ( -3.845 -6.441 0.000) 7.501 9.778 ( 1.741 14.178 0.000) 14.284 9.939 ( -3.450 10.412 0.000) 10.968 10.444 ( 3.562 -14.243 0.000) 14.682 10.502 ( 0.429 -20.647 0.000) 20.652 11.000 ( 1.547 2.777 0.000) 3.179 11.033 ( 3.395 1.853 0.000) 3.868 11.035 ( 0.245 4.723 0.000) 4.729 11.113 ( 0.391 0.981 0.000) 1.056 11.993 ( 3.452 5.798 0.000) 6.748 12.020 ( 3.674 -0.772 0.000) 3.755 12.072 ( 3.522 -3.484 0.000) 4.954 12.114 ( 5.708 3.367 0.000) 6.627 12.283 ( -0.704 1.401 0.000) 1.568 12.585 ( -11.369 7.627 0.000) 13.690 12.632 ( -4.150 -12.276 0.000) 12.958 12.878 ( -12.531 -6.839 0.000) 14.276 14.107 ( 1.346 13.695 0.000) 13.761 14.204 ( -1.570 19.345 0.000) 19.408 14.637 ( 8.964 -13.994 0.000) 16.619 14.941 ( -3.681 -18.785 0.000) 19.142 19.122 ( 0.355 13.377 0.000) 13.381 19.183 ( -1.625 16.659 0.000) 16.738 19.369 ( 6.506 5.625 0.000) 8.601 19.770 ( -7.353 -11.189 0.000) 13.389 20.388 ( 1.867 5.489 0.000) 5.798 20.775 ( 6.130 -10.519 0.000) 12.175 20.791 ( -21.220 15.274 0.000) 26.146 21.232 ( -12.023 -8.325 0.000) 14.624 22.155 ( 8.986 3.661 0.000) 9.703 22.369 ( 11.628 -7.527 0.000) 13.852 22.433 ( -3.517 2.266 0.000) 4.184 22.535 ( -0.551 -2.670 0.000) 2.727 22.862 ( 8.280 1.552 0.000) 8.424 22.984 ( 18.429 -6.333 0.000) 19.487 23.263 ( -6.132 7.590 0.000) 9.758 23.693 ( -8.042 -14.385 0.000) 16.480 ======================= Grid point 17 (12/75) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -8.827 21.223 0.000) 22.985 2.166 ( 8.827 21.223 0.000) 22.985 2.305 ( -13.166 19.592 0.000) 23.604 2.305 ( 13.166 19.592 0.000) 23.604 2.966 ( -1.865 -16.545 0.000) 16.650 2.966 ( 1.865 -16.545 0.000) 16.650 3.043 ( -11.048 -15.747 0.000) 19.236 3.043 ( 11.048 -15.747 0.000) 19.236 3.805 ( -5.291 7.909 0.000) 9.516 3.805 ( 5.291 7.909 0.000) 9.516 4.021 ( -8.569 7.570 0.000) 11.434 4.021 ( 8.569 7.570 0.000) 11.434 4.249 ( -16.567 17.970 0.000) 24.441 4.249 ( 16.567 17.970 0.000) 24.441 4.409 ( -9.982 2.952 0.000) 10.409 4.409 ( 9.982 2.952 0.000) 10.409 4.622 ( -2.287 -5.919 0.000) 6.345 4.622 ( 2.287 -5.919 0.000) 6.345 4.826 ( -9.154 -8.862 0.000) 12.741 4.826 ( 9.154 -8.862 0.000) 12.741 5.323 ( -1.048 5.552 0.000) 5.650 5.323 ( 1.048 5.552 0.000) 5.650 5.495 ( -3.966 -5.314 0.000) 6.631 5.495 ( 3.966 -5.314 0.000) 6.631 5.926 ( -7.384 8.064 0.000) 10.934 5.926 ( 7.384 8.064 0.000) 10.934 6.056 ( -2.837 4.035 0.000) 4.932 6.056 ( 2.837 4.035 0.000) 4.932 6.574 ( -2.243 11.382 0.000) 11.600 6.574 ( 2.243 11.382 0.000) 11.600 6.816 ( -2.129 1.927 0.000) 2.872 6.816 ( 2.129 1.927 0.000) 2.872 6.988 ( -6.641 -1.181 0.000) 6.746 6.988 ( 6.641 -1.181 0.000) 6.746 7.185 ( -4.346 -7.804 0.000) 8.933 7.185 ( 4.346 -7.804 0.000) 8.933 7.389 ( -0.306 5.303 0.000) 5.312 7.389 ( 0.306 5.303 0.000) 5.312 7.805 ( -0.780 -6.030 0.000) 6.080 7.805 ( 0.780 -6.030 0.000) 6.080 7.949 ( -4.746 2.982 0.000) 5.606 7.949 ( 4.746 2.982 0.000) 5.606 8.431 ( -0.663 -2.938 0.000) 3.012 8.431 ( 0.663 -2.938 0.000) 3.012 8.511 ( -6.319 -11.917 0.000) 13.489 8.511 ( 6.319 -11.917 0.000) 13.489 8.673 ( -4.092 -5.621 0.000) 6.953 8.673 ( 4.092 -5.621 0.000) 6.953 9.846 ( -4.290 13.360 0.000) 14.032 9.846 ( 4.290 13.360 0.000) 14.032 10.499 ( -1.119 -18.803 0.000) 18.837 10.499 ( 1.119 -18.803 0.000) 18.837 11.030 ( -0.875 4.155 0.000) 4.247 11.030 ( 0.875 4.155 0.000) 4.247 11.100 ( -1.984 1.461 0.000) 2.464 11.100 ( 1.984 1.461 0.000) 2.464 12.046 ( -0.552 3.025 0.000) 3.075 12.046 ( 0.552 3.025 0.000) 3.075 12.220 ( -6.491 -3.684 0.000) 7.464 12.220 ( 6.491 -3.684 0.000) 7.464 12.307 ( -11.896 6.853 0.000) 13.729 12.307 ( 11.896 6.853 0.000) 13.729 12.632 ( -6.927 -8.243 0.000) 10.767 12.632 ( 6.927 -8.243 0.000) 10.767 14.156 ( -2.602 17.151 0.000) 17.347 14.156 ( 2.602 17.151 0.000) 17.347 14.822 ( -7.181 -17.551 0.000) 18.964 14.822 ( 7.181 -17.551 0.000) 18.964 19.144 ( -1.614 15.042 0.000) 15.128 19.144 ( 1.614 15.042 0.000) 15.128 19.561 ( -10.314 -1.211 0.000) 10.385 19.561 ( 10.314 -1.211 0.000) 10.385 20.482 ( -7.780 11.949 0.000) 14.259 20.482 ( 7.780 11.949 0.000) 14.259 20.966 ( -10.969 -10.221 0.000) 14.992 20.966 ( 10.969 -10.221 0.000) 14.992 22.326 ( -6.286 3.661 0.000) 7.275 22.326 ( 6.286 3.661 0.000) 7.275 22.502 ( -2.774 -4.636 0.000) 5.403 22.502 ( 2.774 -4.636 0.000) 5.403 23.077 ( -10.120 4.872 0.000) 11.232 23.077 ( 10.120 4.872 0.000) 11.232 23.416 ( -17.260 -14.074 0.000) 22.271 23.416 ( 17.260 -14.074 0.000) 22.271 ======================= Grid point 20 (13/75) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 0.000 -27.720 0.000) 27.720 2.372 ( 0.000 27.720 0.000) 27.720 2.375 ( 0.000 -21.877 0.000) 21.877 2.375 ( 0.000 21.877 0.000) 21.877 2.826 ( 0.000 -3.129 0.000) 3.129 2.826 ( 0.000 3.129 0.000) 3.129 3.236 ( 0.000 -9.494 0.000) 9.494 3.236 ( 0.000 9.494 0.000) 9.494 3.693 ( 0.000 -3.054 0.000) 3.054 3.693 ( 0.000 3.054 0.000) 3.054 3.886 ( 0.000 -22.859 0.000) 22.859 3.886 ( 0.000 22.859 0.000) 22.859 4.211 ( 0.000 -12.810 0.000) 12.810 4.211 ( 0.000 12.810 0.000) 12.810 4.435 ( 0.000 -1.103 0.000) 1.103 4.435 ( 0.000 1.103 0.000) 1.103 4.716 ( 0.000 -0.346 0.000) 0.346 4.716 ( 0.000 0.346 0.000) 0.346 5.027 ( 0.000 -2.749 0.000) 2.749 5.027 ( 0.000 2.749 0.000) 2.749 5.296 ( 0.000 -5.901 0.000) 5.901 5.296 ( 0.000 5.901 0.000) 5.901 5.340 ( 0.000 -4.064 0.000) 4.064 5.340 ( 0.000 4.064 0.000) 4.064 5.968 ( 0.000 -7.971 0.000) 7.971 5.968 ( 0.000 7.971 0.000) 7.971 6.451 ( 0.000 -4.080 0.000) 4.080 6.451 ( 0.000 4.080 0.000) 4.080 6.649 ( 0.000 -12.001 0.000) 12.001 6.649 ( 0.000 12.001 0.000) 12.001 6.794 ( 0.000 -10.487 0.000) 10.487 6.794 ( 0.000 10.487 0.000) 10.487 6.800 ( 0.000 -2.330 0.000) 2.330 6.800 ( 0.000 2.330 0.000) 2.330 7.175 ( 0.000 -10.639 0.000) 10.639 7.175 ( 0.000 10.639 0.000) 10.639 7.555 ( 0.000 -2.539 0.000) 2.539 7.555 ( 0.000 2.539 0.000) 2.539 7.608 ( 0.000 -1.156 0.000) 1.156 7.608 ( 0.000 1.156 0.000) 1.156 8.118 ( 0.000 -13.915 0.000) 13.915 8.118 ( 0.000 13.915 0.000) 13.915 8.231 ( 0.000 -5.756 0.000) 5.756 8.231 ( 0.000 5.756 0.000) 5.756 8.345 ( 0.000 -0.710 0.000) 0.710 8.345 ( 0.000 0.710 0.000) 0.710 8.721 ( 0.000 -2.909 0.000) 2.909 8.721 ( 0.000 2.909 0.000) 2.909 10.094 ( 0.000 -19.591 0.000) 19.591 10.094 ( 0.000 19.591 0.000) 19.591 10.175 ( 0.000 -10.997 0.000) 10.997 10.175 ( 0.000 10.997 0.000) 10.997 11.004 ( 0.000 -0.403 0.000) 0.403 11.004 ( 0.000 0.403 0.000) 0.403 11.097 ( 0.000 -1.895 0.000) 1.895 11.097 ( 0.000 1.895 0.000) 1.895 11.979 ( 0.000 -2.328 0.000) 2.328 11.979 ( 0.000 2.328 0.000) 2.328 12.037 ( 0.000 -3.276 0.000) 3.276 12.037 ( 0.000 3.276 0.000) 3.276 12.446 ( 0.000 -11.110 0.000) 11.110 12.446 ( 0.000 11.110 0.000) 11.110 12.882 ( 0.000 -8.319 0.000) 8.319 12.882 ( 0.000 8.319 0.000) 8.319 14.306 ( 0.000 -10.604 0.000) 10.604 14.306 ( 0.000 10.604 0.000) 10.604 14.608 ( 0.000 -19.486 0.000) 19.486 14.608 ( 0.000 19.486 0.000) 19.486 19.309 ( 0.000 -5.544 0.000) 5.544 19.309 ( 0.000 5.544 0.000) 5.544 19.543 ( 0.000 -17.071 0.000) 17.071 19.543 ( 0.000 17.071 0.000) 17.071 20.503 ( 0.000 -9.637 0.000) 9.637 20.503 ( 0.000 9.637 0.000) 9.637 21.288 ( 0.000 -3.880 0.000) 3.880 21.288 ( 0.000 3.880 0.000) 3.880 22.055 ( 0.000 -1.775 0.000) 1.775 22.055 ( 0.000 1.775 0.000) 1.775 22.504 ( 0.000 -1.635 0.000) 1.635 22.504 ( 0.000 1.635 0.000) 1.635 22.773 ( 0.000 -0.596 0.000) 0.596 22.773 ( 0.000 0.596 0.000) 0.596 23.528 ( 0.000 -11.672 0.000) 11.672 23.528 ( 0.000 11.672 0.000) 11.672 ======================= Grid point 22 (14/75) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 5.484 -25.678 0.000) 26.257 2.436 ( 5.484 25.678 0.000) 26.257 2.448 ( 6.819 -22.757 0.000) 23.757 2.448 ( 6.819 22.757 0.000) 23.757 2.756 ( -5.812 -11.349 0.000) 12.751 2.756 ( -5.812 11.349 0.000) 12.751 3.019 ( -15.225 -14.811 0.000) 21.241 3.019 ( -15.225 14.811 0.000) 21.241 3.829 ( 8.394 -10.404 0.000) 13.368 3.829 ( 8.394 10.404 0.000) 13.368 3.976 ( 4.399 -13.303 0.000) 14.011 3.976 ( 4.399 13.303 0.000) 14.011 4.283 ( 8.765 -15.670 0.000) 17.954 4.283 ( 8.765 15.670 0.000) 17.954 4.443 ( 1.142 -7.159 0.000) 7.249 4.443 ( 1.142 7.159 0.000) 7.249 4.647 ( -5.546 -3.065 0.000) 6.336 4.647 ( -5.546 3.065 0.000) 6.336 4.913 ( -9.952 -7.353 0.000) 12.374 4.913 ( -9.952 7.353 0.000) 12.374 5.336 ( 3.148 -2.427 0.000) 3.975 5.336 ( 3.148 2.427 0.000) 3.975 5.389 ( 2.732 -6.942 0.000) 7.460 5.389 ( 2.732 6.942 0.000) 7.460 5.985 ( 1.704 -7.235 0.000) 7.433 5.985 ( 1.704 7.235 0.000) 7.433 6.249 ( -11.716 -1.347 0.000) 11.793 6.249 ( -11.716 1.347 0.000) 11.793 6.695 ( 2.515 -6.567 0.000) 7.032 6.695 ( 2.515 6.567 0.000) 7.032 6.788 ( -0.726 -8.856 0.000) 8.885 6.788 ( -0.726 8.856 0.000) 8.885 6.921 ( 6.942 -5.651 0.000) 8.951 6.921 ( 6.942 5.651 0.000) 8.951 7.126 ( -3.740 -8.196 0.000) 9.009 7.126 ( -3.740 8.196 0.000) 9.009 7.571 ( 1.223 -9.232 0.000) 9.312 7.571 ( 1.223 9.232 0.000) 9.312 7.618 ( 0.259 -10.069 0.000) 10.073 7.618 ( 0.259 10.069 0.000) 10.073 8.069 ( -0.978 -14.829 0.000) 14.861 8.069 ( -0.978 14.829 0.000) 14.861 8.214 ( -2.158 -9.665 0.000) 9.903 8.214 ( -2.158 9.665 0.000) 9.903 8.446 ( 6.331 -5.773 0.000) 8.568 8.446 ( 6.331 5.773 0.000) 8.568 8.666 ( -4.189 -3.537 0.000) 5.482 8.666 ( -4.189 3.537 0.000) 5.482 10.108 ( 1.308 -19.197 0.000) 19.241 10.108 ( 1.308 19.197 0.000) 19.241 10.173 ( -0.507 -13.276 0.000) 13.286 10.173 ( -0.507 13.276 0.000) 13.286 11.039 ( 2.727 -1.080 0.000) 2.933 11.039 ( 2.727 1.080 0.000) 2.933 11.104 ( 0.344 -2.103 0.000) 2.131 11.104 ( 0.344 2.103 0.000) 2.131 12.024 ( 3.914 -1.315 0.000) 4.129 12.024 ( 3.914 1.315 0.000) 4.129 12.095 ( 4.502 -4.248 0.000) 6.189 12.095 ( 4.502 4.248 0.000) 6.189 12.408 ( -2.422 -10.149 0.000) 10.434 12.408 ( -2.422 10.149 0.000) 10.434 12.736 ( -11.768 -7.672 0.000) 14.049 12.736 ( -11.768 7.672 0.000) 14.049 14.371 ( 5.022 -13.522 0.000) 14.424 14.371 ( 5.022 13.522 0.000) 14.424 14.576 ( -2.837 -18.871 0.000) 19.083 14.576 ( -2.837 18.871 0.000) 19.083 19.338 ( 2.580 -7.696 0.000) 8.117 19.338 ( 2.580 7.696 0.000) 8.117 19.503 ( -3.363 -15.653 0.000) 16.010 19.503 ( -3.363 15.653 0.000) 16.010 20.559 ( 5.209 -11.008 0.000) 12.178 20.559 ( 5.209 11.008 0.000) 12.178 21.044 ( -15.868 -11.052 0.000) 19.337 21.044 ( -15.868 11.052 0.000) 19.337 22.243 ( 10.592 -5.439 0.000) 11.907 22.243 ( 10.592 5.439 0.000) 11.907 22.482 ( -2.042 -2.712 0.000) 3.395 22.482 ( -2.042 2.712 0.000) 3.395 22.902 ( 11.450 -2.774 0.000) 11.781 22.902 ( 11.450 2.774 0.000) 11.781 23.444 ( -7.667 -11.077 0.000) 13.472 23.444 ( -7.667 11.077 0.000) 13.472 ======================= Grid point 24 (15/75) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( -6.039 -20.901 0.000) 21.756 2.583 ( 6.039 -20.901 0.000) 21.756 2.583 ( -6.039 20.901 0.000) 21.756 2.583 ( 6.039 20.901 0.000) 21.756 2.693 ( -11.927 -19.356 0.000) 22.736 2.693 ( 11.927 -19.356 0.000) 22.736 2.693 ( -11.927 19.356 0.000) 22.736 2.693 ( 11.927 19.356 0.000) 22.736 3.974 ( -4.022 -7.914 0.000) 8.877 3.974 ( 4.022 -7.914 0.000) 8.877 3.974 ( -4.022 7.914 0.000) 8.877 3.974 ( 4.022 7.914 0.000) 8.877 4.500 ( -2.659 -6.407 0.000) 6.937 4.500 ( 2.659 -6.407 0.000) 6.937 4.500 ( -2.659 6.407 0.000) 6.937 4.500 ( 2.659 6.407 0.000) 6.937 4.617 ( -14.364 -13.883 0.000) 19.976 4.617 ( 14.364 -13.883 0.000) 19.976 4.617 ( -14.364 13.883 0.000) 19.976 4.617 ( 14.364 13.883 0.000) 19.976 5.401 ( -1.853 -4.170 0.000) 4.563 5.401 ( 1.853 -4.170 0.000) 4.563 5.401 ( -1.853 4.170 0.000) 4.563 5.401 ( 1.853 4.170 0.000) 4.563 6.057 ( -5.450 -4.209 0.000) 6.886 6.057 ( 5.450 -4.209 0.000) 6.886 6.057 ( -5.450 4.209 0.000) 6.886 6.057 ( 5.450 4.209 0.000) 6.886 6.753 ( -2.455 -6.953 0.000) 7.374 6.753 ( 2.455 -6.953 0.000) 7.374 6.753 ( -2.455 6.953 0.000) 7.374 6.753 ( 2.455 6.953 0.000) 7.374 7.039 ( -4.160 -6.006 0.000) 7.307 7.039 ( 4.160 -6.006 0.000) 7.307 7.039 ( -4.160 6.006 0.000) 7.307 7.039 ( 4.160 6.006 0.000) 7.307 7.602 ( -1.440 -13.095 0.000) 13.174 7.602 ( 1.440 -13.095 0.000) 13.174 7.602 ( -1.440 13.095 0.000) 13.174 7.602 ( 1.440 13.095 0.000) 13.174 8.126 ( -4.981 -14.403 0.000) 15.240 8.126 ( 4.981 -14.403 0.000) 15.240 8.126 ( -4.981 14.403 0.000) 15.240 8.126 ( 4.981 14.403 0.000) 15.240 8.568 ( -4.747 -5.402 0.000) 7.191 8.568 ( 4.747 -5.402 0.000) 7.191 8.568 ( -4.747 5.402 0.000) 7.191 8.568 ( 4.747 5.402 0.000) 7.191 10.146 ( -1.804 -17.138 0.000) 17.232 10.146 ( 1.804 -17.138 0.000) 17.232 10.146 ( -1.804 17.138 0.000) 17.232 10.146 ( 1.804 17.138 0.000) 17.232 11.093 ( -1.610 -2.060 0.000) 2.615 11.093 ( 1.610 -2.060 0.000) 2.615 11.093 ( -1.610 2.060 0.000) 2.615 11.093 ( 1.610 2.060 0.000) 2.615 12.124 ( -3.574 -4.885 0.000) 6.053 12.124 ( 3.574 -4.885 0.000) 6.053 12.124 ( -3.574 4.885 0.000) 6.053 12.124 ( 3.574 4.885 0.000) 6.053 12.468 ( -9.818 -8.586 0.000) 13.043 12.468 ( 9.818 -8.586 0.000) 13.043 12.468 ( -9.818 8.586 0.000) 13.043 12.468 ( 9.818 8.586 0.000) 13.043 14.488 ( -5.035 -16.967 0.000) 17.699 14.488 ( 5.035 -16.967 0.000) 17.699 14.488 ( -5.035 16.967 0.000) 17.699 14.488 ( 5.035 16.967 0.000) 17.699 19.415 ( -4.159 -11.919 0.000) 12.624 19.415 ( 4.159 -11.919 0.000) 12.624 19.415 ( -4.159 11.919 0.000) 12.624 19.415 ( 4.159 11.919 0.000) 12.624 20.738 ( -11.219 -13.044 0.000) 17.205 20.738 ( 11.219 -13.044 0.000) 17.205 20.738 ( -11.219 13.044 0.000) 17.205 20.738 ( 11.219 13.044 0.000) 17.205 22.409 ( -4.927 -4.738 0.000) 6.836 22.409 ( 4.927 -4.738 0.000) 6.836 22.409 ( -4.927 4.738 0.000) 6.836 22.409 ( 4.927 4.738 0.000) 6.836 23.202 ( -13.720 -8.311 0.000) 16.041 23.202 ( 13.720 -8.311 0.000) 16.041 23.202 ( -13.720 8.311 0.000) 16.041 23.202 ( 13.720 8.311 0.000) 16.041 ======================= Grid point 45 (16/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 0.000 30.519) 30.519 0.703 ( 0.000 0.000 32.865) 32.865 1.243 ( 0.000 0.000 57.587) 57.587 2.219 ( 0.000 0.000 4.714) 4.714 2.492 ( 0.000 0.000 6.684) 6.684 2.561 ( 0.000 0.000 -2.742) 2.742 3.209 ( 0.000 0.000 -4.883) 4.883 3.326 ( 0.000 0.000 -5.239) 5.239 3.459 ( 0.000 0.000 0.550) 0.550 3.647 ( 0.000 0.000 -2.366) 2.366 3.683 ( 0.000 0.000 -5.879) 5.879 3.859 ( 0.000 0.000 -0.128) 0.128 4.276 ( 0.000 0.000 -7.436) 7.436 4.416 ( 0.000 0.000 -6.830) 6.830 4.440 ( 0.000 0.000 -4.830) 4.830 4.468 ( 0.000 0.000 -3.599) 3.599 4.633 ( 0.000 0.000 -0.886) 0.886 4.675 ( 0.000 0.000 3.618) 3.618 4.955 ( 0.000 0.000 5.965) 5.965 4.977 ( 0.000 0.000 0.569) 0.569 5.264 ( 0.000 0.000 11.916) 11.916 5.335 ( 0.000 0.000 -12.254) 12.254 5.345 ( 0.000 0.000 4.254) 4.254 5.469 ( 0.000 0.000 -8.581) 8.581 5.633 ( 0.000 0.000 -8.132) 8.132 5.800 ( 0.000 0.000 -1.655) 1.655 5.857 ( 0.000 0.000 -7.950) 7.950 5.877 ( 0.000 0.000 1.144) 1.144 5.961 ( 0.000 0.000 8.912) 8.912 5.971 ( 0.000 0.000 7.778) 7.778 6.229 ( 0.000 0.000 5.605) 5.605 6.876 ( 0.000 0.000 -5.019) 5.019 7.099 ( 0.000 0.000 -5.480) 5.480 7.294 ( 0.000 0.000 -4.192) 4.192 7.352 ( 0.000 0.000 -1.795) 1.795 7.430 ( 0.000 0.000 -7.092) 7.092 7.459 ( 0.000 0.000 10.744) 10.744 7.468 ( 0.000 0.000 -1.158) 1.158 7.654 ( 0.000 0.000 0.002) 0.002 7.916 ( 0.000 0.000 -2.710) 2.710 8.177 ( 0.000 0.000 5.122) 5.122 8.178 ( 0.000 0.000 -6.290) 6.290 8.539 ( 0.000 0.000 4.922) 4.922 8.580 ( 0.000 0.000 2.851) 2.851 8.610 ( 0.000 0.000 -5.231) 5.231 8.953 ( 0.000 0.000 0.984) 0.984 9.017 ( 0.000 0.000 -3.404) 3.404 9.102 ( 0.000 0.000 1.395) 1.395 9.136 ( 0.000 0.000 -2.521) 2.521 9.593 ( 0.000 0.000 -5.199) 5.199 10.601 ( 0.000 0.000 -4.240) 4.240 10.701 ( 0.000 0.000 -1.578) 1.578 10.804 ( 0.000 0.000 0.139) 0.139 10.948 ( 0.000 0.000 6.738) 6.738 11.018 ( 0.000 0.000 -4.866) 4.866 11.305 ( 0.000 0.000 3.267) 3.267 11.745 ( 0.000 0.000 0.235) 0.235 11.799 ( 0.000 0.000 -8.620) 8.620 11.917 ( 0.000 0.000 2.219) 2.219 11.989 ( 0.000 0.000 -0.415) 0.415 12.186 ( 0.000 0.000 -15.263) 15.263 12.312 ( 0.000 0.000 -0.880) 0.880 12.369 ( 0.000 0.000 10.721) 10.721 13.266 ( 0.000 0.000 5.268) 5.268 13.573 ( 0.000 0.000 8.436) 8.436 14.848 ( 0.000 0.000 -1.079) 1.079 15.656 ( 0.000 0.000 -0.653) 0.653 15.796 ( 0.000 0.000 -2.262) 2.262 18.544 ( 0.000 0.000 -0.022) 0.022 18.553 ( 0.000 0.000 -0.048) 0.048 18.567 ( 0.000 0.000 0.055) 0.055 18.576 ( 0.000 0.000 -0.092) 0.092 20.289 ( 0.000 0.000 0.607) 0.607 20.419 ( 0.000 0.000 0.066) 0.066 21.055 ( 0.000 0.000 -3.161) 3.161 21.265 ( 0.000 0.000 -1.669) 1.669 21.919 ( 0.000 0.000 0.504) 0.504 22.108 ( 0.000 0.000 -1.561) 1.561 22.568 ( 0.000 0.000 -2.902) 2.902 22.733 ( 0.000 0.000 -1.868) 1.868 22.925 ( 0.000 0.000 8.364) 8.364 23.183 ( 0.000 0.000 7.231) 7.231 23.675 ( 0.000 0.000 -0.325) 0.325 24.659 ( 0.000 0.000 -7.419) 7.419 ======================= Grid point 46 (17/75) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 23.033 0.000 19.691) 30.302 1.098 ( 24.770 0.000 24.324) 34.716 1.793 ( 39.139 0.000 32.648) 50.968 1.970 ( -18.248 0.000 6.211) 19.276 2.248 ( -14.240 0.000 12.341) 18.843 2.705 ( 8.981 0.000 -3.268) 9.557 3.081 ( -7.904 0.000 -4.929) 9.315 3.435 ( 6.254 0.000 -5.317) 8.209 3.612 ( 3.987 0.000 -4.485) 6.001 3.638 ( -1.518 0.000 -4.000) 4.278 3.751 ( 5.682 0.000 -6.429) 8.580 3.842 ( -1.731 0.000 -3.687) 4.074 4.010 ( -19.601 0.000 11.888) 22.924 4.198 ( -1.975 0.000 -1.387) 2.413 4.426 ( -7.409 0.000 -0.984) 7.474 4.508 ( -12.041 0.000 -3.737) 12.607 4.791 ( 10.192 0.000 -4.851) 11.287 4.814 ( 13.889 0.000 -1.560) 13.976 4.923 ( 2.810 0.000 -8.294) 8.757 5.067 ( 7.458 0.000 2.543) 7.880 5.151 ( -7.924 0.000 -1.727) 8.110 5.280 ( -6.963 0.000 5.311) 8.757 5.313 ( -2.222 0.000 -9.794) 10.043 5.483 ( 0.069 0.000 2.464) 2.465 5.495 ( -11.314 0.000 -6.874) 13.238 5.586 ( -3.577 0.000 -3.110) 4.740 5.791 ( -0.991 0.000 -1.357) 1.680 5.831 ( -2.284 0.000 0.808) 2.423 6.023 ( 3.899 0.000 7.068) 8.072 6.190 ( -3.121 0.000 6.370) 7.094 6.367 ( 14.255 0.000 -0.900) 14.283 6.716 ( -9.218 0.000 -3.395) 9.823 7.164 ( 5.201 0.000 -6.030) 7.963 7.256 ( -2.950 0.000 8.226) 8.739 7.343 ( 2.019 0.000 -1.011) 2.258 7.383 ( 3.045 0.000 -1.078) 3.230 7.384 ( -3.213 0.000 -5.794) 6.625 7.563 ( 8.051 0.000 8.803) 11.930 7.620 ( -3.485 0.000 0.450) 3.514 8.035 ( 4.088 0.000 -5.612) 6.943 8.035 ( -10.496 0.000 6.062) 12.121 8.093 ( -3.177 0.000 -4.319) 5.362 8.451 ( 0.102 0.000 6.014) 6.015 8.541 ( -3.609 0.000 2.906) 4.633 8.679 ( 6.766 0.000 2.376) 7.171 8.918 ( -3.119 0.000 1.045) 3.290 9.047 ( 11.610 0.000 -3.081) 12.012 9.199 ( 5.430 0.000 -2.842) 6.129 9.518 ( -6.271 0.000 -4.775) 7.882 9.571 ( 0.134 0.000 -16.928) 16.928 10.657 ( 4.747 0.000 -4.169) 6.318 10.785 ( 1.874 0.000 -2.812) 3.379 10.836 ( 0.097 0.000 -1.243) 1.247 10.934 ( -6.197 0.000 -4.074) 7.416 11.303 ( 22.599 0.000 -8.132) 24.018 11.382 ( 5.609 0.000 2.278) 6.054 11.653 ( -6.034 0.000 1.136) 6.140 11.875 ( -8.794 0.000 2.140) 9.050 11.926 ( 9.668 0.000 -17.461) 19.959 12.017 ( 6.619 0.000 1.080) 6.706 12.176 ( -1.580 0.000 -17.563) 17.634 12.271 ( -3.617 0.000 -0.626) 3.671 12.471 ( 10.805 0.000 7.382) 13.086 13.132 ( -11.134 0.000 1.702) 11.263 13.639 ( 5.130 0.000 12.753) 13.746 14.204 ( -29.158 0.000 28.974) 41.106 15.733 ( 2.444 0.000 -4.054) 4.734 15.795 ( -0.509 0.000 -2.226) 2.283 18.548 ( 0.303 0.000 -0.096) 0.318 18.555 ( 0.153 0.000 -0.041) 0.158 18.565 ( -0.147 0.000 0.037) 0.152 18.573 ( -0.300 0.000 -0.007) 0.300 20.300 ( 1.819 0.000 0.262) 1.838 20.426 ( -1.941 0.000 2.106) 2.864 21.052 ( 4.821 0.000 -4.014) 6.273 21.387 ( -4.004 0.000 -7.388) 8.403 22.010 ( 9.389 0.000 -2.206) 9.645 22.302 ( 8.566 0.000 -5.595) 10.232 22.481 ( -5.721 0.000 -5.101) 7.664 22.654 ( -6.042 0.000 -2.994) 6.743 22.935 ( 3.968 0.000 8.111) 9.029 23.117 ( -2.822 0.000 6.246) 6.854 24.043 ( 17.975 0.000 -9.720) 20.435 24.545 ( -8.276 0.000 -2.736) 8.717 ======================= Grid point 47 (18/75) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -24.084 0.000 10.834) 26.408 1.497 ( 24.084 0.000 10.834) 26.408 1.656 ( -25.093 0.000 15.903) 29.708 1.656 ( 25.093 0.000 15.903) 29.708 2.899 ( -8.600 0.000 -4.406) 9.663 2.899 ( 8.600 0.000 -4.406) 9.663 2.944 ( -47.591 0.000 15.753) 50.130 2.944 ( 47.591 0.000 15.753) 50.130 3.563 ( -5.064 0.000 -5.513) 7.486 3.563 ( 5.064 0.000 -5.513) 7.486 3.847 ( -3.010 0.000 -0.162) 3.015 3.847 ( 3.010 0.000 -0.162) 3.015 4.125 ( -18.654 0.000 -7.349) 20.049 4.125 ( 18.654 0.000 -7.349) 20.049 4.254 ( -6.488 0.000 1.466) 6.652 4.254 ( 6.488 0.000 1.466) 6.652 4.975 ( -6.167 0.000 -1.212) 6.285 4.975 ( 6.167 0.000 -1.212) 6.285 5.094 ( -8.319 0.000 -2.116) 8.584 5.094 ( 8.319 0.000 -2.116) 8.584 5.145 ( -11.647 0.000 -6.789) 13.481 5.145 ( 11.647 0.000 -6.789) 13.481 5.249 ( -3.837 0.000 -1.637) 4.172 5.249 ( 3.837 0.000 -1.637) 4.172 5.529 ( -3.592 0.000 -1.493) 3.890 5.529 ( 3.592 0.000 -1.493) 3.890 5.790 ( -1.177 0.000 -1.452) 1.869 5.790 ( 1.177 0.000 -1.452) 1.869 6.110 ( -3.935 0.000 7.048) 8.072 6.110 ( 3.935 0.000 7.048) 8.072 6.558 ( -5.888 0.000 -2.742) 6.495 6.558 ( 5.888 0.000 -2.742) 6.495 7.288 ( -5.401 0.000 -6.413) 8.385 7.288 ( 5.401 0.000 -6.413) 8.385 7.303 ( -4.086 0.000 3.634) 5.468 7.303 ( 4.086 0.000 3.634) 5.468 7.507 ( -6.371 0.000 -0.513) 6.392 7.507 ( 6.371 0.000 -0.513) 6.392 7.785 ( -11.498 0.000 7.804) 13.896 7.785 ( 11.498 0.000 7.804) 13.896 8.071 ( -0.815 0.000 -5.884) 5.940 8.071 ( 0.815 0.000 -5.884) 5.940 8.483 ( -2.075 0.000 5.720) 6.085 8.483 ( 2.075 0.000 5.720) 6.085 8.820 ( -5.671 0.000 1.595) 5.891 8.820 ( 5.671 0.000 1.595) 5.891 9.353 ( -8.006 0.000 -3.804) 8.864 9.353 ( 8.006 0.000 -3.804) 8.864 9.353 ( -14.696 0.000 -7.903) 16.686 9.353 ( 14.696 0.000 -7.903) 16.686 10.787 ( -6.724 0.000 -3.969) 7.809 10.787 ( 6.724 0.000 -3.969) 7.809 10.818 ( -1.298 0.000 -1.303) 1.839 10.818 ( 1.298 0.000 -1.303) 1.839 11.516 ( -6.308 0.000 1.665) 6.524 11.516 ( 6.308 0.000 1.665) 6.524 11.645 ( -11.662 0.000 0.825) 11.691 11.645 ( 11.662 0.000 0.825) 11.691 12.101 ( -5.375 0.000 -18.799) 19.553 12.101 ( 5.375 0.000 -18.799) 19.553 12.161 ( -6.120 0.000 0.068) 6.121 12.161 ( 6.120 0.000 0.068) 6.121 12.812 ( -17.164 0.000 -0.460) 17.170 12.812 ( 17.164 0.000 -0.460) 17.170 13.801 ( -10.691 0.000 21.312) 23.843 13.801 ( 10.691 0.000 21.312) 23.843 15.773 ( -1.433 0.000 -2.857) 3.196 15.773 ( 1.433 0.000 -2.857) 3.196 18.555 ( -0.249 0.000 -0.187) 0.311 18.555 ( 0.249 0.000 -0.187) 0.311 18.565 ( -0.255 0.000 0.133) 0.287 18.565 ( 0.255 0.000 0.133) 0.287 20.360 ( -3.321 0.000 1.323) 3.575 20.360 ( 3.321 0.000 1.323) 3.575 21.215 ( -8.958 0.000 -4.335) 9.952 21.215 ( 8.958 0.000 -4.335) 9.952 22.228 ( -9.628 0.000 -0.628) 9.649 22.228 ( 9.628 0.000 -0.628) 9.649 22.527 ( -5.799 0.000 -8.117) 9.976 22.527 ( 5.799 0.000 -8.117) 9.976 23.040 ( -4.485 0.000 6.677) 8.043 23.040 ( 4.485 0.000 6.677) 8.043 24.340 ( -10.554 0.000 -4.581) 11.505 24.340 ( 10.554 0.000 -4.581) 11.505 ======================= Grid point 50 (19/75) ======================= q-point: ( 0.00 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.000 19.956 24.321) 31.460 0.941 ( 0.000 21.201 23.238) 31.456 1.627 ( 0.000 35.204 39.975) 53.267 2.460 ( 0.000 13.564 2.427) 13.780 2.535 ( 0.000 14.029 7.316) 15.822 2.629 ( 0.000 6.637 -0.988) 6.711 3.200 ( 0.000 -6.946 2.069) 7.248 3.324 ( 0.000 10.138 -4.632) 11.146 3.597 ( 0.000 -7.876 -5.931) 9.860 3.641 ( 0.000 -0.730 -0.477) 0.872 3.677 ( 0.000 13.065 -4.298) 13.754 3.776 ( 0.000 -6.281 -0.725) 6.323 4.186 ( 0.000 -13.217 -0.073) 13.217 4.289 ( 0.000 1.857 -5.583) 5.884 4.438 ( 0.000 2.161 -11.326) 11.531 4.601 ( 0.000 -2.564 -2.240) 3.404 4.681 ( 0.000 4.648 -4.013) 6.141 4.772 ( 0.000 8.653 2.763) 9.083 4.917 ( 0.000 -4.340 -1.341) 4.543 5.006 ( 0.000 0.829 -4.754) 4.826 5.225 ( 0.000 -3.135 10.198) 10.669 5.236 ( 0.000 -1.286 -11.998) 12.067 5.474 ( 0.000 3.294 -1.978) 3.843 5.586 ( 0.000 12.068 -2.706) 12.367 5.599 ( 0.000 -6.206 -6.362) 8.888 5.727 ( 0.000 -7.069 -5.533) 8.977 5.809 ( 0.000 1.088 0.388) 1.155 5.936 ( 0.000 6.274 6.368) 8.940 5.965 ( 0.000 2.834 7.061) 7.609 6.138 ( 0.000 12.766 4.961) 13.696 6.384 ( 0.000 11.312 -0.740) 11.336 6.826 ( 0.000 -1.474 -2.506) 2.908 7.139 ( 0.000 -14.086 9.787) 17.152 7.227 ( 0.000 -7.156 -4.366) 8.382 7.267 ( 0.000 12.192 -7.117) 14.118 7.289 ( 0.000 -3.185 -2.447) 4.016 7.472 ( 0.000 0.660 -6.206) 6.241 7.653 ( 0.000 0.643 2.318) 2.406 7.693 ( 0.000 8.998 4.792) 10.194 7.859 ( 0.000 -5.348 -3.842) 6.585 8.071 ( 0.000 -9.075 -3.108) 9.592 8.210 ( 0.000 3.063 4.349) 5.319 8.327 ( 0.000 -8.337 8.572) 11.958 8.530 ( 0.000 -7.288 -4.491) 8.561 8.692 ( 0.000 2.008 0.045) 2.008 8.762 ( 0.000 -10.179 -0.795) 10.210 8.950 ( 0.000 -1.581 0.117) 1.586 9.061 ( 0.000 -4.278 1.001) 4.393 9.529 ( 0.000 14.132 -12.963) 19.177 9.560 ( 0.000 -2.272 -3.851) 4.471 10.661 ( 0.000 4.854 -4.907) 6.902 10.678 ( 0.000 -3.033 -1.228) 3.272 10.825 ( 0.000 2.940 -0.556) 2.992 10.883 ( 0.000 -3.270 -1.408) 3.560 11.096 ( 0.000 5.068 3.145) 5.965 11.323 ( 0.000 -10.533 0.430) 10.542 11.769 ( 0.000 2.456 -0.083) 2.457 11.796 ( 0.000 6.649 -8.367) 10.687 11.916 ( 0.000 1.602 -4.901) 5.157 12.130 ( 0.000 -4.391 -12.209) 12.974 12.344 ( 0.000 2.094 3.650) 4.208 12.371 ( 0.000 4.705 -3.967) 6.154 12.458 ( 0.000 27.848 -10.758) 29.854 13.211 ( 0.000 -5.440 6.197) 8.246 13.617 ( 0.000 4.475 7.997) 9.164 14.803 ( 0.000 -4.548 -0.984) 4.653 14.894 ( 0.000 -38.784 35.623) 52.661 15.662 ( 0.000 -12.719 -1.283) 12.784 18.650 ( 0.000 8.291 0.014) 8.291 18.657 ( 0.000 8.132 -0.277) 8.137 18.696 ( 0.000 14.216 -0.760) 14.236 19.625 ( 0.000 55.998 -52.652) 76.864 20.260 ( 0.000 -1.885 -0.304) 1.909 20.400 ( 0.000 -1.867 -0.053) 1.868 21.067 ( 0.000 1.123 -3.570) 3.742 21.238 ( 0.000 -2.606 -2.648) 3.715 21.923 ( 0.000 0.409 0.501) 0.646 22.104 ( 0.000 -0.483 -1.484) 1.560 22.564 ( 0.000 -0.321 -2.460) 2.481 22.725 ( 0.000 -0.830 -1.873) 2.049 22.921 ( 0.000 -0.387 8.641) 8.650 23.196 ( 0.000 1.546 6.487) 6.669 23.395 ( 0.000 -22.061 20.386) 30.038 24.365 ( 0.000 -18.150 2.857) 18.374 ======================= Grid point 51 (20/75) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 21.221 16.401 17.798) 32.188 1.239 ( 20.572 14.121 21.550) 32.970 2.033 ( 21.701 21.252 21.377) 37.142 2.175 ( -19.114 17.254 5.879) 26.412 2.308 ( -4.386 8.950 14.630) 17.703 2.825 ( 9.485 12.093 -1.710) 15.464 3.167 ( -5.464 6.236 -3.037) 8.830 3.424 ( 8.569 0.510 -2.410) 8.916 3.594 ( -6.752 -3.316 -4.682) 8.860 3.670 ( 4.614 -6.258 -3.627) 8.579 3.732 ( 2.570 8.538 -4.960) 10.203 3.747 ( 1.078 -9.111 -1.300) 9.266 4.038 ( -18.220 4.283 2.398) 18.870 4.236 ( -0.503 2.197 0.997) 2.465 4.381 ( -4.624 -6.325 -1.836) 8.048 4.595 ( -8.076 7.534 1.596) 11.159 4.672 ( 3.267 -3.273 -8.193) 9.408 4.760 ( 2.891 -4.230 -1.445) 5.323 4.972 ( 4.686 -3.210 -2.343) 6.144 5.043 ( 1.954 -1.606 -4.557) 5.212 5.181 ( -3.075 0.060 -1.943) 3.638 5.238 ( -2.601 -2.225 -6.672) 7.498 5.357 ( -5.913 3.665 -3.608) 7.837 5.445 ( -0.575 -0.020 -1.176) 1.309 5.586 ( -2.849 8.996 -0.684) 9.461 5.639 ( -4.026 2.540 -4.602) 6.620 5.832 ( 0.642 3.075 -0.466) 3.176 5.889 ( -2.129 5.844 2.685) 6.775 6.130 ( 3.505 8.755 5.454) 10.894 6.202 ( 2.132 3.602 6.692) 7.893 6.450 ( 7.183 7.325 -1.905) 10.434 6.738 ( -6.831 2.399 -1.943) 7.496 7.115 ( 0.285 -8.846 3.938) 9.688 7.235 ( 2.703 0.409 -3.092) 4.127 7.265 ( -1.790 -4.339 -3.355) 5.769 7.329 ( 3.275 -0.818 -1.598) 3.735 7.453 ( -1.365 0.655 -4.683) 4.922 7.596 ( -3.047 -0.502 2.218) 3.802 7.655 ( 3.344 6.067 8.840) 11.231 7.937 ( -1.513 -5.221 -2.454) 5.965 8.029 ( -1.764 -4.726 -4.512) 6.768 8.113 ( -4.648 1.443 2.367) 5.412 8.402 ( 3.482 -3.193 6.351) 7.916 8.477 ( -1.554 -4.761 1.577) 5.251 8.720 ( 2.961 1.682 1.180) 3.604 8.845 ( 1.516 -6.934 -0.815) 7.144 8.999 ( 6.603 -5.237 -2.726) 8.857 9.108 ( 3.862 -8.392 -2.684) 9.620 9.505 ( -4.233 -0.271 -3.498) 5.498 9.596 ( -2.526 3.056 -11.084) 11.772 10.720 ( 4.946 5.127 -4.905) 8.649 10.800 ( 3.297 0.601 -4.236) 5.402 10.835 ( 0.288 1.430 -1.556) 2.133 10.960 ( 2.301 -5.667 -6.966) 9.270 11.066 ( 4.625 -2.860 5.665) 7.853 11.341 ( -0.308 -13.643 2.731) 13.917 11.744 ( 1.269 8.932 -0.933) 9.070 11.910 ( 5.684 1.127 -9.092) 10.782 11.930 ( 0.420 2.922 -3.656) 4.700 12.128 ( -0.323 -2.719 -10.669) 11.015 12.277 ( -6.101 11.185 -1.776) 12.863 12.389 ( -4.405 11.312 -3.550) 12.648 12.469 ( 10.851 3.467 -3.863) 12.028 13.089 ( -10.436 -4.436 2.563) 11.626 13.681 ( 5.187 4.565 11.498) 13.415 14.175 ( -23.047 -1.730 26.441) 35.118 15.374 ( 14.292 -25.064 2.813) 28.989 15.641 ( -1.931 -13.901 -1.186) 14.085 18.643 ( -0.278 8.140 -0.007) 8.144 18.652 ( -0.414 8.058 -0.205) 8.071 18.733 ( 3.160 16.599 -1.144) 16.936 19.154 ( -22.143 42.430 -14.988) 50.152 20.283 ( 2.115 -1.245 -0.319) 2.475 20.411 ( -1.887 -1.255 1.948) 2.988 21.023 ( 4.163 -2.995 -3.458) 6.185 21.358 ( -4.316 -2.968 -7.449) 9.106 22.022 ( 9.335 1.175 -2.297) 9.685 22.294 ( 9.027 -0.746 -5.957) 10.841 22.478 ( -5.907 -0.241 -4.234) 7.271 22.642 ( -5.950 -1.196 -2.645) 6.621 22.939 ( 4.326 0.401 8.399) 9.456 23.125 ( -2.628 0.941 5.650) 6.302 23.827 ( 21.734 -19.961 1.572) 29.551 24.318 ( -4.342 -16.786 1.663) 17.418 ======================= Grid point 52 (21/75) ======================= q-point: (-0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -15.323 12.837 12.002) 23.315 1.672 ( 15.323 12.837 12.002) 23.315 1.743 ( -13.841 11.090 13.943) 22.560 1.743 ( 13.841 11.090 13.943) 22.560 2.988 ( -17.959 8.968 -0.061) 20.074 2.988 ( 17.959 8.968 -0.061) 20.074 3.060 ( -27.570 10.924 7.147) 30.504 3.060 ( 27.570 10.924 7.147) 30.504 3.623 ( -7.472 1.992 -1.995) 7.987 3.623 ( 7.472 1.992 -1.995) 7.987 3.780 ( -2.281 -1.931 -2.188) 3.704 3.780 ( 2.281 -1.931 -2.188) 3.704 3.987 ( -14.102 -7.863 -2.632) 16.359 3.987 ( 14.102 -7.863 -2.632) 16.359 4.417 ( -6.555 8.759 -0.021) 10.940 4.417 ( 6.555 8.759 -0.021) 10.940 4.844 ( -2.479 -8.804 -1.476) 9.265 4.844 ( 2.479 -8.804 -1.476) 9.265 4.974 ( -6.232 -5.523 -6.183) 10.371 4.974 ( 6.232 -5.523 -6.183) 10.371 5.159 ( -2.425 -3.203 -2.424) 4.692 5.159 ( 2.425 -3.203 -2.424) 4.692 5.427 ( -7.015 12.343 -3.629) 14.654 5.427 ( 7.015 12.343 -3.629) 14.654 5.552 ( -3.611 3.058 -3.797) 6.067 5.552 ( 3.611 3.058 -3.797) 6.067 5.850 ( -1.203 5.003 0.254) 5.152 5.850 ( 1.203 5.003 0.254) 5.152 6.183 ( -1.958 7.176 6.600) 9.944 6.183 ( 1.958 7.176 6.600) 9.944 6.596 ( -5.820 4.058 -1.901) 7.345 6.596 ( 5.820 4.058 -1.901) 7.345 7.188 ( -4.728 -6.572 -0.422) 8.107 7.188 ( 4.728 -6.572 -0.422) 8.107 7.324 ( -4.041 -1.307 -2.799) 5.087 7.324 ( 4.041 -1.307 -2.799) 5.087 7.495 ( -5.145 -1.444 0.025) 5.344 7.495 ( 5.145 -1.444 0.025) 5.344 7.801 ( -7.952 1.404 6.258) 10.216 7.801 ( 7.952 1.404 6.258) 10.216 8.044 ( -2.319 -2.489 -5.056) 6.094 8.044 ( 2.319 -2.489 -5.056) 6.094 8.454 ( -1.419 -2.235 5.675) 6.262 8.454 ( 1.419 -2.235 5.675) 6.262 8.803 ( -3.767 -1.933 0.909) 4.330 8.803 ( 3.767 -1.933 0.909) 4.330 9.158 ( -2.677 -12.969 -5.843) 14.474 9.158 ( 2.677 -12.969 -5.843) 14.474 9.463 ( -3.784 5.219 -4.499) 7.861 9.463 ( 3.784 5.219 -4.499) 7.861 10.825 ( -1.258 2.792 -3.285) 4.491 10.825 ( 1.258 2.792 -3.285) 4.491 10.861 ( -5.682 3.487 -4.044) 7.797 10.861 ( 5.682 3.487 -4.044) 7.797 11.262 ( -7.011 -15.377 2.443) 17.076 11.262 ( 7.011 -15.377 2.443) 17.076 11.837 ( -6.054 9.702 0.633) 11.453 11.837 ( 6.054 9.702 0.633) 11.453 12.050 ( -5.530 -1.136 -9.713) 11.234 12.050 ( 5.530 -1.136 -9.713) 11.234 12.278 ( -4.746 7.006 -4.472) 9.571 12.278 ( 4.746 7.006 -4.472) 9.571 12.789 ( -15.863 -2.462 -1.311) 16.107 12.789 ( 15.863 -2.462 -1.311) 16.107 13.838 ( -9.776 4.263 18.582) 21.425 13.838 ( 9.776 4.263 18.582) 21.425 15.568 ( -5.162 -17.712 -0.706) 18.462 15.568 ( 5.162 -17.712 -0.706) 18.462 18.643 ( -0.292 7.973 -0.072) 7.979 18.643 ( 0.292 7.973 -0.072) 7.979 18.846 ( -7.994 24.878 -3.228) 26.330 18.846 ( 7.994 24.878 -3.228) 26.330 20.345 ( -3.327 -1.230 1.180) 3.739 20.345 ( 3.327 -1.230 1.180) 3.739 21.182 ( -9.036 -3.368 -4.341) 10.575 21.182 ( 9.036 -3.368 -4.341) 10.575 22.236 ( -9.381 0.809 -0.674) 9.440 22.236 ( 9.381 0.809 -0.674) 9.440 22.517 ( -5.807 -1.080 -7.835) 9.812 22.517 ( 5.807 -1.080 -7.835) 9.812 23.049 ( -4.603 0.968 6.571) 8.081 23.049 ( 4.603 0.968 6.571) 8.081 24.165 ( -10.135 -16.095 -1.166) 19.056 24.165 ( 10.135 -16.095 -1.166) 19.056 ======================= Grid point 55 (22/75) ======================= q-point: ( 0.00 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 0.000 25.772 16.003) 30.337 1.422 ( 0.000 26.637 12.975) 29.629 2.352 ( 0.000 30.894 18.669) 36.096 2.641 ( 0.000 15.032 7.130) 16.637 2.797 ( 0.000 9.517 2.690) 9.890 3.021 ( 0.000 24.573 3.079) 24.765 3.075 ( 0.000 -6.300 5.437) 8.322 3.383 ( 0.000 -8.004 -1.586) 8.160 3.456 ( 0.000 -14.977 5.614) 15.995 3.587 ( 0.000 11.719 -5.815) 13.083 3.705 ( 0.000 -0.589 -1.160) 1.301 3.946 ( 0.000 -10.689 5.796) 12.159 3.969 ( 0.000 13.107 -5.012) 14.033 4.361 ( 0.000 4.147 -4.740) 6.298 4.444 ( 0.000 -2.444 -13.685) 13.901 4.559 ( 0.000 -0.934 -6.572) 6.638 4.613 ( 0.000 -8.900 -4.478) 9.963 4.822 ( 0.000 -6.708 -7.044) 9.727 4.956 ( 0.000 6.485 2.151) 6.832 4.973 ( 0.000 -0.167 -1.950) 1.957 5.211 ( 0.000 4.637 5.683) 7.334 5.287 ( 0.000 2.024 -12.073) 12.241 5.453 ( 0.000 -6.856 -1.031) 6.933 5.555 ( 0.000 2.748 -2.892) 3.989 5.565 ( 0.000 -8.190 -4.951) 9.570 5.763 ( 0.000 7.279 -3.574) 8.109 5.905 ( 0.000 9.947 -0.715) 9.973 6.095 ( 0.000 10.551 7.051) 12.690 6.152 ( 0.000 14.107 7.908) 16.172 6.400 ( 0.000 13.513 2.052) 13.667 6.569 ( 0.000 6.829 -5.678) 8.882 6.856 ( 0.000 4.575 1.165) 4.721 6.924 ( 0.000 -8.039 5.133) 9.538 7.061 ( 0.000 -9.489 -4.968) 10.711 7.210 ( 0.000 -5.379 1.478) 5.579 7.421 ( 0.000 -5.086 -6.157) 7.986 7.518 ( 0.000 12.924 -5.472) 14.034 7.664 ( 0.000 -3.300 0.770) 3.389 7.753 ( 0.000 -2.163 -1.812) 2.822 7.819 ( 0.000 -4.329 2.864) 5.191 7.893 ( 0.000 -0.838 -1.932) 2.106 8.173 ( 0.000 -7.969 6.868) 10.520 8.276 ( 0.000 2.805 3.009) 4.114 8.366 ( 0.000 -8.363 -3.905) 9.230 8.567 ( 0.000 -8.967 -1.777) 9.142 8.718 ( 0.000 0.558 2.027) 2.102 8.829 ( 0.000 -11.974 -0.741) 11.997 8.950 ( 0.000 -6.127 0.550) 6.152 9.570 ( 0.000 4.527 -1.362) 4.728 9.726 ( 0.000 8.531 -8.298) 11.901 10.561 ( 0.000 -8.760 -1.741) 8.931 10.701 ( 0.000 -4.131 -6.732) 7.898 10.861 ( 0.000 0.779 -4.315) 4.384 10.923 ( 0.000 6.691 -1.330) 6.822 11.059 ( 0.000 -11.275 3.302) 11.748 11.185 ( 0.000 3.706 6.770) 7.717 11.833 ( 0.000 3.786 -1.301) 4.003 11.907 ( 0.000 2.586 -5.329) 5.923 11.962 ( 0.000 4.411 -1.673) 4.717 12.043 ( 0.000 -3.968 -9.501) 10.296 12.322 ( 0.000 -2.002 5.159) 5.534 12.464 ( 0.000 4.194 -6.314) 7.580 12.914 ( 0.000 14.393 -14.541) 20.460 13.075 ( 0.000 -7.672 9.016) 11.838 13.758 ( 0.000 10.538 4.978) 11.654 14.458 ( 0.000 -8.743 26.579) 27.980 14.678 ( 0.000 -8.076 -0.800) 8.115 15.356 ( 0.000 -17.492 0.372) 17.496 18.865 ( 0.000 13.087 0.167) 13.088 18.879 ( 0.000 14.159 -0.751) 14.179 19.019 ( 0.000 16.913 -1.619) 16.990 20.030 ( 0.000 -6.080 -9.565) 11.334 20.357 ( 0.000 -2.057 -0.539) 2.126 20.438 ( 0.000 15.490 -29.573) 33.384 21.095 ( 0.000 1.682 -4.902) 5.183 21.179 ( 0.000 -2.873 -6.800) 7.382 21.940 ( 0.000 1.406 0.029) 1.407 22.089 ( 0.000 -1.058 -1.356) 1.720 22.558 ( 0.000 -0.197 -1.246) 1.261 22.695 ( 0.000 -2.499 -0.662) 2.586 22.910 ( 0.000 -0.777 9.217) 9.250 23.048 ( 0.000 -11.920 25.558) 28.201 23.250 ( 0.000 4.160 4.767) 6.327 24.054 ( 0.000 -14.762 0.053) 14.762 ======================= Grid point 56 (23/75) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 15.702 21.252 14.068) 29.935 1.612 ( 14.781 22.630 14.423) 30.637 2.346 ( -12.515 12.003 8.075) 19.129 2.511 ( -20.137 15.204 6.161) 25.974 2.717 ( 18.796 26.205 14.573) 35.388 3.096 ( 4.977 10.058 0.382) 11.228 3.188 ( 5.012 -4.513 2.823) 7.311 3.427 ( 0.277 -7.711 -3.018) 8.285 3.490 ( -0.677 -5.664 0.804) 5.761 3.580 ( 3.196 2.711 1.566) 4.473 3.642 ( 1.716 4.925 -2.350) 5.720 3.937 ( -2.554 10.430 -5.141) 11.906 4.130 ( -9.038 2.652 -5.461) 10.888 4.174 ( 8.148 -5.616 3.663) 10.552 4.351 ( -12.648 2.500 -5.647) 14.076 4.553 ( -0.655 -1.859 -2.472) 3.162 4.630 ( 2.149 -6.386 -4.702) 8.216 4.813 ( -2.945 -6.776 -0.291) 7.393 4.909 ( -2.857 5.539 -5.332) 8.201 5.030 ( 1.539 0.019 -4.114) 4.392 5.149 ( -4.202 4.737 1.667) 6.548 5.167 ( -6.892 -3.156 -3.650) 8.413 5.449 ( 3.192 -1.619 -4.992) 6.142 5.545 ( 2.007 6.701 -8.903) 11.322 5.588 ( 2.068 -0.000 -0.656) 2.169 5.803 ( -1.216 9.103 -2.512) 9.521 5.907 ( 0.756 5.390 -0.448) 5.462 6.018 ( -3.514 6.678 2.265) 7.879 6.298 ( 6.092 10.956 6.764) 14.244 6.394 ( -0.717 12.139 2.181) 12.354 6.610 ( 4.110 8.726 -2.849) 10.057 6.818 ( -3.528 5.891 1.745) 7.085 6.938 ( 2.725 -8.536 1.909) 9.161 7.109 ( 2.551 -7.656 -4.304) 9.145 7.221 ( 0.952 -4.831 1.104) 5.047 7.352 ( -6.096 1.260 -5.933) 8.600 7.414 ( -3.019 -3.881 -1.502) 5.142 7.572 ( -7.961 -2.977 1.959) 8.722 7.780 ( 5.056 6.147 5.304) 9.565 7.871 ( -1.807 -0.820 -2.896) 3.510 7.903 ( 2.053 -7.271 -5.829) 9.542 8.084 ( -4.621 -4.047 5.988) 8.578 8.373 ( 4.590 -1.007 2.149) 5.167 8.399 ( 3.077 -1.643 2.036) 4.040 8.668 ( 5.934 -9.550 -2.517) 11.522 8.726 ( 1.219 -2.160 1.121) 2.721 8.820 ( -0.434 -13.457 -1.570) 13.555 8.919 ( -2.032 -9.465 -1.197) 9.754 9.557 ( -0.443 6.324 -1.786) 6.587 9.697 ( -3.737 7.327 -6.869) 10.716 10.680 ( 8.206 -12.949 -3.570) 15.741 10.745 ( 3.297 -6.461 -6.728) 9.894 10.871 ( 0.894 1.342 -4.415) 4.700 10.919 ( -0.486 6.216 -2.231) 6.622 11.045 ( -0.552 -6.830 2.605) 7.330 11.160 ( -2.554 1.352 5.472) 6.188 11.891 ( 4.815 6.085 0.553) 7.779 11.957 ( 2.425 1.716 -5.732) 6.456 11.970 ( 2.255 3.414 -5.373) 6.754 12.093 ( 3.729 -0.696 -4.641) 5.994 12.391 ( 5.862 -3.171 7.142) 9.769 12.400 ( -5.054 4.179 -3.570) 7.467 12.722 ( -12.690 9.278 -10.866) 19.109 12.974 ( -9.424 -6.459 4.164) 12.160 13.830 ( 5.725 10.929 7.062) 14.216 14.194 ( -12.274 4.552 17.687) 22.004 14.962 ( 13.805 -17.519 3.091) 22.518 15.318 ( -3.507 -18.031 0.518) 18.376 18.856 ( -0.423 13.094 0.040) 13.101 18.871 ( -0.658 13.896 -0.584) 13.924 19.096 ( 6.721 18.041 -2.371) 19.398 19.740 ( -22.095 13.088 -13.262) 28.903 20.297 ( -0.277 3.288 -4.116) 5.275 20.414 ( -3.350 4.363 -1.313) 5.655 20.935 ( 2.003 -5.857 -1.923) 6.481 21.273 ( -5.574 -5.678 -7.562) 10.977 22.055 ( 9.226 2.218 -2.566) 9.829 22.271 ( 10.032 -1.721 -6.493) 12.073 22.475 ( -6.265 0.015 -2.103) 6.609 22.608 ( -5.556 -2.312 -1.522) 6.207 22.951 ( 5.516 0.847 9.014) 10.602 23.154 ( -0.485 1.606 4.814) 5.098 23.447 ( 18.561 -15.353 13.076) 27.408 23.999 ( -5.206 -15.868 0.667) 16.714 ======================= Grid point 57 (24/75) ======================= q-point: (-0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -10.245 15.442 12.643) 22.433 1.927 ( 10.245 15.442 12.643) 22.433 2.053 ( -11.969 17.396 10.361) 23.521 2.053 ( 11.969 17.396 10.361) 23.521 3.144 ( -8.561 3.422 3.410) 9.830 3.144 ( 8.561 3.422 3.410) 9.830 3.247 ( -6.440 -0.423 -2.623) 6.966 3.247 ( 6.440 -0.423 -2.623) 6.966 3.603 ( -4.424 5.452 1.575) 7.195 3.603 ( 4.424 5.452 1.575) 7.195 3.825 ( -12.883 2.640 -6.128) 14.508 3.825 ( 12.883 2.640 -6.128) 14.508 3.978 ( -11.486 9.078 2.298) 14.820 3.978 ( 11.486 9.078 2.298) 14.820 4.454 ( -10.345 -3.610 1.964) 11.132 4.454 ( 10.345 -3.610 1.964) 11.132 4.717 ( -4.699 -5.861 -1.813) 7.728 4.717 ( 4.699 -5.861 -1.813) 7.728 4.932 ( -5.131 -1.261 -6.515) 8.388 4.932 ( 5.131 -1.261 -6.515) 8.388 5.113 ( -0.468 3.301 -2.895) 4.416 5.113 ( 0.468 3.301 -2.895) 4.416 5.541 ( -3.512 -0.582 -5.046) 6.176 5.541 ( 3.512 -0.582 -5.046) 6.176 5.701 ( -6.618 10.571 -3.515) 12.958 5.701 ( 6.618 10.571 -3.515) 12.958 5.947 ( -2.724 4.588 -0.353) 5.347 5.947 ( 2.724 4.588 -0.353) 5.347 6.369 ( -1.597 10.867 4.154) 11.743 6.369 ( 1.597 10.867 4.154) 11.743 6.717 ( -5.076 7.802 0.516) 9.322 6.717 ( 5.076 7.802 0.516) 9.322 7.059 ( -6.561 -6.016 -1.281) 8.993 7.059 ( 6.561 -6.016 -1.281) 8.993 7.263 ( -2.980 -3.893 -2.414) 5.465 7.263 ( 2.980 -3.893 -2.414) 5.465 7.429 ( -4.539 -5.493 0.756) 7.165 7.429 ( 4.539 -5.493 0.756) 7.165 7.827 ( -1.441 0.884 1.020) 1.975 7.827 ( 1.441 0.884 1.020) 1.975 7.990 ( -4.627 -2.680 -0.524) 5.372 7.990 ( 4.627 -2.680 -0.524) 5.372 8.433 ( -0.836 0.646 4.355) 4.481 8.433 ( 0.836 0.646 4.355) 4.481 8.739 ( -1.629 -5.199 -0.037) 5.448 8.739 ( 1.629 -5.199 -0.037) 5.448 8.862 ( -3.542 -16.341 -4.081) 17.211 8.862 ( 3.542 -16.341 -4.081) 17.211 9.592 ( -4.084 8.545 -3.631) 10.143 9.592 ( 4.084 8.545 -3.631) 10.143 10.792 ( -0.725 -13.131 -5.499) 14.254 10.792 ( 0.725 -13.131 -5.499) 14.254 10.897 ( -1.346 3.719 -4.027) 5.644 10.897 ( 1.346 3.719 -4.027) 5.644 11.079 ( -3.802 -0.899 2.994) 4.922 11.079 ( 3.802 -0.899 2.994) 4.922 11.964 ( -0.851 3.869 -2.365) 4.614 11.964 ( 0.851 3.869 -2.365) 4.614 12.098 ( -6.133 5.659 -4.234) 9.358 12.098 ( 6.133 5.659 -4.234) 9.358 12.370 ( -5.842 2.044 2.422) 6.647 12.370 ( 5.842 2.044 2.422) 6.647 12.715 ( -11.832 -5.023 -2.146) 13.032 12.715 ( 11.832 -5.023 -2.146) 13.032 13.981 ( -7.894 10.363 11.706) 17.514 13.981 ( 7.894 10.363 11.706) 17.514 15.197 ( -7.818 -19.034 1.200) 20.612 15.197 ( 7.818 -19.034 1.200) 20.612 18.857 ( -0.452 13.377 -0.243) 13.387 18.857 ( 0.452 13.377 -0.243) 13.387 19.321 ( -14.455 19.901 -5.578) 25.221 19.321 ( 14.455 19.901 -5.578) 25.221 20.336 ( -3.129 1.471 0.241) 3.466 20.336 ( 3.129 1.471 0.241) 3.466 21.083 ( -9.321 -6.835 -4.365) 12.355 21.083 ( 9.321 -6.835 -4.365) 12.355 22.261 ( -8.752 1.787 -0.963) 8.985 22.261 ( 8.752 1.787 -0.963) 8.985 22.485 ( -5.905 -2.226 -6.902) 9.352 22.485 ( 5.905 -2.226 -6.902) 9.352 23.082 ( -5.298 2.502 6.367) 8.652 23.082 ( 5.298 2.502 6.367) 8.652 23.810 ( -12.600 -18.376 3.868) 22.614 23.810 ( 12.600 -18.376 3.868) 22.614 ======================= Grid point 60 (25/75) ======================= q-point: ( 0.00 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 0.000 27.216 8.587) 28.539 1.938 ( 0.000 25.717 6.720) 26.581 2.629 ( 0.000 3.219 5.669) 6.520 2.816 ( 0.000 -13.341 1.878) 13.472 2.909 ( 0.000 -3.158 5.282) 6.154 3.024 ( 0.000 0.419 10.063) 10.072 3.212 ( 0.000 -3.395 8.283) 8.952 3.319 ( 0.000 17.609 3.310) 17.917 3.555 ( 0.000 19.574 9.967) 21.965 3.648 ( 0.000 -4.744 2.643) 5.430 3.710 ( 0.000 0.590 0.425) 0.727 3.941 ( 0.000 11.196 -1.090) 11.249 4.130 ( 0.000 1.892 0.113) 1.895 4.337 ( 0.000 -5.508 -11.843) 13.062 4.392 ( 0.000 -4.431 -4.815) 6.544 4.425 ( 0.000 -8.997 -7.965) 12.016 4.577 ( 0.000 2.210 -10.371) 10.604 4.689 ( 0.000 -5.715 -5.834) 8.167 4.995 ( 0.000 1.243 2.547) 2.834 5.007 ( 0.000 2.507 -1.999) 3.206 5.208 ( 0.000 -8.221 -0.620) 8.245 5.239 ( 0.000 -6.042 -10.141) 11.805 5.393 ( 0.000 0.812 1.724) 1.906 5.540 ( 0.000 -3.661 -0.052) 3.661 5.634 ( 0.000 15.732 -6.060) 16.859 5.918 ( 0.000 6.570 -4.086) 7.737 6.152 ( 0.000 13.748 -7.221) 15.529 6.334 ( 0.000 12.877 1.294) 12.942 6.390 ( 0.000 7.296 2.651) 7.763 6.655 ( 0.000 2.278 -5.607) 6.052 6.664 ( 0.000 13.740 3.275) 14.125 6.818 ( 0.000 -2.456 3.130) 3.979 6.874 ( 0.000 -8.588 -3.865) 9.417 6.999 ( 0.000 9.225 2.761) 9.630 7.078 ( 0.000 -7.742 4.962) 9.195 7.310 ( 0.000 -5.570 -4.373) 7.081 7.511 ( 0.000 -9.703 -5.181) 11.000 7.567 ( 0.000 -12.629 -5.308) 13.699 7.754 ( 0.000 6.557 -2.503) 7.019 7.757 ( 0.000 -0.524 4.809) 4.838 7.959 ( 0.000 2.278 6.699) 7.075 8.084 ( 0.000 1.734 0.907) 1.956 8.206 ( 0.000 -5.349 -4.611) 7.062 8.332 ( 0.000 0.147 2.462) 2.467 8.426 ( 0.000 -5.133 -0.129) 5.134 8.527 ( 0.000 -16.660 -0.075) 16.660 8.731 ( 0.000 0.886 2.972) 3.101 8.837 ( 0.000 -5.166 1.816) 5.476 9.746 ( 0.000 13.151 -1.409) 13.226 9.902 ( 0.000 9.804 -6.434) 11.727 10.359 ( 0.000 -11.455 -2.858) 11.806 10.450 ( 0.000 -18.350 -3.670) 18.714 10.894 ( 0.000 2.147 -4.166) 4.687 10.956 ( 0.000 -1.211 -0.342) 1.259 11.069 ( 0.000 6.985 0.349) 6.994 11.225 ( 0.000 0.129 6.590) 6.591 11.885 ( 0.000 0.658 -5.257) 5.298 11.907 ( 0.000 -1.143 -3.285) 3.478 12.012 ( 0.000 1.755 -2.865) 3.360 12.071 ( 0.000 4.479 -0.192) 4.484 12.294 ( 0.000 0.538 1.403) 1.502 12.495 ( 0.000 -2.185 -7.693) 7.998 12.962 ( 0.000 -2.538 11.502) 11.779 13.030 ( 0.000 -0.278 -0.870) 0.913 14.014 ( 0.000 14.385 -0.699) 14.402 14.460 ( 0.000 7.202 13.721) 15.497 14.497 ( 0.000 -10.375 -0.802) 10.406 15.010 ( 0.000 -17.625 2.101) 17.750 19.123 ( 0.000 12.378 0.119) 12.378 19.186 ( 0.000 16.754 -1.469) 16.819 19.281 ( 0.000 8.477 -1.198) 8.562 19.822 ( 0.000 -13.641 -3.176) 14.006 20.349 ( 0.000 2.046 -1.934) 2.816 20.557 ( 0.000 -2.102 -13.879) 14.038 21.127 ( 0.000 1.397 -7.384) 7.515 21.148 ( 0.000 -0.328 -12.253) 12.257 21.977 ( 0.000 2.280 -0.876) 2.443 22.062 ( 0.000 -1.722 -1.339) 2.182 22.561 ( 0.000 0.524 0.479) 0.710 22.634 ( 0.000 -3.265 2.356) 4.026 22.894 ( 0.000 -0.698 9.979) 10.003 22.914 ( 0.000 -3.113 16.962) 17.245 23.363 ( 0.000 7.476 2.900) 8.019 23.779 ( 0.000 -13.412 -0.067) 13.412 ======================= Grid point 61 (26/75) ======================= q-point: ( 0.25 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 9.790 24.102 8.190) 27.273 2.076 ( 10.776 24.171 8.941) 27.934 2.580 ( -8.037 11.331 7.444) 15.761 2.758 ( -11.643 7.323 4.751) 14.552 2.861 ( 1.842 -11.394 3.977) 12.208 2.986 ( -1.739 -9.720 6.153) 11.635 3.088 ( -0.945 -11.069 7.911) 13.638 3.332 ( -12.393 -9.129 2.185) 15.547 3.515 ( 9.408 15.660 -0.591) 18.278 3.772 ( 14.064 15.950 9.181) 23.162 3.872 ( 2.022 10.859 -4.620) 11.973 4.012 ( 2.414 -1.307 0.103) 2.748 4.126 ( 0.553 1.873 -0.634) 2.053 4.219 ( -4.571 5.391 -6.753) 9.775 4.357 ( -2.572 -1.001 -13.703) 13.978 4.485 ( 3.011 -7.407 -6.724) 10.448 4.577 ( 1.803 0.174 -2.752) 3.294 4.650 ( -2.321 -7.994 -1.453) 8.450 4.913 ( -9.249 -0.029 3.670) 9.951 5.007 ( -5.371 -2.614 -2.918) 6.648 5.174 ( 2.951 2.793 -5.774) 7.061 5.316 ( 7.801 -3.971 -1.997) 8.979 5.384 ( -3.477 5.932 0.454) 6.891 5.534 ( 0.191 -2.356 -0.958) 2.551 5.718 ( 6.328 9.689 -5.982) 13.028 5.947 ( 1.925 4.894 -3.745) 6.456 6.077 ( -6.576 10.379 -5.342) 13.398 6.143 ( -8.441 5.928 0.684) 10.337 6.492 ( 3.329 6.993 -1.625) 7.913 6.604 ( -0.590 8.311 -1.554) 8.476 6.763 ( -1.217 -0.634 -1.799) 2.263 6.821 ( 7.192 4.275 3.246) 8.974 6.947 ( -3.280 1.706 1.289) 3.916 6.983 ( 5.708 -0.881 -1.396) 5.942 7.098 ( 1.253 -6.093 2.821) 6.830 7.289 ( -2.086 -6.851 -0.977) 7.228 7.402 ( -5.561 2.087 -3.246) 6.769 7.480 ( -6.831 -3.503 -2.355) 8.030 7.756 ( 1.889 -6.674 -1.456) 7.088 7.844 ( 0.709 -4.133 -1.836) 4.578 7.912 ( 0.123 6.319 4.622) 7.830 8.046 ( -2.653 2.868 3.255) 5.085 8.318 ( 7.219 -4.953 -1.668) 8.912 8.390 ( 4.707 -5.404 0.528) 7.186 8.452 ( 1.253 -9.134 1.352) 9.318 8.552 ( 1.856 -9.501 -1.470) 9.792 8.686 ( -3.524 -1.289 2.665) 4.603 8.777 ( -4.560 -5.184 1.167) 7.002 9.754 ( 1.165 13.681 -2.055) 13.883 9.879 ( -2.435 11.266 -5.182) 12.637 10.402 ( 3.307 -15.178 -3.696) 15.967 10.466 ( 0.847 -18.356 -3.186) 18.650 10.916 ( 2.040 2.707 -4.445) 5.589 10.990 ( 2.884 -0.784 -1.026) 3.160 11.045 ( -2.066 6.113 -1.693) 6.671 11.187 ( -3.465 -0.119 3.280) 4.773 11.938 ( 4.277 0.713 -4.435) 6.202 12.007 ( 8.613 -0.614 -2.631) 9.027 12.052 ( 3.829 6.201 1.634) 7.469 12.139 ( 3.253 6.136 -1.302) 7.066 12.313 ( 3.463 -4.250 3.927) 6.743 12.438 ( -4.138 -1.685 -7.357) 8.608 12.777 ( -14.836 -0.321 6.135) 16.058 12.881 ( -11.792 -3.351 2.328) 12.478 14.087 ( 5.761 14.496 1.875) 15.711 14.352 ( -5.274 10.967 8.450) 14.816 14.660 ( 9.008 -13.910 2.600) 16.775 14.967 ( -3.860 -17.688 1.974) 18.212 19.121 ( 0.151 13.197 -0.109) 13.199 19.170 ( -1.372 16.268 -1.153) 16.366 19.349 ( 5.872 6.412 -1.871) 8.894 19.729 ( -7.959 -9.190 -4.129) 12.839 20.361 ( 1.843 4.931 -2.494) 5.825 20.590 ( -0.976 6.048 -11.005) 12.595 20.832 ( -7.913 -1.287 -0.593) 8.039 21.139 ( -8.463 -8.030 -7.533) 13.887 22.106 ( 9.315 2.956 -3.135) 10.263 22.227 ( 10.408 -2.769 -5.870) 12.266 22.483 ( -6.088 0.924 -0.262) 6.163 22.558 ( -5.103 -2.638 -0.220) 5.749 22.975 ( 7.617 1.783 9.640) 12.415 23.121 ( 12.735 -5.468 10.447) 17.356 23.331 ( -1.819 3.497 6.135) 7.292 23.708 ( -6.526 -13.775 1.286) 15.297 ======================= Grid point 62 (27/75) ======================= q-point: (-0.50 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( -11.681 18.941 9.571) 24.224 2.268 ( 11.681 18.941 9.571) 24.224 2.402 ( -12.137 18.607 8.317) 23.722 2.402 ( 12.137 18.607 8.317) 23.722 2.994 ( -6.957 -15.930 3.337) 17.700 2.994 ( 6.957 -15.930 3.337) 17.700 3.090 ( -7.465 -12.933 3.645) 15.371 3.090 ( 7.465 -12.933 3.645) 15.371 3.755 ( -10.204 8.871 -4.234) 14.169 3.755 ( 10.204 8.871 -4.234) 14.169 4.010 ( -4.393 5.664 -2.893) 7.730 4.010 ( 4.393 5.664 -2.893) 7.730 4.146 ( -13.089 9.814 -5.143) 17.149 4.146 ( 13.089 9.814 -5.143) 17.149 4.440 ( -11.567 3.030 0.155) 11.958 4.440 ( 11.567 3.030 0.155) 11.958 4.607 ( -3.829 -3.317 -0.085) 5.067 4.607 ( 3.829 -3.317 -0.085) 5.067 4.841 ( -7.346 -6.279 -0.549) 9.680 4.841 ( 7.346 -6.279 -0.549) 9.680 5.273 ( -4.721 8.617 -3.421) 10.404 5.273 ( 4.721 8.617 -3.421) 10.404 5.489 ( -5.276 -3.840 -0.946) 6.593 5.489 ( 5.276 -3.840 -0.946) 6.593 5.879 ( -8.100 7.931 -4.691) 12.268 5.879 ( 8.100 7.931 -4.691) 12.268 6.020 ( -3.112 2.350 -3.158) 5.018 6.020 ( 3.112 2.350 -3.158) 5.018 6.565 ( -3.385 8.859 -0.439) 9.493 6.565 ( 3.385 8.859 -0.439) 9.493 6.807 ( -5.213 -1.385 -1.927) 5.728 6.807 ( 5.213 -1.385 -1.927) 5.728 6.998 ( -4.767 0.180 1.243) 4.930 6.998 ( 4.767 0.180 1.243) 4.930 7.190 ( -6.356 -5.940 0.909) 8.747 7.190 ( 6.356 -5.940 0.909) 8.747 7.368 ( -2.522 5.096 -1.776) 5.957 7.368 ( 2.522 5.096 -1.776) 5.957 7.795 ( -2.222 -5.635 -1.895) 6.347 7.795 ( 2.222 -5.635 -1.895) 6.347 7.982 ( -3.329 3.449 3.792) 6.112 7.982 ( 3.329 3.449 3.792) 6.112 8.440 ( -2.811 -11.023 -0.032) 11.376 8.440 ( 2.811 -11.023 -0.032) 11.376 8.512 ( -5.823 -3.744 0.640) 6.952 8.512 ( 5.823 -3.744 0.640) 6.952 8.679 ( -3.647 -5.111 0.127) 6.280 8.679 ( 3.647 -5.111 0.127) 6.280 9.807 ( -3.425 13.559 -3.339) 14.378 9.807 ( 3.425 13.559 -3.339) 14.378 10.462 ( -1.523 -18.373 -3.363) 18.741 10.462 ( 1.523 -18.373 -3.363) 18.741 10.977 ( -3.199 4.218 -3.921) 6.588 10.977 ( 3.199 4.218 -3.921) 6.588 11.087 ( -5.032 -0.373 -1.119) 5.168 11.087 ( 5.032 -0.373 -1.119) 5.168 12.044 ( -4.236 4.935 -0.808) 6.554 12.044 ( 4.236 4.935 -0.808) 6.554 12.194 ( -3.133 1.983 -3.329) 4.983 12.194 ( 3.133 1.983 -3.329) 4.983 12.387 ( -8.823 1.657 7.050) 11.414 12.387 ( 8.823 1.657 7.050) 11.414 12.601 ( -10.318 -6.436 -1.089) 12.210 12.601 ( 10.318 -6.436 -1.089) 12.210 14.225 ( -6.280 14.288 5.769) 16.639 14.225 ( 6.280 14.288 5.769) 16.639 14.844 ( -7.265 -17.246 1.856) 18.806 14.844 ( 7.265 -17.246 1.856) 18.806 19.137 ( -1.326 14.764 -0.605) 14.836 19.137 ( 1.326 14.764 -0.605) 14.836 19.523 ( -9.541 0.466 -3.485) 10.168 19.523 ( 9.541 0.466 -3.485) 10.168 20.451 ( -6.554 10.437 -2.465) 12.568 20.451 ( 6.554 10.437 -2.465) 12.568 20.917 ( -9.797 -10.224 -4.377) 14.822 20.917 ( 9.797 -10.224 -4.377) 14.822 22.306 ( -7.945 2.789 -1.808) 8.612 22.306 ( 7.945 2.789 -1.808) 8.612 22.432 ( -6.308 -3.160 -5.278) 8.811 22.432 ( 6.308 -3.160 -5.278) 8.811 23.152 ( -7.079 4.913 6.339) 10.697 23.152 ( 7.079 4.913 6.339) 10.697 23.494 ( -12.466 -13.613 6.212) 19.476 23.494 ( 12.466 -13.613 6.212) 19.476 ======================= Grid point 65 (28/75) ======================= q-point: ( 0.00 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 0.000 -3.218 1.192) 3.432 2.325 ( 0.000 3.218 1.192) 3.432 2.495 ( 0.000 -0.955 6.748) 6.815 2.495 ( 0.000 0.955 6.748) 6.815 2.923 ( 0.000 -5.999 8.479) 10.386 2.923 ( 0.000 5.999 8.479) 10.386 3.348 ( 0.000 -9.950 10.032) 14.130 3.348 ( 0.000 9.950 10.032) 14.130 3.679 ( 0.000 -5.200 -0.148) 5.202 3.679 ( 0.000 5.200 -0.148) 5.202 3.988 ( 0.000 -17.685 7.118) 19.063 3.988 ( 0.000 17.685 7.118) 19.063 4.174 ( 0.000 -11.269 -3.896) 11.923 4.174 ( 0.000 11.269 -3.896) 11.923 4.316 ( 0.000 -0.733 -10.681) 10.706 4.316 ( 0.000 0.733 -10.681) 10.706 4.615 ( 0.000 -2.172 -6.616) 6.963 4.615 ( 0.000 2.172 -6.616) 6.963 5.043 ( 0.000 -0.513 0.361) 0.627 5.043 ( 0.000 0.513 0.361) 0.627 5.120 ( 0.000 -2.623 -8.638) 9.027 5.120 ( 0.000 2.623 -8.638) 9.027 5.450 ( 0.000 -4.599 2.004) 5.016 5.450 ( 0.000 4.599 2.004) 5.016 5.909 ( 0.000 -8.668 -5.519) 10.276 5.909 ( 0.000 8.668 -5.519) 10.276 6.377 ( 0.000 -7.643 -6.546) 10.063 6.377 ( 0.000 7.643 -6.546) 10.063 6.567 ( 0.000 -10.500 -4.705) 11.506 6.567 ( 0.000 10.500 -4.705) 11.506 6.800 ( 0.000 -1.148 0.815) 1.408 6.800 ( 0.000 1.148 0.815) 1.408 6.921 ( 0.000 -9.484 7.352) 12.000 6.921 ( 0.000 9.484 7.352) 12.000 7.187 ( 0.000 -9.007 0.768) 9.039 7.187 ( 0.000 9.007 0.768) 9.039 7.392 ( 0.000 -2.113 -7.553) 7.843 7.392 ( 0.000 2.113 -7.553) 7.843 7.749 ( 0.000 -1.429 5.889) 6.060 7.749 ( 0.000 1.429 5.889) 6.060 8.138 ( 0.000 -4.351 -1.688) 4.667 8.138 ( 0.000 4.351 -1.688) 4.667 8.161 ( 0.000 -13.070 -1.495) 13.156 8.161 ( 0.000 13.070 -1.495) 13.156 8.377 ( 0.000 -0.082 2.320) 2.321 8.377 ( 0.000 0.082 2.320) 2.321 8.761 ( 0.000 -2.538 3.035) 3.957 8.761 ( 0.000 2.538 3.035) 3.957 10.036 ( 0.000 -10.127 -5.272) 11.417 10.036 ( 0.000 10.127 -5.272) 11.417 10.156 ( 0.000 -3.207 -1.406) 3.501 10.156 ( 0.000 3.207 -1.406) 3.501 10.933 ( 0.000 -1.637 -2.845) 3.282 10.933 ( 0.000 1.637 -2.845) 3.282 11.183 ( 0.000 -4.326 3.347) 5.470 11.183 ( 0.000 4.326 3.347) 5.470 11.888 ( 0.000 -0.512 -4.453) 4.483 11.888 ( 0.000 0.512 -4.453) 4.483 12.075 ( 0.000 -3.120 0.451) 3.152 12.075 ( 0.000 3.120 0.451) 3.152 12.385 ( 0.000 -7.354 -3.839) 8.295 12.385 ( 0.000 7.354 -3.839) 8.295 12.981 ( 0.000 -3.232 7.396) 8.072 12.981 ( 0.000 3.232 7.396) 8.072 14.277 ( 0.000 -12.347 -1.320) 12.417 14.277 ( 0.000 12.347 -1.320) 12.417 14.687 ( 0.000 -15.023 5.727) 16.078 14.687 ( 0.000 15.023 5.727) 16.078 19.304 ( 0.000 -4.925 -0.487) 4.949 19.304 ( 0.000 4.925 -0.487) 4.949 19.524 ( 0.000 -16.578 -1.876) 16.684 19.524 ( 0.000 16.578 -1.876) 16.684 20.446 ( 0.000 -7.058 -5.173) 8.751 20.446 ( 0.000 7.058 -5.173) 8.751 21.145 ( 0.000 -0.431 -10.845) 10.853 21.145 ( 0.000 0.431 -10.845) 10.853 22.022 ( 0.000 -2.285 -1.330) 2.643 22.022 ( 0.000 2.285 -1.330) 2.643 22.583 ( 0.000 -1.846 2.238) 2.901 22.583 ( 0.000 1.846 2.238) 2.901 22.888 ( 0.000 -0.193 11.819) 11.820 22.888 ( 0.000 0.193 11.819) 11.820 23.541 ( 0.000 -10.799 1.209) 10.866 23.541 ( 0.000 10.799 1.209) 10.866 ======================= Grid point 67 (29/75) ======================= q-point: ( 0.25 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 7.847 -13.997 2.646) 16.263 2.412 ( 7.847 13.997 2.646) 16.263 2.565 ( 6.198 -12.959 6.394) 15.723 2.565 ( 6.198 12.959 6.394) 15.723 2.853 ( -6.225 -11.505 8.752) 15.739 2.853 ( -6.225 11.505 8.752) 15.739 3.101 ( -16.414 -12.806 7.117) 22.002 3.101 ( -16.414 12.806 7.117) 22.002 3.794 ( 6.589 -11.186 -1.189) 13.036 3.794 ( 6.589 11.186 -1.189) 13.036 4.029 ( -1.119 -6.366 1.482) 6.631 4.029 ( -1.119 6.366 1.482) 6.631 4.256 ( 8.082 -9.203 -2.586) 12.518 4.256 ( 8.082 9.203 -2.586) 12.518 4.342 ( 2.986 -5.535 -9.425) 11.330 4.342 ( 2.986 5.535 -9.425) 11.330 4.553 ( -2.249 -1.781 -3.545) 4.560 4.553 ( -2.249 1.781 -3.545) 4.560 4.953 ( -8.494 -2.931 -0.170) 8.987 4.953 ( -8.494 2.931 -0.170) 8.987 5.226 ( 8.093 -2.877 -4.500) 9.696 5.226 ( 8.093 2.877 -4.500) 9.696 5.472 ( 0.331 -3.463 2.099) 4.063 5.472 ( 0.331 3.463 2.099) 4.063 5.927 ( 1.852 -7.830 -5.345) 9.659 5.927 ( 1.852 7.830 -5.345) 9.659 6.208 ( -11.503 -1.539 -3.391) 12.091 6.208 ( -11.503 1.539 -3.391) 12.091 6.595 ( 3.633 -5.099 -6.999) 9.391 6.595 ( 3.633 5.099 -6.999) 9.391 6.835 ( -2.898 -7.445 0.272) 7.994 6.835 ( -2.898 7.445 0.272) 7.994 6.937 ( 4.358 -5.079 3.728) 7.661 6.937 ( 4.358 5.079 3.728) 7.661 7.152 ( -3.530 -6.746 1.411) 7.744 7.152 ( -3.530 6.746 1.411) 7.744 7.455 ( 5.656 -4.273 -5.392) 8.906 7.455 ( 5.656 4.273 -5.392) 8.906 7.717 ( -3.404 -5.093 3.596) 7.103 7.717 ( -3.404 5.093 3.596) 7.103 8.082 ( -0.108 -9.878 0.839) 9.914 8.082 ( -0.108 9.878 0.839) 9.914 8.200 ( -0.680 -6.437 -0.275) 6.479 8.200 ( -0.680 6.437 -0.275) 6.479 8.450 ( 5.725 -3.112 0.574) 6.541 8.450 ( 5.725 3.112 0.574) 6.541 8.702 ( -4.782 -2.629 2.549) 6.022 8.702 ( -4.782 2.629 2.549) 6.022 10.060 ( 2.004 -13.275 -4.477) 14.152 10.060 ( 2.004 13.275 -4.477) 14.152 10.147 ( -0.966 -9.950 -2.054) 10.205 10.147 ( -0.966 9.950 -2.054) 10.205 10.964 ( 2.859 -2.023 -3.433) 4.904 10.964 ( 2.859 2.023 -3.433) 4.904 11.146 ( -3.373 -3.973 0.380) 5.225 11.146 ( -3.373 3.973 0.380) 5.225 11.968 ( 6.950 -2.252 -2.331) 7.668 11.968 ( 6.950 2.252 -2.331) 7.668 12.172 ( 7.770 -5.076 3.818) 10.035 12.172 ( 7.770 5.076 3.818) 10.035 12.332 ( -3.994 -7.287 -5.245) 9.826 12.332 ( -3.994 7.287 -5.245) 9.826 12.811 ( -13.723 -3.519 6.069) 15.412 12.811 ( -13.723 3.519 6.069) 15.412 14.364 ( 6.783 -13.335 0.244) 14.963 14.364 ( 6.783 13.335 0.244) 14.963 14.642 ( -3.944 -14.973 4.941) 16.253 14.642 ( -3.944 14.973 4.941) 16.253 19.330 ( 2.309 -7.007 -0.778) 7.419 19.330 ( 2.309 7.007 -0.778) 7.419 19.484 ( -3.312 -14.919 -1.845) 15.393 19.484 ( -3.312 14.919 -1.845) 15.393 20.509 ( 5.663 -8.991 -4.524) 11.549 20.509 ( 5.663 8.991 -4.524) 11.549 20.963 ( -12.961 -9.872 -6.652) 17.598 20.963 ( -12.961 9.872 -6.652) 17.598 22.167 ( 9.850 -3.217 -4.305) 11.220 22.167 ( 9.850 3.217 -4.305) 11.220 22.512 ( -5.369 -1.990 0.277) 5.733 22.512 ( -5.369 1.990 0.277) 5.733 23.026 ( 10.735 -3.649 10.586) 15.511 23.026 ( 10.735 3.649 10.586) 15.511 23.474 ( -6.108 -10.036 2.680) 12.050 23.474 ( -6.108 10.036 2.680) 12.050 ======================= Grid point 69 (30/75) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( -10.201 -18.029 6.041) 21.578 2.640 ( 9.322 -17.910 6.041) 21.075 2.640 ( -9.322 17.910 6.041) 21.075 2.640 ( 10.201 18.029 6.041) 21.578 2.774 ( -10.281 -17.416 6.369) 21.203 2.774 ( 8.768 -17.207 6.369) 20.335 2.774 ( -8.768 17.207 6.369) 20.335 2.774 ( 10.281 17.416 6.369) 21.203 3.934 ( -5.994 -8.428 -3.518) 10.924 3.934 ( 5.868 -8.406 -3.518) 10.838 3.934 ( -5.868 8.406 -3.518) 10.838 3.934 ( 5.994 8.428 -3.518) 10.924 4.367 ( -2.126 -9.508 -7.185) 12.105 4.367 ( 1.798 -9.491 -7.185) 12.038 4.367 ( -1.798 9.491 -7.185) 12.038 4.367 ( 2.126 9.508 -7.185) 12.105 4.700 ( -12.535 -8.200 2.458) 15.179 4.700 ( 1.009 -5.312 2.458) 5.940 4.700 ( -1.009 5.312 2.458) 5.940 4.700 ( 12.535 8.200 2.458) 15.179 5.401 ( -6.663 -5.220 0.090) 8.465 5.401 ( 5.882 -4.980 0.090) 7.707 5.401 ( -5.882 4.980 0.090) 7.707 5.401 ( 6.663 5.220 0.090) 8.465 6.007 ( -5.879 -4.156 -4.538) 8.510 6.007 ( 3.676 -3.466 -4.538) 6.791 6.007 ( -3.676 3.466 -4.538) 6.791 6.007 ( 5.879 4.156 -4.538) 8.510 6.714 ( -6.274 -6.530 -3.613) 9.750 6.714 ( 4.975 -6.244 -3.613) 8.763 6.714 ( -4.975 6.244 -3.613) 8.763 6.714 ( 6.274 6.530 -3.613) 9.750 7.050 ( -5.202 -5.809 1.430) 7.928 7.050 ( 5.185 -5.805 1.430) 7.914 7.050 ( -5.185 5.805 1.430) 7.914 7.050 ( 5.202 5.809 1.430) 7.928 7.601 ( -4.301 -13.375 -0.593) 14.062 7.601 ( 1.833 -13.233 -0.593) 13.373 7.601 ( -1.833 13.233 -0.593) 13.373 7.601 ( 4.301 13.375 -0.593) 14.062 8.139 ( -3.336 -12.661 1.454) 13.173 8.139 ( 2.850 -12.631 1.454) 13.030 8.139 ( -2.850 12.631 1.454) 13.030 8.139 ( 3.336 12.661 1.454) 13.173 8.582 ( -5.192 -4.718 0.916) 7.075 8.582 ( 1.096 -3.978 0.916) 4.226 8.582 ( -1.096 3.978 0.916) 4.226 8.582 ( 5.192 4.718 0.916) 7.075 10.111 ( -1.934 -17.282 -3.138) 17.671 10.111 ( 1.843 -17.280 -3.138) 17.659 10.111 ( -1.843 17.280 -3.138) 17.659 10.111 ( 1.934 17.282 -3.138) 17.671 11.051 ( -4.616 -3.079 -3.146) 6.378 11.051 ( 2.593 -2.415 -3.146) 4.738 11.051 ( -2.593 2.415 -3.146) 4.738 11.051 ( 4.616 3.079 -3.146) 6.378 12.148 ( -8.041 -5.087 0.313) 9.521 12.148 ( 3.312 -3.530 0.313) 4.850 12.148 ( -3.312 3.530 0.313) 4.850 12.148 ( 8.041 5.087 0.313) 9.521 12.474 ( -14.480 -5.999 2.128) 15.818 12.474 ( -8.108 0.033 2.128) 8.383 12.474 ( 8.108 -0.033 2.128) 8.383 12.474 ( 14.480 5.999 2.128) 15.818 14.522 ( -6.391 -15.907 2.880) 17.383 14.522 ( 5.859 -15.855 2.880) 17.147 14.522 ( -5.859 15.855 2.880) 17.147 14.522 ( 6.391 15.907 2.880) 17.383 19.400 ( -3.816 -11.234 -1.422) 11.950 19.400 ( 3.773 -11.231 -1.422) 11.933 19.400 ( -3.773 11.231 -1.422) 11.933 19.400 ( 3.816 11.234 -1.422) 11.950 20.690 ( -10.240 -12.607 -4.092) 16.750 20.690 ( 7.978 -12.192 -4.092) 15.134 20.690 ( -7.978 12.192 -4.092) 15.134 20.690 ( 10.240 12.607 -4.092) 16.750 22.367 ( -7.701 -3.278 -3.357) 9.018 22.367 ( -4.087 0.308 -3.357) 5.298 22.367 ( 4.087 -0.308 -3.357) 5.298 22.367 ( 7.701 3.278 -3.357) 9.018 23.281 ( -10.619 -8.394 6.534) 15.031 23.281 ( 5.109 -6.986 6.534) 10.844 23.281 ( -5.109 6.986 6.534) 10.844 23.281 ( 10.619 8.394 6.534) 15.031 ======================= Grid point 90 (31/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.000 0.000 29.236) 29.236 1.380 ( 0.000 0.000 31.248) 31.248 2.345 ( 0.000 0.000 6.561) 6.561 2.363 ( 0.000 0.000 43.774) 43.774 2.499 ( 0.000 0.000 -2.582) 2.582 2.708 ( 0.000 0.000 16.382) 16.382 3.069 ( 0.000 0.000 -7.946) 7.946 3.167 ( 0.000 0.000 -9.622) 9.622 3.481 ( 0.000 0.000 1.483) 1.483 3.543 ( 0.000 0.000 -8.063) 8.063 3.566 ( 0.000 0.000 -3.459) 3.459 3.796 ( 0.000 0.000 -5.197) 5.197 4.132 ( 0.000 0.000 -4.932) 4.932 4.285 ( 0.000 0.000 -9.403) 9.403 4.332 ( 0.000 0.000 -1.829) 1.829 4.425 ( 0.000 0.000 -0.123) 0.123 4.636 ( 0.000 0.000 1.305) 1.305 4.740 ( 0.000 0.000 2.277) 2.277 4.909 ( 0.000 0.000 -10.660) 10.660 4.998 ( 0.000 0.000 1.252) 1.252 5.164 ( 0.000 0.000 -14.628) 14.628 5.201 ( 0.000 0.000 -1.884) 1.884 5.427 ( 0.000 0.000 -10.814) 10.814 5.511 ( 0.000 0.000 5.023) 5.023 5.527 ( 0.000 0.000 9.946) 9.946 5.649 ( 0.000 0.000 -8.056) 8.056 5.783 ( 0.000 0.000 2.802) 2.802 5.933 ( 0.000 0.000 4.161) 4.161 6.133 ( 0.000 0.000 6.585) 6.585 6.148 ( 0.000 0.000 8.940) 8.940 6.338 ( 0.000 0.000 4.167) 4.167 6.757 ( 0.000 0.000 -5.043) 5.043 7.003 ( 0.000 0.000 -3.940) 3.940 7.161 ( 0.000 0.000 -8.614) 8.614 7.249 ( 0.000 0.000 -9.446) 9.446 7.260 ( 0.000 0.000 -7.047) 7.047 7.402 ( 0.000 0.000 -5.743) 5.743 7.581 ( 0.000 0.000 -8.185) 8.185 7.705 ( 0.000 0.000 12.417) 12.417 7.909 ( 0.000 0.000 3.229) 3.229 8.098 ( 0.000 0.000 -0.217) 0.217 8.293 ( 0.000 0.000 5.296) 5.296 8.490 ( 0.000 0.000 -5.442) 5.442 8.632 ( 0.000 0.000 3.951) 3.951 8.638 ( 0.000 0.000 1.710) 1.710 8.905 ( 0.000 0.000 -7.203) 7.203 8.963 ( 0.000 0.000 -0.849) 0.849 9.099 ( 0.000 0.000 0.100) 0.100 9.117 ( 0.000 0.000 -0.304) 0.304 9.456 ( 0.000 0.000 -6.915) 6.915 10.496 ( 0.000 0.000 -5.033) 5.033 10.683 ( 0.000 0.000 -0.132) 0.132 10.798 ( 0.000 0.000 -0.848) 0.848 10.879 ( 0.000 0.000 -7.933) 7.933 11.114 ( 0.000 0.000 8.638) 8.638 11.395 ( 0.000 0.000 4.979) 4.979 11.625 ( 0.000 0.000 -7.330) 7.330 11.746 ( 0.000 0.000 -0.195) 0.195 11.839 ( 0.000 0.000 -15.565) 15.565 11.964 ( 0.000 0.000 -2.252) 2.252 11.974 ( 0.000 0.000 2.894) 2.894 12.280 ( 0.000 0.000 -2.183) 2.183 12.626 ( 0.000 0.000 13.166) 13.166 13.360 ( 0.000 0.000 3.015) 3.015 13.808 ( 0.000 0.000 13.121) 13.121 14.815 ( 0.000 0.000 -2.100) 2.100 15.632 ( 0.000 0.000 -1.675) 1.675 15.723 ( 0.000 0.000 -4.584) 4.584 18.543 ( 0.000 0.000 -0.019) 0.019 18.551 ( 0.000 0.000 -0.092) 0.092 18.569 ( 0.000 0.000 0.076) 0.076 18.574 ( 0.000 0.000 -0.107) 0.107 20.307 ( 0.000 0.000 1.122) 1.122 20.423 ( 0.000 0.000 0.244) 0.244 20.976 ( 0.000 0.000 -3.756) 3.756 21.213 ( 0.000 0.000 -3.297) 3.297 21.935 ( 0.000 0.000 0.933) 0.933 22.076 ( 0.000 0.000 -1.416) 1.416 22.520 ( 0.000 0.000 -1.658) 1.658 22.676 ( 0.000 0.000 -3.433) 3.433 23.131 ( 0.000 0.000 11.095) 11.095 23.363 ( 0.000 0.000 8.803) 8.803 23.669 ( 0.000 0.000 -0.177) 0.177 24.454 ( 0.000 0.000 -11.363) 11.363 ======================= Grid point 91 (32/75) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 13.378 0.000 24.494) 27.909 1.643 ( 19.135 0.000 26.494) 32.682 2.141 ( -13.859 0.000 9.367) 16.727 2.400 ( -8.175 0.000 19.608) 21.244 2.626 ( 7.232 0.000 -3.691) 8.119 2.755 ( 16.487 0.000 34.197) 37.964 2.947 ( -7.305 0.000 -7.296) 10.325 3.269 ( 5.712 0.000 -10.191) 11.683 3.447 ( -0.306 0.000 -9.783) 9.788 3.497 ( -3.924 0.000 -9.399) 10.185 3.659 ( -1.765 0.000 -4.134) 4.495 3.795 ( 7.661 0.000 2.816) 8.162 4.169 ( 3.820 0.000 -0.826) 3.908 4.195 ( -4.139 0.000 2.470) 4.819 4.426 ( -3.146 0.000 1.254) 3.387 4.492 ( -4.562 0.000 1.554) 4.820 4.688 ( 6.714 0.000 -2.638) 7.214 4.754 ( 5.776 0.000 -4.180) 7.129 4.810 ( -9.030 0.000 -1.555) 9.163 5.014 ( 6.939 0.000 -8.251) 10.781 5.036 ( -7.207 0.000 -7.610) 10.481 5.153 ( -4.815 0.000 -5.119) 7.028 5.337 ( -7.158 0.000 -8.177) 10.867 5.374 ( -11.822 0.000 1.869) 11.969 5.472 ( -3.281 0.000 -5.966) 6.809 5.539 ( -1.028 0.000 1.725) 2.008 5.791 ( 0.843 0.000 3.759) 3.852 5.895 ( -3.004 0.000 4.900) 5.748 6.171 ( 3.006 0.000 5.961) 6.676 6.310 ( -2.321 0.000 4.591) 5.144 6.383 ( 10.694 0.000 2.877) 11.074 6.666 ( -5.979 0.000 -1.337) 6.126 7.049 ( 3.722 0.000 -5.073) 6.292 7.220 ( -2.596 0.000 -8.773) 9.149 7.255 ( 6.646 0.000 -7.141) 9.755 7.284 ( 1.047 0.000 -4.491) 4.611 7.356 ( 0.045 0.000 -2.605) 2.605 7.581 ( -2.498 0.000 -6.168) 6.654 7.784 ( 6.738 0.000 11.445) 13.281 7.955 ( 1.916 0.000 -0.563) 1.997 8.053 ( -2.529 0.000 1.080) 2.750 8.177 ( -8.606 0.000 6.864) 11.008 8.475 ( 1.876 0.000 -2.046) 2.776 8.627 ( -1.354 0.000 4.168) 4.382 8.720 ( 5.712 0.000 0.602) 5.743 8.926 ( -2.942 0.000 -0.982) 3.101 8.940 ( 6.652 0.000 -7.326) 9.895 9.152 ( 4.332 0.000 -0.557) 4.368 9.269 ( 2.843 0.000 -10.430) 10.811 9.398 ( -4.829 0.000 -5.621) 7.410 10.549 ( 4.562 0.000 -5.449) 7.107 10.730 ( 3.354 0.000 -1.389) 3.631 10.813 ( -5.375 0.000 -7.122) 8.923 10.825 ( 0.659 0.000 -0.191) 0.686 11.271 ( 14.401 0.000 2.272) 14.579 11.450 ( 4.400 0.000 3.979) 5.932 11.658 ( 2.854 0.000 -9.064) 9.503 11.679 ( -4.890 0.000 1.184) 5.031 11.813 ( -2.665 0.000 -14.629) 14.870 11.886 ( -6.749 0.000 -1.834) 6.994 12.043 ( 5.040 0.000 1.290) 5.202 12.247 ( -2.948 0.000 -1.736) 3.421 12.689 ( 6.296 0.000 11.817) 13.390 13.203 ( -12.080 0.000 4.051) 12.741 13.923 ( 8.993 0.000 13.641) 16.339 14.558 ( -18.484 0.000 8.649) 20.408 15.646 ( 1.421 0.000 -4.214) 4.447 15.721 ( -0.731 0.000 -4.629) 4.686 18.545 ( 0.176 0.000 -0.098) 0.201 18.553 ( 0.060 0.000 -0.146) 0.158 18.567 ( -0.090 0.000 0.095) 0.131 18.573 ( -0.137 0.000 0.006) 0.137 20.317 ( 2.239 0.000 1.462) 2.674 20.471 ( 0.135 0.000 2.089) 2.093 20.951 ( 2.449 0.000 -4.938) 5.512 21.237 ( -2.378 0.000 -6.649) 7.062 21.989 ( 6.546 0.000 -0.066) 6.546 22.188 ( 8.083 0.000 -4.647) 9.324 22.423 ( -8.199 0.000 -1.420) 8.321 22.581 ( -7.790 0.000 -3.720) 8.633 23.132 ( 1.917 0.000 10.514) 10.687 23.285 ( -3.574 0.000 8.618) 9.330 23.927 ( 15.724 0.000 -3.079) 16.022 24.403 ( -4.976 0.000 -9.170) 10.433 ======================= Grid point 92 (33/75) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -17.072 0.000 16.256) 23.574 1.794 ( 17.072 0.000 16.256) 23.574 2.067 ( -18.436 0.000 21.457) 28.289 2.067 ( 18.436 0.000 21.457) 28.289 2.785 ( -7.323 0.000 -5.826) 9.358 2.785 ( 7.323 0.000 -5.826) 9.358 3.249 ( -19.112 0.000 5.675) 19.937 3.249 ( 19.112 0.000 5.675) 19.937 3.391 ( -5.398 0.000 -10.518) 11.822 3.391 ( 5.398 0.000 -10.518) 11.822 3.839 ( -15.278 0.000 2.244) 15.441 3.839 ( 15.278 0.000 2.244) 15.441 4.106 ( -3.031 0.000 9.812) 10.269 4.106 ( 3.031 0.000 9.812) 10.269 4.295 ( -6.989 0.000 2.328) 7.366 4.295 ( 6.989 0.000 2.328) 7.366 4.864 ( -7.200 0.000 -9.059) 11.572 4.864 ( 7.200 0.000 -9.059) 11.572 4.969 ( -11.038 0.000 -9.116) 14.316 4.969 ( 11.038 0.000 -9.116) 14.316 5.041 ( -16.473 0.000 -2.433) 16.652 5.041 ( 16.473 0.000 -2.433) 16.652 5.173 ( -7.251 0.000 -5.768) 9.266 5.173 ( 7.251 0.000 -5.768) 9.266 5.490 ( -2.835 0.000 -2.976) 4.110 5.490 ( 2.835 0.000 -2.976) 4.110 5.828 ( -2.600 0.000 5.191) 5.806 5.828 ( 2.600 0.000 5.191) 5.806 6.245 ( -3.434 0.000 5.253) 6.276 6.245 ( 3.434 0.000 5.253) 6.276 6.543 ( -5.512 0.000 1.275) 5.657 6.543 ( 5.512 0.000 1.275) 5.657 7.142 ( -4.263 0.000 -7.161) 8.334 7.142 ( 4.263 0.000 -7.161) 8.334 7.310 ( -1.648 0.000 -3.319) 3.706 7.310 ( 1.648 0.000 -3.319) 3.706 7.463 ( -7.373 0.000 -4.585) 8.683 7.463 ( 7.373 0.000 -4.585) 8.683 7.970 ( -9.592 0.000 9.350) 13.395 7.970 ( 9.592 0.000 9.350) 13.395 8.000 ( -2.764 0.000 -0.399) 2.793 8.000 ( 2.764 0.000 -0.399) 2.793 8.561 ( -4.397 0.000 1.512) 4.649 8.561 ( 4.397 0.000 1.512) 4.649 8.841 ( -4.853 0.000 -0.603) 4.891 8.841 ( 4.853 0.000 -0.603) 4.891 9.155 ( -10.469 0.000 -9.779) 14.326 9.155 ( 10.469 0.000 -9.779) 14.326 9.271 ( -6.137 0.000 -2.847) 6.765 9.271 ( 6.137 0.000 -2.847) 6.765 10.676 ( -6.509 0.000 -6.192) 8.984 10.676 ( 6.509 0.000 -6.192) 8.984 10.799 ( -2.554 0.000 -0.269) 2.568 10.799 ( 2.554 0.000 -0.269) 2.568 11.563 ( -5.482 0.000 2.599) 6.067 11.563 ( 5.482 0.000 2.599) 6.067 11.615 ( -13.301 0.000 -5.786) 14.505 11.615 ( 13.301 0.000 -5.786) 14.505 11.761 ( -3.608 0.000 -9.212) 9.893 11.761 ( 3.608 0.000 -9.212) 9.893 12.158 ( -4.942 0.000 -0.508) 4.968 12.158 ( 4.942 0.000 -0.508) 4.968 12.910 ( -13.104 0.000 7.351) 15.025 12.910 ( 13.104 0.000 7.351) 15.025 14.179 ( -14.601 0.000 14.550) 20.613 14.179 ( 14.601 0.000 14.550) 20.613 15.688 ( -2.070 0.000 -5.033) 5.442 15.688 ( 2.070 0.000 -5.033) 5.442 18.550 ( -0.234 0.000 -0.205) 0.311 18.550 ( 0.234 0.000 -0.205) 0.311 18.568 ( -0.203 0.000 0.134) 0.244 18.568 ( 0.203 0.000 0.134) 0.244 20.402 ( -4.721 0.000 2.647) 5.412 20.402 ( 4.721 0.000 2.647) 5.412 21.097 ( -8.549 0.000 -6.467) 10.720 21.097 ( 8.549 0.000 -6.467) 10.720 22.192 ( -10.509 0.000 -2.680) 10.846 22.192 ( 10.509 0.000 -2.680) 10.846 22.392 ( -8.836 0.000 -4.294) 9.824 22.392 ( 8.836 0.000 -4.294) 9.824 23.206 ( -3.862 0.000 8.899) 9.701 23.206 ( 3.862 0.000 8.899) 9.701 24.228 ( -11.017 0.000 -5.838) 12.468 24.228 ( 11.017 0.000 -5.838) 12.468 ======================= Grid point 95 (34/75) ======================= q-point: ( 0.00 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 0.000 15.086 26.725) 30.688 1.490 ( 0.000 10.881 27.367) 29.451 2.484 ( 0.000 12.195 32.036) 34.279 2.556 ( 0.000 16.654 5.825) 17.644 2.619 ( 0.000 11.392 0.300) 11.396 2.777 ( 0.000 10.427 19.870) 22.440 3.193 ( 0.000 11.762 -7.389) 13.890 3.213 ( 0.000 3.247 -2.072) 3.852 3.500 ( 0.000 -6.217 -1.683) 6.441 3.542 ( 0.000 6.494 -5.305) 8.386 3.610 ( 0.000 5.896 -4.981) 7.718 3.735 ( 0.000 -5.717 -3.726) 6.824 4.135 ( 0.000 -8.366 -4.646) 9.569 4.158 ( 0.000 2.243 -5.950) 6.359 4.275 ( 0.000 -4.760 -3.069) 5.664 4.560 ( 0.000 -5.263 -1.153) 5.387 4.568 ( 0.000 5.199 -4.553) 6.911 4.825 ( 0.000 6.606 1.953) 6.889 4.857 ( 0.000 -4.969 -6.835) 8.450 4.976 ( 0.000 -2.826 -3.002) 4.123 5.033 ( 0.000 -3.657 -5.055) 6.239 5.315 ( 0.000 4.867 -8.283) 9.607 5.361 ( 0.000 -5.203 -2.924) 5.968 5.510 ( 0.000 -4.777 3.183) 5.740 5.554 ( 0.000 -4.911 -10.017) 11.156 5.559 ( 0.000 4.305 -1.238) 4.479 5.815 ( 0.000 2.136 0.738) 2.260 6.087 ( 0.000 12.858 7.849) 15.064 6.163 ( 0.000 3.881 10.231) 10.943 6.229 ( 0.000 7.324 3.604) 8.163 6.387 ( 0.000 3.783 1.099) 3.939 6.787 ( 0.000 3.764 -0.774) 3.843 7.090 ( 0.000 -8.411 -8.373) 11.868 7.098 ( 0.000 6.147 -7.296) 9.540 7.181 ( 0.000 0.487 -7.860) 7.876 7.260 ( 0.000 -7.797 0.333) 7.804 7.320 ( 0.000 -0.111 -8.505) 8.506 7.622 ( 0.000 3.946 -6.997) 8.033 7.827 ( 0.000 8.609 8.226) 11.907 7.833 ( 0.000 -7.113 3.289) 7.836 8.024 ( 0.000 -7.535 0.005) 7.535 8.312 ( 0.000 1.780 4.683) 5.010 8.422 ( 0.000 -6.397 -5.017) 8.130 8.485 ( 0.000 -9.172 5.807) 10.856 8.672 ( 0.000 -5.929 -3.661) 6.969 8.752 ( 0.000 -2.302 1.124) 2.562 8.938 ( 0.000 -3.437 -2.115) 4.035 9.064 ( 0.000 -5.135 -0.871) 5.208 9.326 ( 0.000 13.308 -6.017) 14.605 9.466 ( 0.000 1.627 -4.283) 4.581 10.543 ( 0.000 3.719 -5.689) 6.797 10.653 ( 0.000 -4.074 -1.325) 4.284 10.808 ( 0.000 1.496 -1.204) 1.921 10.809 ( 0.000 -3.839 -4.764) 6.118 11.205 ( 0.000 6.633 6.366) 9.193 11.352 ( 0.000 -9.144 1.937) 9.347 11.658 ( 0.000 7.053 -4.627) 8.435 11.763 ( 0.000 1.389 -1.082) 1.760 11.828 ( 0.000 -0.650 -13.228) 13.244 11.833 ( 0.000 -0.917 -2.820) 2.965 12.291 ( 0.000 17.269 -1.506) 17.335 12.307 ( 0.000 2.592 -2.695) 3.739 12.620 ( 0.000 0.452 12.485) 12.493 13.323 ( 0.000 -3.557 3.805) 5.209 13.837 ( 0.000 3.039 12.270) 12.641 14.774 ( 0.000 -4.207 -1.857) 4.598 15.309 ( 0.000 -25.158 9.275) 26.813 15.611 ( 0.000 -10.715 -3.526) 11.280 18.650 ( 0.000 8.499 -0.020) 8.499 18.651 ( 0.000 7.707 -0.280) 7.712 18.677 ( 0.000 12.708 -0.922) 12.742 18.989 ( 0.000 34.478 -15.607) 37.846 20.273 ( 0.000 -3.321 1.079) 3.492 20.401 ( 0.000 -2.222 0.067) 2.223 20.978 ( 0.000 0.101 -4.234) 4.235 21.179 ( 0.000 -3.410 -3.321) 4.760 21.939 ( 0.000 0.433 0.977) 1.069 22.074 ( 0.000 -0.230 -1.273) 1.294 22.522 ( 0.000 0.149 -1.613) 1.620 22.667 ( 0.000 -0.834 -3.458) 3.557 23.133 ( 0.000 0.204 11.204) 11.206 23.363 ( 0.000 0.151 8.339) 8.341 23.589 ( 0.000 -7.571 3.703) 8.428 24.307 ( 0.000 -13.042 -6.913) 14.761 ======================= Grid point 96 (35/75) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 13.573 14.156 23.213) 30.388 1.730 ( 17.385 8.813 23.846) 30.799 2.334 ( -14.344 16.881 8.619) 23.770 2.443 ( -9.912 4.600 16.572) 19.850 2.729 ( 8.943 11.396 7.142) 16.151 2.893 ( 12.327 12.997 20.431) 27.172 3.070 ( -6.633 11.277 -5.586) 14.226 3.320 ( 4.838 2.511 -7.582) 9.338 3.454 ( -2.237 2.405 -7.572) 8.253 3.570 ( 0.588 6.138 -8.095) 10.176 3.622 ( -2.807 -2.755 -3.125) 5.023 3.738 ( 6.171 -4.701 2.816) 8.252 4.095 ( -6.861 -6.293 2.456) 9.629 4.232 ( 3.304 2.542 -1.747) 4.521 4.317 ( 7.818 -6.061 -4.446) 10.846 4.565 ( -4.133 -5.645 0.138) 6.998 4.628 ( -4.972 6.189 1.539) 8.087 4.727 ( 0.498 -2.818 -2.228) 3.627 4.893 ( 4.237 2.091 -4.859) 6.778 4.954 ( -4.921 -5.417 -4.589) 8.638 5.046 ( 2.395 1.799 -8.882) 9.373 5.133 ( -7.278 -1.503 -3.689) 8.297 5.248 ( -8.060 -0.257 -6.026) 10.067 5.451 ( -2.106 -4.838 1.184) 5.407 5.505 ( -2.428 2.064 -7.124) 7.805 5.542 ( -4.501 8.002 -3.375) 9.781 5.837 ( 1.496 2.892 1.411) 3.549 5.966 ( -4.739 6.071 4.881) 9.118 6.247 ( 3.172 6.996 3.799) 8.570 6.348 ( 0.568 3.958 6.077) 7.275 6.440 ( 8.359 5.725 2.591) 10.458 6.723 ( -5.295 5.774 0.240) 7.838 7.039 ( 0.035 -3.237 -6.326) 7.106 7.125 ( -0.405 -5.672 -8.176) 9.959 7.249 ( 3.062 -3.556 -3.915) 6.111 7.266 ( 2.000 -1.070 -3.429) 4.111 7.355 ( 3.270 1.346 -4.637) 5.831 7.588 ( -3.454 1.221 -4.096) 5.496 7.853 ( 4.606 3.609 9.071) 10.795 7.879 ( 0.891 -5.389 -0.084) 5.463 7.980 ( -3.090 -6.235 0.417) 6.971 8.210 ( -7.294 1.771 5.609) 9.370 8.441 ( 3.595 -3.084 -2.142) 5.198 8.554 ( 2.985 -5.854 5.057) 8.292 8.732 ( 3.024 -0.636 -0.826) 3.198 8.785 ( 3.940 -8.318 -4.826) 10.392 8.930 ( -0.270 -4.508 -4.102) 6.101 9.047 ( -0.494 -7.932 -2.690) 8.390 9.385 ( 1.072 7.960 -7.185) 10.776 9.425 ( -3.179 2.966 -3.285) 5.450 10.595 ( 4.467 3.471 -6.269) 8.444 10.729 ( 4.577 -1.194 -2.608) 5.402 10.786 ( -2.022 -1.309 -4.979) 5.531 10.829 ( 0.690 -1.258 -2.827) 3.170 11.180 ( 1.786 -2.897 4.971) 6.025 11.399 ( -0.018 -11.409 2.047) 11.591 11.702 ( 4.241 9.518 -4.327) 11.283 11.752 ( 1.409 5.486 -2.996) 6.407 11.802 ( -0.566 -0.452 -11.235) 11.258 11.914 ( 3.021 3.395 -3.159) 5.535 12.245 ( -3.903 12.328 -1.291) 12.995 12.274 ( -2.444 5.626 -2.988) 6.823 12.669 ( 5.457 -1.863 12.022) 13.333 13.172 ( -11.887 -3.140 4.470) 13.082 13.945 ( 8.481 2.395 12.840) 15.573 14.522 ( -16.870 -3.209 9.003) 19.389 15.420 ( 6.363 -19.148 0.989) 20.202 15.593 ( -1.719 -11.688 -3.418) 12.298 18.643 ( -0.276 8.260 -0.012) 8.264 18.647 ( -0.271 7.743 -0.172) 7.750 18.704 ( 2.169 14.354 -1.420) 14.586 18.893 ( -6.461 28.248 -9.029) 30.352 20.293 ( 2.699 -2.287 1.256) 3.753 20.450 ( 0.480 -2.006 1.727) 2.690 20.932 ( 1.353 -2.037 -4.656) 5.259 21.205 ( -2.503 -3.295 -6.771) 7.935 21.998 ( 6.675 0.900 -0.180) 6.738 22.183 ( 8.001 -0.474 -4.352) 9.121 22.425 ( -8.104 0.273 -1.488) 8.244 22.572 ( -7.735 -0.883 -3.683) 8.612 23.140 ( 2.158 0.863 10.537) 10.790 23.286 ( -3.225 0.188 8.449) 9.046 23.842 ( 14.936 -8.251 0.033) 17.063 24.268 ( -3.921 -12.249 -5.566) 14.015 ======================= Grid point 97 (36/75) ======================= q-point: (-0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -17.614 15.048 15.619) 27.940 1.970 ( 17.614 15.048 15.619) 27.940 2.124 ( -16.942 6.298 20.118) 27.045 2.124 ( 16.942 6.298 20.118) 27.045 2.912 ( -7.469 12.440 -4.206) 15.107 2.912 ( 7.469 12.440 -4.206) 15.107 3.231 ( -13.318 -0.551 2.011) 13.480 3.231 ( 13.318 -0.551 2.011) 13.480 3.485 ( -5.876 7.272 -10.823) 14.302 3.485 ( 5.876 7.272 -10.823) 14.302 3.801 ( -8.115 -4.414 4.776) 10.399 3.801 ( 8.115 -4.414 4.776) 10.399 4.023 ( -9.325 -3.502 9.069) 13.471 4.023 ( 9.325 -3.502 9.069) 13.471 4.425 ( -8.666 9.377 1.311) 12.835 4.425 ( 8.666 9.377 1.311) 12.835 4.745 ( -13.015 -8.565 -7.217) 17.171 4.745 ( 13.015 -8.565 -7.217) 17.171 4.875 ( -9.739 -6.326 -3.522) 12.136 4.875 ( 9.739 -6.326 -3.522) 12.136 5.063 ( -1.973 -0.179 -6.570) 6.862 5.063 ( 1.973 -0.179 -6.570) 6.862 5.302 ( -9.971 7.574 -7.019) 14.355 5.302 ( 9.971 7.574 -7.019) 14.355 5.478 ( -1.405 2.146 -3.231) 4.126 5.478 ( 1.405 2.146 -3.231) 4.126 5.883 ( -2.868 3.796 3.038) 5.645 5.883 ( 2.868 3.796 3.038) 5.645 6.316 ( -2.596 6.525 4.740) 8.473 6.316 ( 2.596 6.525 4.740) 8.473 6.594 ( -5.958 5.577 2.019) 8.407 6.594 ( 5.958 5.577 2.019) 8.407 7.085 ( -2.874 -5.435 -7.133) 9.417 7.085 ( 2.874 -5.435 -7.133) 9.417 7.287 ( -1.388 -2.355 -3.117) 4.145 7.287 ( 1.388 -2.355 -3.117) 4.145 7.473 ( -6.454 0.669 -2.908) 7.111 7.473 ( 6.454 0.669 -2.908) 7.111 7.895 ( -1.983 -5.898 1.783) 6.473 7.895 ( 1.983 -5.898 1.783) 6.473 8.035 ( -8.096 1.967 5.241) 9.843 8.035 ( 8.096 1.967 5.241) 9.843 8.539 ( -3.815 -1.868 2.080) 4.730 8.539 ( 3.815 -1.868 2.080) 4.730 8.806 ( -2.846 -3.281 -1.215) 4.510 8.806 ( 2.846 -3.281 -1.215) 4.510 8.998 ( -4.964 -11.758 -8.453) 15.308 8.998 ( 4.964 -11.758 -8.453) 15.308 9.372 ( -0.452 6.577 -3.078) 7.275 9.372 ( 0.452 6.577 -3.078) 7.275 10.709 ( -4.996 2.284 -7.082) 8.963 10.709 ( 4.996 2.284 -7.082) 8.963 10.802 ( -2.472 -0.157 -1.229) 2.765 10.802 ( 2.472 -0.157 -1.229) 2.765 11.306 ( -7.046 -12.625 1.357) 14.521 11.306 ( 7.046 -12.625 1.357) 14.521 11.770 ( -2.120 2.514 -9.492) 10.045 11.770 ( 2.120 2.514 -9.492) 10.045 11.880 ( -6.463 12.126 -0.448) 13.748 11.880 ( 6.463 12.126 -0.448) 13.748 12.213 ( -2.006 5.632 -2.394) 6.440 12.213 ( 2.006 5.632 -2.394) 6.440 12.880 ( -13.013 -2.980 7.566) 15.344 12.880 ( 13.013 -2.980 7.566) 15.344 14.182 ( -13.231 0.654 13.630) 19.007 14.182 ( 13.231 0.654 13.630) 19.007 15.532 ( -3.896 -14.145 -2.785) 14.934 15.532 ( 3.896 -14.145 -2.785) 14.934 18.642 ( -0.177 7.879 -0.034) 7.881 18.642 ( 0.177 7.879 -0.034) 7.881 18.772 ( -4.204 19.505 -3.375) 20.236 18.772 ( 4.204 19.505 -3.375) 20.236 20.384 ( -4.824 -1.683 2.444) 5.664 20.384 ( 4.824 -1.683 2.444) 5.664 21.064 ( -8.378 -3.359 -6.441) 11.089 21.064 ( 8.378 -3.359 -6.441) 11.089 22.199 ( -10.367 0.788 -2.645) 10.728 22.199 ( 10.367 0.788 -2.645) 10.728 22.385 ( -8.811 -0.774 -4.261) 9.818 22.385 ( 8.811 -0.774 -4.261) 9.818 23.214 ( -3.632 0.883 8.845) 9.603 23.214 ( 3.632 0.883 8.845) 9.603 24.120 ( -9.807 -10.252 -3.135) 14.530 24.120 ( 9.807 -10.252 -3.135) 14.530 ======================= Grid point 100 (37/75) ======================= q-point: ( 0.00 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 0.000 17.855 19.821) 26.677 1.788 ( 0.000 18.512 23.316) 29.771 2.669 ( 0.000 7.581 11.487) 13.763 2.884 ( 0.000 13.532 5.300) 14.532 2.966 ( 0.000 22.362 16.405) 27.734 3.100 ( 0.000 13.915 5.230) 14.865 3.226 ( 0.000 -2.229 8.737) 9.017 3.396 ( 0.000 2.551 5.145) 5.743 3.476 ( 0.000 15.249 -4.355) 15.858 3.588 ( 0.000 -8.527 4.987) 9.878 3.656 ( 0.000 2.995 -4.344) 5.276 3.794 ( 0.000 13.142 -11.121) 17.216 4.002 ( 0.000 -5.645 -1.062) 5.744 4.169 ( 0.000 -5.283 -9.020) 10.454 4.234 ( 0.000 4.864 -6.916) 8.455 4.458 ( 0.000 -5.279 -3.278) 6.214 4.501 ( 0.000 -9.886 -3.742) 10.571 4.743 ( 0.000 -7.624 -1.947) 7.869 4.926 ( 0.000 -0.067 -2.323) 2.324 4.974 ( 0.000 7.149 -0.239) 7.153 5.047 ( 0.000 1.783 -9.714) 9.877 5.281 ( 0.000 -0.604 -1.156) 1.304 5.391 ( 0.000 -5.367 -5.024) 7.351 5.396 ( 0.000 3.409 -8.973) 9.599 5.452 ( 0.000 -6.786 -3.159) 7.485 5.680 ( 0.000 8.937 -5.652) 10.574 5.839 ( 0.000 0.617 -4.489) 4.531 6.270 ( 0.000 6.111 7.792) 9.902 6.359 ( 0.000 11.137 10.231) 15.123 6.412 ( 0.000 11.232 -0.507) 11.244 6.444 ( 0.000 3.946 -4.971) 6.347 6.910 ( 0.000 7.717 4.060) 8.720 6.918 ( 0.000 -8.687 -8.248) 11.979 7.006 ( 0.000 -7.474 1.451) 7.614 7.193 ( 0.000 -0.134 -3.889) 3.892 7.268 ( 0.000 -4.227 -7.910) 8.969 7.380 ( 0.000 12.705 -6.999) 14.505 7.609 ( 0.000 -9.104 -5.231) 10.500 7.763 ( 0.000 3.751 2.204) 4.351 7.814 ( 0.000 -13.300 0.456) 13.308 7.981 ( 0.000 6.723 6.724) 9.509 8.266 ( 0.000 -8.918 -4.559) 10.016 8.305 ( 0.000 -8.989 4.978) 10.275 8.356 ( 0.000 2.433 3.734) 4.457 8.513 ( 0.000 -7.332 -3.166) 7.987 8.769 ( 0.000 1.433 2.610) 2.978 8.788 ( 0.000 -11.963 -3.395) 12.435 8.956 ( 0.000 -5.159 -0.172) 5.162 9.539 ( 0.000 6.120 -1.270) 6.250 9.551 ( 0.000 10.392 -6.869) 12.457 10.507 ( 0.000 -10.110 -3.315) 10.640 10.562 ( 0.000 -4.064 -6.223) 7.432 10.790 ( 0.000 1.331 -2.189) 2.562 10.876 ( 0.000 5.780 -2.776) 6.412 11.131 ( 0.000 -10.355 3.459) 10.918 11.306 ( 0.000 2.638 3.531) 4.407 11.777 ( 0.000 0.362 -5.086) 5.099 11.783 ( 0.000 3.439 -5.805) 6.748 11.855 ( 0.000 3.689 -4.718) 5.989 11.903 ( 0.000 7.100 -3.334) 7.844 12.364 ( 0.000 2.627 -3.280) 4.203 12.456 ( 0.000 -1.205 6.254) 6.369 12.778 ( 0.000 15.172 0.864) 15.196 13.238 ( 0.000 -4.588 5.830) 7.419 13.927 ( 0.000 6.248 9.881) 11.691 14.657 ( 0.000 -7.557 -1.181) 7.648 14.884 ( 0.000 -16.111 14.046) 21.374 15.346 ( 0.000 -15.477 -1.585) 15.558 18.860 ( 0.000 13.352 -0.860) 13.380 18.869 ( 0.000 13.202 0.146) 13.203 18.977 ( 0.000 16.347 -2.133) 16.486 19.573 ( 0.000 20.443 -23.167) 30.897 20.207 ( 0.000 -1.679 -1.023) 1.966 20.345 ( 0.000 -3.136 -0.609) 3.194 20.976 ( 0.000 -0.412 -5.617) 5.632 21.086 ( 0.000 -5.865 -3.669) 6.918 21.953 ( 0.000 1.045 0.969) 1.424 22.065 ( 0.000 -0.717 -0.904) 1.154 22.528 ( 0.000 0.539 -1.546) 1.637 22.644 ( 0.000 -1.577 -3.338) 3.691 23.138 ( 0.000 0.286 11.711) 11.715 23.379 ( 0.000 1.864 6.841) 7.090 23.415 ( 0.000 -9.204 10.495) 13.959 24.030 ( 0.000 -14.233 -2.675) 14.482 ======================= Grid point 101 (38/75) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 12.945 16.342 20.804) 29.453 1.972 ( 13.391 15.415 18.484) 27.543 2.578 ( -9.173 9.232 12.657) 18.154 2.676 ( -14.923 16.332 8.906) 23.849 3.034 ( 5.313 11.685 10.690) 16.705 3.132 ( 2.933 9.745 2.057) 10.383 3.262 ( 1.224 3.733 3.635) 5.352 3.362 ( -5.579 2.924 -2.581) 6.807 3.518 ( 0.978 6.955 -4.306) 8.238 3.561 ( 2.752 -1.850 8.142) 8.791 3.664 ( 2.482 1.074 1.007) 2.886 3.782 ( 1.011 12.383 -9.949) 15.917 4.004 ( -12.377 -1.344 -2.518) 12.702 4.162 ( 6.250 -7.225 -8.051) 12.494 4.278 ( 9.535 -1.734 1.240) 9.770 4.492 ( 0.770 -1.755 -2.587) 3.219 4.564 ( 3.574 -6.948 -1.556) 7.967 4.772 ( -1.270 -8.290 -2.656) 8.798 4.840 ( -7.590 5.098 -2.113) 9.385 4.920 ( -1.535 1.329 -5.466) 5.831 5.055 ( -1.631 -0.218 -5.656) 5.891 5.160 ( -8.499 4.650 -1.806) 9.856 5.337 ( 0.675 6.348 -10.520) 12.306 5.362 ( 0.737 -2.343 -1.889) 3.099 5.530 ( 3.693 0.243 -4.825) 6.081 5.706 ( -2.371 8.795 -6.218) 11.029 5.863 ( 2.344 0.038 -2.706) 3.580 6.090 ( -9.102 6.023 4.536) 11.819 6.394 ( 2.632 6.350 -1.168) 6.973 6.431 ( 1.813 3.859 1.709) 4.594 6.623 ( 8.463 13.064 5.862) 16.633 6.868 ( -4.063 7.316 2.392) 8.703 6.889 ( 0.145 -9.538 -6.626) 11.615 7.035 ( 0.827 -4.388 -2.338) 5.041 7.198 ( 0.184 0.016 -3.350) 3.355 7.243 ( -0.802 -1.854 -4.803) 5.211 7.382 ( 0.983 0.214 -2.115) 2.342 7.589 ( -6.664 -2.979 -1.161) 7.391 7.724 ( 3.532 -7.085 -4.037) 8.887 7.845 ( -1.461 -5.061 -1.039) 5.369 7.960 ( 0.965 3.985 7.602) 8.637 8.213 ( -6.133 -1.871 5.913) 8.722 8.372 ( 7.387 -3.866 -2.252) 8.636 8.451 ( 6.695 -3.749 2.274) 8.003 8.595 ( 5.447 -8.321 -4.019) 10.727 8.739 ( -2.240 -1.488 -0.204) 2.697 8.767 ( -1.886 -11.209 -3.420) 11.870 8.893 ( -5.034 -6.811 -1.224) 8.557 9.517 ( -1.095 7.011 -1.841) 7.331 9.553 ( -1.009 9.319 -5.152) 10.696 10.569 ( 4.680 -9.896 -6.208) 12.585 10.616 ( 3.767 -7.869 -5.749) 10.448 10.797 ( 0.703 2.245 -2.206) 3.225 10.858 ( -1.502 4.797 -2.880) 5.793 11.104 ( -1.041 -6.769 3.050) 7.497 11.250 ( -4.814 -2.086 2.486) 5.806 11.803 ( 1.904 3.571 -7.076) 8.151 11.815 ( 2.572 2.979 -7.069) 8.091 11.917 ( 5.887 6.483 -0.770) 8.790 12.023 ( 7.898 7.784 -0.904) 11.126 12.298 ( -3.808 0.914 -4.489) 5.957 12.509 ( 1.966 4.120 0.761) 4.628 12.674 ( -5.869 6.833 7.623) 11.800 13.091 ( -11.784 -4.666 5.862) 13.964 14.025 ( 7.719 6.053 10.259) 14.194 14.466 ( -11.508 -1.613 8.105) 14.168 15.045 ( 8.986 -17.748 4.171) 20.326 15.313 ( -3.039 -16.065 -1.311) 16.403 18.856 ( -0.378 13.072 -0.467) 13.085 18.858 ( -0.568 13.221 -0.123) 13.234 19.033 ( 4.759 17.251 -3.206) 18.180 19.412 ( -11.347 20.532 -15.252) 27.981 20.249 ( 3.688 -1.191 -0.325) 3.889 20.407 ( 1.807 -1.785 0.150) 2.545 20.871 ( -1.762 -4.175 -3.811) 5.921 21.111 ( -3.201 -6.198 -7.165) 10.001 22.023 ( 6.956 1.689 -0.527) 7.178 22.169 ( 7.777 -1.064 -3.604) 8.637 22.435 ( -7.816 0.727 -1.674) 8.026 22.549 ( -7.557 -1.518 -3.473) 8.454 23.165 ( 3.089 1.684 10.772) 11.332 23.299 ( -2.181 1.350 7.888) 8.294 23.646 ( 12.323 -10.530 6.005) 17.286 23.997 ( -3.208 -14.316 -1.280) 14.727 ======================= Grid point 102 (39/75) ======================= q-point: (-0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -8.365 13.337 16.403) 22.736 2.251 ( 8.365 13.337 16.403) 22.736 2.334 ( -7.366 14.165 15.041) 21.935 2.334 ( 7.366 14.165 15.041) 21.935 3.180 ( -7.487 2.960 -1.211) 8.141 3.180 ( 7.487 2.960 -1.211) 8.141 3.227 ( -4.784 7.357 0.022) 8.776 3.227 ( 4.784 7.357 0.022) 8.776 3.617 ( -7.176 -0.705 -4.418) 8.456 3.617 ( 7.176 -0.705 -4.418) 8.456 3.682 ( -6.225 2.245 -0.332) 6.625 3.682 ( 6.225 2.245 -0.332) 6.625 4.056 ( -12.547 4.641 3.966) 13.954 4.056 ( 12.547 4.641 3.966) 13.954 4.503 ( -5.814 -3.503 2.179) 7.129 4.503 ( 5.814 -3.503 2.179) 7.129 4.651 ( -7.197 -2.323 -4.634) 8.870 4.651 ( 7.197 -2.323 -4.634) 8.870 4.789 ( -5.842 0.062 -5.001) 7.691 4.789 ( 5.842 0.062 -5.001) 7.691 5.053 ( -2.408 2.013 -3.036) 4.366 5.053 ( 2.408 2.013 -3.036) 4.366 5.401 ( -2.347 3.879 -7.523) 8.783 5.401 ( 2.347 3.879 -7.523) 8.783 5.593 ( -4.636 7.029 -5.959) 10.316 5.593 ( 4.636 7.029 -5.959) 10.316 5.938 ( -4.727 1.808 0.089) 5.062 5.938 ( 4.727 1.808 0.089) 5.062 6.451 ( -1.244 6.297 1.765) 6.657 6.451 ( 1.244 6.297 1.765) 6.657 6.747 ( -5.174 7.029 2.296) 9.025 6.747 ( 5.174 7.029 2.296) 9.025 6.980 ( -5.359 -2.132 -4.470) 7.297 6.980 ( 5.359 -2.132 -4.470) 7.297 7.224 ( -1.669 -3.538 -2.554) 4.672 7.224 ( 1.669 -3.538 -2.554) 4.672 7.447 ( -5.073 -4.643 0.732) 6.916 7.447 ( 5.073 -4.643 0.732) 6.916 7.784 ( -2.678 -4.259 -3.409) 6.078 7.784 ( 2.678 -4.259 -3.409) 6.078 8.066 ( -6.954 1.286 6.118) 9.351 8.066 ( 6.954 1.286 6.118) 9.351 8.508 ( -3.358 -0.862 2.264) 4.141 8.508 ( 3.358 -0.862 2.264) 4.141 8.711 ( -3.250 -9.770 -3.517) 10.880 8.711 ( 3.250 -9.770 -3.517) 10.880 8.756 ( -6.206 -9.027 -4.815) 11.966 8.756 ( 6.206 -9.027 -4.815) 11.966 9.517 ( -1.300 8.831 -2.573) 9.289 9.517 ( 1.300 8.831 -2.573) 9.289 10.652 ( -1.589 -10.375 -7.341) 12.808 10.652 ( 1.589 -10.375 -7.341) 12.808 10.822 ( -1.500 3.366 -2.341) 4.365 10.822 ( 1.500 3.366 -2.341) 4.365 11.137 ( -4.222 -4.700 2.306) 6.726 11.137 ( 4.222 -4.700 2.306) 6.726 11.841 ( -0.706 5.066 -7.796) 9.324 11.841 ( 0.706 5.066 -7.796) 9.324 12.063 ( -5.549 6.518 0.640) 8.584 12.063 ( 5.549 6.518 0.640) 8.584 12.354 ( -9.956 7.758 -2.911) 12.954 12.354 ( 9.956 7.758 -2.911) 12.954 12.799 ( -12.923 -5.089 8.328) 16.194 12.799 ( 12.923 -5.089 8.328) 16.194 14.225 ( -10.186 4.321 10.610) 15.330 14.225 ( 10.186 4.321 10.610) 15.330 15.213 ( -6.122 -17.373 -0.032) 18.421 15.213 ( 6.122 -17.373 -0.032) 18.421 18.851 ( -0.078 13.024 -0.231) 13.026 18.851 ( 0.078 13.024 -0.231) 13.026 19.181 ( -8.785 19.262 -6.995) 22.296 19.181 ( 8.785 19.262 -6.995) 22.296 20.353 ( -5.057 -0.665 1.419) 5.294 20.353 ( 5.057 -0.665 1.419) 5.294 20.965 ( -7.977 -6.787 -6.332) 12.239 20.965 ( 7.977 -6.787 -6.332) 12.239 22.222 ( -9.994 1.481 -2.612) 10.436 22.222 ( 9.994 1.481 -2.612) 10.436 22.363 ( -8.781 -1.396 -4.088) 9.786 22.363 ( 8.781 -1.396 -4.088) 9.786 23.244 ( -3.258 2.372 8.649) 9.542 23.244 ( 3.258 2.372 8.649) 9.542 23.876 ( -8.044 -13.563 1.868) 15.879 23.876 ( 8.044 -13.563 1.868) 15.879 ======================= Grid point 105 (40/75) ======================= q-point: ( 0.00 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 0.000 19.411 13.113) 23.425 2.166 ( 0.000 19.863 17.900) 26.739 2.778 ( 0.000 -0.119 8.182) 8.183 2.925 ( 0.000 -11.240 8.577) 14.138 3.033 ( 0.000 -2.926 6.498) 7.126 3.290 ( 0.000 6.406 13.353) 14.810 3.404 ( 0.000 -5.018 8.613) 9.968 3.437 ( 0.000 18.771 4.080) 19.209 3.693 ( 0.000 14.581 4.993) 15.412 3.731 ( 0.000 9.530 1.357) 9.626 3.731 ( 0.000 4.587 0.928) 4.680 3.928 ( 0.000 1.565 -0.350) 1.604 4.004 ( 0.000 -2.128 -15.037) 15.187 4.073 ( 0.000 4.901 -7.076) 8.608 4.288 ( 0.000 -10.298 -1.254) 10.374 4.291 ( 0.000 -5.211 -3.351) 6.195 4.390 ( 0.000 2.600 -8.689) 9.070 4.589 ( 0.000 -7.199 -3.751) 8.118 4.956 ( 0.000 2.818 -1.539) 3.211 5.000 ( 0.000 -2.765 -1.418) 3.108 5.034 ( 0.000 -2.895 -8.663) 9.134 5.239 ( 0.000 -10.204 2.090) 10.416 5.356 ( 0.000 0.895 -4.398) 4.488 5.432 ( 0.000 -0.225 -8.157) 8.160 5.471 ( 0.000 14.385 -8.689) 16.806 5.827 ( 0.000 0.379 -5.734) 5.747 5.934 ( 0.000 13.548 -11.891) 18.026 6.361 ( 0.000 -4.875 -5.361) 7.246 6.370 ( 0.000 3.926 0.064) 3.927 6.575 ( 0.000 -1.600 -4.192) 4.487 6.661 ( 0.000 13.631 -1.755) 13.743 6.824 ( 0.000 2.341 1.419) 2.738 6.901 ( 0.000 -0.501 3.823) 3.855 7.080 ( 0.000 6.910 3.954) 7.962 7.144 ( 0.000 -5.199 -1.265) 5.351 7.196 ( 0.000 -1.792 -4.132) 4.504 7.415 ( 0.000 -9.589 -3.949) 10.371 7.535 ( 0.000 -12.678 2.230) 12.873 7.635 ( 0.000 10.995 -7.556) 13.341 7.826 ( 0.000 1.282 1.371) 1.877 8.085 ( 0.000 4.329 4.729) 6.411 8.109 ( 0.000 -6.057 -3.868) 7.187 8.144 ( 0.000 -6.906 4.161) 8.063 8.384 ( 0.000 -1.364 2.158) 2.553 8.421 ( 0.000 -1.828 -0.417) 1.875 8.524 ( 0.000 -12.557 -0.202) 12.559 8.796 ( 0.000 1.278 2.916) 3.184 8.870 ( 0.000 -3.461 1.090) 3.629 9.709 ( 0.000 11.234 -1.854) 11.386 9.753 ( 0.000 10.527 -6.497) 12.370 10.288 ( 0.000 -11.764 -3.371) 12.238 10.365 ( 0.000 -14.485 -4.044) 15.039 10.839 ( 0.000 3.367 -1.137) 3.554 10.984 ( 0.000 -2.912 2.368) 3.754 11.026 ( 0.000 6.403 -3.535) 7.314 11.290 ( 0.000 -3.950 -1.176) 4.121 11.800 ( 0.000 1.759 -1.774) 2.498 11.824 ( 0.000 1.142 -4.780) 4.915 11.950 ( 0.000 5.609 -2.799) 6.268 12.027 ( 0.000 4.485 -3.444) 5.655 12.389 ( 0.000 -0.363 -2.026) 2.059 12.392 ( 0.000 -3.502 7.703) 8.462 13.028 ( 0.000 8.925 0.802) 8.961 13.166 ( 0.000 -2.539 7.372) 7.797 14.081 ( 0.000 9.518 5.915) 11.207 14.487 ( 0.000 -9.767 -0.073) 9.768 14.711 ( 0.000 -1.722 9.620) 9.773 15.042 ( 0.000 -14.985 0.520) 14.994 19.125 ( 0.000 12.007 0.026) 12.007 19.148 ( 0.000 15.395 -1.993) 15.524 19.246 ( 0.000 9.786 -1.980) 9.984 19.685 ( 0.000 -6.559 -10.196) 12.123 20.267 ( 0.000 5.446 -9.738) 11.157 20.300 ( 0.000 -0.883 -2.488) 2.640 20.958 ( 0.000 -1.355 -7.485) 7.606 20.975 ( 0.000 -4.592 -5.377) 7.071 21.979 ( 0.000 1.634 0.684) 1.772 22.045 ( 0.000 -1.370 -0.412) 1.431 22.544 ( 0.000 1.138 -1.633) 1.991 22.608 ( 0.000 -1.943 -2.791) 3.401 23.148 ( 0.000 0.829 12.619) 12.646 23.263 ( 0.000 -6.061 13.593) 14.883 23.445 ( 0.000 5.023 4.545) 6.774 23.775 ( 0.000 -11.759 -0.374) 11.765 ======================= Grid point 106 (41/75) ======================= q-point: ( 0.25 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 10.025 17.824 15.523) 25.674 2.303 ( 10.383 17.890 13.117) 24.493 2.778 ( -2.874 8.728 9.953) 13.546 2.888 ( -5.348 -0.206 6.906) 8.737 2.969 ( -3.995 -6.102 6.329) 9.656 3.160 ( -5.718 -3.953 9.004) 11.375 3.309 ( -2.115 -5.692 9.735) 11.474 3.383 ( -16.091 -2.693 4.786) 17.003 3.566 ( 4.098 12.312 4.735) 13.813 3.778 ( -0.386 11.343 -4.796) 12.321 3.811 ( 1.778 10.114 -7.265) 12.579 3.983 ( -0.884 -0.698 -8.130) 8.208 4.050 ( -0.890 4.640 0.157) 4.728 4.065 ( -0.471 5.277 -7.243) 8.974 4.208 ( 10.341 -1.843 2.546) 10.808 4.391 ( 5.147 -9.297 -1.833) 10.783 4.501 ( 6.449 -0.271 -4.515) 7.877 4.612 ( -0.358 -8.019 -2.500) 8.408 4.857 ( -5.150 -0.020 -6.226) 8.080 4.918 ( -8.671 -2.591 -5.592) 10.638 5.109 ( 4.799 4.019 -0.312) 6.268 5.292 ( 2.421 -0.028 -0.933) 2.594 5.327 ( 0.618 4.301 -5.559) 7.056 5.453 ( 1.282 3.102 -6.118) 6.978 5.563 ( 6.633 6.724 -7.944) 12.342 5.855 ( 2.005 -1.085 -7.036) 7.396 5.908 ( -4.100 11.865 -7.875) 14.819 6.177 ( -12.507 2.058 1.976) 12.829 6.424 ( 4.869 -1.230 -3.966) 6.399 6.509 ( 2.183 -0.087 -7.602) 7.910 6.738 ( -4.982 -0.565 -1.424) 5.212 6.880 ( 3.341 3.184 0.495) 4.642 6.934 ( 3.572 5.549 2.595) 7.091 7.019 ( 0.701 2.987 1.720) 3.517 7.148 ( -1.254 -4.043 0.873) 4.322 7.249 ( 3.606 -2.032 -1.845) 4.532 7.386 ( -4.304 3.255 0.298) 5.404 7.442 ( -6.118 -9.785 0.115) 11.541 7.643 ( 1.998 -0.173 -8.121) 8.365 7.807 ( -2.784 -1.219 -1.536) 3.405 8.023 ( 0.851 3.216 5.167) 6.146 8.154 ( -0.319 -3.095 5.272) 6.122 8.281 ( 8.376 -5.319 -1.151) 9.988 8.383 ( 2.255 -6.250 -0.919) 6.708 8.478 ( 2.597 -2.944 0.507) 3.958 8.533 ( 1.360 -8.466 -0.576) 8.594 8.728 ( -5.814 -0.170 1.228) 5.945 8.795 ( -5.932 -3.410 0.299) 6.849 9.702 ( 0.317 12.064 -2.563) 12.337 9.762 ( -0.325 12.259 -4.795) 13.167 10.311 ( 2.334 -14.780 -4.290) 15.566 10.381 ( 0.686 -15.523 -4.478) 16.171 10.854 ( 1.435 3.544 -1.402) 4.072 10.980 ( -3.317 6.787 -3.647) 8.389 11.001 ( 1.530 -3.880 1.834) 4.556 11.206 ( -6.306 -3.659 -1.193) 7.388 11.862 ( 5.021 3.350 -3.552) 7.003 11.902 ( 5.623 3.492 -5.575) 8.654 12.017 ( 4.882 5.300 -4.224) 8.353 12.169 ( 11.460 5.442 1.189) 12.742 12.287 ( -6.001 -1.158 -2.210) 6.499 12.463 ( 5.109 -4.926 7.595) 10.394 12.852 ( -14.210 7.450 3.142) 16.349 13.008 ( -12.727 -3.538 7.085) 14.990 14.183 ( 7.754 9.971 6.240) 14.088 14.479 ( -2.478 2.130 3.629) 4.884 14.751 ( 4.420 -11.515 5.312) 13.429 15.000 ( -3.832 -15.495 0.655) 15.976 19.117 ( -0.294 12.716 -0.270) 12.722 19.139 ( -0.793 15.110 -1.586) 15.214 19.296 ( 4.284 7.999 -2.957) 9.544 19.589 ( -7.291 -2.022 -8.839) 11.636 20.286 ( 3.605 4.588 -4.006) 7.078 20.411 ( 5.634 1.983 -5.099) 7.853 20.787 ( -7.184 -3.170 -3.092) 8.439 20.971 ( -5.424 -8.019 -7.532) 12.266 22.062 ( 7.195 2.150 -1.094) 7.589 22.142 ( 7.519 -1.693 -2.695) 8.165 22.454 ( -7.445 1.247 -1.960) 7.799 22.516 ( -7.322 -1.765 -2.992) 8.104 23.207 ( 4.948 2.665 11.261) 12.585 23.329 ( 2.649 0.295 8.616) 9.019 23.487 ( 4.627 -3.800 7.438) 9.549 23.738 ( -3.398 -11.915 1.342) 12.463 ======================= Grid point 107 (42/75) ======================= q-point: (-0.50 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( -5.089 15.486 13.266) 21.016 2.532 ( 5.089 15.486 13.266) 21.016 2.613 ( -5.407 14.435 11.502) 19.233 2.613 ( 5.407 14.435 11.502) 19.233 3.060 ( -10.532 -9.558 0.206) 14.224 3.060 ( 10.532 -9.558 0.206) 14.224 3.222 ( -5.761 -12.705 10.382) 17.390 3.222 ( 5.761 -12.705 10.382) 17.390 3.661 ( -5.815 10.128 -3.361) 12.152 3.661 ( 5.815 10.128 -3.361) 12.152 3.891 ( -5.148 10.312 -6.507) 13.235 3.891 ( 5.148 10.312 -6.507) 13.235 4.084 ( -2.193 -0.557 -2.068) 3.065 4.084 ( 2.193 -0.557 -2.068) 3.065 4.438 ( -4.965 -4.767 0.265) 6.888 4.438 ( 4.965 -4.767 0.265) 6.888 4.596 ( -1.366 0.604 -1.769) 2.315 4.596 ( 1.366 0.604 -1.769) 2.315 4.765 ( -2.491 -3.545 -5.828) 7.262 4.765 ( 2.491 -3.545 -5.828) 7.262 5.214 ( -5.036 11.405 -2.500) 12.716 5.214 ( 5.036 11.405 -2.500) 12.716 5.446 ( -3.523 -0.032 -3.212) 4.768 5.446 ( 3.523 -0.032 -3.212) 4.768 5.728 ( -8.870 7.630 -9.031) 14.780 5.728 ( 8.870 7.630 -9.031) 14.780 5.954 ( -6.786 -0.588 -2.390) 7.219 5.954 ( 6.786 -0.588 -2.390) 7.219 6.547 ( -5.298 3.711 -2.584) 6.966 6.547 ( 5.298 3.711 -2.584) 6.966 6.728 ( -8.547 -5.128 -3.338) 10.512 6.728 ( 8.547 -5.128 -3.338) 10.512 7.049 ( -3.459 1.669 2.627) 4.653 7.049 ( 3.459 1.669 2.627) 4.653 7.217 ( -8.692 0.043 1.261) 8.783 7.217 ( 8.692 0.043 1.261) 8.783 7.335 ( -3.883 1.487 -0.916) 4.258 7.335 ( 3.883 1.487 -0.916) 4.258 7.719 ( -4.364 -4.205 -4.914) 7.802 7.719 ( 4.364 -4.205 -4.914) 7.802 8.096 ( -4.200 2.412 6.223) 7.886 8.096 ( 4.200 2.412 6.223) 7.886 8.421 ( -2.423 -13.389 -1.344) 13.672 8.421 ( 2.423 -13.389 -1.344) 13.672 8.535 ( -4.706 0.964 0.914) 4.890 8.535 ( 4.706 0.964 0.914) 4.890 8.661 ( -4.537 -3.937 -2.048) 6.347 8.661 ( 4.537 -3.937 -2.048) 6.347 9.731 ( -1.951 13.356 -3.128) 13.856 9.731 ( 1.951 13.356 -3.128) 13.856 10.369 ( -2.004 -17.019 -5.065) 17.869 10.369 ( 2.004 -17.019 -5.065) 17.869 10.904 ( -3.091 4.692 -2.451) 6.130 10.904 ( 3.091 4.692 -2.451) 6.130 11.071 ( -5.045 -3.218 -0.063) 5.984 11.071 ( 5.045 -3.218 -0.063) 5.984 11.962 ( -2.140 6.943 -6.342) 9.644 11.962 ( 2.140 6.943 -6.342) 9.644 12.134 ( -6.628 0.598 -2.490) 7.105 12.134 ( 6.628 0.598 -2.490) 7.105 12.486 ( -15.894 5.746 2.459) 17.079 12.486 ( 15.894 5.746 2.459) 17.079 12.693 ( -13.635 -5.539 9.099) 17.303 12.693 ( 13.635 -5.539 9.099) 17.303 14.361 ( -7.571 9.582 6.413) 13.793 14.361 ( 7.571 9.582 6.413) 13.793 14.883 ( -6.427 -16.212 1.464) 17.501 14.883 ( 6.427 -16.212 1.464) 17.501 19.121 ( -0.658 13.942 -0.871) 13.985 19.121 ( 0.658 13.942 -0.871) 13.985 19.423 ( -7.083 4.140 -5.623) 9.947 19.423 ( 7.083 4.140 -5.623) 9.947 20.402 ( -5.629 6.571 -1.746) 8.826 20.402 ( 5.629 6.571 -1.746) 8.826 20.802 ( -7.599 -9.943 -6.009) 13.883 20.802 ( 7.599 -9.943 -6.009) 13.883 22.255 ( -9.520 1.914 -2.750) 10.093 22.255 ( 9.520 1.914 -2.750) 10.093 22.332 ( -8.849 -1.813 -3.683) 9.755 22.332 ( 8.849 -1.813 -3.683) 9.755 23.312 ( -3.572 4.767 8.223) 10.154 23.312 ( 3.572 4.767 8.223) 10.154 23.626 ( -6.550 -11.562 5.506) 14.384 23.626 ( 6.550 -11.562 5.506) 14.384 ======================= Grid point 110 (43/75) ======================= q-point: ( 0.00 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 0.000 -2.693 10.460) 10.801 2.450 ( 0.000 2.693 10.460) 10.801 2.672 ( 0.000 -4.833 10.333) 11.408 2.672 ( 0.000 4.833 10.333) 11.408 3.140 ( 0.000 -10.246 10.904) 14.962 3.140 ( 0.000 10.246 10.904) 14.962 3.597 ( 0.000 -12.017 9.652) 15.413 3.597 ( 0.000 12.017 9.652) 15.413 3.718 ( 0.000 -9.077 5.599) 10.665 3.718 ( 0.000 9.077 5.599) 10.665 3.926 ( 0.000 -2.252 -13.822) 14.004 3.926 ( 0.000 2.252 -13.822) 14.004 4.107 ( 0.000 -11.551 -4.039) 12.237 4.107 ( 0.000 11.551 -4.039) 12.237 4.167 ( 0.000 -1.931 0.254) 1.948 4.167 ( 0.000 1.931 0.254) 1.948 4.474 ( 0.000 -4.883 -7.079) 8.600 4.474 ( 0.000 4.883 -7.079) 8.600 4.969 ( 0.000 -0.727 -5.216) 5.266 4.969 ( 0.000 0.727 -5.216) 5.266 5.061 ( 0.000 -6.866 2.179) 7.204 5.061 ( 0.000 6.866 2.179) 7.204 5.395 ( 0.000 -2.759 -6.262) 6.843 5.395 ( 0.000 2.759 -6.262) 6.843 5.741 ( 0.000 -10.047 -10.108) 14.252 5.741 ( 0.000 10.047 -10.108) 14.252 6.203 ( 0.000 -11.829 -9.169) 14.967 6.203 ( 0.000 11.829 -9.169) 14.967 6.453 ( 0.000 -6.018 -6.646) 8.966 6.453 ( 0.000 6.018 -6.646) 8.966 6.846 ( 0.000 -3.572 2.776) 4.523 6.846 ( 0.000 3.572 2.776) 4.523 7.004 ( 0.000 -9.091 0.057) 9.092 7.004 ( 0.000 9.091 0.057) 9.092 7.184 ( 0.000 -3.949 -1.375) 4.181 7.184 ( 0.000 3.949 -1.375) 4.181 7.327 ( 0.000 -5.866 1.971) 6.188 7.327 ( 0.000 5.866 1.971) 6.188 7.800 ( 0.000 -4.436 -1.527) 4.692 7.800 ( 0.000 4.436 -1.527) 4.692 8.058 ( 0.000 -0.917 -1.626) 1.866 8.058 ( 0.000 0.917 -1.626) 1.866 8.217 ( 0.000 -10.110 3.417) 10.672 8.217 ( 0.000 10.110 3.417) 10.672 8.426 ( 0.000 -1.480 1.915) 2.421 8.426 ( 0.000 1.480 1.915) 2.421 8.822 ( 0.000 -1.656 2.526) 3.020 8.822 ( 0.000 1.656 2.526) 3.020 9.905 ( 0.000 -1.523 -6.177) 6.362 9.905 ( 0.000 1.523 -6.177) 6.362 10.126 ( 0.000 -2.263 -1.279) 2.599 10.126 ( 0.000 2.263 -1.279) 2.599 10.911 ( 0.000 -3.792 0.486) 3.823 10.911 ( 0.000 3.792 0.486) 3.823 11.175 ( 0.000 -7.309 -3.534) 8.119 11.175 ( 0.000 7.309 -3.534) 8.119 11.828 ( 0.000 -0.750 -2.136) 2.263 11.828 ( 0.000 0.750 -2.136) 2.263 12.044 ( 0.000 -2.905 -3.136) 4.274 12.044 ( 0.000 2.905 -3.136) 4.274 12.365 ( 0.000 -0.931 3.168) 3.302 12.365 ( 0.000 0.931 3.168) 3.302 13.127 ( 0.000 -2.313 5.606) 6.064 13.127 ( 0.000 2.313 5.606) 6.064 14.284 ( 0.000 -10.824 1.993) 11.006 14.284 ( 0.000 10.824 1.993) 11.006 14.795 ( 0.000 -9.476 4.008) 10.289 14.795 ( 0.000 9.476 4.008) 10.289 19.289 ( 0.000 -3.430 -0.866) 3.537 19.289 ( 0.000 3.430 -0.866) 3.537 19.461 ( 0.000 -14.246 -3.967) 14.788 19.461 ( 0.000 14.246 -3.967) 14.788 20.311 ( 0.000 -0.768 -6.690) 6.734 20.311 ( 0.000 0.768 -6.690) 6.734 20.935 ( 0.000 -0.342 -7.983) 7.990 20.935 ( 0.000 0.342 -7.983) 7.990 22.014 ( 0.000 -1.782 0.153) 1.789 22.014 ( 0.000 1.782 0.153) 1.789 22.572 ( 0.000 -1.720 -2.067) 2.689 22.572 ( 0.000 1.720 -2.067) 2.689 23.179 ( 0.000 -2.716 13.549) 13.818 23.179 ( 0.000 2.716 13.549) 13.818 23.577 ( 0.000 -8.527 2.025) 8.764 23.577 ( 0.000 8.527 2.025) 8.764 ======================= Grid point 112 (44/75) ======================= q-point: ( 0.25 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 8.995 -6.493 8.991) 14.279 2.548 ( 8.995 6.493 8.991) 14.279 2.726 ( 4.935 -7.371 9.756) 13.186 2.726 ( 4.935 7.371 9.756) 13.186 3.072 ( -6.054 -11.907 10.135) 16.768 3.072 ( -6.054 11.907 10.135) 16.768 3.280 ( -19.164 -6.774 8.812) 22.154 3.280 ( -19.164 6.774 8.812) 22.154 3.820 ( 2.403 -9.963 3.773) 10.921 3.820 ( 2.403 9.963 3.773) 10.921 3.898 ( -2.084 -3.587 -12.030) 12.725 3.898 ( -2.084 3.587 -12.030) 12.725 4.178 ( 4.429 -11.088 -2.787) 12.261 4.178 ( 4.429 11.088 -2.787) 12.261 4.232 ( 3.950 -4.236 -2.358) 6.254 4.232 ( 3.950 4.236 -2.358) 6.254 4.495 ( 4.386 -2.233 -3.175) 5.857 4.495 ( 4.386 2.233 -3.175) 5.857 4.871 ( -7.106 -1.696 -5.955) 9.425 4.871 ( -7.106 1.696 -5.955) 9.425 5.199 ( 9.397 -5.247 1.224) 10.832 5.199 ( 9.397 5.247 1.224) 10.832 5.428 ( 1.543 -3.499 -5.714) 6.876 5.428 ( 1.543 3.499 -5.714) 6.876 5.769 ( 2.714 -9.057 -9.356) 13.301 5.769 ( 2.714 9.057 -9.356) 13.301 6.123 ( -9.999 -8.335 -4.694) 13.838 6.123 ( -9.999 8.335 -4.694) 13.838 6.429 ( 4.253 -3.767 -8.058) 9.860 6.429 ( 4.253 3.767 -8.058) 9.860 6.833 ( -5.659 -5.784 0.280) 8.097 6.833 ( -5.659 5.784 0.280) 8.097 7.014 ( 2.914 -2.992 2.244) 4.742 7.014 ( 2.914 2.992 2.244) 4.742 7.174 ( -2.437 -4.525 0.711) 5.189 7.174 ( -2.437 4.525 0.711) 5.189 7.380 ( 6.327 -4.838 -1.668) 8.137 7.380 ( 6.327 4.838 -1.668) 8.137 7.727 ( -6.016 -6.783 -2.419) 9.384 7.727 ( -6.016 6.783 -2.419) 9.384 8.102 ( 3.721 -3.696 1.364) 5.419 8.102 ( 3.721 3.696 1.364) 5.419 8.235 ( 0.299 -3.540 3.203) 4.784 8.235 ( 0.299 3.540 3.203) 4.784 8.465 ( 3.763 -0.944 0.416) 3.902 8.465 ( 3.763 0.944 0.416) 3.902 8.746 ( -6.346 -1.829 1.340) 6.739 8.746 ( -6.346 1.829 1.340) 6.739 9.945 ( 3.359 -6.174 -5.547) 8.954 9.945 ( 3.359 6.174 -5.547) 8.954 10.101 ( -2.283 -6.201 -2.092) 6.931 10.101 ( -2.283 6.201 -2.092) 6.931 10.928 ( 1.743 -3.815 -0.158) 4.197 10.928 ( 1.743 3.815 -0.158) 4.197 11.108 ( -5.099 -6.073 -3.043) 8.493 11.108 ( -5.099 6.073 -3.043) 8.493 11.917 ( 7.093 -1.607 -3.156) 7.928 11.917 ( 7.093 1.607 -3.156) 7.928 12.138 ( 5.053 -6.168 -6.290) 10.156 12.138 ( 5.053 6.168 -6.290) 10.156 12.353 ( 1.837 -6.078 7.456) 9.793 12.353 ( 1.837 6.078 7.456) 9.793 12.949 ( -14.397 -3.209 6.133) 15.975 12.949 ( -14.397 3.209 6.133) 15.975 14.394 ( 8.463 -10.704 2.413) 13.857 14.394 ( 8.463 10.704 2.413) 13.857 14.740 ( -4.907 -9.823 3.805) 11.621 14.740 ( -4.907 9.823 3.805) 11.621 19.307 ( 1.600 -5.301 -1.327) 5.694 19.307 ( 1.600 5.301 -1.327) 5.694 19.425 ( -2.863 -12.386 -3.553) 13.200 19.425 ( -2.863 12.386 -3.553) 13.200 20.391 ( 6.922 -4.885 -5.867) 10.305 20.391 ( 6.922 4.885 -5.867) 10.305 20.819 ( -9.304 -6.423 -6.097) 12.845 20.819 ( -9.304 6.423 -6.097) 12.845 22.104 ( 7.344 -2.129 -1.833) 7.863 22.104 ( 7.344 2.129 -1.833) 7.863 22.482 ( -7.239 -1.637 -2.407) 7.803 22.482 ( -7.239 1.637 -2.407) 7.803 23.273 ( 7.200 -4.091 11.376) 14.071 23.273 ( 7.200 4.091 11.376) 14.071 23.544 ( -3.113 -7.658 3.641) 9.033 23.544 ( -3.113 7.658 3.641) 9.033 ======================= Grid point 114 (45/75) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.813 ( -8.478 -10.111 7.524) 15.189 2.813 ( 6.786 -9.786 7.524) 14.086 2.813 ( -6.786 9.786 7.524) 14.086 2.813 ( 8.478 10.111 7.524) 15.189 2.931 ( -1.555 -12.858 9.540) 16.086 2.931 ( 1.547 -12.858 9.540) 16.085 2.931 ( -1.547 12.858 9.540) 16.085 2.931 ( 1.555 12.858 9.540) 16.086 3.856 ( -1.566 -8.826 -2.849) 9.406 3.856 ( 1.534 -8.825 -2.849) 9.399 3.856 ( -1.534 8.825 -2.849) 9.399 3.856 ( 1.566 8.826 -2.849) 9.406 4.251 ( -1.837 -12.730 -3.821) 13.418 4.251 ( 1.835 -12.730 -3.821) 13.418 4.251 ( -1.835 12.730 -3.821) 13.418 4.251 ( 1.837 12.730 -3.821) 13.418 4.679 ( -8.494 -4.510 -3.841) 10.356 4.679 ( -4.823 -2.849 -3.841) 6.792 4.679 ( 4.823 2.849 -3.841) 6.792 4.679 ( 8.494 4.510 -3.841) 10.356 5.389 ( -5.970 -5.874 -2.003) 8.612 5.389 ( 5.318 -5.715 -2.003) 8.060 5.389 ( -5.318 5.715 -2.003) 8.060 5.389 ( 5.970 5.874 -2.003) 8.612 5.884 ( -8.403 -6.815 -6.638) 12.693 5.884 ( 5.281 -5.981 -6.638) 10.378 5.884 ( -5.281 5.981 -6.638) 10.378 5.884 ( 8.403 6.815 -6.638) 12.693 6.625 ( -11.022 -4.885 -3.779) 12.634 6.625 ( -5.226 0.569 -3.779) 6.474 6.625 ( 5.226 -0.569 -3.779) 6.474 6.625 ( 11.022 4.885 -3.779) 12.634 7.097 ( -3.859 -5.552 2.510) 7.212 7.097 ( 3.592 -5.506 2.510) 7.037 7.097 ( -3.592 5.506 2.510) 7.037 7.097 ( 3.859 5.552 2.510) 7.212 7.560 ( -7.029 -12.105 -3.215) 14.362 7.560 ( 3.405 -11.708 -3.215) 12.610 7.560 ( -3.405 11.708 -3.215) 12.610 7.560 ( 7.029 12.105 -3.215) 14.362 8.195 ( -2.258 -8.281 3.671) 9.336 8.195 ( 0.910 -8.217 3.671) 9.045 8.195 ( -0.910 8.217 3.671) 9.045 8.195 ( 2.258 8.281 3.671) 9.336 8.588 ( -6.561 -3.254 -0.635) 7.351 8.588 ( -2.709 -1.288 -0.635) 3.066 8.588 ( 2.709 1.288 -0.635) 3.066 8.588 ( 6.561 3.254 -0.635) 7.351 10.031 ( -2.286 -16.905 -3.919) 17.503 10.031 ( 1.607 -16.886 -3.919) 17.409 10.031 ( -1.607 16.886 -3.919) 17.409 10.031 ( 2.286 16.905 -3.919) 17.503 10.996 ( -4.426 -4.478 -1.643) 6.507 10.996 ( 4.180 -4.419 -1.643) 6.301 10.996 ( -4.180 4.419 -1.643) 6.301 10.996 ( 4.426 4.478 -1.643) 6.507 12.087 ( -6.273 -4.785 -5.245) 9.474 12.087 ( -0.569 -3.625 -5.245) 6.401 12.087 ( 0.569 3.625 -5.245) 6.401 12.087 ( 6.273 4.785 -5.245) 9.474 12.589 ( -16.287 -5.053 7.623) 18.679 12.589 ( -14.696 3.635 7.623) 16.950 12.589 ( 14.696 -3.635 7.623) 16.950 12.589 ( 16.287 5.053 7.623) 18.679 14.590 ( -7.222 -13.500 3.203) 15.642 14.590 ( 4.829 -13.230 3.203) 14.444 14.590 ( -4.829 13.230 3.203) 14.444 14.590 ( 7.222 13.500 3.203) 15.642 19.358 ( -2.825 -9.229 -2.449) 9.958 19.358 ( 2.729 -9.222 -2.449) 9.925 19.358 ( -2.729 9.222 -2.449) 9.925 19.358 ( 2.825 9.229 -2.449) 9.958 20.589 ( -8.815 -10.934 -4.901) 14.875 20.589 ( 2.761 -10.101 -4.901) 11.562 20.589 ( -2.761 10.101 -4.901) 11.562 20.589 ( 8.815 10.934 -4.901) 14.875 22.294 ( -9.242 -1.990 -3.151) 9.965 22.294 ( -9.169 1.904 -3.151) 9.880 22.294 ( 9.169 -1.904 -3.151) 9.880 22.294 ( 9.242 1.990 -3.151) 9.965 23.436 ( -5.747 -7.829 7.360) 12.186 23.436 ( 2.811 -7.417 7.360) 10.821 23.436 ( -2.811 7.417 7.360) 10.821 23.436 ( 5.747 7.829 7.360) 12.186 ======================= Grid point 135 (46/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 0.000 0.000 27.042) 27.042 2.016 ( 0.000 0.000 28.833) 28.833 2.473 ( 0.000 0.000 5.227) 5.227 2.473 ( 0.000 0.000 0.425) 0.425 2.830 ( 0.000 0.000 10.897) 10.897 2.891 ( 0.000 0.000 -8.431) 8.431 2.944 ( 0.000 0.000 -10.728) 10.728 3.213 ( 0.000 0.000 13.990) 13.990 3.297 ( 0.000 0.000 -15.106) 15.106 3.493 ( 0.000 0.000 -1.388) 1.388 3.643 ( 0.000 0.000 9.232) 9.232 3.717 ( 0.000 0.000 -0.886) 0.886 4.099 ( 0.000 0.000 1.901) 1.901 4.139 ( 0.000 0.000 2.158) 2.158 4.295 ( 0.000 0.000 -1.893) 1.893 4.469 ( 0.000 0.000 4.321) 4.321 4.646 ( 0.000 0.000 -1.408) 1.408 4.656 ( 0.000 0.000 -12.146) 12.146 4.769 ( 0.000 0.000 0.488) 0.488 4.836 ( 0.000 0.000 -14.075) 14.075 5.043 ( 0.000 0.000 2.091) 2.091 5.105 ( 0.000 0.000 -6.542) 6.542 5.192 ( 0.000 0.000 -11.080) 11.080 5.408 ( 0.000 0.000 -7.294) 7.294 5.555 ( 0.000 0.000 -0.174) 0.174 5.828 ( 0.000 0.000 10.869) 10.869 5.945 ( 0.000 0.000 11.034) 11.034 6.046 ( 0.000 0.000 6.175) 6.175 6.232 ( 0.000 0.000 2.813) 2.813 6.360 ( 0.000 0.000 11.363) 11.363 6.392 ( 0.000 0.000 0.802) 0.802 6.711 ( 0.000 0.000 1.186) 1.186 6.923 ( 0.000 0.000 -3.739) 3.739 6.933 ( 0.000 0.000 -12.100) 12.100 7.049 ( 0.000 0.000 -9.095) 9.095 7.073 ( 0.000 0.000 -9.892) 9.892 7.225 ( 0.000 0.000 -10.477) 10.477 7.335 ( 0.000 0.000 -13.858) 13.858 7.978 ( 0.000 0.000 13.314) 13.314 8.022 ( 0.000 0.000 6.502) 6.502 8.152 ( 0.000 0.000 3.851) 3.851 8.385 ( 0.000 0.000 3.196) 3.196 8.400 ( 0.000 0.000 -2.781) 2.781 8.635 ( 0.000 0.000 -1.490) 1.490 8.678 ( 0.000 0.000 -4.868) 4.868 8.760 ( 0.000 0.000 -0.543) 0.543 8.879 ( 0.000 0.000 -7.426) 7.426 9.081 ( 0.000 0.000 -3.219) 3.219 9.156 ( 0.000 0.000 4.617) 4.617 9.345 ( 0.000 0.000 -3.037) 3.037 10.415 ( 0.000 0.000 -2.137) 2.137 10.693 ( 0.000 0.000 0.902) 0.902 10.700 ( 0.000 0.000 -8.707) 8.707 10.771 ( 0.000 0.000 -1.501) 1.501 11.291 ( 0.000 0.000 7.286) 7.286 11.496 ( 0.000 0.000 -4.999) 4.999 11.505 ( 0.000 0.000 5.222) 5.222 11.591 ( 0.000 0.000 -6.770) 6.770 11.731 ( 0.000 0.000 -1.333) 1.333 11.886 ( 0.000 0.000 -5.152) 5.152 12.033 ( 0.000 0.000 2.696) 2.696 12.222 ( 0.000 0.000 -3.198) 3.198 12.906 ( 0.000 0.000 12.903) 12.903 13.382 ( 0.000 0.000 -0.974) 0.974 14.102 ( 0.000 0.000 14.251) 14.251 14.751 ( 0.000 0.000 -4.329) 4.329 15.588 ( 0.000 0.000 -2.374) 2.374 15.618 ( 0.000 0.000 -4.784) 4.784 18.543 ( 0.000 0.000 0.017) 0.017 18.549 ( 0.000 0.000 -0.119) 0.119 18.570 ( 0.000 0.000 0.057) 0.057 18.572 ( 0.000 0.000 -0.058) 0.058 20.335 ( 0.000 0.000 1.516) 1.516 20.424 ( 0.000 0.000 -0.370) 0.370 20.922 ( 0.000 0.000 -0.899) 0.899 21.128 ( 0.000 0.000 -4.580) 4.580 21.958 ( 0.000 0.000 1.226) 1.226 22.047 ( 0.000 0.000 -1.420) 1.420 22.496 ( 0.000 0.000 -0.605) 0.605 22.597 ( 0.000 0.000 -3.685) 3.685 23.384 ( 0.000 0.000 12.470) 12.470 23.527 ( 0.000 0.000 6.588) 6.588 23.667 ( 0.000 0.000 -0.129) 0.129 24.201 ( 0.000 0.000 -12.341) 12.341 ======================= Grid point 136 (47/75) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 6.893 0.000 23.729) 24.709 2.193 ( 13.815 0.000 25.117) 28.666 2.342 ( -7.631 0.000 9.305) 12.034 2.567 ( 4.460 0.000 -1.700) 4.773 2.745 ( -7.647 0.000 13.480) 15.498 2.794 ( -5.502 0.000 -6.682) 8.656 3.028 ( 4.671 0.000 -11.922) 12.805 3.145 ( -4.413 0.000 -0.888) 4.501 3.247 ( -4.188 0.000 -14.111) 14.719 3.274 ( -9.358 0.000 -7.848) 12.213 3.752 ( 6.748 0.000 13.065) 14.705 3.963 ( 14.158 0.000 9.167) 16.866 4.180 ( 6.647 0.000 2.060) 6.958 4.235 ( 5.019 0.000 7.223) 8.796 4.390 ( 8.641 0.000 -5.613) 10.304 4.479 ( -2.401 0.000 3.306) 4.086 4.637 ( 2.953 0.000 -6.586) 7.217 4.646 ( 3.502 0.000 -6.110) 7.043 4.814 ( -4.820 0.000 -3.722) 6.090 4.842 ( 4.240 0.000 -6.384) 7.664 5.003 ( -4.780 0.000 7.098) 8.557 5.028 ( -5.808 0.000 -6.204) 8.498 5.140 ( -4.487 0.000 -10.196) 11.140 5.313 ( -8.034 0.000 -4.404) 9.161 5.393 ( -11.352 0.000 -1.621) 11.467 5.593 ( -12.849 0.000 4.220) 13.525 5.956 ( 1.016 0.000 10.562) 10.611 6.027 ( -1.583 0.000 7.193) 7.365 6.261 ( 2.360 0.000 2.458) 3.408 6.373 ( -1.746 0.000 1.098) 2.062 6.473 ( 5.993 0.000 4.557) 7.529 6.680 ( -2.383 0.000 2.566) 3.502 6.945 ( 1.893 0.000 -4.674) 5.043 7.034 ( -1.332 0.000 -8.409) 8.514 7.044 ( 7.158 0.000 -11.647) 13.671 7.132 ( 3.517 0.000 -9.291) 9.935 7.250 ( 2.687 0.000 -7.272) 7.753 7.357 ( 0.608 0.000 -12.622) 12.636 8.016 ( -0.507 0.000 4.971) 4.997 8.034 ( 4.811 0.000 12.062) 12.986 8.111 ( -3.111 0.000 3.329) 4.557 8.310 ( -5.755 0.000 5.465) 7.936 8.425 ( 3.709 0.000 -1.825) 4.134 8.686 ( 3.677 0.000 -3.379) 4.994 8.699 ( -4.818 0.000 -0.437) 4.838 8.766 ( 7.835 0.000 -4.931) 9.257 8.845 ( -2.798 0.000 -6.944) 7.487 9.106 ( -1.001 0.000 -6.212) 6.292 9.191 ( 2.814 0.000 3.713) 4.659 9.321 ( -2.092 0.000 -1.456) 2.548 10.451 ( 3.243 0.000 -3.290) 4.620 10.651 ( -4.036 0.000 -7.748) 8.736 10.728 ( 3.323 0.000 0.954) 3.457 10.816 ( 2.304 0.000 -0.714) 2.412 11.333 ( 4.310 0.000 2.684) 5.077 11.506 ( 0.288 0.000 -5.992) 5.999 11.540 ( 2.895 0.000 4.285) 5.171 11.595 ( 0.940 0.000 -4.752) 4.844 11.694 ( -2.994 0.000 0.082) 2.995 11.823 ( -5.508 0.000 -4.259) 6.962 12.069 ( 2.897 0.000 1.223) 3.145 12.199 ( -1.978 0.000 -2.621) 3.283 12.937 ( 3.237 0.000 11.136) 11.597 13.268 ( -8.936 0.000 1.532) 9.066 14.205 ( 8.374 0.000 12.852) 15.339 14.656 ( -8.328 0.000 1.275) 8.425 15.558 ( -0.900 0.000 -3.876) 3.979 15.614 ( -1.243 0.000 -5.095) 5.244 18.544 ( 0.066 0.000 -0.039) 0.077 18.549 ( -0.036 0.000 -0.174) 0.177 18.569 ( -0.004 0.000 0.109) 0.109 18.573 ( -0.019 0.000 0.001) 0.019 20.361 ( 3.348 0.000 2.628) 4.256 20.504 ( 3.639 0.000 0.693) 3.704 20.869 ( -1.580 0.000 -2.221) 2.726 21.101 ( -3.910 0.000 -6.352) 7.458 21.998 ( 4.373 0.000 0.757) 4.438 22.107 ( 4.727 0.000 -3.074) 5.638 22.404 ( -7.306 0.000 -0.407) 7.317 22.503 ( -7.714 0.000 -3.550) 8.491 23.367 ( 0.204 0.000 11.278) 11.280 23.458 ( -2.728 0.000 7.485) 7.967 23.876 ( 12.161 0.000 -2.068) 12.335 24.193 ( -1.536 0.000 -10.325) 10.439 ======================= Grid point 137 (48/75) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -9.544 0.000 16.515) 19.075 2.147 ( 9.544 0.000 16.515) 19.075 2.510 ( -13.389 0.000 19.405) 23.576 2.510 ( 13.389 0.000 19.405) 23.576 2.675 ( -5.291 0.000 -4.174) 6.740 2.675 ( 5.291 0.000 -4.174) 6.740 3.126 ( -3.404 0.000 -11.200) 11.706 3.126 ( 3.404 0.000 -11.200) 11.706 3.137 ( -5.278 0.000 -13.010) 14.039 3.137 ( 5.278 0.000 -13.010) 14.039 3.975 ( -10.098 0.000 6.949) 12.258 3.975 ( 10.098 0.000 6.949) 12.258 4.348 ( -7.805 0.000 2.453) 8.181 4.348 ( 7.805 0.000 2.453) 8.181 4.473 ( -12.263 0.000 15.381) 19.671 4.473 ( 12.263 0.000 15.380) 19.671 4.687 ( -4.197 0.000 -2.898) 5.100 4.687 ( 4.197 0.000 -2.898) 5.100 4.792 ( -8.447 0.000 -6.757) 10.817 4.792 ( 8.447 0.000 -6.757) 10.817 5.010 ( -13.964 0.000 1.803) 14.080 5.010 ( 13.964 0.000 1.803) 14.080 5.020 ( -5.404 0.000 -8.083) 9.722 5.020 ( 5.404 0.000 -8.083) 9.722 5.382 ( -6.914 0.000 -6.746) 9.659 5.382 ( 6.914 0.000 -6.746) 9.659 5.987 ( -1.764 0.000 9.128) 9.297 5.987 ( 1.764 0.000 9.128) 9.297 6.321 ( -2.802 0.000 1.757) 3.308 6.321 ( 2.802 0.000 1.757) 3.308 6.596 ( -5.186 0.000 2.509) 5.761 6.596 ( 5.186 0.000 2.509) 5.761 6.994 ( -2.235 0.000 -6.663) 7.028 6.994 ( 2.235 0.000 -6.663) 7.028 7.153 ( -2.217 0.000 -11.013) 11.234 7.153 ( 2.217 0.000 -11.013) 11.234 7.327 ( -3.207 0.000 -6.878) 7.589 7.327 ( 3.207 0.000 -6.878) 7.589 8.038 ( -2.836 0.000 3.039) 4.157 8.038 ( 2.836 0.000 3.039) 4.157 8.167 ( -6.783 0.000 9.063) 11.320 8.167 ( 6.783 0.000 9.063) 11.320 8.561 ( -7.336 0.000 -1.037) 7.409 8.561 ( 7.336 0.000 -1.037) 7.409 8.770 ( -3.798 0.000 -5.722) 6.868 8.770 ( 3.798 0.000 -5.722) 6.868 8.978 ( -9.646 0.000 -6.521) 11.643 8.978 ( 9.646 0.000 -6.521) 11.643 9.261 ( -3.211 0.000 1.535) 3.559 9.261 ( 3.211 0.000 1.535) 3.559 10.546 ( -5.019 0.000 -5.636) 7.547 10.546 ( 5.019 0.000 -5.636) 7.547 10.809 ( -2.927 0.000 1.048) 3.109 10.809 ( 2.927 0.000 1.048) 3.109 11.458 ( -5.083 0.000 -6.045) 7.898 11.458 ( 5.083 0.000 -6.045) 7.898 11.617 ( -3.808 0.000 2.327) 4.463 11.617 ( 3.808 0.000 2.327) 4.463 11.676 ( -6.486 0.000 -2.083) 6.812 11.676 ( 6.486 0.000 -2.083) 6.812 12.140 ( -3.219 0.000 -1.023) 3.378 12.140 ( 3.219 0.000 -1.023) 3.378 13.064 ( -8.282 0.000 6.487) 10.520 13.064 ( 8.282 0.000 6.487) 10.521 14.428 ( -11.227 0.000 9.235) 14.537 14.428 ( 11.227 0.000 9.235) 14.537 15.573 ( -1.913 0.000 -5.435) 5.762 15.573 ( 1.913 0.000 -5.435) 5.762 18.547 ( -0.157 0.000 -0.150) 0.217 18.547 ( 0.157 0.000 -0.150) 0.217 18.571 ( -0.127 0.000 0.098) 0.160 18.571 ( 0.127 0.000 0.098) 0.160 20.470 ( -5.379 0.000 3.710) 6.534 20.470 ( 5.379 0.000 3.710) 6.534 20.956 ( -7.803 0.000 -6.516) 10.166 20.956 ( 7.803 0.000 -6.516) 10.166 22.137 ( -6.081 0.000 -2.136) 6.445 22.137 ( 6.081 0.000 -2.136) 6.445 22.330 ( -5.463 0.000 -2.020) 5.825 22.330 ( 5.463 0.000 -2.020) 5.825 23.403 ( -2.399 0.000 9.321) 9.625 23.403 ( 2.399 0.000 9.321) 9.625 24.099 ( -7.399 0.000 -6.219) 9.666 24.099 ( 7.399 0.000 -6.219) 9.666 ======================= Grid point 140 (49/75) ======================= q-point: ( 0.00 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 0.000 12.102 25.466) 28.196 2.063 ( 0.000 5.249 26.466) 26.982 2.646 ( 0.000 15.861 2.262) 16.021 2.666 ( 0.000 17.850 4.208) 18.339 2.843 ( 0.000 2.119 10.069) 10.290 3.031 ( 0.000 12.727 -7.142) 14.594 3.086 ( 0.000 13.861 -8.878) 16.461 3.241 ( 0.000 2.943 10.503) 10.907 3.380 ( 0.000 7.627 -13.038) 15.105 3.514 ( 0.000 2.042 -2.823) 3.484 3.608 ( 0.000 -2.716 8.149) 8.589 3.664 ( 0.000 -5.002 -0.865) 5.077 4.072 ( 0.000 -4.901 4.820) 6.874 4.097 ( 0.000 -0.663 0.598) 0.893 4.250 ( 0.000 -4.454 -0.455) 4.477 4.532 ( 0.000 1.466 0.152) 1.474 4.545 ( 0.000 -6.730 -0.858) 6.784 4.652 ( 0.000 2.002 -9.562) 9.770 4.814 ( 0.000 -1.229 -10.753) 10.823 4.844 ( 0.000 4.930 -0.450) 4.951 5.008 ( 0.000 -2.924 2.092) 3.596 5.162 ( 0.000 4.413 -6.654) 7.984 5.185 ( 0.000 -1.087 -10.302) 10.359 5.351 ( 0.000 -5.007 -7.009) 8.614 5.542 ( 0.000 -0.998 -1.226) 1.581 5.675 ( 0.000 -9.939 8.581) 13.131 5.893 ( 0.000 -4.680 8.180) 9.424 6.237 ( 0.000 12.915 4.676) 13.735 6.247 ( 0.000 1.385 0.205) 1.400 6.409 ( 0.000 4.263 10.769) 11.582 6.415 ( 0.000 1.963 1.091) 2.246 6.807 ( 0.000 9.654 2.176) 9.896 6.898 ( 0.000 -9.032 -8.927) 12.699 6.961 ( 0.000 2.848 -4.809) 5.589 6.976 ( 0.000 3.755 -10.594) 11.239 7.107 ( 0.000 -0.489 -11.145) 11.156 7.185 ( 0.000 -2.379 -6.532) 6.952 7.416 ( 0.000 6.230 -11.130) 12.755 7.944 ( 0.000 -7.204 6.096) 9.437 8.032 ( 0.000 3.523 10.122) 10.718 8.074 ( 0.000 -6.522 4.271) 7.796 8.332 ( 0.000 -6.100 -2.623) 6.640 8.401 ( 0.000 1.129 2.953) 3.162 8.543 ( 0.000 -10.867 -4.866) 11.907 8.580 ( 0.000 -4.808 0.015) 4.808 8.781 ( 0.000 1.784 1.595) 2.393 8.831 ( 0.000 -5.105 -7.862) 9.374 9.025 ( 0.000 -4.598 -2.807) 5.386 9.277 ( 0.000 9.469 1.043) 9.526 9.404 ( 0.000 5.117 -1.666) 5.382 10.444 ( 0.000 2.276 -3.181) 3.911 10.595 ( 0.000 -6.960 -4.625) 8.357 10.734 ( 0.000 1.267 -1.455) 1.929 10.778 ( 0.000 0.830 -1.536) 1.746 11.321 ( 0.000 1.718 3.504) 3.903 11.382 ( 0.000 -8.422 0.382) 8.431 11.603 ( 0.000 5.887 -0.375) 5.898 11.613 ( 0.000 2.674 -4.574) 5.298 11.755 ( 0.000 2.266 -1.129) 2.532 11.783 ( 0.000 -2.409 -2.277) 3.315 12.252 ( 0.000 3.047 -2.335) 3.839 12.264 ( 0.000 15.441 -1.444) 15.508 12.893 ( 0.000 -0.976 12.787) 12.824 13.359 ( 0.000 -2.192 -0.470) 2.242 14.112 ( 0.000 1.103 13.323) 13.369 14.716 ( 0.000 -3.489 -3.896) 5.230 15.410 ( 0.000 -15.774 1.764) 15.872 15.523 ( 0.000 -9.258 -4.382) 10.243 18.647 ( 0.000 7.550 -0.013) 7.550 18.649 ( 0.000 8.676 -0.077) 8.676 18.662 ( 0.000 11.383 -0.426) 11.391 18.784 ( 0.000 20.121 -5.815) 20.945 20.301 ( 0.000 -3.381 1.572) 3.729 20.397 ( 0.000 -2.624 -0.541) 2.680 20.914 ( 0.000 -0.865 -1.335) 1.590 21.097 ( 0.000 -3.222 -4.374) 5.432 21.962 ( 0.000 0.453 1.216) 1.297 22.047 ( 0.000 0.030 -1.324) 1.324 22.497 ( 0.000 0.043 -0.707) 0.708 22.590 ( 0.000 -0.755 -3.609) 3.687 23.383 ( 0.000 -0.077 12.059) 12.060 23.521 ( 0.000 -0.506 6.431) 6.451 23.635 ( 0.000 -3.099 1.124) 3.297 24.122 ( 0.000 -7.530 -9.982) 12.504 ======================= Grid point 141 (50/75) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 7.646 12.524 22.655) 26.992 2.225 ( 12.832 3.691 22.551) 26.208 2.515 ( -8.135 15.407 8.328) 19.311 2.721 ( -1.058 10.426 4.900) 11.568 2.792 ( -2.186 9.470 8.123) 12.667 2.942 ( -5.088 14.110 -5.574) 16.001 3.140 ( -4.959 0.032 -3.252) 5.930 3.147 ( 1.622 10.494 -7.709) 13.122 3.277 ( -9.167 0.988 -9.253) 13.063 3.337 ( -3.829 8.486 -12.930) 15.933 3.736 ( 7.439 -1.577 10.887) 13.280 3.931 ( 13.229 -2.902 11.161) 17.550 4.112 ( 5.308 -5.688 -0.794) 7.820 4.203 ( -1.053 -9.744 2.692) 10.164 4.278 ( 11.167 0.701 2.942) 11.569 4.535 ( -0.354 -2.719 -3.837) 4.716 4.622 ( 3.396 -3.848 -6.608) 8.367 4.682 ( 4.341 7.178 -1.607) 8.541 4.759 ( -5.753 -2.816 -4.515) 7.836 4.875 ( 2.979 1.237 -3.308) 4.620 4.987 ( -1.299 -1.723 2.124) 3.028 5.031 ( -11.419 0.502 -4.125) 12.152 5.096 ( -4.673 -1.552 -6.583) 8.221 5.351 ( -0.172 2.536 -6.635) 7.105 5.440 ( -9.138 2.045 -2.592) 9.716 5.545 ( -8.984 -2.374 4.469) 10.311 5.926 ( 2.403 -3.169 7.609) 8.586 6.091 ( -6.344 5.499 6.579) 10.666 6.273 ( 2.552 1.390 -0.474) 2.945 6.407 ( -0.776 2.583 -0.189) 2.704 6.566 ( 6.802 8.803 6.407) 12.837 6.757 ( -3.453 7.442 2.573) 8.599 6.907 ( 1.038 -5.929 -5.777) 8.342 6.953 ( -0.096 -2.568 -7.113) 7.562 7.058 ( 4.980 1.073 -11.251) 12.350 7.140 ( 1.600 -1.271 -9.060) 9.288 7.257 ( 5.834 1.752 -5.204) 8.012 7.421 ( -0.375 5.184 -9.827) 11.117 7.930 ( -0.945 -8.200 4.559) 9.430 8.023 ( -3.853 -8.138 2.950) 9.474 8.071 ( 3.438 2.997 10.306) 11.270 8.322 ( -5.736 0.612 4.612) 7.385 8.387 ( 5.442 -3.231 -1.839) 6.591 8.623 ( 3.828 -6.696 -6.989) 10.409 8.637 ( 6.288 -7.956 0.468) 10.151 8.724 ( -3.979 0.769 -0.140) 4.055 8.804 ( -2.353 -4.875 -7.756) 9.458 8.989 ( -3.631 -7.468 -3.245) 8.916 9.317 ( 2.181 8.294 0.397) 8.585 9.387 ( -1.342 5.599 -0.439) 5.775 10.480 ( 3.148 1.988 -4.151) 5.576 10.617 ( -0.077 -3.877 -6.890) 7.906 10.737 ( 1.670 0.931 0.338) 1.941 10.803 ( 1.418 -0.908 -0.812) 1.869 11.270 ( -1.192 -3.983 3.297) 5.307 11.399 ( -1.644 -8.508 -2.005) 8.895 11.594 ( 0.618 2.993 -4.123) 5.132 11.655 ( -0.827 1.075 -2.600) 2.932 11.744 ( 5.709 10.799 1.188) 12.273 11.878 ( 4.280 3.936 -1.445) 5.992 12.207 ( -3.597 3.641 -2.116) 5.539 12.227 ( -3.087 10.666 -1.804) 11.249 12.921 ( 2.917 -1.589 11.267) 11.747 13.245 ( -8.958 -2.246 1.912) 9.431 14.210 ( 7.919 0.661 12.075) 14.455 14.626 ( -7.720 -2.763 1.567) 8.348 15.415 ( 0.937 -13.403 -1.086) 13.479 15.506 ( -1.637 -9.977 -4.466) 11.053 18.643 ( -0.144 8.272 0.056) 8.274 18.647 ( -0.177 7.819 0.175) 7.823 18.678 ( 1.223 12.255 -1.037) 12.360 18.758 ( -1.999 18.178 -4.354) 18.799 20.334 ( 3.676 -2.688 2.502) 5.196 20.476 ( 3.843 -2.791 0.395) 4.767 20.852 ( -2.308 -1.723 -2.208) 3.629 21.069 ( -3.978 -3.275 -6.204) 8.065 22.005 ( 4.503 0.704 0.684) 4.609 22.108 ( 4.818 0.044 -2.890) 5.618 22.404 ( -7.377 0.024 -0.534) 7.396 22.495 ( -7.678 -0.747 -3.460) 8.455 23.372 ( 0.446 0.511 10.924) 10.945 23.456 ( -2.378 -0.105 7.359) 7.734 23.832 ( 11.263 -4.298 -0.852) 12.085 24.117 ( -1.188 -7.264 -8.205) 11.023 ======================= Grid point 142 (51/75) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( -10.228 13.782 15.593) 23.188 2.305 ( 10.228 13.782 15.593) 23.188 2.531 ( -12.950 2.749 17.151) 21.665 2.531 ( 12.950 2.749 17.151) 21.665 2.841 ( -3.987 16.134 -2.181) 16.762 2.841 ( 3.987 16.134 -2.181) 16.762 3.103 ( -2.899 -1.605 -10.415) 10.930 3.103 ( 2.899 -1.605 -10.415) 10.930 3.245 ( -3.785 9.862 -11.524) 15.633 3.245 ( 3.785 9.862 -11.524) 15.633 3.936 ( -8.544 -4.159 7.181) 11.910 3.936 ( 8.544 -4.159 7.181) 11.910 4.241 ( -6.262 -8.171 4.389) 11.191 4.241 ( 6.262 -8.171 4.389) 11.191 4.528 ( -10.167 2.660 6.761) 12.496 4.528 ( 10.167 2.660 6.761) 12.496 4.612 ( -6.889 -4.671 -3.214) 8.923 4.612 ( 6.889 -4.671 -3.214) 8.923 4.785 ( -7.718 -2.474 -4.872) 9.456 4.785 ( 7.718 -2.474 -4.872) 9.456 4.949 ( -2.264 0.892 -0.874) 2.586 4.949 ( 2.264 0.892 -0.874) 2.586 5.170 ( -11.648 6.771 -4.026) 14.062 5.170 ( 11.648 6.771 -4.026) 14.062 5.394 ( -3.871 2.357 -4.826) 6.620 5.394 ( 3.871 2.357 -4.826) 6.620 5.990 ( -3.477 -0.238 7.014) 7.833 5.990 ( 3.477 -0.238 7.014) 7.833 6.353 ( -3.897 2.983 -0.904) 4.990 6.353 ( 3.897 2.983 -0.904) 4.990 6.676 ( -3.959 7.983 4.266) 9.880 6.676 ( 3.959 7.983 4.266) 9.880 6.938 ( -1.344 -4.673 -6.277) 7.940 6.938 ( 1.344 -4.673 -6.277) 7.940 7.143 ( -1.991 -1.100 -10.166) 10.418 7.143 ( 1.991 -1.100 -10.166) 10.418 7.374 ( -4.007 3.959 -5.543) 7.903 7.374 ( 4.007 3.959 -5.543) 7.903 7.941 ( -2.595 -8.887 2.844) 9.685 7.941 ( 2.595 -8.887 2.844) 9.685 8.184 ( -6.319 1.056 7.640) 9.971 8.184 ( 6.319 1.056 7.640) 9.971 8.545 ( -7.675 -1.340 -1.088) 7.867 8.545 ( 7.675 -1.340 -1.088) 7.867 8.734 ( -3.050 -3.668 -5.616) 7.369 8.734 ( 3.050 -3.668 -5.616) 7.369 8.844 ( -9.179 -10.435 -5.183) 14.832 8.844 ( 9.179 -10.435 -5.183) 14.832 9.354 ( -1.512 6.994 1.046) 7.232 9.354 ( 1.512 6.994 1.046) 7.232 10.563 ( -3.851 0.823 -6.122) 7.279 10.563 ( 3.851 0.823 -6.122) 7.279 10.797 ( -2.309 -1.126 0.473) 2.612 10.797 ( 2.309 -1.126 0.473) 2.612 11.314 ( -4.519 -8.905 -0.352) 9.992 11.314 ( 4.519 -8.905 -0.352) 9.992 11.623 ( -1.656 2.433 -4.046) 5.004 11.623 ( 1.656 2.433 -4.046) 5.004 11.892 ( -4.550 14.036 0.827) 14.779 11.892 ( 4.550 14.036 0.827) 14.779 12.162 ( -1.283 2.527 -2.413) 3.722 12.162 ( 1.283 2.527 -2.413) 3.722 13.042 ( -8.154 -2.259 6.833) 10.876 13.042 ( 8.154 -2.259 6.833) 10.876 14.418 ( -10.312 -0.783 8.815) 13.589 14.418 ( 10.312 -0.783 8.815) 13.589 15.456 ( -2.504 -11.020 -4.049) 12.005 15.456 ( 2.504 -11.020 -4.049) 12.005 18.643 ( -0.150 7.967 0.189) 7.971 18.643 ( 0.150 7.967 0.189) 7.971 18.712 ( -1.906 14.746 -2.277) 15.042 18.712 ( 1.906 14.746 -2.277) 15.042 20.447 ( -5.392 -2.228 3.441) 6.773 20.447 ( 5.392 -2.228 3.441) 6.773 20.926 ( -7.514 -3.174 -6.362) 10.345 20.926 ( 7.514 -3.174 -6.362) 10.345 22.145 ( -6.018 0.842 -2.120) 6.435 22.145 ( 6.018 0.842 -2.120) 6.435 22.323 ( -5.396 -0.703 -1.981) 5.791 22.323 ( 5.396 -0.703 -1.981) 5.791 23.408 ( -2.207 0.548 9.065) 9.346 23.408 ( 2.207 0.548 9.065) 9.346 24.036 ( -6.626 -6.131 -4.618) 10.140 24.036 ( 6.626 -6.131 -4.618) 10.140 ======================= Grid point 145 (52/75) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 0.000 11.012 21.781) 24.407 2.284 ( 0.000 15.077 22.915) 27.430 2.908 ( 0.000 5.153 10.717) 11.892 3.002 ( 0.000 18.516 5.246) 19.245 3.072 ( 0.000 20.479 0.291) 20.481 3.210 ( 0.000 -0.299 1.381) 1.413 3.401 ( 0.000 15.957 -1.129) 15.997 3.405 ( 0.000 9.724 4.248) 10.612 3.485 ( 0.000 5.246 -10.237) 11.503 3.568 ( 0.000 3.428 -6.620) 7.455 3.607 ( 0.000 2.224 -4.236) 4.784 3.610 ( 0.000 5.119 4.518) 6.828 3.982 ( 0.000 -4.395 4.184) 6.068 4.065 ( 0.000 -1.974 -2.270) 3.008 4.145 ( 0.000 -4.821 0.095) 4.822 4.426 ( 0.000 -6.047 -0.157) 6.049 4.467 ( 0.000 -5.783 -1.718) 6.033 4.672 ( 0.000 -4.032 -5.804) 7.067 4.846 ( 0.000 4.451 -5.601) 7.155 4.947 ( 0.000 5.368 -2.596) 5.963 4.959 ( 0.000 -0.998 3.518) 3.657 5.142 ( 0.000 -2.650 -9.038) 9.419 5.242 ( 0.000 3.492 -5.386) 6.419 5.259 ( 0.000 -3.211 -5.569) 6.428 5.498 ( 0.000 -8.177 5.074) 9.624 5.544 ( 0.000 1.949 -6.296) 6.590 5.797 ( 0.000 -4.214 2.846) 5.085 6.272 ( 0.000 0.674 -5.023) 5.068 6.350 ( 0.000 -1.978 -4.004) 4.466 6.505 ( 0.000 2.556 -1.679) 3.058 6.516 ( 0.000 7.043 8.381) 10.947 6.782 ( 0.000 1.575 -0.371) 1.618 6.970 ( 0.000 -1.622 -2.518) 2.996 7.031 ( 0.000 10.420 5.534) 11.798 7.061 ( 0.000 3.839 -8.047) 8.916 7.079 ( 0.000 -1.769 -9.417) 9.582 7.237 ( 0.000 9.073 -6.494) 11.158 7.478 ( 0.000 -2.491 -6.933) 7.367 7.819 ( 0.000 -2.803 2.928) 4.053 7.858 ( 0.000 -12.720 2.739) 13.011 8.134 ( 0.000 3.762 7.574) 8.457 8.187 ( 0.000 -8.014 -2.539) 8.406 8.341 ( 0.000 -8.654 -2.376) 8.974 8.425 ( 0.000 1.063 2.520) 2.735 8.475 ( 0.000 -5.285 0.701) 5.331 8.684 ( 0.000 -9.404 -6.206) 11.267 8.816 ( 0.000 1.684 1.586) 2.314 8.936 ( 0.000 -4.020 -1.666) 4.351 9.466 ( 0.000 9.715 -1.226) 9.792 9.521 ( 0.000 6.887 -0.479) 6.903 10.434 ( 0.000 -9.511 -3.237) 10.047 10.447 ( 0.000 -3.657 -4.456) 5.764 10.767 ( 0.000 2.427 -0.252) 2.440 10.821 ( 0.000 4.184 -2.181) 4.718 11.203 ( 0.000 -8.812 3.178) 9.368 11.313 ( 0.000 -2.825 -1.932) 3.423 11.679 ( 0.000 2.125 -3.780) 4.336 11.697 ( 0.000 5.132 -1.829) 5.448 11.814 ( 0.000 3.718 -0.895) 3.824 11.843 ( 0.000 6.526 -2.173) 6.878 12.331 ( 0.000 4.750 0.525) 4.779 12.523 ( 0.000 8.730 -0.080) 8.730 12.906 ( 0.000 4.013 9.667) 10.466 13.309 ( 0.000 -2.704 0.723) 2.799 14.149 ( 0.000 2.790 10.740) 11.097 14.621 ( 0.000 -6.136 -2.590) 6.660 15.085 ( 0.000 -15.464 5.884) 16.545 15.290 ( 0.000 -13.676 -3.411) 14.095 18.849 ( 0.000 12.590 -0.108) 12.590 18.870 ( 0.000 13.227 -0.054) 13.227 18.939 ( 0.000 15.611 -1.230) 15.660 19.201 ( 0.000 19.547 -12.649) 23.283 20.217 ( 0.000 -4.567 1.344) 4.761 20.328 ( 0.000 -4.217 -1.110) 4.360 20.886 ( 0.000 -2.057 -2.482) 3.224 21.006 ( 0.000 -5.901 -3.874) 7.059 21.975 ( 0.000 0.874 1.097) 1.403 22.046 ( 0.000 -0.244 -1.025) 1.053 22.499 ( 0.000 0.262 -1.018) 1.051 22.570 ( 0.000 -1.209 -3.334) 3.546 23.383 ( 0.000 0.144 11.083) 11.084 23.516 ( 0.000 0.211 5.757) 5.761 23.558 ( 0.000 -4.453 4.036) 6.010 23.943 ( 0.000 -10.036 -5.424) 11.408 ======================= Grid point 146 (53/75) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 10.114 8.440 18.266) 22.520 2.373 ( 7.515 14.237 19.947) 25.633 2.806 ( -9.353 10.175 7.665) 15.803 2.881 ( -6.612 12.533 10.183) 17.449 3.081 ( -6.000 -1.123 -2.550) 6.615 3.169 ( 2.179 18.044 -0.134) 18.176 3.270 ( -10.372 3.148 -4.985) 11.930 3.306 ( -4.109 18.861 -1.085) 19.334 3.459 ( 1.045 16.145 -4.279) 16.735 3.534 ( -1.627 10.677 -9.271) 14.234 3.674 ( 5.840 -5.739 5.426) 9.822 3.867 ( 2.783 -4.469 12.724) 13.770 3.970 ( 9.025 -8.196 -7.088) 14.102 4.053 ( -2.279 -2.210 2.848) 4.265 4.274 ( 11.956 -1.597 -1.005) 12.104 4.462 ( 1.054 -3.988 -0.951) 4.233 4.530 ( 4.146 -5.154 -3.022) 7.273 4.679 ( -1.373 -4.943 -6.906) 8.603 4.814 ( -3.407 2.528 -2.252) 4.803 4.843 ( -6.100 -3.654 0.921) 7.170 4.969 ( -0.685 2.958 -2.168) 3.731 5.098 ( -6.364 5.923 -4.416) 9.751 5.136 ( 2.775 4.678 -4.892) 7.316 5.344 ( 0.331 -2.333 -3.206) 3.979 5.435 ( -0.280 -0.771 -0.724) 1.094 5.571 ( -2.541 2.884 -5.623) 6.811 5.853 ( 4.169 -3.358 3.272) 6.274 6.187 ( -11.027 2.970 3.605) 11.976 6.303 ( 1.869 1.215 -5.397) 5.839 6.437 ( 2.971 0.039 -2.209) 3.703 6.728 ( 3.631 -5.154 -5.602) 8.433 6.794 ( 4.956 11.568 8.039) 14.933 6.903 ( -4.431 0.490 -0.393) 4.475 6.998 ( -0.525 5.841 -1.419) 6.034 7.081 ( 1.370 1.174 -9.409) 9.580 7.126 ( 0.467 4.411 -3.294) 5.525 7.310 ( 5.896 2.326 -4.411) 7.722 7.489 ( 0.183 0.125 -6.470) 6.474 7.738 ( -4.117 -10.864 3.151) 12.038 7.837 ( -3.554 -8.583 0.178) 9.291 8.115 ( 1.387 0.652 6.652) 6.827 8.303 ( 3.346 -3.066 0.523) 4.568 8.346 ( -0.426 -0.494 2.868) 2.941 8.431 ( 7.573 -8.265 -4.445) 12.059 8.540 ( 3.199 -4.705 -0.878) 5.757 8.667 ( -1.622 -8.472 -5.357) 10.154 8.734 ( -6.607 0.403 -0.322) 6.627 8.859 ( -6.695 -5.494 -2.167) 8.928 9.481 ( 0.904 8.580 -0.269) 8.632 9.515 ( -0.488 7.708 0.051) 7.723 10.451 ( 2.420 -7.233 -4.540) 8.876 10.498 ( 2.391 -7.752 -5.135) 9.601 10.775 ( 0.863 3.040 -0.103) 3.162 10.813 ( -0.551 2.919 -1.343) 3.260 11.170 ( -1.682 -6.412 3.001) 7.277 11.264 ( -4.078 -4.856 -0.707) 6.381 11.681 ( 0.865 5.873 -4.047) 7.185 11.694 ( 0.618 3.148 -4.120) 5.222 11.903 ( 7.251 3.813 -0.278) 8.197 12.010 ( 12.027 8.584 -1.587) 14.861 12.252 ( -6.458 3.696 0.809) 7.485 12.485 ( -4.689 11.896 -2.289) 12.990 12.891 ( 0.235 -0.701 10.734) 10.760 13.189 ( -9.384 -3.282 2.814) 10.332 14.240 ( 7.185 2.660 9.795) 12.435 14.565 ( -5.022 -3.004 1.800) 6.122 15.115 ( 2.722 -15.727 2.300) 16.126 15.263 ( -2.438 -14.116 -3.188) 14.675 18.848 ( -0.028 12.569 0.001) 12.569 18.860 ( -0.643 12.985 0.164) 13.002 18.972 ( 2.660 16.150 -2.387) 16.541 19.146 ( -4.253 18.791 -9.744) 21.590 20.268 ( 4.668 -3.466 1.849) 6.102 20.406 ( 4.605 -4.015 -0.565) 6.136 20.801 ( -4.334 -3.548 -2.160) 6.003 20.975 ( -4.313 -6.216 -5.803) 9.535 22.024 ( 4.835 1.256 0.432) 5.014 22.107 ( 5.066 -0.199 -2.363) 5.593 22.406 ( -7.522 0.252 -0.918) 7.582 22.476 ( -7.596 -1.164 -3.188) 8.320 23.389 ( 1.232 1.321 10.033) 10.194 23.459 ( -1.439 0.591 6.857) 7.032 23.725 ( 8.920 -6.218 1.939) 11.044 23.941 ( -0.715 -10.013 -3.944) 10.786 ======================= Grid point 147 (54/75) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -6.372 9.710 11.869) 16.606 2.560 ( 6.372 9.710 11.869) 16.606 2.652 ( -10.176 11.082 14.793) 21.100 2.652 ( 10.176 11.082 14.793) 21.100 3.060 ( -4.763 -2.661 -8.736) 10.300 3.060 ( 4.763 -2.661 -8.736) 10.300 3.244 ( -2.427 22.861 1.474) 23.036 3.244 ( 2.427 22.861 1.474) 23.036 3.486 ( -1.862 13.559 -6.581) 15.186 3.486 ( 1.862 13.559 -6.581) 15.186 3.792 ( -5.003 -10.928 8.803) 14.898 3.792 ( 5.003 -10.928 8.803) 14.898 4.105 ( -2.288 -4.610 -0.711) 5.195 4.105 ( 2.288 -4.610 -0.711) 5.195 4.511 ( -6.156 -3.741 -1.766) 7.417 4.511 ( 6.156 -3.741 -1.766) 7.417 4.550 ( -7.137 -1.830 -4.735) 8.758 4.550 ( 7.137 -1.830 -4.735) 8.758 4.750 ( -1.555 -2.528 0.293) 2.983 4.750 ( 1.555 -2.528 0.293) 2.983 4.995 ( -3.468 5.176 -1.481) 6.404 4.995 ( 3.468 5.176 -1.481) 6.404 5.280 ( -7.288 5.328 -2.036) 9.255 5.280 ( 7.288 5.328 -2.036) 9.255 5.466 ( -4.391 3.588 -5.905) 8.187 5.466 ( 4.391 3.588 -5.905) 8.187 5.973 ( -7.372 -1.366 3.265) 8.177 5.973 ( 7.372 -1.366 3.265) 8.177 6.410 ( -5.314 2.257 -4.482) 7.309 6.410 ( 5.314 2.257 -4.482) 7.309 6.789 ( -4.098 -1.988 0.682) 4.606 6.789 ( 4.098 -1.988 0.682) 4.606 6.945 ( -4.593 10.484 1.321) 11.522 6.945 ( 4.593 10.484 1.321) 11.522 7.117 ( -1.382 -0.967 -7.409) 7.599 7.117 ( 1.382 -0.967 -7.409) 7.599 7.435 ( -4.948 0.689 -2.126) 5.430 7.435 ( 4.948 0.689 -2.126) 5.430 7.735 ( -3.960 -10.640 -0.818) 11.383 7.735 ( 3.960 -10.640 -0.818) 11.383 8.201 ( -5.623 0.812 6.194) 8.405 8.201 ( 5.623 0.812 6.194) 8.405 8.513 ( -7.745 -2.555 -1.898) 8.373 8.513 ( 7.745 -2.555 -1.898) 8.373 8.610 ( -1.883 -8.397 -4.414) 9.672 8.610 ( 1.883 -8.397 -4.414) 9.672 8.676 ( -6.781 -5.386 -3.120) 9.205 8.676 ( 6.781 -5.386 -3.120) 9.205 9.500 ( -0.879 8.230 0.737) 8.309 9.500 ( 0.879 8.230 0.737) 8.309 10.507 ( -1.688 -8.083 -5.879) 10.136 10.507 ( 1.688 -8.083 -5.879) 10.136 10.798 ( -0.930 2.313 -0.186) 2.500 10.798 ( 0.930 2.313 -0.186) 2.500 11.177 ( -2.666 -5.355 1.546) 6.179 11.177 ( 2.666 -5.355 1.546) 6.179 11.703 ( -0.428 5.670 -4.793) 7.437 11.703 ( 0.428 5.670 -4.793) 7.437 12.082 ( -8.442 3.324 0.686) 9.099 12.082 ( 8.442 3.324 0.686) 9.099 12.292 ( -12.150 11.843 -2.536) 17.155 12.292 ( 12.150 11.843 -2.536) 17.155 12.980 ( -7.929 -4.035 7.617) 11.712 12.980 ( 7.929 -4.035 7.617) 11.712 14.415 ( -8.056 1.126 7.303) 10.931 14.415 ( 8.056 1.126 7.303) 10.931 15.191 ( -3.774 -15.130 -1.817) 15.699 15.191 ( 3.774 -15.130 -1.817) 15.699 18.850 ( -0.230 12.657 0.184) 12.660 18.850 ( 0.230 12.657 0.184) 12.660 19.048 ( -4.198 17.389 -5.301) 18.658 19.048 ( 4.198 17.389 -5.301) 18.658 20.395 ( -5.442 -2.489 2.486) 6.480 20.395 ( 5.442 -2.489 2.486) 6.480 20.833 ( -6.763 -6.356 -5.897) 10.996 20.833 ( 6.763 -6.356 -5.897) 10.996 22.168 ( -5.837 1.537 -2.074) 6.382 22.168 ( 5.837 1.537 -2.074) 6.382 22.304 ( -5.265 -1.254 -1.899) 5.736 22.304 ( 5.265 -1.254 -1.899) 5.736 23.428 ( -1.745 1.648 8.296) 8.637 23.428 ( 1.745 1.648 8.296) 8.637 23.883 ( -4.966 -8.932 -1.081) 10.277 23.883 ( 4.966 -8.932 -1.081) 10.277 ======================= Grid point 150 (55/75) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 0.000 13.813 16.701) 21.673 2.578 ( 0.000 14.874 19.635) 24.633 2.963 ( 0.000 -3.501 9.044) 9.698 3.155 ( 0.000 -8.406 11.789) 14.479 3.174 ( 0.000 2.966 5.885) 6.591 3.413 ( 0.000 13.313 -3.865) 13.863 3.455 ( 0.000 12.442 0.092) 12.442 3.537 ( 0.000 -8.036 -0.550) 8.054 3.637 ( 0.000 1.071 -3.183) 3.359 3.703 ( 0.000 13.465 -2.583) 13.711 3.795 ( 0.000 11.018 1.250) 11.089 3.816 ( 0.000 16.621 -8.433) 18.637 3.891 ( 0.000 -4.719 -0.160) 4.722 4.010 ( 0.000 -3.269 7.784) 8.443 4.169 ( 0.000 6.715 -9.622) 11.733 4.282 ( 0.000 -8.857 -0.385) 8.866 4.336 ( 0.000 -7.620 1.337) 7.736 4.527 ( 0.000 -9.678 -2.311) 9.950 4.871 ( 0.000 -0.873 -5.816) 5.881 4.957 ( 0.000 -4.407 -2.200) 4.925 5.017 ( 0.000 5.451 5.608) 7.821 5.141 ( 0.000 0.790 -10.006) 10.037 5.283 ( 0.000 0.280 -4.262) 4.272 5.303 ( 0.000 9.134 -6.546) 11.237 5.355 ( 0.000 -6.284 3.347) 7.120 5.596 ( 0.000 0.373 -13.281) 13.286 5.799 ( 0.000 7.312 -0.825) 7.359 6.258 ( 0.000 -7.177 -3.463) 7.968 6.269 ( 0.000 -0.491 -7.916) 7.932 6.400 ( 0.000 -8.688 -11.160) 14.142 6.689 ( 0.000 10.374 3.994) 11.116 6.918 ( 0.000 4.978 4.623) 6.793 6.956 ( 0.000 0.764 1.226) 1.444 7.046 ( 0.000 -1.663 -4.190) 4.508 7.111 ( 0.000 1.795 -6.491) 6.735 7.135 ( 0.000 0.852 0.871) 1.218 7.361 ( 0.000 -5.123 -1.090) 5.238 7.480 ( 0.000 11.220 -6.215) 12.827 7.620 ( 0.000 -8.747 4.593) 9.880 7.816 ( 0.000 -0.562 -1.738) 1.827 8.059 ( 0.000 -3.994 -0.995) 4.116 8.136 ( 0.000 -3.735 0.115) 3.737 8.246 ( 0.000 -0.970 5.110) 5.201 8.412 ( 0.000 -4.172 0.483) 4.200 8.413 ( 0.000 -0.308 -0.095) 0.322 8.511 ( 0.000 -6.264 -1.343) 6.407 8.846 ( 0.000 1.339 1.683) 2.150 8.881 ( 0.000 -1.558 0.030) 1.558 9.659 ( 0.000 10.030 -2.290) 10.288 9.676 ( 0.000 8.973 -1.166) 9.048 10.234 ( 0.000 -10.469 -1.573) 10.587 10.289 ( 0.000 -11.325 -3.006) 11.718 10.835 ( 0.000 4.551 0.496) 4.578 10.939 ( 0.000 7.297 -3.421) 8.059 11.057 ( 0.000 -6.401 3.425) 7.260 11.223 ( 0.000 -6.017 -3.585) 7.004 11.722 ( 0.000 2.451 -4.326) 4.972 11.769 ( 0.000 1.666 -2.492) 2.998 11.899 ( 0.000 4.693 -1.861) 5.048 11.951 ( 0.000 3.574 -3.271) 4.845 12.424 ( 0.000 4.502 5.047) 6.763 12.570 ( 0.000 -2.078 7.421) 7.707 13.060 ( 0.000 9.416 2.301) 9.693 13.262 ( 0.000 -2.230 1.641) 2.768 14.224 ( 0.000 5.026 7.058) 8.664 14.486 ( 0.000 -7.429 -0.330) 7.436 14.864 ( 0.000 -6.394 5.025) 8.132 15.028 ( 0.000 -12.325 -1.716) 12.444 19.112 ( 0.000 13.647 -1.174) 13.697 19.123 ( 0.000 11.576 -0.239) 11.579 19.207 ( 0.000 10.319 -1.455) 10.421 19.444 ( 0.000 3.805 -10.849) 11.497 20.164 ( 0.000 -0.010 -1.386) 1.386 20.249 ( 0.000 -3.489 -2.320) 4.190 20.838 ( 0.000 -2.564 -3.707) 4.508 20.884 ( 0.000 -5.870 -3.517) 6.843 21.995 ( 0.000 1.142 0.727) 1.354 22.036 ( 0.000 -0.740 -0.520) 0.905 22.508 ( 0.000 0.622 -1.524) 1.646 22.546 ( 0.000 -1.247 -2.821) 3.084 23.391 ( 0.000 0.785 10.007) 10.038 23.475 ( 0.000 -3.748 6.891) 7.845 23.540 ( 0.000 2.524 4.199) 4.899 23.758 ( 0.000 -8.550 -1.417) 8.667 ======================= Grid point 151 (56/75) ======================= q-point: ( 0.25 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 5.778 10.588 12.027) 17.033 2.652 ( 6.602 13.894 17.140) 23.031 2.922 ( -2.203 -2.916 3.422) 5.007 3.018 ( -8.480 6.783 4.919) 11.921 3.138 ( -7.430 2.078 6.957) 10.388 3.248 ( -13.651 4.044 -2.668) 14.486 3.406 ( 0.757 -5.953 8.801) 10.653 3.586 ( 2.785 2.466 -3.390) 5.033 3.650 ( -0.416 13.295 8.478) 15.773 3.674 ( -8.305 -6.363 1.341) 10.548 3.759 ( 1.718 12.915 0.938) 13.062 3.793 ( -0.716 8.968 -5.611) 10.603 3.894 ( 6.927 3.336 -4.958) 9.148 4.117 ( -1.942 4.821 -0.146) 5.200 4.244 ( 11.629 -0.617 0.129) 11.646 4.367 ( 5.666 -8.024 -1.566) 9.946 4.420 ( 4.981 -4.367 -2.562) 7.102 4.545 ( 0.880 -8.418 -3.590) 9.194 4.777 ( -8.891 -2.481 -1.576) 9.365 4.789 ( -6.927 -2.533 -5.034) 8.930 5.105 ( 2.369 6.892 -2.039) 7.568 5.182 ( 2.133 3.198 -6.346) 7.419 5.253 ( 1.730 4.608 -3.192) 5.866 5.354 ( 2.631 2.970 -1.421) 4.214 5.410 ( 4.447 0.419 -5.666) 7.215 5.620 ( 0.428 1.257 -11.803) 11.878 5.842 ( 1.382 3.771 0.310) 4.028 6.170 ( -12.021 -4.699 -3.579) 13.393 6.292 ( 2.289 -2.181 -8.100) 8.695 6.399 ( 10.292 -4.482 -1.714) 11.356 6.702 ( -3.656 4.919 0.323) 6.137 6.902 ( -4.707 0.319 1.004) 4.824 7.003 ( 3.104 1.824 -0.092) 3.601 7.033 ( 5.713 4.585 1.925) 7.575 7.099 ( -1.233 2.091 -5.008) 5.565 7.231 ( 5.260 -3.338 -0.166) 6.232 7.361 ( -1.835 3.394 -1.517) 4.146 7.470 ( 1.367 1.675 -5.884) 6.269 7.513 ( -7.647 -7.793 3.173) 11.369 7.754 ( -5.499 -2.545 -3.330) 6.914 8.104 ( 4.256 -0.585 2.278) 4.863 8.217 ( 6.096 -4.855 0.615) 7.818 8.310 ( 4.533 -2.394 3.479) 6.196 8.363 ( -1.787 -1.254 -0.199) 2.192 8.467 ( 2.761 -2.479 -1.339) 3.945 8.516 ( 0.629 -5.635 -1.327) 5.823 8.744 ( -8.579 0.654 0.392) 8.613 8.785 ( -7.862 -2.144 -1.101) 8.223 9.663 ( 0.925 10.480 -0.835) 10.553 9.698 ( 0.827 10.907 -1.561) 11.049 10.238 ( 0.786 -12.828 -2.470) 13.087 10.292 ( -0.220 -13.171 -3.642) 13.667 10.847 ( 1.049 4.454 0.445) 4.598 10.915 ( -1.760 6.508 -2.266) 7.113 11.053 ( 0.141 -5.487 2.791) 6.157 11.168 ( -4.159 -5.461 -1.790) 7.094 11.769 ( 3.607 4.302 -4.329) 7.089 11.802 ( 2.930 5.350 -4.142) 7.373 11.952 ( 4.605 1.903 -1.798) 5.297 12.080 ( 7.147 -1.245 -5.753) 9.258 12.384 ( -0.595 8.772 7.420) 11.504 12.609 ( 2.756 0.144 4.757) 5.499 12.937 ( -9.330 5.484 4.990) 11.918 13.123 ( -10.868 -3.443 3.317) 11.873 14.321 ( 7.386 5.736 6.440) 11.355 14.524 ( 1.694 -1.457 0.884) 2.402 14.850 ( -0.245 -10.195 3.722) 10.856 14.990 ( -3.330 -13.061 -1.435) 13.555 19.107 ( -0.300 12.891 -0.712) 12.914 19.115 ( -0.552 12.558 -0.465) 12.579 19.235 ( 2.381 9.168 -2.518) 9.801 19.394 ( -3.890 4.995 -8.685) 10.748 20.234 ( 6.019 0.825 -0.699) 6.115 20.339 ( 6.696 -2.564 -2.571) 7.617 20.726 ( -7.256 -3.364 -2.128) 8.276 20.837 ( -5.538 -7.455 -5.095) 10.593 22.051 ( 5.204 1.477 -0.057) 5.410 22.098 ( 5.331 -0.736 -1.595) 5.613 22.415 ( -7.598 0.632 -1.509) 7.772 22.452 ( -7.541 -1.194 -2.744) 8.114 23.424 ( 2.716 2.260 8.934) 9.607 23.484 ( 0.533 1.713 6.041) 6.301 23.613 ( 5.056 -4.456 4.325) 8.008 23.753 ( -0.714 -8.771 -0.111) 8.801 ======================= Grid point 152 (57/75) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( -9.668 8.112 5.276) 13.679 2.723 ( 9.668 8.112 5.276) 13.679 2.902 ( -10.918 12.838 13.022) 21.297 2.902 ( 10.918 12.838 13.022) 21.297 2.993 ( -6.421 -3.756 -4.158) 8.523 2.993 ( 6.421 -3.756 -4.158) 8.523 3.491 ( -5.924 -13.540 12.663) 19.462 3.491 ( 5.924 -13.540 12.663) 19.462 3.649 ( -1.688 13.302 0.950) 13.443 3.649 ( 1.688 13.302 0.950) 13.443 3.774 ( -0.373 13.006 -2.433) 13.237 3.774 ( 0.373 13.006 -2.433) 13.237 4.050 ( -5.327 -0.896 -1.566) 5.625 4.050 ( 5.327 -0.896 -1.566) 5.625 4.423 ( -2.566 -6.536 -1.883) 7.270 4.423 ( 2.566 -6.536 -1.883) 7.270 4.533 ( -4.403 0.424 -4.143) 6.061 4.533 ( 4.403 0.424 -4.143) 6.061 4.653 ( -1.916 -5.550 -4.003) 7.106 4.653 ( 1.916 -5.550 -4.003) 7.106 5.161 ( -2.508 9.642 -2.207) 10.204 5.161 ( 2.508 9.642 -2.207) 10.204 5.359 ( -3.955 1.095 -4.344) 5.976 5.359 ( 3.955 1.095 -4.344) 5.976 5.539 ( -7.344 6.306 -8.066) 12.600 5.539 ( 7.344 6.306 -8.066) 12.600 5.915 ( -8.321 -5.767 -2.116) 10.342 5.915 ( 8.321 -5.767 -2.116) 10.342 6.460 ( -8.763 4.301 -3.114) 10.246 6.460 ( 8.763 4.301 -3.114) 10.246 6.726 ( -9.726 -4.246 2.232) 10.845 6.726 ( 9.726 -4.246 2.232) 10.845 7.054 ( -2.428 0.741 -3.244) 4.119 7.054 ( 2.428 0.741 -3.244) 4.119 7.233 ( -8.875 8.665 0.639) 12.420 7.233 ( 8.875 8.665 0.639) 12.420 7.342 ( -5.545 -6.130 1.649) 8.429 7.342 ( 5.545 -6.130 1.649) 8.429 7.601 ( -7.614 -4.128 -5.960) 10.514 7.601 ( 7.614 -4.128 -5.960) 10.514 8.222 ( -5.242 1.561 5.332) 7.638 8.222 ( 5.242 1.561 5.332) 7.638 8.394 ( -1.329 -7.573 -1.127) 7.771 8.394 ( 1.329 -7.573 -1.127) 7.771 8.538 ( -6.167 -0.259 -0.580) 6.199 8.538 ( 6.167 -0.259 -0.580) 6.199 8.599 ( -6.883 -2.861 -3.311) 8.157 8.599 ( 6.883 -2.861 -3.311) 8.157 9.692 ( -1.253 11.882 -0.610) 11.964 9.692 ( 1.253 11.882 -0.610) 11.964 10.269 ( -1.685 -15.055 -3.955) 15.657 10.269 ( 1.685 -15.055 -3.955) 15.657 10.877 ( -1.603 5.136 -0.351) 5.392 10.877 ( 1.603 5.136 -0.351) 5.392 11.083 ( -2.862 -4.803 0.969) 5.675 11.083 ( 2.862 -4.803 0.969) 5.675 11.834 ( -1.146 7.464 -4.980) 9.046 11.834 ( 1.146 7.464 -4.980) 9.046 12.073 ( -5.653 -3.163 -2.946) 7.116 12.073 ( 5.653 -3.163 -2.946) 7.116 12.539 ( -11.024 12.033 2.387) 16.493 12.539 ( 11.024 12.033 2.387) 16.493 12.884 ( -8.073 -5.929 7.811) 12.702 12.884 ( 8.073 -5.929 7.811) 12.702 14.480 ( -5.788 5.861 4.710) 9.489 14.480 ( 5.788 5.861 4.710) 9.489 14.898 ( -4.268 -14.454 -0.009) 15.071 14.898 ( 4.268 -14.454 -0.009) 15.071 19.105 ( -0.229 12.726 -0.499) 12.738 19.105 ( 0.229 12.726 -0.499) 12.738 19.305 ( -3.831 7.176 -5.153) 9.630 19.305 ( 3.831 7.176 -5.153) 9.630 20.385 ( -5.432 2.470 0.093) 5.968 20.385 ( 5.432 2.470 0.093) 5.968 20.681 ( -5.946 -8.978 -5.035) 11.888 20.681 ( 5.946 -8.978 -5.035) 11.888 22.203 ( -5.576 1.910 -1.996) 6.223 22.203 ( 5.576 1.910 -1.996) 6.223 22.275 ( -5.213 -1.651 -1.858) 5.775 22.275 ( 5.213 -1.651 -1.858) 5.775 23.477 ( -1.479 3.544 6.999) 7.983 23.477 ( 1.479 3.544 6.999) 7.983 23.711 ( -3.340 -8.318 2.417) 9.284 23.711 ( 3.340 -8.318 2.417) 9.284 ======================= Grid point 155 (58/75) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( 0.000 -9.230 14.125) 16.873 2.724 ( 0.000 9.230 14.125) 16.873 2.921 ( 0.000 -10.995 12.237) 16.451 2.921 ( 0.000 10.995 12.237) 16.451 3.334 ( 0.000 -10.846 6.020) 12.405 3.334 ( 0.000 10.846 6.020) 12.405 3.591 ( 0.000 -5.222 -7.277) 8.956 3.591 ( 0.000 5.222 -7.277) 8.956 3.710 ( 0.000 -10.201 -0.794) 10.232 3.710 ( 0.000 10.201 -0.794) 10.232 3.928 ( 0.000 -5.385 -2.021) 5.752 3.928 ( 0.000 5.385 -2.021) 5.752 3.999 ( 0.000 -6.147 2.482) 6.630 3.999 ( 0.000 6.147 2.482) 6.630 4.180 ( 0.000 -5.689 0.389) 5.702 4.180 ( 0.000 5.689 0.389) 5.702 4.331 ( 0.000 -9.640 -4.249) 10.535 4.331 ( 0.000 9.640 -4.249) 10.535 4.878 ( 0.000 -2.376 -3.437) 4.178 4.878 ( 0.000 2.376 -3.437) 4.178 5.118 ( 0.000 -3.847 -1.340) 4.074 5.118 ( 0.000 3.847 -1.340) 4.074 5.275 ( 0.000 -0.688 -1.260) 1.436 5.275 ( 0.000 0.688 -1.260) 1.436 5.509 ( 0.000 -8.767 -10.899) 13.987 5.509 ( 0.000 8.767 -10.899) 13.987 6.043 ( 0.000 -14.292 -4.641) 15.026 6.043 ( 0.000 14.292 -4.641) 15.026 6.282 ( 0.000 -2.696 -8.834) 9.237 6.282 ( 0.000 2.696 -8.834) 9.237 6.881 ( 0.000 -7.602 0.549) 7.622 6.881 ( 0.000 7.602 0.549) 7.622 6.996 ( 0.000 -2.978 0.051) 2.978 6.996 ( 0.000 2.978 0.051) 2.978 7.121 ( 0.000 -0.368 -4.657) 4.671 7.121 ( 0.000 0.368 -4.657) 4.671 7.402 ( 0.000 -7.625 3.519) 8.398 7.402 ( 0.000 7.625 3.519) 8.398 7.735 ( 0.000 -8.070 -2.911) 8.579 7.735 ( 0.000 8.070 -2.911) 8.579 8.055 ( 0.000 -3.109 0.261) 3.120 8.055 ( 0.000 3.109 0.261) 3.120 8.289 ( 0.000 -5.425 3.287) 6.344 8.289 ( 0.000 5.425 3.287) 6.344 8.443 ( 0.000 -2.528 -0.368) 2.555 8.443 ( 0.000 2.528 -0.368) 2.555 8.865 ( 0.000 -0.633 1.427) 1.561 8.865 ( 0.000 0.633 1.427) 1.561 9.803 ( 0.000 -0.741 -3.263) 3.346 9.803 ( 0.000 0.741 -3.263) 3.346 10.108 ( 0.000 -2.264 -0.373) 2.295 10.108 ( 0.000 2.264 -0.373) 2.295 10.937 ( 0.000 -5.694 1.638) 5.925 10.937 ( 0.000 5.694 1.638) 5.925 11.089 ( 0.000 -7.485 -3.626) 8.316 11.089 ( 0.000 7.485 -3.626) 8.316 11.765 ( 0.000 -1.634 -3.687) 4.032 11.765 ( 0.000 1.634 -3.687) 4.032 11.968 ( 0.000 -1.757 -3.329) 3.764 11.968 ( 0.000 1.757 -3.329) 3.764 12.505 ( 0.000 -3.904 8.563) 9.411 12.505 ( 0.000 3.904 8.563) 9.411 13.202 ( 0.000 -4.733 1.434) 4.946 13.202 ( 0.000 4.733 1.434) 4.946 14.343 ( 0.000 -7.012 3.030) 7.639 14.343 ( 0.000 7.012 3.030) 7.639 14.851 ( 0.000 -4.893 1.377) 5.083 14.851 ( 0.000 4.893 1.377) 5.083 19.270 ( 0.000 -1.901 -0.867) 2.089 19.270 ( 0.000 1.901 -0.867) 2.089 19.368 ( 0.000 -9.268 -4.387) 10.254 19.368 ( 0.000 9.268 -4.387) 10.254 20.197 ( 0.000 -2.244 -3.756) 4.376 20.197 ( 0.000 2.244 -3.756) 4.376 20.813 ( 0.000 -0.886 -3.861) 3.961 20.813 ( 0.000 0.886 -3.861) 3.961 22.018 ( 0.000 -1.109 0.125) 1.116 22.018 ( 0.000 1.109 0.125) 1.116 22.523 ( 0.000 -0.991 -2.165) 2.381 22.523 ( 0.000 0.991 -2.165) 2.381 23.418 ( 0.000 -2.113 8.791) 9.042 23.418 ( 0.000 2.113 8.791) 9.042 23.619 ( 0.000 -5.613 1.751) 5.880 23.619 ( 0.000 5.613 1.751) 5.880 ======================= Grid point 157 (59/75) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 2.186 -8.717 7.435) 11.664 2.728 ( 2.186 8.717 7.435) 11.664 2.970 ( 3.143 -12.040 10.486) 16.272 2.970 ( 3.143 12.040 10.486) 16.272 3.218 ( -8.916 -10.415 4.202) 14.339 3.218 ( -8.916 10.415 4.202) 14.339 3.434 ( -14.011 -10.633 5.305) 18.371 3.434 ( -14.011 10.633 5.305) 18.371 3.706 ( 5.997 -4.414 -3.723) 8.325 3.706 ( 5.997 4.414 -3.723) 8.325 3.913 ( -1.741 -3.234 2.063) 4.212 3.913 ( -1.741 3.234 2.063) 4.212 4.128 ( 5.344 -9.585 -1.548) 11.083 4.128 ( 5.344 9.585 -1.548) 11.083 4.208 ( 1.721 -3.008 1.192) 3.665 4.208 ( 1.721 3.008 1.192) 3.665 4.408 ( 6.526 -4.297 -4.315) 8.926 4.408 ( 6.526 4.297 -4.315) 8.926 4.758 ( -8.366 -0.428 -4.313) 9.422 4.758 ( -8.366 0.428 -4.313) 9.422 5.192 ( 5.701 -2.530 -5.020) 8.007 5.192 ( 5.701 2.530 -5.020) 8.007 5.316 ( 2.202 -3.384 -1.779) 4.412 5.316 ( 2.202 3.384 -1.779) 4.412 5.556 ( 4.361 -7.961 -9.940) 13.461 5.556 ( 4.361 7.961 -9.940) 13.461 6.009 ( -9.455 -10.860 -5.916) 15.567 6.009 ( -9.455 10.860 -5.916) 15.567 6.297 ( 9.181 -3.748 -3.129) 10.399 6.297 ( 9.181 3.748 -3.129) 10.399 6.850 ( -7.027 -6.879 1.322) 9.922 6.850 ( -7.027 6.879 1.322) 9.922 7.034 ( 4.671 -2.430 -0.263) 5.272 7.034 ( 4.671 2.430 -0.263) 5.272 7.148 ( 1.352 -4.112 -3.597) 5.628 7.148 ( 1.352 4.112 -3.597) 5.628 7.382 ( 0.352 -4.716 1.440) 4.944 7.382 ( 0.352 4.716 1.440) 4.944 7.654 ( -6.681 -8.329 -3.483) 11.231 7.654 ( -6.681 8.329 -3.483) 11.231 8.131 ( 6.306 -3.497 1.006) 7.280 8.131 ( 6.306 3.497 1.006) 7.280 8.311 ( 1.091 -2.548 3.631) 4.568 8.311 ( 1.091 2.548 3.631) 4.568 8.458 ( 1.653 -1.248 -1.111) 2.350 8.458 ( 1.653 1.248 -1.111) 2.350 8.760 ( -8.682 -0.913 0.131) 8.731 8.760 ( -8.682 0.913 0.131) 8.731 9.852 ( 4.152 -3.213 -3.061) 6.077 9.852 ( 4.152 3.213 -3.061) 6.077 10.067 ( -3.625 -3.701 -1.051) 5.286 10.067 ( -3.625 3.701 -1.051) 5.286 10.944 ( 0.871 -5.199 1.350) 5.441 10.944 ( 0.871 5.199 1.350) 5.441 11.050 ( -3.027 -6.473 -2.108) 7.450 11.050 ( -3.027 6.473 -2.108) 7.450 11.838 ( 5.901 -1.824 -3.891) 7.300 11.838 ( 5.901 1.824 -3.891) 7.300 12.014 ( 2.003 -4.440 -4.780) 6.825 12.014 ( 2.003 4.440 -4.780) 6.825 12.538 ( 4.414 -6.365 8.810) 11.730 12.538 ( 4.414 6.365 8.810) 11.730 13.046 ( -12.465 -4.821 2.874) 13.670 13.046 ( -12.465 4.821 2.874) 13.670 14.451 ( 8.378 -6.624 2.585) 10.989 14.451 ( 8.378 6.624 2.585) 10.989 14.796 ( -4.862 -5.262 1.579) 7.337 14.796 ( -4.862 5.262 1.579) 7.337 19.278 ( 0.752 -3.367 -1.286) 3.682 19.278 ( 0.752 3.367 -1.286) 3.682 19.345 ( -1.817 -8.062 -3.715) 9.060 19.345 ( -1.817 8.062 -3.715) 9.060 20.288 ( 7.755 -3.346 -3.573) 9.171 20.288 ( 7.755 3.346 -3.573) 9.171 20.719 ( -8.008 -3.499 -3.405) 9.379 20.719 ( -8.008 3.499 -3.405) 9.379 22.079 ( 5.405 -1.266 -0.767) 5.604 22.079 ( 5.405 1.266 -0.767) 5.604 22.431 ( -7.566 -0.980 -2.162) 7.930 22.431 ( -7.566 0.980 -2.162) 7.930 23.475 ( 4.417 -2.706 7.520) 9.131 23.475 ( 4.417 2.706 7.520) 9.131 23.615 ( -0.734 -4.893 2.809) 5.690 23.615 ( -0.734 4.893 2.809) 5.690 ======================= Grid point 159 (60/75) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( -10.272 -6.892 -0.679) 12.388 2.872 ( 8.469 -6.249 -0.679) 10.547 2.872 ( -8.469 6.249 -0.679) 10.547 2.872 ( 10.272 6.892 -0.679) 12.388 3.192 ( -7.265 -15.272 12.934) 21.291 3.192 ( 6.628 -15.200 12.934) 21.030 3.192 ( -6.628 15.200 12.934) 21.030 3.192 ( 7.265 15.272 12.934) 21.291 3.837 ( -4.873 -6.012 0.625) 7.764 3.837 ( 3.911 -5.833 0.625) 7.051 3.837 ( -3.911 5.833 0.625) 7.051 3.837 ( 4.873 6.012 0.625) 7.764 4.206 ( -1.859 -14.203 -0.129) 14.325 4.206 ( 1.811 -14.202 -0.129) 14.318 4.206 ( -1.811 14.202 -0.129) 14.318 4.206 ( 1.859 14.203 -0.129) 14.325 4.574 ( -6.739 -2.215 -5.328) 8.872 4.574 ( -5.984 -1.583 -5.328) 8.167 4.574 ( 5.984 1.583 -5.328) 8.167 4.574 ( 6.739 2.215 -5.328) 8.872 5.308 ( -2.743 -5.238 -5.016) 7.753 5.308 ( 1.435 -5.106 -5.016) 7.300 5.308 ( -1.435 5.106 -5.016) 7.300 5.308 ( 2.743 5.238 -5.016) 7.753 5.736 ( -9.760 -11.121 -7.206) 16.458 5.736 ( 1.042 -10.007 -7.206) 12.375 5.736 ( -1.042 10.007 -7.206) 12.375 5.736 ( 9.760 11.121 -7.206) 16.458 6.596 ( -13.890 -8.196 1.332) 16.183 6.596 ( -0.548 -4.360 1.332) 4.591 6.596 ( 0.548 4.360 1.332) 4.591 6.596 ( 13.890 8.196 1.332) 16.183 7.126 ( -3.017 -7.131 -0.366) 7.752 7.126 ( 2.872 -7.116 -0.366) 7.683 7.126 ( -2.872 7.116 -0.366) 7.683 7.126 ( 3.017 7.131 -0.366) 7.752 7.484 ( -7.285 -8.675 -3.383) 11.823 7.484 ( 5.239 -8.298 -3.383) 10.380 7.484 ( -5.239 8.298 -3.383) 10.380 7.484 ( 7.285 8.675 -3.383) 11.823 8.276 ( -4.422 -4.165 3.542) 7.032 8.276 ( 0.945 -3.561 3.542) 5.111 8.276 ( -0.945 3.561 3.542) 5.111 8.276 ( 4.422 4.165 3.542) 7.032 8.556 ( -7.859 -1.690 -2.080) 8.303 8.556 ( -7.716 1.517 -2.080) 8.134 8.556 ( 7.716 -1.517 -2.080) 8.134 8.556 ( 7.859 1.691 -2.080) 8.303 9.963 ( -2.379 -15.367 -2.308) 15.721 9.963 ( 0.672 -15.325 -2.308) 15.512 9.963 ( -0.672 15.325 -2.308) 15.512 9.963 ( 2.379 15.367 -2.308) 15.721 10.983 ( -2.548 -5.461 0.170) 6.029 10.983 ( 2.376 -5.442 0.170) 5.940 10.983 ( -2.376 5.442 0.170) 5.940 10.983 ( 2.548 5.461 0.170) 6.029 11.975 ( -4.008 -6.331 -4.588) 8.787 11.975 ( 0.990 -6.026 -4.588) 7.638 11.975 ( -0.990 6.026 -4.588) 7.638 11.975 ( 4.008 6.331 -4.588) 8.787 12.742 ( -11.917 -8.258 6.113) 15.735 12.742 ( -1.388 -5.760 6.113) 8.513 12.742 ( 1.388 5.760 6.113) 8.513 12.742 ( 11.917 8.258 6.113) 15.735 14.646 ( -6.274 -10.660 2.024) 12.534 14.646 ( 1.573 -10.218 2.024) 10.535 14.646 ( -1.573 10.218 2.024) 10.535 14.646 ( 6.274 10.660 2.024) 12.534 19.304 ( -1.492 -6.424 -2.388) 7.014 19.304 ( 1.405 -6.420 -2.388) 6.992 19.304 ( -1.405 6.420 -2.388) 6.992 19.304 ( 1.492 6.424 -2.388) 7.015 20.502 ( -8.577 -8.048 -3.197) 12.188 20.502 ( -1.402 -6.846 -3.197) 7.685 20.502 ( 1.402 6.846 -3.197) 7.685 20.502 ( 8.577 8.048 -3.197) 12.188 22.240 ( -8.491 -1.514 -1.904) 8.833 22.240 ( -7.974 0.403 -1.904) 8.208 22.240 ( 7.974 -0.403 -1.904) 8.208 22.240 ( 8.491 1.514 -1.904) 8.833 23.570 ( -2.579 -5.911 5.094) 8.218 23.570 ( 1.244 -5.802 5.094) 7.821 23.570 ( -1.244 5.802 5.094) 7.821 23.570 ( 2.579 5.911 5.094) 8.218 ======================= Grid point 180 (61/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 0.000 0.000 21.868) 21.868 2.516 ( 0.000 0.000 3.069) 3.069 2.564 ( 0.000 0.000 3.798) 3.798 2.577 ( 0.000 0.000 23.339) 23.339 2.743 ( 0.000 0.000 -3.977) 3.977 2.745 ( 0.000 0.000 -7.725) 7.725 2.917 ( 0.000 0.000 -5.930) 5.930 2.926 ( 0.000 0.000 -19.070) 19.070 3.343 ( 0.000 0.000 3.650) 3.650 3.426 ( 0.000 0.000 -4.103) 4.103 3.657 ( 0.000 0.000 -0.209) 0.209 3.714 ( 0.000 0.000 -1.930) 1.930 4.204 ( 0.000 0.000 7.729) 7.729 4.275 ( 0.000 0.000 1.341) 1.341 4.331 ( 0.000 0.000 1.519) 1.519 4.408 ( 0.000 0.000 -11.067) 11.067 4.603 ( 0.000 0.000 7.729) 7.729 4.609 ( 0.000 0.000 -0.495) 0.495 4.634 ( 0.000 0.000 -3.360) 3.360 4.744 ( 0.000 0.000 -3.915) 3.915 4.987 ( 0.000 0.000 -3.537) 3.537 4.998 ( 0.000 0.000 -5.617) 5.617 5.164 ( 0.000 0.000 9.772) 9.772 5.307 ( 0.000 0.000 -3.779) 3.779 5.604 ( 0.000 0.000 8.123) 8.123 5.873 ( 0.000 0.000 -9.691) 9.691 6.172 ( 0.000 0.000 5.138) 5.138 6.181 ( 0.000 0.000 9.690) 9.690 6.252 ( 0.000 0.000 -0.456) 0.456 6.357 ( 0.000 0.000 -4.640) 4.640 6.614 ( 0.000 0.000 11.960) 11.960 6.776 ( 0.000 0.000 -0.080) 0.080 6.802 ( 0.000 0.000 6.744) 6.744 6.860 ( 0.000 0.000 -1.455) 1.455 6.865 ( 0.000 0.000 -8.898) 8.898 6.893 ( 0.000 0.000 -4.888) 4.888 6.989 ( 0.000 0.000 -10.637) 10.637 7.044 ( 0.000 0.000 -12.615) 12.615 8.154 ( 0.000 0.000 5.238) 5.238 8.207 ( 0.000 0.000 0.513) 0.513 8.251 ( 0.000 0.000 11.836) 11.836 8.384 ( 0.000 0.000 1.712) 1.712 8.409 ( 0.000 0.000 -1.994) 1.994 8.494 ( 0.000 0.000 -8.357) 8.357 8.609 ( 0.000 0.000 -0.095) 0.095 8.690 ( 0.000 0.000 -8.402) 8.402 8.854 ( 0.000 0.000 6.125) 6.125 8.984 ( 0.000 0.000 -5.705) 5.705 9.252 ( 0.000 0.000 3.808) 3.808 9.306 ( 0.000 0.000 -1.557) 1.557 10.421 ( 0.000 0.000 2.849) 2.849 10.529 ( 0.000 0.000 -7.046) 7.046 10.715 ( 0.000 0.000 1.140) 1.140 10.741 ( 0.000 0.000 -1.310) 1.310 11.372 ( 0.000 0.000 1.157) 1.157 11.412 ( 0.000 0.000 -2.981) 2.981 11.599 ( 0.000 0.000 6.204) 6.204 11.608 ( 0.000 0.000 4.432) 4.432 11.687 ( 0.000 0.000 -2.930) 2.930 11.752 ( 0.000 0.000 -7.298) 7.298 12.089 ( 0.000 0.000 2.749) 2.749 12.152 ( 0.000 0.000 -3.218) 3.218 13.151 ( 0.000 0.000 9.915) 9.915 13.315 ( 0.000 0.000 -5.516) 5.516 14.390 ( 0.000 0.000 12.620) 12.620 14.617 ( 0.000 0.000 -8.615) 8.615 15.544 ( 0.000 0.000 -1.408) 1.408 15.545 ( 0.000 0.000 -1.779) 1.779 18.544 ( 0.000 0.000 0.072) 0.072 18.546 ( 0.000 0.000 -0.113) 0.113 18.571 ( 0.000 0.000 0.023) 0.023 18.571 ( 0.000 0.000 -0.017) 0.017 20.370 ( 0.000 0.000 1.722) 1.722 20.404 ( 0.000 0.000 -1.404) 1.404 20.944 ( 0.000 0.000 2.822) 2.822 21.028 ( 0.000 0.000 -4.713) 4.713 21.986 ( 0.000 0.000 1.387) 1.387 22.016 ( 0.000 0.000 -1.470) 1.470 22.497 ( 0.000 0.000 0.761) 0.761 22.531 ( 0.000 0.000 -2.450) 2.450 23.602 ( 0.000 0.000 5.150) 5.150 23.656 ( 0.000 0.000 -1.134) 1.134 23.682 ( 0.000 0.000 10.996) 10.996 23.939 ( 0.000 0.000 -12.473) 12.473 ======================= Grid point 181 (62/75) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 0.481 0.000 15.753) 15.760 2.521 ( -3.400 0.000 4.201) 5.405 2.570 ( 3.744 0.000 6.183) 7.228 2.670 ( 7.275 0.000 18.906) 20.257 2.698 ( -2.077 0.000 -0.802) 2.227 2.794 ( 2.587 0.000 -9.597) 9.940 2.906 ( -1.279 0.000 -0.761) 1.488 2.913 ( -1.479 0.000 -16.999) 17.063 3.089 ( -12.695 0.000 -2.004) 12.852 3.105 ( -14.924 0.000 -5.606) 15.942 3.943 ( 9.929 0.000 4.361) 10.845 3.976 ( 12.267 0.000 -1.694) 12.383 4.263 ( 4.928 0.000 5.982) 7.751 4.334 ( 5.777 0.000 0.260) 5.783 4.408 ( 9.703 0.000 -3.471) 10.305 4.424 ( 0.425 0.000 -8.399) 8.410 4.588 ( 1.382 0.000 6.384) 6.532 4.629 ( 2.787 0.000 6.223) 6.819 4.744 ( 5.523 0.000 -5.446) 7.757 4.750 ( 0.564 0.000 -3.849) 3.890 4.923 ( -4.971 0.000 -3.124) 5.871 4.946 ( -4.275 0.000 -6.411) 7.706 5.141 ( -0.893 0.000 7.868) 7.919 5.255 ( -4.453 0.000 -2.885) 5.305 5.455 ( -11.720 0.000 10.350) 15.636 5.675 ( -15.953 0.000 -2.160) 16.098 6.174 ( 0.162 0.000 6.149) 6.151 6.181 ( -0.075 0.000 9.359) 9.359 6.270 ( 1.514 0.000 -1.428) 2.081 6.344 ( -1.155 0.000 -4.226) 4.381 6.520 ( -2.183 0.000 1.995) 2.957 6.673 ( -6.376 0.000 -7.642) 9.953 6.868 ( 0.593 0.000 -1.984) 2.071 6.891 ( -0.228 0.000 -4.402) 4.408 6.904 ( 5.901 0.000 1.834) 6.179 6.979 ( 2.881 0.000 -2.000) 3.507 7.078 ( 8.262 0.000 -6.462) 10.489 7.136 ( 5.719 0.000 -8.273) 10.057 8.117 ( -2.573 0.000 3.843) 4.624 8.156 ( -3.620 0.000 0.363) 3.638 8.277 ( 2.201 0.000 10.180) 10.415 8.389 ( -1.808 0.000 0.756) 1.960 8.426 ( 4.107 0.000 2.455) 4.785 8.538 ( 2.950 0.000 -7.914) 8.446 8.616 ( 0.681 0.000 -2.047) 2.157 8.672 ( -1.392 0.000 -7.525) 7.653 8.844 ( -0.492 0.000 6.061) 6.081 8.977 ( -1.932 0.000 -6.281) 6.571 9.271 ( 1.404 0.000 3.082) 3.387 9.308 ( 0.022 0.000 -0.644) 0.644 10.428 ( 0.756 0.000 1.289) 1.494 10.505 ( -1.975 0.000 -5.702) 6.034 10.759 ( 3.732 0.000 1.728) 4.112 10.794 ( 3.663 0.000 -1.407) 3.924 11.366 ( -0.261 0.000 1.070) 1.102 11.408 ( -0.630 0.000 -3.207) 3.268 11.604 ( 0.751 0.000 4.129) 4.197 11.623 ( 1.190 0.000 3.418) 3.619 11.678 ( -0.810 0.000 -1.717) 1.899 11.715 ( -3.069 0.000 -5.672) 6.450 12.099 ( 0.822 0.000 1.694) 1.883 12.143 ( -0.768 0.000 -2.494) 2.609 13.140 ( -0.439 0.000 7.716) 7.728 13.254 ( -4.640 0.000 -3.006) 5.529 14.453 ( 5.024 0.000 10.234) 11.401 14.617 ( -0.547 0.000 -4.965) 4.995 15.501 ( -2.332 0.000 -0.960) 2.522 15.525 ( -2.180 0.000 -2.993) 3.703 18.544 ( -0.015 0.000 0.046) 0.048 18.546 ( -0.056 0.000 -0.127) 0.139 18.571 ( 0.041 0.000 0.082) 0.092 18.572 ( 0.036 0.000 -0.036) 0.051 20.425 ( 5.004 0.000 3.241) 5.962 20.487 ( 5.991 0.000 -2.276) 6.409 20.876 ( -4.991 0.000 2.881) 5.763 20.972 ( -5.139 0.000 -5.673) 7.654 22.019 ( 3.347 0.000 1.318) 3.597 22.054 ( 3.351 0.000 -2.031) 3.919 22.407 ( -7.062 0.000 0.769) 7.104 22.439 ( -7.280 0.000 -2.311) 7.638 23.570 ( -1.456 0.000 6.337) 6.502 23.587 ( -0.949 0.000 4.130) 4.237 23.854 ( 8.126 0.000 1.371) 8.241 23.980 ( 2.275 0.000 -9.290) 9.564 ======================= Grid point 182 (63/75) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -3.045 0.000 8.975) 9.478 2.443 ( 3.045 0.000 8.975) 9.478 2.646 ( -2.887 0.000 3.765) 4.745 2.646 ( 2.887 0.000 3.765) 4.745 2.829 ( -6.397 0.000 9.230) 11.230 2.829 ( 6.397 0.000 9.230) 11.230 2.859 ( -3.127 0.000 -12.978) 13.350 2.859 ( 3.127 0.000 -12.978) 13.350 2.934 ( -1.325 0.000 -5.446) 5.604 2.934 ( 1.325 0.000 -5.446) 5.604 4.055 ( -1.900 0.000 0.569) 1.984 4.055 ( 1.900 0.000 0.569) 1.984 4.380 ( -4.504 0.000 0.407) 4.523 4.380 ( 4.504 0.000 0.407) 4.523 4.513 ( -6.443 0.000 -0.260) 6.448 4.513 ( 6.443 0.000 -0.260) 6.448 4.724 ( -4.506 0.000 0.524) 4.537 4.724 ( 4.506 0.000 0.524) 4.537 4.742 ( -9.317 0.000 -0.316) 9.322 4.742 ( 9.317 0.000 -0.316) 9.322 4.860 ( -1.819 0.000 -6.174) 6.436 4.860 ( 1.819 0.000 -6.174) 6.436 5.162 ( -2.254 0.000 1.415) 2.661 5.162 ( 2.254 0.000 1.415) 2.661 5.341 ( -9.181 0.000 8.728) 12.668 5.341 ( 9.181 0.000 8.728) 12.668 6.178 ( -0.178 0.000 8.023) 8.025 6.178 ( 0.178 0.000 8.023) 8.025 6.309 ( -1.842 0.000 -3.040) 3.554 6.309 ( 1.842 0.000 -3.040) 3.554 6.551 ( -4.197 0.000 -6.573) 7.799 6.551 ( 4.197 0.000 -6.573) 7.799 6.882 ( -0.581 0.000 -3.215) 3.267 6.882 ( 0.581 0.000 -3.215) 3.267 6.992 ( -1.792 0.000 -1.483) 2.326 6.992 ( 1.792 0.000 -1.483) 2.326 7.199 ( -1.286 0.000 -4.521) 4.700 7.199 ( 1.286 0.000 -4.521) 4.700 8.094 ( -1.152 0.000 1.645) 2.009 8.094 ( 1.152 0.000 1.645) 2.009 8.336 ( -2.819 0.000 5.959) 6.592 8.336 ( 2.819 0.000 5.959) 6.592 8.536 ( -4.131 0.000 -0.898) 4.227 8.536 ( 4.131 0.000 -0.898) 4.227 8.639 ( -1.427 0.000 -5.280) 5.469 8.639 ( 1.427 0.000 -5.280) 5.469 8.887 ( -4.795 0.000 -2.075) 5.225 8.887 ( 4.795 0.000 -2.075) 5.225 9.299 ( -0.948 0.000 1.336) 1.639 9.299 ( 0.948 0.000 1.336) 1.639 10.458 ( -1.948 0.000 -2.327) 3.034 10.458 ( 1.948 0.000 -2.327) 3.034 10.831 ( -1.319 0.000 0.738) 1.512 10.831 ( 1.319 0.000 0.738) 1.512 11.379 ( -1.540 0.000 -1.678) 2.277 11.379 ( 1.540 0.000 -1.678) 2.277 11.643 ( -2.873 0.000 -0.913) 3.015 11.643 ( 2.873 0.000 -0.913) 3.015 11.653 ( -1.388 0.000 0.952) 1.683 11.653 ( 1.388 0.000 0.952) 1.683 12.122 ( -1.126 0.000 -0.562) 1.259 12.122 ( 1.126 0.000 -0.562) 1.259 13.162 ( -2.854 0.000 2.453) 3.764 13.162 ( 2.854 0.000 2.453) 3.764 14.566 ( -4.298 0.000 3.544) 5.571 14.566 ( 4.298 0.000 3.544) 5.571 15.481 ( -0.913 0.000 -2.594) 2.750 15.481 ( 0.913 0.000 -2.594) 2.750 18.544 ( -0.055 0.000 -0.054) 0.077 18.544 ( 0.055 0.000 -0.054) 0.077 18.572 ( -0.043 0.000 0.036) 0.056 18.572 ( 0.043 0.000 0.036) 0.056 20.545 ( -3.440 0.000 2.673) 4.357 20.545 ( 3.440 0.000 2.673) 4.357 20.841 ( -4.308 0.000 -3.677) 5.664 20.841 ( 4.308 0.000 -3.677) 5.664 22.107 ( -1.875 0.000 -0.680) 1.995 22.107 ( 1.875 0.000 -0.680) 1.995 22.301 ( -1.711 0.000 -0.712) 1.854 22.301 ( 1.711 0.000 -0.712) 1.854 23.570 ( -0.680 0.000 5.330) 5.373 23.570 ( 0.680 0.000 5.330) 5.373 23.981 ( -2.869 0.000 -4.051) 4.964 23.981 ( 2.869 0.000 -4.051) 4.964 ======================= Grid point 185 (64/75) ======================= q-point: ( 0.00 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 0.000 9.279 20.330) 22.348 2.564 ( 0.000 2.983 18.057) 18.302 2.720 ( 0.000 15.283 5.677) 16.303 2.747 ( 0.000 16.492 4.219) 17.023 2.874 ( 0.000 11.964 -4.449) 12.764 2.904 ( 0.000 15.137 -7.330) 16.818 2.958 ( 0.000 5.414 -4.474) 7.024 3.041 ( 0.000 10.994 -17.309) 20.505 3.354 ( 0.000 1.356 3.711) 3.951 3.436 ( 0.000 1.308 -4.062) 4.267 3.611 ( 0.000 -3.978 0.028) 3.978 3.667 ( 0.000 -4.427 -1.671) 4.732 4.179 ( 0.000 -2.559 7.105) 7.552 4.260 ( 0.000 -2.077 2.108) 2.959 4.283 ( 0.000 -5.329 4.579) 7.026 4.382 ( 0.000 -1.840 -11.017) 11.170 4.536 ( 0.000 -5.182 0.858) 5.253 4.575 ( 0.000 -2.819 -2.417) 3.713 4.674 ( 0.000 4.596 0.455) 4.618 4.779 ( 0.000 2.290 -6.132) 6.546 5.020 ( 0.000 1.669 -3.337) 3.731 5.038 ( 0.000 3.046 -3.764) 4.842 5.149 ( 0.000 -0.699 8.576) 8.605 5.259 ( 0.000 -4.264 -2.975) 5.199 5.585 ( 0.000 -1.774 8.503) 8.686 5.782 ( 0.000 -7.984 -2.199) 8.281 6.118 ( 0.000 -6.640 10.084) 12.074 6.212 ( 0.000 1.658 -4.788) 5.066 6.237 ( 0.000 -1.866 0.593) 1.958 6.379 ( 0.000 1.222 -6.583) 6.695 6.627 ( 0.000 1.989 9.838) 10.037 6.761 ( 0.000 -1.938 -3.500) 4.001 6.791 ( 0.000 3.476 -2.842) 4.490 6.833 ( 0.000 1.625 -4.106) 4.416 6.902 ( 0.000 2.582 -3.554) 4.393 6.985 ( 0.000 6.503 4.532) 7.926 7.024 ( 0.000 4.969 -5.891) 7.707 7.184 ( 0.000 9.229 -10.406) 13.909 8.063 ( 0.000 -8.524 4.575) 9.674 8.111 ( 0.000 -8.880 0.296) 8.885 8.279 ( 0.000 2.038 10.787) 10.978 8.315 ( 0.000 -6.423 1.401) 6.574 8.401 ( 0.000 -7.928 -6.377) 10.174 8.428 ( 0.000 1.397 -1.670) 2.178 8.583 ( 0.000 -2.907 -0.081) 2.908 8.648 ( 0.000 -4.023 -7.592) 8.592 8.844 ( 0.000 -0.517 4.392) 4.422 8.945 ( 0.000 -3.138 -4.636) 5.598 9.330 ( 0.000 6.760 2.928) 7.367 9.377 ( 0.000 6.066 -1.429) 6.232 10.422 ( 0.000 -0.249 1.175) 1.201 10.488 ( 0.000 -3.886 -4.697) 6.096 10.731 ( 0.000 1.402 0.577) 1.517 10.749 ( 0.000 0.930 -1.100) 1.440 11.346 ( 0.000 -2.552 0.296) 2.569 11.366 ( 0.000 -4.511 -1.373) 4.716 11.618 ( 0.000 1.848 2.743) 3.307 11.629 ( 0.000 0.792 1.828) 1.992 11.722 ( 0.000 3.363 -1.621) 3.734 11.731 ( 0.000 1.087 -2.452) 2.682 12.220 ( 0.000 6.634 -0.487) 6.652 12.232 ( 0.000 11.895 -1.352) 11.971 13.137 ( 0.000 -1.241 9.886) 9.963 13.299 ( 0.000 -1.481 -5.319) 5.521 14.382 ( 0.000 -0.766 11.822) 11.847 14.594 ( 0.000 -2.323 -7.982) 8.313 15.424 ( 0.000 -11.203 0.336) 11.208 15.448 ( 0.000 -9.297 -2.309) 9.580 18.647 ( 0.000 8.521 -0.060) 8.521 18.647 ( 0.000 8.710 -0.060) 8.710 18.666 ( 0.000 10.690 0.901) 10.728 18.701 ( 0.000 13.299 -2.519) 13.536 20.338 ( 0.000 -3.222 1.838) 3.709 20.375 ( 0.000 -2.960 -1.546) 3.339 20.927 ( 0.000 -1.772 2.398) 2.982 21.002 ( 0.000 -2.614 -4.355) 5.079 21.989 ( 0.000 0.357 1.331) 1.378 22.018 ( 0.000 0.208 -1.402) 1.417 22.495 ( 0.000 -0.220 0.626) 0.663 22.526 ( 0.000 -0.512 -2.315) 2.371 23.592 ( 0.000 -0.937 5.048) 5.134 23.641 ( 0.000 -1.472 -0.678) 1.621 23.667 ( 0.000 -1.333 10.027) 10.115 23.900 ( 0.000 -3.828 -10.995) 11.643 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 2.301 10.771 16.878) 20.154 2.616 ( 3.652 2.415 10.558) 11.430 2.692 ( -1.535 12.695 9.210) 15.759 2.775 ( 2.070 15.468 4.413) 16.218 2.847 ( -1.488 14.958 -2.476) 15.234 2.916 ( -1.167 5.067 -2.680) 5.849 2.964 ( 1.197 12.884 -5.871) 14.209 3.031 ( -2.218 9.787 -12.460) 15.998 3.094 ( -10.892 2.219 -2.814) 11.467 3.101 ( -15.030 0.176 -5.521) 16.013 3.910 ( 10.477 -3.262 4.205) 11.751 3.941 ( 12.948 -3.364 -1.817) 13.501 4.210 ( 2.502 -4.501 7.094) 8.766 4.289 ( 3.309 -5.839 4.053) 7.840 4.355 ( 7.874 -4.972 -1.756) 9.477 4.407 ( 1.145 -1.682 -9.886) 10.094 4.522 ( 0.413 -3.367 2.090) 3.984 4.594 ( 0.857 -5.252 -2.694) 5.964 4.744 ( 1.986 2.336 -0.793) 3.167 4.778 ( 2.606 2.188 -6.160) 7.037 4.952 ( -5.269 1.504 0.246) 5.485 5.008 ( -3.127 4.109 -2.251) 5.633 5.128 ( 0.899 -0.865 6.638) 6.755 5.237 ( -1.351 -1.130 -4.280) 4.628 5.481 ( -8.785 1.970 9.185) 12.861 5.643 ( -11.864 -3.344 0.265) 12.329 6.126 ( 0.398 -5.460 10.114) 11.501 6.206 ( -1.402 2.353 3.050) 4.099 6.249 ( 0.589 -1.583 -1.446) 2.223 6.324 ( -1.246 -1.892 -7.541) 7.874 6.624 ( 0.630 8.999 1.039) 9.081 6.738 ( -2.910 5.506 -6.405) 8.934 6.814 ( 1.523 -2.711 -2.706) 4.122 6.841 ( -0.080 -1.237 -4.856) 5.011 6.927 ( 3.894 2.138 3.073) 5.402 7.006 ( 0.720 2.272 -2.144) 3.206 7.152 ( 7.913 5.636 -2.423) 10.013 7.231 ( 3.502 7.452 -7.668) 11.252 8.023 ( -2.889 -9.124 3.554) 10.209 8.061 ( -3.904 -9.218 0.170) 10.012 8.282 ( 1.264 -0.409 8.739) 8.840 8.372 ( 1.625 -2.367 1.456) 3.219 8.401 ( 1.978 -1.582 0.814) 2.661 8.471 ( 4.390 -5.132 -5.419) 8.659 8.592 ( 0.717 -3.034 -2.609) 4.065 8.634 ( -1.165 -3.583 -6.811) 7.783 8.795 ( -3.773 -3.349 5.025) 7.120 8.902 ( -4.233 -5.690 -4.849) 8.591 9.356 ( 1.784 6.936 2.178) 7.485 9.384 ( 0.471 6.333 -0.421) 6.365 10.437 ( 1.257 0.251 0.247) 1.305 10.490 ( -0.243 -1.852 -4.635) 4.997 10.758 ( 2.558 0.098 1.332) 2.886 10.784 ( 2.437 -0.601 -1.077) 2.731 11.317 ( -1.874 -4.154 1.473) 4.789 11.351 ( -1.791 -5.211 -1.980) 5.856 11.570 ( -0.768 1.231 1.187) 1.875 11.611 ( -2.351 -0.954 -2.160) 3.332 11.788 ( 6.714 9.643 2.601) 12.034 11.841 ( 5.517 6.631 -2.158) 8.892 12.177 ( -3.540 4.443 -0.428) 5.697 12.190 ( -3.492 8.611 -1.443) 9.403 13.125 ( -0.552 -1.472 7.734) 7.892 13.237 ( -4.710 -1.644 -2.819) 5.730 14.442 ( 4.833 -0.904 9.588) 10.775 14.595 ( -0.386 -2.071 -4.525) 4.991 15.396 ( -1.736 -10.173 -0.106) 10.320 15.425 ( -1.995 -9.421 -2.812) 10.032 18.646 ( 0.109 8.522 0.288) 8.527 18.652 ( 0.185 8.126 -0.030) 8.128 18.666 ( 0.105 11.427 0.285) 11.431 18.692 ( -0.682 12.810 -2.080) 12.996 20.395 ( 5.127 -2.958 3.130) 6.695 20.455 ( 5.953 -3.115 -2.268) 7.091 20.857 ( -5.201 -2.041 2.582) 6.154 20.945 ( -5.233 -2.749 -5.349) 7.972 22.025 ( 3.483 0.539 1.242) 3.737 22.058 ( 3.487 0.344 -1.928) 4.000 22.405 ( -7.111 -0.243 0.647) 7.145 22.434 ( -7.279 -0.507 -2.186) 7.617 23.566 ( -1.133 -0.335 6.016) 6.131 23.582 ( -0.709 -0.491 3.946) 4.039 23.825 ( 7.532 -2.838 1.520) 8.191 23.939 ( 2.223 -4.010 -8.106) 9.313 ======================= Grid point 187 (66/75) ======================= q-point: (-0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -3.372 11.947 10.873) 16.502 2.601 ( 3.372 11.947 10.873) 16.502 2.759 ( -5.125 7.701 4.007) 10.081 2.759 ( 5.125 7.701 4.007) 10.081 2.850 ( -3.097 8.722 1.425) 9.365 2.850 ( 3.097 8.722 1.425) 9.365 2.924 ( -1.492 0.602 -5.834) 6.051 2.924 ( 1.492 0.602 -5.834) 6.051 3.021 ( -2.102 13.419 -6.782) 15.182 3.021 ( 2.102 13.419 -6.782) 15.182 4.035 ( -2.150 -2.122 0.947) 3.166 4.035 ( 2.150 -2.122 0.947) 3.166 4.301 ( -4.954 -8.369 5.237) 11.046 4.301 ( 4.954 -8.369 5.237) 11.046 4.470 ( -5.048 -2.492 -5.450) 7.836 4.470 ( 5.048 -2.492 -5.450) 7.836 4.568 ( -4.485 -9.342 -4.866) 11.448 4.568 ( 4.485 -9.342 -4.866) 11.448 4.785 ( -6.632 1.071 4.394) 8.027 4.785 ( 6.632 1.071 4.394) 8.027 4.922 ( -6.401 2.930 -4.849) 8.548 4.922 ( 6.401 2.930 -4.849) 8.548 5.224 ( -5.836 5.512 1.651) 8.196 5.224 ( 5.836 5.512 1.651) 8.196 5.366 ( -8.531 1.990 6.355) 10.823 5.366 ( 8.531 1.990 6.355) 10.823 6.149 ( -2.105 -3.747 6.851) 8.088 6.149 ( 2.105 -3.747 6.851) 8.088 6.297 ( -2.331 0.498 -3.993) 4.650 6.297 ( 2.331 0.498 -3.993) 4.650 6.667 ( -3.005 9.998 -5.198) 11.662 6.667 ( 3.005 9.998 -5.198) 11.662 6.838 ( -0.546 -2.858 -2.812) 4.046 6.838 ( 0.546 -2.858 -2.812) 4.046 6.996 ( -1.882 0.675 -1.032) 2.250 6.996 ( 1.882 0.675 -1.032) 2.250 7.269 ( -1.602 5.784 -3.570) 6.983 7.269 ( 1.602 5.784 -3.570) 6.983 7.992 ( -1.112 -9.949 1.467) 10.118 7.992 ( 1.112 -9.949 1.467) 10.118 8.331 ( -2.700 -0.636 5.343) 6.020 8.331 ( 2.700 -0.636 5.343) 6.020 8.518 ( -3.673 -1.533 -0.826) 4.065 8.518 ( 3.673 -1.533 -0.826) 4.065 8.602 ( -0.966 -3.790 -5.446) 6.705 8.602 ( 0.966 -3.790 -5.446) 6.705 8.782 ( -4.686 -8.274 -1.238) 9.589 8.782 ( 4.686 -8.274 -1.238) 9.589 9.385 ( -0.620 6.803 1.152) 6.927 9.385 ( 0.620 6.803 1.152) 6.927 10.469 ( -1.487 0.376 -2.454) 2.894 10.469 ( 1.487 0.376 -2.454) 2.894 10.810 ( -0.961 -1.740 0.489) 2.048 10.810 ( 0.961 -1.740 0.489) 2.048 11.305 ( -1.321 -5.750 -0.308) 5.908 11.305 ( 1.321 -5.750 -0.308) 5.908 11.577 ( -0.983 0.865 -0.863) 1.568 11.577 ( 0.983 0.865 -0.863) 1.568 11.908 ( -1.735 16.002 0.496) 16.104 11.908 ( 1.735 16.002 0.496) 16.104 12.121 ( -0.724 -0.078 -1.212) 1.414 12.121 ( 0.724 -0.078 -1.212) 1.414 13.144 ( -2.806 -1.749 2.588) 4.199 13.144 ( 2.806 -1.749 2.588) 4.199 14.550 ( -3.985 -1.439 3.399) 5.432 14.550 ( 3.985 -1.439 3.399) 5.432 15.384 ( -0.985 -9.349 -2.141) 9.641 15.384 ( 0.985 -9.349 -2.141) 9.641 18.651 ( -0.242 8.267 0.502) 8.286 18.651 ( 0.242 8.267 0.502) 8.286 18.676 ( -0.728 12.014 -1.176) 12.094 18.676 ( 0.728 12.014 -1.176) 12.094 20.516 ( -3.308 -2.850 2.412) 4.989 20.516 ( 3.308 -2.850 2.412) 4.989 20.814 ( -4.057 -2.721 -3.452) 5.981 20.814 ( 4.057 -2.721 -3.452) 5.981 22.116 ( -1.852 0.861 -0.676) 2.152 22.116 ( 1.852 0.861 -0.676) 2.152 22.295 ( -1.675 -0.634 -0.690) 1.919 22.295 ( 1.675 -0.634 -0.690) 1.919 23.568 ( -0.612 -0.097 5.065) 5.103 23.568 ( 0.612 -0.097 5.065) 5.103 23.942 ( -2.585 -3.811 -3.387) 5.716 23.942 ( 2.585 -3.811 -3.387) 5.716 ======================= Grid point 190 (67/75) ======================= q-point: ( 0.00 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 0.000 6.434 17.202) 18.365 2.714 ( 0.000 10.677 15.239) 18.607 3.029 ( 0.000 9.328 0.129) 9.329 3.071 ( 0.000 18.966 0.236) 18.967 3.121 ( 0.000 16.255 4.362) 16.830 3.184 ( 0.000 9.551 -2.202) 9.801 3.242 ( 0.000 15.841 -8.834) 18.138 3.277 ( 0.000 9.278 -11.856) 15.054 3.425 ( 0.000 7.430 2.719) 7.912 3.503 ( 0.000 3.884 -4.280) 5.779 3.571 ( 0.000 3.363 -0.865) 3.473 3.587 ( 0.000 1.770 0.931) 2.000 4.090 ( 0.000 -7.094 4.164) 8.226 4.127 ( 0.000 -9.916 3.765) 10.607 4.208 ( 0.000 -1.241 5.750) 5.882 4.363 ( 0.000 -0.323 -7.196) 7.203 4.435 ( 0.000 -5.858 1.079) 5.957 4.510 ( 0.000 -4.005 -7.418) 8.430 4.768 ( 0.000 3.817 -0.894) 3.920 4.836 ( 0.000 3.878 -6.685) 7.729 5.030 ( 0.000 -1.376 -0.697) 1.543 5.055 ( 0.000 -0.241 0.101) 0.261 5.168 ( 0.000 2.239 -0.892) 2.410 5.183 ( 0.000 -2.276 -1.832) 2.921 5.536 ( 0.000 -3.588 6.605) 7.517 5.601 ( 0.000 -9.898 2.816) 10.290 5.963 ( 0.000 -7.377 11.367) 13.551 6.186 ( 0.000 -2.770 -0.822) 2.889 6.213 ( 0.000 -1.280 -10.243) 10.323 6.311 ( 0.000 -7.249 -11.336) 13.455 6.690 ( 0.000 4.199 7.989) 9.025 6.858 ( 0.000 6.563 -5.703) 8.694 6.869 ( 0.000 5.080 -0.644) 5.121 6.900 ( 0.000 5.044 -2.845) 5.791 6.979 ( 0.000 4.444 1.866) 4.820 7.099 ( 0.000 5.623 -6.530) 8.617 7.172 ( 0.000 9.437 6.973) 11.733 7.325 ( 0.000 3.955 -7.408) 8.398 7.876 ( 0.000 -8.725 2.146) 8.985 7.896 ( 0.000 -11.917 0.476) 11.926 8.171 ( 0.000 -7.431 1.134) 7.517 8.225 ( 0.000 -7.833 -2.656) 8.271 8.329 ( 0.000 1.481 6.089) 6.266 8.443 ( 0.000 -0.272 -1.924) 1.943 8.504 ( 0.000 -4.722 1.265) 4.888 8.552 ( 0.000 -5.268 -4.963) 7.237 8.846 ( 0.000 0.696 1.656) 1.796 8.891 ( 0.000 -1.975 -2.431) 3.132 9.478 ( 0.000 8.136 1.634) 8.299 9.509 ( 0.000 7.216 -0.975) 7.281 10.383 ( 0.000 -6.892 -1.368) 7.026 10.383 ( 0.000 -4.601 -1.480) 4.834 10.771 ( 0.000 2.964 0.527) 3.011 10.787 ( 0.000 3.376 -1.063) 3.539 11.253 ( 0.000 -6.571 1.454) 6.730 11.275 ( 0.000 -4.717 -1.163) 4.859 11.636 ( 0.000 0.786 -0.114) 0.795 11.661 ( 0.000 2.346 -1.859) 2.993 11.802 ( 0.000 4.407 -0.121) 4.409 11.811 ( 0.000 5.383 -0.947) 5.465 12.385 ( 0.000 9.475 4.085) 10.318 12.476 ( 0.000 11.810 -3.854) 12.423 13.116 ( 0.000 -0.445 9.161) 9.172 13.266 ( 0.000 -1.666 -4.744) 5.028 14.366 ( 0.000 -0.677 9.469) 9.493 14.532 ( 0.000 -3.769 -6.062) 7.138 15.167 ( 0.000 -13.791 2.608) 14.036 15.220 ( 0.000 -13.033 -2.898) 13.351 18.856 ( 0.000 12.532 0.627) 12.547 18.867 ( 0.000 13.025 -0.320) 13.029 18.936 ( 0.000 15.287 1.295) 15.342 19.010 ( 0.000 16.396 -5.965) 17.447 20.254 ( 0.000 -5.004 1.986) 5.384 20.296 ( 0.000 -4.850 -1.885) 5.203 20.875 ( 0.000 -3.512 1.267) 3.734 20.927 ( 0.000 -4.926 -3.385) 5.977 21.998 ( 0.000 0.549 1.101) 1.230 22.022 ( 0.000 0.162 -1.156) 1.167 22.490 ( 0.000 -0.223 0.255) 0.339 22.513 ( 0.000 -0.729 -1.941) 2.074 23.570 ( 0.000 -1.253 4.753) 4.916 23.604 ( 0.000 -2.105 0.480) 2.159 23.638 ( 0.000 -1.421 7.467) 7.601 23.806 ( 0.000 -5.337 -7.457) 9.170 ======================= Grid point 191 (68/75) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 1.707 3.611 12.057) 12.701 2.738 ( 2.017 8.961 10.159) 13.696 2.929 ( -5.158 10.223 6.084) 12.967 3.016 ( -8.348 0.891 0.856) 8.439 3.060 ( -6.425 7.171 -1.438) 9.735 3.070 ( -8.657 6.447 -2.860) 11.166 3.198 ( -1.181 16.584 -3.197) 16.931 3.253 ( -2.450 18.467 -6.190) 19.630 3.333 ( 2.912 22.466 -0.836) 22.669 3.394 ( 0.868 21.734 -4.969) 22.312 3.831 ( 9.983 -4.468 4.406) 11.791 3.856 ( 11.806 -4.944 -1.672) 12.908 4.094 ( -1.149 -7.947 8.293) 11.543 4.113 ( -0.134 -10.189 4.167) 11.009 4.266 ( 6.391 -2.149 0.064) 6.743 4.380 ( 0.947 -0.566 -8.543) 8.614 4.452 ( 1.240 -4.607 -1.349) 4.958 4.510 ( -0.720 -3.378 -7.132) 7.925 4.774 ( -1.709 -0.830 -0.683) 2.019 4.813 ( -2.642 0.458 -4.304) 5.071 4.966 ( -1.358 0.605 3.364) 3.678 5.061 ( -2.121 2.164 -3.201) 4.408 5.141 ( 3.696 2.846 4.099) 6.210 5.234 ( 3.697 0.930 -4.929) 6.231 5.492 ( -4.707 -1.719 4.888) 7.000 5.546 ( -5.020 -6.356 1.460) 8.230 6.000 ( 1.038 -6.352 9.604) 11.561 6.190 ( -8.496 -6.428 -5.724) 12.094 6.214 ( 4.860 -0.739 -0.310) 4.926 6.315 ( 5.772 2.096 -7.614) 9.782 6.711 ( 2.016 0.942 3.684) 4.304 6.842 ( -0.733 2.203 -6.513) 6.915 6.870 ( -1.059 7.951 -1.842) 8.230 6.895 ( -0.863 4.534 -4.861) 6.703 7.002 ( 2.875 6.407 5.726) 9.061 7.113 ( -1.108 10.086 -2.383) 10.422 7.251 ( 7.146 3.498 1.572) 8.111 7.353 ( 2.496 3.673 -6.227) 7.648 7.802 ( -5.342 -12.318 2.489) 13.655 7.836 ( -5.180 -12.198 -0.679) 13.269 8.217 ( 3.856 -5.124 3.334) 7.228 8.298 ( 6.004 -7.057 -4.214) 10.178 8.360 ( 2.126 0.796 4.168) 4.746 8.433 ( 0.239 -0.282 1.608) 1.650 8.503 ( -0.087 -5.186 -1.915) 5.529 8.554 ( 0.210 -4.411 -4.610) 6.384 8.750 ( -7.766 -1.073 1.907) 8.069 8.804 ( -7.345 -3.894 -2.839) 8.785 9.501 ( 1.511 7.771 1.400) 8.039 9.519 ( 0.668 7.331 -0.166) 7.363 10.391 ( 1.282 -6.099 -0.925) 6.301 10.412 ( 1.262 -6.492 -2.758) 7.165 10.783 ( 0.983 2.830 0.595) 3.054 10.795 ( 0.616 2.400 -0.603) 2.550 11.221 ( -2.118 -5.656 1.637) 6.258 11.244 ( -2.490 -5.228 -0.881) 5.858 11.630 ( 0.287 4.080 -0.885) 4.184 11.638 ( -0.354 3.515 -1.489) 3.834 11.912 ( 8.229 3.088 1.191) 8.870 11.956 ( 10.010 4.114 -2.838) 11.188 12.318 ( -5.572 10.329 4.558) 12.590 12.415 ( -5.538 12.777 -4.217) 14.550 13.089 ( -1.590 -2.045 7.538) 7.971 13.195 ( -5.351 -2.566 -2.381) 6.394 14.428 ( 4.783 -0.302 7.694) 9.065 14.548 ( 0.712 -2.412 -3.395) 4.225 15.152 ( -0.894 -13.675 1.564) 13.793 15.196 ( -1.999 -13.144 -2.775) 13.582 18.856 ( 0.043 12.478 0.621) 12.493 18.863 ( -0.234 12.753 0.068) 12.756 18.944 ( 0.694 15.504 0.135) 15.520 18.995 ( -1.220 16.209 -4.768) 16.940 20.319 ( 5.599 -4.457 2.746) 7.665 20.375 ( 6.067 -4.806 -2.310) 8.077 20.797 ( -5.885 -4.043 1.802) 7.364 20.866 ( -5.569 -5.260 -4.450) 8.859 22.039 ( 3.863 0.852 0.974) 4.074 22.066 ( 3.881 0.401 -1.596) 4.215 22.399 ( -7.254 -0.261 0.302) 7.265 22.422 ( -7.307 -0.729 -1.844) 7.571 23.561 ( -0.180 -0.072 5.139) 5.143 23.572 ( -0.049 -0.291 3.402) 3.415 23.754 ( 5.926 -4.167 1.920) 7.495 23.839 ( 1.934 -5.833 -5.304) 8.117 ======================= Grid point 192 (69/75) ======================= q-point: (-0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( -4.072 3.008 5.238) 7.285 2.741 ( 4.072 3.008 5.238) 7.285 2.870 ( -4.069 2.276 -1.146) 4.802 2.870 ( 4.069 2.276 -1.146) 4.802 2.961 ( -3.178 8.594 6.133) 11.027 2.961 ( 3.178 8.594 6.133) 11.027 3.216 ( -1.371 20.361 -4.798) 20.964 3.216 ( 1.371 20.361 -4.798) 20.964 3.394 ( -1.539 23.640 -0.902) 23.707 3.394 ( 1.539 23.640 -0.902) 23.707 3.971 ( -3.657 -4.598 2.887) 6.546 3.971 ( 3.657 -4.598 2.887) 6.546 4.087 ( -4.688 -11.924 4.600) 13.614 4.087 ( 4.688 -11.924 4.600) 13.614 4.408 ( -3.225 -2.804 -8.136) 9.190 4.408 ( 3.225 -2.804 -8.136) 9.190 4.459 ( -1.737 -2.293 -2.184) 3.612 4.459 ( 1.737 -2.293 -2.184) 3.612 4.740 ( -1.278 -5.862 -0.834) 6.058 4.740 ( 1.278 -5.862 -0.834) 6.058 5.004 ( -2.826 6.393 1.094) 7.075 5.004 ( 2.826 6.393 1.094) 7.075 5.309 ( -7.891 1.942 0.191) 8.129 5.309 ( 7.891 1.942 0.191) 8.129 5.391 ( -6.791 0.339 1.335) 6.930 5.391 ( 6.791 0.339 1.335) 6.930 6.037 ( -4.143 -7.562 1.473) 8.748 6.037 ( 4.143 -7.562 1.473) 8.748 6.341 ( -3.910 4.100 -0.740) 5.714 6.341 ( 3.910 4.100 -0.740) 5.714 6.793 ( -4.448 0.624 0.332) 4.504 6.793 ( 4.448 0.624 0.332) 4.504 6.864 ( -1.323 4.866 -7.599) 9.120 6.864 ( 1.323 4.866 -7.599) 9.120 7.068 ( -2.676 8.670 2.198) 9.336 7.068 ( 2.676 8.670 2.198) 9.336 7.379 ( -2.443 4.738 -2.213) 5.771 7.379 ( 2.443 4.738 -2.213) 5.771 7.735 ( -1.517 -15.501 0.271) 15.577 7.735 ( 1.517 -15.501 0.271) 15.577 8.311 ( -3.803 -1.099 3.549) 5.317 8.311 ( 3.803 -1.099 3.549) 5.317 8.468 ( -3.892 -4.808 -1.055) 6.275 8.468 ( 3.892 -4.808 -1.055) 6.275 8.526 ( -5.354 -1.708 -3.487) 6.614 8.526 ( 5.354 -1.708 -3.487) 6.614 8.637 ( -4.203 -6.139 -0.736) 7.477 8.637 ( 4.203 -6.139 -0.736) 7.477 9.524 ( -0.402 7.493 0.946) 7.563 9.524 ( 0.402 7.493 0.946) 7.563 10.418 ( -0.739 -6.781 -2.256) 7.184 10.418 ( 0.739 -6.781 -2.256) 7.184 10.802 ( -0.348 1.829 0.227) 1.875 10.802 ( 0.348 1.829 0.227) 1.875 11.200 ( -0.746 -5.002 0.562) 5.088 11.200 ( 0.746 -5.002 0.562) 5.088 11.640 ( -0.159 5.164 -1.352) 5.341 11.640 ( 0.159 5.164 -1.352) 5.341 12.089 ( -4.850 -1.376 0.082) 5.042 12.089 ( 4.850 -1.376 0.082) 5.042 12.255 ( -6.274 16.909 -0.910) 18.059 12.255 ( 6.274 16.909 -0.910) 18.059 13.094 ( -2.725 -3.534 2.857) 5.299 13.094 ( 2.725 -3.534 2.857) 5.299 14.526 ( -3.163 -0.482 2.858) 4.290 14.526 ( 3.163 -0.482 2.858) 4.290 15.153 ( -1.307 -13.478 -1.279) 13.602 15.153 ( 1.307 -13.478 -1.279) 13.602 18.859 ( -0.173 12.468 0.502) 12.479 18.859 ( 0.173 12.468 0.502) 12.479 18.966 ( -1.259 15.864 -2.281) 16.076 18.966 ( 1.259 15.864 -2.281) 16.076 20.445 ( -3.052 -3.845 1.733) 5.206 20.445 ( 3.052 -3.845 1.733) 5.206 20.734 ( -3.474 -5.567 -2.909) 7.178 20.734 ( 3.474 -5.567 -2.909) 7.178 22.140 ( -1.784 1.576 -0.666) 2.472 22.140 ( 1.784 1.576 -0.666) 2.472 22.277 ( -1.602 -1.185 -0.645) 2.094 22.277 ( 1.602 -1.185 -0.645) 2.094 23.570 ( -0.421 0.424 4.327) 4.368 23.570 ( 0.421 0.424 4.327) 4.368 23.845 ( -1.920 -5.750 -1.782) 6.318 23.845 ( 1.920 -5.750 -1.782) 6.318 ======================= Grid point 195 (70/75) ======================= q-point: ( 0.00 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 0.000 9.107 13.642) 16.403 2.909 ( 0.000 9.613 7.975) 12.490 3.148 ( 0.000 -3.905 8.480) 9.336 3.231 ( 0.000 5.780 1.098) 5.883 3.272 ( 0.000 -6.680 -3.212) 7.412 3.373 ( 0.000 1.469 -9.319) 9.434 3.385 ( 0.000 10.254 1.223) 10.326 3.426 ( 0.000 13.585 -0.508) 13.594 3.633 ( 0.000 12.561 -1.986) 12.717 3.653 ( 0.000 14.500 -3.928) 15.023 3.727 ( 0.000 -0.542 5.358) 5.386 3.788 ( 0.000 14.175 0.618) 14.188 3.921 ( 0.000 -10.969 -0.222) 10.972 3.978 ( 0.000 -0.237 -6.937) 6.941 4.255 ( 0.000 3.574 11.469) 12.013 4.289 ( 0.000 -6.621 0.875) 6.678 4.305 ( 0.000 -7.634 -1.901) 7.867 4.455 ( 0.000 -0.797 -6.213) 6.264 4.807 ( 0.000 1.068 0.632) 1.241 4.900 ( 0.000 1.090 -6.155) 6.251 4.970 ( 0.000 -3.181 -0.912) 3.309 5.038 ( 0.000 -2.007 -3.936) 4.418 5.215 ( 0.000 5.525 -1.552) 5.739 5.238 ( 0.000 4.324 -3.006) 5.266 5.422 ( 0.000 -7.949 2.472) 8.324 5.439 ( 0.000 -5.574 -0.313) 5.582 5.898 ( 0.000 1.481 9.797) 9.909 6.136 ( 0.000 -6.683 -11.373) 13.192 6.147 ( 0.000 -0.979 -1.617) 1.890 6.202 ( 0.000 -3.013 -4.698) 5.581 6.788 ( 0.000 5.681 5.009) 7.574 6.899 ( 0.000 1.741 -5.217) 5.500 6.961 ( 0.000 1.800 -0.289) 1.823 6.981 ( 0.000 1.358 -3.393) 3.655 7.052 ( 0.000 0.071 2.802) 2.803 7.111 ( 0.000 -4.098 -2.651) 4.881 7.358 ( 0.000 2.976 0.742) 3.067 7.390 ( 0.000 9.935 -2.470) 10.237 7.707 ( 0.000 -5.887 3.573) 6.887 7.771 ( 0.000 -2.998 -2.509) 3.909 8.063 ( 0.000 -2.953 1.333) 3.240 8.107 ( 0.000 -4.055 -2.350) 4.687 8.346 ( 0.000 0.156 4.169) 4.172 8.405 ( 0.000 -3.271 -1.278) 3.512 8.424 ( 0.000 -2.724 1.178) 2.968 8.466 ( 0.000 -3.389 -2.618) 4.283 8.867 ( 0.000 1.246 0.538) 1.358 8.876 ( 0.000 0.274 -0.388) 0.475 9.644 ( 0.000 8.685 0.388) 8.694 9.658 ( 0.000 7.972 -0.717) 8.004 10.222 ( 0.000 -9.001 0.276) 9.005 10.241 ( 0.000 -9.203 -1.564) 9.335 10.854 ( 0.000 5.456 1.176) 5.581 10.884 ( 0.000 6.296 -1.842) 6.559 11.121 ( 0.000 -6.889 2.508) 7.331 11.165 ( 0.000 -6.467 -2.028) 6.778 11.664 ( 0.000 1.876 -0.664) 1.990 11.697 ( 0.000 1.042 -3.338) 3.497 11.880 ( 0.000 3.290 0.042) 3.290 11.898 ( 0.000 3.040 -1.697) 3.482 12.557 ( 0.000 7.496 6.341) 9.818 12.644 ( 0.000 4.679 -0.872) 4.760 13.139 ( 0.000 2.930 5.055) 5.843 13.239 ( 0.000 -1.230 -3.504) 3.714 14.363 ( 0.000 0.580 5.786) 5.815 14.456 ( 0.000 -3.826 -2.861) 4.777 14.938 ( 0.000 -8.597 2.462) 8.942 14.984 ( 0.000 -10.169 -2.147) 10.393 19.104 ( 0.000 11.977 0.326) 11.981 19.115 ( 0.000 11.381 -0.518) 11.393 19.197 ( 0.000 9.923 0.920) 9.966 19.265 ( 0.000 8.145 -5.847) 10.026 20.167 ( 0.000 -3.119 1.195) 3.340 20.203 ( 0.000 -4.202 -2.020) 4.662 20.800 ( 0.000 -3.693 -0.100) 3.694 20.824 ( 0.000 -5.098 -2.156) 5.535 22.009 ( 0.000 0.535 0.625) 0.823 22.023 ( 0.000 -0.103 -0.681) 0.688 22.488 ( 0.000 -0.006 -0.262) 0.262 22.500 ( 0.000 -0.606 -1.415) 1.539 23.549 ( 0.000 -0.718 4.192) 4.253 23.566 ( 0.000 -1.622 1.899) 2.498 23.622 ( 0.000 -0.018 4.082) 4.082 23.708 ( 0.000 -4.392 -3.387) 5.546 ======================= Grid point 196 (71/75) ======================= q-point: ( 0.25 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( -2.219 5.354 9.156) 10.836 2.875 ( -3.779 4.717 0.447) 6.060 2.979 ( -8.600 -1.538 2.798) 9.174 3.059 ( -10.973 -0.100 -4.095) 11.712 3.159 ( -3.857 9.966 7.627) 13.129 3.294 ( -6.193 11.282 0.566) 12.883 3.486 ( 3.102 8.799 -3.213) 9.868 3.529 ( 1.716 2.780 -3.778) 4.995 3.694 ( 4.319 6.114 6.865) 10.157 3.723 ( 4.933 11.028 3.565) 12.595 3.761 ( 4.246 -0.334 1.074) 4.392 3.820 ( 3.900 5.609 -3.700) 7.770 3.933 ( 1.146 -1.508 6.465) 6.737 4.043 ( 1.403 3.822 -5.126) 6.547 4.292 ( 3.504 4.288 5.438) 7.761 4.333 ( 3.929 -7.829 -0.305) 8.765 4.360 ( 4.206 -3.738 -3.175) 6.461 4.453 ( -0.032 -1.809 -6.206) 6.465 4.717 ( -8.865 -3.082 -0.044) 9.385 4.762 ( -10.047 -4.466 -2.228) 11.218 5.017 ( 5.538 3.055 -1.775) 6.569 5.072 ( 4.777 -0.936 -4.775) 6.819 5.248 ( 1.543 6.442 1.042) 6.705 5.287 ( 3.900 4.835 -3.295) 7.031 5.399 ( -1.840 -6.426 1.758) 6.911 5.440 ( 0.021 -3.583 -3.996) 5.367 5.900 ( -3.711 -3.693 4.306) 6.779 6.030 ( -9.428 -8.708 -7.996) 15.121 6.230 ( 10.279 2.707 3.525) 11.199 6.348 ( 11.870 0.280 -4.584) 12.728 6.771 ( -2.296 5.239 5.398) 7.865 6.904 ( 0.795 4.380 -5.303) 6.924 6.925 ( -4.218 0.048 -1.003) 4.336 6.964 ( -1.221 2.215 -3.523) 4.337 7.131 ( 6.589 1.013 3.852) 7.699 7.205 ( 6.536 -5.668 -2.792) 9.091 7.345 ( -1.358 4.200 0.066) 4.415 7.369 ( 0.128 4.603 -2.618) 5.297 7.597 ( -8.756 -6.223 3.957) 11.447 7.678 ( -7.694 -4.060 -3.726) 9.464 8.140 ( 6.633 -2.014 1.855) 7.176 8.191 ( 7.350 -3.640 -2.605) 8.606 8.373 ( 1.340 0.218 2.838) 3.146 8.409 ( -0.299 -2.194 3.364) 4.027 8.429 ( 1.359 -1.877 -2.253) 3.232 8.473 ( 0.714 -3.565 -2.642) 4.494 8.749 ( -9.764 0.601 0.234) 9.785 8.761 ( -9.537 -0.662 -0.944) 9.607 9.665 ( 1.580 9.223 0.657) 9.380 9.679 ( 1.407 9.233 -0.613) 9.360 10.211 ( -0.577 -11.183 -0.041) 11.198 10.233 ( -0.875 -11.361 -1.978) 11.565 10.863 ( 0.729 5.257 0.894) 5.382 10.883 ( -0.109 5.966 -1.044) 6.057 11.106 ( -0.947 -6.086 1.996) 6.474 11.138 ( -2.043 -5.918 -1.243) 6.383 11.710 ( 3.419 4.313 -0.967) 5.588 11.729 ( 2.616 4.540 -2.483) 5.798 11.939 ( 4.601 0.153 0.634) 4.647 11.981 ( 5.291 -0.957 -3.399) 6.361 12.536 ( -0.796 10.593 6.402) 12.402 12.633 ( -1.165 8.161 -2.272) 8.551 13.055 ( -5.901 -0.920 5.544) 8.148 13.139 ( -7.615 -3.236 -1.850) 8.478 14.442 ( 5.984 1.947 4.822) 7.928 14.515 ( 4.090 -0.912 -1.929) 4.613 14.909 ( -2.151 -10.093 2.124) 10.536 14.951 ( -2.787 -11.028 -1.988) 11.547 19.102 ( -0.106 11.806 0.294) 11.810 19.109 ( -0.402 11.482 -0.252) 11.492 19.203 ( 0.558 9.474 -0.099) 9.491 19.250 ( -1.221 8.275 -4.663) 9.577 20.246 ( 6.683 -2.275 1.502) 7.218 20.288 ( 6.968 -3.621 -2.302) 8.183 20.710 ( -7.110 -4.200 0.715) 8.289 20.752 ( -6.456 -5.910 -3.071) 9.276 22.056 ( 4.335 0.800 0.457) 4.432 22.071 ( 4.363 0.085 -1.013) 4.480 22.396 ( -7.424 -0.031 -0.210) 7.427 22.408 ( -7.400 -0.619 -1.360) 7.550 23.566 ( 1.436 0.638 3.967) 4.267 23.577 ( 1.037 0.786 2.495) 2.814 23.677 ( 3.514 -3.305 2.357) 5.369 23.729 ( 1.244 -5.118 -2.152) 5.690 ======================= Grid point 197 (72/75) ======================= q-point: (-0.50 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -5.223 2.653 1.860) 6.146 2.792 ( 5.223 2.653 1.860) 6.146 2.870 ( -3.336 -0.877 -3.669) 5.036 2.870 ( 3.336 -0.877 -3.669) 5.036 3.176 ( -4.059 11.606 8.786) 15.112 3.176 ( 4.059 11.606 8.786) 15.112 3.524 ( -0.868 6.470 -4.948) 8.192 3.524 ( 0.868 6.470 -4.948) 8.192 3.747 ( -2.017 3.932 5.579) 7.117 3.747 ( 2.017 3.932 5.579) 7.117 3.877 ( -5.215 1.638 6.796) 8.722 3.877 ( 5.215 1.638 6.796) 8.722 3.992 ( -6.116 6.473 -2.453) 9.237 3.992 ( 6.116 6.473 -2.453) 9.237 4.384 ( -2.587 -1.360 -2.520) 3.859 4.384 ( 2.587 -1.360 -2.520) 3.859 4.442 ( -3.402 0.728 -2.446) 4.253 4.442 ( 3.402 0.728 -2.446) 4.253 4.584 ( -2.947 -8.925 -2.557) 9.741 4.584 ( 2.947 -8.925 -2.557) 9.741 5.138 ( -2.805 5.719 0.244) 6.375 5.138 ( 2.805 5.719 0.244) 6.375 5.290 ( -4.307 -3.309 -2.301) 5.899 5.290 ( 4.307 -3.309 -2.301) 5.899 5.421 ( -3.381 4.982 -2.478) 6.512 5.421 ( 3.381 4.982 -2.478) 6.512 5.852 ( -3.531 -11.387 -2.787) 12.243 5.852 ( 3.531 -11.387 -2.787) 12.243 6.467 ( -6.377 8.739 2.412) 11.084 6.467 ( 6.377 8.739 2.412) 11.084 6.782 ( -6.761 -3.161 2.358) 7.827 6.782 ( 6.761 -3.161 2.358) 7.827 6.933 ( -1.585 4.868 -5.914) 7.822 6.933 ( 1.585 4.868 -5.914) 7.822 7.251 ( -3.006 4.118 0.659) 5.141 7.251 ( 3.006 4.118 0.659) 5.141 7.394 ( -8.004 -5.820 3.254) 10.418 7.394 ( 8.004 -5.820 3.254) 10.418 7.483 ( -8.857 -3.896 -5.000) 10.892 7.483 ( 8.857 -3.896 -5.000) 10.892 8.302 ( -5.607 0.382 1.784) 5.897 8.302 ( 5.607 0.382 1.784) 5.897 8.381 ( -4.842 -3.224 0.120) 5.818 8.381 ( 4.842 -3.224 0.120) 5.818 8.519 ( -5.970 -0.087 -0.978) 6.050 8.519 ( 5.970 -0.087 -0.978) 6.050 8.545 ( -5.570 -2.971 -1.343) 6.454 8.545 ( 5.570 -2.971 -1.343) 6.454 9.693 ( -0.472 10.328 0.277) 10.342 9.693 ( 0.472 10.328 0.277) 10.342 10.211 ( -0.700 -13.529 -1.449) 13.624 10.211 ( 0.700 -13.529 -1.449) 13.624 10.878 ( -0.452 5.340 0.151) 5.361 10.878 ( 0.452 5.340 0.151) 5.361 11.101 ( -0.828 -5.338 0.531) 5.428 11.101 ( 0.828 -5.338 0.531) 5.428 11.765 ( -0.499 7.294 -1.619) 7.489 11.765 ( 0.499 7.294 -1.619) 7.489 12.026 ( -1.960 -4.806 -1.244) 5.338 12.026 ( 1.960 -4.806 -1.244) 5.338 12.575 ( -3.882 15.186 0.897) 15.700 12.575 ( 3.882 15.186 0.897) 15.700 12.999 ( -2.778 -6.483 2.848) 7.606 12.999 ( 2.778 -6.483 2.848) 7.606 14.552 ( -2.235 3.597 1.850) 4.621 14.552 ( 2.235 3.597 1.850) 4.621 14.891 ( -1.495 -12.833 -0.386) 12.926 14.891 ( 1.495 -12.833 -0.386) 12.926 19.102 ( -0.189 11.593 0.112) 11.595 19.102 ( 0.189 11.593 0.112) 11.595 19.222 ( -1.134 8.748 -2.295) 9.115 19.222 ( 1.134 8.748 -2.295) 9.115 20.396 ( -2.849 -0.248 0.584) 2.919 20.396 ( 2.849 -0.248 0.584) 2.919 20.602 ( -2.929 -7.710 -2.182) 8.531 20.602 ( 2.929 -7.710 -2.182) 8.531 22.175 ( -1.684 1.972 -0.649) 2.673 22.175 ( 1.684 1.972 -0.649) 2.673 22.249 ( -1.559 -1.649 -0.619) 2.352 22.249 ( 1.559 -1.649 -0.619) 2.352 23.590 ( -0.251 1.785 3.212) 3.683 23.590 ( 0.251 1.785 3.212) 3.683 23.733 ( -1.195 -5.417 0.075) 5.548 23.733 ( 1.195 -5.417 0.075) 5.548 ======================= Grid point 200 (73/75) ======================= q-point: ( 0.00 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 0.000 -9.186 10.239) 13.755 2.993 ( 0.000 9.186 10.239) 13.755 3.100 ( 0.000 -9.541 2.050) 9.759 3.100 ( 0.000 9.541 2.050) 9.759 3.339 ( 0.000 -3.615 -2.225) 4.245 3.339 ( 0.000 3.615 -2.225) 4.245 3.579 ( 0.000 -10.024 4.747) 11.091 3.579 ( 0.000 10.024 4.747) 11.091 3.694 ( 0.000 -12.240 -2.819) 12.560 3.694 ( 0.000 12.240 -2.819) 12.560 3.804 ( 0.000 -2.022 -3.522) 4.061 3.804 ( 0.000 2.022 -3.522) 4.061 4.049 ( 0.000 -10.963 0.837) 10.995 4.049 ( 0.000 10.963 0.837) 10.995 4.105 ( 0.000 -9.207 -4.619) 10.301 4.105 ( 0.000 9.207 -4.619) 10.301 4.406 ( 0.000 -5.571 5.423) 7.775 4.406 ( 0.000 5.571 5.423) 7.775 4.848 ( 0.000 -3.505 1.312) 3.743 4.848 ( 0.000 3.505 1.312) 3.743 4.985 ( 0.000 -2.909 -7.408) 7.958 4.985 ( 0.000 2.909 -7.408) 7.958 5.304 ( 0.000 -3.086 0.027) 3.086 5.304 ( 0.000 3.086 0.027) 3.086 5.342 ( 0.000 -4.940 -3.207) 5.890 5.342 ( 0.000 4.940 -3.207) 5.890 5.999 ( 0.000 -7.226 -1.367) 7.354 5.999 ( 0.000 7.226 -1.367) 7.354 6.154 ( 0.000 -1.711 -1.737) 2.438 6.154 ( 0.000 1.711 -1.737) 2.438 6.893 ( 0.000 -4.028 0.890) 4.125 6.893 ( 0.000 4.028 0.890) 4.125 6.982 ( 0.000 -0.219 -2.354) 2.364 6.982 ( 0.000 0.219 -2.354) 2.364 7.022 ( 0.000 -1.745 -2.463) 3.019 7.022 ( 0.000 1.745 -2.463) 3.019 7.449 ( 0.000 -3.490 0.951) 3.617 7.449 ( 0.000 3.490 0.951) 3.617 7.704 ( 0.000 -3.857 -0.284) 3.868 7.704 ( 0.000 3.857 -0.284) 3.868 8.056 ( 0.000 -1.524 -0.108) 1.527 8.056 ( 0.000 1.524 -0.108) 1.527 8.352 ( 0.000 -1.440 2.589) 2.962 8.352 ( 0.000 1.440 2.589) 2.962 8.416 ( 0.000 -1.510 -1.856) 2.393 8.416 ( 0.000 1.510 -1.856) 2.393 8.882 ( 0.000 -0.110 0.316) 0.334 8.882 ( 0.000 0.110 0.316) 0.334 9.763 ( 0.000 -0.431 -0.747) 0.862 9.763 ( 0.000 0.431 -0.747) 0.862 10.108 ( 0.000 -0.806 0.138) 0.818 10.108 ( 0.000 0.806 0.138) 0.818 10.969 ( 0.000 -4.525 1.088) 4.654 10.969 ( 0.000 4.525 1.088) 4.654 11.037 ( 0.000 -4.930 -1.328) 5.106 11.037 ( 0.000 4.930 -1.328) 5.106 11.696 ( 0.000 -1.077 -2.114) 2.372 11.696 ( 0.000 1.077 -2.114) 2.372 11.921 ( 0.000 -0.672 -1.108) 1.296 11.921 ( 0.000 0.672 -1.108) 1.296 12.659 ( 0.000 -2.648 4.591) 5.300 12.659 ( 0.000 2.648 4.591) 5.300 13.203 ( 0.000 -2.794 -0.581) 2.853 13.203 ( 0.000 2.794 -0.581) 2.853 14.393 ( 0.000 -2.494 1.361) 2.841 14.393 ( 0.000 2.494 1.361) 2.841 14.864 ( 0.000 -1.391 0.161) 1.401 14.864 ( 0.000 1.391 0.161) 1.401 19.256 ( 0.000 -0.739 -0.368) 0.825 19.256 ( 0.000 0.739 -0.368) 0.825 19.298 ( 0.000 -3.247 -1.863) 3.744 19.298 ( 0.000 3.247 -1.863) 3.744 20.149 ( 0.000 -1.120 -1.000) 1.501 20.149 ( 0.000 1.120 -1.000) 1.501 20.762 ( 0.000 -0.555 -1.137) 1.265 20.762 ( 0.000 0.555 -1.137) 1.265 22.018 ( 0.000 -0.372 -0.030) 0.373 22.018 ( 0.000 0.372 -0.030) 0.373 22.490 ( 0.000 -0.309 -0.835) 0.891 22.490 ( 0.000 0.309 -0.835) 0.891 23.546 ( 0.000 -0.438 3.213) 3.243 23.546 ( 0.000 0.438 3.213) 3.243 23.643 ( 0.000 -2.224 0.462) 2.272 23.643 ( 0.000 2.224 0.462) 2.272 ======================= Grid point 202 (74/75) ======================= q-point: ( 0.25 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -6.369 -4.671 4.797) 9.241 2.859 ( -6.369 4.671 4.797) 9.241 3.017 ( -7.949 -3.649 -3.327) 9.358 3.017 ( -7.949 3.649 -3.327) 9.358 3.368 ( 0.568 -10.722 7.815) 13.280 3.368 ( 0.568 10.722 7.815) 13.280 3.490 ( -5.615 -7.128 -0.007) 9.074 3.490 ( -5.615 7.128 -0.007) 9.074 3.722 ( 6.370 -2.110 2.458) 7.146 3.722 ( 6.370 2.110 2.458) 7.146 3.877 ( 0.925 -0.773 -2.691) 2.949 3.877 ( 0.925 0.773 -2.691) 2.949 4.130 ( 5.773 -12.843 1.675) 14.180 4.130 ( 5.773 12.843 1.675) 14.180 4.199 ( 6.509 -10.048 -3.847) 12.575 4.199 ( 6.509 10.048 -3.847) 12.575 4.405 ( 0.318 -4.596 3.388) 5.719 4.405 ( 0.318 4.596 3.388) 5.719 4.699 ( -11.286 -1.357 -1.160) 11.426 4.699 ( -11.286 1.357 -1.160) 11.426 5.052 ( 6.543 -1.012 -5.251) 8.450 5.052 ( 6.543 1.012 -5.251) 8.450 5.311 ( -1.470 -1.591 0.012) 2.166 5.311 ( -1.470 1.591 0.012) 2.166 5.394 ( 6.006 -3.554 -4.429) 8.266 5.394 ( 6.006 3.554 -4.429) 8.266 5.893 ( -11.101 -4.005 -3.869) 12.419 5.893 ( -11.101 4.005 -3.869) 12.419 6.307 ( 14.628 -4.159 2.277) 15.377 6.307 ( 14.628 4.159 2.277) 15.377 6.883 ( -5.970 -4.617 1.464) 7.688 6.883 ( -5.970 4.617 1.464) 7.688 7.005 ( 5.332 -3.162 -2.035) 6.524 7.005 ( 5.332 3.162 -2.035) 6.524 7.059 ( 2.295 -3.919 -3.061) 5.477 7.059 ( 2.295 3.920 -3.061) 5.477 7.412 ( -2.118 -2.995 0.925) 3.783 7.412 ( -2.118 2.995 0.925) 3.783 7.605 ( -7.871 -4.233 -1.088) 9.003 7.605 ( -7.871 4.233 -1.088) 9.003 8.142 ( 7.581 -1.697 0.170) 7.771 8.142 ( 7.581 1.697 0.170) 7.771 8.377 ( 1.323 -0.957 2.597) 3.068 8.377 ( 1.323 0.957 2.597) 3.068 8.424 ( 0.982 -1.353 -1.913) 2.541 8.424 ( 0.982 1.353 -1.913) 2.541 8.758 ( -10.282 -0.134 -0.110) 10.284 8.758 ( -10.282 0.134 -0.110) 10.284 9.813 ( 4.311 -1.036 -0.768) 4.500 9.813 ( 4.311 1.036 -0.768) 4.500 10.055 ( -4.488 -1.255 -0.179) 4.663 10.055 ( -4.488 1.255 -0.179) 4.663 10.972 ( 0.423 -3.959 0.981) 4.101 10.972 ( 0.423 3.959 0.981) 4.101 11.021 ( -1.296 -4.293 -0.761) 4.548 11.021 ( -1.296 4.293 -0.761) 4.548 11.772 ( 6.094 -0.964 -1.855) 6.442 11.772 ( 6.094 0.964 -1.855) 6.442 11.947 ( 1.090 -1.498 -1.513) 2.392 11.947 ( 1.090 1.498 -1.513) 2.392 12.683 ( 3.124 -3.349 4.075) 6.131 12.683 ( 3.124 3.349 4.075) 6.131 13.074 ( -10.300 -2.850 0.229) 10.690 13.074 ( -10.300 2.850 0.229) 10.690 14.492 ( 7.766 -2.259 1.078) 8.159 14.492 ( 7.766 2.259 1.078) 8.159 14.814 ( -4.486 -1.554 0.311) 4.758 14.814 ( -4.486 1.554 0.311) 4.758 19.258 ( 0.178 -1.418 -0.531) 1.524 19.258 ( 0.178 1.418 -0.531) 1.524 19.286 ( -0.934 -2.969 -1.571) 3.486 19.286 ( -0.934 2.969 -1.571) 3.486 20.241 ( 7.849 -1.339 -1.034) 8.029 20.241 ( 7.849 1.339 -1.034) 8.029 20.672 ( -7.731 -1.211 -1.061) 7.896 20.672 ( -7.731 1.211 -1.061) 7.896 22.068 ( 4.576 -0.416 -0.263) 4.602 22.068 ( 4.576 0.416 -0.263) 4.602 22.399 ( -7.483 -0.314 -0.795) 7.531 22.399 ( -7.483 0.314 -0.795) 7.531 23.584 ( 2.950 -0.754 2.695) 4.066 23.584 ( 2.950 0.754 2.695) 4.066 23.655 ( 0.565 -1.850 0.916) 2.140 23.655 ( 0.565 1.850 0.916) 2.140 ======================= Grid point 204 (75/75) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( -4.991 -2.104 -1.272) 5.564 2.841 ( -2.742 0.278 -1.272) 3.035 2.841 ( 2.742 -0.278 -1.272) 3.036 2.841 ( 4.991 2.104 -1.272) 5.564 3.402 ( -2.795 -11.500 5.766) 13.165 3.402 ( 2.794 -11.499 5.766) 13.164 3.402 ( -2.794 11.499 5.766) 13.164 3.402 ( 2.795 11.500 5.766) 13.165 3.844 ( -2.712 -4.410 -0.213) 5.181 3.844 ( 0.443 -4.202 -0.213) 4.231 3.844 ( -0.443 4.202 -0.213) 4.231 3.844 ( 2.712 4.410 -0.213) 5.181 4.247 ( -3.301 -12.846 2.866) 13.569 4.247 ( 3.296 -12.845 2.866) 13.568 4.247 ( -3.296 12.845 2.866) 13.568 4.247 ( 3.301 12.846 2.866) 13.569 4.476 ( -6.780 -1.951 -3.371) 7.819 4.476 ( -5.586 -0.342 -3.371) 6.533 4.476 ( 5.586 0.342 -3.371) 6.533 4.476 ( 6.780 1.951 -3.371) 7.819 5.216 ( -5.313 -2.880 -2.827) 6.672 5.216 ( -3.978 -2.278 -2.827) 5.386 5.216 ( 3.978 2.278 -2.827) 5.386 5.216 ( 5.313 2.880 -2.827) 6.672 5.609 ( -7.659 -11.583 -3.692) 14.369 5.609 ( -3.558 -11.076 -3.692) 12.205 5.609 ( 3.558 11.076 -3.692) 12.205 5.609 ( 7.659 11.583 -3.692) 14.369 6.654 ( -11.971 -8.336 2.780) 14.850 6.654 ( -4.519 -6.226 2.780) 8.180 6.654 ( 4.519 6.226 2.780) 8.180 6.654 ( 11.971 8.336 2.780) 14.850 7.086 ( -1.040 -10.769 -2.296) 11.060 7.086 ( 1.030 -10.769 -2.296) 11.059 7.086 ( -1.030 10.769 -2.296) 11.059 7.086 ( 1.040 10.769 -2.296) 11.060 7.438 ( -5.351 -3.670 -0.947) 6.557 7.438 ( 2.952 -2.914 -0.947) 4.255 7.438 ( -2.952 2.914 -0.947) 4.255 7.438 ( 5.351 3.670 -0.947) 6.557 8.329 ( -6.396 -2.122 1.332) 6.869 8.329 ( -4.874 0.465 1.332) 5.074 8.329 ( 4.874 -0.465 1.332) 5.074 8.329 ( 6.396 2.122 1.332) 6.869 8.519 ( -8.671 -0.497 -1.057) 8.749 8.519 ( -8.671 0.497 -1.057) 8.749 8.519 ( 8.671 -0.497 -1.057) 8.749 8.519 ( 8.671 0.497 -1.057) 8.749 9.933 ( -1.864 -13.765 -0.627) 13.905 9.933 ( -0.669 -13.738 -0.627) 13.768 9.933 ( 0.669 13.738 -0.627) 13.768 9.933 ( 1.864 13.765 -0.627) 13.905 10.991 ( -0.832 -5.936 0.314) 6.002 10.991 ( 0.665 -5.930 0.314) 5.976 10.991 ( -0.665 5.930 0.314) 5.976 10.991 ( 0.832 5.936 0.314) 6.002 11.908 ( -2.437 -6.748 -1.637) 7.359 11.908 ( -0.682 -6.646 -1.637) 6.878 11.908 ( 0.682 6.646 -1.637) 6.878 11.908 ( 2.437 6.748 -1.637) 7.359 12.831 ( -6.410 -10.195 2.159) 12.234 12.831 ( -1.637 -9.712 2.159) 10.083 12.831 ( 1.637 9.712 2.159) 10.083 12.831 ( 6.410 10.195 2.159) 12.234 14.674 ( -4.417 -8.343 0.657) 9.462 14.674 ( -1.828 -8.097 0.657) 8.326 14.674 ( 1.828 8.097 0.657) 8.326 14.674 ( 4.417 8.343 0.657) 9.462 19.266 ( -0.417 -4.041 -0.992) 4.182 19.266 ( 0.343 -4.039 -0.992) 4.173 19.266 ( -0.343 4.039 -0.992) 4.173 19.266 ( 0.417 4.041 -0.992) 4.182 20.457 ( -8.262 -5.087 -1.025) 9.757 20.457 ( -5.919 -4.192 -1.025) 7.325 20.457 ( 5.919 4.192 -1.025) 7.325 20.457 ( 8.262 5.087 -1.025) 9.757 22.214 ( -7.645 -1.102 -0.627) 7.750 22.214 ( -7.401 -0.542 -0.627) 7.447 22.214 ( 7.401 0.542 -0.627) 7.447 22.214 ( 7.645 1.102 -0.627) 7.750 23.643 ( -0.944 -3.623 1.781) 4.146 23.643 ( 0.137 -3.593 1.781) 4.013 23.643 ( -0.137 3.593 1.781) 4.013 23.643 ( 0.944 3.623 1.781) 4.146 =================== 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 3/24192 10.0 1035.242 3211.990 1902.103 0.000 0.000 -0.000 3/24192 20.0 543.983 639.566 594.066 0.000 0.000 -0.000 3/24192 30.0 176.824 212.618 203.983 0.000 0.000 -0.000 3/24192 40.0 83.423 105.022 98.924 0.000 0.000 -0.000 3/24192 50.0 49.502 63.460 58.192 0.000 0.000 -0.000 3/24192 60.0 33.408 43.084 38.680 0.000 0.000 -0.000 3/24192 70.0 24.498 31.659 28.001 0.000 0.000 -0.000 3/24192 80.0 19.038 24.630 21.555 0.000 0.000 -0.000 3/24192 90.0 15.437 19.993 17.359 0.000 0.000 -0.000 3/24192 100.0 12.924 16.759 14.463 0.000 0.000 -0.000 3/24192 110.0 11.091 14.404 12.366 0.000 0.000 -0.000 3/24192 120.0 9.704 12.625 10.791 0.000 0.000 -0.000 3/24192 130.0 8.624 11.242 9.570 0.000 0.000 -0.000 3/24192 140.0 7.763 10.139 8.600 0.000 0.000 -0.000 3/24192 150.0 7.061 9.242 7.811 0.000 0.000 -0.000 3/24192 160.0 6.479 8.499 7.158 0.000 0.000 -0.000 3/24192 170.0 5.989 7.873 6.610 0.000 0.000 -0.000 3/24192 180.0 5.571 7.340 6.142 0.000 0.000 -0.000 3/24192 190.0 5.211 6.881 5.740 0.000 0.000 -0.000 3/24192 200.0 4.897 6.480 5.389 0.000 0.000 -0.000 3/24192 210.0 4.621 6.127 5.081 0.000 0.000 -0.000 3/24192 220.0 4.376 5.814 4.808 0.000 0.000 -0.000 3/24192 230.0 4.158 5.535 4.564 0.000 0.000 -0.000 3/24192 240.0 3.962 5.283 4.345 0.000 0.000 -0.000 3/24192 250.0 3.784 5.056 4.148 0.000 0.000 -0.000 3/24192 260.0 3.623 4.849 3.968 0.000 0.000 -0.000 3/24192 270.0 3.476 4.659 3.805 0.000 0.000 -0.000 3/24192 280.0 3.342 4.485 3.655 0.000 0.000 -0.000 3/24192 290.0 3.218 4.325 3.516 0.000 0.000 -0.000 3/24192 300.0 3.103 4.176 3.389 0.000 0.000 -0.000 3/24192 310.0 2.997 4.038 3.271 0.000 0.000 -0.000 3/24192 320.0 2.898 3.910 3.161 0.000 0.000 -0.000 3/24192 330.0 2.806 3.790 3.059 0.000 0.000 -0.000 3/24192 340.0 2.720 3.677 2.963 0.000 0.000 -0.000 3/24192 350.0 2.639 3.571 2.873 0.000 0.000 -0.000 3/24192 360.0 2.563 3.472 2.789 0.000 0.000 -0.000 3/24192 370.0 2.491 3.378 2.710 0.000 0.000 -0.000 3/24192 380.0 2.424 3.289 2.636 0.000 0.000 -0.000 3/24192 390.0 2.360 3.205 2.565 0.000 0.000 -0.000 3/24192 400.0 2.300 3.126 2.498 0.000 0.000 -0.000 3/24192 410.0 2.243 3.050 2.435 0.000 0.000 -0.000 3/24192 420.0 2.188 2.978 2.375 0.000 0.000 -0.000 3/24192 430.0 2.137 2.909 2.318 0.000 0.000 -0.000 3/24192 440.0 2.088 2.844 2.264 0.000 0.000 -0.000 3/24192 450.0 2.041 2.781 2.212 0.000 0.000 -0.000 3/24192 460.0 1.996 2.722 2.163 0.000 0.000 -0.000 3/24192 470.0 1.953 2.665 2.116 0.000 0.000 -0.000 3/24192 480.0 1.912 2.610 2.070 0.000 0.000 -0.000 3/24192 490.0 1.873 2.557 2.027 0.000 0.000 -0.000 3/24192 500.0 1.835 2.507 1.986 0.000 0.000 -0.000 3/24192 510.0 1.799 2.459 1.946 0.000 0.000 -0.000 3/24192 520.0 1.764 2.412 1.908 0.000 0.000 -0.000 3/24192 530.0 1.731 2.367 1.871 0.000 0.000 -0.000 3/24192 540.0 1.698 2.324 1.836 0.000 0.000 -0.000 3/24192 550.0 1.668 2.282 1.802 0.000 0.000 -0.000 3/24192 560.0 1.638 2.242 1.770 0.000 0.000 -0.000 3/24192 570.0 1.609 2.204 1.738 0.000 0.000 -0.000 3/24192 580.0 1.581 2.166 1.708 0.000 0.000 -0.000 3/24192 590.0 1.554 2.130 1.679 0.000 0.000 -0.000 3/24192 600.0 1.528 2.095 1.650 0.000 0.000 -0.000 3/24192 610.0 1.503 2.061 1.623 0.000 0.000 -0.000 3/24192 620.0 1.479 2.029 1.596 0.000 0.000 -0.000 3/24192 630.0 1.456 1.997 1.571 0.000 0.000 -0.000 3/24192 640.0 1.433 1.966 1.546 0.000 0.000 -0.000 3/24192 650.0 1.411 1.936 1.522 0.000 0.000 -0.000 3/24192 660.0 1.390 1.907 1.499 0.000 0.000 -0.000 3/24192 670.0 1.369 1.879 1.476 0.000 0.000 -0.000 3/24192 680.0 1.349 1.852 1.454 0.000 0.000 -0.000 3/24192 690.0 1.329 1.826 1.433 0.000 0.000 -0.000 3/24192 700.0 1.310 1.800 1.413 0.000 0.000 -0.000 3/24192 710.0 1.292 1.775 1.393 0.000 0.000 -0.000 3/24192 720.0 1.274 1.751 1.373 0.000 0.000 -0.000 3/24192 730.0 1.257 1.727 1.354 0.000 0.000 -0.000 3/24192 740.0 1.240 1.704 1.336 0.000 0.000 -0.000 3/24192 750.0 1.223 1.682 1.318 0.000 0.000 -0.000 3/24192 760.0 1.207 1.660 1.300 0.000 0.000 -0.000 3/24192 770.0 1.192 1.639 1.283 0.000 0.000 -0.000 3/24192 780.0 1.176 1.618 1.267 0.000 0.000 -0.000 3/24192 790.0 1.162 1.598 1.251 0.000 0.000 -0.000 3/24192 800.0 1.147 1.578 1.235 0.000 0.000 -0.000 3/24192 810.0 1.133 1.559 1.220 0.000 0.000 -0.000 3/24192 820.0 1.119 1.540 1.205 0.000 0.000 -0.000 3/24192 830.0 1.106 1.522 1.190 0.000 0.000 -0.000 3/24192 840.0 1.093 1.504 1.176 0.000 0.000 -0.000 3/24192 850.0 1.080 1.486 1.162 0.000 0.000 -0.000 3/24192 860.0 1.067 1.469 1.149 0.000 0.000 -0.000 3/24192 870.0 1.055 1.452 1.135 0.000 0.000 -0.000 3/24192 880.0 1.043 1.436 1.122 0.000 0.000 -0.000 3/24192 890.0 1.032 1.420 1.110 0.000 0.000 -0.000 3/24192 900.0 1.020 1.405 1.097 0.000 0.000 -0.000 3/24192 910.0 1.009 1.389 1.085 0.000 0.000 -0.000 3/24192 920.0 0.998 1.374 1.073 0.000 0.000 -0.000 3/24192 930.0 0.987 1.360 1.062 0.000 0.000 -0.000 3/24192 940.0 0.977 1.345 1.051 0.000 0.000 -0.000 3/24192 950.0 0.967 1.331 1.039 0.000 0.000 -0.000 3/24192 960.0 0.957 1.318 1.029 0.000 0.000 -0.000 3/24192 970.0 0.947 1.304 1.018 0.000 0.000 -0.000 3/24192 980.0 0.937 1.291 1.008 0.000 0.000 -0.000 3/24192 990.0 0.928 1.278 0.997 0.000 0.000 -0.000 3/24192 1000.0 0.918 1.266 0.987 0.000 0.000 -0.000 3/24192 Thermal conductivity related properties were written into "kappa-m489.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:22:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|