----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:01:04]------------------------- 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: [2 2 1] 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 9.382434629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.774565469999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.035596700000013 Atomic positions (fractional): *1 S 0.78255934446505 0.25000000000000 0.11010017976605 32.065 2 S 0.21744065553495 0.75000000000000 0.88989982023394 32.065 3 S 0.28255934446505 0.25000000000000 0.38989982023394 32.065 4 S 0.71744065553495 0.75000000000000 0.61010017976605 32.065 *5 S 0.14931850753119 0.00839212364312 0.14100055776187 32.065 6 S 0.85068149246881 0.50839212364312 0.85899944223813 32.065 7 S 0.64931850753119 0.49160787635688 0.35899944223813 32.065 8 S 0.35068149246881 0.99160787635688 0.64100055776187 32.065 9 S 0.85068149246881 0.99160787635688 0.85899944223813 32.065 10 S 0.14931850753119 0.49160787635688 0.14100055776187 32.065 11 S 0.35068149246881 0.50839212364312 0.64100055776187 32.065 12 S 0.64931850753119 0.00839212364312 0.35899944223813 32.065 *13 S 0.97944258505145 0.75000000000000 0.38887858838967 32.065 14 S 0.02055741494855 0.25000000000000 0.61112141161033 32.065 15 S 0.47944258505145 0.75000000000000 0.11112141161033 32.065 16 S 0.52055741494855 0.25000000000000 0.88887858838967 32.065 *17 K 0.04498134279018 0.75000000000000 0.66078073132118 39.098 18 K 0.95501865720982 0.25000000000000 0.33921926867882 39.098 19 K 0.54498134279018 0.75000000000000 0.83921926867882 39.098 20 K 0.45501865720981 0.25000000000000 0.16078073132118 39.098 *21 K 0.15734903495674 0.25000000000000 0.88849845965070 39.098 22 K 0.84265096504326 0.75000000000000 0.11150154034930 39.098 23 K 0.65734903495674 0.25000000000000 0.61150154034930 39.098 24 K 0.34265096504326 0.75000000000000 0.38849845965070 39.098 *25 Mo 0.75141086434759 0.75000000000000 0.43053366058711 95.960 26 Mo 0.24858913565241 0.25000000000000 0.56946633941289 95.960 27 Mo 0.25141086434759 0.75000000000000 0.06946633941289 95.960 28 Mo 0.74858913565241 0.25000000000000 0.93053366058711 95.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.382434629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.774565469999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.035596699999999 Atomic positions (fractional): *1 S 0.78255934446505 0.25000000000000 0.11010017976606 32.065 > 1 2 S 0.21744065553495 0.75000000000000 0.88989982023394 32.065 > 2 3 S 0.28255934446505 0.25000000000000 0.38989982023394 32.065 > 3 4 S 0.71744065553495 0.75000000000000 0.61010017976606 32.065 > 4 *5 S 0.14931850753119 0.00839212364312 0.14100055776187 32.065 > 5 6 S 0.85068149246881 0.50839212364312 0.85899944223813 32.065 > 6 7 S 0.64931850753119 0.49160787635688 0.35899944223813 32.065 > 7 8 S 0.35068149246881 0.99160787635688 0.64100055776187 32.065 > 8 9 S 0.85068149246881 0.99160787635688 0.85899944223813 32.065 > 9 10 S 0.14931850753119 0.49160787635688 0.14100055776187 32.065 > 10 11 S 0.35068149246881 0.50839212364312 0.64100055776187 32.065 > 11 12 S 0.64931850753119 0.00839212364312 0.35899944223813 32.065 > 12 *13 S 0.97944258505145 0.75000000000000 0.38887858838967 32.065 > 13 14 S 0.02055741494855 0.25000000000000 0.61112141161033 32.065 > 14 15 S 0.47944258505145 0.75000000000000 0.11112141161033 32.065 > 15 16 S 0.52055741494855 0.25000000000000 0.88887858838967 32.065 > 16 *17 K 0.04498134279018 0.75000000000000 0.66078073132118 39.098 > 17 18 K 0.95501865720982 0.25000000000000 0.33921926867882 39.098 > 18 19 K 0.54498134279018 0.75000000000000 0.83921926867882 39.098 > 19 20 K 0.45501865720981 0.25000000000000 0.16078073132118 39.098 > 20 *21 K 0.15734903495674 0.25000000000000 0.88849845965070 39.098 > 21 22 K 0.84265096504326 0.75000000000000 0.11150154034930 39.098 > 22 23 K 0.65734903495674 0.25000000000000 0.61150154034930 39.098 > 23 24 K 0.34265096504326 0.75000000000000 0.38849845965070 39.098 > 24 *25 Mo 0.75141086434759 0.75000000000000 0.43053366058711 95.960 > 25 26 Mo 0.24858913565241 0.25000000000000 0.56946633941289 95.960 > 26 27 Mo 0.25141086434759 0.75000000000000 0.06946633941289 95.960 > 27 28 Mo 0.74858913565241 0.25000000000000 0.93053366058711 95.960 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.764869259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.549130939999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.035596699999999 Atomic positions (fractional): *1 S 0.39127967223252 0.12500000000000 0.11010017976606 32.065 > 1 2 S 0.89127967223252 0.12500000000000 0.11010017976606 32.065 > 1 3 S 0.39127967223252 0.62500000000000 0.11010017976606 32.065 > 1 4 S 0.89127967223252 0.62500000000000 0.11010017976606 32.065 > 1 5 S 0.10872032776748 0.37500000000000 0.88989982023394 32.065 > 2 6 S 0.60872032776748 0.37500000000000 0.88989982023394 32.065 > 2 7 S 0.10872032776748 0.87500000000000 0.88989982023394 32.065 > 2 8 S 0.60872032776748 0.87500000000000 0.88989982023394 32.065 > 2 9 S 0.14127967223252 0.12500000000000 0.38989982023394 32.065 > 3 10 S 0.64127967223252 0.12500000000000 0.38989982023394 32.065 > 3 11 S 0.14127967223252 0.62500000000000 0.38989982023394 32.065 > 3 12 S 0.64127967223252 0.62500000000000 0.38989982023394 32.065 > 3 13 S 0.35872032776748 0.37500000000000 0.61010017976606 32.065 > 4 14 S 0.85872032776748 0.37500000000000 0.61010017976606 32.065 > 4 15 S 0.35872032776748 0.87500000000000 0.61010017976606 32.065 > 4 16 S 0.85872032776748 0.87500000000000 0.61010017976606 32.065 > 4 *17 S 0.07465925376560 0.00419606182156 0.14100055776187 32.065 > 5 18 S 0.57465925376560 0.00419606182156 0.14100055776187 32.065 > 5 19 S 0.07465925376560 0.50419606182156 0.14100055776187 32.065 > 5 20 S 0.57465925376560 0.50419606182156 0.14100055776187 32.065 > 5 21 S 0.42534074623440 0.25419606182156 0.85899944223813 32.065 > 6 22 S 0.92534074623440 0.25419606182156 0.85899944223813 32.065 > 6 23 S 0.42534074623440 0.75419606182156 0.85899944223813 32.065 > 6 24 S 0.92534074623440 0.75419606182156 0.85899944223813 32.065 > 6 25 S 0.32465925376560 0.24580393817844 0.35899944223813 32.065 > 7 26 S 0.82465925376560 0.24580393817844 0.35899944223813 32.065 > 7 27 S 0.32465925376560 0.74580393817844 0.35899944223813 32.065 > 7 28 S 0.82465925376560 0.74580393817844 0.35899944223813 32.065 > 7 29 S 0.17534074623440 0.49580393817844 0.64100055776187 32.065 > 8 30 S 0.67534074623440 0.49580393817844 0.64100055776187 32.065 > 8 31 S 0.17534074623440 0.99580393817844 0.64100055776187 32.065 > 8 32 S 0.67534074623440 0.99580393817844 0.64100055776187 32.065 > 8 33 S 0.42534074623440 0.49580393817844 0.85899944223813 32.065 > 9 34 S 0.92534074623440 0.49580393817844 0.85899944223813 32.065 > 9 35 S 0.42534074623440 0.99580393817844 0.85899944223813 32.065 > 9 36 S 0.92534074623440 0.99580393817844 0.85899944223813 32.065 > 9 37 S 0.07465925376560 0.24580393817844 0.14100055776187 32.065 > 10 38 S 0.57465925376560 0.24580393817844 0.14100055776187 32.065 > 10 39 S 0.07465925376560 0.74580393817844 0.14100055776187 32.065 > 10 40 S 0.57465925376560 0.74580393817844 0.14100055776187 32.065 > 10 41 S 0.17534074623440 0.25419606182156 0.64100055776187 32.065 > 11 42 S 0.67534074623440 0.25419606182156 0.64100055776187 32.065 > 11 43 S 0.17534074623440 0.75419606182156 0.64100055776187 32.065 > 11 44 S 0.67534074623440 0.75419606182156 0.64100055776187 32.065 > 11 45 S 0.32465925376560 0.00419606182156 0.35899944223813 32.065 > 12 46 S 0.82465925376560 0.00419606182156 0.35899944223813 32.065 > 12 47 S 0.32465925376560 0.50419606182156 0.35899944223813 32.065 > 12 48 S 0.82465925376560 0.50419606182156 0.35899944223813 32.065 > 12 *49 S 0.48972129252572 0.37500000000000 0.38887858838967 32.065 > 13 50 S 0.98972129252572 0.37500000000000 0.38887858838967 32.065 > 13 51 S 0.48972129252572 0.87500000000000 0.38887858838967 32.065 > 13 52 S 0.98972129252572 0.87500000000000 0.38887858838967 32.065 > 13 53 S 0.01027870747428 0.12500000000000 0.61112141161033 32.065 > 14 54 S 0.51027870747428 0.12500000000000 0.61112141161033 32.065 > 14 55 S 0.01027870747428 0.62500000000000 0.61112141161033 32.065 > 14 56 S 0.51027870747428 0.62500000000000 0.61112141161033 32.065 > 14 57 S 0.23972129252572 0.37500000000000 0.11112141161033 32.065 > 15 58 S 0.73972129252572 0.37500000000000 0.11112141161033 32.065 > 15 59 S 0.23972129252572 0.87500000000000 0.11112141161033 32.065 > 15 60 S 0.73972129252572 0.87500000000000 0.11112141161033 32.065 > 15 61 S 0.26027870747428 0.12500000000000 0.88887858838967 32.065 > 16 62 S 0.76027870747428 0.12500000000000 0.88887858838967 32.065 > 16 63 S 0.26027870747428 0.62500000000000 0.88887858838967 32.065 > 16 64 S 0.76027870747428 0.62500000000000 0.88887858838967 32.065 > 16 *65 K 0.02249067139509 0.37500000000000 0.66078073132118 39.098 > 17 66 K 0.52249067139509 0.37500000000000 0.66078073132118 39.098 > 17 67 K 0.02249067139509 0.87500000000000 0.66078073132118 39.098 > 17 68 K 0.52249067139509 0.87500000000000 0.66078073132118 39.098 > 17 69 K 0.47750932860491 0.12500000000000 0.33921926867882 39.098 > 18 70 K 0.97750932860491 0.12500000000000 0.33921926867882 39.098 > 18 71 K 0.47750932860491 0.62500000000000 0.33921926867882 39.098 > 18 72 K 0.97750932860491 0.62500000000000 0.33921926867882 39.098 > 18 73 K 0.27249067139509 0.37500000000000 0.83921926867882 39.098 > 19 74 K 0.77249067139509 0.37500000000000 0.83921926867882 39.098 > 19 75 K 0.27249067139509 0.87500000000000 0.83921926867882 39.098 > 19 76 K 0.77249067139509 0.87500000000000 0.83921926867882 39.098 > 19 77 K 0.22750932860491 0.12500000000000 0.16078073132118 39.098 > 20 78 K 0.72750932860491 0.12500000000000 0.16078073132118 39.098 > 20 79 K 0.22750932860491 0.62500000000000 0.16078073132118 39.098 > 20 80 K 0.72750932860491 0.62500000000000 0.16078073132118 39.098 > 20 *81 K 0.07867451747837 0.12500000000000 0.88849845965070 39.098 > 21 82 K 0.57867451747837 0.12500000000000 0.88849845965070 39.098 > 21 83 K 0.07867451747837 0.62500000000000 0.88849845965070 39.098 > 21 84 K 0.57867451747837 0.62500000000000 0.88849845965070 39.098 > 21 85 K 0.42132548252163 0.37500000000000 0.11150154034930 39.098 > 22 86 K 0.92132548252163 0.37500000000000 0.11150154034930 39.098 > 22 87 K 0.42132548252163 0.87500000000000 0.11150154034930 39.098 > 22 88 K 0.92132548252163 0.87500000000000 0.11150154034930 39.098 > 22 89 K 0.32867451747837 0.12500000000000 0.61150154034930 39.098 > 23 90 K 0.82867451747837 0.12500000000000 0.61150154034930 39.098 > 23 91 K 0.32867451747837 0.62500000000000 0.61150154034930 39.098 > 23 92 K 0.82867451747837 0.62500000000000 0.61150154034930 39.098 > 23 93 K 0.17132548252163 0.37500000000000 0.38849845965070 39.098 > 24 94 K 0.67132548252163 0.37500000000000 0.38849845965070 39.098 > 24 95 K 0.17132548252163 0.87500000000000 0.38849845965070 39.098 > 24 96 K 0.67132548252163 0.87500000000000 0.38849845965070 39.098 > 24 *97 Mo 0.37570543217379 0.37500000000000 0.43053366058711 95.960 > 25 98 Mo 0.87570543217379 0.37500000000000 0.43053366058711 95.960 > 25 99 Mo 0.37570543217379 0.87500000000000 0.43053366058711 95.960 > 25 100 Mo 0.87570543217379 0.87500000000000 0.43053366058711 95.960 > 25 101 Mo 0.12429456782621 0.12500000000000 0.56946633941289 95.960 > 26 102 Mo 0.62429456782620 0.12500000000000 0.56946633941289 95.960 > 26 103 Mo 0.12429456782621 0.62500000000000 0.56946633941289 95.960 > 26 104 Mo 0.62429456782620 0.62500000000000 0.56946633941289 95.960 > 26 105 Mo 0.12570543217380 0.37500000000000 0.06946633941289 95.960 > 27 106 Mo 0.62570543217380 0.37500000000000 0.06946633941289 95.960 > 27 107 Mo 0.12570543217380 0.87500000000000 0.06946633941289 95.960 > 27 108 Mo 0.62570543217380 0.87500000000000 0.06946633941289 95.960 > 27 109 Mo 0.37429456782621 0.12500000000000 0.93053366058711 95.960 > 28 110 Mo 0.87429456782621 0.12500000000000 0.93053366058711 95.960 > 28 111 Mo 0.37429456782621 0.62500000000000 0.93053366058711 95.960 > 28 112 Mo 0.87429456782621 0.62500000000000 0.93053366058711 95.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6445604 0.0000000 0.0000000 0.0000000 5.5543462 0.0000000 0.0000000 0.0000000 5.0196820 -------------------------- Born effective charges -------------------------- 1 S -0.5190602 0.0000000 -0.4532410 0.0000000 -0.5252512 0.0000000 -0.2663904 0.0000000 -2.8644104 2 S -0.5190602 0.0000000 -0.4532410 0.0000000 -0.5252512 0.0000000 -0.2663904 0.0000000 -2.8644104 3 S -0.5190602 0.0000000 0.4532410 0.0000000 -0.5252512 0.0000000 0.2663904 0.0000000 -2.8644104 4 S -0.5190602 0.0000000 0.4532410 0.0000000 -0.5252512 0.0000000 0.2663904 0.0000000 -2.8644104 5 S -0.8322037 0.6931795 0.4610565 0.9225167 -2.2620326 -0.8304392 0.3539226 -0.7804778 -0.6980653 6 S -0.8322037 -0.6931795 0.4610565 -0.9225167 -2.2620326 0.8304392 0.3539226 0.7804778 -0.6980653 7 S -0.8322037 -0.6931795 -0.4610565 -0.9225167 -2.2620326 -0.8304392 -0.3539226 -0.7804778 -0.6980653 8 S -0.8322037 0.6931795 -0.4610565 0.9225167 -2.2620326 0.8304392 -0.3539226 0.7804778 -0.6980653 9 S -0.8322037 0.6931795 0.4610565 0.9225167 -2.2620326 -0.8304392 0.3539226 -0.7804778 -0.6980653 10 S -0.8322037 -0.6931795 0.4610565 -0.9225167 -2.2620326 0.8304392 0.3539226 0.7804778 -0.6980653 11 S -0.8322037 -0.6931795 -0.4610565 -0.9225167 -2.2620326 -0.8304392 -0.3539226 -0.7804778 -0.6980653 12 S -0.8322037 0.6931795 -0.4610565 0.9225167 -2.2620326 0.8304392 -0.3539226 0.7804778 -0.6980653 13 S -2.8109356 0.0000000 0.3579441 0.0000000 -0.4001996 0.0000000 0.4548532 0.0000000 -0.5391971 14 S -2.8109356 0.0000000 0.3579441 0.0000000 -0.4001996 0.0000000 0.4548532 0.0000000 -0.5391971 15 S -2.8109356 0.0000000 -0.3579441 0.0000000 -0.4001996 0.0000000 -0.4548532 0.0000000 -0.5391971 16 S -2.8109356 0.0000000 -0.3579441 0.0000000 -0.4001996 0.0000000 -0.4548532 0.0000000 -0.5391971 17 K 1.1656911 0.0000000 0.0909707 0.0000000 1.4444367 0.0000000 0.1921558 0.0000000 1.3923353 18 K 1.1656911 0.0000000 0.0909707 0.0000000 1.4444367 0.0000000 0.1921558 0.0000000 1.3923353 19 K 1.1656911 0.0000000 -0.0909707 0.0000000 1.4444367 0.0000000 -0.1921558 0.0000000 1.3923353 20 K 1.1656911 0.0000000 -0.0909707 0.0000000 1.4444367 0.0000000 -0.1921558 0.0000000 1.3923353 21 K 1.4404710 0.0000000 -0.0119484 0.0000000 1.1664892 0.0000000 0.0184434 0.0000000 1.1793631 22 K 1.4404710 0.0000000 -0.0119484 0.0000000 1.1664892 0.0000000 0.0184434 0.0000000 1.1793631 23 K 1.4404710 0.0000000 0.0119484 0.0000000 1.1664892 0.0000000 -0.0184434 0.0000000 1.1793631 24 K 1.4404710 0.0000000 0.0119484 0.0000000 1.1664892 0.0000000 -0.0184434 0.0000000 1.1793631 25 Mo 2.3882412 0.0000000 -0.0754916 0.0000000 2.8385901 0.0000000 0.0486202 0.0000000 2.2280397 26 Mo 2.3882412 0.0000000 -0.0754916 0.0000000 2.8385901 0.0000000 0.0486202 0.0000000 2.2280397 27 Mo 2.3882412 0.0000000 0.0754916 0.0000000 2.8385901 0.0000000 -0.0486202 0.0000000 2.2280397 28 Mo 2.3882412 0.0000000 0.0754916 0.0000000 2.8385901 0.0000000 -0.0486202 0.0000000 2.2280397 ---------------------------------------------------------------------------- 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: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.062 Solver_block: 200 / 480 - Time: 3.017 Solver_block: 300 / 480 - Time: 3.399 Solver_block: 400 / 480 - Time: 2.984 Solver_block: 480 / 480 - Time: 2.420 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.947 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), 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 04:01:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:01:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.382434629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.774565469999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.035596700000013 Atomic positions (fractional): 1 S 0.78255934446505 0.25000000000000 0.11010017976605 32.065 2 S 0.21744065553495 0.75000000000000 0.88989982023394 32.065 3 S 0.28255934446505 0.25000000000000 0.38989982023394 32.065 4 S 0.71744065553495 0.75000000000000 0.61010017976605 32.065 5 S 0.14931850753119 0.00839212364312 0.14100055776187 32.065 6 S 0.85068149246881 0.50839212364312 0.85899944223813 32.065 7 S 0.64931850753119 0.49160787635688 0.35899944223813 32.065 8 S 0.35068149246881 0.99160787635688 0.64100055776187 32.065 9 S 0.85068149246881 0.99160787635688 0.85899944223813 32.065 10 S 0.14931850753119 0.49160787635688 0.14100055776187 32.065 11 S 0.35068149246881 0.50839212364312 0.64100055776187 32.065 12 S 0.64931850753119 0.00839212364312 0.35899944223813 32.065 13 S 0.97944258505145 0.75000000000000 0.38887858838967 32.065 14 S 0.02055741494855 0.25000000000000 0.61112141161033 32.065 15 S 0.47944258505145 0.75000000000000 0.11112141161033 32.065 16 S 0.52055741494855 0.25000000000000 0.88887858838967 32.065 17 K 0.04498134279018 0.75000000000000 0.66078073132118 39.098 18 K 0.95501865720982 0.25000000000000 0.33921926867882 39.098 19 K 0.54498134279018 0.75000000000000 0.83921926867882 39.098 20 K 0.45501865720981 0.25000000000000 0.16078073132118 39.098 21 K 0.15734903495674 0.25000000000000 0.88849845965070 39.098 22 K 0.84265096504326 0.75000000000000 0.11150154034930 39.098 23 K 0.65734903495674 0.25000000000000 0.61150154034930 39.098 24 K 0.34265096504326 0.75000000000000 0.38849845965070 39.098 25 Mo 0.75141086434759 0.75000000000000 0.43053366058711 95.960 26 Mo 0.24858913565241 0.25000000000000 0.56946633941289 95.960 27 Mo 0.25141086434759 0.75000000000000 0.06946633941289 95.960 28 Mo 0.74858913565241 0.25000000000000 0.93053366058711 95.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.764869259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.549130939999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.035596699999999 Atomic positions (fractional): 1 S 0.39127967223252 0.12500000000000 0.11010017976606 32.065 > 1 2 S 0.89127967223252 0.12500000000000 0.11010017976606 32.065 > 1 3 S 0.39127967223252 0.62500000000000 0.11010017976606 32.065 > 1 4 S 0.89127967223252 0.62500000000000 0.11010017976606 32.065 > 1 5 S 0.10872032776748 0.37500000000000 0.88989982023394 32.065 > 5 6 S 0.60872032776748 0.37500000000000 0.88989982023394 32.065 > 5 7 S 0.10872032776748 0.87500000000000 0.88989982023394 32.065 > 5 8 S 0.60872032776748 0.87500000000000 0.88989982023394 32.065 > 5 9 S 0.14127967223252 0.12500000000000 0.38989982023394 32.065 > 9 10 S 0.64127967223252 0.12500000000000 0.38989982023394 32.065 > 9 11 S 0.14127967223252 0.62500000000000 0.38989982023394 32.065 > 9 12 S 0.64127967223252 0.62500000000000 0.38989982023394 32.065 > 9 13 S 0.35872032776748 0.37500000000000 0.61010017976606 32.065 > 13 14 S 0.85872032776748 0.37500000000000 0.61010017976606 32.065 > 13 15 S 0.35872032776748 0.87500000000000 0.61010017976606 32.065 > 13 16 S 0.85872032776748 0.87500000000000 0.61010017976606 32.065 > 13 17 S 0.07465925376560 0.00419606182156 0.14100055776187 32.065 > 17 18 S 0.57465925376560 0.00419606182156 0.14100055776187 32.065 > 17 19 S 0.07465925376560 0.50419606182156 0.14100055776187 32.065 > 17 20 S 0.57465925376560 0.50419606182156 0.14100055776187 32.065 > 17 21 S 0.42534074623440 0.25419606182156 0.85899944223813 32.065 > 21 22 S 0.92534074623440 0.25419606182156 0.85899944223813 32.065 > 21 23 S 0.42534074623440 0.75419606182156 0.85899944223813 32.065 > 21 24 S 0.92534074623440 0.75419606182156 0.85899944223813 32.065 > 21 25 S 0.32465925376560 0.24580393817844 0.35899944223813 32.065 > 25 26 S 0.82465925376560 0.24580393817844 0.35899944223813 32.065 > 25 27 S 0.32465925376560 0.74580393817844 0.35899944223813 32.065 > 25 28 S 0.82465925376560 0.74580393817844 0.35899944223813 32.065 > 25 29 S 0.17534074623440 0.49580393817844 0.64100055776187 32.065 > 29 30 S 0.67534074623440 0.49580393817844 0.64100055776187 32.065 > 29 31 S 0.17534074623440 0.99580393817844 0.64100055776187 32.065 > 29 32 S 0.67534074623440 0.99580393817844 0.64100055776187 32.065 > 29 33 S 0.42534074623440 0.49580393817844 0.85899944223813 32.065 > 33 34 S 0.92534074623440 0.49580393817844 0.85899944223813 32.065 > 33 35 S 0.42534074623440 0.99580393817844 0.85899944223813 32.065 > 33 36 S 0.92534074623440 0.99580393817844 0.85899944223813 32.065 > 33 37 S 0.07465925376560 0.24580393817844 0.14100055776187 32.065 > 37 38 S 0.57465925376560 0.24580393817844 0.14100055776187 32.065 > 37 39 S 0.07465925376560 0.74580393817844 0.14100055776187 32.065 > 37 40 S 0.57465925376560 0.74580393817844 0.14100055776187 32.065 > 37 41 S 0.17534074623440 0.25419606182156 0.64100055776187 32.065 > 41 42 S 0.67534074623440 0.25419606182156 0.64100055776187 32.065 > 41 43 S 0.17534074623440 0.75419606182156 0.64100055776187 32.065 > 41 44 S 0.67534074623440 0.75419606182156 0.64100055776187 32.065 > 41 45 S 0.32465925376560 0.00419606182156 0.35899944223813 32.065 > 45 46 S 0.82465925376560 0.00419606182156 0.35899944223813 32.065 > 45 47 S 0.32465925376560 0.50419606182156 0.35899944223813 32.065 > 45 48 S 0.82465925376560 0.50419606182156 0.35899944223813 32.065 > 45 49 S 0.48972129252572 0.37500000000000 0.38887858838967 32.065 > 49 50 S 0.98972129252572 0.37500000000000 0.38887858838967 32.065 > 49 51 S 0.48972129252572 0.87500000000000 0.38887858838967 32.065 > 49 52 S 0.98972129252572 0.87500000000000 0.38887858838967 32.065 > 49 53 S 0.01027870747428 0.12500000000000 0.61112141161033 32.065 > 53 54 S 0.51027870747428 0.12500000000000 0.61112141161033 32.065 > 53 55 S 0.01027870747428 0.62500000000000 0.61112141161033 32.065 > 53 56 S 0.51027870747428 0.62500000000000 0.61112141161033 32.065 > 53 57 S 0.23972129252572 0.37500000000000 0.11112141161033 32.065 > 57 58 S 0.73972129252572 0.37500000000000 0.11112141161033 32.065 > 57 59 S 0.23972129252572 0.87500000000000 0.11112141161033 32.065 > 57 60 S 0.73972129252572 0.87500000000000 0.11112141161033 32.065 > 57 61 S 0.26027870747428 0.12500000000000 0.88887858838967 32.065 > 61 62 S 0.76027870747428 0.12500000000000 0.88887858838967 32.065 > 61 63 S 0.26027870747428 0.62500000000000 0.88887858838967 32.065 > 61 64 S 0.76027870747428 0.62500000000000 0.88887858838967 32.065 > 61 65 K 0.02249067139509 0.37500000000000 0.66078073132118 39.098 > 65 66 K 0.52249067139509 0.37500000000000 0.66078073132118 39.098 > 65 67 K 0.02249067139509 0.87500000000000 0.66078073132118 39.098 > 65 68 K 0.52249067139509 0.87500000000000 0.66078073132118 39.098 > 65 69 K 0.47750932860491 0.12500000000000 0.33921926867882 39.098 > 69 70 K 0.97750932860491 0.12500000000000 0.33921926867882 39.098 > 69 71 K 0.47750932860491 0.62500000000000 0.33921926867882 39.098 > 69 72 K 0.97750932860491 0.62500000000000 0.33921926867882 39.098 > 69 73 K 0.27249067139509 0.37500000000000 0.83921926867882 39.098 > 73 74 K 0.77249067139509 0.37500000000000 0.83921926867882 39.098 > 73 75 K 0.27249067139509 0.87500000000000 0.83921926867882 39.098 > 73 76 K 0.77249067139509 0.87500000000000 0.83921926867882 39.098 > 73 77 K 0.22750932860491 0.12500000000000 0.16078073132118 39.098 > 77 78 K 0.72750932860491 0.12500000000000 0.16078073132118 39.098 > 77 79 K 0.22750932860491 0.62500000000000 0.16078073132118 39.098 > 77 80 K 0.72750932860491 0.62500000000000 0.16078073132118 39.098 > 77 81 K 0.07867451747837 0.12500000000000 0.88849845965070 39.098 > 81 82 K 0.57867451747837 0.12500000000000 0.88849845965070 39.098 > 81 83 K 0.07867451747837 0.62500000000000 0.88849845965070 39.098 > 81 84 K 0.57867451747837 0.62500000000000 0.88849845965070 39.098 > 81 85 K 0.42132548252163 0.37500000000000 0.11150154034930 39.098 > 85 86 K 0.92132548252163 0.37500000000000 0.11150154034930 39.098 > 85 87 K 0.42132548252163 0.87500000000000 0.11150154034930 39.098 > 85 88 K 0.92132548252163 0.87500000000000 0.11150154034930 39.098 > 85 89 K 0.32867451747837 0.12500000000000 0.61150154034930 39.098 > 89 90 K 0.82867451747837 0.12500000000000 0.61150154034930 39.098 > 89 91 K 0.32867451747837 0.62500000000000 0.61150154034930 39.098 > 89 92 K 0.82867451747837 0.62500000000000 0.61150154034930 39.098 > 89 93 K 0.17132548252163 0.37500000000000 0.38849845965070 39.098 > 93 94 K 0.67132548252163 0.37500000000000 0.38849845965070 39.098 > 93 95 K 0.17132548252163 0.87500000000000 0.38849845965070 39.098 > 93 96 K 0.67132548252163 0.87500000000000 0.38849845965070 39.098 > 93 97 Mo 0.37570543217379 0.37500000000000 0.43053366058711 95.960 > 97 98 Mo 0.87570543217379 0.37500000000000 0.43053366058711 95.960 > 97 99 Mo 0.37570543217379 0.87500000000000 0.43053366058711 95.960 > 97 100 Mo 0.87570543217379 0.87500000000000 0.43053366058711 95.960 > 97 101 Mo 0.12429456782621 0.12500000000000 0.56946633941289 95.960 > 101 102 Mo 0.62429456782620 0.12500000000000 0.56946633941289 95.960 > 101 103 Mo 0.12429456782621 0.62500000000000 0.56946633941289 95.960 > 101 104 Mo 0.62429456782620 0.62500000000000 0.56946633941289 95.960 > 101 105 Mo 0.12570543217380 0.37500000000000 0.06946633941289 95.960 > 105 106 Mo 0.62570543217380 0.37500000000000 0.06946633941289 95.960 > 105 107 Mo 0.12570543217380 0.87500000000000 0.06946633941289 95.960 > 105 108 Mo 0.62570543217380 0.87500000000000 0.06946633941289 95.960 > 105 109 Mo 0.37429456782621 0.12500000000000 0.93053366058711 95.960 > 109 110 Mo 0.87429456782621 0.12500000000000 0.93053366058711 95.960 > 109 111 Mo 0.37429456782621 0.62500000000000 0.93053366058711 95.960 > 109 112 Mo 0.87429456782621 0.62500000000000 0.93053366058711 95.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6445604 0.0000000 0.0000000 0.0000000 5.5543462 0.0000000 0.0000000 0.0000000 5.0196820 -------------------------- Born effective charges -------------------------- 1 S -0.5190602 0.0000000 -0.4532410 0.0000000 -0.5252512 0.0000000 -0.2663904 0.0000000 -2.8644104 2 S -0.5190602 0.0000000 -0.4532410 0.0000000 -0.5252512 0.0000000 -0.2663904 0.0000000 -2.8644104 3 S -0.5190602 0.0000000 0.4532410 0.0000000 -0.5252512 0.0000000 0.2663904 0.0000000 -2.8644104 4 S -0.5190602 0.0000000 0.4532410 0.0000000 -0.5252512 0.0000000 0.2663904 0.0000000 -2.8644104 5 S -0.8322037 0.6931795 0.4610565 0.9225167 -2.2620326 -0.8304392 0.3539226 -0.7804778 -0.6980653 6 S -0.8322037 -0.6931795 0.4610565 -0.9225167 -2.2620326 0.8304392 0.3539226 0.7804778 -0.6980653 7 S -0.8322037 -0.6931795 -0.4610565 -0.9225167 -2.2620326 -0.8304392 -0.3539226 -0.7804778 -0.6980653 8 S -0.8322037 0.6931795 -0.4610565 0.9225167 -2.2620326 0.8304392 -0.3539226 0.7804778 -0.6980653 9 S -0.8322037 0.6931795 0.4610565 0.9225167 -2.2620326 -0.8304392 0.3539226 -0.7804778 -0.6980653 10 S -0.8322037 -0.6931795 0.4610565 -0.9225167 -2.2620326 0.8304392 0.3539226 0.7804778 -0.6980653 11 S -0.8322037 -0.6931795 -0.4610565 -0.9225167 -2.2620326 -0.8304392 -0.3539226 -0.7804778 -0.6980653 12 S -0.8322037 0.6931795 -0.4610565 0.9225167 -2.2620326 0.8304392 -0.3539226 0.7804778 -0.6980653 13 S -2.8109356 0.0000000 0.3579441 0.0000000 -0.4001996 0.0000000 0.4548532 0.0000000 -0.5391971 14 S -2.8109356 0.0000000 0.3579441 0.0000000 -0.4001996 0.0000000 0.4548532 0.0000000 -0.5391971 15 S -2.8109356 0.0000000 -0.3579441 0.0000000 -0.4001996 0.0000000 -0.4548532 0.0000000 -0.5391971 16 S -2.8109356 0.0000000 -0.3579441 0.0000000 -0.4001996 0.0000000 -0.4548532 0.0000000 -0.5391971 17 K 1.1656911 0.0000000 0.0909707 0.0000000 1.4444367 0.0000000 0.1921558 0.0000000 1.3923353 18 K 1.1656911 0.0000000 0.0909707 0.0000000 1.4444367 0.0000000 0.1921558 0.0000000 1.3923353 19 K 1.1656911 0.0000000 -0.0909707 0.0000000 1.4444367 0.0000000 -0.1921558 0.0000000 1.3923353 20 K 1.1656911 0.0000000 -0.0909707 0.0000000 1.4444367 0.0000000 -0.1921558 0.0000000 1.3923353 21 K 1.4404710 0.0000000 -0.0119484 0.0000000 1.1664892 0.0000000 0.0184434 0.0000000 1.1793631 22 K 1.4404710 0.0000000 -0.0119484 0.0000000 1.1664892 0.0000000 0.0184434 0.0000000 1.1793631 23 K 1.4404710 0.0000000 0.0119484 0.0000000 1.1664892 0.0000000 -0.0184434 0.0000000 1.1793631 24 K 1.4404710 0.0000000 0.0119484 0.0000000 1.1664892 0.0000000 -0.0184434 0.0000000 1.1793631 25 Mo 2.3882412 0.0000000 -0.0754916 0.0000000 2.8385901 0.0000000 0.0486202 0.0000000 2.2280397 26 Mo 2.3882412 0.0000000 -0.0754916 0.0000000 2.8385901 0.0000000 0.0486202 0.0000000 2.2280397 27 Mo 2.3882412 0.0000000 0.0754916 0.0000000 2.8385901 0.0000000 -0.0486202 0.0000000 2.2280397 28 Mo 2.3882412 0.0000000 0.0754916 0.0000000 2.8385901 0.0000000 -0.0486202 0.0000000 2.2280397 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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: 0.00000002 (yxy) 0.00000002 (yxy) 0.00000002 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:02:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:02:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.382434629999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.774565469999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.035596700000013 Atomic positions (fractional): 1 S 0.78255934446505 0.25000000000000 0.11010017976605 32.065 2 S 0.21744065553495 0.75000000000000 0.88989982023394 32.065 3 S 0.28255934446505 0.25000000000000 0.38989982023394 32.065 4 S 0.71744065553495 0.75000000000000 0.61010017976605 32.065 5 S 0.14931850753119 0.00839212364312 0.14100055776187 32.065 6 S 0.85068149246881 0.50839212364312 0.85899944223813 32.065 7 S 0.64931850753119 0.49160787635688 0.35899944223813 32.065 8 S 0.35068149246881 0.99160787635688 0.64100055776187 32.065 9 S 0.85068149246881 0.99160787635688 0.85899944223813 32.065 10 S 0.14931850753119 0.49160787635688 0.14100055776187 32.065 11 S 0.35068149246881 0.50839212364312 0.64100055776187 32.065 12 S 0.64931850753119 0.00839212364312 0.35899944223813 32.065 13 S 0.97944258505145 0.75000000000000 0.38887858838967 32.065 14 S 0.02055741494855 0.25000000000000 0.61112141161033 32.065 15 S 0.47944258505145 0.75000000000000 0.11112141161033 32.065 16 S 0.52055741494855 0.25000000000000 0.88887858838967 32.065 17 K 0.04498134279018 0.75000000000000 0.66078073132118 39.098 18 K 0.95501865720982 0.25000000000000 0.33921926867882 39.098 19 K 0.54498134279018 0.75000000000000 0.83921926867882 39.098 20 K 0.45501865720981 0.25000000000000 0.16078073132118 39.098 21 K 0.15734903495674 0.25000000000000 0.88849845965070 39.098 22 K 0.84265096504326 0.75000000000000 0.11150154034930 39.098 23 K 0.65734903495674 0.25000000000000 0.61150154034930 39.098 24 K 0.34265096504326 0.75000000000000 0.38849845965070 39.098 25 Mo 0.75141086434759 0.75000000000000 0.43053366058711 95.960 26 Mo 0.24858913565241 0.25000000000000 0.56946633941289 95.960 27 Mo 0.25141086434759 0.75000000000000 0.06946633941289 95.960 28 Mo 0.74858913565241 0.25000000000000 0.93053366058711 95.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.764869259999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.549130939999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.035596699999999 Atomic positions (fractional): 1 S 0.39127967223252 0.12500000000000 0.11010017976606 32.065 > 1 2 S 0.89127967223252 0.12500000000000 0.11010017976606 32.065 > 1 3 S 0.39127967223252 0.62500000000000 0.11010017976606 32.065 > 1 4 S 0.89127967223252 0.62500000000000 0.11010017976606 32.065 > 1 5 S 0.10872032776748 0.37500000000000 0.88989982023394 32.065 > 5 6 S 0.60872032776748 0.37500000000000 0.88989982023394 32.065 > 5 7 S 0.10872032776748 0.87500000000000 0.88989982023394 32.065 > 5 8 S 0.60872032776748 0.87500000000000 0.88989982023394 32.065 > 5 9 S 0.14127967223252 0.12500000000000 0.38989982023394 32.065 > 9 10 S 0.64127967223252 0.12500000000000 0.38989982023394 32.065 > 9 11 S 0.14127967223252 0.62500000000000 0.38989982023394 32.065 > 9 12 S 0.64127967223252 0.62500000000000 0.38989982023394 32.065 > 9 13 S 0.35872032776748 0.37500000000000 0.61010017976606 32.065 > 13 14 S 0.85872032776748 0.37500000000000 0.61010017976606 32.065 > 13 15 S 0.35872032776748 0.87500000000000 0.61010017976606 32.065 > 13 16 S 0.85872032776748 0.87500000000000 0.61010017976606 32.065 > 13 17 S 0.07465925376560 0.00419606182156 0.14100055776187 32.065 > 17 18 S 0.57465925376560 0.00419606182156 0.14100055776187 32.065 > 17 19 S 0.07465925376560 0.50419606182156 0.14100055776187 32.065 > 17 20 S 0.57465925376560 0.50419606182156 0.14100055776187 32.065 > 17 21 S 0.42534074623440 0.25419606182156 0.85899944223813 32.065 > 21 22 S 0.92534074623440 0.25419606182156 0.85899944223813 32.065 > 21 23 S 0.42534074623440 0.75419606182156 0.85899944223813 32.065 > 21 24 S 0.92534074623440 0.75419606182156 0.85899944223813 32.065 > 21 25 S 0.32465925376560 0.24580393817844 0.35899944223813 32.065 > 25 26 S 0.82465925376560 0.24580393817844 0.35899944223813 32.065 > 25 27 S 0.32465925376560 0.74580393817844 0.35899944223813 32.065 > 25 28 S 0.82465925376560 0.74580393817844 0.35899944223813 32.065 > 25 29 S 0.17534074623440 0.49580393817844 0.64100055776187 32.065 > 29 30 S 0.67534074623440 0.49580393817844 0.64100055776187 32.065 > 29 31 S 0.17534074623440 0.99580393817844 0.64100055776187 32.065 > 29 32 S 0.67534074623440 0.99580393817844 0.64100055776187 32.065 > 29 33 S 0.42534074623440 0.49580393817844 0.85899944223813 32.065 > 33 34 S 0.92534074623440 0.49580393817844 0.85899944223813 32.065 > 33 35 S 0.42534074623440 0.99580393817844 0.85899944223813 32.065 > 33 36 S 0.92534074623440 0.99580393817844 0.85899944223813 32.065 > 33 37 S 0.07465925376560 0.24580393817844 0.14100055776187 32.065 > 37 38 S 0.57465925376560 0.24580393817844 0.14100055776187 32.065 > 37 39 S 0.07465925376560 0.74580393817844 0.14100055776187 32.065 > 37 40 S 0.57465925376560 0.74580393817844 0.14100055776187 32.065 > 37 41 S 0.17534074623440 0.25419606182156 0.64100055776187 32.065 > 41 42 S 0.67534074623440 0.25419606182156 0.64100055776187 32.065 > 41 43 S 0.17534074623440 0.75419606182156 0.64100055776187 32.065 > 41 44 S 0.67534074623440 0.75419606182156 0.64100055776187 32.065 > 41 45 S 0.32465925376560 0.00419606182156 0.35899944223813 32.065 > 45 46 S 0.82465925376560 0.00419606182156 0.35899944223813 32.065 > 45 47 S 0.32465925376560 0.50419606182156 0.35899944223813 32.065 > 45 48 S 0.82465925376560 0.50419606182156 0.35899944223813 32.065 > 45 49 S 0.48972129252572 0.37500000000000 0.38887858838967 32.065 > 49 50 S 0.98972129252572 0.37500000000000 0.38887858838967 32.065 > 49 51 S 0.48972129252572 0.87500000000000 0.38887858838967 32.065 > 49 52 S 0.98972129252572 0.87500000000000 0.38887858838967 32.065 > 49 53 S 0.01027870747428 0.12500000000000 0.61112141161033 32.065 > 53 54 S 0.51027870747428 0.12500000000000 0.61112141161033 32.065 > 53 55 S 0.01027870747428 0.62500000000000 0.61112141161033 32.065 > 53 56 S 0.51027870747428 0.62500000000000 0.61112141161033 32.065 > 53 57 S 0.23972129252572 0.37500000000000 0.11112141161033 32.065 > 57 58 S 0.73972129252572 0.37500000000000 0.11112141161033 32.065 > 57 59 S 0.23972129252572 0.87500000000000 0.11112141161033 32.065 > 57 60 S 0.73972129252572 0.87500000000000 0.11112141161033 32.065 > 57 61 S 0.26027870747428 0.12500000000000 0.88887858838967 32.065 > 61 62 S 0.76027870747428 0.12500000000000 0.88887858838967 32.065 > 61 63 S 0.26027870747428 0.62500000000000 0.88887858838967 32.065 > 61 64 S 0.76027870747428 0.62500000000000 0.88887858838967 32.065 > 61 65 K 0.02249067139509 0.37500000000000 0.66078073132118 39.098 > 65 66 K 0.52249067139509 0.37500000000000 0.66078073132118 39.098 > 65 67 K 0.02249067139509 0.87500000000000 0.66078073132118 39.098 > 65 68 K 0.52249067139509 0.87500000000000 0.66078073132118 39.098 > 65 69 K 0.47750932860491 0.12500000000000 0.33921926867882 39.098 > 69 70 K 0.97750932860491 0.12500000000000 0.33921926867882 39.098 > 69 71 K 0.47750932860491 0.62500000000000 0.33921926867882 39.098 > 69 72 K 0.97750932860491 0.62500000000000 0.33921926867882 39.098 > 69 73 K 0.27249067139509 0.37500000000000 0.83921926867882 39.098 > 73 74 K 0.77249067139509 0.37500000000000 0.83921926867882 39.098 > 73 75 K 0.27249067139509 0.87500000000000 0.83921926867882 39.098 > 73 76 K 0.77249067139509 0.87500000000000 0.83921926867882 39.098 > 73 77 K 0.22750932860491 0.12500000000000 0.16078073132118 39.098 > 77 78 K 0.72750932860491 0.12500000000000 0.16078073132118 39.098 > 77 79 K 0.22750932860491 0.62500000000000 0.16078073132118 39.098 > 77 80 K 0.72750932860491 0.62500000000000 0.16078073132118 39.098 > 77 81 K 0.07867451747837 0.12500000000000 0.88849845965070 39.098 > 81 82 K 0.57867451747837 0.12500000000000 0.88849845965070 39.098 > 81 83 K 0.07867451747837 0.62500000000000 0.88849845965070 39.098 > 81 84 K 0.57867451747837 0.62500000000000 0.88849845965070 39.098 > 81 85 K 0.42132548252163 0.37500000000000 0.11150154034930 39.098 > 85 86 K 0.92132548252163 0.37500000000000 0.11150154034930 39.098 > 85 87 K 0.42132548252163 0.87500000000000 0.11150154034930 39.098 > 85 88 K 0.92132548252163 0.87500000000000 0.11150154034930 39.098 > 85 89 K 0.32867451747837 0.12500000000000 0.61150154034930 39.098 > 89 90 K 0.82867451747837 0.12500000000000 0.61150154034930 39.098 > 89 91 K 0.32867451747837 0.62500000000000 0.61150154034930 39.098 > 89 92 K 0.82867451747837 0.62500000000000 0.61150154034930 39.098 > 89 93 K 0.17132548252163 0.37500000000000 0.38849845965070 39.098 > 93 94 K 0.67132548252163 0.37500000000000 0.38849845965070 39.098 > 93 95 K 0.17132548252163 0.87500000000000 0.38849845965070 39.098 > 93 96 K 0.67132548252163 0.87500000000000 0.38849845965070 39.098 > 93 97 Mo 0.37570543217379 0.37500000000000 0.43053366058711 95.960 > 97 98 Mo 0.87570543217379 0.37500000000000 0.43053366058711 95.960 > 97 99 Mo 0.37570543217379 0.87500000000000 0.43053366058711 95.960 > 97 100 Mo 0.87570543217379 0.87500000000000 0.43053366058711 95.960 > 97 101 Mo 0.12429456782621 0.12500000000000 0.56946633941289 95.960 > 101 102 Mo 0.62429456782620 0.12500000000000 0.56946633941289 95.960 > 101 103 Mo 0.12429456782621 0.62500000000000 0.56946633941289 95.960 > 101 104 Mo 0.62429456782620 0.62500000000000 0.56946633941289 95.960 > 101 105 Mo 0.12570543217380 0.37500000000000 0.06946633941289 95.960 > 105 106 Mo 0.62570543217380 0.37500000000000 0.06946633941289 95.960 > 105 107 Mo 0.12570543217380 0.87500000000000 0.06946633941289 95.960 > 105 108 Mo 0.62570543217380 0.87500000000000 0.06946633941289 95.960 > 105 109 Mo 0.37429456782621 0.12500000000000 0.93053366058711 95.960 > 109 110 Mo 0.87429456782621 0.12500000000000 0.93053366058711 95.960 > 109 111 Mo 0.37429456782621 0.62500000000000 0.93053366058711 95.960 > 109 112 Mo 0.87429456782621 0.62500000000000 0.93053366058711 95.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6445604 0.0000000 0.0000000 0.0000000 5.5543462 0.0000000 0.0000000 0.0000000 5.0196820 -------------------------- Born effective charges -------------------------- 1 S -0.5190602 0.0000000 -0.4532410 0.0000000 -0.5252512 0.0000000 -0.2663904 0.0000000 -2.8644104 2 S -0.5190602 0.0000000 -0.4532410 0.0000000 -0.5252512 0.0000000 -0.2663904 0.0000000 -2.8644104 3 S -0.5190602 0.0000000 0.4532410 0.0000000 -0.5252512 0.0000000 0.2663904 0.0000000 -2.8644104 4 S -0.5190602 0.0000000 0.4532410 0.0000000 -0.5252512 0.0000000 0.2663904 0.0000000 -2.8644104 5 S -0.8322037 0.6931795 0.4610565 0.9225167 -2.2620326 -0.8304392 0.3539226 -0.7804778 -0.6980653 6 S -0.8322037 -0.6931795 0.4610565 -0.9225167 -2.2620326 0.8304392 0.3539226 0.7804778 -0.6980653 7 S -0.8322037 -0.6931795 -0.4610565 -0.9225167 -2.2620326 -0.8304392 -0.3539226 -0.7804778 -0.6980653 8 S -0.8322037 0.6931795 -0.4610565 0.9225167 -2.2620326 0.8304392 -0.3539226 0.7804778 -0.6980653 9 S -0.8322037 0.6931795 0.4610565 0.9225167 -2.2620326 -0.8304392 0.3539226 -0.7804778 -0.6980653 10 S -0.8322037 -0.6931795 0.4610565 -0.9225167 -2.2620326 0.8304392 0.3539226 0.7804778 -0.6980653 11 S -0.8322037 -0.6931795 -0.4610565 -0.9225167 -2.2620326 -0.8304392 -0.3539226 -0.7804778 -0.6980653 12 S -0.8322037 0.6931795 -0.4610565 0.9225167 -2.2620326 0.8304392 -0.3539226 0.7804778 -0.6980653 13 S -2.8109356 0.0000000 0.3579441 0.0000000 -0.4001996 0.0000000 0.4548532 0.0000000 -0.5391971 14 S -2.8109356 0.0000000 0.3579441 0.0000000 -0.4001996 0.0000000 0.4548532 0.0000000 -0.5391971 15 S -2.8109356 0.0000000 -0.3579441 0.0000000 -0.4001996 0.0000000 -0.4548532 0.0000000 -0.5391971 16 S -2.8109356 0.0000000 -0.3579441 0.0000000 -0.4001996 0.0000000 -0.4548532 0.0000000 -0.5391971 17 K 1.1656911 0.0000000 0.0909707 0.0000000 1.4444367 0.0000000 0.1921558 0.0000000 1.3923353 18 K 1.1656911 0.0000000 0.0909707 0.0000000 1.4444367 0.0000000 0.1921558 0.0000000 1.3923353 19 K 1.1656911 0.0000000 -0.0909707 0.0000000 1.4444367 0.0000000 -0.1921558 0.0000000 1.3923353 20 K 1.1656911 0.0000000 -0.0909707 0.0000000 1.4444367 0.0000000 -0.1921558 0.0000000 1.3923353 21 K 1.4404710 0.0000000 -0.0119484 0.0000000 1.1664892 0.0000000 0.0184434 0.0000000 1.1793631 22 K 1.4404710 0.0000000 -0.0119484 0.0000000 1.1664892 0.0000000 0.0184434 0.0000000 1.1793631 23 K 1.4404710 0.0000000 0.0119484 0.0000000 1.1664892 0.0000000 -0.0184434 0.0000000 1.1793631 24 K 1.4404710 0.0000000 0.0119484 0.0000000 1.1664892 0.0000000 -0.0184434 0.0000000 1.1793631 25 Mo 2.3882412 0.0000000 -0.0754916 0.0000000 2.8385901 0.0000000 0.0486202 0.0000000 2.2280397 26 Mo 2.3882412 0.0000000 -0.0754916 0.0000000 2.8385901 0.0000000 0.0486202 0.0000000 2.2280397 27 Mo 2.3882412 0.0000000 0.0754916 0.0000000 2.8385901 0.0000000 -0.0486202 0.0000000 2.2280397 28 Mo 2.3882412 0.0000000 0.0754916 0.0000000 2.8385901 0.0000000 -0.0486202 0.0000000 2.2280397 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yxy) 0.00000002 (yxy) 0.00000002 (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 ... [ 5 7 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 297, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.556 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 13.664 ( 0.000 0.000 0.000) 0.000 13.687 ( 0.000 0.000 0.000) 0.000 13.688 ( 0.000 0.000 0.000) 0.000 13.714 ( 0.000 0.000 0.000) 0.000 14.209 ( 0.000 0.000 0.000) 0.000 14.242 ( 0.000 0.000 0.000) 0.000 14.276 ( 0.000 0.000 0.000) 0.000 14.314 ( 0.000 0.000 0.000) 0.000 14.347 ( 0.000 0.000 0.000) 0.000 14.352 ( 0.000 0.000 0.000) 0.000 14.392 ( 0.000 0.000 0.000) 0.000 14.424 ( 0.000 0.000 0.000) 0.000 14.591 ( 0.000 0.000 0.000) 0.000 14.722 ( 0.000 0.000 0.000) 0.000 14.929 ( 0.000 0.000 0.000) 0.000 15.143 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 15.853 0.000 0.000) 15.853 0.385 ( 17.736 0.000 0.000) 17.736 0.709 ( 31.123 0.000 0.000) 31.123 0.804 ( -0.740 0.000 0.000) 0.740 0.851 ( -1.663 0.000 0.000) 1.663 0.906 ( 3.408 0.000 0.000) 3.408 0.972 ( 1.910 0.000 0.000) 1.910 0.986 ( 4.152 0.000 0.000) 4.152 1.111 ( 9.760 0.000 0.000) 9.760 1.179 ( -7.905 0.000 0.000) 7.905 1.355 ( 8.936 0.000 0.000) 8.936 1.542 ( -0.914 0.000 0.000) 0.914 1.552 ( -1.408 0.000 0.000) 1.408 1.713 ( -5.926 0.000 0.000) 5.926 1.724 ( 1.953 0.000 0.000) 1.953 1.888 ( -1.468 0.000 0.000) 1.468 1.935 ( 3.806 0.000 0.000) 3.806 1.983 ( 1.094 0.000 0.000) 1.094 2.035 ( 2.188 0.000 0.000) 2.188 2.049 ( 1.622 0.000 0.000) 1.622 2.095 ( -3.882 0.000 0.000) 3.882 2.107 ( 0.429 0.000 0.000) 0.429 2.145 ( -1.593 0.000 0.000) 1.593 2.204 ( -2.150 0.000 0.000) 2.150 2.267 ( -7.626 0.000 0.000) 7.626 2.283 ( 1.371 0.000 0.000) 1.371 2.324 ( -1.673 0.000 0.000) 1.673 2.349 ( -0.604 0.000 0.000) 0.604 2.443 ( -4.369 0.000 0.000) 4.369 2.505 ( 1.018 0.000 0.000) 1.018 2.536 ( -5.058 0.000 0.000) 5.058 2.557 ( -0.534 0.000 0.000) 0.534 2.603 ( -0.668 0.000 0.000) 0.668 2.674 ( 4.301 0.000 0.000) 4.301 2.676 ( -0.410 0.000 0.000) 0.410 2.793 ( -1.896 0.000 0.000) 1.896 2.826 ( 1.472 0.000 0.000) 1.472 2.846 ( 0.435 0.000 0.000) 0.435 2.975 ( 1.840 0.000 0.000) 1.840 3.032 ( 3.854 0.000 0.000) 3.854 3.225 ( -2.577 0.000 0.000) 2.577 3.249 ( 3.216 0.000 0.000) 3.216 3.335 ( -3.493 0.000 0.000) 3.493 3.501 ( -0.702 0.000 0.000) 0.702 3.920 ( 0.481 0.000 0.000) 0.481 4.020 ( -1.767 0.000 0.000) 1.767 4.174 ( 2.066 0.000 0.000) 2.066 4.327 ( -1.837 0.000 0.000) 1.837 4.963 ( 0.295 0.000 0.000) 0.295 4.992 ( -0.339 0.000 0.000) 0.339 5.058 ( 0.293 0.000 0.000) 0.293 5.079 ( -0.216 0.000 0.000) 0.216 5.352 ( 0.267 0.000 0.000) 0.267 5.369 ( -0.040 0.000 0.000) 0.040 5.371 ( -0.047 0.000 0.000) 0.047 5.374 ( 0.481 0.000 0.000) 0.481 5.414 ( 0.242 0.000 0.000) 0.242 5.414 ( -0.438 0.000 0.000) 0.438 5.451 ( -0.434 0.000 0.000) 0.434 5.482 ( -1.030 0.000 0.000) 1.030 5.515 ( -0.562 0.000 0.000) 0.562 5.536 ( 0.540 0.000 0.000) 0.540 5.545 ( -0.757 0.000 0.000) 0.757 5.553 ( 0.423 0.000 0.000) 0.423 5.916 ( -0.553 0.000 0.000) 0.553 5.933 ( -1.281 0.000 0.000) 1.281 5.991 ( 0.955 0.000 0.000) 0.955 6.003 ( 1.040 0.000 0.000) 1.040 13.685 ( -0.073 0.000 0.000) 0.073 13.688 ( -0.000 0.000 0.000) 0.000 13.720 ( 0.449 0.000 0.000) 0.449 13.746 ( -0.321 0.000 0.000) 0.321 14.228 ( 1.735 0.000 0.000) 1.735 14.252 ( 0.866 0.000 0.000) 0.866 14.288 ( 1.054 0.000 0.000) 1.054 14.340 ( -1.035 0.000 0.000) 1.035 14.366 ( 1.495 0.000 0.000) 1.495 14.381 ( -0.943 0.000 0.000) 0.943 14.406 ( -1.495 0.000 0.000) 1.495 14.563 ( -2.441 0.000 0.000) 2.441 14.734 ( 1.292 0.000 0.000) 1.292 14.852 ( -0.606 0.000 0.000) 0.606 14.962 ( 2.768 0.000 0.000) 2.768 15.161 ( -1.919 0.000 0.000) 1.919 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 14.651 0.000 0.000) 14.651 0.737 ( 14.544 0.000 0.000) 14.544 0.800 ( 0.388 0.000 0.000) 0.388 0.818 ( -1.245 0.000 0.000) 1.245 0.960 ( -12.267 0.000 0.000) 12.267 0.961 ( -5.272 0.000 0.000) 5.272 0.975 ( 2.584 0.000 0.000) 2.584 1.000 ( 0.275 0.000 0.000) 0.275 1.327 ( 22.908 0.000 0.000) 22.908 1.343 ( 10.707 0.000 0.000) 10.707 1.520 ( -0.727 0.000 0.000) 0.727 1.523 ( -0.982 0.000 0.000) 0.982 1.547 ( -8.699 0.000 0.000) 8.699 1.553 ( 5.728 0.000 0.000) 5.728 1.757 ( 0.060 0.000 0.000) 0.060 1.834 ( -4.737 0.000 0.000) 4.737 1.994 ( -2.677 0.000 0.000) 2.677 2.020 ( 2.093 0.000 0.000) 2.093 2.023 ( 3.452 0.000 0.000) 3.452 2.069 ( 0.124 0.000 0.000) 0.124 2.073 ( -3.426 0.000 0.000) 3.426 2.084 ( -3.180 0.000 0.000) 3.180 2.100 ( -1.432 0.000 0.000) 1.432 2.112 ( -1.637 0.000 0.000) 1.637 2.195 ( 1.611 0.000 0.000) 1.611 2.257 ( -3.095 0.000 0.000) 3.095 2.304 ( 0.431 0.000 0.000) 0.431 2.350 ( -3.706 0.000 0.000) 3.706 2.353 ( 1.289 0.000 0.000) 1.289 2.420 ( -4.982 0.000 0.000) 4.982 2.523 ( 0.755 0.000 0.000) 0.755 2.541 ( -0.868 0.000 0.000) 0.868 2.607 ( 1.204 0.000 0.000) 1.204 2.646 ( -2.042 0.000 0.000) 2.042 2.763 ( 3.471 0.000 0.000) 3.471 2.794 ( 0.761 0.000 0.000) 0.761 2.853 ( 0.819 0.000 0.000) 0.819 2.857 ( 0.339 0.000 0.000) 0.339 3.019 ( 3.160 0.000 0.000) 3.160 3.123 ( -2.777 0.000 0.000) 2.777 3.133 ( 2.000 0.000 0.000) 2.000 3.240 ( -5.058 0.000 0.000) 5.058 3.354 ( 5.544 0.000 0.000) 5.544 3.457 ( -3.631 0.000 0.000) 3.631 3.939 ( 1.399 0.000 0.000) 1.399 3.977 ( -2.054 0.000 0.000) 2.054 4.224 ( 2.506 0.000 0.000) 2.506 4.278 ( -2.537 0.000 0.000) 2.537 4.972 ( 0.489 0.000 0.000) 0.489 4.983 ( -0.513 0.000 0.000) 0.513 5.065 ( 0.393 0.000 0.000) 0.393 5.073 ( -0.348 0.000 0.000) 0.348 5.359 ( 0.402 0.000 0.000) 0.402 5.367 ( -0.306 0.000 0.000) 0.306 5.370 ( 0.184 0.000 0.000) 0.184 5.378 ( -0.342 0.000 0.000) 0.342 5.420 ( 1.213 0.000 0.000) 1.213 5.423 ( 0.620 0.000 0.000) 0.620 5.438 ( -0.700 0.000 0.000) 0.700 5.454 ( -1.623 0.000 0.000) 1.623 5.510 ( 0.145 0.000 0.000) 0.145 5.521 ( -0.843 0.000 0.000) 0.843 5.553 ( 0.512 0.000 0.000) 0.512 5.558 ( 0.017 0.000 0.000) 0.017 5.908 ( -0.149 0.000 0.000) 0.149 5.912 ( -0.607 0.000 0.000) 0.607 6.010 ( 0.651 0.000 0.000) 0.651 6.016 ( 0.138 0.000 0.000) 0.138 13.686 ( 0.090 0.000 0.000) 0.090 13.687 ( -0.061 0.000 0.000) 0.061 13.730 ( 0.398 0.000 0.000) 0.398 13.738 ( -0.394 0.000 0.000) 0.394 14.277 ( 1.479 0.000 0.000) 1.479 14.279 ( 2.913 0.000 0.000) 2.913 14.311 ( -1.579 0.000 0.000) 1.579 14.318 ( 1.657 0.000 0.000) 1.657 14.344 ( -2.978 0.000 0.000) 2.978 14.353 ( -1.594 0.000 0.000) 1.594 14.426 ( 2.996 0.000 0.000) 2.996 14.497 ( -3.434 0.000 0.000) 3.434 14.777 ( 2.472 0.000 0.000) 2.472 14.826 ( -1.857 0.000 0.000) 1.857 15.032 ( 3.561 0.000 0.000) 3.561 15.105 ( -3.173 0.000 0.000) 3.173 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 0.000 14.851 0.000) 14.851 0.282 ( 0.000 13.885 0.000) 13.885 0.737 ( 0.000 30.827 0.000) 30.827 0.837 ( 0.000 1.601 0.000) 1.601 0.950 ( 0.000 3.869 0.000) 3.869 1.041 ( 0.000 10.922 0.000) 10.922 1.089 ( 0.000 15.345 0.000) 15.345 1.117 ( 0.000 9.550 0.000) 9.550 1.182 ( 0.000 17.340 0.000) 17.340 1.219 ( 0.000 -0.997 0.000) 0.997 1.464 ( 0.000 15.846 0.000) 15.846 1.621 ( 0.000 0.443 0.000) 0.443 1.639 ( 0.000 7.496 0.000) 7.496 1.693 ( 0.000 3.783 0.000) 3.783 1.748 ( 0.000 -2.696 0.000) 2.696 1.806 ( 0.000 -6.672 0.000) 6.672 1.933 ( 0.000 -3.269 0.000) 3.269 1.940 ( 0.000 3.864 0.000) 3.864 2.009 ( 0.000 -1.162 0.000) 1.162 2.061 ( 0.000 5.411 0.000) 5.411 2.106 ( 0.000 -5.371 0.000) 5.371 2.169 ( 0.000 -1.761 0.000) 1.761 2.179 ( 0.000 2.762 0.000) 2.762 2.215 ( 0.000 5.576 0.000) 5.576 2.235 ( 0.000 0.788 0.000) 0.788 2.282 ( 0.000 -4.297 0.000) 4.297 2.302 ( 0.000 -3.434 0.000) 3.434 2.369 ( 0.000 0.986 0.000) 0.986 2.498 ( 0.000 0.365 0.000) 0.365 2.590 ( 0.000 -0.513 0.000) 0.513 2.615 ( 0.000 0.888 0.000) 0.888 2.623 ( 0.000 8.975 0.000) 8.975 2.628 ( 0.000 1.780 0.000) 1.780 2.698 ( 0.000 4.581 0.000) 4.581 2.816 ( 0.000 0.930 0.000) 0.930 2.823 ( 0.000 -1.540 0.000) 1.540 2.850 ( 0.000 1.775 0.000) 1.775 2.893 ( 0.000 1.019 0.000) 1.019 2.952 ( 0.000 0.627 0.000) 0.627 3.052 ( 0.000 0.960 0.000) 0.960 3.183 ( 0.000 -1.697 0.000) 1.697 3.357 ( 0.000 -0.627 0.000) 0.627 3.370 ( 0.000 -0.325 0.000) 0.325 3.477 ( 0.000 -2.405 0.000) 2.405 3.916 ( 0.000 0.159 0.000) 0.159 4.031 ( 0.000 -0.293 0.000) 0.293 4.035 ( 0.000 -0.582 0.000) 0.582 4.144 ( 0.000 -0.272 0.000) 0.272 4.983 ( 0.000 1.984 0.000) 1.984 5.013 ( 0.000 1.478 0.000) 1.478 5.064 ( 0.000 0.780 0.000) 0.780 5.091 ( 0.000 0.774 0.000) 0.774 5.320 ( 0.000 -4.133 0.000) 4.133 5.337 ( 0.000 -2.916 0.000) 2.916 5.360 ( 0.000 0.821 0.000) 0.821 5.365 ( 0.000 -1.060 0.000) 1.060 5.406 ( 0.000 -1.591 0.000) 1.591 5.416 ( 0.000 0.130 0.000) 0.130 5.484 ( 0.000 1.238 0.000) 1.238 5.491 ( 0.000 -0.335 0.000) 0.335 5.496 ( 0.000 0.241 0.000) 0.241 5.520 ( 0.000 -1.837 0.000) 1.837 5.524 ( 0.000 0.108 0.000) 0.108 5.532 ( 0.000 -2.383 0.000) 2.383 5.847 ( 0.000 -6.546 0.000) 6.546 5.865 ( 0.000 -7.988 0.000) 7.988 5.872 ( 0.000 -7.608 0.000) 7.608 5.910 ( 0.000 -6.072 0.000) 6.072 13.655 ( 0.000 -0.742 0.000) 0.742 13.676 ( 0.000 -1.085 0.000) 1.085 13.676 ( 0.000 -0.939 0.000) 0.939 13.699 ( 0.000 -1.308 0.000) 1.308 14.212 ( 0.000 0.325 0.000) 0.325 14.244 ( 0.000 0.249 0.000) 0.249 14.329 ( 0.000 -1.005 0.000) 1.005 14.329 ( 0.000 1.108 0.000) 1.108 14.387 ( 0.000 2.438 0.000) 2.438 14.412 ( 0.000 -0.589 0.000) 0.589 14.459 ( 0.000 5.113 0.000) 5.113 14.554 ( 0.000 -3.219 0.000) 3.219 14.730 ( 0.000 0.863 0.000) 0.863 14.896 ( 0.000 -2.820 0.000) 2.820 14.992 ( 0.000 1.603 0.000) 1.603 15.118 ( 0.000 -2.071 0.000) 2.071 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 14.064 8.171 0.000) 16.265 0.547 ( 15.077 8.202 0.000) 17.164 0.864 ( 1.609 3.159 0.000) 3.545 0.953 ( 18.931 20.075 0.000) 27.593 0.986 ( 0.353 7.719 0.000) 7.727 1.011 ( 1.047 9.590 0.000) 9.647 1.125 ( 3.034 15.894 0.000) 16.181 1.190 ( 6.461 7.288 0.000) 9.740 1.215 ( 2.271 16.977 0.000) 17.128 1.309 ( 6.121 -0.925 0.000) 6.191 1.387 ( -5.018 15.008 0.000) 15.825 1.622 ( -0.071 3.064 0.000) 3.065 1.624 ( -1.816 6.985 0.000) 7.217 1.661 ( -6.205 -1.515 0.000) 6.387 1.706 ( 1.303 1.532 0.000) 2.011 1.799 ( -0.736 -6.251 0.000) 6.294 1.913 ( 0.144 -3.904 0.000) 3.906 1.967 ( 1.390 1.320 0.000) 1.917 2.002 ( -0.661 -2.283 0.000) 2.376 2.081 ( 0.960 1.869 0.000) 2.101 2.103 ( 0.424 -1.630 0.000) 1.684 2.143 ( -3.792 2.082 0.000) 4.326 2.150 ( -2.350 -2.365 0.000) 3.334 2.160 ( -1.914 2.326 0.000) 3.012 2.260 ( 1.509 0.570 0.000) 1.613 2.269 ( -0.921 -0.474 0.000) 1.036 2.307 ( -1.162 -0.157 0.000) 1.172 2.361 ( -0.660 1.674 0.000) 1.799 2.505 ( -1.439 -0.752 0.000) 1.624 2.524 ( -4.093 5.824 0.000) 7.118 2.541 ( -2.045 1.054 0.000) 2.301 2.621 ( -0.583 2.532 0.000) 2.598 2.673 ( -1.516 3.574 0.000) 3.882 2.701 ( 2.282 3.168 0.000) 3.904 2.776 ( -4.156 3.051 0.000) 5.155 2.819 ( -0.789 1.374 0.000) 1.584 2.834 ( 1.123 1.514 0.000) 1.885 2.881 ( -0.127 3.212 0.000) 3.215 2.983 ( 1.797 0.730 0.000) 1.940 3.032 ( 2.853 0.048 0.000) 2.854 3.236 ( 4.054 -0.994 0.000) 4.174 3.282 ( -4.566 3.952 0.000) 6.039 3.330 ( -3.430 -0.306 0.000) 3.443 3.476 ( -0.508 -2.196 0.000) 2.254 3.919 ( 0.423 0.061 0.000) 0.427 4.015 ( -1.630 -0.387 0.000) 1.676 4.162 ( 1.469 -0.866 0.000) 1.706 4.170 ( 5.170 -7.854 0.000) 9.403 4.985 ( 0.206 1.895 0.000) 1.906 5.010 ( -0.301 1.513 0.000) 1.542 5.066 ( 0.250 0.757 0.000) 0.797 5.088 ( -0.225 0.763 0.000) 0.795 5.329 ( 0.886 -3.456 0.000) 3.568 5.340 ( 0.316 -2.738 0.000) 2.757 5.368 ( 0.646 0.427 0.000) 0.774 5.375 ( 0.789 -0.889 0.000) 1.189 5.398 ( -0.557 -1.439 0.000) 1.543 5.429 ( -0.013 0.993 0.000) 0.993 5.472 ( -0.552 -0.694 0.000) 0.886 5.481 ( -0.447 1.894 0.000) 1.947 5.506 ( -0.790 -1.060 0.000) 1.322 5.518 ( -0.188 -1.511 0.000) 1.523 5.520 ( 0.070 -1.757 0.000) 1.758 5.530 ( 0.273 -1.457 0.000) 1.482 5.812 ( -1.194 -8.185 0.000) 8.272 5.840 ( -1.545 -8.106 0.000) 8.252 5.912 ( 1.668 -6.656 0.000) 6.862 5.930 ( 1.112 -6.165 0.000) 6.264 13.673 ( -0.204 -1.060 0.000) 1.080 13.674 ( -0.117 -1.211 0.000) 1.216 13.699 ( 2.089 -2.338 0.000) 3.136 13.706 ( 0.518 -1.245 0.000) 1.349 14.196 ( 0.344 -1.009 0.000) 1.066 14.280 ( 1.551 1.777 0.000) 2.358 14.330 ( -0.004 -1.171 0.000) 1.171 14.348 ( 1.591 1.937 0.000) 2.507 14.365 ( -2.695 -1.065 0.000) 2.898 14.398 ( 0.119 2.929 0.000) 2.931 14.466 ( 0.036 4.595 0.000) 4.595 14.533 ( -1.826 -2.523 0.000) 3.115 14.744 ( 1.479 1.097 0.000) 1.842 14.916 ( -3.955 4.012 0.000) 5.634 14.928 ( 2.651 -2.887 0.000) 3.919 15.112 ( -1.370 -3.256 0.000) 3.533 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 13.003 5.255 0.000) 14.025 0.808 ( 8.575 5.334 0.000) 10.099 0.884 ( 0.031 4.084 0.000) 4.085 0.964 ( -2.512 9.076 0.000) 9.417 1.033 ( 0.971 11.959 0.000) 11.998 1.154 ( -5.179 14.985 0.000) 15.855 1.229 ( -1.228 19.859 0.000) 19.897 1.246 ( 0.351 17.881 0.000) 17.885 1.353 ( 7.478 1.477 0.000) 7.623 1.393 ( 16.959 6.516 0.000) 18.167 1.497 ( 6.160 -2.208 0.000) 6.544 1.508 ( -5.461 -0.099 0.000) 5.462 1.584 ( -2.615 4.146 0.000) 4.901 1.615 ( -1.118 6.024 0.000) 6.127 1.745 ( 1.210 -0.772 0.000) 1.436 1.773 ( -1.949 -3.830 0.000) 4.297 1.923 ( -2.405 -3.833 0.000) 4.525 1.954 ( 1.512 -3.846 0.000) 4.132 2.008 ( -4.086 -4.041 0.000) 5.746 2.025 ( 0.962 -1.681 0.000) 1.937 2.086 ( -1.866 -0.778 0.000) 2.021 2.091 ( -3.253 1.225 0.000) 3.476 2.138 ( 1.627 2.235 0.000) 2.764 2.151 ( 1.157 3.256 0.000) 3.456 2.239 ( -0.529 3.905 0.000) 3.941 2.266 ( -1.492 1.667 0.000) 2.237 2.312 ( 1.805 -1.901 0.000) 2.621 2.350 ( 0.094 3.305 0.000) 3.306 2.412 ( -4.058 0.352 0.000) 4.073 2.436 ( -3.966 6.642 0.000) 7.736 2.560 ( 2.343 2.436 0.000) 3.380 2.615 ( 0.626 1.615 0.000) 1.732 2.627 ( -3.096 4.571 0.000) 5.521 2.655 ( -3.392 0.977 0.000) 3.530 2.778 ( 2.098 0.686 0.000) 2.207 2.809 ( -0.676 0.668 0.000) 0.951 2.902 ( 3.557 4.373 0.000) 5.637 2.907 ( 1.734 3.874 0.000) 4.244 3.017 ( 2.751 -0.260 0.000) 2.763 3.112 ( 0.942 -1.861 0.000) 2.086 3.166 ( -3.102 4.062 0.000) 5.111 3.240 ( -4.736 0.275 0.000) 4.744 3.343 ( 5.205 -0.752 0.000) 5.259 3.438 ( -3.265 -1.663 0.000) 3.664 3.938 ( 1.367 -0.022 0.000) 1.368 3.974 ( -1.963 -0.151 0.000) 1.969 4.195 ( 1.373 -2.283 0.000) 2.664 4.213 ( -0.059 -4.742 0.000) 4.742 4.992 ( 0.407 1.729 0.000) 1.776 5.001 ( -0.470 1.604 0.000) 1.671 5.074 ( 0.395 0.715 0.000) 0.817 5.082 ( -0.364 0.733 0.000) 0.818 5.350 ( 0.562 -2.195 0.000) 2.266 5.353 ( 0.957 -2.406 0.000) 2.590 5.372 ( -0.166 -0.213 0.000) 0.269 5.384 ( -0.367 -0.053 0.000) 0.371 5.402 ( 0.995 -1.111 0.000) 1.491 5.418 ( -0.428 -0.421 0.000) 0.600 5.460 ( -0.643 0.649 0.000) 0.914 5.464 ( -0.901 1.871 0.000) 2.077 5.496 ( -0.129 -0.864 0.000) 0.873 5.500 ( -0.503 -1.390 0.000) 1.478 5.532 ( 0.312 -1.831 0.000) 1.857 5.534 ( 0.082 -2.053 0.000) 2.055 5.801 ( 0.083 -8.951 0.000) 8.951 5.812 ( -0.948 -8.622 0.000) 8.674 5.937 ( 0.774 -6.180 0.000) 6.229 5.944 ( 0.151 -6.109 0.000) 6.111 13.670 ( -0.027 -1.273 0.000) 1.273 13.671 ( -0.104 -1.340 0.000) 1.344 13.717 ( 0.416 -1.153 0.000) 1.226 13.721 ( 0.196 -1.450 0.000) 1.463 14.230 ( 2.575 -2.140 0.000) 3.348 14.296 ( -3.399 -2.097 0.000) 3.994 14.306 ( 1.014 1.532 0.000) 1.837 14.324 ( -0.610 -0.034 0.000) 0.611 14.386 ( 1.716 3.409 0.000) 3.817 14.406 ( 0.113 2.673 0.000) 2.675 14.461 ( 0.094 3.365 0.000) 3.366 14.488 ( -2.100 -0.503 0.000) 2.159 14.791 ( 2.688 1.502 0.000) 3.079 14.849 ( -2.716 2.316 0.000) 3.569 14.994 ( 3.359 -3.089 0.000) 4.564 15.063 ( -2.937 -3.291 0.000) 4.411 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.000 13.157 0.000) 13.157 0.616 ( 0.000 17.374 0.000) 17.374 0.924 ( 0.000 6.802 0.000) 6.802 1.014 ( 0.000 5.630 0.000) 5.630 1.125 ( 0.000 -3.700 0.000) 3.700 1.209 ( 0.000 11.974 0.000) 11.974 1.314 ( 0.000 8.242 0.000) 8.242 1.361 ( 0.000 2.219 0.000) 2.219 1.437 ( 0.000 22.082 0.000) 22.082 1.447 ( 0.000 4.554 0.000) 4.554 1.605 ( 0.000 3.482 0.000) 3.482 1.627 ( 0.000 -8.186 0.000) 8.186 1.648 ( 0.000 -6.871 0.000) 6.871 1.774 ( 0.000 9.462 0.000) 9.462 1.789 ( 0.000 -3.720 0.000) 3.720 1.837 ( 0.000 9.447 0.000) 9.447 1.927 ( 0.000 2.545 0.000) 2.545 1.993 ( 0.000 5.149 0.000) 5.149 2.007 ( 0.000 1.685 0.000) 1.685 2.095 ( 0.000 4.006 0.000) 4.006 2.138 ( 0.000 -4.085 0.000) 4.085 2.191 ( 0.000 -2.875 0.000) 2.875 2.191 ( 0.000 2.208 0.000) 2.208 2.198 ( 0.000 0.962 0.000) 0.962 2.230 ( 0.000 7.060 0.000) 7.060 2.303 ( 0.000 3.437 0.000) 3.437 2.369 ( 0.000 -0.684 0.000) 0.684 2.379 ( 0.000 6.045 0.000) 6.045 2.499 ( 0.000 0.396 0.000) 0.396 2.604 ( 0.000 1.813 0.000) 1.813 2.641 ( 0.000 1.215 0.000) 1.215 2.716 ( 0.000 6.231 0.000) 6.231 2.774 ( 0.000 -1.522 0.000) 1.522 2.809 ( 0.000 6.002 0.000) 6.002 2.822 ( 0.000 7.028 0.000) 7.028 2.848 ( 0.000 2.042 0.000) 2.042 2.900 ( 0.000 3.429 0.000) 3.429 2.923 ( 0.000 2.016 0.000) 2.016 2.978 ( 0.000 2.028 0.000) 2.028 3.091 ( 0.000 3.194 0.000) 3.194 3.135 ( 0.000 -2.837 0.000) 2.837 3.329 ( 0.000 -2.024 0.000) 2.024 3.367 ( 0.000 0.105 0.000) 0.105 3.419 ( 0.000 -2.641 0.000) 2.641 3.931 ( 0.000 1.601 0.000) 1.601 4.028 ( 0.000 0.295 0.000) 0.295 4.031 ( 0.000 0.473 0.000) 0.473 4.141 ( 0.000 0.059 0.000) 0.059 5.029 ( 0.000 1.887 0.000) 1.887 5.048 ( 0.000 1.463 0.000) 1.463 5.083 ( 0.000 0.897 0.000) 0.897 5.107 ( 0.000 0.254 0.000) 0.254 5.185 ( 0.000 -8.438 0.000) 8.438 5.210 ( 0.000 -9.380 0.000) 9.380 5.273 ( 0.000 -9.146 0.000) 9.146 5.325 ( 0.000 -6.793 0.000) 6.793 5.376 ( 0.000 0.207 0.000) 0.207 5.414 ( 0.000 -0.186 0.000) 0.186 5.437 ( 0.000 -3.109 0.000) 3.109 5.468 ( 0.000 -2.559 0.000) 2.559 5.491 ( 0.000 0.348 0.000) 0.348 5.506 ( 0.000 0.554 0.000) 0.554 5.534 ( 0.000 0.804 0.000) 0.804 5.537 ( 0.000 1.460 0.000) 1.460 5.686 ( 0.000 -6.553 0.000) 6.553 5.710 ( 0.000 -5.977 0.000) 5.977 5.710 ( 0.000 -5.014 0.000) 5.014 5.775 ( 0.000 -5.685 0.000) 5.685 13.637 ( 0.000 -0.885 0.000) 0.885 13.648 ( 0.000 -1.359 0.000) 1.359 13.653 ( 0.000 -1.141 0.000) 1.141 13.666 ( 0.000 -1.653 0.000) 1.653 14.225 ( 0.000 0.975 0.000) 0.975 14.255 ( 0.000 0.853 0.000) 0.853 14.311 ( 0.000 -0.542 0.000) 0.542 14.343 ( 0.000 -0.101 0.000) 0.101 14.370 ( 0.000 -1.940 0.000) 1.940 14.464 ( 0.000 3.191 0.000) 3.191 14.470 ( 0.000 -4.429 0.000) 4.429 14.563 ( 0.000 3.525 0.000) 3.525 14.766 ( 0.000 2.450 0.000) 2.450 14.835 ( 0.000 -2.143 0.000) 2.143 15.028 ( 0.000 1.613 0.000) 1.613 15.076 ( 0.000 -1.455 0.000) 1.455 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 9.997 11.460 0.000) 15.208 0.751 ( 9.866 12.031 0.000) 15.559 0.958 ( 2.449 6.020 0.000) 6.499 1.073 ( 4.703 5.353 0.000) 7.126 1.222 ( 7.319 -2.682 0.000) 7.794 1.224 ( 1.138 10.550 0.000) 10.611 1.362 ( 4.066 6.738 0.000) 7.870 1.387 ( 2.366 2.823 0.000) 3.683 1.470 ( 4.101 11.375 0.000) 12.092 1.483 ( 1.691 11.179 0.000) 11.306 1.605 ( -0.288 -5.614 0.000) 5.622 1.610 ( 0.733 2.094 0.000) 2.219 1.669 ( -0.602 -3.188 0.000) 3.244 1.724 ( -3.990 10.860 0.000) 11.570 1.800 ( 0.328 -0.999 0.000) 1.052 1.813 ( -1.917 9.427 0.000) 9.620 1.879 ( -1.560 2.038 0.000) 2.566 1.961 ( -3.191 2.171 0.000) 3.859 2.000 ( 0.638 3.625 0.000) 3.681 2.061 ( -6.662 -4.600 0.000) 8.096 2.129 ( 2.043 2.230 0.000) 3.024 2.135 ( -2.209 1.957 0.000) 2.951 2.174 ( -2.243 0.600 0.000) 2.322 2.194 ( -0.508 0.216 0.000) 0.552 2.269 ( 2.656 5.941 0.000) 6.508 2.322 ( 1.221 3.163 0.000) 3.391 2.378 ( 1.224 0.260 0.000) 1.252 2.391 ( -0.725 5.194 0.000) 5.245 2.490 ( -1.650 0.086 0.000) 1.652 2.579 ( -0.804 2.454 0.000) 2.583 2.623 ( -1.097 3.009 0.000) 3.203 2.734 ( 0.819 7.586 0.000) 7.630 2.748 ( -3.274 3.972 0.000) 5.147 2.774 ( -2.218 -1.679 0.000) 2.782 2.816 ( -0.950 6.686 0.000) 6.753 2.842 ( -0.515 2.088 0.000) 2.151 2.894 ( 1.008 3.393 0.000) 3.539 2.930 ( 0.856 1.826 0.000) 2.016 3.006 ( 1.493 1.508 0.000) 2.123 3.032 ( -0.327 -0.306 0.000) 0.448 3.223 ( 4.855 0.441 0.000) 4.875 3.330 ( -2.794 0.537 0.000) 2.845 3.339 ( -0.617 1.190 0.000) 1.341 3.422 ( -0.219 -2.553 0.000) 2.563 3.933 ( 0.341 1.657 0.000) 1.692 4.013 ( -1.258 0.580 0.000) 1.385 4.075 ( 3.184 -1.743 0.000) 3.630 4.147 ( 0.413 -0.449 0.000) 0.610 5.029 ( 0.062 1.826 0.000) 1.827 5.046 ( -0.208 1.525 0.000) 1.540 5.084 ( 0.125 0.712 0.000) 0.723 5.105 ( -0.242 0.352 0.000) 0.427 5.196 ( 0.904 -8.896 0.000) 8.942 5.219 ( 0.638 -9.184 0.000) 9.206 5.274 ( 0.234 -9.590 0.000) 9.593 5.319 ( -0.489 -6.776 0.000) 6.793 5.381 ( 0.580 0.258 0.000) 0.635 5.434 ( 1.583 -0.664 0.000) 1.717 5.448 ( 0.915 -2.755 0.000) 2.903 5.462 ( -0.849 -0.770 0.000) 1.146 5.485 ( 0.001 0.151 0.000) 0.151 5.504 ( -0.290 -0.095 0.000) 0.305 5.523 ( -0.929 0.486 0.000) 1.048 5.530 ( -0.639 1.754 0.000) 1.867 5.653 ( -2.232 -4.850 0.000) 5.339 5.662 ( -1.708 -6.196 0.000) 6.427 5.763 ( 1.951 -6.291 0.000) 6.586 5.790 ( 0.875 -6.171 0.000) 6.233 13.646 ( -0.155 -1.267 0.000) 1.277 13.648 ( -0.305 -1.109 0.000) 1.150 13.659 ( 1.539 -1.577 0.000) 2.203 13.673 ( 0.544 -1.705 0.000) 1.790 14.191 ( -0.879 0.464 0.000) 0.994 14.301 ( 1.026 -0.210 0.000) 1.047 14.304 ( -0.536 -1.074 0.000) 1.201 14.333 ( -3.050 -1.733 0.000) 3.508 14.364 ( 2.809 0.207 0.000) 2.817 14.467 ( 0.133 3.045 0.000) 3.048 14.474 ( 0.401 -2.758 0.000) 2.787 14.557 ( -0.711 2.988 0.000) 3.071 14.786 ( 1.948 2.751 0.000) 3.371 14.867 ( 2.655 -2.075 0.000) 3.370 14.988 ( -3.179 2.732 0.000) 4.192 15.056 ( -1.864 -1.700 0.000) 2.523 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 5.667 7.282 0.000) 9.227 0.936 ( 11.489 9.028 0.000) 14.612 0.989 ( 0.017 6.241 0.000) 6.241 1.117 ( -3.317 7.577 0.000) 8.271 1.284 ( 4.940 7.799 0.000) 9.231 1.348 ( 1.998 -0.837 0.000) 2.166 1.418 ( 1.759 4.646 0.000) 4.968 1.470 ( -2.620 1.568 0.000) 3.054 1.477 ( 4.732 3.692 0.000) 6.002 1.555 ( 2.149 3.377 0.000) 4.002 1.585 ( -3.569 2.310 0.000) 4.251 1.619 ( -2.615 7.487 0.000) 7.930 1.677 ( 3.619 3.588 0.000) 5.096 1.681 ( 4.907 7.156 0.000) 8.677 1.779 ( -1.239 5.178 0.000) 5.325 1.786 ( -1.840 1.825 0.000) 2.592 1.889 ( -3.150 1.933 0.000) 3.696 1.899 ( -4.339 -1.210 0.000) 4.505 1.944 ( 3.465 0.075 0.000) 3.466 2.011 ( -0.412 2.165 0.000) 2.204 2.100 ( -1.084 2.184 0.000) 2.438 2.112 ( -2.751 0.883 0.000) 2.890 2.167 ( 1.432 0.321 0.000) 1.467 2.185 ( -0.388 -0.180 0.000) 0.427 2.327 ( -0.466 3.842 0.000) 3.870 2.329 ( 2.300 4.601 0.000) 5.144 2.347 ( -1.213 5.953 0.000) 6.075 2.413 ( -2.612 3.455 0.000) 4.331 2.451 ( 2.999 1.278 0.000) 3.260 2.556 ( -5.200 2.643 0.000) 5.833 2.601 ( 2.771 1.742 0.000) 3.274 2.683 ( -3.898 1.442 0.000) 4.156 2.729 ( -0.390 9.274 0.000) 9.282 2.733 ( -0.729 6.004 0.000) 6.048 2.796 ( 0.403 2.464 0.000) 2.497 2.823 ( -1.341 1.230 0.000) 1.819 2.966 ( 2.303 1.597 0.000) 2.802 2.984 ( 5.665 1.962 0.000) 5.995 3.011 ( -0.641 0.336 0.000) 0.724 3.062 ( 0.501 -2.669 0.000) 2.716 3.265 ( -2.003 4.164 0.000) 4.620 3.269 ( -2.445 2.613 0.000) 3.578 3.340 ( 2.921 0.941 0.000) 3.069 3.399 ( -2.020 -1.678 0.000) 2.626 3.950 ( 1.197 1.546 0.000) 1.955 3.981 ( -1.621 1.111 0.000) 1.965 4.131 ( 1.756 -2.506 0.000) 3.060 4.151 ( -0.238 -1.522 0.000) 1.541 5.033 ( 0.262 1.740 0.000) 1.760 5.039 ( -0.345 1.649 0.000) 1.685 5.089 ( 0.351 0.514 0.000) 0.622 5.098 ( -0.395 0.439 0.000) 0.590 5.217 ( 0.881 -9.846 0.000) 9.886 5.227 ( -0.043 -9.805 0.000) 9.805 5.286 ( 0.840 -8.765 0.000) 8.805 5.305 ( -0.845 -7.219 0.000) 7.268 5.402 ( 1.312 0.551 0.000) 1.423 5.434 ( -1.583 0.647 0.000) 1.710 5.468 ( 1.429 -1.116 0.000) 1.813 5.470 ( 0.995 -2.243 0.000) 2.454 5.491 ( -0.223 -0.196 0.000) 0.297 5.496 ( 0.242 0.690 0.000) 0.732 5.499 ( -1.196 0.320 0.000) 1.239 5.512 ( -0.895 1.804 0.000) 2.014 5.623 ( -0.487 -5.251 0.000) 5.274 5.630 ( -1.065 -5.849 0.000) 5.945 5.792 ( 0.846 -6.620 0.000) 6.674 5.801 ( 0.078 -6.590 0.000) 6.590 13.642 ( -0.093 -1.145 0.000) 1.149 13.643 ( -0.142 -1.085 0.000) 1.094 13.684 ( 0.568 -1.909 0.000) 1.992 13.684 ( 0.375 -1.802 0.000) 1.841 14.201 ( 1.794 -0.587 0.000) 1.888 14.259 ( -3.395 -1.355 0.000) 3.655 14.296 ( -0.112 -1.984 0.000) 1.987 14.300 ( -0.397 -1.982 0.000) 2.021 14.435 ( 2.751 1.429 0.000) 3.100 14.465 ( -0.440 2.425 0.000) 2.465 14.489 ( 1.250 0.280 0.000) 1.281 14.528 ( -1.909 2.137 0.000) 2.865 14.843 ( 3.157 3.104 0.000) 4.428 14.914 ( -3.497 3.324 0.000) 4.825 14.933 ( 3.328 -1.987 0.000) 3.876 15.002 ( -3.029 -1.891 0.000) 3.571 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 0.000 10.805 0.000) 10.805 0.975 ( 0.000 15.875 0.000) 15.875 1.016 ( 0.000 -7.034 0.000) 7.034 1.106 ( 0.000 9.480 0.000) 9.480 1.142 ( 0.000 4.887 0.000) 4.887 1.281 ( 0.000 -6.731 0.000) 6.731 1.318 ( 0.000 -5.406 0.000) 5.406 1.372 ( 0.000 -7.919 0.000) 7.919 1.458 ( 0.000 6.112 0.000) 6.112 1.493 ( 0.000 2.138 0.000) 2.138 1.565 ( 0.000 -2.614 0.000) 2.614 1.615 ( 0.000 -9.084 0.000) 9.084 1.743 ( 0.000 6.693 0.000) 6.693 1.794 ( 0.000 10.830 0.000) 10.830 1.836 ( 0.000 -1.562 0.000) 1.562 1.946 ( 0.000 -2.017 0.000) 2.017 2.002 ( 0.000 3.145 0.000) 3.145 2.036 ( 0.000 -2.270 0.000) 2.270 2.045 ( 0.000 1.248 0.000) 1.248 2.069 ( 0.000 -0.195 0.000) 0.195 2.178 ( 0.000 1.676 0.000) 1.676 2.184 ( 0.000 4.319 0.000) 4.319 2.211 ( 0.000 -0.193 0.000) 0.193 2.233 ( 0.000 0.518 0.000) 0.518 2.338 ( 0.000 0.565 0.000) 0.565 2.355 ( 0.000 -0.747 0.000) 0.747 2.418 ( 0.000 6.730 0.000) 6.730 2.470 ( 0.000 1.686 0.000) 1.686 2.551 ( 0.000 4.045 0.000) 4.045 2.618 ( 0.000 -1.444 0.000) 1.444 2.664 ( 0.000 1.437 0.000) 1.437 2.715 ( 0.000 -3.096 0.000) 3.096 2.832 ( 0.000 3.631 0.000) 3.631 2.870 ( 0.000 -0.303 0.000) 0.303 2.929 ( 0.000 4.241 0.000) 4.241 2.944 ( 0.000 4.194 0.000) 4.194 2.970 ( 0.000 2.031 0.000) 2.031 3.014 ( 0.000 5.364 0.000) 5.364 3.038 ( 0.000 2.621 0.000) 2.621 3.059 ( 0.000 -4.456 0.000) 4.456 3.191 ( 0.000 5.323 0.000) 5.323 3.276 ( 0.000 -2.901 0.000) 2.901 3.375 ( 0.000 0.418 0.000) 0.418 3.381 ( 0.000 -0.717 0.000) 0.717 3.991 ( 0.000 3.766 0.000) 3.766 4.042 ( 0.000 -0.268 0.000) 0.268 4.062 ( 0.000 3.130 0.000) 3.130 4.129 ( 0.000 -1.950 0.000) 1.950 4.991 ( 0.000 -5.723 0.000) 5.723 4.998 ( 0.000 -4.597 0.000) 4.597 5.023 ( 0.000 -3.645 0.000) 3.645 5.038 ( 0.000 -9.651 0.000) 9.651 5.091 ( 0.000 0.376 0.000) 0.376 5.096 ( 0.000 0.172 0.000) 0.172 5.132 ( 0.000 0.448 0.000) 0.448 5.163 ( 0.000 -4.549 0.000) 4.549 5.379 ( 0.000 0.246 0.000) 0.246 5.393 ( 0.000 -1.220 0.000) 1.220 5.415 ( 0.000 0.386 0.000) 0.386 5.431 ( 0.000 -1.176 0.000) 1.176 5.505 ( 0.000 0.705 0.000) 0.705 5.513 ( 0.000 -0.010 0.000) 0.010 5.548 ( 0.000 0.470 0.000) 0.470 5.554 ( 0.000 0.138 0.000) 0.138 5.637 ( 0.000 0.894 0.000) 0.894 5.641 ( 0.000 -1.113 0.000) 1.113 5.646 ( 0.000 -1.491 0.000) 1.491 5.683 ( 0.000 -3.221 0.000) 3.221 13.623 ( 0.000 -0.354 0.000) 0.354 13.626 ( 0.000 -0.647 0.000) 0.647 13.635 ( 0.000 -0.445 0.000) 0.445 13.638 ( 0.000 -0.816 0.000) 0.816 14.252 ( 0.000 1.525 0.000) 1.525 14.273 ( 0.000 0.197 0.000) 0.197 14.310 ( 0.000 0.445 0.000) 0.445 14.331 ( 0.000 -1.533 0.000) 1.533 14.335 ( 0.000 0.350 0.000) 0.350 14.382 ( 0.000 -3.597 0.000) 3.597 14.526 ( 0.000 2.715 0.000) 2.715 14.577 ( 0.000 -1.709 0.000) 1.709 14.814 ( 0.000 1.601 0.000) 1.601 14.823 ( 0.000 0.390 0.000) 0.390 15.053 ( 0.000 0.670 0.000) 0.670 15.060 ( 0.000 -0.278 0.000) 0.278 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 8.272 10.151 0.000) 13.095 1.029 ( 4.219 13.342 0.000) 13.993 1.065 ( 3.691 -0.155 0.000) 3.694 1.179 ( 5.780 1.962 0.000) 6.104 1.194 ( 4.396 3.747 0.000) 5.776 1.302 ( 2.052 -6.809 0.000) 7.111 1.325 ( 0.377 -3.335 0.000) 3.357 1.399 ( 2.063 -7.025 0.000) 7.321 1.499 ( 3.445 6.198 0.000) 7.091 1.519 ( 2.316 2.627 0.000) 3.502 1.589 ( 2.306 -2.486 0.000) 3.391 1.647 ( 2.370 -7.825 0.000) 8.176 1.732 ( -0.975 6.343 0.000) 6.418 1.780 ( -2.252 7.423 0.000) 7.757 1.824 ( -1.168 -1.598 0.000) 1.979 1.906 ( -4.067 -3.549 0.000) 5.398 1.974 ( -0.974 3.978 0.000) 4.095 1.996 ( -2.598 0.736 0.000) 2.700 2.027 ( -1.418 2.890 0.000) 3.219 2.072 ( -0.146 -0.426 0.000) 0.451 2.170 ( -1.094 3.069 0.000) 3.259 2.171 ( -0.557 2.117 0.000) 2.189 2.199 ( -0.975 -0.077 0.000) 0.978 2.203 ( -2.642 0.772 0.000) 2.753 2.355 ( 1.324 0.440 0.000) 1.395 2.371 ( 1.934 -1.029 0.000) 2.190 2.426 ( 0.660 5.967 0.000) 6.003 2.474 ( -0.060 1.591 0.000) 1.592 2.540 ( -0.876 3.998 0.000) 4.093 2.602 ( -0.789 -1.097 0.000) 1.352 2.660 ( -1.207 1.449 0.000) 1.886 2.713 ( -1.129 -3.222 0.000) 3.414 2.856 ( 1.554 3.684 0.000) 3.998 2.871 ( -4.001 6.531 0.000) 7.659 2.894 ( 2.280 0.458 0.000) 2.325 2.928 ( -0.441 3.722 0.000) 3.748 2.955 ( -0.589 -0.520 0.000) 0.786 2.999 ( -1.392 5.599 0.000) 5.769 3.001 ( -1.623 -3.018 0.000) 3.427 3.041 ( -0.120 1.086 0.000) 1.092 3.275 ( 4.665 3.899 0.000) 6.080 3.336 ( 3.033 -1.447 0.000) 3.361 3.354 ( -1.275 1.542 0.000) 2.001 3.383 ( -0.215 -1.208 0.000) 1.227 3.998 ( 0.609 4.135 0.000) 4.179 4.055 ( -0.665 3.525 0.000) 3.587 4.060 ( 1.477 -0.999 0.000) 1.783 4.128 ( -0.158 -2.172 0.000) 2.178 4.995 ( 0.414 -5.784 0.000) 5.799 5.001 ( 0.239 -4.839 0.000) 4.845 5.023 ( -0.011 -3.781 0.000) 3.781 5.032 ( -0.455 -8.781 0.000) 8.793 5.092 ( 0.211 0.461 0.000) 0.507 5.103 ( 0.560 -0.656 0.000) 0.862 5.128 ( -0.366 0.362 0.000) 0.514 5.158 ( -0.550 -4.406 0.000) 4.441 5.388 ( 0.868 0.480 0.000) 0.992 5.406 ( 1.122 -1.328 0.000) 1.738 5.427 ( 0.954 0.212 0.000) 0.977 5.441 ( 0.695 -0.981 0.000) 1.203 5.500 ( -0.317 0.695 0.000) 0.764 5.508 ( -0.405 0.043 0.000) 0.407 5.535 ( -1.014 0.710 0.000) 1.238 5.548 ( -0.641 -0.198 0.000) 0.671 5.618 ( -1.098 0.740 0.000) 1.324 5.626 ( -0.847 1.592 0.000) 1.803 5.663 ( 0.700 -3.368 0.000) 3.440 5.685 ( 0.080 -3.815 0.000) 3.816 13.627 ( 0.154 -0.338 0.000) 0.371 13.633 ( 0.475 -0.599 0.000) 0.765 13.633 ( 0.226 -0.413 0.000) 0.471 13.642 ( 0.309 -1.068 0.000) 1.112 14.216 ( -1.481 1.938 0.000) 2.439 14.267 ( -1.232 -2.544 0.000) 2.827 14.290 ( -1.550 -0.125 0.000) 1.555 14.301 ( -2.492 -1.101 0.000) 2.724 14.380 ( 3.704 1.414 0.000) 3.965 14.421 ( 2.762 -2.306 0.000) 3.598 14.523 ( -0.322 2.438 0.000) 2.459 14.568 ( -0.848 -1.480 0.000) 1.706 14.839 ( 2.220 1.761 0.000) 2.834 14.853 ( 2.492 0.128 0.000) 2.495 15.028 ( -2.171 1.053 0.000) 2.413 15.039 ( -1.917 -0.278 0.000) 1.937 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 2.563 9.283 0.000) 9.631 1.116 ( 4.657 6.532 0.000) 8.022 1.138 ( 6.370 6.981 0.000) 9.451 1.285 ( 1.359 6.262 0.000) 6.407 1.288 ( 3.077 -2.595 0.000) 4.026 1.295 ( -2.817 -5.003 0.000) 5.742 1.372 ( 4.223 -6.697 0.000) 7.918 1.430 ( -0.164 -4.426 0.000) 4.429 1.580 ( 3.515 4.682 0.000) 5.854 1.585 ( 3.479 3.397 0.000) 4.863 1.633 ( 0.131 0.390 0.000) 0.412 1.665 ( -1.910 -0.403 0.000) 1.952 1.717 ( 0.590 1.181 0.000) 1.320 1.731 ( 0.677 0.765 0.000) 1.022 1.786 ( -2.423 -2.152 0.000) 3.241 1.788 ( -5.668 -3.628 0.000) 6.730 1.965 ( -0.052 4.636 0.000) 4.637 1.988 ( -1.974 5.145 0.000) 5.510 1.999 ( 2.599 1.559 0.000) 3.031 2.055 ( -1.812 -0.523 0.000) 1.886 2.143 ( -1.089 1.794 0.000) 2.098 2.152 ( -1.190 2.016 0.000) 2.341 2.161 ( -0.163 -0.274 0.000) 0.319 2.175 ( -1.124 -0.557 0.000) 1.254 2.394 ( 2.173 2.200 0.000) 3.092 2.430 ( -0.828 4.278 0.000) 4.357 2.437 ( 3.716 -1.873 0.000) 4.161 2.471 ( 0.094 2.361 0.000) 2.363 2.522 ( -0.285 5.710 0.000) 5.717 2.581 ( -5.117 2.285 0.000) 5.604 2.606 ( 1.330 -1.922 0.000) 2.337 2.658 ( -3.235 -3.340 0.000) 4.650 2.859 ( 1.907 6.488 0.000) 6.762 2.879 ( 0.482 4.804 0.000) 4.828 2.909 ( -0.521 4.741 0.000) 4.769 2.926 ( -1.106 4.762 0.000) 4.889 2.975 ( 2.056 -1.298 0.000) 2.431 2.983 ( 1.211 -0.144 0.000) 1.220 3.000 ( 0.211 -3.160 0.000) 3.168 3.020 ( -1.805 -0.781 0.000) 1.967 3.335 ( -0.207 3.124 0.000) 3.131 3.336 ( 0.760 3.013 0.000) 3.107 3.368 ( 0.511 0.447 0.000) 0.679 3.376 ( -0.303 -0.799 0.000) 0.855 4.015 ( 0.980 4.528 0.000) 4.632 4.037 ( -0.970 4.234 0.000) 4.344 4.094 ( 1.533 -2.066 0.000) 2.573 4.119 ( -0.766 -2.408 0.000) 2.527 5.005 ( 0.369 -5.891 0.000) 5.903 5.007 ( 0.194 -5.685 0.000) 5.689 5.022 ( -0.111 -4.282 0.000) 4.284 5.023 ( -0.301 -6.457 0.000) 6.464 5.101 ( 0.655 0.111 0.000) 0.665 5.116 ( -0.667 0.143 0.000) 0.682 5.119 ( 0.915 -2.136 0.000) 2.324 5.140 ( -1.007 -3.689 0.000) 3.824 5.414 ( 1.404 0.667 0.000) 1.554 5.434 ( 1.278 -1.261 0.000) 1.795 5.438 ( -0.487 0.239 0.000) 0.542 5.449 ( -0.014 -0.654 0.000) 0.654 5.498 ( 0.142 0.516 0.000) 0.535 5.506 ( 0.670 -0.156 0.000) 0.688 5.512 ( -1.029 0.848 0.000) 1.334 5.528 ( -1.130 -0.452 0.000) 1.217 5.603 ( -0.239 2.100 0.000) 2.113 5.608 ( -0.673 2.366 0.000) 2.460 5.675 ( 0.470 -4.524 0.000) 4.548 5.683 ( -0.277 -4.555 0.000) 4.564 13.630 ( 0.104 0.110 0.000) 0.151 13.632 ( -0.040 0.133 0.000) 0.139 13.647 ( 0.404 -1.400 0.000) 1.458 13.649 ( 0.199 -1.394 0.000) 1.408 14.207 ( 0.695 1.161 0.000) 1.353 14.243 ( -2.510 -0.061 0.000) 2.510 14.248 ( -0.282 -2.523 0.000) 2.538 14.258 ( -1.196 -1.407 0.000) 1.847 14.459 ( 3.187 1.053 0.000) 3.357 14.482 ( 2.854 -0.960 0.000) 3.012 14.506 ( -1.373 1.683 0.000) 2.172 14.537 ( -2.129 -0.981 0.000) 2.344 14.899 ( 3.205 1.828 0.000) 3.690 14.917 ( 3.250 -0.150 0.000) 3.254 14.969 ( -3.176 1.604 0.000) 3.558 14.985 ( -3.007 -0.253 0.000) 3.017 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 0.000 0.000 12.899) 12.899 0.369 ( 0.000 0.000 17.119) 17.119 0.662 ( 0.000 0.000 30.144) 30.144 0.735 ( 0.000 0.000 -8.612) 8.612 0.900 ( 0.000 0.000 5.940) 5.940 0.921 ( 0.000 0.000 -7.383) 7.383 0.995 ( 0.000 0.000 10.202) 10.202 0.997 ( 0.000 0.000 2.321) 2.321 1.008 ( 0.000 0.000 7.441) 7.441 1.228 ( 0.000 0.000 -2.599) 2.599 1.284 ( 0.000 0.000 1.730) 1.730 1.451 ( 0.000 0.000 -8.587) 8.587 1.506 ( 0.000 0.000 -5.698) 5.698 1.653 ( 0.000 0.000 -6.119) 6.119 1.743 ( 0.000 0.000 -2.296) 2.296 1.772 ( 0.000 0.000 -10.443) 10.443 1.899 ( 0.000 0.000 1.110) 1.110 1.989 ( 0.000 0.000 -2.691) 2.691 2.028 ( 0.000 0.000 2.184) 2.184 2.034 ( 0.000 0.000 4.549) 4.549 2.122 ( 0.000 0.000 1.083) 1.083 2.182 ( 0.000 0.000 -2.693) 2.693 2.204 ( 0.000 0.000 2.080) 2.080 2.207 ( 0.000 0.000 1.616) 1.616 2.300 ( 0.000 0.000 -2.002) 2.002 2.321 ( 0.000 0.000 -2.718) 2.718 2.344 ( 0.000 0.000 -0.056) 0.056 2.431 ( 0.000 0.000 -4.086) 4.086 2.504 ( 0.000 0.000 0.387) 0.387 2.529 ( 0.000 0.000 1.993) 1.993 2.542 ( 0.000 0.000 -1.336) 1.336 2.596 ( 0.000 0.000 -0.805) 0.805 2.632 ( 0.000 0.000 1.546) 1.546 2.670 ( 0.000 0.000 3.716) 3.716 2.704 ( 0.000 0.000 2.527) 2.527 2.754 ( 0.000 0.000 -4.596) 4.596 2.790 ( 0.000 0.000 -1.550) 1.550 2.819 ( 0.000 0.000 -2.124) 2.124 2.931 ( 0.000 0.000 2.852) 2.852 2.994 ( 0.000 0.000 -0.490) 0.490 3.070 ( 0.000 0.000 2.277) 2.277 3.179 ( 0.000 0.000 -2.113) 2.113 3.545 ( 0.000 0.000 2.971) 2.971 3.612 ( 0.000 0.000 -0.479) 0.479 3.940 ( 0.000 0.000 2.028) 2.028 4.019 ( 0.000 0.000 -1.383) 1.383 4.077 ( 0.000 0.000 3.261) 3.261 4.256 ( 0.000 0.000 -3.420) 3.420 4.976 ( 0.000 0.000 1.456) 1.456 5.009 ( 0.000 0.000 1.164) 1.164 5.044 ( 0.000 0.000 -1.006) 1.006 5.068 ( 0.000 0.000 -1.210) 1.210 5.352 ( 0.000 0.000 0.294) 0.294 5.356 ( 0.000 0.000 -0.989) 0.989 5.360 ( 0.000 0.000 -1.291) 1.291 5.368 ( 0.000 0.000 -0.298) 0.298 5.414 ( 0.000 0.000 0.576) 0.576 5.418 ( 0.000 0.000 0.565) 0.565 5.449 ( 0.000 0.000 -0.599) 0.599 5.484 ( 0.000 0.000 -1.460) 1.460 5.523 ( 0.000 0.000 0.865) 0.865 5.533 ( 0.000 0.000 -0.412) 0.412 5.537 ( 0.000 0.000 1.926) 1.926 5.586 ( 0.000 0.000 0.535) 0.535 5.924 ( 0.000 0.000 -0.003) 0.003 5.939 ( 0.000 0.000 -0.827) 0.827 5.976 ( 0.000 0.000 0.587) 0.587 5.982 ( 0.000 0.000 0.037) 0.037 13.673 ( 0.000 0.000 0.749) 0.749 13.689 ( 0.000 0.000 0.060) 0.060 13.690 ( 0.000 0.000 0.231) 0.231 13.712 ( 0.000 0.000 -0.524) 0.524 14.229 ( 0.000 0.000 1.738) 1.738 14.246 ( 0.000 0.000 0.360) 0.360 14.269 ( 0.000 0.000 -0.562) 0.562 14.302 ( 0.000 0.000 -1.103) 1.103 14.359 ( 0.000 0.000 0.645) 0.645 14.369 ( 0.000 0.000 2.059) 2.059 14.387 ( 0.000 0.000 -0.447) 0.447 14.515 ( 0.000 0.000 -4.353) 4.353 14.708 ( 0.000 0.000 4.587) 4.587 14.893 ( 0.000 0.000 -3.265) 3.265 15.111 ( 0.000 0.000 0.573) 0.573 15.139 ( 0.000 0.000 -0.450) 0.450 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 12.213 0.000 7.573) 14.370 0.455 ( 10.166 0.000 11.211) 15.134 0.771 ( 2.956 0.000 -6.056) 6.739 0.906 ( 0.371 0.000 5.312) 5.325 0.951 ( 10.523 0.000 7.696) 13.037 0.966 ( -0.797 0.000 6.657) 6.704 0.990 ( 10.911 0.000 6.570) 12.736 1.030 ( 1.199 0.000 4.952) 5.095 1.053 ( 9.108 0.000 -1.585) 9.245 1.203 ( -7.073 0.000 2.738) 7.584 1.321 ( 6.908 0.000 -3.411) 7.704 1.444 ( -0.632 0.000 -8.335) 8.359 1.486 ( -1.734 0.000 -6.333) 6.567 1.623 ( -2.341 0.000 -4.679) 5.232 1.715 ( -1.913 0.000 -2.502) 3.149 1.768 ( 0.226 0.000 -9.561) 9.564 1.942 ( 3.519 0.000 0.622) 3.573 1.983 ( 0.482 0.000 -0.717) 0.864 2.068 ( 1.878 0.000 2.142) 2.849 2.069 ( 3.706 0.000 3.145) 4.860 2.118 ( -0.557 0.000 0.547) 0.781 2.142 ( -3.869 0.000 1.904) 4.312 2.169 ( -2.928 0.000 1.853) 3.465 2.209 ( -0.496 0.000 -0.901) 1.028 2.241 ( -4.079 0.000 -0.176) 4.083 2.317 ( 0.083 0.000 -1.801) 1.803 2.329 ( -0.929 0.000 0.780) 1.213 2.386 ( -5.994 0.000 4.895) 7.739 2.447 ( 0.923 0.000 -3.666) 3.780 2.454 ( -3.715 0.000 0.478) 3.746 2.516 ( -5.618 0.000 -1.884) 5.925 2.520 ( -1.722 0.000 -2.114) 2.727 2.669 ( -0.087 0.000 4.118) 4.119 2.688 ( 4.044 0.000 1.362) 4.267 2.708 ( -0.068 0.000 2.565) 2.566 2.771 ( 0.818 0.000 -1.719) 1.903 2.809 ( 1.440 0.000 -1.550) 2.116 2.823 ( 0.463 0.000 -2.136) 2.186 2.975 ( 1.385 0.000 0.844) 1.622 3.077 ( 2.954 0.000 -1.866) 3.495 3.087 ( 1.760 0.000 -0.141) 1.765 3.210 ( 3.030 0.000 -2.689) 4.051 3.495 ( -4.547 0.000 5.520) 7.151 3.560 ( -2.817 0.000 3.546) 4.529 3.942 ( 0.232 0.000 1.859) 1.874 4.008 ( -1.130 0.000 -1.004) 1.511 4.123 ( 2.503 0.000 -1.852) 3.114 4.254 ( -0.993 0.000 -5.036) 5.133 4.979 ( 0.251 0.000 1.402) 1.424 5.005 ( -0.343 0.000 1.118) 1.169 5.048 ( 0.305 0.000 -0.943) 0.991 5.067 ( -0.144 0.000 -1.138) 1.147 5.355 ( 0.251 0.000 0.277) 0.374 5.355 ( 0.307 0.000 -0.315) 0.440 5.369 ( 0.054 0.000 -0.225) 0.231 5.375 ( 1.089 0.000 -1.296) 1.692 5.409 ( -0.459 0.000 0.412) 0.617 5.418 ( 0.065 0.000 0.418) 0.423 5.445 ( -0.386 0.000 -0.550) 0.672 5.451 ( -1.257 0.000 -1.166) 1.715 5.509 ( -0.696 0.000 -0.282) 0.751 5.529 ( -0.256 0.000 -0.852) 0.889 5.564 ( 0.547 0.000 1.812) 1.893 5.585 ( -0.202 0.000 1.214) 1.231 5.910 ( -0.571 0.000 -0.109) 0.581 5.927 ( -0.854 0.000 -0.603) 1.045 5.993 ( 0.987 0.000 0.234) 1.014 6.004 ( 0.981 0.000 -0.046) 0.982 13.688 ( 0.064 0.000 0.203) 0.213 13.691 ( 0.109 0.000 0.208) 0.234 13.715 ( 1.277 0.000 -0.474) 1.362 13.724 ( 1.097 0.000 -0.799) 1.357 14.245 ( 1.677 0.000 1.675) 2.370 14.255 ( 0.855 0.000 0.357) 0.927 14.280 ( 0.920 0.000 -0.636) 1.118 14.331 ( 1.677 0.000 -2.313) 2.857 14.349 ( -0.915 0.000 0.706) 1.155 14.377 ( -0.918 0.000 -0.431) 1.014 14.401 ( 1.378 0.000 1.107) 1.767 14.518 ( -0.493 0.000 -3.551) 3.585 14.736 ( 2.442 0.000 2.820) 3.730 14.886 ( -0.845 0.000 -1.850) 2.034 15.017 ( -3.377 0.000 4.072) 5.290 15.133 ( -1.898 0.000 -2.117) 2.843 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 12.638 0.000 3.247) 13.048 0.720 ( 12.565 0.000 1.416) 12.645 0.836 ( 2.295 0.000 0.122) 2.298 0.895 ( -1.294 0.000 5.212) 5.370 0.926 ( -5.774 0.000 -2.048) 6.126 0.964 ( -3.323 0.000 0.049) 3.324 1.018 ( -3.263 0.000 7.238) 7.940 1.043 ( -2.658 0.000 4.854) 5.534 1.230 ( 8.178 0.000 -8.888) 12.078 1.347 ( 0.080 0.000 -11.027) 11.028 1.432 ( -0.152 0.000 -7.857) 7.859 1.447 ( -1.531 0.000 -7.277) 7.437 1.473 ( 14.628 0.000 8.178) 16.759 1.627 ( 2.437 0.000 2.320) 3.365 1.701 ( 0.517 0.000 -2.555) 2.607 1.760 ( -2.310 0.000 -4.552) 5.104 2.014 ( 2.712 0.000 0.063) 2.713 2.031 ( 3.765 0.000 -0.027) 3.765 2.056 ( -3.223 0.000 3.576) 4.814 2.072 ( -1.814 0.000 0.404) 1.859 2.086 ( -5.478 0.000 1.634) 5.716 2.096 ( -1.613 0.000 -0.376) 1.657 2.121 ( -0.327 0.000 0.034) 0.329 2.147 ( -1.447 0.000 3.428) 3.721 2.209 ( 2.596 0.000 1.268) 2.889 2.300 ( -3.952 0.000 2.315) 4.580 2.325 ( 0.884 0.000 2.028) 2.212 2.331 ( 1.598 0.000 -1.373) 2.107 2.370 ( -3.276 0.000 1.765) 3.722 2.400 ( -4.823 0.000 -1.709) 5.117 2.469 ( 0.823 0.000 -3.897) 3.983 2.487 ( -1.107 0.000 -3.215) 3.400 2.672 ( 0.504 0.000 4.011) 4.043 2.692 ( -1.185 0.000 3.228) 3.439 2.772 ( 3.191 0.000 0.836) 3.299 2.794 ( 1.106 0.000 0.027) 1.107 2.834 ( 0.692 0.000 -1.660) 1.799 2.836 ( 0.492 0.000 -1.897) 1.960 2.990 ( 1.006 0.000 -1.138) 1.520 3.047 ( -3.533 0.000 -3.719) 5.130 3.189 ( 6.298 0.000 3.727) 7.318 3.287 ( 0.920 0.000 -0.377) 0.994 3.401 ( -1.403 0.000 5.057) 5.248 3.480 ( -4.927 0.000 1.622) 5.187 3.953 ( 0.899 0.000 1.262) 1.550 3.979 ( -1.432 0.000 0.187) 1.445 4.170 ( 2.080 0.000 -3.940) 4.455 4.216 ( -2.176 0.000 -5.006) 5.458 4.986 ( 0.432 0.000 1.277) 1.348 4.996 ( -0.472 0.000 1.153) 1.246 5.055 ( 0.364 0.000 -0.930) 0.999 5.062 ( -0.283 0.000 -1.010) 1.049 5.362 ( 0.355 0.000 0.212) 0.413 5.368 ( -0.177 0.000 0.019) 0.178 5.371 ( 1.086 0.000 0.422) 1.165 5.394 ( -0.935 0.000 0.662) 1.145 5.402 ( 1.273 0.000 -1.185) 1.739 5.423 ( 0.390 0.000 -0.000) 0.390 5.427 ( -1.124 0.000 -1.581) 1.940 5.434 ( -0.575 0.000 -0.373) 0.686 5.506 ( 0.391 0.000 -0.241) 0.459 5.519 ( -0.630 0.000 -0.459) 0.780 5.568 ( 0.188 0.000 1.308) 1.322 5.577 ( -0.510 0.000 1.150) 1.258 5.904 ( 0.032 0.000 -0.114) 0.119 5.911 ( -0.564 0.000 -0.204) 0.600 6.009 ( 0.514 0.000 -0.006) 0.514 6.014 ( 0.069 0.000 -0.134) 0.151 13.691 ( 0.186 0.000 0.419) 0.459 13.693 ( 0.029 0.000 0.405) 0.406 13.729 ( 0.412 0.000 -0.008) 0.412 13.735 ( -0.044 0.000 -0.254) 0.258 14.280 ( 1.347 0.000 0.256) 1.372 14.294 ( 2.696 0.000 1.378) 3.028 14.300 ( 0.281 0.000 -0.634) 0.693 14.329 ( -0.231 0.000 0.661) 0.700 14.343 ( -1.225 0.000 -0.287) 1.258 14.350 ( -1.434 0.000 -0.287) 1.462 14.426 ( 1.999 0.000 0.256) 2.015 14.481 ( -2.625 0.000 -1.472) 3.009 14.795 ( 2.849 0.000 1.941) 3.447 14.851 ( -2.278 0.000 1.541) 2.751 15.014 ( 2.185 0.000 -1.222) 2.504 15.076 ( -3.126 0.000 -2.559) 4.040 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 0.000 7.774 12.569) 14.779 0.651 ( 0.000 8.301 19.509) 21.202 0.778 ( 0.000 14.188 5.845) 15.345 0.886 ( 0.000 9.401 3.336) 9.975 1.003 ( 0.000 4.407 2.402) 5.020 1.019 ( 0.000 19.365 -5.415) 20.108 1.124 ( 0.000 10.022 8.135) 12.908 1.148 ( 0.000 10.408 6.127) 12.078 1.151 ( 0.000 3.569 -2.857) 4.572 1.254 ( 0.000 9.944 1.370) 10.038 1.467 ( 0.000 15.309 0.052) 15.309 1.508 ( 0.000 1.320 -9.574) 9.664 1.587 ( 0.000 7.409 -5.010) 8.944 1.634 ( 0.000 1.339 -4.777) 4.961 1.660 ( 0.000 -2.924 -3.479) 4.544 1.757 ( 0.000 -0.954 -7.290) 7.352 1.931 ( 0.000 -3.978 0.728) 4.044 1.943 ( 0.000 2.923 0.307) 2.939 2.037 ( 0.000 -0.727 1.888) 2.023 2.053 ( 0.000 0.899 1.269) 1.555 2.124 ( 0.000 -3.854 0.948) 3.969 2.161 ( 0.000 4.303 -2.598) 5.027 2.171 ( 0.000 -0.738 -0.674) 1.000 2.226 ( 0.000 -0.468 -0.473) 0.665 2.255 ( 0.000 -2.293 -0.638) 2.380 2.290 ( 0.000 0.427 -0.354) 0.554 2.334 ( 0.000 -3.633 4.674) 5.920 2.373 ( 0.000 0.867 0.159) 0.882 2.510 ( 0.000 0.918 1.549) 1.800 2.579 ( 0.000 -0.271 -0.766) 0.813 2.628 ( 0.000 8.190 0.000) 8.190 2.628 ( 0.000 2.840 -0.008) 2.840 2.634 ( 0.000 0.818 1.738) 1.921 2.716 ( 0.000 3.465 1.646) 3.836 2.762 ( 0.000 0.461 -4.182) 4.207 2.807 ( 0.000 1.481 -0.640) 1.613 2.821 ( 0.000 0.577 -2.445) 2.512 2.889 ( 0.000 5.409 -5.779) 7.915 2.933 ( 0.000 0.255 2.759) 2.771 3.059 ( 0.000 5.285 -5.985) 7.985 3.081 ( 0.000 1.024 2.235) 2.458 3.185 ( 0.000 1.055 -2.797) 2.990 3.511 ( 0.000 -2.899 2.422) 3.778 3.527 ( 0.000 -5.676 2.741) 6.303 3.939 ( 0.000 0.029 1.943) 1.943 4.013 ( 0.000 -0.452 -1.194) 1.277 4.071 ( 0.000 -0.434 2.906) 2.939 4.183 ( 0.000 -3.321 0.354) 3.340 4.996 ( 0.000 1.682 1.174) 2.051 5.025 ( 0.000 1.382 1.108) 1.771 5.053 ( 0.000 0.821 -0.962) 1.265 5.082 ( 0.000 0.917 -0.978) 1.341 5.324 ( 0.000 -3.356 -0.210) 3.363 5.329 ( 0.000 -2.125 -0.660) 2.225 5.363 ( 0.000 -1.162 -0.080) 1.164 5.363 ( 0.000 -0.010 -0.272) 0.272 5.389 ( 0.000 -2.264 0.179) 2.271 5.434 ( 0.000 0.940 0.981) 1.358 5.443 ( 0.000 -2.893 -2.157) 3.608 5.476 ( 0.000 1.491 -0.710) 1.652 5.520 ( 0.000 -1.313 -0.312) 1.350 5.523 ( 0.000 -1.078 0.364) 1.138 5.527 ( 0.000 0.255 1.659) 1.678 5.563 ( 0.000 -1.443 1.135) 1.836 5.844 ( 0.000 -6.618 -0.235) 6.622 5.847 ( 0.000 -7.803 -0.699) 7.834 5.891 ( 0.000 -7.227 0.904) 7.283 5.909 ( 0.000 -6.211 -0.115) 6.212 13.664 ( 0.000 -0.782 0.739) 1.075 13.677 ( 0.000 -1.039 0.120) 1.046 13.678 ( 0.000 -1.002 0.146) 1.012 13.696 ( 0.000 -1.290 -0.373) 1.343 14.223 ( 0.000 -0.043 1.150) 1.151 14.257 ( 0.000 0.616 1.012) 1.185 14.299 ( 0.000 -0.261 -1.249) 1.276 14.360 ( 0.000 0.366 1.454) 1.499 14.362 ( 0.000 3.637 -2.967) 4.693 14.392 ( 0.000 1.471 -0.073) 1.472 14.461 ( 0.000 5.183 0.299) 5.192 14.522 ( 0.000 0.205 -2.545) 2.553 14.723 ( 0.000 1.485 1.797) 2.331 14.864 ( 0.000 -2.436 -2.891) 3.781 15.043 ( 0.000 -2.971 2.562) 3.923 15.109 ( 0.000 -2.364 -0.841) 2.509 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 8.079 6.999 9.312) 14.176 0.763 ( 7.931 13.201 10.032) 18.380 0.909 ( 4.819 0.192 3.627) 6.034 0.995 ( 2.373 4.375 -1.235) 5.128 1.021 ( 8.275 13.789 3.081) 16.374 1.047 ( 1.191 14.750 -0.647) 14.812 1.125 ( 4.234 10.908 6.501) 13.386 1.182 ( 4.597 8.366 0.933) 9.591 1.212 ( 3.230 12.290 0.340) 12.712 1.325 ( 6.013 5.360 1.945) 8.287 1.395 ( -5.458 15.017 0.626) 15.990 1.486 ( -2.141 0.060 -9.480) 9.719 1.557 ( -2.886 5.793 -6.118) 8.907 1.608 ( -0.404 3.570 -3.139) 4.771 1.677 ( 0.442 -1.919 -2.810) 3.431 1.751 ( -0.129 -0.719 -6.216) 6.259 1.942 ( 1.295 -3.524 2.069) 4.287 1.971 ( 1.871 1.396 0.285) 2.352 2.024 ( -1.238 -3.098 1.577) 3.690 2.053 ( -0.271 -1.242 -0.743) 1.473 2.124 ( -1.841 -0.046 -0.350) 1.874 2.135 ( -0.840 -1.595 1.487) 2.337 2.179 ( 1.165 3.018 1.550) 3.588 2.225 ( -0.850 2.110 0.110) 2.277 2.248 ( 0.600 -0.478 -0.903) 1.185 2.266 ( -2.915 -2.601 2.899) 4.865 2.307 ( -1.243 0.439 0.583) 1.441 2.375 ( -0.133 0.902 0.911) 1.289 2.486 ( -2.209 0.397 -1.578) 2.744 2.515 ( -3.372 1.037 -1.872) 3.994 2.536 ( -4.171 5.995 0.946) 7.364 2.605 ( -2.304 4.697 -1.537) 5.452 2.696 ( -0.629 2.197 1.266) 2.613 2.717 ( 2.411 2.588 1.810) 3.973 2.756 ( -2.902 1.715 -1.651) 3.754 2.799 ( 1.608 1.884 -1.379) 2.835 2.820 ( 1.447 0.960 -0.628) 1.847 2.861 ( 0.321 3.811 -1.784) 4.221 2.984 ( 1.811 0.860 1.147) 2.310 3.078 ( 2.115 -0.014 1.856) 2.814 3.126 ( 1.438 3.434 -4.463) 5.812 3.215 ( 2.835 0.821 -2.740) 4.027 3.463 ( -3.763 -2.693 4.889) 6.732 3.518 ( -1.528 -3.398 2.541) 4.509 3.940 ( 0.191 -0.025 1.819) 1.829 4.004 ( -1.030 -0.300 -0.920) 1.413 4.105 ( 2.216 -1.544 -1.111) 2.920 4.188 ( 0.018 -3.703 -1.582) 4.027 4.997 ( 0.184 1.618 1.143) 1.990 5.022 ( -0.335 1.392 1.018) 1.757 5.057 ( 0.275 0.781 -0.891) 1.217 5.078 ( -0.284 0.865 -0.979) 1.337 5.326 ( 0.423 -2.265 -0.078) 2.306 5.343 ( 1.028 -2.819 -0.514) 3.045 5.367 ( 0.337 -0.420 -0.247) 0.593 5.373 ( 0.761 -1.105 -0.142) 1.349 5.390 ( 0.159 -1.503 0.293) 1.539 5.431 ( -0.295 -1.190 -1.896) 2.258 5.437 ( -0.409 1.177 0.454) 1.326 5.471 ( -0.430 1.257 -0.893) 1.600 5.502 ( -1.185 -0.738 -0.380) 1.447 5.512 ( -0.695 -0.981 -0.281) 1.235 5.542 ( 0.688 -1.614 1.816) 2.525 5.565 ( -0.041 -1.516 1.305) 2.000 5.812 ( -1.273 -8.034 0.135) 8.135 5.831 ( -1.242 -8.117 -0.665) 8.238 5.917 ( 1.348 -6.435 0.427) 6.589 5.931 ( 1.149 -6.211 -0.048) 6.316 13.675 ( -0.008 -1.088 0.205) 1.107 13.677 ( -0.022 -1.180 0.234) 1.203 13.696 ( 1.794 -1.535 -0.069) 2.362 13.706 ( 0.634 -1.332 -0.171) 1.485 14.216 ( 0.419 -0.996 1.754) 2.060 14.279 ( 1.069 0.995 -0.237) 1.479 14.316 ( 1.284 0.287 -0.639) 1.463 14.354 ( -1.107 -0.305 -0.090) 1.152 14.365 ( 0.076 3.007 -0.474) 3.045 14.379 ( -0.103 1.450 -0.602) 1.574 14.467 ( 0.209 4.616 0.325) 4.632 14.515 ( -0.876 -0.202 -1.529) 1.773 14.750 ( 2.235 1.288 1.568) 3.019 14.877 ( 0.965 -0.923 -2.722) 3.032 14.987 ( -3.233 -1.591 3.314) 4.895 15.092 ( -1.869 -2.950 -1.701) 3.885 ======================= Grid point 42 (18/36) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 12.449 4.388 1.085) 13.244 0.928 ( 2.514 4.266 4.487) 6.682 0.959 ( -2.759 5.564 0.171) 6.213 0.976 ( 1.754 3.600 8.503) 9.399 1.044 ( 2.331 16.625 2.651) 16.996 1.142 ( 3.009 15.181 -2.786) 15.725 1.206 ( -4.961 15.723 -1.670) 16.572 1.224 ( -1.579 11.197 -2.120) 11.505 1.285 ( 4.005 8.637 -3.840) 10.266 1.344 ( 0.146 4.065 -6.199) 7.414 1.449 ( 0.443 0.927 -6.410) 6.492 1.486 ( -2.730 2.863 -7.407) 8.397 1.535 ( 11.867 4.789 6.162) 14.203 1.635 ( 2.038 3.230 0.831) 3.908 1.695 ( 1.394 -0.200 -1.859) 2.332 1.744 ( -1.786 -0.690 -2.733) 3.337 1.967 ( -1.370 -4.381 2.687) 5.319 1.982 ( 0.637 -2.515 1.530) 3.011 2.002 ( -0.108 -3.586 -0.147) 3.591 2.038 ( -0.262 -1.894 0.233) 1.926 2.095 ( -1.325 -0.556 0.789) 1.639 2.121 ( -4.508 1.238 2.576) 5.338 2.138 ( 1.748 1.020 -0.043) 2.024 2.202 ( -2.735 3.214 2.334) 4.823 2.244 ( 1.880 3.660 1.144) 4.271 2.272 ( 0.575 -0.009 0.870) 1.043 2.310 ( 1.905 -0.629 -0.450) 2.056 2.378 ( 0.947 2.941 1.964) 3.661 2.391 ( -4.777 1.172 -1.263) 5.078 2.444 ( -4.215 5.595 0.663) 7.036 2.515 ( 1.476 2.966 -3.142) 4.566 2.553 ( -2.007 4.775 -3.532) 6.269 2.676 ( -0.307 0.705 2.506) 2.622 2.698 ( -2.205 0.769 2.641) 3.525 2.774 ( 1.681 -0.018 -0.485) 1.750 2.802 ( -0.796 0.505 -0.800) 1.237 2.882 ( 3.696 4.315 -1.033) 5.775 2.899 ( 2.121 4.267 -0.932) 4.855 3.002 ( 0.647 0.860 -0.189) 1.093 3.064 ( -3.974 1.205 -3.104) 5.185 3.192 ( 5.791 0.814 3.287) 6.708 3.291 ( 0.768 0.514 -0.536) 1.068 3.377 ( -1.299 -1.955 4.488) 5.064 3.454 ( -4.396 -2.160 1.088) 5.018 3.951 ( 0.874 -0.091 1.223) 1.506 3.976 ( -1.394 -0.164 0.178) 1.415 4.145 ( 1.614 -2.015 -3.370) 4.245 4.175 ( -1.140 -2.883 -3.472) 4.655 5.003 ( 0.374 1.502 1.059) 1.875 5.013 ( -0.461 1.428 0.986) 1.796 5.064 ( 0.356 0.730 -0.897) 1.210 5.071 ( -0.336 0.756 -0.962) 1.269 5.343 ( 1.071 -1.683 -0.038) 1.996 5.361 ( -0.144 -0.801 -0.798) 1.140 5.369 ( 0.557 -3.302 0.577) 3.398 5.384 ( -0.195 -1.505 -0.212) 1.532 5.403 ( 1.080 0.060 0.341) 1.134 5.422 ( -0.312 -0.113 0.046) 0.335 5.433 ( 0.013 1.087 -1.077) 1.530 5.451 ( -1.262 1.466 -0.866) 2.120 5.490 ( 0.042 -0.976 -0.461) 1.080 5.497 ( -0.573 -1.176 -0.435) 1.378 5.551 ( 0.293 -1.594 1.447) 2.173 5.559 ( -0.433 -1.578 1.311) 2.097 5.800 ( 0.025 -8.848 -0.017) 8.848 5.809 ( -0.773 -8.720 -0.291) 8.759 5.938 ( 0.610 -6.077 0.081) 6.108 5.944 ( 0.111 -6.042 -0.079) 6.044 13.676 ( 0.083 -1.246 0.455) 1.329 13.677 ( -0.010 -1.315 0.452) 1.390 13.716 ( 0.394 -1.204 -0.064) 1.269 13.719 ( 0.285 -1.405 -0.183) 1.446 14.247 ( 2.264 -1.876 1.447) 3.277 14.300 ( 0.150 0.340 -0.112) 0.388 14.304 ( -1.816 -1.410 0.153) 2.304 14.323 ( -0.813 0.402 -0.069) 0.910 14.384 ( 1.454 3.062 -0.122) 3.392 14.395 ( 0.685 2.488 -0.784) 2.697 14.464 ( -0.057 3.318 0.329) 3.334 14.484 ( -1.678 0.703 -0.352) 1.853 14.807 ( 2.913 1.255 1.652) 3.577 14.866 ( -2.306 1.577 1.074) 2.993 14.975 ( 2.176 -3.110 -1.320) 4.018 15.037 ( -3.056 -3.027 -2.339) 4.896 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 14.092 5.828) 15.249 0.790 ( 0.000 6.653 16.323) 17.627 0.887 ( 0.000 5.661 -1.834) 5.951 1.064 ( 0.000 5.734 2.511) 6.260 1.103 ( 0.000 -2.433 -1.845) 3.053 1.306 ( 0.000 10.179 7.750) 12.794 1.331 ( 0.000 6.663 2.776) 7.218 1.356 ( 0.000 3.453 -0.242) 3.462 1.417 ( 0.000 3.269 -7.748) 8.410 1.427 ( 0.000 19.289 -0.840) 19.307 1.501 ( 0.000 1.425 -1.913) 2.386 1.602 ( 0.000 -4.284 -0.797) 4.358 1.674 ( 0.000 0.953 -3.765) 3.883 1.732 ( 0.000 -1.553 -3.174) 3.534 1.778 ( 0.000 9.629 0.382) 9.637 1.819 ( 0.000 9.388 -1.773) 9.554 1.898 ( 0.000 2.785 -0.684) 2.868 1.962 ( 0.000 1.538 -2.708) 3.114 2.014 ( 0.000 -0.304 0.326) 0.446 2.049 ( 0.000 -1.044 -2.424) 2.639 2.142 ( 0.000 2.939 -0.837) 3.056 2.171 ( 0.000 -1.439 -1.471) 2.058 2.215 ( 0.000 6.037 1.965) 6.348 2.250 ( 0.000 2.138 2.834) 3.550 2.274 ( 0.000 -1.200 4.466) 4.625 2.287 ( 0.000 4.935 -1.556) 5.174 2.361 ( 0.000 3.466 -1.099) 3.636 2.369 ( 0.000 -0.918 -0.541) 1.065 2.527 ( 0.000 2.017 1.955) 2.809 2.591 ( 0.000 2.361 -0.995) 2.562 2.658 ( 0.000 1.304 1.665) 2.115 2.725 ( 0.000 5.636 0.770) 5.688 2.757 ( 0.000 -0.249 -2.261) 2.275 2.790 ( 0.000 4.505 -1.643) 4.795 2.805 ( 0.000 4.980 -0.151) 4.982 2.849 ( 0.000 2.764 -1.937) 3.375 2.866 ( 0.000 3.953 0.079) 3.954 2.949 ( 0.000 2.162 -2.492) 3.300 2.953 ( 0.000 2.067 2.477) 3.226 3.104 ( 0.000 -0.654 -2.776) 2.853 3.120 ( 0.000 3.084 2.049) 3.703 3.233 ( 0.000 2.369 -5.152) 5.670 3.431 ( 0.000 -2.990 2.875) 4.148 3.444 ( 0.000 -2.837 1.780) 3.350 3.950 ( 0.000 1.316 1.595) 2.068 4.009 ( 0.000 0.410 -0.903) 0.992 4.068 ( 0.000 0.305 2.423) 2.442 4.146 ( 0.000 -0.682 -0.186) 0.707 5.034 ( 0.000 1.504 0.529) 1.594 5.057 ( 0.000 1.291 0.814) 1.526 5.073 ( 0.000 0.760 -0.901) 1.179 5.099 ( 0.000 0.386 -0.776) 0.867 5.193 ( 0.000 -8.949 0.692) 8.975 5.211 ( 0.000 -9.479 0.022) 9.479 5.277 ( 0.000 -8.326 0.501) 8.341 5.312 ( 0.000 -5.973 -0.869) 6.036 5.357 ( 0.000 -0.895 -1.549) 1.789 5.383 ( 0.000 -2.301 -3.294) 4.018 5.423 ( 0.000 -2.039 0.725) 2.164 5.462 ( 0.000 -3.148 -0.805) 3.249 5.499 ( 0.000 0.910 0.341) 0.972 5.507 ( 0.000 0.600 -0.073) 0.604 5.544 ( 0.000 1.006 0.938) 1.376 5.558 ( 0.000 0.629 1.076) 1.247 5.686 ( 0.000 -5.336 0.430) 5.353 5.709 ( 0.000 -4.722 -0.175) 4.725 5.734 ( 0.000 -6.023 1.564) 6.223 5.773 ( 0.000 -5.588 -0.298) 5.596 13.643 ( 0.000 -1.080 0.517) 1.198 13.650 ( 0.000 -1.379 0.166) 1.389 13.654 ( 0.000 -1.127 0.084) 1.130 13.664 ( 0.000 -1.560 -0.194) 1.572 14.227 ( 0.000 0.489 0.465) 0.675 14.262 ( 0.000 -0.086 0.074) 0.114 14.299 ( 0.000 0.528 0.103) 0.538 14.368 ( 0.000 -0.078 1.617) 1.619 14.387 ( 0.000 -1.328 0.447) 1.401 14.405 ( 0.000 0.200 -2.679) 2.686 14.513 ( 0.000 -0.405 1.880) 1.923 14.561 ( 0.000 2.990 -0.271) 3.002 14.768 ( 0.000 2.622 0.291) 2.639 14.817 ( 0.000 -1.189 -1.557) 1.959 15.025 ( 0.000 0.582 0.010) 0.582 15.064 ( 0.000 -1.496 -1.120) 1.869 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 4.890 12.677 5.664) 14.720 0.927 ( 8.373 6.005 11.775) 15.647 0.950 ( 4.654 4.540 -0.652) 6.534 1.082 ( 1.287 5.244 -0.407) 5.415 1.160 ( 4.472 0.141 -4.349) 6.240 1.297 ( 0.054 4.822 2.946) 5.650 1.343 ( 0.961 5.506 -0.161) 5.591 1.400 ( 2.225 2.664 2.792) 4.454 1.430 ( 1.281 6.306 -6.401) 9.076 1.477 ( 3.540 12.263 -3.846) 13.330 1.516 ( 2.441 4.661 0.789) 5.320 1.615 ( 0.685 -0.347 0.123) 0.778 1.678 ( 0.808 2.616 -1.682) 3.214 1.719 ( -2.044 5.600 -0.110) 5.962 1.759 ( -0.858 5.956 -2.412) 6.482 1.798 ( -1.374 8.654 -1.805) 8.947 1.894 ( 0.370 1.318 1.692) 2.176 1.971 ( -1.150 -0.410 -0.356) 1.272 1.980 ( -0.892 1.694 -0.843) 2.092 2.019 ( -2.714 -3.019 -2.661) 4.853 2.130 ( -0.325 1.939 0.257) 1.983 2.142 ( -1.925 0.932 0.019) 2.139 2.223 ( -2.952 0.385 3.479) 4.579 2.251 ( 0.687 1.636 2.751) 3.274 2.266 ( 1.671 4.209 1.936) 4.925 2.317 ( 2.140 3.989 -1.185) 4.679 2.349 ( -0.787 2.323 -2.478) 3.486 2.381 ( 0.610 0.257 -0.488) 0.822 2.508 ( -2.026 2.823 0.902) 3.590 2.558 ( -1.316 3.228 -1.692) 3.875 2.643 ( -1.454 3.218 2.038) 4.077 2.727 ( -0.226 5.846 -0.326) 5.860 2.747 ( -1.900 2.139 -1.107) 3.068 2.772 ( -3.161 2.045 -0.415) 3.788 2.814 ( -0.643 6.023 -0.722) 6.100 2.839 ( 0.684 2.262 -0.769) 2.485 2.856 ( 2.532 2.360 -0.166) 3.466 2.922 ( 0.309 2.139 -1.065) 2.409 3.011 ( 1.951 1.688 1.449) 2.959 3.077 ( -0.020 -0.272 1.875) 1.895 3.189 ( 3.606 2.587 -2.029) 4.880 3.259 ( 1.516 2.861 -3.882) 5.055 3.406 ( -2.094 -2.095 3.184) 4.349 3.445 ( -0.649 -3.036 1.434) 3.420 3.951 ( 0.143 1.345 1.477) 2.003 4.004 ( -0.710 0.580 -0.802) 1.218 4.079 ( 1.065 -0.483 0.708) 1.367 4.143 ( -0.305 -0.880 -0.892) 1.290 5.035 ( 0.095 1.483 0.554) 1.586 5.054 ( -0.269 1.362 0.729) 1.568 5.074 ( 0.152 0.621 -0.857) 1.069 5.095 ( -0.298 0.484 -0.830) 1.006 5.202 ( 0.746 -9.333 0.509) 9.377 5.218 ( 0.514 -9.412 -0.151) 9.427 5.278 ( 0.109 -8.915 0.446) 8.927 5.309 ( -0.398 -6.341 -0.794) 6.403 5.368 ( 1.121 -0.660 -1.018) 1.652 5.393 ( 0.931 -1.604 -2.863) 3.411 5.437 ( 1.206 -1.750 0.331) 2.151 5.467 ( 0.379 -1.729 -0.604) 1.870 5.492 ( -0.504 1.133 0.492) 1.334 5.510 ( 0.227 -0.108 -0.004) 0.251 5.529 ( -1.319 0.686 0.755) 1.667 5.546 ( -0.988 0.262 0.899) 1.361 5.658 ( -1.995 -4.451 0.458) 4.900 5.665 ( -1.997 -5.156 0.221) 5.534 5.772 ( 1.648 -6.152 0.701) 6.407 5.790 ( 1.005 -6.103 -0.044) 6.185 13.649 ( -0.030 -1.288 0.244) 1.311 13.649 ( -0.059 -1.214 0.153) 1.225 13.663 ( 1.167 -1.501 0.275) 1.921 13.672 ( 0.567 -1.663 -0.119) 1.761 14.208 ( -0.523 0.184 1.539) 1.636 14.275 ( 0.345 -0.897 -1.221) 1.553 14.319 ( -0.052 -0.410 0.130) 0.434 14.344 ( -1.834 -0.952 0.978) 2.286 14.378 ( 0.955 -0.045 0.719) 1.197 14.422 ( 1.192 1.134 -1.907) 2.519 14.511 ( -0.192 0.002 1.642) 1.654 14.554 ( -0.742 2.503 -0.346) 2.634 14.792 ( 2.135 2.612 0.569) 3.421 14.848 ( 2.610 -0.999 -1.616) 3.228 14.990 ( -2.855 1.444 0.374) 3.221 15.041 ( -2.044 -1.495 -1.340) 2.865 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 9.507 8.970 -0.251) 13.073 1.013 ( -0.522 5.186 0.845) 5.280 1.041 ( 2.503 4.129 4.637) 6.695 1.091 ( -1.972 6.877 1.146) 7.246 1.241 ( 3.829 1.292 -6.449) 7.611 1.312 ( -1.279 1.582 -3.637) 4.167 1.384 ( 3.959 2.950 -1.624) 5.197 1.428 ( 0.992 5.246 -1.331) 5.503 1.460 ( 0.447 -0.459 -5.758) 5.793 1.480 ( -1.707 8.285 0.291) 8.464 1.602 ( 1.068 6.336 1.394) 6.575 1.608 ( -0.624 9.800 -1.945) 10.011 1.699 ( 1.814 2.528 1.776) 3.583 1.708 ( 1.841 7.903 0.580) 8.135 1.755 ( 0.266 2.428 -0.951) 2.621 1.777 ( -1.462 6.567 -0.437) 6.742 1.895 ( -0.899 -1.238 1.348) 2.039 1.936 ( -3.030 -1.366 0.818) 3.423 1.960 ( 3.199 0.992 1.504) 3.672 2.010 ( 0.370 0.466 -0.538) 0.803 2.108 ( -1.048 1.993 0.589) 2.327 2.127 ( -1.982 0.705 0.912) 2.293 2.170 ( 1.182 1.645 1.486) 2.512 2.231 ( -2.779 0.002 1.871) 3.350 2.301 ( 0.784 3.196 0.589) 3.343 2.322 ( -1.101 3.659 -0.797) 3.904 2.368 ( 3.185 4.535 0.940) 5.621 2.431 ( 3.082 1.232 -1.820) 3.786 2.453 ( -2.014 4.618 2.427) 5.592 2.542 ( -3.775 2.857 -1.583) 4.992 2.594 ( 0.874 2.825 0.272) 2.970 2.661 ( -3.980 3.116 -1.717) 5.338 2.738 ( 0.136 7.130 0.834) 7.180 2.752 ( 0.045 5.715 0.857) 5.779 2.792 ( -0.231 2.738 -0.027) 2.748 2.821 ( -1.468 1.923 -0.363) 2.446 2.962 ( 3.849 1.350 -0.768) 4.151 2.965 ( 4.480 2.719 -0.773) 5.297 3.020 ( -0.893 0.867 1.129) 1.680 3.069 ( -2.320 -0.903 -0.050) 2.490 3.244 ( 2.861 3.702 0.409) 4.696 3.315 ( 1.621 1.737 -1.614) 2.872 3.341 ( -1.939 -0.854 3.262) 3.889 3.406 ( -3.036 -1.998 0.328) 3.649 3.960 ( 0.758 1.284 0.917) 1.750 3.981 ( -1.184 0.997 0.037) 1.549 4.107 ( 1.337 -1.176 -1.652) 2.429 4.131 ( -0.868 -1.138 -1.909) 2.386 5.039 ( 0.291 1.467 0.587) 1.607 5.046 ( -0.387 1.447 0.630) 1.624 5.079 ( 0.329 0.511 -0.863) 1.055 5.087 ( -0.399 0.535 -0.882) 1.106 5.219 ( 0.715 -10.153 0.203) 10.180 5.226 ( 0.114 -9.989 -0.100) 9.990 5.282 ( 0.339 -8.290 -0.251) 8.301 5.295 ( -0.790 -7.077 -0.762) 7.162 5.401 ( 1.766 0.028 -0.051) 1.767 5.417 ( 0.802 -0.245 -1.162) 1.433 5.460 ( 0.503 0.016 -0.093) 0.512 5.472 ( 0.075 -0.916 -0.142) 0.930 5.480 ( -0.363 0.804 -0.371) 0.957 5.496 ( -1.428 -0.130 0.159) 1.442 5.515 ( 0.243 -0.799 0.453) 0.950 5.525 ( -0.800 -0.478 0.696) 1.163 5.628 ( -0.583 -4.484 0.436) 4.543 5.633 ( -0.933 -4.934 0.233) 5.026 5.796 ( 0.654 -6.434 0.295) 6.474 5.802 ( 0.115 -6.455 0.082) 6.456 13.648 ( 0.015 -1.215 0.453) 1.297 13.649 ( -0.042 -1.129 0.467) 1.223 13.682 ( 0.467 -1.875 -0.140) 1.938 13.684 ( 0.335 -1.788 -0.123) 1.824 14.220 ( 1.631 -0.662 1.633) 2.402 14.271 ( -2.944 -1.275 1.002) 3.361 14.285 ( 0.768 -1.626 -0.740) 1.945 14.309 ( -1.441 -1.768 0.120) 2.284 14.431 ( 2.346 1.542 -0.304) 2.824 14.446 ( 0.715 1.860 -1.001) 2.230 14.507 ( 0.071 0.744 0.971) 1.226 14.528 ( -1.540 1.722 -0.082) 2.311 14.850 ( 3.130 2.631 0.740) 4.156 14.910 ( 1.526 0.834 -1.191) 2.107 14.924 ( -1.589 0.442 0.213) 1.663 14.984 ( -3.105 -1.362 -1.598) 3.748 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.000 4.377 4.411) 6.214 0.944 ( 0.000 5.232 -1.566) 5.461 1.058 ( 0.000 9.007 0.548) 9.024 1.083 ( 0.000 4.492 4.848) 6.609 1.215 ( 0.000 7.639 3.022) 8.215 1.263 ( 0.000 -5.969 -1.958) 6.282 1.343 ( 0.000 -7.248 2.490) 7.663 1.415 ( 0.000 -7.940 2.786) 8.415 1.441 ( 0.000 4.591 -0.770) 4.655 1.504 ( 0.000 1.266 -3.654) 3.867 1.527 ( 0.000 0.792 1.801) 1.967 1.587 ( 0.000 -6.770 -2.958) 7.388 1.743 ( 0.000 10.262 -2.754) 10.625 1.774 ( 0.000 5.300 1.457) 5.497 1.851 ( 0.000 -1.037 1.320) 1.679 1.907 ( 0.000 -4.849 -3.178) 5.798 1.967 ( 0.000 1.715 -2.195) 2.786 1.969 ( 0.000 1.391 -3.087) 3.386 2.055 ( 0.000 2.816 -0.224) 2.824 2.071 ( 0.000 1.633 -1.297) 2.086 2.185 ( 0.000 2.400 1.109) 2.644 2.207 ( 0.000 3.061 1.139) 3.266 2.245 ( 0.000 -1.470 3.390) 3.695 2.265 ( 0.000 -0.976 2.110) 2.325 2.339 ( 0.000 1.309 0.108) 1.314 2.354 ( 0.000 0.090 -0.207) 0.226 2.380 ( 0.000 4.869 -3.186) 5.819 2.412 ( 0.000 1.160 -3.729) 3.905 2.605 ( 0.000 3.273 3.177) 4.562 2.632 ( 0.000 0.322 1.139) 1.183 2.685 ( 0.000 1.799 2.068) 2.741 2.734 ( 0.000 -1.982 1.325) 2.383 2.820 ( 0.000 2.595 -1.130) 2.830 2.838 ( 0.000 0.616 -2.533) 2.607 2.913 ( 0.000 4.172 -1.311) 4.373 2.934 ( 0.000 2.825 -2.496) 3.769 2.951 ( 0.000 4.264 0.145) 4.266 2.994 ( 0.000 1.183 -2.166) 2.468 3.004 ( 0.000 2.330 -0.212) 2.340 3.061 ( 0.000 -3.056 -1.349) 3.340 3.216 ( 0.000 4.758 1.756) 5.072 3.262 ( 0.000 0.272 -0.876) 0.917 3.403 ( 0.000 -0.132 1.971) 1.976 3.407 ( 0.000 -0.680 1.766) 1.892 4.004 ( 0.000 3.549 1.074) 3.708 4.039 ( 0.000 1.700 -0.299) 1.726 4.081 ( 0.000 0.873 1.478) 1.717 4.128 ( 0.000 -1.850 -0.287) 1.872 4.985 ( 0.000 -5.633 -0.243) 5.638 4.991 ( 0.000 -5.442 -0.428) 5.459 5.036 ( 0.000 -4.074 0.916) 4.176 5.046 ( 0.000 -8.088 0.518) 8.104 5.088 ( 0.000 0.201 -0.198) 0.282 5.091 ( 0.000 0.189 -0.367) 0.413 5.129 ( 0.000 -0.409 -0.135) 0.430 5.152 ( 0.000 -4.317 -0.947) 4.420 5.346 ( 0.000 -0.124 -2.334) 2.338 5.352 ( 0.000 -0.790 -2.688) 2.801 5.403 ( 0.000 0.060 -0.709) 0.712 5.417 ( 0.000 -1.266 -1.137) 1.702 5.518 ( 0.000 0.808 0.903) 1.212 5.524 ( 0.000 0.429 0.759) 0.871 5.560 ( 0.000 0.481 0.737) 0.880 5.566 ( 0.000 -0.016 0.719) 0.719 5.641 ( 0.000 0.030 0.658) 0.659 5.652 ( 0.000 -1.215 0.402) 1.280 5.663 ( 0.000 -0.932 1.410) 1.690 5.687 ( 0.000 -2.695 0.241) 2.706 13.625 ( 0.000 -0.498 0.149) 0.520 13.627 ( 0.000 -0.696 0.075) 0.700 13.636 ( 0.000 -0.434 0.138) 0.456 13.639 ( 0.000 -0.713 0.043) 0.715 14.242 ( 0.000 0.817 -0.377) 0.900 14.256 ( 0.000 -0.451 -0.850) 0.962 14.324 ( 0.000 1.778 0.493) 1.845 14.358 ( 0.000 -1.120 0.394) 1.187 14.358 ( 0.000 -0.482 2.041) 2.097 14.375 ( 0.000 -2.233 0.686) 2.336 14.527 ( 0.000 1.565 0.168) 1.574 14.566 ( 0.000 -1.687 -1.014) 1.968 14.818 ( 0.000 1.577 0.290) 1.604 14.823 ( 0.000 0.863 -0.019) 0.863 15.041 ( 0.000 0.599 -0.867) 1.054 15.048 ( 0.000 -0.258 -0.994) 1.027 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 4.803 8.803 3.401) 10.589 1.038 ( 6.047 4.623 -0.403) 7.622 1.063 ( 3.033 3.273 -0.015) 4.462 1.160 ( 4.583 3.497 1.673) 6.003 1.200 ( -0.576 1.293 -1.315) 1.932 1.288 ( 1.933 0.406 -0.138) 1.980 1.346 ( -0.146 -5.882 -0.223) 5.888 1.398 ( -0.736 -2.194 -1.441) 2.726 1.502 ( 4.158 0.796 1.457) 4.477 1.542 ( 2.460 2.531 1.002) 3.669 1.562 ( 3.379 -0.882 -1.590) 3.837 1.602 ( 1.655 -4.905 -3.105) 6.036 1.757 ( 0.306 6.239 1.194) 6.359 1.771 ( -0.278 4.903 0.920) 4.997 1.836 ( -1.437 -0.824 0.926) 1.898 1.883 ( -2.194 -3.694 -1.040) 4.420 1.962 ( -0.024 2.237 -1.466) 2.675 1.971 ( -0.481 0.832 -1.841) 2.076 2.022 ( -2.043 3.224 -0.694) 3.880 2.042 ( -1.536 1.470 -2.317) 3.145 2.178 ( -0.654 2.541 0.976) 2.799 2.188 ( -1.325 3.101 1.214) 3.584 2.235 ( -1.469 -0.378 2.955) 3.321 2.246 ( -1.299 -1.073 3.102) 3.530 2.351 ( 0.940 0.907 -0.385) 1.361 2.361 ( 1.345 -0.456 -1.026) 1.752 2.397 ( 1.591 3.988 -2.534) 4.986 2.411 ( -0.073 1.823 -3.561) 4.001 2.590 ( -1.312 2.823 2.354) 3.903 2.608 ( -1.194 0.676 0.601) 1.497 2.685 ( -1.930 1.791 2.265) 3.473 2.731 ( -2.211 -2.094 1.110) 3.241 2.825 ( 0.835 3.839 -1.690) 4.276 2.865 ( 2.596 0.345 -2.823) 3.850 2.884 ( -0.171 4.998 0.343) 5.012 2.919 ( -0.370 2.804 -1.257) 3.095 2.939 ( -0.235 3.444 -0.562) 3.497 2.960 ( -0.816 0.499 0.369) 1.025 3.044 ( 0.863 1.080 0.513) 1.474 3.060 ( -0.439 -1.013 1.137) 1.585 3.264 ( 3.321 3.968 -0.450) 5.194 3.302 ( 2.348 0.682 -2.026) 3.175 3.388 ( -0.986 0.316 2.031) 2.280 3.403 ( -0.561 -0.992 1.373) 1.784 4.007 ( 0.340 3.798 0.844) 3.906 4.041 ( 0.044 2.571 -0.644) 2.651 4.078 ( -0.022 0.006 1.087) 1.087 4.123 ( -0.464 -1.940 -0.603) 2.084 4.991 ( 0.453 -5.723 -0.261) 5.747 4.995 ( 0.344 -5.566 -0.388) 5.590 5.032 ( -0.330 -4.406 0.619) 4.461 5.037 ( -0.663 -7.328 0.318) 7.365 5.091 ( 0.187 0.283 -0.085) 0.350 5.098 ( 0.540 -0.611 -0.407) 0.911 5.123 ( -0.488 -0.367 -0.274) 0.669 5.146 ( -0.537 -4.154 -0.969) 4.300 5.363 ( 1.568 0.139 -1.645) 2.277 5.372 ( 1.717 -0.690 -2.107) 2.804 5.417 ( 1.193 0.034 -0.632) 1.350 5.433 ( 1.220 -1.292 -0.977) 2.028 5.511 ( -0.676 0.768 0.760) 1.274 5.519 ( -0.515 0.222 0.712) 0.906 5.542 ( -1.509 0.607 0.474) 1.694 5.553 ( -1.156 -0.190 0.334) 1.218 5.629 ( -0.833 0.805 0.849) 1.436 5.635 ( -0.866 1.083 0.664) 1.537 5.676 ( 0.541 -3.051 0.957) 3.243 5.690 ( 0.118 -3.457 0.294) 3.471 13.629 ( 0.177 -0.462 0.098) 0.505 13.631 ( 0.392 -0.558 -0.005) 0.682 13.639 ( 0.309 -0.552 0.302) 0.701 13.643 ( 0.350 -0.906 0.068) 0.973 14.224 ( -0.888 1.251 0.723) 1.696 14.253 ( -0.425 -1.236 -0.599) 1.438 14.306 ( -2.072 -0.437 0.457) 2.166 14.314 ( -2.356 -1.252 0.796) 2.784 14.390 ( 2.850 1.085 0.993) 3.207 14.418 ( 2.484 -1.223 -0.072) 2.770 14.524 ( -0.343 1.307 0.112) 1.355 14.558 ( -0.824 -1.461 -0.971) 1.938 14.842 ( 2.156 1.654 0.265) 2.730 14.851 ( 2.379 0.593 -0.141) 2.456 15.019 ( -1.965 0.911 -0.686) 2.271 15.027 ( -1.832 -0.161 -0.925) 2.058 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 5.296 8.897 -1.480) 10.459 1.124 ( 1.718 4.507 -0.281) 4.831 1.139 ( 3.042 3.984 -0.573) 5.045 1.214 ( -0.388 -0.986 -4.269) 4.398 1.244 ( 3.079 3.035 -1.366) 4.534 1.303 ( -1.387 -0.224 -1.077) 1.770 1.334 ( 0.538 -5.539 -3.357) 6.499 1.372 ( -1.791 -2.939 -3.859) 5.171 1.577 ( 2.815 4.288 0.126) 5.131 1.604 ( 1.750 2.652 0.189) 3.184 1.639 ( 3.390 -0.120 1.096) 3.565 1.655 ( 2.652 -2.356 -1.130) 3.723 1.738 ( -1.330 3.322 2.587) 4.416 1.762 ( -0.192 -0.138 2.195) 2.208 1.785 ( -3.209 -0.480 0.750) 3.331 1.812 ( -3.627 -2.595 1.106) 4.595 1.958 ( 0.582 3.968 -0.484) 4.039 1.982 ( -0.259 2.514 -0.618) 2.602 1.999 ( 1.015 1.762 -0.685) 2.146 2.030 ( -0.595 -0.277 -2.310) 2.402 2.163 ( -0.432 2.877 1.483) 3.266 2.169 ( -0.567 2.504 1.996) 3.252 2.201 ( -0.446 0.600 3.070) 3.159 2.219 ( -1.371 -1.372 3.113) 3.668 2.377 ( 1.507 2.693 -1.099) 3.276 2.401 ( -0.329 3.494 -2.408) 4.256 2.422 ( 2.962 -1.040 -1.217) 3.367 2.442 ( 1.957 1.175 -1.683) 2.836 2.556 ( -1.301 3.603 1.899) 4.275 2.594 ( -3.156 2.357 0.342) 3.954 2.606 ( -0.463 -0.540 1.034) 1.255 2.657 ( -3.645 -2.137 -0.345) 4.239 2.867 ( 2.129 5.664 0.589) 6.079 2.882 ( 0.305 5.247 0.146) 5.258 2.908 ( 0.094 4.371 -0.012) 4.372 2.925 ( -0.695 4.323 -0.489) 4.406 2.963 ( 3.600 -0.602 0.226) 3.657 2.989 ( 2.492 -0.792 0.170) 2.620 3.027 ( -2.082 -0.571 1.334) 2.537 3.038 ( -1.755 -1.634 1.370) 2.761 3.320 ( 1.841 3.042 -0.699) 3.623 3.342 ( 1.666 0.987 -0.817) 2.102 3.361 ( -1.561 1.501 0.474) 2.217 3.382 ( -1.467 -0.508 0.194) 1.564 4.018 ( 0.654 4.125 0.291) 4.187 4.033 ( -0.688 3.949 -0.289) 4.019 4.089 ( 0.916 -1.465 -0.343) 1.762 4.109 ( -0.857 -1.914 -0.916) 2.288 5.001 ( 0.478 -5.846 -0.232) 5.870 5.004 ( 0.378 -5.992 -0.222) 6.008 5.022 ( -0.441 -5.829 0.031) 5.846 5.025 ( -0.491 -5.486 0.088) 5.509 5.097 ( 0.386 0.348 -0.342) 0.622 5.105 ( -0.231 0.064 -0.777) 0.813 5.118 ( 0.390 -2.123 -0.115) 2.162 5.132 ( -0.742 -3.452 -0.686) 3.597 5.406 ( 2.216 0.442 -0.437) 2.302 5.416 ( 1.978 -0.155 -0.829) 2.150 5.441 ( 0.493 -0.419 -0.184) 0.673 5.451 ( -0.195 -0.970 -0.161) 1.002 5.496 ( -0.252 0.667 -0.128) 0.724 5.502 ( -0.874 0.286 0.221) 0.945 5.511 ( -0.853 0.308 -0.364) 0.977 5.524 ( -1.409 -0.492 -0.357) 1.535 5.617 ( -0.216 1.959 1.016) 2.218 5.620 ( -0.463 2.100 0.861) 2.316 5.684 ( 0.270 -4.194 0.661) 4.255 5.689 ( -0.173 -4.263 0.414) 4.286 13.633 ( 0.213 -0.080 0.245) 0.335 13.636 ( 0.040 -0.046 0.269) 0.275 13.647 ( 0.332 -1.233 0.012) 1.277 13.650 ( 0.121 -1.238 0.034) 1.244 14.221 ( 0.743 0.767 1.176) 1.588 14.248 ( 0.210 -1.629 0.225) 1.658 14.255 ( -2.234 -0.194 0.826) 2.390 14.269 ( -1.630 -1.513 0.641) 2.315 14.456 ( 2.792 1.035 -0.168) 2.983 14.470 ( 2.169 0.198 -0.781) 2.314 14.509 ( -0.971 0.177 0.093) 0.991 14.529 ( -1.903 -1.135 -0.739) 2.336 14.900 ( 3.016 1.642 0.069) 3.435 14.912 ( 3.069 0.278 -0.407) 3.108 14.965 ( -2.912 1.387 -0.288) 3.238 14.976 ( -2.833 0.042 -0.699) 2.918 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.000 0.000 -11.419) 11.419 0.525 ( 0.000 0.000 11.419) 11.419 0.694 ( 0.000 0.000 -13.719) 13.719 0.694 ( 0.000 0.000 13.719) 13.719 1.002 ( 0.000 0.000 -2.479) 2.479 1.002 ( 0.000 0.000 2.479) 2.479 1.115 ( 0.000 0.000 -9.304) 9.304 1.115 ( 0.000 0.000 9.304) 9.304 1.234 ( 0.000 0.000 -11.688) 11.688 1.234 ( 0.000 0.000 11.688) 11.688 1.301 ( 0.000 0.000 -22.693) 22.693 1.301 ( 0.000 0.000 22.693) 22.693 1.367 ( 0.000 0.000 -6.381) 6.381 1.367 ( 0.000 0.000 6.381) 6.381 1.701 ( 0.000 0.000 -0.987) 0.987 1.701 ( 0.000 0.000 0.987) 0.987 1.935 ( 0.000 0.000 -2.273) 2.273 1.935 ( 0.000 0.000 2.273) 2.273 2.096 ( 0.000 0.000 -4.214) 4.214 2.096 ( 0.000 0.000 4.214) 4.214 2.114 ( 0.000 0.000 -2.299) 2.299 2.114 ( 0.000 0.000 2.299) 2.299 2.241 ( 0.000 0.000 -0.107) 0.107 2.241 ( 0.000 0.000 0.107) 0.107 2.278 ( 0.000 0.000 -0.488) 0.488 2.278 ( 0.000 0.000 0.488) 0.488 2.361 ( 0.000 0.000 -2.097) 2.097 2.361 ( 0.000 0.000 2.097) 2.097 2.518 ( 0.000 0.000 -0.928) 0.928 2.518 ( 0.000 0.000 0.928) 0.928 2.567 ( 0.000 0.000 -1.728) 1.728 2.567 ( 0.000 0.000 1.728) 1.728 2.675 ( 0.000 0.000 -2.763) 2.763 2.675 ( 0.000 0.000 2.763) 2.763 2.742 ( 0.000 0.000 -2.987) 2.987 2.742 ( 0.000 0.000 2.987) 2.987 2.763 ( 0.000 0.000 -3.001) 3.001 2.763 ( 0.000 0.000 3.001) 3.001 2.978 ( 0.000 0.000 -1.387) 1.387 2.978 ( 0.000 0.000 1.387) 1.387 3.124 ( 0.000 0.000 -2.829) 2.829 3.124 ( 0.000 0.000 2.829) 2.829 3.594 ( 0.000 0.000 -1.481) 1.481 3.594 ( 0.000 0.000 1.481) 1.481 3.984 ( 0.000 0.000 -1.968) 1.968 3.984 ( 0.000 0.000 1.968) 1.968 4.166 ( 0.000 0.000 -4.803) 4.803 4.166 ( 0.000 0.000 4.803) 4.803 5.013 ( 0.000 0.000 -1.865) 1.865 5.013 ( 0.000 0.000 1.865) 1.865 5.038 ( 0.000 0.000 -1.529) 1.529 5.038 ( 0.000 0.000 1.529) 1.529 5.342 ( 0.000 0.000 -0.106) 0.106 5.342 ( 0.000 0.000 0.106) 0.106 5.360 ( 0.000 0.000 -0.423) 0.423 5.360 ( 0.000 0.000 0.423) 0.423 5.433 ( 0.000 0.000 -0.828) 0.828 5.433 ( 0.000 0.000 0.828) 0.828 5.445 ( 0.000 0.000 -1.952) 1.952 5.445 ( 0.000 0.000 1.952) 1.952 5.531 ( 0.000 0.000 -0.130) 0.130 5.531 ( 0.000 0.000 0.130) 0.130 5.577 ( 0.000 0.000 -1.354) 1.354 5.577 ( 0.000 0.000 1.354) 1.354 5.927 ( 0.000 0.000 -0.325) 0.325 5.927 ( 0.000 0.000 0.325) 0.325 5.983 ( 0.000 0.000 -0.093) 0.093 5.983 ( 0.000 0.000 0.093) 0.093 13.687 ( 0.000 0.000 -0.379) 0.379 13.687 ( 0.000 0.000 0.379) 0.379 13.698 ( 0.000 0.000 -0.647) 0.647 13.698 ( 0.000 0.000 0.647) 0.647 14.256 ( 0.000 0.000 -0.607) 0.607 14.256 ( 0.000 0.000 0.607) 0.607 14.270 ( 0.000 0.000 -1.931) 1.931 14.270 ( 0.000 0.000 1.931) 1.931 14.374 ( 0.000 0.000 -0.726) 0.726 14.374 ( 0.000 0.000 0.726) 0.726 14.430 ( 0.000 0.000 -3.677) 3.677 14.430 ( 0.000 0.000 3.677) 3.677 14.806 ( 0.000 0.000 -4.730) 4.730 14.806 ( 0.000 0.000 4.730) 4.730 15.126 ( 0.000 0.000 -0.753) 0.753 15.126 ( 0.000 0.000 0.753) 0.753 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 7.175 0.000 -8.677) 11.260 0.610 ( 7.175 0.000 8.677) 11.260 0.756 ( 4.352 0.000 -14.740) 15.369 0.756 ( 4.352 0.000 14.740) 15.369 0.999 ( -0.506 0.000 -2.106) 2.166 0.999 ( -0.506 0.000 2.106) 2.166 1.124 ( 1.548 0.000 -5.786) 5.989 1.124 ( 1.548 0.000 5.786) 5.989 1.230 ( -0.315 0.000 -11.200) 11.205 1.230 ( -0.315 0.000 11.200) 11.205 1.321 ( -3.811 0.000 -8.113) 8.964 1.321 ( -3.811 0.000 8.113) 8.964 1.421 ( 9.432 0.000 -14.751) 17.509 1.421 ( 9.432 0.000 14.751) 17.509 1.668 ( -1.331 0.000 -1.020) 1.677 1.668 ( -1.331 0.000 1.020) 1.677 1.960 ( 2.250 0.000 -1.154) 2.529 1.960 ( 2.250 0.000 1.154) 2.529 2.111 ( -0.420 0.000 -1.380) 1.443 2.111 ( -0.420 0.000 1.380) 1.443 2.128 ( 0.966 0.000 -2.360) 2.551 2.128 ( 0.966 0.000 2.360) 2.551 2.198 ( -1.987 0.000 -1.442) 2.455 2.198 ( -1.987 0.000 1.442) 2.455 2.269 ( -1.201 0.000 -2.560) 2.828 2.269 ( -1.201 0.000 2.560) 2.828 2.369 ( 0.633 0.000 -3.095) 3.159 2.369 ( 0.633 0.000 3.095) 3.159 2.465 ( -6.606 0.000 -2.912) 7.220 2.465 ( -6.606 0.000 2.912) 7.220 2.480 ( -2.892 0.000 -1.650) 3.329 2.480 ( -2.892 0.000 1.650) 3.329 2.728 ( 3.468 0.000 -2.257) 4.137 2.728 ( 3.468 0.000 2.257) 4.137 2.746 ( -0.318 0.000 -1.974) 1.999 2.746 ( -0.318 0.000 1.974) 1.999 2.776 ( 1.374 0.000 -1.090) 1.754 2.776 ( 1.374 0.000 1.090) 1.754 3.010 ( 0.951 0.000 -2.342) 2.528 3.010 ( 0.951 0.000 2.342) 2.528 3.148 ( 2.929 0.000 -2.995) 4.189 3.148 ( 2.929 0.000 2.995) 4.189 3.573 ( -2.444 0.000 -2.038) 3.182 3.573 ( -2.444 0.000 2.038) 3.182 3.982 ( -0.150 0.000 -1.646) 1.653 3.982 ( -0.150 0.000 1.646) 1.653 4.151 ( -1.123 0.000 -4.057) 4.210 4.151 ( -1.123 0.000 4.057) 4.210 5.013 ( 0.000 0.000 -1.490) 1.490 5.013 ( 0.000 0.000 1.490) 1.490 5.039 ( 0.053 0.000 -1.221) 1.222 5.039 ( 0.053 0.000 1.221) 1.222 5.354 ( 1.073 0.000 -0.422) 1.153 5.354 ( 1.073 0.000 0.422) 1.153 5.362 ( 0.191 0.000 -0.381) 0.426 5.362 ( 0.191 0.000 0.381) 0.426 5.428 ( -1.263 0.000 -1.220) 1.756 5.428 ( -1.263 0.000 1.220) 1.756 5.431 ( -0.220 0.000 -0.713) 0.746 5.431 ( -0.220 0.000 0.713) 0.746 5.513 ( -0.588 0.000 -0.615) 0.851 5.513 ( -0.588 0.000 0.615) 0.851 5.591 ( 0.325 0.000 -0.585) 0.669 5.591 ( 0.325 0.000 0.585) 0.669 5.914 ( -0.658 0.000 -0.470) 0.809 5.914 ( -0.658 0.000 0.470) 0.809 5.999 ( 0.916 0.000 -0.327) 0.972 5.999 ( 0.916 0.000 0.327) 0.972 13.692 ( 0.283 0.000 -0.143) 0.317 13.692 ( 0.283 0.000 0.143) 0.317 13.714 ( 1.136 0.000 -0.326) 1.182 13.714 ( 1.136 0.000 0.326) 1.182 14.266 ( 0.847 0.000 -0.625) 1.053 14.266 ( 0.847 0.000 0.625) 1.053 14.287 ( 1.574 0.000 -2.086) 2.614 14.287 ( 1.574 0.000 2.086) 2.614 14.364 ( -0.876 0.000 -0.726) 1.138 14.364 ( -0.876 0.000 0.726) 1.138 14.446 ( 0.849 0.000 -3.045) 3.161 14.446 ( 0.849 0.000 3.045) 3.161 14.815 ( 1.009 0.000 -4.174) 4.294 14.815 ( 1.009 0.000 4.174) 4.294 15.084 ( -3.232 0.000 -2.604) 4.151 15.084 ( -3.232 0.000 2.604) 4.151 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 8.015 0.000 -3.710) 8.832 0.785 ( 8.015 0.000 3.710) 8.832 0.842 ( 3.052 0.000 -8.032) 8.592 0.842 ( 3.052 0.000 8.032) 8.592 0.956 ( -4.015 0.000 -1.224) 4.198 0.956 ( -4.015 0.000 1.224) 4.198 1.140 ( -0.520 0.000 -4.924) 4.951 1.140 ( -0.520 0.000 4.924) 4.951 1.223 ( -0.174 0.000 -11.100) 11.101 1.223 ( -0.174 0.000 11.100) 11.101 1.243 ( -2.492 0.000 -11.434) 11.703 1.243 ( -2.492 0.000 11.434) 11.703 1.632 ( 7.809 0.000 -4.674) 9.101 1.632 ( 7.809 0.000 4.674) 9.101 1.681 ( 1.541 0.000 -1.955) 2.490 1.681 ( 1.541 0.000 1.955) 2.490 2.022 ( 3.264 0.000 -0.579) 3.315 2.022 ( 3.264 0.000 0.579) 3.315 2.085 ( -2.211 0.000 -0.663) 2.309 2.085 ( -2.211 0.000 0.663) 2.309 2.095 ( -0.996 0.000 -1.258) 1.605 2.095 ( -0.996 0.000 1.258) 1.605 2.158 ( -4.623 0.000 -2.093) 5.074 2.158 ( -4.623 0.000 2.093) 5.074 2.261 ( 2.088 0.000 -3.266) 3.876 2.261 ( 2.088 0.000 3.266) 3.876 2.361 ( -3.361 0.000 -1.957) 3.889 2.361 ( -3.361 0.000 1.957) 3.889 2.383 ( 0.576 0.000 -3.060) 3.113 2.383 ( 0.576 0.000 3.060) 3.113 2.425 ( -1.668 0.000 -2.322) 2.859 2.425 ( -1.668 0.000 2.322) 2.859 2.736 ( -0.366 0.000 -0.714) 0.802 2.736 ( -0.366 0.000 0.714) 0.802 2.789 ( 2.073 0.000 -0.596) 2.157 2.789 ( 2.073 0.000 0.596) 2.157 2.802 ( 0.738 0.000 -0.216) 0.769 2.802 ( 0.738 0.000 0.216) 0.769 2.994 ( -1.452 0.000 -1.498) 2.086 2.994 ( -1.452 0.000 1.498) 2.086 3.253 ( 5.558 0.000 -2.388) 6.049 3.253 ( 5.558 0.000 2.388) 6.049 3.484 ( -4.963 0.000 -1.979) 5.343 3.484 ( -4.963 0.000 1.979) 5.343 3.979 ( -0.055 0.000 -0.627) 0.629 3.979 ( -0.055 0.000 0.627) 0.629 4.131 ( -0.586 0.000 -1.514) 1.624 4.131 ( -0.586 0.000 1.514) 1.624 5.013 ( 0.014 0.000 -0.572) 0.572 5.013 ( 0.014 0.000 0.572) 0.572 5.040 ( 0.017 0.000 -0.471) 0.471 5.040 ( 0.017 0.000 0.471) 0.471 5.366 ( 0.146 0.000 -0.180) 0.232 5.366 ( 0.146 0.000 0.180) 0.232 5.381 ( 1.238 0.000 -0.596) 1.374 5.381 ( 1.238 0.000 0.596) 1.374 5.405 ( -0.823 0.000 -0.606) 1.022 5.405 ( -0.823 0.000 0.606) 1.022 5.426 ( -0.162 0.000 -0.310) 0.349 5.426 ( -0.162 0.000 0.310) 0.349 5.508 ( -0.052 0.000 -0.393) 0.397 5.508 ( -0.052 0.000 0.393) 0.397 5.588 ( -0.353 0.000 -0.254) 0.435 5.588 ( -0.353 0.000 0.254) 0.435 5.906 ( -0.171 0.000 -0.222) 0.280 5.906 ( -0.171 0.000 0.222) 0.280 6.011 ( 0.195 0.000 -0.162) 0.253 6.011 ( 0.195 0.000 0.162) 0.253 13.698 ( 0.200 0.000 -0.073) 0.213 13.698 ( 0.200 0.000 0.073) 0.213 13.730 ( 0.332 0.000 -0.130) 0.357 13.730 ( 0.332 0.000 0.130) 0.357 14.288 ( 0.960 0.000 -0.482) 1.074 14.288 ( 0.960 0.000 0.482) 1.074 14.326 ( 1.529 0.000 -1.368) 2.052 14.326 ( 1.529 0.000 1.368) 2.052 14.342 ( -0.978 0.000 -0.523) 1.109 14.342 ( -0.978 0.000 0.523) 1.109 14.446 ( -0.606 0.000 -1.602) 1.713 14.446 ( -0.606 0.000 1.602) 1.713 14.847 ( 1.403 0.000 -2.204) 2.613 14.847 ( 1.403 0.000 2.204) 2.613 15.020 ( -2.132 0.000 -2.128) 3.013 15.020 ( -2.132 0.000 2.128) 3.013 ======================= Grid point 80 (28/36) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.000 3.612 -9.112) 9.802 0.686 ( 0.000 3.612 9.112) 9.802 0.902 ( 0.000 21.873 -4.958) 22.428 0.902 ( 0.000 21.873 4.958) 22.428 1.061 ( 0.000 1.399 -5.694) 5.864 1.061 ( 0.000 1.399 5.694) 5.864 1.175 ( 0.000 5.343 -13.036) 14.088 1.175 ( 0.000 5.343 13.036) 14.088 1.287 ( 0.000 7.031 -8.512) 11.041 1.287 ( 0.000 7.031 8.512) 11.041 1.407 ( 0.000 6.427 -15.005) 16.323 1.407 ( 0.000 6.427 15.005) 16.323 1.489 ( 0.000 11.664 -3.382) 12.144 1.489 ( 0.000 11.664 3.382) 12.144 1.644 ( 0.000 -1.875 -1.639) 2.490 1.644 ( 0.000 -1.875 1.639) 2.490 1.946 ( 0.000 -0.672 -0.296) 0.734 1.946 ( 0.000 -0.672 0.296) 0.734 2.074 ( 0.000 -1.994 -0.848) 2.167 2.074 ( 0.000 -1.994 0.848) 2.167 2.125 ( 0.000 1.668 -0.551) 1.757 2.125 ( 0.000 1.668 0.551) 1.757 2.188 ( 0.000 -3.311 -2.219) 3.986 2.188 ( 0.000 -3.311 2.219) 3.986 2.271 ( 0.000 2.029 -1.468) 2.505 2.271 ( 0.000 2.029 1.468) 2.505 2.373 ( 0.000 -0.799 -0.272) 0.844 2.373 ( 0.000 -0.799 0.272) 0.844 2.554 ( 0.000 -0.659 -1.881) 1.993 2.554 ( 0.000 -0.659 1.881) 1.993 2.626 ( 0.000 6.920 -0.062) 6.921 2.626 ( 0.000 6.920 0.062) 6.921 2.683 ( 0.000 0.848 -3.062) 3.177 2.683 ( 0.000 0.848 3.062) 3.177 2.762 ( 0.000 1.693 -2.716) 3.200 2.762 ( 0.000 1.693 2.716) 3.200 2.809 ( 0.000 3.970 -1.308) 4.180 2.809 ( 0.000 3.970 1.308) 4.180 2.991 ( 0.000 1.247 -2.537) 2.827 2.991 ( 0.000 1.247 2.537) 2.827 3.130 ( 0.000 0.604 -2.502) 2.574 3.130 ( 0.000 0.604 2.502) 2.574 3.545 ( 0.000 -3.908 -0.553) 3.947 3.545 ( 0.000 -3.908 0.553) 3.947 3.981 ( 0.000 -0.160 -1.869) 1.876 3.981 ( 0.000 -0.160 1.869) 1.876 4.143 ( 0.000 -1.588 -3.431) 3.781 4.143 ( 0.000 -1.588 3.431) 3.781 5.026 ( 0.000 1.108 -1.566) 1.918 5.026 ( 0.000 1.108 1.566) 1.918 5.054 ( 0.000 1.223 -1.505) 1.939 5.054 ( 0.000 1.223 1.505) 1.939 5.318 ( 0.000 -2.016 -0.092) 2.018 5.318 ( 0.000 -2.016 0.092) 2.018 5.360 ( 0.000 -0.683 -0.129) 0.695 5.360 ( 0.000 -0.683 0.129) 0.695 5.408 ( 0.000 -3.543 -1.331) 3.785 5.408 ( 0.000 -3.543 1.331) 3.785 5.456 ( 0.000 1.612 -1.124) 1.965 5.456 ( 0.000 1.612 1.124) 1.965 5.520 ( 0.000 -1.192 -0.207) 1.210 5.520 ( 0.000 -1.192 0.207) 1.210 5.562 ( 0.000 -0.948 -1.069) 1.429 5.562 ( 0.000 -0.948 1.069) 1.429 5.841 ( 0.000 -7.143 -0.005) 7.143 5.841 ( 0.000 -7.143 0.005) 7.143 5.904 ( 0.000 -6.628 -0.357) 6.638 5.904 ( 0.000 -6.628 0.357) 6.638 13.678 ( 0.000 -0.841 -0.210) 0.866 13.678 ( 0.000 -0.841 0.210) 0.866 13.684 ( 0.000 -1.194 -0.667) 1.367 13.684 ( 0.000 -1.194 0.667) 1.367 14.253 ( 0.000 -0.396 -1.459) 1.512 14.253 ( 0.000 -0.396 1.459) 1.512 14.307 ( 0.000 2.331 -2.103) 3.140 14.307 ( 0.000 2.331 2.103) 3.140 14.385 ( 0.000 0.655 -0.793) 1.028 14.385 ( 0.000 0.655 0.793) 1.028 14.477 ( 0.000 4.143 -1.448) 4.389 14.477 ( 0.000 4.143 1.448) 4.389 14.789 ( 0.000 -1.224 -3.878) 4.067 14.789 ( 0.000 -1.224 3.878) 4.067 15.084 ( 0.000 -3.000 -1.549) 3.377 15.084 ( 0.000 -3.000 1.549) 3.377 ======================= Grid point 82 (29/36) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 4.801 3.496 -12.279) 13.640 0.754 ( 4.801 3.496 12.279) 13.640 0.934 ( 3.621 17.264 -4.616) 18.234 0.934 ( 3.621 17.264 4.616) 18.234 1.075 ( 1.796 4.818 -4.703) 6.968 1.075 ( 1.796 4.818 4.703) 6.968 1.241 ( 1.147 9.262 -4.449) 10.340 1.241 ( 1.147 9.262 4.449) 10.340 1.254 ( 0.168 3.287 -9.322) 9.886 1.254 ( 0.168 3.287 9.322) 9.886 1.434 ( -4.150 9.891 -3.869) 11.403 1.434 ( -4.150 9.891 3.869) 11.403 1.487 ( 6.220 6.211 -10.631) 13.794 1.487 ( 6.220 6.211 10.631) 13.794 1.641 ( 0.632 -0.216 -1.299) 1.461 1.641 ( 0.632 -0.216 1.299) 1.461 1.971 ( 1.877 -0.620 -0.589) 2.062 1.971 ( 1.877 -0.620 0.589) 2.062 2.047 ( -1.972 -3.674 -0.464) 4.195 2.047 ( -1.972 -3.674 0.464) 4.195 2.132 ( -0.603 0.618 -1.345) 1.598 2.132 ( -0.603 0.618 1.345) 1.598 2.201 ( 2.529 -0.931 -2.248) 3.510 2.201 ( 2.529 -0.931 2.248) 3.510 2.268 ( -1.172 2.368 -2.235) 3.461 2.268 ( -1.172 2.368 2.235) 3.461 2.365 ( -1.080 -1.266 -2.697) 3.169 2.365 ( -1.080 -1.266 2.697) 3.169 2.475 ( -4.163 1.035 -1.299) 4.482 2.475 ( -4.163 1.035 1.299) 4.482 2.566 ( -4.126 6.792 -1.842) 8.158 2.566 ( -4.126 6.792 1.842) 8.158 2.721 ( 0.204 -0.113 -1.346) 1.366 2.721 ( 0.204 -0.113 1.346) 1.366 2.766 ( 1.930 1.715 -2.079) 3.315 2.766 ( 1.930 1.715 2.079) 3.315 2.824 ( 1.352 3.425 -1.275) 3.897 2.824 ( 1.352 3.425 1.275) 3.897 3.029 ( 1.431 1.602 -2.877) 3.591 3.029 ( 1.431 1.602 2.877) 3.591 3.154 ( 2.802 0.741 -2.939) 4.128 3.154 ( 2.802 0.741 2.939) 4.128 3.529 ( -1.955 -3.590 -1.532) 4.365 3.529 ( -1.955 -3.590 1.532) 4.365 3.979 ( -0.173 -0.176 -1.585) 1.604 3.979 ( -0.173 -0.176 1.585) 1.604 4.130 ( -0.983 -1.501 -2.961) 3.462 4.130 ( -0.983 -1.501 2.961) 3.462 5.026 ( 0.022 1.138 -1.362) 1.775 5.026 ( 0.022 1.138 1.362) 1.775 5.052 ( -0.131 1.067 -1.254) 1.651 5.052 ( -0.131 1.067 1.254) 1.651 5.328 ( 0.855 -1.920 -0.449) 2.149 5.328 ( 0.855 -1.920 0.449) 2.149 5.368 ( 0.624 -0.982 -0.268) 1.194 5.368 ( 0.624 -0.982 0.268) 1.194 5.405 ( -0.206 -2.330 -0.880) 2.499 5.405 ( -0.206 -2.330 0.880) 2.499 5.451 ( -0.419 1.591 -0.907) 1.878 5.451 ( -0.419 1.591 0.907) 1.878 5.503 ( -1.042 -0.725 -0.421) 1.337 5.503 ( -1.042 -0.725 0.421) 1.337 5.571 ( 0.330 -1.610 -0.693) 1.783 5.571 ( 0.330 -1.610 0.693) 1.783 5.819 ( -1.199 -8.013 -0.481) 8.116 5.819 ( -1.199 -8.013 0.481) 8.116 5.926 ( 1.160 -6.240 -0.367) 6.358 5.926 ( 1.160 -6.240 0.367) 6.358 13.679 ( 0.149 -1.100 -0.110) 1.115 13.679 ( 0.149 -1.100 0.110) 1.115 13.700 ( 1.051 -1.237 -0.332) 1.657 13.700 ( 1.051 -1.237 0.332) 1.657 14.257 ( 0.545 -0.658 -1.819) 2.010 14.257 ( 0.545 -0.658 1.819) 2.010 14.325 ( 1.111 2.220 -1.376) 2.838 14.325 ( 1.111 2.220 1.376) 2.838 14.372 ( -0.719 0.577 -0.463) 1.031 14.372 ( -0.719 0.577 0.463) 1.031 14.483 ( 0.133 3.266 -1.266) 3.505 14.483 ( 0.133 3.266 1.266) 3.505 14.808 ( 1.735 -0.464 -3.549) 3.977 14.808 ( 1.735 -0.464 3.549) 3.977 15.047 ( -2.977 -2.666 -2.541) 4.735 15.047 ( -2.977 -2.666 2.541) 4.735 ======================= Grid point 84 (30/36) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 3.552 2.326 -7.933) 8.998 0.850 ( 3.552 2.326 7.933) 8.998 1.029 ( 2.958 7.588 -3.344) 8.805 1.029 ( 2.958 7.588 3.344) 8.805 1.110 ( 1.343 14.926 -4.515) 15.652 1.110 ( 1.343 14.926 4.515) 15.652 1.211 ( 0.713 5.735 -6.315) 8.560 1.211 ( 0.713 5.735 6.315) 8.560 1.290 ( -1.112 10.024 -3.398) 10.643 1.290 ( -1.112 10.024 3.398) 10.643 1.311 ( -4.874 6.247 -7.205) 10.710 1.311 ( -4.874 6.247 7.205) 10.710 1.646 ( 6.030 1.122 -1.454) 6.303 1.646 ( 6.030 1.122 1.454) 6.303 1.683 ( 2.064 1.696 -2.139) 3.422 1.683 ( 2.064 1.696 2.139) 3.422 1.994 ( 0.348 -3.563 -0.622) 3.634 1.994 ( 0.348 -3.563 0.622) 3.634 2.023 ( -0.267 -2.004 -1.601) 2.579 2.023 ( -0.267 -2.004 1.601) 2.579 2.118 ( 0.352 -0.154 -1.340) 1.394 2.118 ( 0.352 -0.154 1.340) 1.394 2.186 ( -4.977 1.587 -2.758) 5.907 2.186 ( -4.977 1.587 2.758) 5.907 2.277 ( 3.591 2.651 -1.082) 4.593 2.277 ( 3.591 2.651 1.082) 4.593 2.340 ( -1.450 0.087 -3.233) 3.545 2.340 ( -1.450 0.087 3.233) 3.545 2.436 ( -0.627 2.141 -2.849) 3.619 2.436 ( -0.627 2.141 2.849) 3.619 2.487 ( -2.347 6.225 -2.210) 7.010 2.487 ( -2.347 6.225 2.210) 7.010 2.720 ( 0.347 -0.713 -1.274) 1.500 2.720 ( 0.347 -0.713 1.274) 1.500 2.776 ( -1.062 0.423 -1.327) 1.751 2.776 ( -1.062 0.423 1.327) 1.751 2.880 ( 3.088 4.464 -0.672) 5.470 2.880 ( 3.088 4.464 0.672) 5.470 3.019 ( -1.663 1.838 -1.562) 2.930 3.019 ( -1.663 1.838 1.562) 2.930 3.253 ( 5.334 0.186 -2.481) 5.886 3.253 ( 5.334 0.186 2.481) 5.886 3.452 ( -4.581 -2.648 -1.877) 5.614 3.452 ( -4.581 -2.648 1.877) 5.614 3.976 ( -0.077 -0.230 -0.613) 0.659 3.976 ( -0.077 -0.230 0.613) 0.659 4.112 ( -0.500 -1.349 -1.163) 1.851 4.112 ( -0.500 -1.349 1.163) 1.851 5.027 ( 0.007 1.178 -0.579) 1.313 5.027 ( 0.007 1.178 0.579) 1.313 5.050 ( -0.062 0.842 -0.511) 0.987 5.050 ( -0.062 0.842 0.511) 0.987 5.347 ( 0.671 -1.441 -0.447) 1.651 5.347 ( 0.671 -1.441 0.447) 1.651 5.377 ( 0.095 -2.599 -0.317) 2.620 5.377 ( 0.095 -2.599 0.317) 2.620 5.411 ( 0.907 -0.184 -0.392) 1.005 5.411 ( 0.907 -0.184 0.392) 1.005 5.437 ( -0.972 1.817 -0.571) 2.138 5.437 ( -0.972 1.817 0.571) 2.138 5.487 ( -0.343 -1.175 -0.298) 1.260 5.487 ( -0.343 -1.175 0.298) 1.260 5.571 ( -0.160 -1.515 -0.248) 1.544 5.571 ( -0.160 -1.515 0.248) 1.544 5.803 ( -0.317 -8.796 -0.266) 8.805 5.803 ( -0.317 -8.796 0.266) 8.805 5.941 ( 0.267 -5.974 -0.172) 5.983 5.941 ( 0.267 -5.974 0.172) 5.983 13.683 ( 0.146 -1.231 -0.042) 1.240 13.683 ( 0.146 -1.231 0.042) 1.240 13.716 ( 0.356 -1.317 -0.051) 1.365 13.716 ( 0.356 -1.317 0.051) 1.365 14.280 ( 1.551 -0.989 -1.489) 2.367 14.280 ( 1.551 -0.989 1.489) 2.367 14.317 ( -1.609 -0.274 -0.605) 1.741 14.317 ( -1.609 -0.274 0.605) 1.741 14.384 ( 1.228 2.589 -0.224) 2.874 14.384 ( 1.228 2.589 0.224) 2.874 14.474 ( -0.743 2.594 -0.559) 2.756 14.474 ( -0.743 2.594 0.559) 2.756 14.854 ( 1.994 0.752 -2.300) 3.136 14.854 ( 1.994 0.752 2.300) 3.136 14.982 ( -2.427 -2.793 -2.250) 4.330 14.982 ( -2.427 -2.793 2.250) 4.330 ======================= Grid point 90 (31/36) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 7.476 -5.145) 9.076 0.811 ( 0.000 7.476 5.145) 9.076 1.065 ( 0.000 2.682 -2.356) 3.570 1.065 ( 0.000 2.682 2.356) 3.570 1.165 ( 0.000 1.297 -13.713) 13.774 1.165 ( 0.000 1.297 13.713) 13.774 1.363 ( 0.000 7.342 -0.760) 7.381 1.363 ( 0.000 7.342 0.760) 7.381 1.445 ( 0.000 7.817 -5.494) 9.554 1.445 ( 0.000 7.817 5.494) 9.554 1.526 ( 0.000 4.500 -8.894) 9.968 1.526 ( 0.000 4.500 8.894) 9.968 1.640 ( 0.000 2.259 -4.472) 5.010 1.640 ( 0.000 2.259 4.472) 5.010 1.789 ( 0.000 10.323 -0.844) 10.358 1.789 ( 0.000 10.323 0.844) 10.358 1.912 ( 0.000 0.049 -1.678) 1.679 1.912 ( 0.000 0.049 1.678) 1.679 2.020 ( 0.000 -2.129 -0.513) 2.189 2.020 ( 0.000 -2.129 0.513) 2.189 2.143 ( 0.000 2.176 -0.929) 2.365 2.143 ( 0.000 2.176 0.929) 2.365 2.250 ( 0.000 5.603 -1.702) 5.856 2.250 ( 0.000 5.603 1.702) 5.856 2.323 ( 0.000 1.957 -3.025) 3.603 2.323 ( 0.000 1.957 3.025) 3.603 2.340 ( 0.000 -1.482 -2.118) 2.586 2.340 ( 0.000 -1.482 2.118) 2.586 2.565 ( 0.000 2.992 -1.594) 3.390 2.565 ( 0.000 2.992 1.594) 3.390 2.706 ( 0.000 1.270 -2.667) 2.954 2.706 ( 0.000 1.270 2.667) 2.954 2.744 ( 0.000 4.021 -1.486) 4.287 2.744 ( 0.000 4.021 1.486) 4.287 2.816 ( 0.000 3.370 -1.235) 3.589 2.816 ( 0.000 3.370 1.235) 3.589 2.895 ( 0.000 3.602 -2.256) 4.250 2.895 ( 0.000 3.602 2.256) 4.250 3.025 ( 0.000 1.433 -4.227) 4.464 3.025 ( 0.000 1.433 4.227) 4.464 3.161 ( 0.000 2.870 -2.104) 3.559 3.161 ( 0.000 2.870 2.104) 3.559 3.465 ( 0.000 -3.084 -0.234) 3.093 3.465 ( 0.000 -3.084 0.234) 3.093 3.985 ( 0.000 0.809 -1.516) 1.718 3.985 ( 0.000 0.809 1.516) 1.718 4.120 ( 0.000 -0.418 -2.187) 2.227 4.120 ( 0.000 -0.418 2.187) 2.227 5.051 ( 0.000 0.905 -1.051) 1.386 5.051 ( 0.000 0.905 1.051) 1.386 5.078 ( 0.000 0.805 -1.118) 1.378 5.078 ( 0.000 0.805 1.118) 1.378 5.207 ( 0.000 -9.419 -0.486) 9.431 5.207 ( 0.000 -9.419 0.486) 9.431 5.295 ( 0.000 -7.012 -1.028) 7.087 5.295 ( 0.000 -7.012 1.028) 7.087 5.337 ( 0.000 -1.804 -0.595) 1.899 5.337 ( 0.000 -1.804 0.595) 1.899 5.441 ( 0.000 -3.513 -1.025) 3.660 5.441 ( 0.000 -3.513 1.025) 3.660 5.504 ( 0.000 1.360 -0.177) 1.371 5.504 ( 0.000 1.360 0.177) 1.371 5.563 ( 0.000 0.644 -0.565) 0.857 5.563 ( 0.000 0.644 0.565) 0.857 5.700 ( 0.000 -4.529 -0.695) 4.582 5.700 ( 0.000 -4.529 0.695) 4.582 5.761 ( 0.000 -5.646 -0.918) 5.720 5.761 ( 0.000 -5.646 0.918) 5.720 13.652 ( 0.000 -1.490 -0.097) 1.493 13.652 ( 0.000 -1.490 0.097) 1.493 13.657 ( 0.000 -1.126 -0.385) 1.190 13.657 ( 0.000 -1.126 0.385) 1.190 14.246 ( 0.000 -0.244 -1.148) 1.173 14.246 ( 0.000 -0.244 1.148) 1.173 14.335 ( 0.000 0.501 -2.796) 2.841 14.335 ( 0.000 0.501 2.796) 2.841 14.395 ( 0.000 0.088 -0.759) 0.764 14.395 ( 0.000 0.088 0.759) 0.764 14.546 ( 0.000 1.212 -1.196) 1.703 14.546 ( 0.000 1.212 1.196) 1.703 14.783 ( 0.000 1.232 -1.312) 1.800 14.783 ( 0.000 1.232 1.312) 1.800 15.038 ( 0.000 -1.046 -1.155) 1.559 15.038 ( 0.000 -1.046 1.155) 1.559 ======================= Grid point 92 (32/36) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 4.320 8.030 -7.801) 12.000 0.880 ( 4.320 8.030 7.801) 12.000 1.060 ( 1.090 1.941 -1.113) 2.489 1.060 ( 1.090 1.941 1.113) 2.489 1.204 ( 2.699 2.088 -11.475) 11.972 1.204 ( 2.699 2.088 11.475) 11.972 1.338 ( -1.541 2.034 -1.903) 3.183 1.338 ( -1.541 2.034 1.903) 3.183 1.466 ( 0.940 10.409 -3.338) 10.971 1.466 ( 0.940 10.409 3.338) 10.971 1.561 ( 2.916 3.814 -4.942) 6.890 1.561 ( 2.916 3.814 4.942) 6.890 1.683 ( 3.370 3.967 -2.332) 5.703 1.683 ( 3.370 3.967 2.332) 5.703 1.756 ( -2.249 11.185 -1.528) 11.510 1.756 ( -2.249 11.185 1.528) 11.510 1.933 ( 1.058 -0.233 -1.904) 2.191 1.933 ( 1.058 -0.233 1.904) 2.191 1.986 ( -1.862 -2.271 -0.627) 3.003 1.986 ( -1.862 -2.271 0.627) 3.003 2.136 ( -0.890 1.627 -0.399) 1.897 2.136 ( -0.890 1.627 0.399) 1.897 2.272 ( 1.451 4.605 -1.671) 5.109 2.272 ( 1.451 4.605 1.671) 5.109 2.298 ( -1.506 0.600 -2.225) 2.753 2.298 ( -1.506 0.600 2.225) 2.753 2.349 ( 0.567 -0.058 -2.901) 2.957 2.349 ( 0.567 -0.058 2.901) 2.957 2.525 ( -2.112 4.413 -1.162) 5.029 2.525 ( -2.112 4.413 1.162) 5.029 2.704 ( -2.511 4.659 -3.282) 6.228 2.704 ( -2.511 4.659 3.282) 6.228 2.732 ( -0.452 1.938 -0.275) 2.009 2.732 ( -0.452 1.938 0.275) 2.009 2.822 ( 1.286 3.645 -1.012) 3.995 2.822 ( 1.286 3.645 1.012) 3.995 2.888 ( 0.691 2.718 -2.037) 3.466 2.888 ( 0.691 2.718 2.037) 3.466 3.061 ( 1.475 0.895 -2.769) 3.263 3.061 ( 1.475 0.895 2.769) 3.263 3.192 ( 2.737 3.108 -2.183) 4.682 3.192 ( 2.737 3.108 2.183) 4.682 3.453 ( -1.387 -3.042 -0.985) 3.485 3.453 ( -1.387 -3.042 0.985) 3.485 3.982 ( -0.206 0.817 -1.328) 1.573 3.982 ( -0.206 0.817 1.328) 1.573 4.109 ( -0.843 -0.310 -1.984) 2.178 4.109 ( -0.843 -0.310 1.984) 2.178 5.052 ( 0.095 0.939 -1.031) 1.397 5.052 ( 0.095 0.939 1.031) 1.397 5.074 ( -0.306 0.791 -1.059) 1.357 5.074 ( -0.306 0.791 1.059) 1.357 5.212 ( 0.456 -9.616 -0.411) 9.635 5.212 ( 0.456 -9.616 0.411) 9.635 5.293 ( -0.341 -7.493 -0.814) 7.545 5.293 ( -0.341 -7.493 0.814) 7.545 5.356 ( 1.743 -1.250 -0.436) 2.189 5.356 ( 1.743 -1.250 0.436) 2.189 5.450 ( 0.762 -2.317 -0.839) 2.579 5.450 ( 0.762 -2.317 0.839) 2.579 5.502 ( -0.245 1.037 -0.509) 1.181 5.502 ( -0.245 1.037 0.509) 1.181 5.549 ( -1.199 -0.023 -0.660) 1.368 5.549 ( -1.199 -0.023 0.660) 1.368 5.666 ( -2.019 -4.157 -0.191) 4.625 5.666 ( -2.019 -4.157 0.191) 4.625 5.785 ( 1.265 -6.027 -0.436) 6.174 5.785 ( 1.265 -6.027 0.436) 6.174 13.652 ( 0.089 -1.299 -0.008) 1.302 13.652 ( 0.089 -1.299 0.008) 1.302 13.668 ( 0.743 -1.531 -0.249) 1.720 13.668 ( 0.743 -1.531 0.249) 1.720 14.245 ( 0.110 -0.409 -1.731) 1.782 14.245 ( 0.110 -0.409 1.731) 1.782 14.334 ( -0.894 -0.837 -1.273) 1.766 14.334 ( -0.894 -0.837 1.273) 1.766 14.397 ( 0.951 1.205 -1.032) 1.849 14.397 ( 0.951 1.205 1.032) 1.849 14.540 ( -0.611 1.098 -1.048) 1.636 14.540 ( -0.611 1.098 1.048) 1.636 14.813 ( 2.469 1.239 -1.490) 3.139 14.813 ( 2.469 1.239 1.490) 3.139 15.009 ( -2.420 -0.571 -1.435) 2.871 15.009 ( -2.420 -0.571 1.435) 2.871 ======================= Grid point 94 (33/36) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 2.097 6.660 -5.426) 8.844 0.947 ( 2.097 6.660 5.426) 8.844 1.091 ( 0.315 2.602 -3.386) 4.282 1.091 ( 0.315 2.602 3.386) 4.282 1.256 ( 1.928 1.143 -7.191) 7.532 1.256 ( 1.928 1.143 7.191) 7.532 1.329 ( 0.194 0.047 -3.189) 3.195 1.329 ( 0.194 0.047 3.189) 3.195 1.470 ( 0.119 10.263 -2.275) 10.513 1.470 ( 0.119 10.263 2.275) 10.513 1.597 ( -0.849 9.004 -0.999) 9.099 1.597 ( -0.849 9.004 0.999) 9.099 1.716 ( 2.094 4.723 -0.314) 5.176 1.716 ( 2.094 4.723 0.314) 5.176 1.764 ( -0.026 5.432 -1.015) 5.526 1.764 ( -0.026 5.432 1.015) 5.526 1.925 ( 0.414 -1.286 -1.375) 1.927 1.925 ( 0.414 -1.286 1.375) 1.927 1.989 ( 0.385 -0.968 -1.206) 1.594 1.989 ( 0.385 -0.968 1.206) 1.594 2.126 ( 0.426 1.836 -0.939) 2.106 2.126 ( 0.426 1.836 0.939) 2.106 2.216 ( -3.285 1.944 -2.334) 4.474 2.216 ( -3.285 1.944 2.334) 4.474 2.332 ( 0.825 1.729 -0.494) 1.979 2.332 ( 0.825 1.729 0.494) 1.979 2.383 ( 3.169 2.560 -2.145) 4.604 2.383 ( 3.169 2.560 2.145) 4.604 2.499 ( -1.289 4.270 -2.184) 4.967 2.499 ( -1.289 4.270 2.184) 4.967 2.621 ( -2.763 3.892 -1.912) 5.142 2.621 ( -2.763 3.892 1.912) 5.142 2.753 ( 1.396 5.644 -0.562) 5.841 2.753 ( 1.396 5.644 0.562) 5.841 2.806 ( -1.984 2.843 -1.003) 3.609 2.806 ( -1.984 2.843 1.003) 3.609 2.955 ( 4.086 2.305 -0.233) 4.697 2.955 ( 4.086 2.305 0.233) 4.697 3.052 ( -2.148 0.922 -1.502) 2.778 3.052 ( -2.148 0.922 1.502) 2.778 3.272 ( 4.299 1.799 -2.023) 5.080 3.272 ( 4.299 1.799 2.023) 5.080 3.396 ( -3.660 -2.136 -1.565) 4.517 3.396 ( -3.660 -2.136 1.565) 4.517 3.979 ( -0.107 0.825 -0.542) 0.993 3.979 ( -0.107 0.825 0.542) 0.993 4.094 ( -0.428 -0.173 -0.867) 0.982 4.094 ( -0.428 -0.173 0.867) 0.982 5.055 ( 0.153 1.197 -0.715) 1.403 5.055 ( 0.153 1.197 0.715) 1.403 5.067 ( -0.267 0.558 -0.710) 0.942 5.067 ( -0.267 0.558 0.710) 0.942 5.223 ( 0.432 -10.253 -0.171) 10.264 5.223 ( 0.432 -10.253 0.171) 10.264 5.282 ( -0.452 -7.479 -0.349) 7.501 5.282 ( -0.452 -7.479 0.349) 7.501 5.402 ( 2.019 -0.262 -0.258) 2.052 5.402 ( 2.019 -0.262 0.258) 2.052 5.464 ( 0.239 -0.290 -0.439) 0.578 5.464 ( 0.239 -0.290 0.439) 0.578 5.487 ( -1.003 0.599 -0.775) 1.402 5.487 ( -1.003 0.599 0.775) 1.402 5.527 ( -0.522 -1.890 -0.470) 2.016 5.527 ( -0.522 -1.890 0.470) 2.016 5.635 ( -0.746 -3.895 -0.111) 3.967 5.635 ( -0.746 -3.895 0.111) 3.967 5.802 ( 0.318 -6.294 -0.163) 6.304 5.802 ( 0.318 -6.294 0.163) 6.304 13.655 ( 0.125 -1.212 -0.048) 1.220 13.655 ( 0.125 -1.212 0.048) 1.220 13.680 ( 0.295 -1.814 -0.084) 1.840 13.680 ( 0.295 -1.814 0.084) 1.840 14.258 ( 1.136 -0.944 -1.711) 2.260 14.258 ( 1.136 -0.944 1.711) 2.260 14.297 ( -1.979 -1.375 -1.115) 2.655 14.297 ( -1.979 -1.375 1.115) 2.655 14.431 ( 1.480 1.686 -0.420) 2.282 14.431 ( 1.480 1.686 0.420) 2.282 14.523 ( -0.797 1.002 -0.490) 1.371 14.523 ( -0.797 1.002 0.490) 1.371 14.875 ( 3.159 1.186 -1.664) 3.762 14.875 ( 3.159 1.186 1.664) 3.762 14.947 ( -3.183 0.061 -1.687) 3.603 14.947 ( -3.183 0.061 1.687) 3.603 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 2.535 -0.042) 2.535 0.927 ( 0.000 2.535 0.042) 2.535 1.155 ( 0.000 1.752 -3.638) 4.037 1.155 ( 0.000 1.752 3.638) 4.037 1.209 ( 0.000 7.556 -1.548) 7.712 1.209 ( 0.000 7.556 1.548) 7.712 1.413 ( 0.000 -7.728 -2.983) 8.283 1.413 ( 0.000 -7.728 2.983) 8.283 1.454 ( 0.000 2.597 -2.089) 3.333 1.454 ( 0.000 2.597 2.089) 3.333 1.542 ( 0.000 -2.746 -0.352) 2.768 1.542 ( 0.000 -2.746 0.352) 2.768 1.746 ( 0.000 6.471 -2.702) 7.012 1.746 ( 0.000 6.471 2.702) 7.012 1.882 ( 0.000 -1.613 -0.687) 1.753 1.882 ( 0.000 -1.613 0.687) 1.753 1.929 ( 0.000 1.003 -0.267) 1.038 1.929 ( 0.000 1.003 0.267) 1.038 2.048 ( 0.000 2.913 -0.259) 2.924 2.048 ( 0.000 2.913 0.259) 2.924 2.214 ( 0.000 2.746 -0.741) 2.844 2.214 ( 0.000 2.746 0.741) 2.844 2.308 ( 0.000 -0.113 -2.340) 2.343 2.308 ( 0.000 -0.113 2.340) 2.343 2.328 ( 0.000 -0.426 -3.194) 3.222 2.328 ( 0.000 -0.426 3.194) 3.222 2.350 ( 0.000 1.954 -0.116) 1.957 2.350 ( 0.000 1.954 0.116) 1.957 2.646 ( 0.000 2.152 -0.411) 2.191 2.646 ( 0.000 2.152 0.411) 2.191 2.738 ( 0.000 1.496 -1.963) 2.468 2.738 ( 0.000 1.496 1.963) 2.468 2.797 ( 0.000 1.030 -0.025) 1.030 2.797 ( 0.000 1.030 0.025) 1.030 2.900 ( 0.000 3.435 -0.471) 3.467 2.900 ( 0.000 3.435 0.471) 3.467 2.961 ( 0.000 2.997 -1.120) 3.199 2.961 ( 0.000 2.997 1.120) 3.199 3.020 ( 0.000 -1.813 -1.725) 2.503 3.020 ( 0.000 -1.813 1.725) 2.503 3.246 ( 0.000 3.532 -0.959) 3.660 3.246 ( 0.000 3.532 0.959) 3.660 3.428 ( 0.000 -0.521 -0.083) 0.528 3.428 ( 0.000 -0.521 0.083) 0.528 4.027 ( 0.000 2.950 -0.920) 3.090 4.027 ( 0.000 2.950 0.920) 3.090 4.112 ( 0.000 -0.990 -1.275) 1.614 4.112 ( 0.000 -0.990 1.275) 1.614 4.985 ( 0.000 -5.687 -0.178) 5.689 4.985 ( 0.000 -5.687 0.178) 5.689 5.050 ( 0.000 -5.688 -0.252) 5.694 5.050 ( 0.000 -5.688 0.252) 5.694 5.086 ( 0.000 0.074 -0.060) 0.096 5.086 ( 0.000 0.074 0.060) 0.096 5.133 ( 0.000 -2.728 -0.647) 2.804 5.133 ( 0.000 -2.728 0.647) 2.804 5.318 ( 0.000 -0.387 -0.154) 0.417 5.318 ( 0.000 -0.387 0.154) 0.417 5.399 ( 0.000 -0.761 -0.410) 0.865 5.399 ( 0.000 -0.761 0.410) 0.865 5.531 ( 0.000 0.878 -0.190) 0.899 5.531 ( 0.000 0.878 0.190) 0.899 5.571 ( 0.000 0.067 -0.251) 0.260 5.571 ( 0.000 0.067 0.251) 0.260 5.654 ( 0.000 -0.587 -0.334) 0.676 5.654 ( 0.000 -0.587 0.334) 0.676 5.685 ( 0.000 -1.714 -0.568) 1.806 5.685 ( 0.000 -1.714 0.568) 1.806 13.627 ( 0.000 -0.695 -0.052) 0.697 13.627 ( 0.000 -0.695 0.052) 0.697 13.639 ( 0.000 -0.515 -0.072) 0.520 13.639 ( 0.000 -0.515 0.072) 0.520 14.244 ( 0.000 -0.001 -0.404) 0.404 14.244 ( 0.000 -0.001 0.404) 0.404 14.338 ( 0.000 -0.037 -1.019) 1.020 14.338 ( 0.000 -0.037 1.019) 1.020 14.391 ( 0.000 -0.186 -0.531) 0.562 14.391 ( 0.000 -0.186 0.531) 0.562 14.540 ( 0.000 -0.773 -1.201) 1.428 14.540 ( 0.000 -0.773 1.201) 1.428 14.822 ( 0.000 1.467 -0.095) 1.470 14.822 ( 0.000 1.467 0.095) 1.470 15.032 ( 0.000 0.107 -0.246) 0.268 15.032 ( 0.000 0.107 0.246) 0.268 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 6.217 2.746 -1.106) 6.886 1.014 ( 6.217 2.746 1.106) 6.886 1.121 ( -1.517 3.358 -5.058) 6.258 1.121 ( -1.517 3.358 5.058) 6.258 1.246 ( 1.990 3.592 -4.081) 5.790 1.246 ( 1.990 3.592 4.081) 5.790 1.348 ( -3.017 -1.847 -1.960) 4.044 1.348 ( -3.017 -1.847 1.960) 4.044 1.541 ( 4.117 -1.339 -1.031) 4.450 1.541 ( 4.117 -1.339 1.031) 4.450 1.558 ( 2.437 -1.729 -1.284) 3.253 1.558 ( 2.437 -1.729 1.284) 3.253 1.781 ( 1.774 5.093 -0.535) 5.420 1.781 ( 1.774 5.093 0.535) 5.420 1.870 ( -1.403 -0.275 -1.641) 2.176 1.870 ( -1.403 -0.275 1.641) 2.176 1.937 ( 1.288 -0.267 -0.657) 1.470 1.937 ( 1.288 -0.267 0.657) 1.470 2.009 ( -2.878 2.791 -0.214) 4.015 2.009 ( -2.878 2.791 0.214) 4.015 2.201 ( -0.871 3.048 -0.434) 3.200 2.201 ( -0.871 3.048 0.434) 3.200 2.289 ( -1.943 -0.983 -1.017) 2.403 2.289 ( -1.943 -0.983 1.017) 2.403 2.337 ( 1.345 0.326 -0.763) 1.581 2.337 ( 1.345 0.326 0.763) 1.581 2.363 ( 1.403 2.091 -0.380) 2.546 2.363 ( 1.403 2.091 0.380) 2.546 2.616 ( -1.565 2.353 -0.202) 2.834 2.616 ( -1.565 2.353 0.202) 2.834 2.733 ( -4.784 0.348 -1.454) 5.012 2.733 ( -4.784 0.348 1.454) 5.012 2.811 ( 4.509 2.712 -1.099) 5.375 2.811 ( 4.509 2.712 1.099) 5.375 2.894 ( 0.847 2.794 -0.817) 3.032 2.894 ( 0.847 2.794 0.817) 3.032 2.955 ( -0.669 2.573 -0.960) 2.826 2.955 ( -0.669 2.573 0.960) 2.826 3.057 ( 1.613 -0.887 -0.862) 2.032 3.057 ( 1.613 -0.887 0.862) 2.032 3.270 ( 1.940 3.084 -0.972) 3.771 3.270 ( 1.940 3.084 0.972) 3.771 3.417 ( -1.104 -0.468 -0.378) 1.257 3.417 ( -1.104 -0.468 0.378) 1.257 4.027 ( -0.015 3.228 -0.856) 3.340 4.027 ( -0.015 3.228 0.856) 3.340 4.103 ( -0.704 -1.032 -1.236) 1.757 4.103 ( -0.704 -1.032 1.236) 1.757 4.989 ( 0.379 -5.788 -0.147) 5.803 4.989 ( 0.379 -5.788 0.147) 5.803 5.040 ( -0.734 -5.726 -0.094) 5.774 5.040 ( -0.734 -5.726 0.094) 5.774 5.091 ( 0.272 0.067 -0.193) 0.340 5.091 ( 0.272 0.067 0.193) 0.340 5.126 ( -0.470 -2.722 -0.693) 2.848 5.126 ( -0.470 -2.722 0.693) 2.848 5.345 ( 2.345 -0.169 -0.219) 2.361 5.345 ( 2.345 -0.169 0.219) 2.361 5.414 ( 1.312 -0.814 -0.469) 1.614 5.414 ( 1.312 -0.814 0.469) 1.614 5.523 ( -0.762 0.748 -0.306) 1.111 5.523 ( -0.762 0.748 0.306) 1.111 5.553 ( -1.618 0.033 -0.414) 1.670 5.553 ( -1.618 0.033 0.414) 1.670 5.642 ( -0.761 0.739 -0.165) 1.074 5.642 ( -0.761 0.739 0.165) 1.074 5.691 ( 0.268 -2.952 -0.317) 2.981 5.691 ( 0.268 -2.952 0.317) 2.981 13.630 ( 0.299 -0.599 -0.052) 0.671 13.630 ( 0.299 -0.599 0.052) 0.671 13.643 ( 0.346 -0.669 -0.101) 0.760 13.643 ( 0.346 -0.669 0.101) 0.760 14.241 ( -0.142 -0.003 -0.720) 0.733 14.241 ( -0.142 -0.003 0.720) 0.733 14.314 ( -1.933 -0.724 -0.423) 2.107 14.314 ( -1.933 -0.724 0.423) 2.107 14.413 ( 1.818 0.386 -0.762) 2.009 14.413 ( 1.818 0.386 0.762) 2.009 14.534 ( -0.582 -0.737 -1.009) 1.378 14.534 ( -0.582 -0.737 1.009) 1.378 14.848 ( 2.169 1.318 -0.203) 2.546 14.848 ( 2.169 1.318 0.203) 2.546 15.012 ( -1.748 0.340 -0.275) 1.802 15.012 ( -1.748 0.340 0.275) 1.802 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 0.772 5.366 -2.103) 5.815 1.090 ( 0.772 5.366 2.103) 5.815 1.134 ( 1.611 0.750 -1.932) 2.625 1.134 ( 1.611 0.750 1.932) 2.625 1.275 ( 0.682 0.862 -2.287) 2.538 1.275 ( 0.682 0.862 2.287) 2.538 1.303 ( -0.914 -1.489 -2.408) 2.975 1.303 ( -0.914 -1.489 2.408) 2.975 1.590 ( 1.707 2.956 -1.109) 3.589 1.590 ( 1.707 2.956 1.109) 3.589 1.649 ( 3.420 -2.267 -0.466) 4.129 1.649 ( 3.420 -2.267 0.466) 4.129 1.779 ( -0.749 2.123 -1.068) 2.492 1.779 ( -0.749 2.123 1.068) 2.492 1.819 ( -3.353 0.093 -1.376) 3.626 1.819 ( -3.353 0.093 1.376) 3.626 1.963 ( 0.634 2.174 -1.097) 2.516 1.963 ( 0.634 2.174 1.097) 2.516 1.986 ( 0.672 0.190 -0.787) 1.052 1.986 ( 0.672 0.190 0.787) 1.052 2.192 ( 0.036 3.538 -0.477) 3.570 2.192 ( 0.036 3.538 0.477) 3.570 2.252 ( -1.140 -0.432 -0.804) 1.461 2.252 ( -1.140 -0.432 0.804) 1.461 2.367 ( 1.005 2.346 -0.404) 2.584 2.367 ( 1.005 2.346 0.404) 2.584 2.410 ( 2.465 0.001 -0.721) 2.569 2.410 ( 2.465 0.001 0.721) 2.569 2.587 ( -1.325 2.691 -0.926) 3.139 2.587 ( -1.325 2.691 0.926) 3.139 2.639 ( -3.001 -0.539 -1.406) 3.358 2.639 ( -3.001 -0.539 1.406) 3.358 2.879 ( 1.222 5.403 -0.468) 5.559 2.879 ( 1.222 5.403 0.468) 5.559 2.912 ( 0.639 3.803 -0.457) 3.883 2.912 ( 0.639 3.803 0.457) 3.883 2.980 ( 2.966 0.164 -0.906) 3.105 2.980 ( 2.966 0.164 0.906) 3.105 3.049 ( -2.130 -1.041 -0.482) 2.419 3.049 ( -2.130 -1.041 0.482) 2.419 3.319 ( 2.609 1.945 -0.755) 3.341 3.319 ( 2.609 1.945 0.755) 3.341 3.378 ( -2.511 0.220 -0.636) 2.599 3.378 ( -2.511 0.220 0.636) 2.599 4.026 ( -0.014 3.642 -0.394) 3.663 4.026 ( -0.014 3.642 0.394) 3.663 4.090 ( -0.347 -1.090 -0.601) 1.292 4.090 ( -0.347 -1.090 0.601) 1.292 5.000 ( 0.502 -6.042 -0.115) 6.064 5.000 ( 0.502 -6.042 0.115) 6.064 5.024 ( -0.674 -6.012 -0.139) 6.051 5.024 ( -0.674 -6.012 0.139) 6.051 5.094 ( 0.031 0.525 -0.192) 0.560 5.094 ( 0.031 0.525 0.192) 0.560 5.119 ( -0.147 -2.841 -0.364) 2.868 5.119 ( -0.147 -2.841 0.364) 2.868 5.404 ( 2.732 0.311 -0.261) 2.762 5.404 ( 2.732 0.311 0.261) 2.762 5.442 ( 0.718 -0.892 -0.410) 1.217 5.442 ( 0.718 -0.892 0.410) 1.217 5.500 ( -1.154 0.738 -0.467) 1.447 5.500 ( -1.154 0.738 0.467) 1.447 5.513 ( -1.593 -0.379 -0.626) 1.753 5.513 ( -1.593 -0.379 0.626) 1.753 5.630 ( -0.266 1.870 -0.070) 1.890 5.630 ( -0.266 1.870 0.070) 1.890 5.693 ( 0.016 -3.952 -0.112) 3.954 5.693 ( 0.016 -3.952 0.112) 3.954 13.638 ( 0.293 -0.326 -0.114) 0.453 13.638 ( 0.293 -0.326 0.114) 0.453 13.649 ( 0.080 -0.993 -0.129) 1.004 13.649 ( 0.080 -0.993 0.129) 1.004 14.244 ( 0.612 -0.283 -0.782) 1.033 14.244 ( 0.612 -0.283 0.782) 1.033 14.271 ( -1.775 -0.814 -0.493) 2.014 14.271 ( -1.775 -0.814 0.493) 2.014 14.458 ( 1.982 0.872 -0.367) 2.197 14.458 ( 1.982 0.872 0.367) 2.197 14.513 ( -1.264 -1.058 -0.521) 1.729 14.513 ( -1.264 -1.058 0.521) 1.729 14.904 ( 2.841 1.086 -0.307) 3.057 14.904 ( 2.841 1.086 0.307) 3.057 14.964 ( -2.639 0.753 -0.313) 2.762 14.964 ( -2.639 0.753 0.313) 2.762 =================== 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 3/11760 10.0 16.340 15.208 12.593 0.000 0.000 -0.000 3/11760 20.0 3.342 3.554 2.425 0.000 0.000 -0.000 3/11760 30.0 1.532 1.817 1.129 0.000 0.000 -0.000 3/11760 40.0 0.968 1.231 0.721 0.000 0.000 -0.000 3/11760 50.0 0.709 0.948 0.532 0.000 0.000 -0.000 3/11760 60.0 0.562 0.782 0.423 0.000 0.000 -0.000 3/11760 70.0 0.467 0.673 0.352 0.000 0.000 -0.000 3/11760 80.0 0.401 0.594 0.303 0.000 0.000 -0.000 3/11760 90.0 0.351 0.534 0.266 0.000 0.000 -0.000 3/11760 100.0 0.314 0.486 0.237 0.000 0.000 -0.000 3/11760 110.0 0.283 0.447 0.215 0.000 0.000 -0.000 3/11760 120.0 0.259 0.413 0.196 0.000 0.000 -0.000 3/11760 130.0 0.239 0.385 0.180 0.000 0.000 -0.000 3/11760 140.0 0.222 0.361 0.167 0.000 0.000 -0.000 3/11760 150.0 0.207 0.339 0.156 0.000 0.000 -0.000 3/11760 160.0 0.194 0.320 0.146 0.000 0.000 -0.000 3/11760 170.0 0.183 0.303 0.138 0.000 0.000 -0.000 3/11760 180.0 0.174 0.288 0.130 0.000 0.000 -0.000 3/11760 190.0 0.165 0.275 0.124 0.000 0.000 -0.000 3/11760 200.0 0.157 0.262 0.118 0.000 0.000 -0.000 3/11760 210.0 0.150 0.251 0.112 0.000 0.000 -0.000 3/11760 220.0 0.144 0.241 0.107 0.000 0.000 -0.000 3/11760 230.0 0.138 0.231 0.103 0.000 0.000 -0.000 3/11760 240.0 0.133 0.223 0.099 0.000 0.000 -0.000 3/11760 250.0 0.128 0.214 0.095 0.000 0.000 -0.000 3/11760 260.0 0.123 0.207 0.092 0.000 0.000 -0.000 3/11760 270.0 0.119 0.200 0.088 0.000 0.000 -0.000 3/11760 280.0 0.115 0.194 0.085 0.000 0.000 -0.000 3/11760 290.0 0.112 0.187 0.083 0.000 0.000 -0.000 3/11760 300.0 0.108 0.182 0.080 0.000 0.000 -0.000 3/11760 310.0 0.105 0.176 0.078 0.000 0.000 -0.000 3/11760 320.0 0.102 0.171 0.075 0.000 0.000 -0.000 3/11760 330.0 0.100 0.167 0.073 0.000 0.000 -0.000 3/11760 340.0 0.097 0.162 0.071 0.000 0.000 -0.000 3/11760 350.0 0.094 0.158 0.069 0.000 0.000 -0.000 3/11760 360.0 0.092 0.154 0.067 0.000 0.000 -0.000 3/11760 370.0 0.090 0.150 0.066 0.000 0.000 -0.000 3/11760 380.0 0.088 0.146 0.064 0.000 0.000 -0.000 3/11760 390.0 0.086 0.143 0.063 0.000 0.000 -0.000 3/11760 400.0 0.084 0.140 0.061 0.000 0.000 -0.000 3/11760 410.0 0.082 0.137 0.060 0.000 0.000 -0.000 3/11760 420.0 0.080 0.134 0.058 0.000 0.000 -0.000 3/11760 430.0 0.079 0.131 0.057 0.000 0.000 -0.000 3/11760 440.0 0.077 0.128 0.056 0.000 0.000 -0.000 3/11760 450.0 0.075 0.125 0.055 0.000 0.000 -0.000 3/11760 460.0 0.074 0.123 0.054 0.000 0.000 -0.000 3/11760 470.0 0.073 0.120 0.053 0.000 0.000 -0.000 3/11760 480.0 0.071 0.118 0.052 0.000 0.000 -0.000 3/11760 490.0 0.070 0.116 0.051 0.000 0.000 -0.000 3/11760 500.0 0.069 0.114 0.050 0.000 0.000 -0.000 3/11760 510.0 0.067 0.112 0.049 0.000 0.000 -0.000 3/11760 520.0 0.066 0.110 0.048 0.000 0.000 -0.000 3/11760 530.0 0.065 0.108 0.047 0.000 0.000 -0.000 3/11760 540.0 0.064 0.106 0.046 0.000 0.000 -0.000 3/11760 550.0 0.063 0.104 0.045 0.000 0.000 -0.000 3/11760 560.0 0.062 0.103 0.045 0.000 0.000 -0.000 3/11760 570.0 0.061 0.101 0.044 0.000 0.000 -0.000 3/11760 580.0 0.060 0.099 0.043 0.000 0.000 -0.000 3/11760 590.0 0.059 0.098 0.042 0.000 0.000 -0.000 3/11760 600.0 0.058 0.096 0.042 0.000 0.000 -0.000 3/11760 610.0 0.057 0.095 0.041 0.000 0.000 -0.000 3/11760 620.0 0.057 0.093 0.041 0.000 0.000 -0.000 3/11760 630.0 0.056 0.092 0.040 0.000 0.000 -0.000 3/11760 640.0 0.055 0.091 0.039 0.000 0.000 -0.000 3/11760 650.0 0.054 0.089 0.039 0.000 0.000 -0.000 3/11760 660.0 0.054 0.088 0.038 0.000 0.000 -0.000 3/11760 670.0 0.053 0.087 0.038 0.000 0.000 -0.000 3/11760 680.0 0.052 0.086 0.037 0.000 0.000 -0.000 3/11760 690.0 0.051 0.084 0.037 0.000 0.000 -0.000 3/11760 700.0 0.051 0.083 0.036 0.000 0.000 -0.000 3/11760 710.0 0.050 0.082 0.036 0.000 0.000 -0.000 3/11760 720.0 0.050 0.081 0.035 0.000 0.000 -0.000 3/11760 730.0 0.049 0.080 0.035 0.000 0.000 -0.000 3/11760 740.0 0.048 0.079 0.034 0.000 0.000 -0.000 3/11760 750.0 0.048 0.078 0.034 0.000 0.000 -0.000 3/11760 760.0 0.047 0.077 0.034 0.000 0.000 -0.000 3/11760 770.0 0.047 0.076 0.033 0.000 0.000 -0.000 3/11760 780.0 0.046 0.075 0.033 0.000 0.000 -0.000 3/11760 790.0 0.046 0.075 0.032 0.000 0.000 -0.000 3/11760 800.0 0.045 0.074 0.032 0.000 0.000 -0.000 3/11760 810.0 0.045 0.073 0.032 0.000 0.000 -0.000 3/11760 820.0 0.044 0.072 0.031 0.000 0.000 -0.000 3/11760 830.0 0.044 0.071 0.031 0.000 0.000 -0.000 3/11760 840.0 0.043 0.070 0.031 0.000 0.000 -0.000 3/11760 850.0 0.043 0.070 0.030 0.000 0.000 -0.000 3/11760 860.0 0.042 0.069 0.030 0.000 0.000 -0.000 3/11760 870.0 0.042 0.068 0.030 0.000 0.000 -0.000 3/11760 880.0 0.041 0.067 0.029 0.000 0.000 -0.000 3/11760 890.0 0.041 0.067 0.029 0.000 0.000 -0.000 3/11760 900.0 0.041 0.066 0.029 0.000 0.000 -0.000 3/11760 910.0 0.040 0.065 0.028 0.000 0.000 -0.000 3/11760 920.0 0.040 0.065 0.028 0.000 0.000 -0.000 3/11760 930.0 0.039 0.064 0.028 0.000 0.000 -0.000 3/11760 940.0 0.039 0.063 0.027 0.000 0.000 -0.000 3/11760 950.0 0.039 0.063 0.027 0.000 0.000 -0.000 3/11760 960.0 0.038 0.062 0.027 0.000 0.000 -0.000 3/11760 970.0 0.038 0.062 0.027 0.000 0.000 -0.000 3/11760 980.0 0.038 0.061 0.026 0.000 0.000 -0.000 3/11760 990.0 0.037 0.060 0.026 0.000 0.000 -0.000 3/11760 1000.0 0.037 0.060 0.026 0.000 0.000 -0.000 3/11760 Thermal conductivity related properties were written into "kappa-m574.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:05:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|