----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:54:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.647924419931181 0.000000000000000 0.000000000000000 b -3.323962209965591 5.757271430099331 0.000000000000000 c 0.000000000000000 0.000000000000000 9.839751140000001 Atomic positions (fractional): *1 O 0.75306563443240 0.76483042210900 0.38739875501758 15.999 2 O 0.01176478767660 0.76483042210900 0.61260124498242 15.999 3 O 0.23516957789100 0.98823521232340 0.38739875501758 15.999 4 O 0.01176478767660 0.24693436556760 0.11260124498242 15.999 5 O 0.23516957789100 0.98823521232340 0.11260124498242 15.999 6 O 0.75306563443240 0.76483042210900 0.11260124498242 15.999 7 O 0.23516957789100 0.24693436556760 0.88739875501758 15.999 8 O 0.75306563443240 0.98823521232340 0.88739875501758 15.999 *9 O 0.92294461538928 0.39448124209731 0.75000000000000 15.999 10 O 0.60551875790270 0.52846337329198 0.75000000000000 15.999 11 O 0.47153662670802 0.07705538461071 0.75000000000000 15.999 12 O 0.47153662670802 0.39448124209731 0.25000000000000 15.999 13 O 0.23516957789100 0.24693436556760 0.61260124498242 15.999 14 O 0.92294461538928 0.52846337329198 0.25000000000000 15.999 15 O 0.60551875790270 0.07705538461071 0.25000000000000 15.999 16 O 0.75306563443240 0.98823521232340 0.61260124498242 15.999 17 O 0.01176478767660 0.76483042210900 0.88739875501758 15.999 18 O 0.01176478767660 0.24693436556760 0.38739875501758 15.999 *19 Si 0.88669272057570 0.62353843895883 0.75000000000000 28.085 20 Si 0.88669272057570 0.26315428161686 0.25000000000000 28.085 21 Si 0.37646156104117 0.11330727942430 0.25000000000000 28.085 22 Si 0.37646156104117 0.26315428161686 0.75000000000000 28.085 23 Si 0.73684571838314 0.11330727942430 0.75000000000000 28.085 24 Si 0.73684571838314 0.62353843895883 0.25000000000000 28.085 *25 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 26 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *27 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 28 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.647924419931181 0.000000000000000 0.000000000000000 b -3.323962209965591 5.757271430099331 0.000000000000000 c 0.000000000000000 0.000000000000000 9.839751140000001 Atomic positions (fractional): *1 O 0.75306563443240 0.76483042210900 0.38739875501758 15.999 > 1 2 O 0.01176478767660 0.76483042210900 0.61260124498242 15.999 > 2 3 O 0.23516957789100 0.98823521232340 0.38739875501758 15.999 > 3 4 O 0.01176478767660 0.24693436556760 0.11260124498242 15.999 > 4 5 O 0.23516957789100 0.98823521232340 0.11260124498242 15.999 > 5 6 O 0.75306563443240 0.76483042210900 0.11260124498242 15.999 > 6 7 O 0.23516957789100 0.24693436556760 0.88739875501758 15.999 > 7 8 O 0.75306563443240 0.98823521232340 0.88739875501758 15.999 > 8 *9 O 0.92294461538928 0.39448124209731 0.75000000000000 15.999 > 9 10 O 0.60551875790270 0.52846337329198 0.75000000000000 15.999 > 10 11 O 0.47153662670802 0.07705538461071 0.75000000000000 15.999 > 11 12 O 0.47153662670802 0.39448124209731 0.25000000000000 15.999 > 12 13 O 0.23516957789100 0.24693436556760 0.61260124498242 15.999 > 13 14 O 0.92294461538928 0.52846337329198 0.25000000000000 15.999 > 14 15 O 0.60551875790270 0.07705538461071 0.25000000000000 15.999 > 15 16 O 0.75306563443240 0.98823521232340 0.61260124498242 15.999 > 16 17 O 0.01176478767660 0.76483042210900 0.88739875501758 15.999 > 17 18 O 0.01176478767660 0.24693436556760 0.38739875501758 15.999 > 18 *19 Si 0.88669272057570 0.62353843895883 0.75000000000000 28.085 > 19 20 Si 0.88669272057570 0.26315428161686 0.25000000000000 28.085 > 20 21 Si 0.37646156104117 0.11330727942430 0.25000000000000 28.085 > 21 22 Si 0.37646156104117 0.26315428161686 0.75000000000000 28.085 > 22 23 Si 0.73684571838314 0.11330727942430 0.75000000000000 28.085 > 23 24 Si 0.73684571838314 0.62353843895883 0.25000000000000 28.085 > 24 *25 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 25 26 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 26 *27 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 27 28 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.295848839862362 0.000000000000000 0.000000000000000 b -6.647924419931182 11.514542860198661 0.000000000000000 c 0.000000000000000 0.000000000000000 9.839751140000001 Atomic positions (fractional): *1 O 0.37653281721620 0.38241521105450 0.38739875501758 15.999 > 1 2 O 0.87653281721620 0.38241521105450 0.38739875501758 15.999 > 1 3 O 0.37653281721620 0.88241521105450 0.38739875501758 15.999 > 1 4 O 0.87653281721620 0.88241521105450 0.38739875501758 15.999 > 1 5 O 0.00588239383830 0.38241521105450 0.61260124498242 15.999 > 2 6 O 0.50588239383830 0.38241521105450 0.61260124498242 15.999 > 2 7 O 0.00588239383830 0.88241521105450 0.61260124498242 15.999 > 2 8 O 0.50588239383830 0.88241521105450 0.61260124498242 15.999 > 2 9 O 0.11758478894550 0.49411760616170 0.38739875501758 15.999 > 3 10 O 0.61758478894550 0.49411760616170 0.38739875501758 15.999 > 3 11 O 0.11758478894550 0.99411760616170 0.38739875501758 15.999 > 3 12 O 0.61758478894550 0.99411760616170 0.38739875501758 15.999 > 3 13 O 0.00588239383830 0.12346718278380 0.11260124498242 15.999 > 4 14 O 0.50588239383830 0.12346718278380 0.11260124498242 15.999 > 4 15 O 0.00588239383830 0.62346718278380 0.11260124498242 15.999 > 4 16 O 0.50588239383830 0.62346718278380 0.11260124498242 15.999 > 4 17 O 0.11758478894550 0.49411760616170 0.11260124498242 15.999 > 5 18 O 0.61758478894550 0.49411760616170 0.11260124498242 15.999 > 5 19 O 0.11758478894550 0.99411760616170 0.11260124498242 15.999 > 5 20 O 0.61758478894550 0.99411760616170 0.11260124498242 15.999 > 5 21 O 0.37653281721620 0.38241521105450 0.11260124498242 15.999 > 6 22 O 0.87653281721620 0.38241521105450 0.11260124498242 15.999 > 6 23 O 0.37653281721620 0.88241521105450 0.11260124498242 15.999 > 6 24 O 0.87653281721620 0.88241521105450 0.11260124498242 15.999 > 6 25 O 0.11758478894550 0.12346718278380 0.88739875501758 15.999 > 7 26 O 0.61758478894550 0.12346718278380 0.88739875501758 15.999 > 7 27 O 0.11758478894550 0.62346718278380 0.88739875501758 15.999 > 7 28 O 0.61758478894550 0.62346718278380 0.88739875501758 15.999 > 7 29 O 0.37653281721620 0.49411760616170 0.88739875501758 15.999 > 8 30 O 0.87653281721620 0.49411760616170 0.88739875501758 15.999 > 8 31 O 0.37653281721620 0.99411760616170 0.88739875501758 15.999 > 8 32 O 0.87653281721620 0.99411760616170 0.88739875501758 15.999 > 8 *33 O 0.46147230769464 0.19724062104865 0.75000000000000 15.999 > 9 34 O 0.96147230769464 0.19724062104865 0.75000000000000 15.999 > 9 35 O 0.46147230769464 0.69724062104865 0.75000000000000 15.999 > 9 36 O 0.96147230769464 0.69724062104865 0.75000000000000 15.999 > 9 37 O 0.30275937895135 0.26423168664599 0.75000000000000 15.999 > 10 38 O 0.80275937895135 0.26423168664599 0.75000000000000 15.999 > 10 39 O 0.30275937895135 0.76423168664599 0.75000000000000 15.999 > 10 40 O 0.80275937895135 0.76423168664599 0.75000000000000 15.999 > 10 41 O 0.23576831335401 0.03852769230536 0.75000000000000 15.999 > 11 42 O 0.73576831335401 0.03852769230536 0.75000000000000 15.999 > 11 43 O 0.23576831335401 0.53852769230536 0.75000000000000 15.999 > 11 44 O 0.73576831335401 0.53852769230536 0.75000000000000 15.999 > 11 45 O 0.23576831335401 0.19724062104865 0.25000000000000 15.999 > 12 46 O 0.73576831335401 0.19724062104865 0.25000000000000 15.999 > 12 47 O 0.23576831335401 0.69724062104865 0.25000000000000 15.999 > 12 48 O 0.73576831335401 0.69724062104865 0.25000000000000 15.999 > 12 49 O 0.11758478894550 0.12346718278380 0.61260124498242 15.999 > 13 50 O 0.61758478894550 0.12346718278380 0.61260124498242 15.999 > 13 51 O 0.11758478894550 0.62346718278380 0.61260124498242 15.999 > 13 52 O 0.61758478894550 0.62346718278380 0.61260124498242 15.999 > 13 53 O 0.46147230769464 0.26423168664599 0.25000000000000 15.999 > 14 54 O 0.96147230769464 0.26423168664599 0.25000000000000 15.999 > 14 55 O 0.46147230769464 0.76423168664599 0.25000000000000 15.999 > 14 56 O 0.96147230769464 0.76423168664599 0.25000000000000 15.999 > 14 57 O 0.30275937895135 0.03852769230536 0.25000000000000 15.999 > 15 58 O 0.80275937895135 0.03852769230536 0.25000000000000 15.999 > 15 59 O 0.30275937895135 0.53852769230536 0.25000000000000 15.999 > 15 60 O 0.80275937895135 0.53852769230536 0.25000000000000 15.999 > 15 61 O 0.37653281721620 0.49411760616170 0.61260124498242 15.999 > 16 62 O 0.87653281721620 0.49411760616170 0.61260124498242 15.999 > 16 63 O 0.37653281721620 0.99411760616170 0.61260124498242 15.999 > 16 64 O 0.87653281721620 0.99411760616170 0.61260124498242 15.999 > 16 65 O 0.00588239383830 0.38241521105450 0.88739875501758 15.999 > 17 66 O 0.50588239383830 0.38241521105450 0.88739875501758 15.999 > 17 67 O 0.00588239383830 0.88241521105450 0.88739875501758 15.999 > 17 68 O 0.50588239383830 0.88241521105450 0.88739875501758 15.999 > 17 69 O 0.00588239383830 0.12346718278380 0.38739875501758 15.999 > 18 70 O 0.50588239383830 0.12346718278380 0.38739875501758 15.999 > 18 71 O 0.00588239383830 0.62346718278380 0.38739875501758 15.999 > 18 72 O 0.50588239383830 0.62346718278380 0.38739875501758 15.999 > 18 *73 Si 0.44334636028785 0.31176921947942 0.75000000000000 28.085 > 19 74 Si 0.94334636028785 0.31176921947942 0.75000000000000 28.085 > 19 75 Si 0.44334636028785 0.81176921947942 0.75000000000000 28.085 > 19 76 Si 0.94334636028785 0.81176921947942 0.75000000000000 28.085 > 19 77 Si 0.44334636028785 0.13157714080843 0.25000000000000 28.085 > 20 78 Si 0.94334636028785 0.13157714080843 0.25000000000000 28.085 > 20 79 Si 0.44334636028785 0.63157714080843 0.25000000000000 28.085 > 20 80 Si 0.94334636028785 0.63157714080843 0.25000000000000 28.085 > 20 81 Si 0.18823078052058 0.05665363971215 0.25000000000000 28.085 > 21 82 Si 0.68823078052058 0.05665363971215 0.25000000000000 28.085 > 21 83 Si 0.18823078052058 0.55665363971215 0.25000000000000 28.085 > 21 84 Si 0.68823078052058 0.55665363971215 0.25000000000000 28.085 > 21 85 Si 0.18823078052058 0.13157714080843 0.75000000000000 28.085 > 22 86 Si 0.68823078052058 0.13157714080843 0.75000000000000 28.085 > 22 87 Si 0.18823078052058 0.63157714080843 0.75000000000000 28.085 > 22 88 Si 0.68823078052058 0.63157714080843 0.75000000000000 28.085 > 22 89 Si 0.36842285919157 0.05665363971215 0.75000000000000 28.085 > 23 90 Si 0.86842285919157 0.05665363971215 0.75000000000000 28.085 > 23 91 Si 0.36842285919157 0.55665363971215 0.75000000000000 28.085 > 23 92 Si 0.86842285919157 0.55665363971215 0.75000000000000 28.085 > 23 93 Si 0.36842285919157 0.31176921947942 0.25000000000000 28.085 > 24 94 Si 0.86842285919157 0.31176921947942 0.25000000000000 28.085 > 24 95 Si 0.36842285919157 0.81176921947942 0.25000000000000 28.085 > 24 96 Si 0.86842285919157 0.81176921947942 0.25000000000000 28.085 > 24 *97 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 25 98 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 25 99 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 25 100 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 25 101 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 26 102 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 26 103 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 26 104 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 26 *105 Ba 0.16666666666667 0.33333333333333 0.50000000000000 137.327 > 27 106 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 27 107 Ba 0.16666666666667 0.83333333333333 0.50000000000000 137.327 > 27 108 Ba 0.66666666666667 0.83333333333333 0.50000000000000 137.327 > 27 109 Ba 0.16666666666667 0.33333333333333 0.00000000000000 137.327 > 28 110 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 28 111 Ba 0.16666666666667 0.83333333333333 0.00000000000000 137.327 > 28 112 Ba 0.66666666666667 0.83333333333333 0.00000000000000 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3014525 0.0000000 0.0000000 0.0000000 3.3014525 0.0000000 0.0000000 0.0000000 3.5459442 -------------------------- Born effective charges -------------------------- 1 O -1.6431567 -0.5499933 -0.1241740 -0.4077796 -2.2282284 -0.9860503 -0.1897388 -1.2282402 -2.6558671 2 O -1.6431567 0.5499933 -0.1241740 0.4077796 -2.2282284 0.9860503 -0.1897388 1.2282402 -2.6558671 3 O -2.4966883 -0.0850071 0.9160316 0.0572066 -1.3746968 0.3854873 1.1585566 0.4498015 -2.6558671 4 O -1.6672326 0.4216798 0.7918576 0.5638935 -2.2041524 -0.6005630 0.9688178 -0.7784387 -2.6558671 5 O -2.4966883 -0.0850071 -0.9160316 0.0572066 -1.3746968 -0.3854873 -1.1585566 -0.4498015 -2.6558671 6 O -1.6431567 -0.5499933 0.1241740 -0.4077796 -2.2282284 0.9860503 0.1897388 1.2282402 -2.6558671 7 O -1.6672326 -0.4216798 0.7918576 -0.5638935 -2.2041524 0.6005630 0.9688178 0.7784387 -2.6558671 8 O -2.4966883 0.0850071 -0.9160316 -0.0572066 -1.3746968 0.3854873 -1.1585566 0.4498015 -2.6558671 9 O -1.5181301 0.6782843 0.0000000 0.3871333 -2.9441351 0.0000000 -0.0000000 -0.0000000 -1.2772021 10 O -2.1262945 -0.7382572 0.0000000 -1.0294082 -2.3359707 0.0000000 -0.0000000 -0.0000000 -1.2772021 11 O -3.0489732 0.4966994 0.0000000 0.2055484 -1.4132920 0.0000000 -0.0000000 -0.0000000 -1.2772021 12 O -1.5181301 -0.6782843 0.0000000 -0.3871333 -2.9441351 0.0000000 -0.0000000 -0.0000000 -1.2772021 13 O -1.6672326 -0.4216798 -0.7918576 -0.5638935 -2.2041524 -0.6005630 -0.9688178 -0.7784387 -2.6558671 14 O -2.1262945 0.7382572 0.0000000 1.0294082 -2.3359707 0.0000000 -0.0000000 -0.0000000 -1.2772021 15 O -3.0489732 -0.4966994 0.0000000 -0.2055484 -1.4132920 0.0000000 -0.0000000 -0.0000000 -1.2772021 16 O -2.4966883 0.0850071 0.9160316 -0.0572066 -1.3746968 -0.3854873 1.1585566 -0.4498015 -2.6558671 17 O -1.6431567 0.5499933 0.1241740 0.4077796 -2.2282284 -0.9860503 0.1897388 -1.2282402 -2.6558671 18 O -1.6672326 0.4216798 -0.7918576 0.5638935 -2.2041524 0.6005630 -0.9688178 0.7784387 -2.6558671 19 Si 2.8448133 -0.2085987 0.0000000 0.4846803 4.0682232 0.0000000 -0.0000000 -0.0000000 3.8607679 20 Si 3.8819176 -0.1140922 0.0000000 -0.8073711 3.0311190 0.0000000 -0.0000000 -0.0000000 3.8607679 21 Si 3.6428239 0.9454119 0.0000000 0.2521330 3.2702126 0.0000000 -0.0000000 -0.0000000 3.8607679 22 Si 3.8819176 0.1140922 0.0000000 0.8073711 3.0311190 0.0000000 -0.0000000 -0.0000000 3.8607679 23 Si 3.6428239 -0.9454119 0.0000000 -0.2521330 3.2702126 0.0000000 -0.0000000 -0.0000000 3.8607679 24 Si 2.8448133 0.2085987 0.0000000 -0.4846803 4.0682232 0.0000000 -0.0000000 -0.0000000 3.8607679 25 Ti 4.8524429 0.0000000 0.0000000 -0.0000000 4.8524429 0.0000000 -0.0000000 -0.0000000 6.0318218 26 Ti 4.8524429 0.0000000 0.0000000 -0.0000000 4.8524429 0.0000000 -0.0000000 -0.0000000 6.0318218 27 Ba 3.0855552 0.0000000 0.0000000 -0.0000000 3.0855552 0.0000000 -0.0000000 -0.0000000 2.1526831 28 Ba 3.0855552 0.0000000 0.0000000 -0.0000000 3.0855552 0.0000000 -0.0000000 -0.0000000 2.1526831 ---------------------------------------------------------------------------- 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: 1274 Number of blocks in projector: 592 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 320 - Time: 1.599 Solver_block: 200 / 320 - Time: 1.572 Solver_block: 300 / 320 - Time: 1.567 Solver_block: 320 / 320 - Time: 0.396 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.174 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) 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: 1274 Number of blocks in projector: 592 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) 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 2026-01-07 21:55:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:55:12]------------------------- 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: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.647924419931181 0.000000000000000 0.000000000000000 b -3.323962209965591 5.757271430099331 0.000000000000000 c 0.000000000000000 0.000000000000000 9.839751140000001 Atomic positions (fractional): 1 O 0.75306563443240 0.76483042210900 0.38739875501758 15.999 2 O 0.01176478767660 0.76483042210900 0.61260124498242 15.999 3 O 0.23516957789100 0.98823521232340 0.38739875501758 15.999 4 O 0.01176478767660 0.24693436556760 0.11260124498242 15.999 5 O 0.23516957789100 0.98823521232340 0.11260124498242 15.999 6 O 0.75306563443240 0.76483042210900 0.11260124498242 15.999 7 O 0.23516957789100 0.24693436556760 0.88739875501758 15.999 8 O 0.75306563443240 0.98823521232340 0.88739875501758 15.999 9 O 0.92294461538928 0.39448124209731 0.75000000000000 15.999 10 O 0.60551875790270 0.52846337329198 0.75000000000000 15.999 11 O 0.47153662670802 0.07705538461071 0.75000000000000 15.999 12 O 0.47153662670802 0.39448124209731 0.25000000000000 15.999 13 O 0.23516957789100 0.24693436556760 0.61260124498242 15.999 14 O 0.92294461538928 0.52846337329198 0.25000000000000 15.999 15 O 0.60551875790270 0.07705538461071 0.25000000000000 15.999 16 O 0.75306563443240 0.98823521232340 0.61260124498242 15.999 17 O 0.01176478767660 0.76483042210900 0.88739875501758 15.999 18 O 0.01176478767660 0.24693436556760 0.38739875501758 15.999 19 Si 0.88669272057570 0.62353843895883 0.75000000000000 28.085 20 Si 0.88669272057570 0.26315428161686 0.25000000000000 28.085 21 Si 0.37646156104117 0.11330727942430 0.25000000000000 28.085 22 Si 0.37646156104117 0.26315428161686 0.75000000000000 28.085 23 Si 0.73684571838314 0.11330727942430 0.75000000000000 28.085 24 Si 0.73684571838314 0.62353843895883 0.25000000000000 28.085 25 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 26 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 27 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 28 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.295848839862362 0.000000000000000 0.000000000000000 b -6.647924419931182 11.514542860198661 0.000000000000000 c 0.000000000000000 0.000000000000000 9.839751140000001 Atomic positions (fractional): 1 O 0.37653281721620 0.38241521105450 0.38739875501758 15.999 > 1 2 O 0.87653281721620 0.38241521105450 0.38739875501758 15.999 > 1 3 O 0.37653281721620 0.88241521105450 0.38739875501758 15.999 > 1 4 O 0.87653281721620 0.88241521105450 0.38739875501758 15.999 > 1 5 O 0.00588239383830 0.38241521105450 0.61260124498242 15.999 > 5 6 O 0.50588239383830 0.38241521105450 0.61260124498242 15.999 > 5 7 O 0.00588239383830 0.88241521105450 0.61260124498242 15.999 > 5 8 O 0.50588239383830 0.88241521105450 0.61260124498242 15.999 > 5 9 O 0.11758478894550 0.49411760616170 0.38739875501758 15.999 > 9 10 O 0.61758478894550 0.49411760616170 0.38739875501758 15.999 > 9 11 O 0.11758478894550 0.99411760616170 0.38739875501758 15.999 > 9 12 O 0.61758478894550 0.99411760616170 0.38739875501758 15.999 > 9 13 O 0.00588239383830 0.12346718278380 0.11260124498242 15.999 > 13 14 O 0.50588239383830 0.12346718278380 0.11260124498242 15.999 > 13 15 O 0.00588239383830 0.62346718278380 0.11260124498242 15.999 > 13 16 O 0.50588239383830 0.62346718278380 0.11260124498242 15.999 > 13 17 O 0.11758478894550 0.49411760616170 0.11260124498242 15.999 > 17 18 O 0.61758478894550 0.49411760616170 0.11260124498242 15.999 > 17 19 O 0.11758478894550 0.99411760616170 0.11260124498242 15.999 > 17 20 O 0.61758478894550 0.99411760616170 0.11260124498242 15.999 > 17 21 O 0.37653281721620 0.38241521105450 0.11260124498242 15.999 > 21 22 O 0.87653281721620 0.38241521105450 0.11260124498242 15.999 > 21 23 O 0.37653281721620 0.88241521105450 0.11260124498242 15.999 > 21 24 O 0.87653281721620 0.88241521105450 0.11260124498242 15.999 > 21 25 O 0.11758478894550 0.12346718278380 0.88739875501758 15.999 > 25 26 O 0.61758478894550 0.12346718278380 0.88739875501758 15.999 > 25 27 O 0.11758478894550 0.62346718278380 0.88739875501758 15.999 > 25 28 O 0.61758478894550 0.62346718278380 0.88739875501758 15.999 > 25 29 O 0.37653281721620 0.49411760616170 0.88739875501758 15.999 > 29 30 O 0.87653281721620 0.49411760616170 0.88739875501758 15.999 > 29 31 O 0.37653281721620 0.99411760616170 0.88739875501758 15.999 > 29 32 O 0.87653281721620 0.99411760616170 0.88739875501758 15.999 > 29 33 O 0.46147230769464 0.19724062104865 0.75000000000000 15.999 > 33 34 O 0.96147230769464 0.19724062104865 0.75000000000000 15.999 > 33 35 O 0.46147230769464 0.69724062104865 0.75000000000000 15.999 > 33 36 O 0.96147230769464 0.69724062104865 0.75000000000000 15.999 > 33 37 O 0.30275937895135 0.26423168664599 0.75000000000000 15.999 > 37 38 O 0.80275937895135 0.26423168664599 0.75000000000000 15.999 > 37 39 O 0.30275937895135 0.76423168664599 0.75000000000000 15.999 > 37 40 O 0.80275937895135 0.76423168664599 0.75000000000000 15.999 > 37 41 O 0.23576831335401 0.03852769230536 0.75000000000000 15.999 > 41 42 O 0.73576831335401 0.03852769230536 0.75000000000000 15.999 > 41 43 O 0.23576831335401 0.53852769230536 0.75000000000000 15.999 > 41 44 O 0.73576831335401 0.53852769230536 0.75000000000000 15.999 > 41 45 O 0.23576831335401 0.19724062104865 0.25000000000000 15.999 > 45 46 O 0.73576831335401 0.19724062104865 0.25000000000000 15.999 > 45 47 O 0.23576831335401 0.69724062104865 0.25000000000000 15.999 > 45 48 O 0.73576831335401 0.69724062104865 0.25000000000000 15.999 > 45 49 O 0.11758478894550 0.12346718278380 0.61260124498242 15.999 > 49 50 O 0.61758478894550 0.12346718278380 0.61260124498242 15.999 > 49 51 O 0.11758478894550 0.62346718278380 0.61260124498242 15.999 > 49 52 O 0.61758478894550 0.62346718278380 0.61260124498242 15.999 > 49 53 O 0.46147230769464 0.26423168664599 0.25000000000000 15.999 > 53 54 O 0.96147230769464 0.26423168664599 0.25000000000000 15.999 > 53 55 O 0.46147230769464 0.76423168664599 0.25000000000000 15.999 > 53 56 O 0.96147230769464 0.76423168664599 0.25000000000000 15.999 > 53 57 O 0.30275937895135 0.03852769230536 0.25000000000000 15.999 > 57 58 O 0.80275937895135 0.03852769230536 0.25000000000000 15.999 > 57 59 O 0.30275937895135 0.53852769230536 0.25000000000000 15.999 > 57 60 O 0.80275937895135 0.53852769230536 0.25000000000000 15.999 > 57 61 O 0.37653281721620 0.49411760616170 0.61260124498242 15.999 > 61 62 O 0.87653281721620 0.49411760616170 0.61260124498242 15.999 > 61 63 O 0.37653281721620 0.99411760616170 0.61260124498242 15.999 > 61 64 O 0.87653281721620 0.99411760616170 0.61260124498242 15.999 > 61 65 O 0.00588239383830 0.38241521105450 0.88739875501758 15.999 > 65 66 O 0.50588239383830 0.38241521105450 0.88739875501758 15.999 > 65 67 O 0.00588239383830 0.88241521105450 0.88739875501758 15.999 > 65 68 O 0.50588239383830 0.88241521105450 0.88739875501758 15.999 > 65 69 O 0.00588239383830 0.12346718278380 0.38739875501758 15.999 > 69 70 O 0.50588239383830 0.12346718278380 0.38739875501758 15.999 > 69 71 O 0.00588239383830 0.62346718278380 0.38739875501758 15.999 > 69 72 O 0.50588239383830 0.62346718278380 0.38739875501758 15.999 > 69 73 Si 0.44334636028785 0.31176921947942 0.75000000000000 28.085 > 73 74 Si 0.94334636028785 0.31176921947942 0.75000000000000 28.085 > 73 75 Si 0.44334636028785 0.81176921947942 0.75000000000000 28.085 > 73 76 Si 0.94334636028785 0.81176921947942 0.75000000000000 28.085 > 73 77 Si 0.44334636028785 0.13157714080843 0.25000000000000 28.085 > 77 78 Si 0.94334636028785 0.13157714080843 0.25000000000000 28.085 > 77 79 Si 0.44334636028785 0.63157714080843 0.25000000000000 28.085 > 77 80 Si 0.94334636028785 0.63157714080843 0.25000000000000 28.085 > 77 81 Si 0.18823078052058 0.05665363971215 0.25000000000000 28.085 > 81 82 Si 0.68823078052058 0.05665363971215 0.25000000000000 28.085 > 81 83 Si 0.18823078052058 0.55665363971215 0.25000000000000 28.085 > 81 84 Si 0.68823078052058 0.55665363971215 0.25000000000000 28.085 > 81 85 Si 0.18823078052058 0.13157714080843 0.75000000000000 28.085 > 85 86 Si 0.68823078052058 0.13157714080843 0.75000000000000 28.085 > 85 87 Si 0.18823078052058 0.63157714080843 0.75000000000000 28.085 > 85 88 Si 0.68823078052058 0.63157714080843 0.75000000000000 28.085 > 85 89 Si 0.36842285919157 0.05665363971215 0.75000000000000 28.085 > 89 90 Si 0.86842285919157 0.05665363971215 0.75000000000000 28.085 > 89 91 Si 0.36842285919157 0.55665363971215 0.75000000000000 28.085 > 89 92 Si 0.86842285919157 0.55665363971215 0.75000000000000 28.085 > 89 93 Si 0.36842285919157 0.31176921947942 0.25000000000000 28.085 > 93 94 Si 0.86842285919157 0.31176921947942 0.25000000000000 28.085 > 93 95 Si 0.36842285919157 0.81176921947942 0.25000000000000 28.085 > 93 96 Si 0.86842285919157 0.81176921947942 0.25000000000000 28.085 > 93 97 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 97 98 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 97 99 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 97 100 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 97 101 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 101 102 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 101 103 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 101 104 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 101 105 Ba 0.16666666666667 0.33333333333333 0.50000000000000 137.327 > 105 106 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 105 107 Ba 0.16666666666667 0.83333333333333 0.50000000000000 137.327 > 105 108 Ba 0.66666666666667 0.83333333333333 0.50000000000000 137.327 > 105 109 Ba 0.16666666666667 0.33333333333333 0.00000000000000 137.327 > 109 110 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 109 111 Ba 0.16666666666667 0.83333333333333 0.00000000000000 137.327 > 109 112 Ba 0.66666666666667 0.83333333333333 0.00000000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3014525 0.0000000 0.0000000 0.0000000 3.3014525 0.0000000 0.0000000 0.0000000 3.5459442 -------------------------- Born effective charges -------------------------- 1 O -1.6431567 -0.5499933 -0.1241740 -0.4077796 -2.2282284 -0.9860503 -0.1897388 -1.2282402 -2.6558671 2 O -1.6431567 0.5499933 -0.1241740 0.4077796 -2.2282284 0.9860503 -0.1897388 1.2282402 -2.6558671 3 O -2.4966883 -0.0850071 0.9160316 0.0572066 -1.3746968 0.3854873 1.1585566 0.4498015 -2.6558671 4 O -1.6672326 0.4216798 0.7918576 0.5638935 -2.2041524 -0.6005630 0.9688178 -0.7784387 -2.6558671 5 O -2.4966883 -0.0850071 -0.9160316 0.0572066 -1.3746968 -0.3854873 -1.1585566 -0.4498015 -2.6558671 6 O -1.6431567 -0.5499933 0.1241740 -0.4077796 -2.2282284 0.9860503 0.1897388 1.2282402 -2.6558671 7 O -1.6672326 -0.4216798 0.7918576 -0.5638935 -2.2041524 0.6005630 0.9688178 0.7784387 -2.6558671 8 O -2.4966883 0.0850071 -0.9160316 -0.0572066 -1.3746968 0.3854873 -1.1585566 0.4498015 -2.6558671 9 O -1.5181301 0.6782843 0.0000000 0.3871333 -2.9441351 0.0000000 -0.0000000 -0.0000000 -1.2772021 10 O -2.1262945 -0.7382572 0.0000000 -1.0294082 -2.3359707 0.0000000 -0.0000000 -0.0000000 -1.2772021 11 O -3.0489732 0.4966994 0.0000000 0.2055484 -1.4132920 0.0000000 -0.0000000 -0.0000000 -1.2772021 12 O -1.5181301 -0.6782843 0.0000000 -0.3871333 -2.9441351 0.0000000 -0.0000000 -0.0000000 -1.2772021 13 O -1.6672326 -0.4216798 -0.7918576 -0.5638935 -2.2041524 -0.6005630 -0.9688178 -0.7784387 -2.6558671 14 O -2.1262945 0.7382572 0.0000000 1.0294082 -2.3359707 0.0000000 -0.0000000 -0.0000000 -1.2772021 15 O -3.0489732 -0.4966994 0.0000000 -0.2055484 -1.4132920 0.0000000 -0.0000000 -0.0000000 -1.2772021 16 O -2.4966883 0.0850071 0.9160316 -0.0572066 -1.3746968 -0.3854873 1.1585566 -0.4498015 -2.6558671 17 O -1.6431567 0.5499933 0.1241740 0.4077796 -2.2282284 -0.9860503 0.1897388 -1.2282402 -2.6558671 18 O -1.6672326 0.4216798 -0.7918576 0.5638935 -2.2041524 0.6005630 -0.9688178 0.7784387 -2.6558671 19 Si 2.8448133 -0.2085987 0.0000000 0.4846803 4.0682232 0.0000000 -0.0000000 -0.0000000 3.8607679 20 Si 3.8819176 -0.1140922 0.0000000 -0.8073711 3.0311190 0.0000000 -0.0000000 -0.0000000 3.8607679 21 Si 3.6428239 0.9454119 0.0000000 0.2521330 3.2702126 0.0000000 -0.0000000 -0.0000000 3.8607679 22 Si 3.8819176 0.1140922 0.0000000 0.8073711 3.0311190 0.0000000 -0.0000000 -0.0000000 3.8607679 23 Si 3.6428239 -0.9454119 0.0000000 -0.2521330 3.2702126 0.0000000 -0.0000000 -0.0000000 3.8607679 24 Si 2.8448133 0.2085987 0.0000000 -0.4846803 4.0682232 0.0000000 -0.0000000 -0.0000000 3.8607679 25 Ti 4.8524429 0.0000000 0.0000000 -0.0000000 4.8524429 0.0000000 -0.0000000 -0.0000000 6.0318218 26 Ti 4.8524429 0.0000000 0.0000000 -0.0000000 4.8524429 0.0000000 -0.0000000 -0.0000000 6.0318218 27 Ba 3.0855552 0.0000000 0.0000000 -0.0000000 3.0855552 0.0000000 -0.0000000 -0.0000000 2.1526831 28 Ba 3.0855552 0.0000000 0.0000000 -0.0000000 3.0855552 0.0000000 -0.0000000 -0.0000000 2.1526831 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000305 (xxx) 0.00000305 (xxx) 0.00000305 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000129 (xy) 0.00000129 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:55:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:55:33]------------------------- 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: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.647924419931181 0.000000000000000 0.000000000000000 b -3.323962209965591 5.757271430099331 0.000000000000000 c 0.000000000000000 0.000000000000000 9.839751140000001 Atomic positions (fractional): 1 O 0.75306563443240 0.76483042210900 0.38739875501758 15.999 2 O 0.01176478767660 0.76483042210900 0.61260124498242 15.999 3 O 0.23516957789100 0.98823521232340 0.38739875501758 15.999 4 O 0.01176478767660 0.24693436556760 0.11260124498242 15.999 5 O 0.23516957789100 0.98823521232340 0.11260124498242 15.999 6 O 0.75306563443240 0.76483042210900 0.11260124498242 15.999 7 O 0.23516957789100 0.24693436556760 0.88739875501758 15.999 8 O 0.75306563443240 0.98823521232340 0.88739875501758 15.999 9 O 0.92294461538928 0.39448124209731 0.75000000000000 15.999 10 O 0.60551875790270 0.52846337329198 0.75000000000000 15.999 11 O 0.47153662670802 0.07705538461071 0.75000000000000 15.999 12 O 0.47153662670802 0.39448124209731 0.25000000000000 15.999 13 O 0.23516957789100 0.24693436556760 0.61260124498242 15.999 14 O 0.92294461538928 0.52846337329198 0.25000000000000 15.999 15 O 0.60551875790270 0.07705538461071 0.25000000000000 15.999 16 O 0.75306563443240 0.98823521232340 0.61260124498242 15.999 17 O 0.01176478767660 0.76483042210900 0.88739875501758 15.999 18 O 0.01176478767660 0.24693436556760 0.38739875501758 15.999 19 Si 0.88669272057570 0.62353843895883 0.75000000000000 28.085 20 Si 0.88669272057570 0.26315428161686 0.25000000000000 28.085 21 Si 0.37646156104117 0.11330727942430 0.25000000000000 28.085 22 Si 0.37646156104117 0.26315428161686 0.75000000000000 28.085 23 Si 0.73684571838314 0.11330727942430 0.75000000000000 28.085 24 Si 0.73684571838314 0.62353843895883 0.25000000000000 28.085 25 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 26 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 27 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 28 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.295848839862362 0.000000000000000 0.000000000000000 b -6.647924419931182 11.514542860198661 0.000000000000000 c 0.000000000000000 0.000000000000000 9.839751140000001 Atomic positions (fractional): 1 O 0.37653281721620 0.38241521105450 0.38739875501758 15.999 > 1 2 O 0.87653281721620 0.38241521105450 0.38739875501758 15.999 > 1 3 O 0.37653281721620 0.88241521105450 0.38739875501758 15.999 > 1 4 O 0.87653281721620 0.88241521105450 0.38739875501758 15.999 > 1 5 O 0.00588239383830 0.38241521105450 0.61260124498242 15.999 > 5 6 O 0.50588239383830 0.38241521105450 0.61260124498242 15.999 > 5 7 O 0.00588239383830 0.88241521105450 0.61260124498242 15.999 > 5 8 O 0.50588239383830 0.88241521105450 0.61260124498242 15.999 > 5 9 O 0.11758478894550 0.49411760616170 0.38739875501758 15.999 > 9 10 O 0.61758478894550 0.49411760616170 0.38739875501758 15.999 > 9 11 O 0.11758478894550 0.99411760616170 0.38739875501758 15.999 > 9 12 O 0.61758478894550 0.99411760616170 0.38739875501758 15.999 > 9 13 O 0.00588239383830 0.12346718278380 0.11260124498242 15.999 > 13 14 O 0.50588239383830 0.12346718278380 0.11260124498242 15.999 > 13 15 O 0.00588239383830 0.62346718278380 0.11260124498242 15.999 > 13 16 O 0.50588239383830 0.62346718278380 0.11260124498242 15.999 > 13 17 O 0.11758478894550 0.49411760616170 0.11260124498242 15.999 > 17 18 O 0.61758478894550 0.49411760616170 0.11260124498242 15.999 > 17 19 O 0.11758478894550 0.99411760616170 0.11260124498242 15.999 > 17 20 O 0.61758478894550 0.99411760616170 0.11260124498242 15.999 > 17 21 O 0.37653281721620 0.38241521105450 0.11260124498242 15.999 > 21 22 O 0.87653281721620 0.38241521105450 0.11260124498242 15.999 > 21 23 O 0.37653281721620 0.88241521105450 0.11260124498242 15.999 > 21 24 O 0.87653281721620 0.88241521105450 0.11260124498242 15.999 > 21 25 O 0.11758478894550 0.12346718278380 0.88739875501758 15.999 > 25 26 O 0.61758478894550 0.12346718278380 0.88739875501758 15.999 > 25 27 O 0.11758478894550 0.62346718278380 0.88739875501758 15.999 > 25 28 O 0.61758478894550 0.62346718278380 0.88739875501758 15.999 > 25 29 O 0.37653281721620 0.49411760616170 0.88739875501758 15.999 > 29 30 O 0.87653281721620 0.49411760616170 0.88739875501758 15.999 > 29 31 O 0.37653281721620 0.99411760616170 0.88739875501758 15.999 > 29 32 O 0.87653281721620 0.99411760616170 0.88739875501758 15.999 > 29 33 O 0.46147230769464 0.19724062104865 0.75000000000000 15.999 > 33 34 O 0.96147230769464 0.19724062104865 0.75000000000000 15.999 > 33 35 O 0.46147230769464 0.69724062104865 0.75000000000000 15.999 > 33 36 O 0.96147230769464 0.69724062104865 0.75000000000000 15.999 > 33 37 O 0.30275937895135 0.26423168664599 0.75000000000000 15.999 > 37 38 O 0.80275937895135 0.26423168664599 0.75000000000000 15.999 > 37 39 O 0.30275937895135 0.76423168664599 0.75000000000000 15.999 > 37 40 O 0.80275937895135 0.76423168664599 0.75000000000000 15.999 > 37 41 O 0.23576831335401 0.03852769230536 0.75000000000000 15.999 > 41 42 O 0.73576831335401 0.03852769230536 0.75000000000000 15.999 > 41 43 O 0.23576831335401 0.53852769230536 0.75000000000000 15.999 > 41 44 O 0.73576831335401 0.53852769230536 0.75000000000000 15.999 > 41 45 O 0.23576831335401 0.19724062104865 0.25000000000000 15.999 > 45 46 O 0.73576831335401 0.19724062104865 0.25000000000000 15.999 > 45 47 O 0.23576831335401 0.69724062104865 0.25000000000000 15.999 > 45 48 O 0.73576831335401 0.69724062104865 0.25000000000000 15.999 > 45 49 O 0.11758478894550 0.12346718278380 0.61260124498242 15.999 > 49 50 O 0.61758478894550 0.12346718278380 0.61260124498242 15.999 > 49 51 O 0.11758478894550 0.62346718278380 0.61260124498242 15.999 > 49 52 O 0.61758478894550 0.62346718278380 0.61260124498242 15.999 > 49 53 O 0.46147230769464 0.26423168664599 0.25000000000000 15.999 > 53 54 O 0.96147230769464 0.26423168664599 0.25000000000000 15.999 > 53 55 O 0.46147230769464 0.76423168664599 0.25000000000000 15.999 > 53 56 O 0.96147230769464 0.76423168664599 0.25000000000000 15.999 > 53 57 O 0.30275937895135 0.03852769230536 0.25000000000000 15.999 > 57 58 O 0.80275937895135 0.03852769230536 0.25000000000000 15.999 > 57 59 O 0.30275937895135 0.53852769230536 0.25000000000000 15.999 > 57 60 O 0.80275937895135 0.53852769230536 0.25000000000000 15.999 > 57 61 O 0.37653281721620 0.49411760616170 0.61260124498242 15.999 > 61 62 O 0.87653281721620 0.49411760616170 0.61260124498242 15.999 > 61 63 O 0.37653281721620 0.99411760616170 0.61260124498242 15.999 > 61 64 O 0.87653281721620 0.99411760616170 0.61260124498242 15.999 > 61 65 O 0.00588239383830 0.38241521105450 0.88739875501758 15.999 > 65 66 O 0.50588239383830 0.38241521105450 0.88739875501758 15.999 > 65 67 O 0.00588239383830 0.88241521105450 0.88739875501758 15.999 > 65 68 O 0.50588239383830 0.88241521105450 0.88739875501758 15.999 > 65 69 O 0.00588239383830 0.12346718278380 0.38739875501758 15.999 > 69 70 O 0.50588239383830 0.12346718278380 0.38739875501758 15.999 > 69 71 O 0.00588239383830 0.62346718278380 0.38739875501758 15.999 > 69 72 O 0.50588239383830 0.62346718278380 0.38739875501758 15.999 > 69 73 Si 0.44334636028785 0.31176921947942 0.75000000000000 28.085 > 73 74 Si 0.94334636028785 0.31176921947942 0.75000000000000 28.085 > 73 75 Si 0.44334636028785 0.81176921947942 0.75000000000000 28.085 > 73 76 Si 0.94334636028785 0.81176921947942 0.75000000000000 28.085 > 73 77 Si 0.44334636028785 0.13157714080843 0.25000000000000 28.085 > 77 78 Si 0.94334636028785 0.13157714080843 0.25000000000000 28.085 > 77 79 Si 0.44334636028785 0.63157714080843 0.25000000000000 28.085 > 77 80 Si 0.94334636028785 0.63157714080843 0.25000000000000 28.085 > 77 81 Si 0.18823078052058 0.05665363971215 0.25000000000000 28.085 > 81 82 Si 0.68823078052058 0.05665363971215 0.25000000000000 28.085 > 81 83 Si 0.18823078052058 0.55665363971215 0.25000000000000 28.085 > 81 84 Si 0.68823078052058 0.55665363971215 0.25000000000000 28.085 > 81 85 Si 0.18823078052058 0.13157714080843 0.75000000000000 28.085 > 85 86 Si 0.68823078052058 0.13157714080843 0.75000000000000 28.085 > 85 87 Si 0.18823078052058 0.63157714080843 0.75000000000000 28.085 > 85 88 Si 0.68823078052058 0.63157714080843 0.75000000000000 28.085 > 85 89 Si 0.36842285919157 0.05665363971215 0.75000000000000 28.085 > 89 90 Si 0.86842285919157 0.05665363971215 0.75000000000000 28.085 > 89 91 Si 0.36842285919157 0.55665363971215 0.75000000000000 28.085 > 89 92 Si 0.86842285919157 0.55665363971215 0.75000000000000 28.085 > 89 93 Si 0.36842285919157 0.31176921947942 0.25000000000000 28.085 > 93 94 Si 0.86842285919157 0.31176921947942 0.25000000000000 28.085 > 93 95 Si 0.36842285919157 0.81176921947942 0.25000000000000 28.085 > 93 96 Si 0.86842285919157 0.81176921947942 0.25000000000000 28.085 > 93 97 Ti 0.00000000000000 0.00000000000000 0.50000000000000 47.867 > 97 98 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 97 99 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 97 100 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 97 101 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 101 102 Ti 0.50000000000000 0.00000000000000 0.00000000000000 47.867 > 101 103 Ti 0.00000000000000 0.50000000000000 0.00000000000000 47.867 > 101 104 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 101 105 Ba 0.16666666666667 0.33333333333333 0.50000000000000 137.327 > 105 106 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 105 107 Ba 0.16666666666667 0.83333333333333 0.50000000000000 137.327 > 105 108 Ba 0.66666666666667 0.83333333333333 0.50000000000000 137.327 > 105 109 Ba 0.16666666666667 0.33333333333333 0.00000000000000 137.327 > 109 110 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 109 111 Ba 0.16666666666667 0.83333333333333 0.00000000000000 137.327 > 109 112 Ba 0.66666666666667 0.83333333333333 0.00000000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3014525 0.0000000 0.0000000 0.0000000 3.3014525 0.0000000 0.0000000 0.0000000 3.5459442 -------------------------- Born effective charges -------------------------- 1 O -1.6431567 -0.5499933 -0.1241740 -0.4077796 -2.2282284 -0.9860503 -0.1897388 -1.2282402 -2.6558671 2 O -1.6431567 0.5499933 -0.1241740 0.4077796 -2.2282284 0.9860503 -0.1897388 1.2282402 -2.6558671 3 O -2.4966883 -0.0850071 0.9160316 0.0572066 -1.3746968 0.3854873 1.1585566 0.4498015 -2.6558671 4 O -1.6672326 0.4216798 0.7918576 0.5638935 -2.2041524 -0.6005630 0.9688178 -0.7784387 -2.6558671 5 O -2.4966883 -0.0850071 -0.9160316 0.0572066 -1.3746968 -0.3854873 -1.1585566 -0.4498015 -2.6558671 6 O -1.6431567 -0.5499933 0.1241740 -0.4077796 -2.2282284 0.9860503 0.1897388 1.2282402 -2.6558671 7 O -1.6672326 -0.4216798 0.7918576 -0.5638935 -2.2041524 0.6005630 0.9688178 0.7784387 -2.6558671 8 O -2.4966883 0.0850071 -0.9160316 -0.0572066 -1.3746968 0.3854873 -1.1585566 0.4498015 -2.6558671 9 O -1.5181301 0.6782843 0.0000000 0.3871333 -2.9441351 0.0000000 -0.0000000 -0.0000000 -1.2772021 10 O -2.1262945 -0.7382572 0.0000000 -1.0294082 -2.3359707 0.0000000 -0.0000000 -0.0000000 -1.2772021 11 O -3.0489732 0.4966994 0.0000000 0.2055484 -1.4132920 0.0000000 -0.0000000 -0.0000000 -1.2772021 12 O -1.5181301 -0.6782843 0.0000000 -0.3871333 -2.9441351 0.0000000 -0.0000000 -0.0000000 -1.2772021 13 O -1.6672326 -0.4216798 -0.7918576 -0.5638935 -2.2041524 -0.6005630 -0.9688178 -0.7784387 -2.6558671 14 O -2.1262945 0.7382572 0.0000000 1.0294082 -2.3359707 0.0000000 -0.0000000 -0.0000000 -1.2772021 15 O -3.0489732 -0.4966994 0.0000000 -0.2055484 -1.4132920 0.0000000 -0.0000000 -0.0000000 -1.2772021 16 O -2.4966883 0.0850071 0.9160316 -0.0572066 -1.3746968 -0.3854873 1.1585566 -0.4498015 -2.6558671 17 O -1.6431567 0.5499933 0.1241740 0.4077796 -2.2282284 -0.9860503 0.1897388 -1.2282402 -2.6558671 18 O -1.6672326 0.4216798 -0.7918576 0.5638935 -2.2041524 0.6005630 -0.9688178 0.7784387 -2.6558671 19 Si 2.8448133 -0.2085987 0.0000000 0.4846803 4.0682232 0.0000000 -0.0000000 -0.0000000 3.8607679 20 Si 3.8819176 -0.1140922 0.0000000 -0.8073711 3.0311190 0.0000000 -0.0000000 -0.0000000 3.8607679 21 Si 3.6428239 0.9454119 0.0000000 0.2521330 3.2702126 0.0000000 -0.0000000 -0.0000000 3.8607679 22 Si 3.8819176 0.1140922 0.0000000 0.8073711 3.0311190 0.0000000 -0.0000000 -0.0000000 3.8607679 23 Si 3.6428239 -0.9454119 0.0000000 -0.2521330 3.2702126 0.0000000 -0.0000000 -0.0000000 3.8607679 24 Si 2.8448133 0.2085987 0.0000000 -0.4846803 4.0682232 0.0000000 -0.0000000 -0.0000000 3.8607679 25 Ti 4.8524429 0.0000000 0.0000000 -0.0000000 4.8524429 0.0000000 -0.0000000 -0.0000000 6.0318218 26 Ti 4.8524429 0.0000000 0.0000000 -0.0000000 4.8524429 0.0000000 -0.0000000 -0.0000000 6.0318218 27 Ba 3.0855552 0.0000000 0.0000000 -0.0000000 3.0855552 0.0000000 -0.0000000 -0.0000000 2.1526831 28 Ba 3.0855552 0.0000000 0.0000000 -0.0000000 3.0855552 0.0000000 -0.0000000 -0.0000000 2.1526831 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000305 (xxx) 0.00000305 (xxx) 0.00000305 (xxx) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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 ... [ 9 9 5 ] 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: 0.58, Number of G-points: 299, 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 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 1.959 ( 0.000 -0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 -0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 -0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 -0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 -0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.734 ( 0.000 -0.000 0.000) 0.000 5.805 ( 0.000 -0.000 0.000) 0.000 6.333 ( 0.000 -0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 -0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 7.512 ( 0.000 -0.000 0.000) 0.000 7.512 ( 0.000 -0.000 0.000) 0.000 7.584 ( 0.000 -0.000 0.000) 0.000 8.098 ( 0.000 0.000 0.000) 0.000 8.194 ( 0.000 -0.000 0.000) 0.000 8.194 ( 0.000 0.000 0.000) 0.000 8.746 ( 0.000 0.000 0.000) 0.000 9.040 ( 0.000 -0.000 0.000) 0.000 9.772 ( 0.000 0.000 0.000) 0.000 10.007 ( 0.000 -0.000 0.000) 0.000 10.007 ( 0.000 0.000 0.000) 0.000 10.145 ( 0.000 -0.000 0.000) 0.000 10.529 ( 0.000 0.000 0.000) 0.000 10.529 ( 0.000 -0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.664 ( 0.000 0.000 0.000) 0.000 10.807 ( 0.000 -0.000 0.000) 0.000 11.261 ( 0.000 -0.000 0.000) 0.000 11.261 ( 0.000 0.000 0.000) 0.000 11.323 ( 0.000 -0.000 0.000) 0.000 11.323 ( 0.000 0.000 0.000) 0.000 12.216 ( 0.000 0.000 0.000) 0.000 12.601 ( 0.000 -0.000 0.000) 0.000 12.601 ( 0.000 0.000 0.000) 0.000 13.876 ( 0.000 -0.000 0.000) 0.000 13.876 ( 0.000 0.000 0.000) 0.000 14.085 ( 0.000 0.000 0.000) 0.000 14.583 ( 0.000 0.000 0.000) 0.000 14.583 ( 0.000 -0.000 0.000) 0.000 15.354 ( 0.000 0.000 0.000) 0.000 15.719 ( 0.000 0.000 0.000) 0.000 15.719 ( 0.000 -0.000 0.000) 0.000 16.277 ( 0.000 0.000 0.000) 0.000 16.295 ( 0.000 0.000 0.000) 0.000 16.437 ( 0.000 -0.000 0.000) 0.000 17.207 ( 0.000 0.000 0.000) 0.000 18.537 ( 0.000 -0.000 0.000) 0.000 19.143 ( 0.000 0.000 0.000) 0.000 21.749 ( 0.000 -0.000 0.000) 0.000 21.749 ( 0.000 0.000 0.000) 0.000 21.910 ( 0.000 -0.000 0.000) 0.000 21.910 ( 0.000 0.000 0.000) 0.000 26.923 ( 0.000 -0.000 0.000) 0.000 26.923 ( 0.000 0.000 0.000) 0.000 27.083 ( 0.000 -0.000 0.000) 0.000 27.271 ( 0.000 -0.000 0.000) 0.000 27.271 ( 0.000 0.000 0.000) 0.000 27.729 ( 0.000 0.000 0.000) 0.000 27.729 ( 0.000 -0.000 0.000) 0.000 28.006 ( 0.000 0.000 0.000) 0.000 28.006 ( 0.000 -0.000 0.000) 0.000 28.565 ( 0.000 -0.000 0.000) 0.000 28.737 ( 0.000 0.000 0.000) 0.000 29.754 ( 0.000 0.000 0.000) 0.000 30.036 ( 0.000 0.000 0.000) 0.000 30.036 ( 0.000 -0.000 0.000) 0.000 30.191 ( 0.000 0.000 0.000) 0.000 30.191 ( 0.000 -0.000 0.000) 0.000 30.890 ( 0.000 0.000 0.000) 0.000 33.169 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 30.245 17.462 0.000) 34.924 0.788 ( 33.330 19.243 0.000) 38.487 1.340 ( 57.399 33.140 0.000) 66.279 1.905 ( -8.139 -4.699 0.000) 9.398 1.990 ( 2.576 1.487 0.000) 2.975 2.163 ( -2.398 -1.385 0.000) 2.769 2.164 ( -2.355 -1.360 0.000) 2.720 3.294 ( 1.210 0.699 0.000) 1.397 3.625 ( -3.109 -1.795 0.000) 3.590 3.652 ( -0.633 -0.365 0.000) 0.731 3.801 ( -0.638 -0.368 0.000) 0.737 4.467 ( -0.023 -0.014 0.000) 0.027 4.506 ( -1.455 -0.840 0.000) 1.680 4.620 ( 5.495 3.172 0.000) 6.345 4.687 ( 0.439 0.253 0.000) 0.506 4.791 ( 1.653 0.955 0.000) 1.909 4.939 ( -20.144 -11.630 0.000) 23.260 5.533 ( -14.255 -8.230 0.000) 16.460 5.722 ( -0.507 -0.292 0.000) 0.585 5.765 ( -3.000 -1.732 0.000) 3.465 6.346 ( 0.211 0.122 0.000) 0.243 6.425 ( 3.668 2.118 0.000) 4.235 6.704 ( 11.856 6.845 0.000) 13.690 6.774 ( 18.401 10.624 0.000) 21.248 7.187 ( -18.393 -10.619 0.000) 21.238 7.540 ( 2.069 1.195 0.000) 2.389 7.839 ( 8.468 4.889 0.000) 9.778 8.081 ( -1.387 -0.801 0.000) 1.601 8.130 ( -6.237 -3.601 0.000) 7.201 8.195 ( -1.358 -0.784 0.000) 1.568 8.660 ( -7.185 -4.148 0.000) 8.297 8.921 ( -9.398 -5.426 0.000) 10.851 9.325 ( -26.448 -15.270 0.000) 30.540 9.544 ( -22.150 -12.789 0.000) 25.577 10.417 ( 5.741 3.314 0.000) 6.629 10.482 ( 12.917 7.457 0.000) 14.915 10.533 ( 0.129 0.074 0.000) 0.149 10.579 ( 3.960 2.286 0.000) 4.572 10.684 ( 2.453 1.416 0.000) 2.833 10.838 ( 2.802 1.618 0.000) 3.236 11.242 ( -1.381 -0.797 0.000) 1.595 11.267 ( 0.415 0.239 0.000) 0.479 11.284 ( 3.587 2.071 0.000) 4.142 11.470 ( 11.867 6.852 0.000) 13.703 11.680 ( 12.021 6.940 0.000) 13.881 12.104 ( -9.509 -5.490 0.000) 10.980 12.779 ( 15.193 8.772 0.000) 17.544 13.352 ( 1.920 1.108 0.000) 2.217 13.697 ( -8.481 -4.896 0.000) 9.793 14.340 ( 15.237 8.797 0.000) 17.594 14.621 ( 3.411 1.969 0.000) 3.938 14.624 ( 3.469 2.003 0.000) 4.005 15.111 ( -0.074 -0.043 0.000) 0.085 15.289 ( -5.756 -3.323 0.000) 6.647 15.720 ( 0.106 0.061 0.000) 0.123 15.764 ( 3.815 2.203 0.000) 4.405 16.248 ( -2.553 -1.474 0.000) 2.948 16.276 ( -1.831 -1.057 0.000) 2.114 16.413 ( -2.207 -1.274 0.000) 2.549 17.197 ( -0.848 -0.489 0.000) 0.979 18.548 ( 0.921 0.532 0.000) 1.064 19.031 ( -9.109 -5.259 0.000) 10.518 21.754 ( 0.238 0.137 0.000) 0.275 21.776 ( -1.414 -0.816 0.000) 1.632 21.860 ( -4.186 -2.417 0.000) 4.834 22.853 ( -4.220 -2.437 0.000) 4.873 26.910 ( -1.366 -0.789 0.000) 1.577 27.075 ( -0.678 -0.392 0.000) 0.783 27.164 ( -8.692 -5.018 0.000) 10.036 27.228 ( -0.427 -0.246 0.000) 0.493 27.730 ( 0.050 0.029 0.000) 0.058 27.738 ( 0.766 0.442 0.000) 0.885 28.012 ( 0.542 0.313 0.000) 0.625 28.030 ( 2.092 1.208 0.000) 2.416 28.410 ( 4.370 2.523 0.000) 5.046 28.570 ( 0.427 0.246 0.000) 0.493 28.756 ( 1.929 1.114 0.000) 2.227 29.685 ( -3.116 -1.799 0.000) 3.598 30.098 ( 0.837 0.483 0.000) 0.966 30.133 ( 4.044 2.335 0.000) 4.670 30.281 ( 8.764 5.060 0.000) 10.119 30.850 ( -3.583 -2.069 0.000) 4.137 32.194 ( -0.281 -0.162 0.000) 0.324 33.068 ( -8.579 -4.953 0.000) 9.907 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 9.066 5.235 0.000) 10.469 1.442 ( 24.548 14.173 0.000) 28.346 1.741 ( -0.657 -0.379 0.000) 0.758 2.057 ( 3.029 1.749 0.000) 3.497 2.094 ( -3.708 -2.141 0.000) 4.281 2.105 ( -1.499 -0.866 0.000) 1.731 2.441 ( 36.747 21.216 0.000) 42.432 3.327 ( 1.283 0.741 0.000) 1.482 3.528 ( -5.500 -3.176 0.000) 6.351 3.640 ( -0.448 -0.259 0.000) 0.517 3.877 ( 11.684 6.746 0.000) 13.492 3.988 ( -34.754 -20.065 0.000) 40.131 4.439 ( -2.550 -1.472 0.000) 2.944 4.699 ( 0.684 0.395 0.000) 0.790 4.802 ( 10.196 5.887 0.000) 11.774 4.843 ( 2.981 1.721 0.000) 3.442 4.953 ( 12.186 7.036 0.000) 14.071 5.217 ( -12.712 -7.339 0.000) 14.679 5.711 ( -0.840 -0.485 0.000) 0.970 5.714 ( -0.084 -0.049 0.000) 0.097 6.340 ( -0.622 -0.359 0.000) 0.718 6.493 ( 2.536 1.464 0.000) 2.929 6.777 ( -17.912 -10.341 0.000) 20.683 6.961 ( 9.822 5.671 0.000) 11.342 7.194 ( 17.761 10.255 0.000) 20.509 7.559 ( -2.331 -1.346 0.000) 2.691 7.928 ( -9.725 -5.615 0.000) 11.230 7.932 ( -0.433 -0.250 0.000) 0.500 8.042 ( -1.916 -1.106 0.000) 2.213 8.134 ( -4.692 -2.709 0.000) 5.418 8.463 ( -9.416 -5.436 0.000) 10.873 8.701 ( -9.210 -5.318 0.000) 10.635 8.782 ( -20.149 -11.633 0.000) 23.266 9.129 ( -14.892 -8.598 0.000) 17.196 10.421 ( -2.727 -1.574 0.000) 3.148 10.530 ( -0.385 -0.222 0.000) 0.444 10.660 ( 4.137 2.388 0.000) 4.776 10.671 ( 3.501 2.021 0.000) 4.043 10.744 ( 2.050 1.183 0.000) 2.367 10.925 ( 4.579 2.643 0.000) 5.287 11.218 ( -0.405 -0.234 0.000) 0.467 11.268 ( -0.578 -0.334 0.000) 0.668 11.348 ( 2.345 1.354 0.000) 2.708 11.749 ( 11.224 6.480 0.000) 12.960 11.830 ( -13.999 -8.082 0.000) 16.164 12.086 ( 22.119 12.771 0.000) 25.541 13.197 ( 19.007 10.973 0.000) 21.947 13.396 ( 1.649 0.952 0.000) 1.904 13.594 ( 0.978 0.564 0.000) 1.129 14.670 ( 13.536 7.815 0.000) 15.630 14.721 ( 4.824 2.785 0.000) 5.570 14.727 ( 5.728 3.307 0.000) 6.614 15.058 ( -9.098 -5.253 0.000) 10.506 15.165 ( -0.434 -0.251 0.000) 0.501 15.728 ( 0.833 0.481 0.000) 0.962 15.871 ( 5.318 3.070 0.000) 6.140 16.171 ( -4.087 -2.360 0.000) 4.720 16.206 ( -4.673 -2.698 0.000) 5.396 16.340 ( -4.310 -2.488 0.000) 4.977 17.171 ( -1.469 -0.848 0.000) 1.696 18.575 ( 1.416 0.818 0.000) 1.635 18.803 ( -9.630 -5.560 0.000) 11.119 21.678 ( -8.241 -4.758 0.000) 9.516 21.729 ( -2.673 -1.543 0.000) 3.087 21.809 ( 0.997 0.575 0.000) 1.151 22.733 ( -6.030 -3.482 0.000) 6.963 26.815 ( -8.906 -5.142 0.000) 10.284 26.981 ( -4.686 -2.706 0.000) 5.411 27.056 ( -0.993 -0.573 0.000) 1.147 27.219 ( -0.323 -0.187 0.000) 0.373 27.731 ( 0.040 0.023 0.000) 0.046 27.759 ( 1.029 0.594 0.000) 1.189 28.028 ( 0.815 0.470 0.000) 0.941 28.092 ( 3.201 1.848 0.000) 3.696 28.518 ( 4.312 2.490 0.000) 4.979 28.580 ( 0.410 0.237 0.000) 0.473 28.845 ( 6.544 3.778 0.000) 7.556 29.662 ( 0.908 0.524 0.000) 1.049 30.119 ( 0.837 0.483 0.000) 0.966 30.202 ( 2.922 1.687 0.000) 3.374 30.492 ( 8.237 4.755 0.000) 9.511 30.737 ( -6.304 -3.639 0.000) 7.279 32.182 ( -0.837 -0.483 0.000) 0.967 32.822 ( -12.501 -7.217 0.000) 14.434 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -16.134 -9.315 0.000) 18.629 1.821 ( -0.608 -0.351 0.000) 0.702 1.853 ( 11.967 6.909 0.000) 13.819 2.017 ( -2.601 -1.502 0.000) 3.004 2.118 ( 2.635 1.521 0.000) 3.042 2.247 ( 14.992 8.656 0.000) 17.312 2.842 ( 3.146 1.817 0.000) 3.633 3.227 ( -31.123 -17.969 0.000) 35.937 3.334 ( -0.632 -0.365 0.000) 0.730 3.384 ( -7.282 -4.204 0.000) 8.408 3.635 ( -0.193 -0.112 0.000) 0.223 4.361 ( -4.041 -2.333 0.000) 4.667 4.441 ( 34.191 19.740 0.000) 39.480 4.717 ( 0.785 0.453 0.000) 0.907 4.923 ( 4.837 2.793 0.000) 5.585 4.979 ( -3.958 -2.285 0.000) 4.571 5.065 ( 8.028 4.635 0.000) 9.270 5.224 ( 10.128 5.847 0.000) 11.695 5.735 ( 2.386 1.377 0.000) 2.755 5.759 ( 5.223 3.016 0.000) 6.032 6.321 ( -1.081 -0.624 0.000) 1.248 6.389 ( -17.416 -10.055 0.000) 20.111 6.529 ( 0.488 0.282 0.000) 0.564 7.106 ( 2.994 1.729 0.000) 3.458 7.387 ( -10.814 -6.244 0.000) 12.487 7.539 ( 12.876 7.434 0.000) 14.868 7.796 ( -3.297 -1.903 0.000) 3.807 7.832 ( -7.307 -4.219 0.000) 8.438 7.955 ( -10.577 -6.106 0.000) 12.213 8.001 ( -1.740 -1.005 0.000) 2.009 8.285 ( -5.817 -3.359 0.000) 6.717 8.506 ( -4.945 -2.855 0.000) 5.711 8.524 ( -6.158 -3.555 0.000) 7.111 8.876 ( -8.229 -4.751 0.000) 9.502 10.355 ( -2.615 -1.510 0.000) 3.020 10.520 ( -0.372 -0.215 0.000) 0.430 10.711 ( 1.137 0.656 0.000) 1.313 10.719 ( 1.144 0.660 0.000) 1.321 10.773 ( 0.770 0.445 0.000) 0.890 11.023 ( 3.832 2.212 0.000) 4.425 11.210 ( -1.799 -1.039 0.000) 2.077 11.243 ( -1.453 -0.839 0.000) 1.678 11.400 ( 2.247 1.297 0.000) 2.595 11.545 ( -9.630 -5.560 0.000) 11.120 11.934 ( 5.439 3.140 0.000) 6.280 12.566 ( 19.181 11.074 0.000) 22.148 13.425 ( 1.460 0.843 0.000) 1.686 13.430 ( 3.448 1.991 0.000) 3.982 13.855 ( 18.860 10.889 0.000) 21.778 14.777 ( -14.021 -8.095 0.000) 16.190 14.821 ( 3.842 2.218 0.000) 4.437 14.856 ( 5.369 3.100 0.000) 6.199 14.909 ( 7.263 4.193 0.000) 8.386 15.216 ( 3.387 1.955 0.000) 3.911 15.765 ( 2.604 1.503 0.000) 3.007 15.984 ( 4.486 2.590 0.000) 5.180 16.067 ( -7.306 -4.218 0.000) 8.436 16.080 ( -3.774 -2.179 0.000) 4.357 16.225 ( -5.811 -3.355 0.000) 6.710 17.135 ( -1.610 -0.929 0.000) 1.859 18.605 ( 1.130 0.652 0.000) 1.305 18.658 ( -2.983 -1.722 0.000) 3.445 21.466 ( -9.590 -5.537 0.000) 11.074 21.664 ( -2.876 -1.660 0.000) 3.320 21.844 ( 1.625 0.938 0.000) 1.876 22.607 ( -4.819 -2.782 0.000) 5.564 26.583 ( -9.663 -5.579 0.000) 11.158 26.934 ( -0.914 -0.528 0.000) 1.056 27.035 ( -0.833 -0.481 0.000) 0.962 27.215 ( -0.005 -0.003 0.000) 0.005 27.731 ( 0.006 0.004 0.000) 0.007 27.781 ( 0.814 0.470 0.000) 0.939 28.045 ( 0.700 0.404 0.000) 0.808 28.161 ( 2.736 1.580 0.000) 3.160 28.581 ( 1.585 0.915 0.000) 1.831 28.587 ( 0.172 0.099 0.000) 0.199 29.043 ( 10.354 5.978 0.000) 11.956 29.704 ( 2.278 1.315 0.000) 2.630 30.123 ( -0.751 -0.434 0.000) 0.868 30.271 ( 3.245 1.873 0.000) 3.747 30.588 ( -6.433 -3.714 0.000) 7.428 30.615 ( 2.858 1.650 0.000) 3.300 32.159 ( -1.158 -0.669 0.000) 1.338 32.557 ( -10.356 -5.979 0.000) 11.958 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -10.099 -5.831 0.000) 11.661 1.772 ( -1.838 -1.061 0.000) 2.122 1.994 ( 2.085 1.204 0.000) 2.407 1.995 ( 0.424 0.245 0.000) 0.490 2.172 ( 1.612 0.930 0.000) 1.861 2.564 ( 9.819 5.669 0.000) 11.338 2.693 ( -14.301 -8.257 0.000) 16.513 2.822 ( -1.739 -1.004 0.000) 2.008 3.227 ( -5.519 -3.186 0.000) 6.373 3.316 ( -0.546 -0.315 0.000) 0.630 3.632 ( -0.053 -0.031 0.000) 0.062 4.286 ( -2.015 -1.164 0.000) 2.327 4.726 ( 0.025 0.014 0.000) 0.029 4.891 ( 3.543 2.046 0.000) 4.092 4.896 ( -1.838 -1.061 0.000) 2.122 5.248 ( 5.153 2.975 0.000) 5.950 5.317 ( 29.388 16.967 0.000) 33.935 5.363 ( 2.563 1.480 0.000) 2.960 5.810 ( 2.996 1.730 0.000) 3.459 5.896 ( 4.854 2.803 0.000) 5.605 5.963 ( -21.459 -12.389 0.000) 24.779 6.298 ( -0.769 -0.444 0.000) 0.888 6.522 ( -0.633 -0.365 0.000) 0.731 7.121 ( -0.548 -0.317 0.000) 0.633 7.191 ( -5.305 -3.063 0.000) 6.126 7.684 ( -4.154 -2.398 0.000) 4.797 7.725 ( -2.465 -1.423 0.000) 2.847 7.750 ( 5.479 3.164 0.000) 6.327 7.760 ( -5.281 -3.049 0.000) 6.098 7.966 ( -1.249 -0.721 0.000) 1.442 8.210 ( -1.309 -0.756 0.000) 1.511 8.451 ( -0.774 -0.447 0.000) 0.894 8.467 ( -0.213 -0.123 0.000) 0.245 8.744 ( -3.474 -2.006 0.000) 4.012 10.316 ( -0.885 -0.511 0.000) 1.021 10.515 ( -0.120 -0.069 0.000) 0.138 10.725 ( 0.249 0.143 0.000) 0.287 10.744 ( 1.085 0.626 0.000) 1.253 10.784 ( 0.218 0.126 0.000) 0.251 11.082 ( 1.345 0.776 0.000) 1.553 11.108 ( -4.809 -2.777 0.000) 5.553 11.216 ( -0.689 -0.398 0.000) 0.796 11.439 ( 1.049 0.606 0.000) 1.212 11.450 ( -0.606 -0.350 0.000) 0.700 12.006 ( 1.409 0.813 0.000) 1.627 12.868 ( 6.825 3.940 0.000) 7.881 13.476 ( 1.088 0.628 0.000) 1.256 13.480 ( 2.846 1.643 0.000) 3.286 14.211 ( 10.188 5.882 0.000) 11.764 14.505 ( -8.173 -4.718 0.000) 9.437 14.881 ( 1.418 0.819 0.000) 1.638 14.944 ( 2.125 1.227 0.000) 2.454 14.988 ( 0.542 0.313 0.000) 0.626 15.281 ( 1.794 1.036 0.000) 2.071 15.838 ( 3.113 1.797 0.000) 3.594 15.927 ( -3.999 -2.309 0.000) 4.618 16.018 ( -1.532 -0.885 0.000) 1.770 16.057 ( 1.811 1.045 0.000) 2.091 16.101 ( -4.350 -2.512 0.000) 5.023 17.107 ( -0.769 -0.444 0.000) 0.888 18.622 ( 0.384 0.222 0.000) 0.444 18.644 ( 0.528 0.305 0.000) 0.610 21.299 ( -4.390 -2.535 0.000) 5.070 21.615 ( -1.269 -0.733 0.000) 1.465 21.871 ( 0.663 0.383 0.000) 0.766 22.532 ( -1.771 -1.023 0.000) 2.046 26.430 ( -3.651 -2.108 0.000) 4.216 26.922 ( -0.234 -0.135 0.000) 0.270 27.021 ( -0.320 -0.185 0.000) 0.369 27.216 ( 0.064 0.037 0.000) 0.074 27.731 ( -0.004 -0.002 0.000) 0.004 27.793 ( 0.305 0.176 0.000) 0.352 28.057 ( 0.272 0.157 0.000) 0.314 28.204 ( 1.048 0.605 0.000) 1.210 28.589 ( 0.030 0.018 0.000) 0.035 28.601 ( 0.355 0.205 0.000) 0.410 29.243 ( 5.854 3.380 0.000) 6.759 29.744 ( 1.024 0.591 0.000) 1.182 30.086 ( -1.839 -1.062 0.000) 2.124 30.335 ( 1.936 1.118 0.000) 2.236 30.483 ( -2.476 -1.429 0.000) 2.859 30.637 ( -0.141 -0.082 0.000) 0.163 32.138 ( -0.572 -0.330 0.000) 0.660 32.393 ( -3.926 -2.267 0.000) 4.533 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 11.197 19.394 0.000) 22.394 1.329 ( 17.256 29.889 0.000) 34.512 1.773 ( -3.204 -5.549 0.000) 6.408 2.036 ( 2.065 3.577 0.000) 4.131 2.069 ( -3.907 -6.767 0.000) 7.814 2.158 ( -0.120 -0.208 0.000) 0.240 2.175 ( 25.208 43.662 0.000) 50.416 3.361 ( 3.624 6.278 0.000) 7.249 3.576 ( -2.191 -3.794 0.000) 4.381 3.620 ( -1.357 -2.350 0.000) 2.714 3.774 ( -0.052 -0.090 0.000) 0.104 4.201 ( -16.921 -29.308 0.000) 33.842 4.528 ( 1.719 2.977 0.000) 3.438 4.674 ( 1.609 2.787 0.000) 3.218 4.687 ( -0.180 -0.312 0.000) 0.360 4.832 ( 1.912 3.312 0.000) 3.824 4.888 ( 4.998 8.657 0.000) 9.997 5.255 ( -8.892 -15.402 0.000) 17.784 5.733 ( 0.355 0.614 0.000) 0.710 5.738 ( -0.094 -0.163 0.000) 0.189 6.392 ( 0.014 0.024 0.000) 0.028 6.450 ( 2.125 3.680 0.000) 4.249 6.877 ( -10.885 -18.854 0.000) 21.771 6.894 ( 6.776 11.736 0.000) 13.551 7.081 ( 10.183 17.638 0.000) 20.367 7.575 ( 0.288 0.499 0.000) 0.576 7.862 ( -3.633 -6.292 0.000) 7.265 8.054 ( -1.077 -1.865 0.000) 2.154 8.062 ( -0.865 -1.498 0.000) 1.730 8.137 ( -2.728 -4.725 0.000) 5.456 8.522 ( -5.318 -9.210 0.000) 10.635 8.734 ( -7.953 -13.776 0.000) 15.907 8.946 ( -10.043 -17.395 0.000) 20.086 9.237 ( -10.070 -17.442 0.000) 20.141 10.233 ( -4.983 -8.631 0.000) 9.967 10.525 ( -0.503 -0.870 0.000) 1.005 10.656 ( 2.720 4.711 0.000) 5.440 10.729 ( 1.553 2.690 0.000) 3.106 10.847 ( 7.336 12.707 0.000) 14.672 10.895 ( 2.282 3.952 0.000) 4.564 11.201 ( -1.687 -2.922 0.000) 3.374 11.292 ( 1.118 1.936 0.000) 2.236 11.363 ( 2.248 3.894 0.000) 4.496 11.693 ( 9.085 15.736 0.000) 18.171 11.894 ( 9.723 16.841 0.000) 19.446 11.914 ( -7.684 -13.308 0.000) 15.367 13.010 ( 6.195 10.730 0.000) 12.390 13.423 ( 5.535 9.587 0.000) 11.071 13.642 ( -0.694 -1.202 0.000) 1.388 14.558 ( 6.861 11.883 0.000) 13.721 14.652 ( 1.084 1.877 0.000) 2.168 14.732 ( 4.537 7.859 0.000) 9.075 15.117 ( -0.152 -0.264 0.000) 0.304 15.163 ( -4.534 -7.853 0.000) 9.068 15.742 ( 1.226 2.124 0.000) 2.453 15.824 ( 2.182 3.778 0.000) 4.363 16.194 ( -2.245 -3.889 0.000) 4.490 16.233 ( -2.074 -3.593 0.000) 4.149 16.365 ( -2.053 -3.556 0.000) 4.106 17.178 ( -0.884 -1.531 0.000) 1.768 18.566 ( 0.722 1.251 0.000) 1.445 18.865 ( -5.947 -10.300 0.000) 11.893 21.729 ( -2.535 -4.392 0.000) 5.071 21.750 ( -1.229 -2.129 0.000) 2.458 21.807 ( -0.652 -1.129 0.000) 1.303 22.756 ( -4.061 -7.034 0.000) 8.122 26.866 ( -2.948 -5.106 0.000) 5.896 27.006 ( -5.023 -8.701 0.000) 10.047 27.062 ( -0.554 -0.959 0.000) 1.108 27.223 ( -0.192 -0.332 0.000) 0.384 27.729 ( -0.052 -0.090 0.000) 0.104 27.755 ( 0.681 1.180 0.000) 1.362 28.024 ( 0.485 0.840 0.000) 0.970 28.072 ( 1.712 2.965 0.000) 3.424 28.491 ( 2.852 4.940 0.000) 5.705 28.578 ( 0.265 0.459 0.000) 0.530 28.811 ( 2.967 5.139 0.000) 5.934 29.660 ( -0.083 -0.144 0.000) 0.167 30.058 ( 0.058 0.100 0.000) 0.115 30.251 ( 1.899 3.288 0.000) 3.797 30.425 ( 5.538 9.592 0.000) 11.076 30.786 ( -2.459 -4.260 0.000) 4.919 32.177 ( -0.963 -1.668 0.000) 1.926 32.896 ( -6.973 -12.078 0.000) 13.947 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -9.772 -11.161 0.000) 14.834 1.802 ( 9.893 18.392 0.000) 20.884 1.849 ( -0.645 5.954 0.000) 5.988 1.960 ( 4.780 -4.008 0.000) 6.238 2.094 ( 1.992 1.840 0.000) 2.712 2.202 ( 3.814 8.898 0.000) 9.681 2.766 ( 9.917 9.135 0.000) 13.484 3.447 ( -9.663 -8.221 0.000) 12.687 3.469 ( -4.884 14.141 0.000) 14.960 3.570 ( -16.196 -14.140 0.000) 21.500 3.593 ( -6.193 -8.027 0.000) 10.138 4.021 ( 28.781 10.057 0.000) 30.488 4.469 ( -8.704 -1.232 0.000) 8.791 4.681 ( 0.945 -1.898 0.000) 2.120 4.803 ( 8.705 -6.289 0.000) 10.739 4.915 ( 2.685 5.625 0.000) 6.233 4.964 ( 4.712 -1.681 0.000) 5.003 5.217 ( 6.421 10.426 0.000) 12.244 5.743 ( -0.374 2.145 0.000) 2.178 5.792 ( 1.717 9.599 0.000) 9.751 6.354 ( -3.159 -0.856 0.000) 3.273 6.506 ( -12.452 -16.877 0.000) 20.974 6.521 ( 1.661 1.941 0.000) 2.555 7.099 ( 4.494 8.451 0.000) 9.571 7.401 ( 11.794 10.054 0.000) 15.498 7.451 ( -8.725 -12.505 0.000) 15.248 7.723 ( -1.038 -7.488 0.000) 7.559 7.965 ( -7.517 -5.705 0.000) 9.437 8.016 ( -1.390 -1.571 0.000) 2.097 8.059 ( -4.856 -1.586 0.000) 5.109 8.347 ( -5.774 -5.634 0.000) 8.068 8.470 ( -4.976 -10.890 0.000) 11.973 8.698 ( -10.047 -3.320 0.000) 10.581 8.957 ( -7.373 -7.610 0.000) 10.596 10.106 ( 4.236 -17.192 0.000) 17.706 10.507 ( 0.125 -1.612 0.000) 1.617 10.722 ( 0.618 2.200 0.000) 2.285 10.759 ( -0.418 2.032 0.000) 2.074 10.954 ( -4.061 8.359 0.000) 9.293 10.967 ( 2.721 0.526 0.000) 2.772 11.151 ( 0.246 -3.963 0.000) 3.971 11.335 ( -0.583 5.329 0.000) 5.361 11.439 ( -1.409 10.603 0.000) 10.696 11.639 ( -9.588 -10.512 0.000) 14.228 11.977 ( 4.604 15.934 0.000) 16.586 12.322 ( 21.162 13.355 0.000) 25.023 13.145 ( 10.127 -5.871 0.000) 11.705 13.608 ( -5.106 4.476 0.000) 6.790 13.739 ( 11.625 17.036 0.000) 20.624 14.687 ( 3.401 -2.662 0.000) 4.319 14.740 ( 6.440 -2.152 0.000) 6.790 14.906 ( 4.656 11.122 0.000) 12.058 14.916 ( -8.255 -8.285 0.000) 11.696 15.214 ( 3.514 6.534 0.000) 7.419 15.785 ( -0.537 4.860 0.000) 4.890 15.911 ( 5.328 0.965 0.000) 5.414 16.108 ( -3.211 -3.940 0.000) 5.083 16.131 ( -5.086 -5.130 0.000) 7.224 16.282 ( -3.807 -2.932 0.000) 4.805 17.138 ( -1.345 -2.705 0.000) 3.021 18.578 ( -0.133 -1.816 0.000) 1.821 18.712 ( -3.057 -1.455 0.000) 3.386 21.579 ( -8.304 -5.705 0.000) 10.075 21.696 ( -2.650 -1.579 0.000) 3.085 21.826 ( 1.678 1.104 0.000) 2.008 22.610 ( -3.524 -8.558 0.000) 9.255 26.675 ( -8.828 -8.860 0.000) 12.508 26.916 ( -0.257 -3.420 0.000) 3.429 27.042 ( -0.714 -0.846 0.000) 1.107 27.219 ( -0.123 0.180 0.000) 0.217 27.727 ( 0.070 -0.371 0.000) 0.378 27.779 ( 0.649 1.342 0.000) 1.491 28.042 ( 0.561 0.891 0.000) 1.053 28.135 ( 2.367 2.402 0.000) 3.373 28.566 ( 1.742 2.028 0.000) 2.673 28.585 ( 0.156 0.128 0.000) 0.202 28.972 ( 7.463 9.567 0.000) 12.134 29.682 ( 1.633 1.468 0.000) 2.196 30.083 ( 2.373 -0.974 0.000) 2.565 30.278 ( -0.861 1.377 0.000) 1.624 30.577 ( 3.627 3.648 0.000) 5.145 30.703 ( -4.827 1.360 0.000) 5.015 32.133 ( -0.473 -4.723 0.000) 4.746 32.643 ( -8.908 -10.435 0.000) 13.720 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -12.849 -12.645 0.000) 18.028 1.759 ( -2.120 -5.525 0.000) 5.918 2.009 ( 1.428 6.809 0.000) 6.957 2.063 ( 0.722 8.578 0.000) 8.608 2.141 ( 2.304 0.394 0.000) 2.338 2.484 ( 10.899 14.002 0.000) 17.744 2.801 ( -1.081 -6.025 0.000) 6.121 2.936 ( -24.271 -11.151 0.000) 26.710 3.319 ( -8.750 -2.755 0.000) 9.173 3.509 ( -9.248 19.448 0.000) 21.535 3.566 ( 2.727 -6.372 0.000) 6.931 4.297 ( -1.846 -11.870 0.000) 12.013 4.647 ( 9.343 -1.035 0.000) 9.400 4.762 ( 27.872 7.671 0.000) 28.908 4.796 ( 0.495 -3.017 0.000) 3.058 5.027 ( 4.841 7.298 0.000) 8.758 5.166 ( 10.311 5.355 0.000) 11.619 5.412 ( 3.751 8.311 0.000) 9.119 5.777 ( 1.904 2.631 0.000) 3.247 5.922 ( -4.681 6.228 0.000) 7.791 6.166 ( -8.247 -6.192 0.000) 10.313 6.269 ( -2.570 -6.701 0.000) 7.177 6.541 ( -0.492 1.053 0.000) 1.162 7.185 ( -4.901 -14.092 0.000) 14.920 7.190 ( -2.049 7.242 0.000) 7.526 7.617 ( -2.216 -9.287 0.000) 9.548 7.658 ( 9.662 4.917 0.000) 10.841 7.776 ( -6.359 -6.496 0.000) 9.090 7.914 ( -8.621 -0.592 0.000) 8.642 7.977 ( -1.477 -1.608 0.000) 2.183 8.242 ( -3.011 -1.058 0.000) 3.192 8.384 ( 1.237 -3.625 0.000) 3.830 8.556 ( -5.145 1.036 0.000) 5.249 8.824 ( -5.314 0.181 0.000) 5.317 10.037 ( 8.681 -19.691 0.000) 21.520 10.502 ( 0.812 -1.082 0.000) 1.353 10.731 ( 0.178 -0.220 0.000) 0.283 10.759 ( 0.056 -0.925 0.000) 0.926 10.946 ( -5.313 7.953 0.000) 9.564 10.962 ( 1.164 -8.103 0.000) 8.186 11.145 ( 2.173 -2.179 0.000) 3.077 11.320 ( -7.772 4.568 0.000) 9.015 11.484 ( -1.467 0.292 0.000) 1.496 11.510 ( -4.352 13.503 0.000) 14.187 12.140 ( -3.294 16.064 0.000) 16.398 12.747 ( 14.106 8.833 0.000) 16.643 13.290 ( 12.979 -4.868 0.000) 13.862 13.553 ( -4.279 2.316 0.000) 4.866 14.040 ( 11.281 2.986 0.000) 11.670 14.545 ( -9.067 -16.040 0.000) 18.425 14.711 ( 4.962 -6.906 0.000) 8.504 14.959 ( 6.775 5.321 0.000) 8.615 15.074 ( 0.751 12.720 0.000) 12.743 15.320 ( -0.396 7.010 0.000) 7.021 15.818 ( 0.477 2.586 0.000) 2.630 15.978 ( -5.764 -4.744 0.000) 7.466 15.989 ( 3.511 -2.439 0.000) 4.275 16.030 ( -2.099 -2.848 0.000) 3.538 16.205 ( -4.343 2.990 0.000) 5.273 17.088 ( -0.333 -4.226 0.000) 4.239 18.540 ( 0.929 -4.796 0.000) 4.886 18.728 ( -0.503 6.564 0.000) 6.583 21.385 ( -8.137 -3.298 0.000) 8.780 21.643 ( -2.422 -0.011 0.000) 2.422 21.864 ( 1.216 1.033 0.000) 1.596 22.495 ( -0.170 -8.275 0.000) 8.277 26.476 ( -5.783 -5.299 0.000) 7.844 26.893 ( 1.025 -3.211 0.000) 3.371 27.025 ( -0.452 -0.527 0.000) 0.694 27.221 ( -0.083 0.561 0.000) 0.567 27.725 ( 0.225 -0.560 0.000) 0.604 27.799 ( 0.134 1.279 0.000) 1.286 28.057 ( 0.262 0.728 0.000) 0.774 28.188 ( 1.711 1.079 0.000) 2.023 28.585 ( 0.109 -0.259 0.000) 0.281 28.595 ( 0.622 0.498 0.000) 0.797 29.204 ( 7.028 10.445 0.000) 12.590 29.726 ( 1.703 0.869 0.000) 1.912 30.080 ( -0.798 -3.654 0.000) 3.740 30.273 ( 1.610 -1.927 0.000) 2.511 30.603 ( -1.854 1.726 0.000) 2.533 30.679 ( -4.554 8.111 0.000) 9.302 32.080 ( 1.643 -7.511 0.000) 7.689 32.434 ( -5.639 -6.192 0.000) 8.375 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 1.935 -3.351 0.000) 3.869 1.716 ( 1.688 -2.923 0.000) 3.375 2.043 ( -1.716 2.973 0.000) 3.433 2.143 ( -7.133 12.355 0.000) 14.266 2.164 ( 0.930 -1.611 0.000) 1.861 2.623 ( -1.055 1.827 0.000) 2.110 2.681 ( -3.224 5.584 0.000) 6.448 2.748 ( 3.294 -5.705 0.000) 6.587 3.206 ( -0.770 1.334 0.000) 1.541 3.527 ( -12.132 21.014 0.000) 24.264 3.558 ( 3.895 -6.746 0.000) 7.790 4.221 ( 6.677 -11.565 0.000) 13.354 4.663 ( 2.150 -3.724 0.000) 4.301 4.787 ( -0.072 0.124 0.000) 0.144 5.009 ( -3.874 6.709 0.000) 7.747 5.293 ( -0.881 1.526 0.000) 1.762 5.401 ( 8.979 -15.552 0.000) 17.958 5.483 ( -3.137 5.434 0.000) 6.274 5.620 ( 2.485 -4.305 0.000) 4.971 5.824 ( 0.039 -0.068 0.000) 0.079 6.189 ( -9.213 15.957 0.000) 18.425 6.191 ( 4.927 -8.533 0.000) 9.854 6.541 ( -0.801 1.387 0.000) 1.602 7.066 ( 5.222 -9.045 0.000) 10.444 7.202 ( -4.531 7.849 0.000) 9.063 7.537 ( 4.294 -7.438 0.000) 8.588 7.680 ( 0.645 -1.117 0.000) 1.290 7.779 ( 0.144 -0.249 0.000) 0.287 7.831 ( -1.661 2.876 0.000) 3.321 7.946 ( 0.671 -1.162 0.000) 1.342 8.214 ( -0.506 0.876 0.000) 1.011 8.387 ( 1.437 -2.489 0.000) 2.874 8.522 ( -1.698 2.942 0.000) 3.397 8.778 ( -2.633 4.560 0.000) 5.265 10.015 ( 11.260 -19.504 0.000) 22.521 10.506 ( 0.367 -0.635 0.000) 0.733 10.735 ( 0.914 -1.584 0.000) 1.829 10.753 ( 1.522 -2.636 0.000) 3.044 10.913 ( 4.622 -8.005 0.000) 9.243 10.940 ( -5.279 9.144 0.000) 10.559 11.154 ( 2.455 -4.253 0.000) 4.910 11.266 ( -5.090 8.816 0.000) 10.180 11.490 ( -1.713 2.967 0.000) 3.426 11.541 ( -7.444 12.893 0.000) 14.887 12.188 ( -8.558 14.823 0.000) 17.116 12.911 ( -0.611 1.059 0.000) 1.223 13.397 ( 3.132 -5.424 0.000) 6.263 13.536 ( -0.633 1.096 0.000) 1.265 14.169 ( 5.685 -9.846 0.000) 11.369 14.335 ( 6.411 -11.104 0.000) 12.822 14.719 ( 5.068 -8.778 0.000) 10.135 15.075 ( -4.211 7.294 0.000) 8.422 15.147 ( -6.310 10.929 0.000) 12.620 15.332 ( -2.316 4.012 0.000) 4.632 15.842 ( 0.743 -1.287 0.000) 1.486 15.898 ( 0.419 -0.725 0.000) 0.837 15.989 ( 2.282 -3.952 0.000) 4.563 15.997 ( 0.674 -1.167 0.000) 1.347 16.194 ( -4.536 7.857 0.000) 9.072 17.061 ( 2.357 -4.083 0.000) 4.715 18.526 ( 2.843 -4.924 0.000) 5.685 18.764 ( -3.860 6.687 0.000) 7.721 21.293 ( -0.787 1.364 0.000) 1.575 21.622 ( -0.969 1.679 0.000) 1.938 21.880 ( -0.229 0.396 0.000) 0.458 22.453 ( 3.796 -6.575 0.000) 7.592 26.400 ( 0.576 -0.998 0.000) 1.153 26.886 ( 1.756 -3.042 0.000) 3.513 27.018 ( 0.088 -0.152 0.000) 0.176 27.224 ( -0.328 0.568 0.000) 0.656 27.724 ( 0.342 -0.592 0.000) 0.683 27.807 ( -0.564 0.977 0.000) 1.128 28.063 ( -0.251 0.434 0.000) 0.501 28.208 ( 0.130 -0.225 0.000) 0.260 28.585 ( 0.212 -0.367 0.000) 0.424 28.603 ( 0.012 -0.021 0.000) 0.025 29.332 ( -3.156 5.466 0.000) 6.311 29.745 ( 0.189 -0.327 0.000) 0.377 30.034 ( 2.252 -3.901 0.000) 4.505 30.285 ( 1.435 -2.486 0.000) 2.870 30.594 ( -1.624 2.813 0.000) 3.248 30.679 ( -5.675 9.830 0.000) 11.350 32.056 ( 4.485 -7.769 0.000) 8.971 32.355 ( 0.876 -1.517 0.000) 1.751 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -9.711 -16.820 0.000) 19.422 1.751 ( -3.693 -6.397 0.000) 7.386 2.038 ( 3.459 5.991 0.000) 6.918 2.096 ( 5.702 9.876 0.000) 11.404 2.120 ( 0.478 0.828 0.000) 0.957 2.463 ( 9.404 16.287 0.000) 18.807 2.776 ( -3.380 -5.854 0.000) 6.760 3.132 ( -10.260 -17.771 0.000) 20.520 3.418 ( -3.688 -6.389 0.000) 7.377 3.485 ( -2.745 -4.755 0.000) 5.490 3.822 ( 10.391 17.998 0.000) 20.782 4.174 ( -12.403 -21.483 0.000) 24.807 4.309 ( 12.152 21.049 0.000) 24.305 4.649 ( -0.583 -1.009 0.000) 1.165 4.885 ( 5.349 9.264 0.000) 10.698 5.030 ( 4.726 8.186 0.000) 9.453 5.049 ( 4.467 7.737 0.000) 8.933 5.397 ( 4.027 6.976 0.000) 8.055 5.787 ( 1.348 2.334 0.000) 2.695 6.059 ( 7.022 12.162 0.000) 14.044 6.149 ( -9.112 -15.782 0.000) 18.223 6.264 ( -4.795 -8.304 0.000) 9.589 6.551 ( 0.435 0.754 0.000) 0.870 7.145 ( -9.157 -15.860 0.000) 18.313 7.262 ( 4.248 7.357 0.000) 8.496 7.579 ( 5.156 8.930 0.000) 10.312 7.597 ( -4.459 -7.724 0.000) 8.919 7.797 ( -4.936 -8.549 0.000) 9.871 7.982 ( -1.156 -2.002 0.000) 2.312 7.986 ( -4.284 -7.420 0.000) 8.567 8.267 ( -1.579 -2.734 0.000) 3.157 8.357 ( -0.814 -1.411 0.000) 1.629 8.615 ( -2.057 -3.562 0.000) 4.113 8.877 ( -0.885 -1.533 0.000) 1.770 9.847 ( -5.586 -9.675 0.000) 11.172 10.486 ( -0.197 -0.341 0.000) 0.394 10.731 ( -0.644 -1.115 0.000) 1.288 10.741 ( -2.311 -4.002 0.000) 4.621 10.911 ( -3.275 -5.673 0.000) 6.550 11.023 ( 1.567 2.714 0.000) 3.134 11.110 ( -0.547 -0.948 0.000) 1.095 11.439 ( 2.410 4.175 0.000) 4.821 11.476 ( -2.741 -4.747 0.000) 5.481 11.681 ( 6.314 10.936 0.000) 12.628 12.271 ( 7.221 12.506 0.000) 14.441 12.658 ( 11.982 20.754 0.000) 23.965 13.094 ( 0.847 1.467 0.000) 1.694 13.621 ( -1.088 -1.884 0.000) 2.176 13.953 ( 1.565 2.711 0.000) 3.130 14.530 ( -10.147 -17.575 0.000) 20.294 14.632 ( -1.518 -2.630 0.000) 3.036 14.921 ( 5.569 9.646 0.000) 11.138 15.129 ( 6.484 11.231 0.000) 12.969 15.364 ( 4.041 6.999 0.000) 8.082 15.856 ( 0.380 0.658 0.000) 0.760 15.921 ( 0.286 0.495 0.000) 0.572 16.009 ( -4.078 -7.064 0.000) 8.157 16.033 ( -2.139 -3.705 0.000) 4.278 16.262 ( 1.096 1.898 0.000) 2.191 17.064 ( -2.766 -4.791 0.000) 5.532 18.509 ( -2.196 -3.803 0.000) 4.391 18.766 ( 3.104 5.377 0.000) 6.209 21.448 ( -4.369 -7.567 0.000) 8.737 21.676 ( -0.230 -0.399 0.000) 0.460 21.853 ( 0.927 1.606 0.000) 1.855 22.440 ( -4.693 -8.129 0.000) 9.387 26.503 ( -4.692 -8.127 0.000) 9.385 26.861 ( -1.254 -2.172 0.000) 2.508 27.026 ( -0.413 -0.716 0.000) 0.826 27.225 ( 0.249 0.431 0.000) 0.497 27.719 ( -0.202 -0.350 0.000) 0.404 27.805 ( 0.706 1.222 0.000) 1.411 28.059 ( 0.477 0.825 0.000) 0.953 28.177 ( 1.039 1.799 0.000) 2.078 28.583 ( -0.131 -0.227 0.000) 0.262 28.592 ( 0.454 0.787 0.000) 0.909 29.198 ( 7.535 13.051 0.000) 15.070 29.714 ( 0.940 1.628 0.000) 1.880 30.065 ( -1.519 -2.632 0.000) 3.039 30.253 ( -0.917 -1.588 0.000) 1.833 30.611 ( -0.035 -0.060 0.000) 0.070 30.795 ( 3.957 6.853 0.000) 7.913 32.011 ( -4.197 -7.269 0.000) 8.393 32.453 ( -4.935 -8.548 0.000) 9.870 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -5.532 -10.710 0.000) 12.055 1.681 ( -0.254 -2.095 0.000) 2.110 2.084 ( -0.453 1.431 0.000) 1.501 2.130 ( 0.904 -0.962 0.000) 1.321 2.310 ( 4.484 14.377 0.000) 15.060 2.653 ( -0.827 -7.533 0.000) 7.579 2.734 ( 2.728 10.548 0.000) 10.895 2.827 ( -13.508 1.678 0.000) 13.612 3.275 ( -6.646 -1.992 0.000) 6.938 3.412 ( 2.590 -9.623 0.000) 9.966 3.864 ( 5.355 -26.070 0.000) 26.614 4.030 ( -12.823 30.931 0.000) 33.483 4.620 ( 0.543 -0.307 0.000) 0.624 4.836 ( 29.524 -0.188 0.000) 29.525 4.977 ( -7.426 16.181 0.000) 17.803 5.171 ( 1.268 4.447 0.000) 4.625 5.266 ( 9.862 4.611 0.000) 10.886 5.485 ( 3.244 -0.106 0.000) 3.246 5.690 ( -15.119 -17.157 0.000) 22.868 5.808 ( 0.069 -2.197 0.000) 2.198 6.085 ( -3.209 -8.778 0.000) 9.346 6.397 ( 4.450 16.832 0.000) 17.410 6.557 ( -0.154 0.400 0.000) 0.429 6.909 ( -1.526 -12.680 0.000) 12.771 7.355 ( -2.100 8.209 0.000) 8.473 7.437 ( -2.107 -9.153 0.000) 9.392 7.685 ( -2.264 -1.739 0.000) 2.855 7.743 ( 5.340 4.207 0.000) 6.799 7.840 ( -2.516 -6.300 0.000) 6.784 7.933 ( -1.550 -2.985 0.000) 3.364 8.232 ( -0.956 -0.325 0.000) 1.009 8.363 ( 0.666 0.518 0.000) 0.844 8.580 ( -1.650 1.665 0.000) 2.344 8.862 ( -1.883 2.592 0.000) 3.204 9.726 ( 3.209 -11.646 0.000) 12.080 10.494 ( 0.740 0.295 0.000) 0.796 10.663 ( 0.785 -6.669 0.000) 6.715 10.705 ( -0.014 -1.830 0.000) 1.830 10.802 ( -0.486 -7.316 0.000) 7.332 11.073 ( -1.523 5.961 0.000) 6.153 11.090 ( 0.534 -2.757 0.000) 2.808 11.417 ( -3.759 5.091 0.000) 6.328 11.516 ( 1.514 1.421 0.000) 2.077 11.821 ( -4.134 14.303 0.000) 14.889 12.434 ( -1.566 11.217 0.000) 11.326 12.966 ( 0.075 14.857 0.000) 14.857 13.236 ( 13.063 -0.786 0.000) 13.086 13.565 ( -3.014 -0.171 0.000) 3.019 13.935 ( 5.322 -10.390 0.000) 11.674 14.175 ( -6.491 -20.642 0.000) 21.639 14.595 ( 1.415 -4.492 0.000) 4.710 15.161 ( 5.467 12.423 0.000) 13.573 15.305 ( 0.687 10.291 0.000) 10.314 15.432 ( -2.780 4.153 0.000) 4.998 15.827 ( -1.377 -1.669 0.000) 2.164 15.887 ( -2.082 -4.704 0.000) 5.144 15.917 ( 1.483 -3.724 0.000) 4.008 15.979 ( -0.619 -2.059 0.000) 2.150 16.338 ( -0.841 8.971 0.000) 9.011 16.976 ( 0.097 -6.798 0.000) 6.799 18.457 ( 0.287 -3.439 0.000) 3.450 18.864 ( 0.265 6.444 0.000) 6.450 21.322 ( -3.006 -3.125 0.000) 4.336 21.676 ( -1.624 3.145 0.000) 3.539 21.879 ( 0.748 0.418 0.000) 0.857 22.325 ( 0.894 -8.059 0.000) 8.109 26.389 ( -1.723 -3.410 0.000) 3.821 26.833 ( 0.583 -2.456 0.000) 2.525 27.016 ( -0.126 -0.334 0.000) 0.357 27.232 ( 0.000 0.493 0.000) 0.493 27.715 ( 0.085 -0.414 0.000) 0.423 27.823 ( -0.007 0.976 0.000) 0.976 28.071 ( 0.028 0.610 0.000) 0.610 28.201 ( 0.550 0.314 0.000) 0.633 28.578 ( 0.031 -0.401 0.000) 0.402 28.601 ( 0.154 0.143 0.000) 0.210 29.426 ( 3.027 11.760 0.000) 12.144 29.738 ( 0.561 0.322 0.000) 0.647 29.964 ( -1.746 -7.983 0.000) 8.172 30.261 ( 0.964 0.851 0.000) 1.286 30.594 ( -0.300 -1.534 0.000) 1.563 30.912 ( -3.040 13.177 0.000) 13.523 31.889 ( 1.632 -11.099 0.000) 11.218 32.336 ( -1.580 -3.688 0.000) 4.012 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -0.000 -0.000 0.000) 0.000 1.665 ( -0.000 -0.000 0.000) 0.000 2.091 ( -0.000 -0.000 0.000) 0.000 2.121 ( -0.000 -0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.571 ( -0.000 -0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.173 ( -0.000 -0.000 0.000) 0.000 3.269 ( -0.000 -0.000 0.000) 0.000 3.565 ( -0.000 -0.000 0.000) 0.000 4.441 ( -0.000 -0.000 0.000) 0.000 4.679 ( -0.000 -0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 5.131 ( -0.000 -0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.307 ( -0.000 -0.000 0.000) 0.000 5.466 ( -0.000 -0.000 0.000) 0.000 5.534 ( -0.000 -0.000 0.000) 0.000 5.702 ( -0.000 -0.000 0.000) 0.000 6.024 ( -0.000 -0.000 0.000) 0.000 6.560 ( -0.000 -0.000 0.000) 0.000 6.599 ( -0.000 -0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 7.330 ( 0.000 0.000 0.000) 0.000 7.444 ( -0.000 -0.000 0.000) 0.000 7.718 ( 0.000 0.000 0.000) 0.000 7.722 ( -0.000 -0.000 0.000) 0.000 7.806 ( -0.000 -0.000 0.000) 0.000 7.882 ( -0.000 -0.000 0.000) 0.000 8.228 ( -0.000 -0.000 0.000) 0.000 8.372 ( -0.000 -0.000 0.000) 0.000 8.601 ( -0.000 -0.000 0.000) 0.000 8.892 ( -0.000 -0.000 0.000) 0.000 9.610 ( -0.000 -0.000 0.000) 0.000 10.502 ( -0.000 -0.000 0.000) 0.000 10.588 ( -0.000 -0.000 0.000) 0.000 10.699 ( 0.000 0.000 0.000) 0.000 10.707 ( -0.000 -0.000 0.000) 0.000 11.061 ( -0.000 -0.000 0.000) 0.000 11.138 ( -0.000 -0.000 0.000) 0.000 11.482 ( -0.000 -0.000 0.000) 0.000 11.520 ( -0.000 -0.000 0.000) 0.000 11.970 ( -0.000 -0.000 0.000) 0.000 12.533 ( -0.000 -0.000 0.000) 0.000 13.202 ( 0.000 0.000 0.000) 0.000 13.230 ( -0.000 -0.000 0.000) 0.000 13.565 ( -0.000 -0.000 0.000) 0.000 13.796 ( -0.000 -0.000 0.000) 0.000 13.905 ( -0.000 -0.000 0.000) 0.000 14.551 ( -0.000 -0.000 0.000) 0.000 15.306 ( -0.000 -0.000 0.000) 0.000 15.420 ( -0.000 -0.000 0.000) 0.000 15.474 ( -0.000 -0.000 0.000) 0.000 15.792 ( -0.000 -0.000 0.000) 0.000 15.826 ( -0.000 -0.000 0.000) 0.000 15.880 ( -0.000 -0.000 0.000) 0.000 15.959 ( -0.000 -0.000 0.000) 0.000 16.453 ( -0.000 -0.000 0.000) 0.000 16.886 ( 0.000 0.000 0.000) 0.000 18.421 ( -0.000 -0.000 0.000) 0.000 18.934 ( -0.000 -0.000 0.000) 0.000 21.287 ( -0.000 -0.000 0.000) 0.000 21.721 ( -0.000 -0.000 0.000) 0.000 21.879 ( -0.000 -0.000 0.000) 0.000 22.237 ( -0.000 -0.000 0.000) 0.000 26.354 ( -0.000 -0.000 0.000) 0.000 26.809 ( -0.000 -0.000 0.000) 0.000 27.013 ( -0.000 -0.000 0.000) 0.000 27.237 ( -0.000 -0.000 0.000) 0.000 27.710 ( -0.000 -0.000 0.000) 0.000 27.833 ( -0.000 -0.000 0.000) 0.000 28.077 ( -0.000 -0.000 0.000) 0.000 28.203 ( -0.000 -0.000 0.000) 0.000 28.574 ( -0.000 -0.000 0.000) 0.000 28.602 ( -0.000 -0.000 0.000) 0.000 29.585 ( -0.000 -0.000 0.000) 0.000 29.734 ( -0.000 -0.000 0.000) 0.000 29.848 ( -0.000 -0.000 0.000) 0.000 30.276 ( -0.000 -0.000 0.000) 0.000 30.574 ( -0.000 -0.000 0.000) 0.000 31.074 ( -0.000 -0.000 0.000) 0.000 31.748 ( -0.000 -0.000 0.000) 0.000 32.299 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 0.000 37.257) 37.257 0.765 ( 0.000 0.000 37.257) 37.257 1.414 ( -0.000 0.000 50.671) 50.671 1.961 ( 0.000 0.000 0.092) 0.092 2.157 ( 0.000 0.000 -4.050) 4.050 2.157 ( 0.000 0.000 -4.050) 4.050 2.435 ( 0.000 0.000 30.251) 30.251 3.216 ( 0.000 0.000 -2.896) 2.896 3.216 ( 0.000 0.000 -2.896) 2.896 3.835 ( 0.000 -0.000 7.040) 7.040 3.835 ( 0.000 0.000 7.040) 7.040 4.321 ( 0.000 0.000 -18.071) 18.071 4.321 ( 0.000 0.000 -18.071) 18.071 4.516 ( 0.000 0.000 2.526) 2.526 4.516 ( 0.000 0.000 2.526) 2.526 4.668 ( 0.000 0.000 9.799) 9.799 5.140 ( 0.000 0.000 -15.664) 15.664 5.736 ( 0.000 0.000 -8.630) 8.630 5.842 ( 0.000 0.000 3.711) 3.711 5.842 ( 0.000 0.000 3.711) 3.711 6.407 ( 0.000 0.000 -12.070) 12.070 6.407 ( 0.000 0.000 -12.070) 12.070 6.575 ( 0.000 0.000 21.702) 21.702 6.575 ( 0.000 0.000 21.702) 21.702 7.480 ( 0.000 0.000 -3.705) 3.705 7.480 ( 0.000 0.000 -3.705) 3.705 7.481 ( 0.000 0.000 -9.078) 9.078 7.681 ( 0.000 0.000 -30.012) 30.012 8.326 ( 0.000 0.000 13.102) 13.102 8.326 ( 0.000 0.000 13.102) 13.102 9.141 ( 0.000 0.000 8.082) 8.082 9.708 ( 0.000 0.000 -5.963) 5.963 9.782 ( -0.000 0.000 -19.982) 19.982 9.782 ( 0.000 0.000 -19.982) 19.982 10.531 ( 0.000 0.000 30.757) 30.757 10.556 ( 0.000 0.000 2.419) 2.419 10.556 ( 0.000 0.000 2.419) 2.419 10.689 ( 0.000 0.000 1.172) 1.172 10.689 ( 0.000 0.000 1.172) 1.172 10.901 ( 0.000 0.000 12.961) 12.961 11.274 ( 0.000 0.000 0.928) 0.928 11.274 ( 0.000 0.000 0.928) 0.928 11.312 ( -0.000 0.000 -0.835) 0.835 11.312 ( 0.000 0.000 -0.835) 0.835 12.084 ( 0.000 0.000 -12.068) 12.068 12.120 ( 0.000 -0.000 -8.993) 8.993 12.681 ( 0.000 0.000 7.809) 7.809 12.681 ( -0.000 0.000 7.809) 7.809 13.632 ( -0.000 -0.000 -18.486) 18.486 13.632 ( 0.000 0.000 -18.486) 18.486 14.191 ( 0.000 -0.000 9.862) 9.862 14.821 ( 0.000 -0.000 17.873) 17.873 14.821 ( 0.000 -0.000 17.873) 17.873 15.172 ( 0.000 0.000 -15.703) 15.703 15.658 ( 0.000 0.000 -5.967) 5.967 15.658 ( -0.000 0.000 -5.967) 5.967 16.275 ( 0.000 0.000 -0.211) 0.211 16.290 ( -0.000 0.000 -0.510) 0.510 16.758 ( 0.000 0.000 8.849) 8.849 17.176 ( 0.000 -0.000 -3.020) 3.020 18.605 ( 0.000 0.000 6.323) 6.323 19.095 ( 0.000 -0.000 -4.643) 4.643 21.765 ( -0.000 -0.000 1.466) 1.466 21.765 ( 0.000 0.000 1.466) 1.466 21.894 ( 0.000 0.000 -1.453) 1.453 21.894 ( 0.000 0.000 -1.453) 1.453 26.942 ( 0.000 0.000 1.925) 1.925 26.942 ( 0.000 0.000 1.925) 1.925 27.211 ( 0.000 0.000 -5.074) 5.074 27.211 ( 0.000 0.000 -5.074) 5.074 27.782 ( 0.000 0.000 4.394) 4.394 27.782 ( 0.000 0.000 4.394) 4.394 27.993 ( 0.000 0.000 -1.294) 1.294 27.993 ( -0.000 0.000 -1.294) 1.294 28.590 ( 0.000 0.000 2.278) 2.278 28.727 ( 0.000 0.000 -0.997) 0.997 29.826 ( 0.000 0.000 7.126) 7.126 30.051 ( 0.000 0.000 1.437) 1.437 30.051 ( 0.000 0.000 1.437) 1.437 30.177 ( 0.000 0.000 -1.374) 1.374 30.177 ( 0.000 0.000 -1.374) 1.374 30.721 ( -0.000 0.000 -14.772) 14.772 32.472 ( 0.000 0.000 11.324) 11.324 33.116 ( 0.000 0.000 -5.129) 5.129 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 21.089 12.176 22.614) 33.233 1.129 ( 22.815 13.172 22.063) 34.363 1.681 ( 17.606 10.165 19.694) 28.304 1.975 ( 0.939 0.542 -1.576) 1.913 2.114 ( -3.398 -1.962 -1.593) 4.235 2.135 ( -1.666 -0.962 -3.356) 3.868 2.386 ( 3.881 2.241 44.792) 45.015 3.239 ( 2.044 1.180 -2.082) 3.147 3.387 ( 8.241 4.758 -11.696) 15.078 3.823 ( -1.080 -0.623 6.132) 6.257 3.861 ( -0.128 -0.074 7.594) 7.595 4.200 ( -12.110 -6.991 -18.269) 23.006 4.302 ( 0.048 0.028 -23.106) 23.106 4.538 ( 0.164 0.094 1.897) 1.906 4.542 ( 3.097 1.788 -1.839) 4.021 4.751 ( 7.319 4.225 10.853) 13.755 5.126 ( -0.249 -0.144 0.219) 0.362 5.686 ( -3.323 -1.919 -6.196) 7.288 5.722 ( -8.710 -5.029 8.853) 13.398 5.767 ( -4.364 -2.519 1.558) 5.274 6.351 ( -2.861 -1.652 -5.205) 6.165 6.397 ( 0.858 0.495 -6.324) 6.401 6.741 ( 9.659 5.577 7.842) 13.635 6.817 ( 16.137 9.317 8.187) 20.353 7.139 ( -14.430 -8.331 -2.245) 16.813 7.441 ( -3.180 -1.836 -14.432) 14.891 7.717 ( 2.578 1.489 -20.278) 20.496 7.764 ( 9.361 5.405 -7.047) 12.903 8.255 ( -7.052 -4.072 12.257) 14.715 8.307 ( -1.649 -0.952 12.876) 13.016 8.987 ( -10.034 -5.793 5.801) 12.957 9.255 ( -28.261 -16.316 -4.412) 32.930 9.660 ( -27.045 -15.614 33.152) 45.544 9.681 ( -9.496 -5.483 0.022) 10.965 10.239 ( -7.248 -4.185 -5.898) 10.239 10.418 ( -5.382 -3.107 4.612) 7.739 10.568 ( -1.378 -0.796 2.531) 2.989 10.636 ( 2.399 1.385 4.879) 5.611 10.731 ( 4.216 2.434 2.363) 5.412 10.954 ( 1.854 1.070 8.746) 9.004 11.082 ( 4.738 2.736 -9.285) 10.777 11.276 ( -0.090 -0.052 2.336) 2.338 11.311 ( 1.213 0.701 -0.209) 1.417 11.498 ( 12.441 7.183 2.736) 14.624 11.909 ( 3.542 2.045 12.937) 13.568 11.988 ( -7.821 -4.516 -10.175) 13.605 12.851 ( 14.055 8.115 6.696) 17.557 13.279 ( 10.207 5.893 -6.532) 13.475 13.639 ( 0.663 0.383 -7.861) 7.898 13.849 ( 14.545 8.398 -39.418) 42.847 14.227 ( 3.803 2.195 -0.507) 4.420 14.901 ( 6.146 3.549 18.231) 19.564 15.092 ( -5.748 -3.319 -14.856) 16.271 15.178 ( 16.926 9.772 4.858) 20.139 15.700 ( 3.530 2.038 -5.846) 7.127 15.723 ( 5.479 3.163 -4.076) 7.526 16.238 ( -2.998 -1.731 0.398) 3.485 16.281 ( -0.700 -0.404 0.289) 0.859 16.654 ( -7.210 -4.163 13.952) 16.247 17.164 ( -1.124 -0.649 -3.293) 3.539 18.560 ( -1.657 -0.957 3.778) 4.235 18.989 ( -8.571 -4.949 -4.104) 10.715 21.772 ( 0.403 0.233 1.706) 1.768 21.777 ( -1.205 -0.696 0.279) 1.419 21.849 ( -3.784 -2.185 -0.990) 4.481 22.211 ( 17.014 9.823 -24.557) 31.448 26.929 ( -1.360 -0.785 1.954) 2.507 26.950 ( 0.396 0.229 -1.211) 1.295 27.127 ( -7.034 -4.061 -3.329) 8.778 27.202 ( -0.768 -0.443 -4.742) 4.824 27.773 ( -0.512 -0.295 3.100) 3.156 27.778 ( -0.140 -0.081 4.380) 4.383 27.980 ( -0.818 -0.472 -1.768) 2.005 28.010 ( 1.582 0.914 -1.836) 2.590 28.598 ( 0.597 0.345 2.395) 2.492 28.713 ( -1.374 -0.794 -0.232) 1.604 29.563 ( -26.016 -15.020 39.203) 49.390 29.746 ( -3.443 -1.988 5.797) 7.029 30.115 ( 0.718 0.415 1.411) 1.637 30.140 ( 3.083 1.780 0.483) 3.593 30.283 ( 9.892 5.711 0.577) 11.437 30.754 ( -0.707 -0.408 -9.554) 9.589 32.304 ( -7.589 -4.382 10.820) 13.923 33.008 ( -9.270 -5.352 -5.914) 12.229 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -0.919 -0.531 12.888) 12.931 1.527 ( 18.761 10.832 7.843) 23.039 1.910 ( 3.033 1.751 5.155) 6.232 1.979 ( -0.684 -0.395 -5.869) 5.922 2.114 ( 0.506 0.292 0.332) 0.672 2.126 ( 9.652 5.573 1.126) 11.202 2.719 ( 17.976 10.378 32.448) 38.519 3.297 ( 2.489 1.437 0.278) 2.888 3.558 ( 6.942 4.008 -0.348) 8.024 3.715 ( -14.857 -8.578 -13.332) 21.727 3.846 ( 4.154 2.398 5.802) 7.528 3.885 ( -7.605 -4.391 12.649) 15.398 4.338 ( 2.550 1.472 -23.085) 23.273 4.519 ( -1.026 -0.593 -0.687) 1.370 4.634 ( 4.487 2.591 -6.524) 8.331 4.950 ( 9.498 5.484 11.066) 15.580 5.148 ( 1.560 0.901 11.347) 11.489 5.525 ( -8.153 -4.707 16.093) 18.644 5.647 ( 0.129 0.075 -5.162) 5.164 5.701 ( -0.717 -0.414 -2.652) 2.778 6.289 ( -2.855 -1.649 -6.194) 7.017 6.429 ( 1.536 0.887 -6.438) 6.678 6.715 ( -13.091 -7.558 -3.285) 15.469 7.049 ( 6.818 3.936 6.648) 10.304 7.169 ( 13.820 7.979 -2.158) 16.103 7.343 ( -5.736 -3.312 -24.651) 25.525 7.760 ( 0.160 0.092 -9.621) 9.623 7.867 ( -0.127 -0.073 -5.340) 5.342 8.026 ( -10.840 -6.259 7.897) 14.800 8.237 ( -6.426 -3.710 10.579) 12.922 8.670 ( -18.846 -10.881 3.221) 21.998 8.834 ( -3.061 -1.767 11.277) 11.818 9.108 ( -19.870 -11.472 36.509) 43.120 9.411 ( -12.824 -7.404 16.322) 22.038 10.294 ( 5.029 2.903 -21.236) 22.015 10.339 ( -2.315 -1.336 -14.598) 14.841 10.506 ( -3.347 -1.932 -0.640) 3.918 10.642 ( -0.861 -0.497 0.218) 1.018 10.830 ( 3.250 1.876 4.177) 5.615 10.974 ( 1.005 0.580 2.553) 2.805 11.237 ( 4.605 2.659 -2.677) 5.954 11.282 ( 0.548 0.316 3.492) 3.549 11.352 ( 2.457 1.418 0.323) 2.855 11.643 ( -4.996 -2.884 -9.691) 11.278 11.872 ( 3.396 1.961 4.329) 5.841 12.135 ( 15.382 8.881 3.229) 18.052 13.218 ( 16.433 9.487 1.790) 19.059 13.383 ( 2.402 1.387 -1.420) 3.116 13.677 ( 3.654 2.110 6.972) 8.149 14.145 ( 12.062 6.964 -30.786) 33.790 14.369 ( 8.307 4.796 -13.147) 16.274 14.900 ( -10.388 -5.998 -16.407) 20.324 15.045 ( 5.964 3.443 15.957) 17.379 15.395 ( 4.322 2.496 7.403) 8.928 15.793 ( 4.089 2.361 -5.276) 7.081 15.851 ( 4.764 2.750 5.908) 8.072 16.157 ( -3.929 -2.269 0.609) 4.578 16.263 ( -0.824 -0.476 3.651) 3.773 16.494 ( -6.743 -3.893 13.317) 15.426 17.125 ( -2.283 -1.318 -4.462) 5.182 18.558 ( 1.104 0.637 -0.313) 1.312 18.778 ( -8.712 -5.030 -2.497) 10.365 21.688 ( -8.109 -4.682 0.890) 9.405 21.727 ( -3.095 -1.787 -0.213) 3.581 21.823 ( 1.729 0.998 1.522) 2.510 22.424 ( 3.372 1.947 -21.755) 22.100 26.831 ( -8.874 -5.123 1.489) 10.354 26.950 ( -0.430 -0.248 -5.007) 5.031 26.983 ( -3.335 -1.926 0.253) 3.860 27.181 ( -0.969 -0.559 -4.438) 4.577 27.770 ( 0.275 0.159 1.135) 1.178 27.784 ( 0.638 0.368 4.445) 4.505 27.970 ( 0.028 0.016 -3.254) 3.254 28.060 ( 2.695 1.556 -2.734) 4.143 28.611 ( 0.526 0.304 2.516) 2.588 28.673 ( -1.760 -1.016 2.618) 3.314 29.277 ( -2.308 -1.333 35.007) 35.108 29.717 ( 0.541 0.312 4.955) 4.994 30.140 ( 1.284 0.741 2.040) 2.522 30.200 ( 2.872 1.658 -0.215) 3.323 30.505 ( 8.504 4.910 1.392) 9.918 30.693 ( -4.323 -2.496 -3.905) 6.337 32.185 ( -3.992 -2.305 1.552) 4.864 32.742 ( -13.459 -7.770 -7.640) 17.317 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -12.805 -7.393 13.924) 20.310 1.788 ( 3.687 2.129 -4.176) 5.964 1.873 ( -3.385 -1.954 2.225) 4.498 2.014 ( 4.807 2.776 -3.392) 6.505 2.164 ( 4.335 2.503 5.502) 7.439 2.481 ( 15.761 9.099 7.168) 19.559 2.930 ( 3.725 2.151 19.667) 20.132 3.180 ( -18.444 -10.648 -0.544) 21.304 3.418 ( -1.887 -1.089 6.269) 6.637 3.540 ( -5.950 -3.435 14.934) 16.438 3.826 ( -1.245 -0.719 15.829) 15.894 4.255 ( 18.946 10.938 -13.046) 25.471 4.407 ( 9.602 5.544 1.147) 11.147 4.545 ( 4.559 2.632 -14.908) 15.810 4.728 ( 3.493 2.017 -2.412) 4.699 5.141 ( 7.173 4.142 6.385) 10.458 5.171 ( 0.998 0.576 -2.166) 2.454 5.372 ( -5.440 -3.141 18.170) 19.226 5.670 ( 1.916 1.106 -4.000) 4.571 5.762 ( 4.921 2.841 -4.054) 6.981 6.208 ( -6.685 -3.860 -8.635) 11.582 6.416 ( -10.628 -6.136 1.894) 12.417 6.466 ( 2.155 1.244 -5.795) 6.307 7.178 ( 3.529 2.037 4.069) 5.759 7.181 ( -8.556 -4.940 -23.840) 25.806 7.356 ( 1.329 0.767 -17.052) 17.121 7.729 ( 0.451 0.260 1.600) 1.683 7.794 ( -5.394 -3.114 -3.390) 7.091 7.891 ( -2.324 -1.342 1.236) 2.955 7.978 ( -12.591 -7.269 4.993) 15.372 8.502 ( -0.379 -0.219 11.681) 11.689 8.752 ( -12.289 -7.095 27.596) 31.030 8.825 ( 1.514 0.874 19.778) 19.855 9.166 ( -8.553 -4.938 20.665) 22.903 10.296 ( -1.673 -0.966 -17.652) 17.758 10.384 ( 2.677 1.546 -15.887) 16.186 10.444 ( -1.966 -1.135 -5.115) 5.596 10.626 ( -0.335 -0.193 -3.711) 3.731 10.861 ( 0.268 0.155 3.700) 3.713 11.005 ( 1.689 0.975 -2.248) 2.976 11.227 ( -7.553 -4.361 -3.844) 9.531 11.267 ( -0.894 -0.516 0.133) 1.041 11.416 ( 2.929 1.691 2.099) 3.981 11.515 ( -1.161 -0.670 0.067) 1.342 11.997 ( 4.839 2.794 5.340) 7.729 12.506 ( 15.699 9.064 -6.222) 19.165 13.434 ( 2.740 1.582 1.188) 3.380 13.475 ( 5.947 3.434 3.510) 7.712 13.857 ( 12.202 7.045 1.105) 14.133 14.346 ( 3.483 2.011 -22.507) 22.864 14.548 ( 6.633 3.830 -15.084) 16.917 14.682 ( -6.549 -3.781 -16.446) 18.101 15.144 ( 2.788 1.610 11.394) 11.840 15.453 ( 1.727 0.997 7.599) 7.857 15.850 ( 0.631 0.365 -4.198) 4.260 15.923 ( 1.967 1.136 11.852) 12.068 16.075 ( -3.218 -1.858 0.541) 3.755 16.253 ( 0.067 0.039 9.153) 9.153 16.359 ( -5.297 -3.058 12.452) 13.873 17.071 ( -2.259 -1.304 -6.119) 6.652 18.592 ( 1.680 0.970 -0.815) 2.104 18.651 ( -2.399 -1.385 -0.779) 2.877 21.484 ( -9.159 -5.288 1.794) 10.727 21.649 ( -3.557 -2.054 -1.525) 4.381 21.869 ( 1.996 1.152 2.511) 3.408 22.437 ( -0.946 -0.546 -14.162) 14.204 26.612 ( -8.958 -5.172 2.771) 10.708 26.936 ( -0.626 -0.361 -7.144) 7.181 26.948 ( -0.745 -0.430 1.358) 1.607 27.163 ( -0.638 -0.368 -4.693) 4.751 27.780 ( 0.533 0.307 0.164) 0.636 27.800 ( 0.615 0.355 5.521) 5.566 27.979 ( 0.591 0.341 -4.745) 4.793 28.120 ( 2.420 1.397 -3.444) 4.435 28.619 ( 0.235 0.135 2.549) 2.563 28.646 ( -0.709 -0.409 2.960) 3.071 29.336 ( 5.738 3.313 23.978) 24.877 29.748 ( 1.729 0.998 3.814) 4.305 30.160 ( 0.170 0.098 3.638) 3.644 30.271 ( 3.392 1.959 0.030) 3.917 30.581 ( -5.132 -2.963 -0.277) 5.932 30.637 ( 3.313 1.913 1.847) 4.248 32.109 ( -2.839 -1.639 -3.887) 5.085 32.456 ( -11.199 -6.466 -9.387) 15.980 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -6.801 -3.927 19.910) 21.403 1.809 ( 0.034 0.019 -7.106) 7.106 1.813 ( -1.581 -0.913 3.372) 3.834 2.096 ( 1.846 1.066 -4.243) 4.748 2.312 ( 7.518 4.341 12.625) 15.321 2.674 ( 2.063 1.191 -5.457) 5.954 2.774 ( -14.140 -8.164 10.653) 19.496 3.073 ( 9.138 5.276 34.473) 36.052 3.374 ( -7.990 -4.613 15.028) 17.634 3.418 ( 0.231 0.133 10.474) 10.477 3.804 ( -0.615 -0.355 14.742) 14.759 4.317 ( -0.718 -0.414 1.671) 1.866 4.622 ( 3.329 1.922 -15.903) 16.361 4.768 ( 0.331 0.191 2.333) 2.364 4.919 ( 16.192 9.348 -7.380) 20.100 5.204 ( -3.288 -1.898 -1.787) 4.196 5.211 ( 1.854 1.071 -12.770) 12.948 5.405 ( 13.707 7.914 8.000) 17.735 5.717 ( 1.541 0.889 -6.932) 7.157 5.852 ( 2.318 1.338 -6.706) 7.220 5.869 ( -20.690 -11.946 -5.424) 24.499 6.348 ( 0.825 0.476 3.372) 3.504 6.532 ( 3.050 1.761 0.363) 3.541 6.999 ( -6.022 -3.477 -22.589) 23.635 7.210 ( 0.046 0.027 3.406) 3.407 7.307 ( -2.529 -1.460 -26.264) 26.426 7.672 ( -3.760 -2.171 -1.853) 4.721 7.788 ( 2.456 1.418 3.197) 4.273 7.804 ( -3.357 -1.938 9.591) 10.344 7.857 ( -0.908 -0.524 0.228) 1.073 8.513 ( 0.114 0.066 18.847) 18.847 8.570 ( -3.637 -2.100 16.479) 17.006 8.868 ( 1.511 0.872 23.970) 24.033 9.039 ( -2.821 -1.629 23.862) 24.083 10.268 ( -0.681 -0.393 -16.886) 16.904 10.417 ( 0.519 0.300 -11.977) 11.992 10.417 ( -0.570 -0.329 -8.279) 8.305 10.626 ( 0.165 0.095 -5.492) 5.495 10.881 ( 1.937 1.118 1.500) 2.693 11.033 ( -7.203 -4.159 -6.342) 10.460 11.040 ( 1.068 0.617 -4.629) 4.791 11.237 ( -1.098 -0.634 -0.497) 1.362 11.466 ( 1.261 0.728 3.286) 3.594 11.540 ( 1.296 0.748 6.097) 6.278 12.067 ( 1.510 0.872 5.585) 5.851 12.758 ( 5.915 3.415 -10.787) 12.768 13.513 ( 3.452 1.993 3.690) 5.431 13.543 ( 1.175 0.679 6.288) 6.432 14.107 ( 7.506 4.333 -9.208) 12.645 14.263 ( -5.863 -3.385 -16.449) 17.788 14.633 ( 1.185 0.684 -14.364) 14.429 14.670 ( 1.850 1.068 -18.058) 18.184 15.177 ( 0.478 0.276 9.173) 9.190 15.484 ( 0.938 0.542 6.810) 6.896 15.837 ( -0.925 -0.534 -1.382) 1.747 15.945 ( 0.212 0.122 10.751) 10.753 16.027 ( -0.936 -0.540 0.231) 1.105 16.261 ( 0.399 0.230 11.183) 11.192 16.270 ( -2.254 -1.301 15.129) 15.351 17.035 ( -0.845 -0.488 -6.728) 6.798 18.621 ( 0.737 0.426 -0.021) 0.852 18.644 ( 0.630 0.364 -0.092) 0.734 21.325 ( -4.191 -2.420 2.553) 5.471 21.587 ( -1.617 -0.933 -2.756) 3.329 21.902 ( 0.808 0.467 3.048) 3.188 22.415 ( -0.663 -0.383 -10.288) 10.316 26.470 ( -3.371 -1.946 3.895) 5.506 26.926 ( -0.257 -0.148 -8.071) 8.077 26.938 ( -0.203 -0.117 1.529) 1.547 27.153 ( -0.198 -0.115 -5.065) 5.071 27.790 ( 0.235 0.136 -0.156) 0.313 27.809 ( 0.198 0.114 6.414) 6.418 27.990 ( 0.306 0.177 -5.326) 5.338 28.159 ( 0.948 0.548 -3.792) 3.947 28.622 ( 0.053 0.031 2.555) 2.556 28.637 ( -0.160 -0.093 2.388) 2.395 29.462 ( 3.980 2.298 17.630) 18.219 29.778 ( 0.741 0.428 2.820) 2.947 30.146 ( -0.986 -0.569 6.096) 6.202 30.337 ( 1.948 1.125 0.228) 2.261 30.494 ( -2.171 -1.254 1.304) 2.826 30.669 ( 0.213 0.123 2.681) 2.692 32.063 ( -1.129 -0.652 -6.457) 6.588 32.278 ( -4.280 -2.471 -10.560) 11.660 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 5.821 10.082 10.652) 15.779 1.477 ( 11.635 20.153 14.938) 27.653 1.882 ( 4.456 7.718 3.060) 9.423 1.984 ( 0.544 0.943 -4.049) 4.193 2.068 ( -2.568 -4.448 -0.323) 5.146 2.123 ( 2.154 3.730 -2.102) 4.792 2.605 ( 11.399 19.744 41.010) 46.921 3.310 ( 3.616 6.264 -1.261) 7.342 3.493 ( 3.775 6.538 -6.370) 9.878 3.792 ( -1.791 -3.103 6.598) 7.508 3.820 ( -2.947 -5.104 2.023) 6.232 3.955 ( -8.537 -14.787 -4.656) 17.698 4.320 ( -0.092 -0.160 -25.058) 25.058 4.495 ( 0.048 0.083 -4.263) 4.264 4.652 ( 3.303 5.721 0.524) 6.626 4.861 ( 3.601 6.237 10.729) 12.922 5.154 ( 2.093 3.626 11.041) 11.808 5.522 ( -6.515 -11.284 13.483) 18.750 5.682 ( 0.311 0.539 -5.564) 5.599 5.721 ( -1.011 -1.752 -0.414) 2.065 6.337 ( -1.498 -2.595 -7.129) 7.733 6.406 ( 1.579 2.735 -5.268) 6.142 6.798 ( -5.364 -9.290 -4.421) 11.602 6.978 ( 3.296 5.709 7.183) 9.749 7.093 ( 7.177 12.430 1.462) 14.428 7.384 ( -2.449 -4.242 -22.376) 22.906 7.735 ( -0.092 -0.159 -12.809) 12.810 7.840 ( -0.957 -1.657 -4.106) 4.530 8.135 ( -3.440 -5.959 7.514) 10.189 8.268 ( -1.644 -2.848 12.984) 13.394 8.732 ( -13.230 -22.915 3.446) 26.683 8.926 ( -4.190 -7.257 7.117) 10.994 9.234 ( -12.766 -22.111 38.847) 46.486 9.502 ( -7.492 -12.977 13.477) 20.154 10.116 ( -3.635 -6.296 -11.475) 13.584 10.411 ( 0.834 1.445 -16.428) 16.513 10.529 ( -1.242 -2.152 0.248) 2.497 10.697 ( 1.406 2.435 -4.809) 5.571 10.822 ( 3.044 5.273 4.119) 7.351 10.981 ( 0.522 0.903 3.336) 3.496 11.209 ( 3.880 6.720 -2.108) 8.041 11.278 ( 1.266 2.193 2.064) 3.267 11.344 ( 1.388 2.405 -1.413) 3.115 11.656 ( 0.775 1.343 -6.850) 7.023 11.886 ( 1.167 2.021 1.109) 2.584 12.022 ( 5.726 9.918 8.451) 14.233 13.035 ( 4.620 8.002 2.355) 9.536 13.458 ( 7.509 13.006 3.525) 15.426 13.683 ( 1.473 2.552 0.824) 3.060 13.999 ( 4.489 7.776 -33.428) 34.613 14.340 ( 4.915 8.513 -12.367) 15.799 14.929 ( -3.864 -6.693 -8.162) 11.241 15.044 ( 2.332 4.039 8.662) 9.837 15.378 ( 4.702 8.145 7.853) 12.252 15.726 ( 1.152 1.996 -4.560) 5.110 15.847 ( 3.827 6.628 1.398) 7.780 16.180 ( -2.251 -3.898 0.547) 4.534 16.268 ( -0.509 -0.881 2.326) 2.538 16.535 ( -4.080 -7.067 13.839) 16.066 17.137 ( -1.267 -2.195 -4.031) 4.762 18.552 ( 0.301 0.522 0.398) 0.722 18.835 ( -5.450 -9.439 -3.017) 11.309 21.739 ( -2.459 -4.259 0.736) 4.973 21.756 ( -1.833 -3.175 0.607) 3.716 21.809 ( 0.120 0.207 0.512) 0.565 22.384 ( 2.892 5.009 -23.926) 24.616 26.881 ( -3.286 -5.692 1.402) 6.720 26.950 ( -0.328 -0.569 -3.494) 3.555 27.004 ( -3.557 -6.161 -1.044) 7.190 27.188 ( -0.515 -0.891 -4.465) 4.582 27.769 ( 0.046 0.079 1.538) 1.541 27.781 ( 0.251 0.434 4.351) 4.380 27.971 ( -0.137 -0.238 -2.864) 2.877 28.044 ( 1.444 2.500 -2.444) 3.783 28.607 ( 0.319 0.552 2.494) 2.574 28.684 ( -1.124 -1.946 1.952) 2.977 29.305 ( -3.862 -6.689 38.458) 39.226 29.717 ( -0.300 -0.519 5.209) 5.243 30.083 ( 0.391 0.677 2.307) 2.436 30.239 ( 1.852 3.208 -1.170) 3.885 30.443 ( 5.620 9.734 1.794) 11.382 30.726 ( -1.464 -2.535 -5.548) 6.273 32.204 ( -3.032 -5.251 3.913) 7.217 32.821 ( -7.514 -13.015 -7.151) 16.643 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -7.332 -10.811 10.234) 16.595 1.799 ( 4.029 11.588 0.748) 12.292 1.899 ( -2.467 -2.970 -2.575) 4.641 2.004 ( 0.668 3.816 0.689) 3.935 2.103 ( 5.190 1.185 2.801) 6.015 2.339 ( 12.915 14.089 6.286) 20.120 2.885 ( 4.168 4.053 18.337) 19.237 3.388 ( -9.364 0.713 -1.584) 9.524 3.522 ( -8.632 -1.165 -1.530) 8.844 3.615 ( -4.192 1.036 10.733) 11.569 3.789 ( 2.104 -5.128 14.279) 15.317 3.977 ( 20.475 10.780 1.597) 23.195 4.292 ( 1.658 -7.641 -16.722) 18.460 4.516 ( 0.910 1.077 -7.799) 7.925 4.762 ( 0.983 9.809 -1.953) 10.050 5.001 ( 9.201 1.409 10.908) 14.340 5.236 ( 0.082 6.550 6.147) 8.983 5.347 ( -1.802 -8.573 16.634) 18.800 5.700 ( -0.304 1.688 -3.263) 3.687 5.749 ( 2.561 6.894 -5.455) 9.156 6.259 ( -4.169 -3.477 -9.370) 10.829 6.449 ( -2.171 -1.923 -4.215) 5.116 6.533 ( -7.693 -7.302 -0.736) 10.632 7.134 ( 4.224 4.433 2.139) 6.486 7.266 ( -5.523 -4.187 -19.920) 21.092 7.296 ( 5.127 2.322 -12.985) 14.152 7.666 ( -0.407 -9.484 -2.235) 9.753 7.754 ( -1.826 -4.093 -2.885) 5.330 8.045 ( -6.209 -0.953 2.715) 6.844 8.140 ( -12.029 -3.378 6.241) 13.967 8.436 ( 1.390 -8.372 8.679) 12.139 8.855 ( -8.008 -7.480 28.464) 30.500 8.889 ( -5.361 -0.819 17.486) 18.308 9.242 ( -8.428 -9.640 19.452) 23.288 10.024 ( 4.731 -15.197 -9.715) 18.648 10.420 ( -0.961 -0.106 -18.046) 18.072 10.500 ( -0.345 -0.547 -2.317) 2.405 10.734 ( -2.478 6.904 -11.797) 13.891 10.874 ( -0.377 0.876 3.268) 3.405 10.995 ( 0.377 0.927 -0.162) 1.014 11.237 ( 0.056 -2.369 4.972) 5.507 11.346 ( 0.045 3.264 -1.124) 3.452 11.412 ( -2.528 6.578 -3.916) 8.062 11.522 ( -2.413 -6.375 -6.852) 9.665 12.063 ( 2.313 15.798 6.383) 17.195 12.329 ( 16.021 12.122 0.070) 20.091 13.166 ( 10.891 -4.466 2.498) 12.033 13.639 ( -5.034 9.283 0.792) 10.590 13.778 ( 7.163 9.173 4.933) 12.641 14.195 ( 12.211 1.706 -27.172) 29.839 14.484 ( 3.197 2.674 -14.380) 14.971 14.744 ( -5.789 -7.289 -15.458) 18.044 15.152 ( 2.097 6.398 11.403) 13.242 15.484 ( 0.619 6.148 10.291) 12.003 15.785 ( 4.150 -0.398 -1.627) 4.475 15.941 ( 1.417 4.354 6.524) 7.971 16.101 ( -2.708 -3.231 0.346) 4.230 16.250 ( -0.595 -1.061 7.158) 7.261 16.400 ( -4.463 -5.522 11.475) 13.494 17.080 ( -2.028 -3.478 -5.592) 6.891 18.569 ( 0.599 -0.293 -0.389) 0.772 18.695 ( -2.863 -1.672 -1.672) 3.713 21.591 ( -8.017 -5.551 1.253) 9.831 21.688 ( -3.269 -1.989 -0.725) 3.895 21.843 ( 2.188 1.124 1.789) 3.041 22.407 ( 0.514 -3.515 -16.186) 16.572 26.696 ( -8.076 -8.336 1.979) 11.775 26.927 ( -0.115 -2.280 -0.108) 2.286 26.948 ( -0.751 -1.156 -4.804) 4.998 27.172 ( -0.577 -0.294 -4.528) 4.574 27.776 ( 0.407 0.480 0.594) 0.866 27.793 ( 0.538 0.484 4.767) 4.822 27.975 ( 0.396 0.518 -4.478) 4.525 28.099 ( 2.030 2.272 -3.090) 4.339 28.616 ( 0.242 0.091 2.511) 2.525 28.652 ( -0.780 -0.975 3.112) 3.353 29.306 ( 3.167 4.757 27.407) 27.996 29.730 ( 1.279 0.990 4.233) 4.531 30.120 ( 2.664 0.080 3.574) 4.458 30.276 ( -0.179 2.139 -0.070) 2.148 30.596 ( 3.659 3.767 1.655) 5.506 30.670 ( -3.458 1.246 -2.763) 4.598 32.105 ( -2.272 -5.963 -1.705) 6.605 32.549 ( -9.612 -11.294 -8.853) 17.272 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -8.417 -10.170 16.688) 21.278 1.803 ( -1.492 -2.444 3.365) 4.418 1.888 ( -2.429 4.850 -7.905) 9.587 2.083 ( 2.080 2.098 -3.818) 4.827 2.233 ( 6.995 6.149 9.326) 13.180 2.620 ( 5.689 3.070 -2.661) 6.991 2.933 ( -0.374 -1.266 17.582) 17.632 3.030 ( -13.151 -3.027 15.226) 20.345 3.461 ( -8.361 -1.785 13.066) 15.615 3.599 ( -5.236 16.530 12.016) 21.096 3.764 ( 0.991 -4.335 15.667) 16.286 4.230 ( 4.558 -13.242 -7.151) 15.724 4.503 ( 10.244 0.258 -9.019) 13.651 4.595 ( 20.430 6.352 -7.081) 22.536 4.876 ( -0.435 12.413 -1.292) 12.488 5.184 ( 10.914 0.991 9.708) 14.640 5.237 ( -1.752 -1.088 5.146) 5.544 5.321 ( -1.622 6.260 -4.720) 8.006 5.729 ( 0.296 2.284 -4.089) 4.693 5.867 ( 0.118 6.629 -7.142) 9.745 6.052 ( -11.960 -11.160 -7.163) 17.858 6.277 ( -0.974 -7.452 1.411) 7.647 6.546 ( 1.722 4.792 -3.395) 6.120 7.060 ( -6.406 -5.551 -13.740) 16.145 7.236 ( -0.843 2.237 -3.000) 3.836 7.301 ( -0.827 -4.730 -23.787) 24.267 7.625 ( 1.880 -7.458 0.680) 7.721 7.727 ( 3.204 -1.043 1.325) 3.621 7.839 ( -8.852 -5.421 2.614) 10.704 8.009 ( -6.709 5.214 6.284) 10.568 8.465 ( 4.071 -1.478 11.091) 11.907 8.625 ( -6.893 -5.523 23.250) 24.871 8.898 ( -1.107 3.988 23.274) 23.639 9.074 ( -3.878 -3.196 21.018) 21.610 9.974 ( 8.765 -18.583 -8.922) 22.400 10.395 ( -0.244 -1.872 -16.527) 16.635 10.497 ( -0.340 0.532 -3.559) 3.615 10.741 ( -4.029 6.111 -11.937) 14.003 10.861 ( 0.493 -1.706 -0.305) 1.802 10.994 ( -1.307 -2.212 -0.219) 2.578 11.176 ( -4.832 1.184 -4.809) 6.919 11.300 ( -1.343 -2.366 2.616) 3.774 11.419 ( -2.499 6.241 -4.658) 8.179 11.557 ( 1.655 4.244 3.013) 5.462 12.209 ( -3.960 16.990 5.895) 18.414 12.680 ( 10.603 9.990 -6.436) 15.926 13.337 ( 13.695 -3.861 4.711) 14.988 13.598 ( -4.387 2.591 4.089) 6.533 13.963 ( 8.510 -0.570 -6.183) 10.535 14.297 ( -3.414 -7.080 -16.721) 18.476 14.449 ( 5.296 -8.607 -17.615) 20.308 14.740 ( 2.449 5.866 -16.337) 17.530 15.219 ( -1.165 6.383 8.144) 10.413 15.543 ( -1.142 7.210 10.481) 12.773 15.826 ( 1.083 -0.538 0.737) 1.416 15.978 ( -1.414 2.158 7.304) 7.746 16.048 ( -1.257 0.288 1.525) 1.997 16.223 ( 0.090 -3.755 12.482) 13.035 16.303 ( -2.052 -1.804 9.641) 10.020 17.015 ( -0.550 -4.804 -6.896) 8.422 18.559 ( 1.056 -2.814 1.751) 3.478 18.709 ( -0.131 5.948 -1.769) 6.207 21.405 ( -7.713 -3.288 2.019) 8.624 21.619 ( -3.005 -0.590 -2.288) 3.823 21.887 ( 1.673 0.808 2.425) 3.055 22.372 ( 1.308 -5.716 -10.620) 12.131 26.512 ( -5.287 -4.933 3.496) 8.031 26.910 ( 0.911 -2.631 1.211) 3.036 26.929 ( -0.432 -0.747 -7.198) 7.250 27.164 ( -0.502 0.410 -4.886) 4.928 27.787 ( 0.325 0.303 1.089) 1.176 27.804 ( 0.385 0.143 4.701) 4.719 27.988 ( 0.371 0.608 -5.375) 5.422 28.147 ( 1.419 1.258 -3.503) 3.983 28.617 ( 0.174 -0.412 2.459) 2.500 28.639 ( -0.200 -0.255 2.630) 2.650 29.444 ( 4.376 7.865 19.486) 21.464 29.763 ( 1.353 0.573 3.233) 3.551 30.134 ( -0.224 -2.724 5.496) 6.138 30.294 ( 1.810 -0.115 1.969) 2.678 30.611 ( -3.550 4.182 -0.017) 5.486 30.676 ( -1.194 3.952 0.351) 4.143 32.020 ( 0.368 -7.562 -4.990) 9.067 32.322 ( -6.111 -6.820 -10.358) 13.826 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 1.837 -3.182 21.009) 21.328 1.778 ( 0.781 -1.352 4.928) 5.169 1.890 ( -3.170 5.491 -9.383) 11.325 2.108 ( 0.375 -0.650 -4.574) 4.635 2.382 ( -1.375 2.382 10.945) 11.286 2.646 ( 2.094 -3.628 -6.079) 7.382 2.722 ( -2.734 4.736 14.344) 15.351 3.124 ( -0.366 0.633 34.070) 34.078 3.319 ( -0.845 1.464 9.435) 9.586 3.647 ( -10.505 18.195 13.838) 25.158 3.747 ( 2.145 -3.716 16.194) 16.753 4.200 ( 8.388 -14.529 -2.102) 16.908 4.527 ( 1.863 -3.227 -7.727) 8.579 4.874 ( -0.493 0.854 0.713) 1.217 4.981 ( -3.201 5.545 -6.794) 9.336 5.189 ( -1.131 1.959 -5.688) 6.121 5.343 ( -1.928 3.339 -9.281) 10.050 5.425 ( 6.100 -10.566 1.988) 12.361 5.577 ( 1.100 -1.905 -4.337) 4.863 5.823 ( -2.918 5.054 0.261) 5.842 5.977 ( -4.255 7.370 -13.649) 16.085 6.238 ( 5.209 -9.022 4.102) 11.196 6.610 ( -1.627 2.819 -0.060) 3.255 6.956 ( -0.160 0.276 -16.841) 16.844 7.226 ( 1.205 -2.086 -15.103) 15.294 7.267 ( -0.632 1.095 -11.831) 11.898 7.597 ( 3.718 -6.439 2.734) 7.922 7.714 ( 0.254 -0.440 2.366) 2.420 7.788 ( 0.782 -1.355 2.059) 2.585 7.974 ( -3.516 6.090 7.124) 10.011 8.500 ( 0.665 -1.152 12.689) 12.758 8.534 ( 0.479 -0.830 18.192) 18.217 8.905 ( -0.353 0.611 25.276) 25.286 9.036 ( -1.450 2.512 23.033) 23.215 9.958 ( 10.870 -18.827 -8.727) 23.426 10.383 ( 0.892 -1.544 -17.349) 17.440 10.497 ( -0.375 0.650 -2.152) 2.279 10.734 ( -2.861 4.956 -11.736) 13.057 10.869 ( 2.919 -5.055 -5.766) 8.205 10.937 ( -0.938 1.624 3.684) 4.134 11.154 ( -3.399 5.888 -8.527) 10.905 11.279 ( 0.896 -1.552 6.966) 7.193 11.428 ( -3.383 5.859 -5.724) 8.863 11.595 ( -1.573 2.724 3.932) 5.035 12.257 ( -9.151 15.850 6.139) 19.304 12.822 ( -2.126 3.683 -8.416) 9.429 13.460 ( 2.895 -5.014 6.057) 8.379 13.577 ( -0.450 0.779 4.255) 4.349 14.040 ( 5.574 -9.654 -10.205) 15.113 14.163 ( 4.681 -8.107 -12.669) 15.752 14.473 ( 4.833 -8.370 -17.383) 19.889 14.799 ( -2.528 4.379 -20.530) 21.144 15.243 ( -4.077 7.061 8.838) 12.025 15.572 ( -3.838 6.647 10.297) 12.843 15.826 ( -0.029 0.051 1.383) 1.384 15.967 ( -0.451 0.782 5.995) 6.063 16.043 ( -1.494 2.587 3.542) 4.633 16.199 ( 2.393 -4.144 14.727) 15.485 16.286 ( -0.627 1.087 8.746) 8.836 16.984 ( 2.659 -4.606 -7.244) 8.986 18.557 ( 1.854 -3.212 2.728) 4.604 18.745 ( -3.403 5.894 -1.806) 7.041 21.317 ( -0.675 1.168 2.442) 2.790 21.590 ( -0.796 1.379 -3.112) 3.496 21.906 ( 0.011 -0.019 2.673) 2.673 22.354 ( 3.099 -5.367 -8.737) 10.712 26.442 ( 0.549 -0.951 4.089) 4.234 26.906 ( 1.548 -2.681 1.924) 3.645 26.922 ( 0.164 -0.284 -8.279) 8.286 27.162 ( -0.425 0.736 -5.081) 5.152 27.791 ( 0.005 -0.009 1.691) 1.691 27.808 ( 0.051 -0.088 4.314) 4.315 27.995 ( -0.169 0.293 -5.566) 5.576 28.165 ( -0.066 0.114 -3.630) 3.633 28.616 ( 0.320 -0.555 2.426) 2.509 28.637 ( 0.009 -0.016 2.364) 2.364 29.535 ( -2.878 4.984 16.113) 17.110 29.778 ( 0.149 -0.259 2.805) 2.821 30.101 ( 2.196 -3.803 7.069) 8.322 30.317 ( 0.479 -0.830 2.870) 3.025 30.602 ( -3.504 6.069 0.081) 7.009 30.681 ( -2.447 4.238 0.746) 4.950 31.985 ( 4.088 -7.080 -6.119) 10.212 32.236 ( 1.014 -1.756 -11.001) 11.186 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -7.111 -12.316 14.748) 20.488 1.804 ( -2.103 -3.643 2.877) 5.096 1.942 ( 1.659 2.873 -6.970) 7.720 2.065 ( 0.632 1.094 -3.570) 3.787 2.209 ( 5.335 9.240 6.839) 12.673 2.581 ( 3.909 6.770 -1.438) 7.949 2.908 ( 1.755 3.040 19.652) 19.963 3.193 ( -6.997 -12.119 6.707) 15.518 3.562 ( -2.099 -3.636 13.642) 14.274 3.661 ( -2.540 -4.399 15.913) 16.704 3.859 ( 9.822 17.012 2.900) 19.857 4.068 ( -6.987 -12.101 -5.850) 15.148 4.239 ( 9.200 15.935 -4.006) 18.831 4.541 ( 0.822 1.424 -5.138) 5.394 4.971 ( 5.519 9.560 -7.664) 13.438 5.088 ( 4.831 8.368 15.181) 17.995 5.221 ( -0.978 -1.693 10.979) 11.152 5.373 ( 2.086 3.613 -0.265) 4.181 5.743 ( 1.904 3.298 -4.489) 5.887 5.909 ( 4.799 8.312 -11.208) 14.756 6.079 ( -9.378 -16.244 -7.467) 20.188 6.264 ( -5.217 -9.036 1.407) 10.528 6.551 ( 1.394 2.415 -4.798) 5.549 7.096 ( -3.463 -5.998 -2.483) 7.357 7.246 ( -2.465 -4.270 -30.801) 31.193 7.285 ( 1.746 3.024 -3.391) 4.867 7.564 ( -1.727 -2.992 -0.206) 3.461 7.689 ( -0.753 -1.303 -0.321) 1.539 7.900 ( -5.332 -9.236 2.503) 10.954 8.109 ( -1.661 -2.877 11.675) 12.138 8.406 ( 1.947 3.372 5.303) 6.579 8.662 ( -4.874 -8.443 24.492) 26.361 8.935 ( -0.114 -0.197 22.493) 22.494 9.094 ( -1.796 -3.110 19.293) 19.624 9.791 ( -5.087 -8.811 -7.156) 12.439 10.379 ( -1.611 -2.791 -12.571) 12.978 10.502 ( 0.237 0.410 -6.602) 6.619 10.815 ( 0.680 1.179 -11.535) 11.615 10.832 ( -2.322 -4.021 -1.602) 4.912 11.004 ( -0.069 -0.120 1.466) 1.472 11.182 ( -1.680 -2.909 8.278) 8.934 11.315 ( -2.236 -3.873 -13.349) 14.078 11.499 ( 3.163 5.479 0.149) 6.328 11.589 ( 3.702 6.412 -6.315) 9.731 12.355 ( 7.256 12.568 6.864) 16.053 12.649 ( 11.550 20.004 -1.091) 23.125 13.137 ( 1.323 2.291 4.722) 5.413 13.689 ( -1.023 -1.772 6.324) 6.647 13.862 ( -0.884 -1.531 -8.393) 8.577 14.262 ( -0.464 -0.804 -18.605) 18.628 14.371 ( -4.953 -8.579 -16.599) 19.330 14.738 ( 3.069 5.316 -16.004) 17.141 15.275 ( 3.669 6.354 7.739) 10.664 15.595 ( 2.802 4.854 13.617) 14.725 15.812 ( 1.537 2.663 1.443) 3.397 16.002 ( 0.121 0.209 5.409) 5.414 16.057 ( 0.248 0.430 2.509) 2.558 16.209 ( -1.886 -3.266 12.216) 12.785 16.307 ( -1.683 -2.915 6.122) 6.986 16.991 ( -3.223 -5.583 -6.976) 9.499 18.538 ( -1.091 -1.890 2.568) 3.370 18.741 ( 2.936 5.085 -2.314) 6.311 21.464 ( -4.232 -7.329 1.648) 8.622 21.654 ( -0.857 -1.485 -2.163) 2.760 21.871 ( 0.990 1.715 1.904) 2.747 22.318 ( -2.751 -4.765 -10.386) 11.753 26.536 ( -4.310 -7.466 3.205) 9.197 26.884 ( -1.066 -1.847 2.230) 3.086 26.929 ( -0.498 -0.862 -7.662) 7.726 27.170 ( 0.053 0.092 -4.808) 4.809 27.785 ( 0.211 0.366 2.446) 2.482 27.801 ( 0.230 0.398 2.988) 3.024 27.988 ( 0.435 0.753 -5.503) 5.571 28.140 ( 1.061 1.838 -3.244) 3.876 28.613 ( -0.187 -0.325 2.398) 2.427 28.639 ( -0.211 -0.366 2.740) 2.773 29.449 ( 5.437 9.418 20.396) 23.114 29.753 ( 0.720 1.247 3.441) 3.730 30.120 ( -1.165 -2.018 5.515) 5.987 30.280 ( 0.184 0.320 2.672) 2.697 30.631 ( 0.003 0.005 1.560) 1.560 30.752 ( 3.547 6.144 -3.837) 8.066 31.966 ( -4.537 -7.859 -3.599) 9.762 32.342 ( -5.409 -9.369 -10.324) 14.954 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -3.161 -6.717 21.174) 22.438 1.758 ( -0.301 -1.726 5.467) 5.741 1.966 ( -1.000 2.106 -9.612) 9.890 2.077 ( 1.102 -1.200 -4.415) 4.706 2.396 ( 4.745 7.915 4.636) 10.327 2.576 ( -0.050 -4.971 -4.937) 7.006 2.940 ( -10.869 5.969 13.936) 18.654 3.124 ( 4.973 9.448 27.661) 29.650 3.420 ( -9.341 -2.313 13.653) 16.704 3.602 ( 3.276 -9.071 17.407) 19.900 3.839 ( 5.578 -21.209 -1.509) 21.982 4.119 ( -10.703 29.061 7.879) 31.956 4.512 ( 1.830 1.318 -6.289) 6.681 4.701 ( 23.057 3.292 -8.586) 24.823 5.085 ( -1.934 2.099 -2.602) 3.862 5.160 ( 1.288 0.927 5.984) 6.191 5.283 ( 1.230 -1.370 -9.089) 9.274 5.391 ( -1.706 3.765 1.541) 4.411 5.683 ( -10.638 -6.651 -1.269) 12.610 5.855 ( 3.607 0.789 3.800) 5.298 6.057 ( 1.152 4.023 -15.430) 15.987 6.119 ( -2.113 -6.948 -1.119) 7.348 6.602 ( 2.696 1.126 -4.683) 5.520 7.017 ( -3.823 1.491 1.105) 4.250 7.147 ( 0.009 -6.989 -33.715) 34.432 7.330 ( -1.027 3.724 -2.300) 4.496 7.482 ( 0.030 -7.788 2.002) 8.042 7.727 ( 1.772 1.297 -2.181) 3.095 7.769 ( -2.177 -1.801 0.260) 2.838 8.052 ( -2.322 -0.329 17.753) 17.908 8.477 ( 2.009 2.081 0.786) 2.998 8.541 ( -2.590 -3.254 19.973) 20.401 8.885 ( -0.631 -3.601 25.363) 25.626 9.111 ( -0.894 5.112 22.575) 23.164 9.680 ( 3.223 -11.269 -6.436) 13.372 10.342 ( 0.531 -2.728 -13.128) 13.419 10.506 ( -0.253 0.592 -2.560) 2.640 10.740 ( -0.487 -5.455 -2.550) 6.041 10.835 ( -0.552 1.453 -14.580) 14.663 10.986 ( -2.114 1.296 3.895) 4.618 11.138 ( 2.228 -6.123 8.539) 10.741 11.288 ( -2.000 3.665 -12.197) 12.892 11.590 ( 0.726 4.907 1.274) 5.121 11.661 ( -2.892 7.517 -12.514) 14.882 12.530 ( -1.847 13.134 8.344) 15.669 12.945 ( -1.771 18.249 -1.882) 18.431 13.294 ( 14.002 -0.685 5.593) 15.093 13.613 ( -4.663 -0.046 4.073) 6.192 13.825 ( 5.506 -10.713 -7.610) 14.247 14.013 ( -5.518 -19.706 -12.240) 23.845 14.355 ( 2.151 -3.037 -18.812) 19.176 14.837 ( 1.518 3.487 -24.981) 25.269 15.397 ( -0.616 11.450 9.487) 14.882 15.663 ( -0.048 3.601 14.181) 14.632 15.846 ( -0.707 1.932 3.040) 3.671 15.969 ( -0.729 -1.395 2.607) 3.045 16.063 ( 0.471 -3.040 12.819) 13.183 16.157 ( -1.263 -0.584 12.955) 13.029 16.315 ( 0.510 3.913 -0.716) 4.011 16.889 ( 0.009 -7.617 -8.147) 11.153 18.514 ( 0.304 -1.733 5.088) 5.384 18.835 ( 0.338 5.981 -2.837) 6.629 21.343 ( -2.842 -3.020 2.167) 4.679 21.634 ( -1.680 1.849 -3.983) 4.702 21.899 ( 0.877 0.331 2.044) 2.249 22.249 ( 1.108 -5.880 -6.705) 8.987 26.432 ( -1.564 -3.134 4.126) 5.413 26.860 ( 0.491 -2.097 2.642) 3.409 26.917 ( -0.125 -0.499 -8.453) 8.468 27.173 ( -0.122 0.444 -5.074) 5.094 27.789 ( 0.110 -0.049 5.220) 5.221 27.808 ( 0.102 0.228 0.208) 0.325 27.999 ( 0.103 0.485 -5.869) 5.889 28.165 ( 0.424 0.631 -3.255) 3.343 28.607 ( 0.045 -0.519 2.333) 2.390 28.636 ( -0.004 -0.115 2.383) 2.386 29.627 ( 2.134 10.501 15.454) 18.805 29.773 ( 0.523 0.464 3.143) 3.220 30.027 ( -1.448 -8.106 7.309) 11.011 30.318 ( 1.029 2.645 5.292) 6.006 30.612 ( -0.210 -2.105 1.497) 2.592 30.859 ( -2.374 11.496 -4.954) 12.741 31.837 ( 0.996 -10.274 -4.291) 11.179 32.213 ( -1.716 -4.145 -11.415) 12.264 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.000 -0.000 23.861) 23.861 1.741 ( -0.000 -0.000 6.299) 6.299 1.978 ( -0.000 -0.000 -10.533) 10.533 2.067 ( -0.000 -0.000 -4.256) 4.256 2.465 ( -0.000 -0.000 -0.694) 0.694 2.519 ( -0.000 -0.000 -3.532) 3.532 3.167 ( 0.000 0.000 16.288) 16.288 3.246 ( -0.000 -0.000 32.425) 32.425 3.295 ( -0.000 -0.000 11.428) 11.428 3.464 ( -0.000 -0.000 16.768) 16.768 3.589 ( -0.000 -0.000 2.204) 2.204 4.530 ( -0.000 -0.000 -1.443) 1.443 4.617 ( -0.000 -0.000 6.352) 6.352 4.773 ( -0.000 -0.000 -20.241) 20.241 4.795 ( 0.000 0.000 1.409) 1.409 5.170 ( -0.000 -0.000 1.258) 1.258 5.270 ( -0.000 -0.000 -16.963) 16.963 5.509 ( -0.000 -0.000 -6.088) 6.088 5.656 ( 0.000 0.000 19.652) 19.652 5.812 ( -0.000 -0.000 8.804) 8.804 6.035 ( -0.000 -0.000 0.817) 0.817 6.120 ( -0.000 -0.000 -25.209) 25.209 6.610 ( -0.000 -0.000 -1.802) 1.802 7.063 ( 0.000 0.000 -43.336) 43.336 7.064 ( -0.000 -0.000 13.612) 13.612 7.370 ( 0.000 0.000 0.395) 0.395 7.381 ( -0.000 -0.000 -2.501) 2.501 7.741 ( -0.000 -0.000 -8.741) 8.741 7.765 ( -0.000 -0.000 0.123) 0.123 8.039 ( -0.000 -0.000 25.878) 25.878 8.505 ( 0.000 0.000 22.189) 22.189 8.506 ( -0.000 -0.000 -9.662) 9.662 8.842 ( -0.000 -0.000 26.478) 26.478 9.175 ( -0.000 -0.000 25.209) 25.209 9.563 ( -0.000 -0.000 -6.562) 6.562 10.313 ( -0.000 -0.000 -12.068) 12.068 10.518 ( -0.000 -0.000 -0.033) 0.033 10.670 ( -0.000 -0.000 -1.899) 1.899 10.854 ( -0.000 -0.000 -16.530) 16.530 11.028 ( 0.000 0.000 -2.493) 2.493 11.044 ( -0.000 -0.000 15.001) 15.001 11.335 ( -0.000 -0.000 -13.279) 13.279 11.623 ( -0.000 -0.000 4.160) 4.160 11.751 ( -0.000 -0.000 -19.904) 19.904 12.660 ( -0.000 -0.000 11.291) 11.291 13.228 ( 0.000 0.000 2.728) 2.728 13.307 ( -0.000 -0.000 7.633) 7.633 13.622 ( -0.000 -0.000 4.130) 4.130 13.666 ( -0.000 -0.000 -10.082) 10.082 13.728 ( -0.000 -0.000 -13.581) 13.581 14.321 ( -0.000 -0.000 -18.794) 18.794 14.868 ( -0.000 -0.000 -29.432) 29.432 15.574 ( -0.000 -0.000 10.961) 10.961 15.653 ( 0.000 0.000 14.130) 14.130 15.871 ( -0.000 -0.000 2.680) 2.680 15.961 ( -0.000 -0.000 3.143) 3.143 16.001 ( -0.000 -0.000 14.362) 14.362 16.155 ( -0.000 -0.000 17.126) 17.126 16.391 ( -0.000 -0.000 -6.021) 6.021 16.788 ( 0.000 0.000 -9.196) 9.196 18.497 ( -0.000 -0.000 6.675) 6.675 18.900 ( -0.000 -0.000 -3.338) 3.338 21.309 ( -0.000 -0.000 2.336) 2.336 21.661 ( -0.000 -0.000 -5.575) 5.575 21.900 ( -0.000 -0.000 2.090) 2.090 22.186 ( -0.000 -0.000 -4.624) 4.624 26.400 ( -0.000 -0.000 4.406) 4.406 26.839 ( -0.000 -0.000 2.995) 2.995 26.912 ( -0.000 -0.000 -8.706) 8.706 27.178 ( -0.000 -0.000 -5.160) 5.160 27.788 ( -0.000 -0.000 6.672) 6.672 27.810 ( -0.000 -0.000 -1.486) 1.486 28.005 ( -0.000 -0.000 -6.048) 6.048 28.171 ( -0.000 -0.000 -3.088) 3.088 28.601 ( -0.000 -0.000 2.303) 2.303 28.634 ( -0.000 -0.000 2.287) 2.287 29.769 ( -0.000 -0.000 3.099) 3.099 29.822 ( 0.000 0.000 20.820) 20.820 29.863 ( -0.000 -0.000 1.138) 1.138 30.355 ( -0.000 -0.000 7.476) 7.476 30.581 ( -0.000 -0.000 0.379) 0.379 31.000 ( -0.000 -0.000 -7.085) 7.085 31.710 ( -0.000 -0.000 -2.955) 2.955 32.172 ( -0.000 -0.000 -11.891) 11.891 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 0.000 0.000 31.471) 31.471 1.480 ( -0.000 0.000 31.471) 31.471 1.883 ( 0.000 -0.000 7.138) 7.138 1.953 ( 0.000 0.000 -1.266) 1.266 1.972 ( 0.000 0.000 -15.928) 15.928 1.972 ( 0.000 0.000 -15.928) 15.928 3.243 ( 0.000 -0.000 6.983) 6.983 3.243 ( 0.000 0.000 6.983) 6.983 3.522 ( 0.000 0.000 62.598) 62.598 3.543 ( 0.000 0.000 -21.978) 21.978 3.543 ( 0.000 -0.000 -21.978) 21.978 4.402 ( 0.000 0.000 13.244) 13.244 4.402 ( -0.000 0.000 13.244) 13.244 4.555 ( 0.000 0.000 -1.223) 1.223 4.555 ( 0.000 0.000 -1.223) 1.223 4.604 ( 0.000 0.000 -39.619) 39.619 4.956 ( 0.000 -0.000 18.232) 18.232 5.393 ( 0.000 -0.000 -23.074) 23.074 5.902 ( 0.000 0.000 5.197) 5.197 5.902 ( 0.000 0.000 5.197) 5.197 6.112 ( 0.000 0.000 -14.615) 14.615 6.112 ( 0.000 0.000 -14.615) 14.615 7.033 ( 0.000 0.000 19.889) 19.889 7.033 ( 0.000 0.000 19.889) 19.889 7.249 ( 0.000 -0.000 -8.556) 8.556 7.281 ( 0.000 0.000 -8.447) 8.447 7.340 ( 0.000 0.000 -10.527) 10.527 7.340 ( 0.000 0.000 -10.527) 10.527 8.721 ( 0.000 0.000 24.921) 24.921 8.721 ( 0.000 0.000 24.921) 24.921 9.277 ( 0.000 0.000 -27.933) 27.933 9.277 ( -0.000 0.000 -27.933) 27.933 9.335 ( -0.000 0.000 10.478) 10.478 9.545 ( 0.000 0.000 -9.667) 9.667 10.619 ( 0.000 0.000 3.484) 3.484 10.619 ( 0.000 0.000 3.484) 3.484 10.681 ( 0.000 0.000 -2.073) 2.073 10.681 ( 0.000 0.000 -2.073) 2.073 11.147 ( 0.000 0.000 24.736) 24.736 11.214 ( -0.000 -0.000 14.678) 14.678 11.287 ( 0.000 0.000 0.445) 0.445 11.287 ( 0.000 0.000 0.445) 0.445 11.298 ( 0.000 0.000 -0.590) 0.590 11.298 ( 0.000 0.000 -0.590) 0.590 11.794 ( 0.000 0.000 -13.113) 13.113 11.853 ( 0.000 -0.000 -15.699) 15.699 12.909 ( 0.000 0.000 14.325) 14.325 12.909 ( 0.000 0.000 14.325) 14.325 13.246 ( 0.000 0.000 -18.364) 18.364 13.246 ( 0.000 0.000 -18.364) 18.364 14.456 ( 0.000 0.000 15.621) 15.621 14.808 ( 0.000 0.000 -18.535) 18.535 15.185 ( -0.000 0.000 16.708) 16.708 15.185 ( 0.000 0.000 16.708) 16.708 15.477 ( 0.000 -0.000 -11.796) 11.796 15.477 ( 0.000 -0.000 -11.796) 11.796 16.272 ( 0.000 0.000 0.054) 0.054 16.278 ( 0.000 -0.000 -0.507) 0.507 16.942 ( 0.000 0.000 8.388) 8.388 17.086 ( 0.000 -0.000 -5.763) 5.763 18.772 ( -0.000 0.000 9.451) 9.451 18.960 ( -0.000 0.000 -8.378) 8.378 21.805 ( 0.000 0.000 2.357) 2.357 21.805 ( 0.000 0.000 2.357) 2.357 21.854 ( 0.000 0.000 -2.349) 2.349 21.854 ( 0.000 0.000 -2.349) 2.349 27.001 ( 0.000 -0.000 3.910) 3.910 27.001 ( 0.000 0.000 3.910) 3.910 27.098 ( 0.000 0.000 -5.474) 5.474 27.098 ( 0.000 0.000 -5.474) 5.474 27.876 ( 0.000 0.000 4.401) 4.401 27.876 ( 0.000 0.000 4.401) 4.401 27.951 ( 0.000 0.000 -2.867) 2.867 27.951 ( 0.000 0.000 -2.867) 2.867 28.645 ( 0.000 0.000 2.847) 2.847 28.696 ( 0.000 0.000 -2.067) 2.067 30.042 ( 0.000 0.000 13.919) 13.919 30.091 ( 0.000 0.000 2.296) 2.296 30.091 ( 0.000 0.000 2.296) 2.296 30.138 ( 0.000 0.000 -2.257) 2.257 30.138 ( 0.000 0.000 -2.257) 2.257 30.373 ( 0.000 -0.000 -17.878) 17.878 32.730 ( 0.000 0.000 12.832) 12.832 32.964 ( -0.000 -0.000 -9.757) 9.757 ======================= Grid point 183 (26/36) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 6.721 3.881 24.427) 25.630 1.566 ( 7.187 4.149 20.868) 22.458 1.893 ( -0.122 -0.071 2.951) 2.954 1.895 ( -3.086 -1.782 -8.841) 9.532 1.974 ( 1.206 0.697 -10.316) 10.409 2.018 ( 2.507 1.447 -6.586) 7.194 3.242 ( 0.309 0.179 10.755) 10.761 3.285 ( 3.808 2.199 7.827) 8.978 3.517 ( -2.566 -1.482 -19.724) 19.946 3.536 ( 3.181 1.836 7.403) 8.264 3.690 ( 10.389 5.998 21.221) 24.377 4.277 ( -8.056 -4.651 1.520) 9.425 4.343 ( -4.235 -2.445 17.810) 18.469 4.464 ( -0.326 -0.188 -2.650) 2.676 4.567 ( 0.204 0.118 -1.550) 1.568 4.852 ( 11.198 6.465 -25.899) 28.948 5.037 ( 6.507 3.757 16.419) 18.056 5.404 ( 1.262 0.729 -19.121) 19.176 5.861 ( -3.344 -1.931 8.342) 9.192 5.879 ( -1.533 -0.885 9.481) 9.645 6.111 ( -0.639 -0.369 -14.775) 14.793 6.147 ( 2.664 1.538 -15.420) 15.723 6.914 ( -9.815 -5.667 3.452) 11.848 6.984 ( -6.128 -3.538 -3.982) 8.120 7.169 ( 0.270 0.156 5.146) 5.155 7.170 ( -0.808 -0.467 6.547) 6.613 7.507 ( 8.690 5.017 -5.452) 11.420 7.574 ( 10.399 6.004 -10.306) 15.824 8.603 ( -12.747 -7.359 19.985) 24.820 8.677 ( -5.273 -3.044 20.135) 21.035 9.071 ( -16.024 -9.251 -12.477) 22.316 9.092 ( -4.760 -2.748 -0.597) 5.529 9.445 ( 2.590 1.495 -11.930) 12.299 9.561 ( 4.222 2.438 -16.725) 17.421 10.461 ( -23.001 -13.280 9.000) 28.043 10.524 ( -14.779 -8.533 1.361) 17.120 10.724 ( -12.501 -7.218 9.323) 17.184 10.756 ( -2.143 -1.237 4.996) 5.575 10.780 ( 7.148 4.127 3.242) 8.867 10.907 ( -1.578 -0.911 -7.548) 7.764 11.187 ( -2.885 -1.665 14.064) 14.453 11.304 ( 0.614 0.355 0.205) 0.739 11.312 ( 1.936 1.118 0.794) 2.372 11.492 ( 0.322 0.186 -9.030) 9.038 11.848 ( 6.147 3.549 3.049) 7.725 12.001 ( 5.987 3.456 -4.899) 8.473 13.029 ( 8.930 5.156 10.002) 14.365 13.169 ( 10.909 6.298 -2.518) 12.845 13.361 ( 14.753 8.518 -11.438) 20.519 13.408 ( 14.118 8.151 -11.582) 19.997 14.383 ( -5.436 -3.138 13.727) 15.094 14.724 ( -6.725 -3.882 -18.757) 20.301 15.249 ( 3.915 2.260 14.694) 15.374 15.324 ( 7.502 4.331 7.163) 11.240 15.555 ( 6.971 4.025 -7.393) 10.929 15.574 ( 9.752 5.631 -9.283) 14.594 16.257 ( -1.147 -0.662 1.231) 1.808 16.279 ( 0.201 0.116 -0.656) 0.695 16.897 ( -3.986 -2.301 10.012) 11.019 17.064 ( -2.083 -1.202 -6.522) 6.951 18.696 ( -5.366 -3.098 8.514) 10.530 18.868 ( -7.260 -4.192 -7.638) 11.341 21.792 ( -1.792 -1.034 1.202) 2.393 21.817 ( -1.771 -1.022 0.268) 2.062 21.831 ( 0.553 0.319 1.845) 1.953 21.932 ( 6.084 3.512 -7.403) 10.205 26.973 ( -2.585 -1.492 2.594) 3.954 26.988 ( -1.763 -1.018 3.593) 4.130 27.049 ( -3.804 -2.196 -3.666) 5.721 27.091 ( -0.572 -0.330 -5.423) 5.463 27.848 ( -2.135 -1.233 3.865) 4.584 27.871 ( -0.644 -0.372 3.880) 3.950 27.933 ( -0.979 -0.565 -2.556) 2.795 27.959 ( 0.966 0.558 -3.091) 3.286 28.651 ( 0.440 0.254 2.534) 2.584 28.693 ( -0.259 -0.150 -1.557) 1.586 29.890 ( -5.349 -3.088 6.755) 9.153 29.929 ( -9.927 -5.731 4.846) 12.445 30.133 ( 1.529 0.883 0.148) 1.772 30.140 ( 1.723 0.995 -0.537) 2.061 30.333 ( 11.147 6.436 5.168) 13.870 30.513 ( 6.784 3.917 -12.036) 14.361 32.574 ( -11.877 -6.857 14.007) 19.603 32.833 ( -10.906 -6.296 -11.015) 16.730 ======================= Grid point 184 (27/36) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -2.823 -1.630 8.923) 9.500 1.714 ( 4.125 2.382 8.121) 9.415 1.845 ( 0.301 0.174 -5.927) 5.938 1.893 ( 0.361 0.209 -4.405) 4.425 2.104 ( 5.948 3.434 -0.769) 6.912 2.111 ( 12.760 7.367 -1.526) 14.813 3.258 ( 1.068 0.617 8.782) 8.868 3.379 ( -1.123 -0.648 2.521) 2.835 3.448 ( 1.883 1.087 -3.343) 3.988 3.656 ( 7.453 4.303 -4.328) 9.633 3.961 ( 11.695 6.752 11.729) 17.886 4.158 ( -2.472 -1.427 5.353) 6.066 4.265 ( -0.808 -0.466 26.624) 26.640 4.477 ( 1.485 0.858 -5.770) 6.020 4.562 ( 0.045 0.026 3.558) 3.559 5.053 ( 6.732 3.887 -25.163) 26.337 5.185 ( 5.303 3.062 11.653) 13.164 5.442 ( 1.148 0.663 -13.712) 13.776 5.775 ( -3.741 -2.160 11.589) 12.368 5.836 ( -3.066 -1.770 15.841) 16.231 6.069 ( -2.747 -1.586 -13.923) 14.279 6.195 ( 0.985 0.569 -16.530) 16.569 6.692 ( -9.312 -5.376 1.178) 10.817 6.824 ( -6.669 -3.851 -14.958) 16.824 7.188 ( 1.340 0.773 5.571) 5.782 7.217 ( 1.854 1.071 2.221) 3.085 7.670 ( 5.642 3.257 -0.983) 6.588 7.734 ( 3.733 2.155 -6.549) 7.840 8.223 ( -17.259 -9.964 10.029) 22.310 8.372 ( -19.517 -11.268 -2.303) 22.654 8.863 ( -1.578 -0.911 19.791) 19.874 9.114 ( 4.611 2.662 10.518) 11.789 9.462 ( -0.421 -0.243 -7.628) 7.643 9.670 ( -0.975 -0.563 -4.224) 4.371 9.897 ( -15.990 -9.232 2.246) 18.600 10.094 ( -17.876 -10.321 -6.949) 21.780 10.570 ( -4.790 -2.766 4.359) 7.043 10.638 ( -4.452 -2.570 -1.579) 5.377 10.949 ( 5.299 3.059 7.589) 9.749 11.028 ( 0.034 0.019 3.121) 3.121 11.157 ( 2.225 1.285 -3.823) 4.606 11.257 ( -7.056 -4.074 -7.721) 11.225 11.377 ( 4.123 2.381 2.268) 5.274 11.448 ( 1.017 0.587 -6.107) 6.219 12.001 ( 6.576 3.797 7.769) 10.864 12.138 ( 7.364 4.252 -4.016) 9.404 13.258 ( 11.360 6.559 2.188) 13.299 13.322 ( 6.326 3.652 -4.142) 8.397 13.774 ( 15.281 8.823 -0.006) 17.645 13.775 ( 17.664 10.198 -5.335) 21.083 14.265 ( -3.973 -2.294 5.727) 7.337 14.536 ( -9.587 -5.535 -17.683) 20.862 15.310 ( 1.570 0.907 9.189) 9.366 15.422 ( 2.271 1.311 -2.592) 3.687 15.741 ( 7.952 4.591 1.452) 9.296 15.834 ( 10.091 5.826 -5.470) 12.872 16.237 ( -0.238 -0.138 5.171) 5.179 16.300 ( 2.006 1.158 -0.543) 2.379 16.776 ( -6.357 -3.670 12.721) 14.687 16.992 ( -4.204 -2.427 -8.580) 9.858 18.600 ( -2.445 -1.412 4.279) 5.127 18.701 ( -6.243 -3.605 -4.895) 8.714 21.708 ( -6.820 -3.937 0.901) 7.926 21.721 ( -4.542 -2.622 -0.411) 5.260 21.887 ( 3.159 1.824 5.312) 6.444 22.064 ( 5.001 2.888 -12.771) 14.016 26.866 ( -8.055 -4.650 1.601) 9.438 26.892 ( -4.301 -2.483 -1.382) 5.155 27.002 ( -0.822 -0.474 2.057) 2.265 27.076 ( -0.711 -0.410 -5.003) 5.070 27.809 ( -1.071 -0.619 2.605) 2.884 27.854 ( -0.396 -0.229 0.029) 0.458 27.928 ( 0.456 0.263 1.132) 1.248 27.994 ( 1.966 1.135 -3.634) 4.285 28.660 ( 0.318 0.184 1.973) 2.006 28.686 ( -0.398 -0.230 -0.501) 0.680 29.770 ( -4.020 -2.321 11.472) 12.375 29.822 ( -1.161 -0.670 3.639) 3.878 30.184 ( 2.792 1.612 1.402) 3.515 30.194 ( 3.139 1.812 -0.274) 3.635 30.547 ( 7.520 4.341 2.538) 9.046 30.608 ( 1.798 1.038 -3.718) 4.258 32.296 ( -11.826 -6.828 9.533) 16.654 32.532 ( -14.829 -8.562 -12.211) 21.031 ======================= Grid point 185 (28/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -7.506 -4.333 12.787) 15.447 1.702 ( -2.516 -1.453 -5.518) 6.236 1.893 ( -0.168 -0.097 0.208) 0.284 1.923 ( 4.012 2.316 -3.747) 5.958 2.285 ( 9.307 5.374 5.846) 12.234 2.411 ( 10.577 6.107 -6.766) 13.962 3.246 ( -6.284 -3.628 6.063) 9.456 3.312 ( 4.346 2.509 4.772) 6.925 3.596 ( 7.102 4.100 11.504) 14.128 3.860 ( 9.961 5.751 -8.212) 14.133 4.082 ( 2.189 1.264 15.866) 16.066 4.139 ( -0.003 -0.002 11.524) 11.524 4.361 ( 4.348 2.510 1.304) 5.187 4.548 ( 5.183 2.993 -13.442) 14.714 4.645 ( 9.529 5.502 21.967) 24.569 5.119 ( -2.778 -1.604 -8.889) 9.450 5.226 ( -2.260 -1.305 3.421) 4.303 5.443 ( 0.849 0.490 -20.881) 20.904 5.715 ( -1.732 -1.000 5.083) 5.462 5.715 ( -6.627 -3.826 13.400) 15.430 6.007 ( -4.003 -2.311 -7.728) 9.005 6.202 ( 0.422 0.244 -20.316) 20.322 6.510 ( -6.454 -3.726 7.297) 10.430 6.702 ( -4.802 -2.772 -13.410) 14.511 7.180 ( -5.392 -3.113 -2.620) 6.755 7.196 ( -1.083 -0.625 -1.852) 2.234 7.758 ( -0.839 -0.485 -0.011) 0.969 7.768 ( 3.633 2.097 0.206) 4.200 7.952 ( -6.365 -3.675 4.264) 8.497 8.023 ( -9.361 -5.404 -1.517) 10.915 8.889 ( 2.468 1.425 25.410) 25.569 9.227 ( 3.914 2.260 8.766) 9.863 9.345 ( -16.039 -9.260 25.798) 31.758 9.456 ( 0.818 0.473 11.571) 11.610 9.790 ( -9.308 -5.374 -23.025) 25.410 9.932 ( 6.273 3.622 -26.158) 27.142 10.485 ( -2.670 -1.542 3.863) 4.943 10.564 ( -2.134 -1.232 -3.452) 4.241 10.965 ( -3.388 -1.956 -0.180) 3.917 10.972 ( -4.231 -2.443 6.193) 7.888 11.075 ( -5.763 -3.327 -5.925) 8.910 11.183 ( -0.855 -0.493 -7.922) 7.983 11.484 ( 4.610 2.661 3.602) 6.427 11.530 ( 4.634 2.675 -0.465) 5.371 12.135 ( 5.350 3.089 8.218) 10.281 12.327 ( 8.713 5.030 -10.192) 14.321 13.477 ( 7.377 4.259 2.597) 8.905 13.514 ( 10.846 6.262 -0.379) 12.530 13.948 ( 0.090 0.052 7.698) 7.699 14.065 ( 5.737 3.312 -5.488) 8.602 14.284 ( 5.466 3.156 -8.780) 10.813 14.344 ( -4.928 -2.845 -14.067) 15.175 15.329 ( 0.401 0.231 7.219) 7.234 15.453 ( 0.835 0.482 -4.645) 4.744 15.860 ( 2.748 1.587 4.299) 5.343 15.965 ( 2.284 1.318 -4.522) 5.235 16.248 ( 0.438 0.253 10.627) 10.639 16.358 ( 2.430 1.403 0.252) 2.817 16.647 ( -4.378 -2.528 14.030) 14.913 16.898 ( -3.517 -2.031 -10.580) 11.332 18.591 ( 1.215 0.701 0.935) 1.686 18.624 ( -0.768 -0.444 -1.826) 2.030 21.537 ( -7.755 -4.477 3.209) 9.512 21.603 ( -5.490 -3.170 -2.941) 6.988 21.956 ( 2.756 1.591 6.453) 7.195 22.147 ( 2.551 1.473 -12.494) 12.837 26.690 ( -6.882 -3.974 4.764) 9.265 26.800 ( -3.541 -2.044 -6.022) 7.279 26.989 ( -0.431 -0.249 2.710) 2.755 27.062 ( -0.535 -0.309 -4.537) 4.579 27.799 ( 0.032 0.018 1.942) 1.942 27.858 ( 0.496 0.286 -2.852) 2.909 27.944 ( 0.816 0.471 4.193) 4.297 28.039 ( 1.889 1.090 -4.399) 4.910 28.665 ( 0.086 0.050 1.538) 1.541 28.677 ( -0.361 -0.209 0.357) 0.549 29.736 ( 0.358 0.207 11.408) 11.415 29.816 ( 0.265 0.153 1.444) 1.476 30.249 ( 2.898 1.673 3.527) 4.862 30.274 ( 3.748 2.164 0.116) 4.329 30.608 ( -1.334 -0.770 3.445) 3.773 30.663 ( 3.084 1.780 -0.374) 3.580 32.071 ( -8.080 -4.665 2.093) 9.562 32.223 ( -11.949 -6.899 -11.629) 18.045 ======================= Grid point 186 (29/36) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -3.552 -2.051 17.313) 17.792 1.654 ( -1.353 -0.781 -9.644) 9.770 1.890 ( -0.068 -0.039 4.068) 4.069 1.985 ( 1.427 0.824 -5.518) 5.759 2.453 ( 4.408 2.545 3.390) 6.115 2.538 ( 1.904 1.100 -5.814) 6.216 3.151 ( -1.955 -1.128 21.493) 21.611 3.419 ( 3.487 2.013 -0.749) 4.096 3.719 ( 3.361 1.941 17.730) 18.150 3.972 ( 0.622 0.359 13.403) 13.422 4.137 ( -0.179 -0.103 15.844) 15.845 4.266 ( 11.567 6.678 9.225) 16.233 4.390 ( -0.018 -0.010 -7.727) 7.727 4.686 ( 5.719 3.302 -13.339) 14.884 4.815 ( -0.781 -0.451 3.095) 3.224 4.962 ( -7.529 -4.347 -9.245) 12.690 5.161 ( 1.147 0.662 2.212) 2.578 5.486 ( 1.105 0.638 -20.878) 20.917 5.627 ( -0.590 -0.341 10.905) 10.926 5.707 ( 1.015 0.586 -1.823) 2.167 5.843 ( -8.717 -5.033 4.585) 11.061 6.222 ( 0.960 0.554 -30.532) 30.552 6.432 ( -0.956 -0.552 6.064) 6.164 6.594 ( -4.036 -2.330 -8.322) 9.538 7.060 ( -3.382 -1.952 -0.740) 3.974 7.154 ( -1.655 -0.956 -6.625) 6.895 7.732 ( -0.785 -0.453 5.430) 5.505 7.822 ( 0.747 0.431 -2.573) 2.714 7.901 ( 0.361 0.208 4.540) 4.559 7.942 ( -0.198 -0.115 1.836) 1.850 8.938 ( 1.554 0.897 27.377) 27.436 9.082 ( -6.757 -3.901 24.990) 26.179 9.249 ( -0.740 -0.427 4.925) 4.999 9.513 ( 2.722 1.571 25.106) 25.302 9.666 ( -2.416 -1.395 -33.325) 33.442 10.036 ( 2.553 1.474 -23.763) 23.945 10.450 ( -0.641 -0.370 4.053) 4.120 10.538 ( -0.406 -0.234 -4.261) 4.287 10.838 ( -4.349 -2.511 -1.626) 5.278 10.910 ( -1.301 -0.751 -6.919) 7.081 11.016 ( -1.087 -0.628 4.702) 4.866 11.150 ( -1.261 -0.728 -7.024) 7.173 11.558 ( 1.795 1.036 4.527) 4.979 11.609 ( 1.995 1.152 0.173) 2.310 12.225 ( 2.289 1.322 10.008) 10.351 12.478 ( 3.891 2.247 -14.574) 15.251 13.633 ( 5.613 3.240 7.520) 9.928 13.697 ( 4.544 2.623 6.173) 8.101 13.914 ( -1.202 -0.694 -6.443) 6.591 13.998 ( -5.892 -3.402 -9.858) 11.978 14.370 ( 2.684 1.549 -8.484) 9.032 14.384 ( 2.281 1.317 -8.514) 8.911 15.335 ( 0.127 0.073 6.925) 6.927 15.466 ( 0.294 0.170 -5.443) 5.453 15.888 ( 0.297 0.171 4.932) 4.944 15.985 ( 0.199 0.115 -3.709) 3.716 16.238 ( -0.797 -0.460 13.301) 13.333 16.387 ( 0.362 0.209 -0.277) 0.501 16.593 ( -0.849 -0.490 14.741) 14.774 16.851 ( -0.831 -0.480 -10.931) 10.973 18.625 ( 1.131 0.653 0.411) 1.369 18.637 ( 0.941 0.543 -0.622) 1.252 21.401 ( -3.555 -2.053 4.836) 6.343 21.506 ( -2.542 -1.468 -4.962) 5.765 22.000 ( 1.052 0.607 6.807) 6.914 22.183 ( 0.752 0.434 -11.013) 11.047 26.582 ( -2.553 -1.474 6.949) 7.549 26.745 ( -1.285 -0.742 -8.882) 9.005 26.982 ( -0.147 -0.085 2.807) 2.812 27.054 ( -0.192 -0.111 -4.293) 4.299 27.802 ( 0.128 0.074 1.786) 1.792 27.868 ( 0.290 0.168 -4.164) 4.178 27.959 ( 0.390 0.225 5.790) 5.807 28.070 ( 0.772 0.446 -4.872) 4.953 28.665 ( 0.000 0.000 1.310) 1.310 28.671 ( -0.147 -0.085 0.752) 0.771 29.756 ( 0.827 0.477 8.485) 8.538 29.823 ( 0.188 0.108 0.567) 0.607 30.301 ( 1.393 0.804 5.883) 6.099 30.343 ( 1.907 1.101 0.047) 2.202 30.573 ( -1.210 -0.698 7.645) 7.771 30.699 ( 0.538 0.311 -1.696) 1.807 31.946 ( -2.952 -1.704 -2.645) 4.315 32.033 ( -4.597 -2.654 -10.774) 12.011 ======================= Grid point 192 (30/36) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -0.304 -0.527 12.168) 12.184 1.766 ( 6.242 10.811 12.183) 17.443 1.812 ( -2.576 -4.463 -8.306) 9.774 1.944 ( 2.215 3.837 -2.029) 4.872 2.030 ( 2.973 5.150 -2.931) 6.630 2.052 ( 2.735 4.737 -3.470) 6.478 3.243 ( -0.303 -0.525 10.308) 10.326 3.374 ( 3.903 6.760 8.006) 11.181 3.457 ( -2.003 -3.470 -12.468) 13.096 3.639 ( 3.841 6.653 -10.714) 13.184 3.848 ( 5.387 9.331 24.023) 26.329 4.204 ( 0.004 0.006 7.287) 7.287 4.282 ( -2.240 -3.879 16.049) 16.663 4.416 ( -1.388 -2.404 6.555) 7.119 4.595 ( 0.703 1.218 -6.488) 6.639 5.012 ( 5.112 8.855 -22.701) 24.897 5.155 ( 4.086 7.077 11.077) 13.765 5.434 ( 1.214 2.102 -13.842) 14.053 5.805 ( -1.876 -3.250 12.067) 12.637 5.840 ( -1.938 -3.357 13.972) 14.500 6.095 ( -1.515 -2.623 -14.864) 15.169 6.181 ( 1.217 2.108 -16.366) 16.546 6.747 ( -5.887 -10.197 -0.025) 11.775 6.863 ( -4.410 -7.638 -14.251) 16.760 7.158 ( 1.647 2.852 8.961) 9.547 7.239 ( 1.304 2.259 3.006) 3.980 7.609 ( 2.884 4.996 -0.949) 5.846 7.708 ( 2.761 4.782 -7.980) 9.704 8.347 ( -9.364 -16.219 11.424) 21.937 8.497 ( -9.805 -16.983 0.918) 19.632 8.854 ( -3.789 -6.563 15.959) 17.667 9.111 ( 2.192 3.797 6.517) 7.855 9.451 ( -0.380 -0.658 -10.241) 10.269 9.653 ( 2.868 4.967 -14.599) 15.685 10.017 ( -14.886 -25.784 14.600) 33.160 10.214 ( -11.349 -19.657 -3.899) 23.031 10.568 ( -3.147 -5.451 3.894) 7.401 10.646 ( -3.262 -5.650 -2.553) 7.006 10.942 ( 4.528 7.843 7.810) 11.959 11.048 ( 2.813 4.871 1.856) 5.923 11.160 ( 1.542 2.671 0.148) 3.088 11.291 ( -1.753 -3.036 -3.634) 5.050 11.335 ( 0.800 1.385 1.216) 2.010 11.430 ( -2.415 -4.183 -10.996) 12.010 11.992 ( 6.024 10.434 7.591) 14.241 12.108 ( 4.296 7.441 -1.516) 8.725 13.119 ( 3.296 5.708 6.924) 9.560 13.366 ( 4.215 7.301 -18.552) 20.378 13.571 ( 10.805 18.714 7.294) 22.807 13.731 ( 10.084 17.465 -6.821) 21.290 14.292 ( -3.000 -5.196 8.750) 10.609 14.591 ( -5.333 -9.238 -17.975) 20.902 15.300 ( 1.577 2.731 10.138) 10.618 15.427 ( 2.547 4.412 -2.225) 5.559 15.669 ( 4.962 8.594 1.526) 10.040 15.779 ( 6.818 11.809 -6.655) 15.173 16.238 ( -0.619 -1.072 3.780) 3.978 16.289 ( 0.679 1.176 -0.748) 1.550 16.812 ( -3.582 -6.205 12.086) 14.050 17.015 ( -2.264 -3.921 -7.947) 9.146 18.618 ( -2.096 -3.631 5.603) 6.998 18.743 ( -4.149 -7.187 -5.829) 10.141 21.752 ( -2.092 -3.624 0.613) 4.229 21.763 ( -2.584 -4.476 -0.242) 5.174 21.857 ( 1.300 2.251 4.843) 5.496 22.021 ( 2.715 4.703 -11.963) 13.137 26.908 ( -3.480 -6.028 1.070) 7.042 26.926 ( -2.908 -5.037 -0.285) 5.823 27.001 ( -0.915 -1.585 1.764) 2.541 27.080 ( -0.409 -0.708 -5.249) 5.313 27.816 ( -0.890 -1.542 2.929) 3.428 27.858 ( -0.380 -0.658 1.069) 1.312 27.925 ( 0.031 0.054 0.110) 0.126 27.983 ( 1.037 1.796 -3.480) 4.051 28.658 ( 0.200 0.347 2.124) 2.161 28.688 ( -0.229 -0.396 -0.792) 0.915 29.798 ( -2.964 -5.134 10.001) 11.626 29.834 ( -1.461 -2.531 4.488) 5.356 30.143 ( 1.405 2.433 3.332) 4.358 30.204 ( 1.990 3.448 -2.347) 4.621 30.496 ( 4.969 8.606 3.494) 10.533 30.595 ( 1.865 3.231 -6.268) 7.295 32.366 ( -7.375 -12.774 11.507) 18.707 32.619 ( -8.442 -14.621 -12.114) 20.779 ======================= Grid point 193 (31/36) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -2.785 -7.817 10.323) 13.245 1.740 ( -0.788 -4.509 -9.239) 10.311 1.863 ( -1.729 5.201 3.587) 6.550 1.987 ( -1.344 3.542 -2.858) 4.746 2.182 ( 9.239 6.692 5.348) 12.599 2.302 ( 11.305 11.564 -5.672) 17.138 3.221 ( 0.780 -3.654 8.277) 9.081 3.343 ( -4.545 -2.535 -4.680) 6.999 3.572 ( 5.974 11.010 6.954) 14.327 3.781 ( 5.854 6.748 -10.343) 13.667 3.991 ( 6.223 -0.121 15.141) 16.370 4.182 ( -4.879 -0.748 16.430) 17.156 4.330 ( 5.187 4.335 -3.692) 7.702 4.427 ( 6.457 1.579 21.344) 22.355 4.627 ( 1.713 4.227 -3.828) 5.954 5.164 ( 2.444 7.605 -12.954) 15.219 5.266 ( 0.752 5.151 3.600) 6.329 5.452 ( -0.954 -0.077 -12.413) 12.450 5.714 ( -5.238 -6.681 14.594) 16.884 5.774 ( -0.804 -1.894 9.155) 9.383 6.022 ( -2.203 -3.384 -11.144) 11.853 6.202 ( -0.465 -0.410 -20.158) 20.167 6.548 ( -6.147 -9.185 4.146) 11.805 6.738 ( -3.541 -4.453 -16.293) 17.258 7.210 ( -0.123 0.620 2.375) 2.458 7.239 ( -2.428 0.922 0.224) 2.606 7.676 ( 3.190 -3.071 1.077) 4.558 7.722 ( 0.682 -3.419 -1.378) 3.749 8.083 ( -11.036 -4.367 1.630) 11.980 8.170 ( -9.344 -6.405 -1.817) 11.473 8.815 ( 2.697 -3.122 25.355) 25.688 9.203 ( 2.725 3.985 4.300) 6.465 9.431 ( -2.472 -5.232 8.620) 10.383 9.498 ( -9.963 -9.832 22.585) 26.571 9.759 ( -2.857 -10.998 -12.086) 16.589 9.970 ( -2.072 2.649 -24.472) 24.702 10.487 ( -1.034 -4.420 1.560) 4.800 10.560 ( -1.451 -3.810 -5.261) 6.656 10.976 ( -3.065 -3.116 5.569) 7.080 11.040 ( -2.679 0.197 6.653) 7.175 11.154 ( -6.749 -4.671 -9.928) 12.881 11.248 ( -1.741 5.710 -9.331) 11.077 11.389 ( 5.173 -0.643 3.912) 6.517 11.459 ( 5.882 1.999 -2.074) 6.549 12.194 ( 2.265 15.215 6.043) 16.527 12.299 ( 6.727 12.280 -3.294) 14.384 13.267 ( 10.718 0.394 7.763) 13.240 13.500 ( 4.433 7.004 -13.000) 15.418 13.909 ( 8.349 7.738 3.748) 11.984 13.962 ( 5.712 3.271 4.216) 7.817 14.234 ( 0.301 -1.278 -5.957) 6.100 14.401 ( -5.750 -6.949 -16.305) 18.633 15.347 ( 0.228 3.832 7.861) 8.749 15.498 ( 0.775 5.813 -5.096) 7.769 15.825 ( 4.309 4.613 5.263) 8.219 15.950 ( 3.291 4.949 -5.068) 7.811 16.230 ( 0.824 -0.631 8.769) 8.831 16.328 ( 2.194 1.487 -0.272) 2.665 16.677 ( -4.533 -6.427 13.650) 15.753 16.919 ( -3.436 -5.144 -10.054) 11.805 18.585 ( 0.087 0.169 2.178) 2.187 18.645 ( -1.727 -1.094 -3.100) 3.713 21.626 ( -6.919 -4.769 1.991) 8.636 21.665 ( -4.912 -3.275 -1.515) 6.095 21.914 ( 3.109 1.183 5.704) 6.603 22.097 ( 3.273 0.497 -12.580) 13.009 26.752 ( -6.086 -6.624 3.456) 9.636 26.833 ( -3.291 -3.506 -4.507) 6.590 26.980 ( -0.091 -1.503 3.294) 3.622 27.067 ( -0.439 -0.507 -5.099) 5.143 27.799 ( -0.136 -0.251 2.103) 2.122 27.855 ( 0.198 0.348 -2.137) 2.174 27.934 ( 0.661 0.324 3.413) 3.492 28.023 ( 1.530 1.751 -4.252) 4.846 28.662 ( 0.108 -0.054 1.709) 1.713 28.679 ( -0.287 -0.409 0.075) 0.506 29.745 ( -0.578 0.262 11.642) 11.659 29.814 ( 0.123 -0.034 2.461) 2.465 30.213 ( 3.172 3.142 4.690) 6.476 30.273 ( 1.692 4.337 -0.857) 4.733 30.621 ( 1.104 1.526 0.362) 1.917 30.632 ( 2.108 2.706 -0.241) 3.439 32.127 ( -7.315 -10.035 5.289) 13.498 32.320 ( -10.340 -12.429 -12.213) 20.262 ======================= Grid point 194 (32/36) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -2.993 -6.073 15.780) 17.171 1.690 ( -1.806 -1.518 -11.239) 11.484 1.873 ( 0.006 1.496 2.742) 3.123 1.998 ( -0.368 1.291 -3.520) 3.767 2.388 ( 6.709 4.993 5.686) 10.113 2.502 ( 3.730 2.303 -5.913) 7.361 3.193 ( -1.768 0.098 13.128) 13.246 3.348 ( 5.865 2.417 3.358) 7.178 3.716 ( -0.601 5.572 9.293) 10.853 3.931 ( 5.541 -1.363 -8.005) 9.831 4.095 ( 0.877 1.891 21.868) 21.967 4.151 ( 8.558 2.328 15.393) 17.765 4.385 ( 3.090 -1.245 -5.951) 6.821 4.615 ( 7.508 6.855 -5.885) 11.747 4.761 ( 4.508 4.656 13.132) 14.644 5.158 ( -11.205 4.132 -5.244) 13.044 5.230 ( -6.686 1.012 -1.120) 6.854 5.454 ( 1.131 -0.760 -20.920) 20.964 5.594 ( 1.641 -2.714 13.936) 14.292 5.760 ( -2.303 2.815 -0.944) 3.758 5.941 ( -5.620 -3.601 -2.270) 7.050 6.187 ( 1.630 -1.764 -25.868) 25.979 6.392 ( -1.356 -8.099 8.135) 11.559 6.634 ( -4.042 -4.909 -15.173) 16.451 7.131 ( -5.542 -0.399 2.246) 5.993 7.215 ( -3.894 2.358 -4.036) 6.084 7.654 ( 2.959 -5.616 1.024) 6.430 7.763 ( 5.873 -7.149 1.281) 9.340 7.901 ( -6.143 2.884 3.193) 7.500 8.075 ( -5.369 5.068 -0.668) 7.413 8.848 ( 5.269 -4.891 25.662) 26.650 9.151 ( -8.870 -9.041 23.815) 26.974 9.250 ( 1.061 -1.934 0.542) 2.271 9.506 ( 0.976 2.138 19.525) 19.666 9.606 ( 0.060 -7.806 -17.114) 18.811 10.043 ( 1.095 6.295 -21.757) 22.676 10.450 ( 0.642 -2.608 0.344) 2.708 10.527 ( 0.163 -1.171 -6.907) 7.008 10.863 ( -4.353 -6.124 1.069) 7.589 10.957 ( -3.673 -0.590 -6.911) 7.849 11.054 ( -3.596 0.295 3.567) 5.073 11.228 ( -4.751 3.818 -9.947) 11.666 11.467 ( 5.535 -3.089 7.034) 9.469 11.573 ( 4.255 1.705 -2.193) 5.082 12.350 ( -3.071 17.631 7.564) 19.430 12.517 ( 2.237 14.525 -8.563) 17.009 13.472 ( 13.507 -1.079 7.722) 15.596 13.635 ( 5.441 2.282 -3.528) 6.874 13.905 ( -1.632 -4.549 3.514) 5.975 14.045 ( -4.280 -5.237 -8.653) 10.983 14.186 ( 6.311 -8.157 -4.176) 11.127 14.378 ( 2.697 -0.360 -15.941) 16.172 15.392 ( -1.427 7.892 7.976) 11.310 15.562 ( -2.479 9.250 -5.010) 10.808 15.892 ( 0.503 2.191 5.050) 5.527 16.001 ( -0.479 2.525 -3.896) 4.667 16.239 ( 0.444 -0.788 12.182) 12.216 16.371 ( 1.741 -0.066 0.370) 1.781 16.565 ( -0.874 -6.273 14.071) 15.430 16.825 ( -0.797 -5.945 -11.320) 12.811 18.605 ( 1.081 1.069 2.611) 3.021 18.662 ( 0.563 4.096 -2.755) 4.969 21.467 ( -6.433 -2.985 3.908) 8.098 21.553 ( -4.606 -1.945 -4.047) 6.433 21.970 ( 2.576 0.090 6.001) 6.531 22.140 ( 2.784 -1.881 -10.613) 11.132 26.613 ( -3.918 -3.829 6.243) 8.306 26.760 ( -1.980 -2.066 -8.039) 8.533 26.968 ( 0.438 -1.593 3.641) 3.998 27.057 ( -0.279 -0.166 -5.045) 5.056 27.800 ( 0.191 0.129 1.779) 1.794 27.866 ( 0.340 0.502 -3.984) 4.029 27.948 ( 0.765 -0.056 5.593) 5.645 28.060 ( 1.122 1.008 -4.925) 5.150 28.661 ( 0.098 -0.408 1.518) 1.574 28.672 ( -0.146 -0.261 0.524) 0.603 29.765 ( 0.426 2.846 8.663) 9.128 29.823 ( 0.306 0.563 1.515) 1.645 30.287 ( 1.764 2.260 7.073) 7.632 30.341 ( 1.546 3.888 1.539) 4.458 30.616 ( -1.974 2.215 2.464) 3.857 30.683 ( 1.266 0.220 -1.291) 1.822 31.946 ( -3.358 -8.069 -0.061) 8.740 32.073 ( -6.371 -8.063 -11.708) 15.578 ======================= Grid point 195 (33/36) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 1.202 -2.082 19.235) 19.385 1.663 ( -0.538 0.932 -13.369) 13.412 1.887 ( -0.177 0.306 5.336) 5.348 1.998 ( 0.068 -0.118 -5.672) 5.674 2.470 ( 0.413 -0.715 1.660) 1.854 2.528 ( 1.149 -1.990 -4.578) 5.123 3.187 ( -2.822 4.887 23.661) 24.325 3.454 ( -0.909 1.574 -0.291) 1.840 3.693 ( 1.072 -1.857 18.525) 18.648 3.966 ( 3.518 -6.094 -5.197) 8.748 4.090 ( -0.221 0.383 20.783) 20.788 4.301 ( 3.633 -6.292 9.307) 11.807 4.470 ( -4.912 8.507 11.129) 14.844 4.733 ( 1.467 -2.541 -5.664) 6.379 4.756 ( -0.669 1.158 -11.145) 11.225 5.019 ( -5.434 9.412 -15.701) 19.095 5.192 ( 0.575 -0.996 2.856) 3.079 5.460 ( 0.408 -0.706 -12.346) 12.373 5.640 ( -0.155 0.269 15.153) 15.156 5.746 ( -1.478 2.560 -1.419) 3.279 5.841 ( -3.296 5.708 -1.348) 6.728 6.194 ( 1.881 -3.258 -34.423) 34.628 6.358 ( 3.558 -6.163 7.093) 10.047 6.553 ( 1.308 -2.266 -10.931) 11.240 7.078 ( -2.205 3.818 2.465) 5.051 7.185 ( -2.295 3.976 -6.125) 7.654 7.678 ( 2.999 -5.195 3.979) 7.198 7.728 ( 3.628 -6.284 -0.827) 7.303 7.918 ( -0.529 0.916 8.092) 8.161 8.045 ( -4.101 7.104 -2.644) 8.618 8.877 ( 3.970 -6.876 28.033) 29.136 9.018 ( 0.931 -1.613 21.564) 21.644 9.247 ( 0.487 -0.843 3.736) 3.861 9.494 ( 5.470 -9.474 -14.237) 17.955 9.610 ( -2.262 3.919 12.521) 13.313 10.085 ( -2.072 3.589 -18.134) 18.601 10.447 ( 0.728 -1.261 -0.143) 1.463 10.527 ( 0.424 -0.734 -7.072) 7.122 10.781 ( 1.534 -2.657 0.556) 3.118 10.928 ( -1.281 2.218 -11.434) 11.717 11.025 ( -0.714 1.236 6.050) 6.216 11.200 ( -2.933 5.080 -10.334) 11.883 11.500 ( 3.180 -5.508 8.307) 10.462 11.618 ( 0.352 -0.610 -2.474) 2.573 12.412 ( -9.307 16.120 8.773) 20.578 12.612 ( -6.526 11.304 -10.817) 16.952 13.623 ( 2.430 -4.209 9.204) 10.408 13.697 ( 1.880 -3.256 5.785) 6.899 13.862 ( 2.188 -3.790 -6.631) 7.945 13.915 ( 2.968 -5.140 -10.352) 11.933 14.223 ( 6.400 -11.086 -3.064) 13.162 14.393 ( 1.952 -3.381 -16.999) 17.441 15.428 ( -5.234 9.066 8.784) 13.666 15.584 ( -5.715 9.899 -5.776) 12.807 15.905 ( -0.901 1.560 5.460) 5.750 16.007 ( -1.323 2.292 -3.585) 4.456 16.233 ( -0.035 0.060 13.081) 13.081 16.385 ( 0.239 -0.413 -0.134) 0.496 16.529 ( 3.402 -5.892 14.300) 15.835 16.789 ( 3.337 -5.780 -11.416) 13.224 18.623 ( -0.231 0.400 3.574) 3.604 18.694 ( -2.142 3.711 -3.164) 5.326 21.393 ( -0.477 0.826 4.867) 4.960 21.501 ( -0.500 0.866 -5.305) 5.398 21.993 ( 0.653 -1.131 6.044) 6.183 22.154 ( 1.730 -2.996 -9.612) 10.216 26.560 ( 0.455 -0.788 7.345) 7.401 26.733 ( 0.308 -0.533 -9.382) 9.402 26.964 ( 0.849 -1.471 3.747) 4.114 27.054 ( -0.052 0.090 -5.048) 5.049 27.803 ( -0.018 0.031 1.716) 1.716 27.871 ( -0.114 0.198 -4.538) 4.544 27.955 ( 0.315 -0.545 6.341) 6.372 28.075 ( -0.050 0.087 -5.180) 5.181 28.660 ( 0.262 -0.455 1.501) 1.590 28.670 ( 0.063 -0.110 0.603) 0.616 29.787 ( -1.412 2.445 6.445) 7.036 29.829 ( -0.284 0.492 1.204) 1.331 30.310 ( 0.058 -0.100 9.768) 9.768 30.380 ( -1.500 2.598 1.961) 3.584 30.610 ( -2.354 4.078 2.777) 5.467 30.691 ( 0.437 -0.757 -1.595) 1.819 31.876 ( 2.964 -5.134 -2.082) 6.283 31.977 ( 1.623 -2.810 -11.548) 11.995 ======================= Grid point 203 (34/36) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -3.237 -5.607 15.482) 16.781 1.676 ( -0.830 -1.437 -12.836) 12.943 1.923 ( 0.161 0.279 2.969) 2.986 1.990 ( -0.576 -0.997 -3.574) 3.755 2.353 ( 4.880 8.453 6.780) 11.884 2.478 ( 2.577 4.464 -5.906) 7.839 3.191 ( 1.187 2.056 9.426) 9.720 3.325 ( 1.609 2.787 -0.672) 3.287 3.777 ( 3.163 5.478 2.633) 6.851 3.867 ( 1.659 2.874 -5.528) 6.448 4.033 ( 0.875 1.515 14.865) 14.968 4.160 ( 1.672 2.896 25.469) 25.688 4.289 ( -1.139 -1.974 -4.260) 4.831 4.602 ( 5.400 9.352 -3.334) 11.302 4.754 ( 5.394 9.343 13.065) 16.944 5.287 ( -1.007 -1.744 4.337) 4.781 5.326 ( -0.538 -0.932 -5.581) 5.684 5.441 ( 1.330 2.303 -24.135) 24.281 5.552 ( -3.178 -5.505 17.587) 18.700 5.803 ( 2.290 3.967 -2.993) 5.472 5.942 ( -2.485 -4.305 -2.065) 5.383 6.170 ( -1.257 -2.177 -24.406) 24.535 6.362 ( -5.312 -9.201 7.285) 12.882 6.638 ( -3.698 -6.406 -19.409) 20.771 7.189 ( -0.445 -0.771 6.244) 6.307 7.277 ( 0.781 1.352 -1.378) 2.082 7.596 ( -2.322 -4.022 2.131) 5.110 7.650 ( -1.603 -2.776 -3.267) 4.577 7.992 ( -2.668 -4.620 7.353) 9.084 8.151 ( 1.007 1.744 -6.550) 6.853 8.760 ( -1.421 -2.462 26.310) 26.464 9.187 ( -6.639 -11.498 18.708) 22.941 9.206 ( -1.676 -2.903 -2.901) 4.433 9.504 ( -3.761 -6.514 2.356) 7.882 9.579 ( 2.048 3.548 11.338) 12.056 10.079 ( 3.562 6.169 -20.238) 21.455 10.413 ( -1.580 -2.737 -0.534) 3.205 10.521 ( -0.465 -0.805 -11.257) 11.295 10.874 ( -3.984 -6.900 3.169) 8.575 10.986 ( -1.495 -2.590 -6.672) 7.312 11.103 ( -1.482 -2.566 2.319) 3.763 11.304 ( 0.172 0.297 -12.812) 12.816 11.389 ( 0.426 0.738 9.143) 9.183 11.532 ( 2.545 4.407 -4.168) 6.578 12.499 ( 8.502 14.726 6.564) 18.227 12.604 ( 10.340 17.909 -3.598) 20.990 13.303 ( 2.228 3.859 11.595) 12.422 13.586 ( 1.465 2.537 -15.059) 15.341 13.895 ( -3.001 -5.197 9.657) 11.370 14.039 ( 0.826 1.431 -3.848) 4.188 14.101 ( -6.660 -11.536 -5.120) 14.271 14.343 ( -0.333 -0.577 -19.589) 19.600 15.464 ( 4.432 7.677 9.524) 13.010 15.629 ( 4.268 7.393 -5.806) 10.324 15.908 ( 1.877 3.251 5.892) 6.986 16.027 ( 2.015 3.490 -4.824) 6.286 16.218 ( -0.139 -0.240 12.002) 12.005 16.349 ( 0.385 0.667 0.217) 0.800 16.537 ( -4.395 -7.612 13.774) 16.340 16.798 ( -4.110 -7.118 -11.521) 14.152 18.603 ( 0.928 1.607 3.634) 4.080 18.679 ( 2.270 3.932 -3.618) 5.805 21.516 ( -3.652 -6.326 3.385) 8.051 21.592 ( -2.355 -4.079 -3.725) 6.005 21.941 ( 0.949 1.644 5.336) 5.664 22.097 ( -0.085 -0.148 -9.949) 9.951 26.629 ( -3.253 -5.634 5.822) 8.730 26.767 ( -1.741 -3.015 -7.629) 8.386 26.954 ( -0.638 -1.106 4.442) 4.622 27.059 ( -0.181 -0.313 -5.664) 5.676 27.799 ( 0.119 0.206 1.771) 1.787 27.865 ( 0.349 0.604 -4.021) 4.081 27.940 ( 0.170 0.295 5.653) 5.663 28.055 ( 0.835 1.447 -5.036) 5.306 28.658 ( -0.193 -0.335 1.644) 1.689 28.672 ( -0.191 -0.330 0.398) 0.551 29.779 ( 1.651 2.860 8.335) 8.965 29.822 ( 0.446 0.772 2.182) 2.357 30.285 ( 1.680 2.910 8.665) 9.294 30.350 ( 2.318 4.014 2.650) 5.339 30.643 ( 0.543 0.940 -0.275) 1.120 30.677 ( 1.231 2.132 -2.628) 3.600 31.930 ( -5.666 -9.813 2.022) 11.510 32.088 ( -6.219 -10.772 -12.463) 17.608 ======================= Grid point 204 (35/36) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -0.927 -2.477 20.277) 20.449 1.674 ( 0.192 0.513 -14.941) 14.951 1.897 ( -1.100 -0.610 3.755) 3.960 1.985 ( 0.470 -1.108 -4.158) 4.329 2.447 ( 1.412 0.765 1.286) 2.057 2.489 ( 0.159 -2.571 -3.111) 4.039 3.295 ( 1.389 10.363 17.118) 20.059 3.459 ( 4.602 8.652 3.621) 10.447 3.756 ( -6.476 -0.875 7.672) 10.078 3.813 ( -0.453 -8.638 2.114) 8.904 4.038 ( 5.437 -8.541 19.067) 21.589 4.240 ( -2.131 4.703 0.826) 5.229 4.431 ( 14.078 6.640 3.039) 15.860 4.766 ( 3.021 6.274 -18.296) 19.577 4.851 ( -7.383 5.209 20.707) 22.593 5.112 ( -2.016 -8.374 -2.349) 8.928 5.238 ( -6.628 2.008 -7.833) 10.456 5.457 ( -1.486 -3.897 7.053) 8.194 5.610 ( 4.690 4.395 -7.054) 9.543 5.841 ( -2.884 6.852 2.137) 7.735 5.939 ( 0.492 4.039 -2.003) 4.536 6.138 ( -0.362 -3.650 -32.893) 33.097 6.230 ( 1.431 -8.010 9.086) 12.197 6.512 ( -2.078 -6.628 -16.378) 17.790 7.182 ( -3.292 4.963 6.103) 8.527 7.283 ( -2.763 4.362 -3.339) 6.149 7.544 ( 2.921 -6.690 3.171) 7.959 7.628 ( 2.287 -5.273 -4.349) 7.208 7.929 ( -1.220 -0.680 11.851) 11.933 8.175 ( -2.604 5.093 -9.100) 10.748 8.729 ( 3.171 -6.649 27.479) 28.450 9.014 ( -3.209 -4.731 20.933) 21.700 9.193 ( 2.791 -2.579 -1.568) 4.111 9.347 ( -1.606 -9.188 -18.483) 20.703 9.703 ( 0.616 7.867 28.348) 29.426 10.167 ( -0.809 6.164 -9.961) 11.742 10.394 ( 1.967 -2.684 -5.157) 6.138 10.507 ( 0.239 -1.625 -13.399) 13.499 10.754 ( -2.233 -4.472 4.739) 6.888 10.972 ( -0.650 1.992 -14.372) 14.524 11.053 ( -1.784 -0.573 5.791) 6.086 11.291 ( -2.202 2.002 -16.340) 16.609 11.402 ( 2.160 -2.949 12.376) 12.905 11.594 ( 1.653 0.492 -5.489) 5.753 12.724 ( -2.669 18.637 9.654) 21.158 12.881 ( -3.490 22.714 -5.135) 23.547 13.447 ( 13.353 -1.453 8.387) 15.835 13.590 ( 2.200 -7.126 -5.574) 9.311 13.801 ( -4.695 -11.945 -1.992) 12.988 13.849 ( -2.265 -6.355 0.672) 6.780 14.032 ( 2.580 -8.097 -4.158) 9.461 14.327 ( 0.795 -3.041 -22.902) 23.117 15.604 ( -0.799 11.741 9.040) 14.839 15.746 ( -0.637 8.177 -3.965) 9.110 15.940 ( -0.743 1.980 6.968) 7.282 16.079 ( -1.872 6.165 -3.369) 7.271 16.230 ( 1.259 0.057 10.896) 10.969 16.364 ( 1.445 -0.474 2.048) 2.551 16.410 ( 0.038 -8.939 11.794) 14.799 16.670 ( -0.120 -9.506 -12.594) 15.779 18.635 ( 0.393 1.690 6.261) 6.497 18.753 ( 0.434 4.474 -5.085) 6.787 21.414 ( -2.391 -2.428 4.764) 5.857 21.528 ( -1.905 -0.734 -5.976) 6.315 21.968 ( 1.100 -0.180 4.834) 4.960 22.095 ( 1.245 -2.173 -7.493) 7.900 26.551 ( -1.135 -2.368 7.439) 7.889 26.726 ( -0.558 -1.328 -9.484) 9.592 26.939 ( 0.247 -1.159 5.016) 5.154 27.055 ( -0.038 -0.083 -6.084) 6.085 27.803 ( 0.089 0.146 1.610) 1.619 27.875 ( 0.098 0.374 -4.993) 5.008 27.944 ( 0.282 -0.265 6.977) 6.987 28.075 ( 0.336 0.510 -5.543) 5.577 28.652 ( 0.030 -0.419 1.741) 1.791 28.667 ( -0.019 -0.220 0.416) 0.471 29.825 ( 0.098 1.944 3.582) 4.076 29.842 ( 0.249 2.086 2.225) 3.060 30.299 ( 0.095 -1.012 15.563) 15.596 30.435 ( 0.677 5.981 3.505) 6.966 30.635 ( 0.053 -2.485 1.101) 2.718 30.730 ( -0.666 5.764 -7.008) 9.098 31.781 ( -0.645 -8.106 0.988) 8.191 31.935 ( -1.784 -5.622 -13.298) 14.548 ======================= Grid point 213 (36/36) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.86e-04 2.86e-04 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -0.000 -0.000 22.293) 22.293 1.690 ( -0.000 -0.000 -17.273) 17.273 1.872 ( -0.000 -0.000 5.955) 5.955 1.977 ( -0.000 -0.000 -4.546) 4.546 2.444 ( -0.000 -0.000 -0.560) 0.560 2.459 ( -0.000 -0.000 -2.046) 2.046 3.495 ( 0.000 0.000 12.552) 12.552 3.587 ( -0.000 -0.000 15.444) 15.444 3.624 ( 0.000 0.000 -0.579) 0.579 3.763 ( -0.000 -0.000 4.791) 4.791 3.901 ( -0.000 -0.000 26.581) 26.581 4.304 ( -0.000 -0.000 -14.994) 14.994 4.508 ( -0.000 -0.000 0.928) 0.928 4.834 ( -0.000 -0.000 -23.472) 23.472 4.854 ( -0.000 -0.000 9.481) 9.481 5.125 ( -0.000 -0.000 38.704) 38.704 5.208 ( 0.000 0.000 -20.863) 20.863 5.363 ( -0.000 -0.000 14.314) 14.314 5.687 ( -0.000 -0.000 -17.402) 17.402 5.968 ( -0.000 -0.000 -1.889) 1.889 6.009 ( -0.000 -0.000 -10.930) 10.930 6.063 ( -0.000 -0.000 20.037) 20.037 6.123 ( -0.000 -0.000 -32.164) 32.164 6.435 ( -0.000 -0.000 -15.054) 15.054 7.262 ( -0.000 -0.000 6.545) 6.545 7.346 ( -0.000 -0.000 -2.119) 2.119 7.437 ( 0.000 0.000 5.282) 5.282 7.573 ( -0.000 -0.000 -7.723) 7.723 7.914 ( -0.000 -0.000 13.681) 13.681 8.235 ( -0.000 -0.000 -15.981) 15.981 8.648 ( -0.000 -0.000 31.817) 31.817 8.969 ( -0.000 -0.000 20.158) 20.158 9.176 ( -0.000 -0.000 3.080) 3.080 9.245 ( -0.000 -0.000 -24.634) 24.634 9.790 ( -0.000 -0.000 32.511) 32.511 10.244 ( -0.000 -0.000 5.586) 5.586 10.358 ( -0.000 -0.000 -19.183) 19.183 10.483 ( -0.000 -0.000 -16.512) 16.512 10.709 ( -0.000 -0.000 8.251) 8.251 11.001 ( -0.000 -0.000 -17.853) 17.853 11.043 ( -0.000 -0.000 6.278) 6.278 11.306 ( -0.000 -0.000 -19.488) 19.488 11.371 ( -0.000 -0.000 14.693) 14.693 11.598 ( -0.000 -0.000 -6.773) 6.773 12.951 ( -0.000 -0.000 16.825) 16.825 13.317 ( 0.000 0.000 5.999) 5.999 13.328 ( -0.000 -0.000 -19.714) 19.714 13.467 ( -0.000 -0.000 -8.746) 8.746 13.540 ( -0.000 -0.000 15.155) 15.155 13.869 ( 0.000 0.000 16.168) 16.168 13.907 ( -0.000 -0.000 -20.265) 20.265 14.296 ( -0.000 -0.000 -25.408) 25.408 15.740 ( -0.000 -0.000 5.663) 5.663 15.837 ( -0.000 -0.000 -3.962) 3.962 15.953 ( -0.000 -0.000 14.396) 14.396 16.203 ( 0.000 0.000 16.693) 16.693 16.215 ( -0.000 -0.000 -11.048) 11.048 16.283 ( -0.000 -0.000 10.934) 10.934 16.372 ( -0.000 -0.000 3.100) 3.100 16.536 ( 0.000 0.000 -15.017) 15.017 18.654 ( -0.000 -0.000 8.016) 8.016 18.801 ( -0.000 -0.000 -6.202) 6.202 21.387 ( -0.000 -0.000 5.382) 5.382 21.521 ( -0.000 -0.000 -7.375) 7.375 21.966 ( -0.000 -0.000 4.351) 4.351 22.073 ( -0.000 -0.000 -5.878) 5.878 26.527 ( -0.000 -0.000 7.917) 7.917 26.712 ( -0.000 -0.000 -9.991) 9.991 26.928 ( -0.000 -0.000 5.572) 5.572 27.054 ( -0.000 -0.000 -6.534) 6.534 27.805 ( -0.000 -0.000 1.523) 1.523 27.878 ( -0.000 -0.000 -5.470) 5.470 27.941 ( -0.000 -0.000 7.628) 7.628 28.080 ( -0.000 -0.000 -5.805) 5.805 28.648 ( -0.000 -0.000 1.856) 1.856 28.665 ( -0.000 -0.000 0.351) 0.351 29.837 ( -0.000 -0.000 3.015) 3.015 29.875 ( -0.000 -0.000 -0.474) 0.474 30.282 ( -0.000 -0.000 20.495) 20.495 30.547 ( -0.000 -0.000 -5.583) 5.583 30.558 ( 0.000 0.000 11.808) 11.808 30.804 ( -0.000 -0.000 -11.576) 11.576 31.689 ( -0.000 -0.000 2.938) 2.938 31.878 ( -0.000 -0.000 -14.533) 14.533 =================== 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 3/34020 10.0 79.618 79.618 135.603 0.000 -0.000 0.000 3/34020 20.0 28.303 28.303 50.370 0.000 -0.000 0.000 3/34020 30.0 14.615 14.615 27.526 0.000 -0.000 0.000 3/34020 40.0 9.602 9.602 18.493 0.000 -0.000 0.000 3/34020 50.0 7.182 7.182 14.153 0.000 -0.000 0.000 3/34020 60.0 5.798 5.798 11.716 0.000 -0.000 0.000 3/34020 70.0 4.911 4.911 10.181 0.000 -0.000 0.000 3/34020 80.0 4.293 4.293 9.121 0.000 -0.000 0.000 3/34020 90.0 3.837 3.837 8.332 0.000 -0.000 0.000 3/34020 100.0 3.484 3.484 7.708 0.000 -0.000 0.000 3/34020 110.0 3.201 3.201 7.192 0.000 -0.000 0.000 3/34020 120.0 2.968 2.968 6.752 0.000 -0.000 0.000 3/34020 130.0 2.771 2.771 6.367 0.000 -0.000 0.000 3/34020 140.0 2.601 2.601 6.026 0.000 -0.000 0.000 3/34020 150.0 2.453 2.453 5.720 0.000 -0.000 0.000 3/34020 160.0 2.322 2.322 5.443 0.000 -0.000 0.000 3/34020 170.0 2.206 2.206 5.192 0.000 -0.000 0.000 3/34020 180.0 2.100 2.100 4.962 0.000 -0.000 0.000 3/34020 190.0 2.005 2.005 4.750 0.000 -0.000 0.000 3/34020 200.0 1.918 1.918 4.556 0.000 -0.000 0.000 3/34020 210.0 1.839 1.839 4.376 0.000 -0.000 0.000 3/34020 220.0 1.766 1.766 4.210 0.000 -0.000 0.000 3/34020 230.0 1.698 1.698 4.055 0.000 -0.000 0.000 3/34020 240.0 1.636 1.636 3.911 0.000 -0.000 0.000 3/34020 250.0 1.577 1.577 3.777 0.000 -0.000 0.000 3/34020 260.0 1.523 1.523 3.652 0.000 -0.000 0.000 3/34020 270.0 1.473 1.473 3.534 0.000 -0.000 0.000 3/34020 280.0 1.425 1.425 3.424 0.000 -0.000 0.000 3/34020 290.0 1.381 1.381 3.320 0.000 -0.000 0.000 3/34020 300.0 1.339 1.339 3.222 0.000 -0.000 0.000 3/34020 310.0 1.300 1.300 3.130 0.000 -0.000 0.000 3/34020 320.0 1.263 1.263 3.043 0.000 -0.000 0.000 3/34020 330.0 1.228 1.228 2.961 0.000 -0.000 0.000 3/34020 340.0 1.195 1.195 2.882 0.000 -0.000 0.000 3/34020 350.0 1.163 1.163 2.808 0.000 -0.000 0.000 3/34020 360.0 1.133 1.133 2.738 0.000 -0.000 0.000 3/34020 370.0 1.105 1.105 2.671 0.000 -0.000 0.000 3/34020 380.0 1.078 1.078 2.607 0.000 -0.000 0.000 3/34020 390.0 1.052 1.052 2.546 0.000 -0.000 0.000 3/34020 400.0 1.028 1.028 2.488 0.000 -0.000 0.000 3/34020 410.0 1.004 1.004 2.432 0.000 -0.000 0.000 3/34020 420.0 0.982 0.982 2.379 0.000 -0.000 0.000 3/34020 430.0 0.960 0.960 2.328 0.000 -0.000 0.000 3/34020 440.0 0.940 0.940 2.280 0.000 -0.000 0.000 3/34020 450.0 0.920 0.920 2.233 0.000 -0.000 0.000 3/34020 460.0 0.901 0.901 2.188 0.000 -0.000 0.000 3/34020 470.0 0.883 0.883 2.145 0.000 -0.000 0.000 3/34020 480.0 0.866 0.866 2.103 0.000 -0.000 0.000 3/34020 490.0 0.849 0.849 2.063 0.000 -0.000 0.000 3/34020 500.0 0.833 0.833 2.025 0.000 -0.000 0.000 3/34020 510.0 0.817 0.817 1.988 0.000 -0.000 0.000 3/34020 520.0 0.802 0.802 1.952 0.000 -0.000 0.000 3/34020 530.0 0.788 0.788 1.917 0.000 0.000 0.000 3/34020 540.0 0.774 0.774 1.884 0.000 0.000 0.000 3/34020 550.0 0.761 0.761 1.852 0.000 0.000 0.000 3/34020 560.0 0.748 0.748 1.821 0.000 0.000 0.000 3/34020 570.0 0.735 0.735 1.790 0.000 0.000 0.000 3/34020 580.0 0.723 0.723 1.761 0.000 0.000 0.000 3/34020 590.0 0.711 0.711 1.733 0.000 0.000 0.000 3/34020 600.0 0.700 0.700 1.706 0.000 0.000 0.000 3/34020 610.0 0.689 0.689 1.679 0.000 0.000 0.000 3/34020 620.0 0.678 0.678 1.654 0.000 0.000 0.000 3/34020 630.0 0.668 0.668 1.629 0.000 0.000 0.000 3/34020 640.0 0.658 0.658 1.604 0.000 0.000 0.000 3/34020 650.0 0.648 0.648 1.581 0.000 0.000 0.000 3/34020 660.0 0.639 0.639 1.558 0.000 0.000 0.000 3/34020 670.0 0.629 0.629 1.536 0.000 0.000 0.000 3/34020 680.0 0.620 0.620 1.514 0.000 0.000 0.000 3/34020 690.0 0.612 0.612 1.493 0.000 0.000 0.000 3/34020 700.0 0.603 0.603 1.473 0.000 0.000 0.000 3/34020 710.0 0.595 0.595 1.453 0.000 0.000 0.000 3/34020 720.0 0.587 0.587 1.434 0.000 0.000 0.000 3/34020 730.0 0.579 0.579 1.415 0.000 0.000 0.000 3/34020 740.0 0.572 0.572 1.396 0.000 0.000 0.000 3/34020 750.0 0.564 0.564 1.379 0.000 0.000 0.000 3/34020 760.0 0.557 0.557 1.361 0.000 0.000 0.000 3/34020 770.0 0.550 0.550 1.344 0.000 0.000 0.000 3/34020 780.0 0.543 0.543 1.327 0.000 0.000 0.000 3/34020 790.0 0.536 0.536 1.311 0.000 0.000 0.000 3/34020 800.0 0.530 0.530 1.295 0.000 0.000 0.000 3/34020 810.0 0.524 0.524 1.280 0.000 0.000 0.000 3/34020 820.0 0.517 0.517 1.265 0.000 0.000 0.000 3/34020 830.0 0.511 0.511 1.250 0.000 0.000 0.000 3/34020 840.0 0.505 0.505 1.236 0.000 0.000 0.000 3/34020 850.0 0.499 0.499 1.222 0.000 0.000 0.000 3/34020 860.0 0.494 0.494 1.208 0.000 0.000 0.000 3/34020 870.0 0.488 0.488 1.194 0.000 0.000 0.000 3/34020 880.0 0.483 0.483 1.181 0.000 0.000 0.000 3/34020 890.0 0.478 0.478 1.168 0.000 0.000 0.000 3/34020 900.0 0.472 0.472 1.156 0.000 0.000 0.000 3/34020 910.0 0.467 0.467 1.144 0.000 0.000 0.000 3/34020 920.0 0.462 0.462 1.131 0.000 0.000 0.000 3/34020 930.0 0.457 0.457 1.120 0.000 0.000 0.000 3/34020 940.0 0.453 0.453 1.108 0.000 0.000 0.000 3/34020 950.0 0.448 0.448 1.097 0.000 0.000 0.000 3/34020 960.0 0.443 0.443 1.086 0.000 0.000 0.000 3/34020 970.0 0.439 0.439 1.075 0.000 0.000 0.000 3/34020 980.0 0.435 0.435 1.064 0.000 0.000 0.000 3/34020 990.0 0.430 0.430 1.053 0.000 0.000 0.000 3/34020 1000.0 0.426 0.426 1.043 0.000 0.000 0.000 3/34020 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:58:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|