----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:51:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.972755749999999 5.972755749999999 9.795470594999999 b 5.972755749999999 -5.972755749999999 9.795470594999999 c 5.972755749999999 5.972755749999999 -9.795470594999999 Atomic positions (fractional): *1 Sn 0.86536453790574 0.19690191187518 0.45557498133630 118.710 2 Sn 0.09021044343056 0.75867306946112 0.45557498133630 118.710 3 Sn 0.30309808812482 0.63463546209426 0.54442501866370 118.710 4 Sn 0.50867306946112 0.55309808812482 0.16846262603056 118.710 5 Sn 0.38463546209426 0.34021044343056 0.83153737396944 118.710 6 Sn 0.15978955656944 0.11536453790574 0.16846262603056 118.710 7 Sn 0.94690191187518 0.99132693053888 0.83153737396944 118.710 8 Sn 0.74132693053888 0.40978955656944 0.54442501866370 118.710 9 Sn 0.88463546209426 0.05309808812482 0.04442501866370 118.710 10 Sn 0.65978955656944 0.49132693053888 0.04442501866370 118.710 11 Sn 0.44690191187518 0.61536453790574 0.95557498133630 118.710 12 Sn 0.24132693053888 0.69690191187518 0.33153737396944 118.710 13 Sn 0.36536453790574 0.90978955656944 0.66846262603056 118.710 14 Sn 0.59021044343056 0.13463546209426 0.33153737396944 118.710 15 Sn 0.80309808812482 0.25867306946112 0.66846262603056 118.710 16 Sn 0.00867306946112 0.84021044343056 0.95557498133630 118.710 *17 Cs 0.38041239539158 0.88041239539158 0.26082479078315 132.905 18 Cs 0.86958760460842 0.63041239539158 0.00000000000000 132.905 19 Cs 0.63041239539158 0.86958760460842 0.00000000000000 132.905 20 Cs 0.61958760460842 0.11958760460842 0.73917520921685 132.905 21 Cs 0.36958760460842 0.36958760460842 0.23917520921685 132.905 22 Cs 0.88041239539158 0.61958760460842 0.50000000000000 132.905 23 Cs 0.11958760460842 0.38041239539158 0.50000000000000 132.905 24 Cs 0.13041239539158 0.13041239539158 0.76082479078315 132.905 *25 Cs 0.98297764200950 0.37500000000000 0.10797764200950 132.905 26 Cs 0.62500000000000 0.23297764200950 0.10797764200950 132.905 27 Cs 0.12500000000000 0.51702235799050 0.89202235799050 132.905 28 Cs 0.26702235799050 0.87500000000000 0.89202235799050 132.905 29 Cs 0.76702235799050 0.87500000000000 0.39202235799050 132.905 30 Cs 0.12500000000000 0.01702235799050 0.39202235799050 132.905 31 Cs 0.62500000000000 0.73297764200950 0.60797764200950 132.905 32 Cs 0.48297764200950 0.37500000000000 0.60797764200950 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.945511499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.945511499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.590941189999999 Atomic positions (fractional): *1 Sn 0.89355617765287 0.56201880368343 0.30334573422231 118.710 > 1 2 Sn 0.56201880368343 0.89355617765287 0.19665426577769 118.710 > 2 3 Sn 0.43798119631657 0.10644382234713 0.19665426577769 118.710 > 3 4 Sn 0.10644382234713 0.06201880368343 0.44665426577769 118.710 > 4 5 Sn 0.89355617765287 0.93798119631657 0.44665426577769 118.710 > 5 6 Sn 0.06201880368343 0.10644382234713 0.05334573422231 118.710 > 6 7 Sn 0.93798119631657 0.89355617765287 0.05334573422231 118.710 > 7 8 Sn 0.10644382234713 0.43798119631657 0.30334573422231 118.710 > 8 9 Sn 0.60644382234713 0.43798119631657 0.44665426577769 118.710 > 9 10 Sn 0.43798119631657 0.60644382234713 0.05334573422231 118.710 > 10 11 Sn 0.56201880368343 0.39355617765287 0.05334573422231 118.710 > 11 12 Sn 0.39355617765287 0.93798119631657 0.30334573422231 118.710 > 12 13 Sn 0.60644382234713 0.06201880368343 0.30334573422231 118.710 > 13 14 Sn 0.93798119631657 0.39355617765287 0.19665426577769 118.710 > 14 15 Sn 0.06201880368343 0.60644382234713 0.19665426577769 118.710 > 15 16 Sn 0.39355617765287 0.56201880368343 0.44665426577769 118.710 > 16 17 Sn 0.39355617765287 0.06201880368343 0.80334573422231 118.710 > 1 18 Sn 0.06201880368343 0.39355617765287 0.69665426577769 118.710 > 2 19 Sn 0.93798119631657 0.60644382234713 0.69665426577769 118.710 > 3 20 Sn 0.60644382234713 0.56201880368343 0.94665426577769 118.710 > 4 21 Sn 0.39355617765287 0.43798119631657 0.94665426577769 118.710 > 5 22 Sn 0.56201880368343 0.60644382234713 0.55334573422231 118.710 > 6 23 Sn 0.43798119631657 0.39355617765287 0.55334573422231 118.710 > 7 24 Sn 0.60644382234713 0.93798119631657 0.80334573422231 118.710 > 8 25 Sn 0.10644382234713 0.93798119631657 0.94665426577769 118.710 > 9 26 Sn 0.93798119631657 0.10644382234713 0.55334573422231 118.710 > 10 27 Sn 0.06201880368343 0.89355617765287 0.55334573422231 118.710 > 11 28 Sn 0.89355617765287 0.43798119631657 0.80334573422231 118.710 > 12 29 Sn 0.10644382234713 0.56201880368343 0.80334573422231 118.710 > 13 30 Sn 0.43798119631657 0.89355617765287 0.69665426577769 118.710 > 14 31 Sn 0.56201880368343 0.10644382234713 0.69665426577769 118.710 > 15 32 Sn 0.89355617765287 0.06201880368343 0.94665426577769 118.710 > 16 *33 Cs 0.88041239539158 0.38041239539158 0.00000000000000 132.905 > 17 34 Cs 0.38041239539158 0.61958760460842 0.25000000000000 132.905 > 18 35 Cs 0.61958760460842 0.38041239539158 0.25000000000000 132.905 > 19 36 Cs 0.11958760460842 0.61958760460842 0.00000000000000 132.905 > 20 37 Cs 0.11958760460842 0.11958760460842 0.25000000000000 132.905 > 21 38 Cs 0.61958760460842 0.88041239539158 0.00000000000000 132.905 > 22 39 Cs 0.38041239539158 0.11958760460842 0.00000000000000 132.905 > 23 40 Cs 0.88041239539158 0.88041239539158 0.25000000000000 132.905 > 24 *41 Cs 0.25000000000000 0.85797764200950 0.12500000000000 132.905 > 25 42 Cs 0.85797764200950 0.25000000000000 0.37500000000000 132.905 > 26 43 Cs 0.14202235799050 0.75000000000000 0.37500000000000 132.905 > 27 44 Cs 0.75000000000000 0.14202235799050 0.12500000000000 132.905 > 28 45 Cs 0.75000000000000 0.64202235799050 0.12500000000000 132.905 > 29 46 Cs 0.64202235799050 0.75000000000000 0.37500000000000 132.905 > 30 47 Cs 0.35797764200950 0.25000000000000 0.37500000000000 132.905 > 31 48 Cs 0.25000000000000 0.35797764200950 0.12500000000000 132.905 > 32 49 Cs 0.38041239539158 0.88041239539158 0.50000000000000 132.905 > 17 50 Cs 0.88041239539158 0.11958760460842 0.75000000000000 132.905 > 18 51 Cs 0.11958760460842 0.88041239539158 0.75000000000000 132.905 > 19 52 Cs 0.61958760460842 0.11958760460842 0.50000000000000 132.905 > 20 53 Cs 0.61958760460842 0.61958760460842 0.75000000000000 132.905 > 21 54 Cs 0.11958760460842 0.38041239539158 0.50000000000000 132.905 > 22 55 Cs 0.88041239539158 0.61958760460842 0.50000000000000 132.905 > 23 56 Cs 0.38041239539158 0.38041239539158 0.75000000000000 132.905 > 24 57 Cs 0.75000000000000 0.35797764200950 0.62500000000000 132.905 > 25 58 Cs 0.35797764200950 0.75000000000000 0.87500000000000 132.905 > 26 59 Cs 0.64202235799050 0.25000000000000 0.87500000000000 132.905 > 27 60 Cs 0.25000000000000 0.64202235799050 0.62500000000000 132.905 > 28 61 Cs 0.25000000000000 0.14202235799050 0.62500000000000 132.905 > 29 62 Cs 0.14202235799050 0.25000000000000 0.87500000000000 132.905 > 30 63 Cs 0.85797764200950 0.75000000000000 0.87500000000000 132.905 > 31 64 Cs 0.75000000000000 0.85797764200950 0.62500000000000 132.905 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.945511499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.945511499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.590941189999999 Atomic positions (fractional): *1 Sn 0.89355617765287 0.56201880368343 0.30334573422231 118.710 > 1 2 Sn 0.56201880368343 0.89355617765287 0.19665426577769 118.710 > 2 3 Sn 0.43798119631657 0.10644382234713 0.19665426577769 118.710 > 3 4 Sn 0.10644382234713 0.06201880368343 0.44665426577769 118.710 > 4 5 Sn 0.89355617765287 0.93798119631657 0.44665426577769 118.710 > 5 6 Sn 0.06201880368343 0.10644382234713 0.05334573422231 118.710 > 6 7 Sn 0.93798119631657 0.89355617765287 0.05334573422231 118.710 > 7 8 Sn 0.10644382234713 0.43798119631657 0.30334573422231 118.710 > 8 9 Sn 0.60644382234713 0.43798119631657 0.44665426577769 118.710 > 9 10 Sn 0.43798119631657 0.60644382234713 0.05334573422231 118.710 > 10 11 Sn 0.56201880368343 0.39355617765287 0.05334573422231 118.710 > 11 12 Sn 0.39355617765287 0.93798119631657 0.30334573422231 118.710 > 12 13 Sn 0.60644382234713 0.06201880368343 0.30334573422231 118.710 > 13 14 Sn 0.93798119631657 0.39355617765287 0.19665426577769 118.710 > 14 15 Sn 0.06201880368343 0.60644382234713 0.19665426577769 118.710 > 15 16 Sn 0.39355617765287 0.56201880368343 0.44665426577769 118.710 > 16 17 Sn 0.39355617765287 0.06201880368343 0.80334573422231 118.710 > 1 18 Sn 0.06201880368343 0.39355617765287 0.69665426577769 118.710 > 2 19 Sn 0.93798119631657 0.60644382234713 0.69665426577769 118.710 > 3 20 Sn 0.60644382234713 0.56201880368343 0.94665426577769 118.710 > 4 21 Sn 0.39355617765287 0.43798119631657 0.94665426577769 118.710 > 5 22 Sn 0.56201880368343 0.60644382234713 0.55334573422231 118.710 > 6 23 Sn 0.43798119631657 0.39355617765287 0.55334573422231 118.710 > 7 24 Sn 0.60644382234713 0.93798119631657 0.80334573422231 118.710 > 8 25 Sn 0.10644382234713 0.93798119631657 0.94665426577769 118.710 > 9 26 Sn 0.93798119631657 0.10644382234713 0.55334573422231 118.710 > 10 27 Sn 0.06201880368343 0.89355617765287 0.55334573422231 118.710 > 11 28 Sn 0.89355617765287 0.43798119631657 0.80334573422231 118.710 > 12 29 Sn 0.10644382234713 0.56201880368343 0.80334573422231 118.710 > 13 30 Sn 0.43798119631657 0.89355617765287 0.69665426577769 118.710 > 14 31 Sn 0.56201880368343 0.10644382234713 0.69665426577769 118.710 > 15 32 Sn 0.89355617765287 0.06201880368343 0.94665426577769 118.710 > 16 *33 Cs 0.88041239539158 0.38041239539158 0.00000000000000 132.905 > 17 34 Cs 0.38041239539158 0.61958760460842 0.25000000000000 132.905 > 18 35 Cs 0.61958760460842 0.38041239539158 0.25000000000000 132.905 > 19 36 Cs 0.11958760460842 0.61958760460842 0.00000000000000 132.905 > 20 37 Cs 0.11958760460842 0.11958760460842 0.25000000000000 132.905 > 21 38 Cs 0.61958760460842 0.88041239539158 0.00000000000000 132.905 > 22 39 Cs 0.38041239539158 0.11958760460842 0.00000000000000 132.905 > 23 40 Cs 0.88041239539158 0.88041239539158 0.25000000000000 132.905 > 24 *41 Cs 0.25000000000000 0.85797764200950 0.12500000000000 132.905 > 25 42 Cs 0.85797764200950 0.25000000000000 0.37500000000000 132.905 > 26 43 Cs 0.14202235799050 0.75000000000000 0.37500000000000 132.905 > 27 44 Cs 0.75000000000000 0.14202235799050 0.12500000000000 132.905 > 28 45 Cs 0.75000000000000 0.64202235799050 0.12500000000000 132.905 > 29 46 Cs 0.64202235799050 0.75000000000000 0.37500000000000 132.905 > 30 47 Cs 0.35797764200950 0.25000000000000 0.37500000000000 132.905 > 31 48 Cs 0.25000000000000 0.35797764200950 0.12500000000000 132.905 > 32 49 Cs 0.38041239539158 0.88041239539158 0.50000000000000 132.905 > 17 50 Cs 0.88041239539158 0.11958760460842 0.75000000000000 132.905 > 18 51 Cs 0.11958760460842 0.88041239539158 0.75000000000000 132.905 > 19 52 Cs 0.61958760460842 0.11958760460842 0.50000000000000 132.905 > 20 53 Cs 0.61958760460842 0.61958760460842 0.75000000000000 132.905 > 21 54 Cs 0.11958760460842 0.38041239539158 0.50000000000000 132.905 > 22 55 Cs 0.88041239539158 0.61958760460842 0.50000000000000 132.905 > 23 56 Cs 0.38041239539158 0.38041239539158 0.75000000000000 132.905 > 24 57 Cs 0.75000000000000 0.35797764200950 0.62500000000000 132.905 > 25 58 Cs 0.35797764200950 0.75000000000000 0.87500000000000 132.905 > 26 59 Cs 0.64202235799050 0.25000000000000 0.87500000000000 132.905 > 27 60 Cs 0.25000000000000 0.64202235799050 0.62500000000000 132.905 > 28 61 Cs 0.25000000000000 0.14202235799050 0.62500000000000 132.905 > 29 62 Cs 0.14202235799050 0.25000000000000 0.87500000000000 132.905 > 30 63 Cs 0.85797764200950 0.75000000000000 0.87500000000000 132.905 > 31 64 Cs 0.75000000000000 0.85797764200950 0.62500000000000 132.905 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4018444 0.0000000 0.0000000 0.0000000 9.4018444 0.0000000 0.0000000 0.0000000 10.1333873 -------------------------- Born effective charges -------------------------- 1 Sn -1.3358078 0.4030157 0.2876037 0.4301415 -1.1999488 -0.4310176 0.3822974 -0.4645168 -1.2715427 2 Sn -1.1999488 0.4301415 0.4310176 0.4030157 -1.3358078 -0.2876037 0.4645168 -0.3822974 -1.2715427 3 Sn -1.1999488 0.4301415 -0.4310176 0.4030157 -1.3358078 0.2876037 -0.4645168 0.3822974 -1.2715427 4 Sn -1.3358078 -0.4030157 0.2876037 -0.4301415 -1.1999488 0.4310176 0.3822974 0.4645168 -1.2715427 5 Sn -1.3358078 -0.4030157 -0.2876037 -0.4301415 -1.1999488 -0.4310176 -0.3822974 -0.4645168 -1.2715427 6 Sn -1.1999488 -0.4301415 -0.4310176 -0.4030157 -1.3358078 -0.2876037 -0.4645168 -0.3822974 -1.2715427 7 Sn -1.1999488 -0.4301415 0.4310176 -0.4030157 -1.3358078 0.2876037 0.4645168 0.3822974 -1.2715427 8 Sn -1.3358078 0.4030157 -0.2876037 0.4301415 -1.1999488 0.4310176 -0.3822974 0.4645168 -1.2715427 9 Sn -1.3358078 0.4030157 0.2876037 0.4301415 -1.1999488 -0.4310176 0.3822974 -0.4645168 -1.2715427 10 Sn -1.1999488 0.4301415 0.4310176 0.4030157 -1.3358078 -0.2876037 0.4645168 -0.3822974 -1.2715427 11 Sn -1.1999488 0.4301415 -0.4310176 0.4030157 -1.3358078 0.2876037 -0.4645168 0.3822974 -1.2715427 12 Sn -1.3358078 -0.4030157 0.2876037 -0.4301415 -1.1999488 0.4310176 0.3822974 0.4645168 -1.2715427 13 Sn -1.3358078 -0.4030157 -0.2876037 -0.4301415 -1.1999488 -0.4310176 -0.3822974 -0.4645168 -1.2715427 14 Sn -1.1999488 -0.4301415 -0.4310176 -0.4030157 -1.3358078 -0.2876037 -0.4645168 -0.3822974 -1.2715427 15 Sn -1.1999488 -0.4301415 0.4310176 -0.4030157 -1.3358078 0.2876037 0.4645168 0.3822974 -1.2715427 16 Sn -1.3358078 0.4030157 -0.2876037 0.4301415 -1.1999488 0.4310176 -0.3822974 0.4645168 -1.2715427 17 Cs 1.1573099 -0.3137781 -0.0991003 -0.3137781 1.1573099 0.0991003 0.0189418 -0.0189418 1.4644864 18 Cs 1.1573099 0.3137781 0.0991003 0.3137781 1.1573099 0.0991003 -0.0189418 -0.0189418 1.4644864 19 Cs 1.1573099 0.3137781 -0.0991003 0.3137781 1.1573099 -0.0991003 0.0189418 0.0189418 1.4644864 20 Cs 1.1573099 -0.3137781 0.0991003 -0.3137781 1.1573099 -0.0991003 -0.0189418 0.0189418 1.4644864 21 Cs 1.1573099 -0.3137781 -0.0991003 -0.3137781 1.1573099 0.0991003 0.0189418 -0.0189418 1.4644864 22 Cs 1.1573099 0.3137781 0.0991003 0.3137781 1.1573099 0.0991003 -0.0189418 -0.0189418 1.4644864 23 Cs 1.1573099 0.3137781 -0.0991003 0.3137781 1.1573099 -0.0991003 0.0189418 0.0189418 1.4644864 24 Cs 1.1573099 -0.3137781 0.0991003 -0.3137781 1.1573099 -0.0991003 -0.0189418 0.0189418 1.4644864 25 Cs 1.5410738 0.0000000 0.3031367 0.0000000 1.2158195 0.0000000 0.5100208 -0.0000000 1.0785989 26 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 -0.3031367 0.0000000 -0.5100208 1.0785989 27 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 0.3031367 0.0000000 0.5100208 1.0785989 28 Cs 1.5410738 0.0000000 -0.3031367 0.0000000 1.2158195 0.0000000 -0.5100208 -0.0000000 1.0785989 29 Cs 1.5410738 0.0000000 0.3031367 0.0000000 1.2158195 0.0000000 0.5100208 -0.0000000 1.0785989 30 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 -0.3031367 0.0000000 -0.5100208 1.0785989 31 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 0.3031367 0.0000000 0.5100208 1.0785989 32 Cs 1.5410738 0.0000000 -0.3031367 0.0000000 1.2158195 0.0000000 -0.5100208 -0.0000000 1.0785989 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 11472/11472 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 639 Number of blocks in projector: 639 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (639, 620), data: False |-- (87, 84), data: True |-- (132, 129), data: True |-- (164, 159), data: True |-- (256, 248), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.340 Solver_block: 200 / 240 - Time: 0.350 Solver_block: 240 / 240 - Time: 0.163 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.864 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 11472/11472 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 639 Number of blocks in projector: 639 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (639, 620), data: False |-- (87, 84), data: True |-- (132, 129), data: True |-- (164, 159), data: True |-- (256, 248), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:51:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:51:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.972755749999999 5.972755749999999 9.795470594999999 b 5.972755749999999 -5.972755749999999 9.795470594999999 c 5.972755749999999 5.972755749999999 -9.795470594999999 Atomic positions (fractional): 1 Sn 0.86536453790574 0.19690191187518 0.45557498133630 118.710 2 Sn 0.09021044343056 0.75867306946112 0.45557498133630 118.710 3 Sn 0.30309808812482 0.63463546209426 0.54442501866370 118.710 4 Sn 0.50867306946112 0.55309808812482 0.16846262603056 118.710 5 Sn 0.38463546209426 0.34021044343056 0.83153737396944 118.710 6 Sn 0.15978955656944 0.11536453790574 0.16846262603056 118.710 7 Sn 0.94690191187518 0.99132693053888 0.83153737396944 118.710 8 Sn 0.74132693053888 0.40978955656944 0.54442501866370 118.710 9 Sn 0.88463546209426 0.05309808812482 0.04442501866370 118.710 10 Sn 0.65978955656944 0.49132693053888 0.04442501866370 118.710 11 Sn 0.44690191187518 0.61536453790574 0.95557498133630 118.710 12 Sn 0.24132693053888 0.69690191187518 0.33153737396944 118.710 13 Sn 0.36536453790574 0.90978955656944 0.66846262603056 118.710 14 Sn 0.59021044343056 0.13463546209426 0.33153737396944 118.710 15 Sn 0.80309808812482 0.25867306946112 0.66846262603056 118.710 16 Sn 0.00867306946112 0.84021044343056 0.95557498133630 118.710 17 Cs 0.38041239539158 0.88041239539158 0.26082479078315 132.905 18 Cs 0.86958760460842 0.63041239539158 0.00000000000000 132.905 19 Cs 0.63041239539158 0.86958760460842 0.00000000000000 132.905 20 Cs 0.61958760460842 0.11958760460842 0.73917520921685 132.905 21 Cs 0.36958760460842 0.36958760460842 0.23917520921685 132.905 22 Cs 0.88041239539158 0.61958760460842 0.50000000000000 132.905 23 Cs 0.11958760460842 0.38041239539158 0.50000000000000 132.905 24 Cs 0.13041239539158 0.13041239539158 0.76082479078315 132.905 25 Cs 0.98297764200950 0.37500000000000 0.10797764200950 132.905 26 Cs 0.62500000000000 0.23297764200950 0.10797764200950 132.905 27 Cs 0.12500000000000 0.51702235799050 0.89202235799050 132.905 28 Cs 0.26702235799050 0.87500000000000 0.89202235799050 132.905 29 Cs 0.76702235799050 0.87500000000000 0.39202235799050 132.905 30 Cs 0.12500000000000 0.01702235799050 0.39202235799050 132.905 31 Cs 0.62500000000000 0.73297764200950 0.60797764200950 132.905 32 Cs 0.48297764200950 0.37500000000000 0.60797764200950 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.945511499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.945511499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.590941189999999 Atomic positions (fractional): 1 Sn 0.89355617765287 0.56201880368343 0.30334573422231 118.710 > 1 2 Sn 0.56201880368343 0.89355617765287 0.19665426577769 118.710 > 2 3 Sn 0.43798119631657 0.10644382234713 0.19665426577769 118.710 > 3 4 Sn 0.10644382234713 0.06201880368343 0.44665426577769 118.710 > 4 5 Sn 0.89355617765287 0.93798119631657 0.44665426577769 118.710 > 5 6 Sn 0.06201880368343 0.10644382234713 0.05334573422231 118.710 > 6 7 Sn 0.93798119631657 0.89355617765287 0.05334573422231 118.710 > 7 8 Sn 0.10644382234713 0.43798119631657 0.30334573422231 118.710 > 8 9 Sn 0.60644382234713 0.43798119631657 0.44665426577769 118.710 > 9 10 Sn 0.43798119631657 0.60644382234713 0.05334573422231 118.710 > 10 11 Sn 0.56201880368343 0.39355617765287 0.05334573422231 118.710 > 11 12 Sn 0.39355617765287 0.93798119631657 0.30334573422231 118.710 > 12 13 Sn 0.60644382234713 0.06201880368343 0.30334573422231 118.710 > 13 14 Sn 0.93798119631657 0.39355617765287 0.19665426577769 118.710 > 14 15 Sn 0.06201880368343 0.60644382234713 0.19665426577769 118.710 > 15 16 Sn 0.39355617765287 0.56201880368343 0.44665426577769 118.710 > 16 17 Sn 0.39355617765287 0.06201880368343 0.80334573422231 118.710 > 1 18 Sn 0.06201880368343 0.39355617765287 0.69665426577769 118.710 > 2 19 Sn 0.93798119631657 0.60644382234713 0.69665426577769 118.710 > 3 20 Sn 0.60644382234713 0.56201880368343 0.94665426577769 118.710 > 4 21 Sn 0.39355617765287 0.43798119631657 0.94665426577769 118.710 > 5 22 Sn 0.56201880368343 0.60644382234713 0.55334573422231 118.710 > 6 23 Sn 0.43798119631657 0.39355617765287 0.55334573422231 118.710 > 7 24 Sn 0.60644382234713 0.93798119631657 0.80334573422231 118.710 > 8 25 Sn 0.10644382234713 0.93798119631657 0.94665426577769 118.710 > 9 26 Sn 0.93798119631657 0.10644382234713 0.55334573422231 118.710 > 10 27 Sn 0.06201880368343 0.89355617765287 0.55334573422231 118.710 > 11 28 Sn 0.89355617765287 0.43798119631657 0.80334573422231 118.710 > 12 29 Sn 0.10644382234713 0.56201880368343 0.80334573422231 118.710 > 13 30 Sn 0.43798119631657 0.89355617765287 0.69665426577769 118.710 > 14 31 Sn 0.56201880368343 0.10644382234713 0.69665426577769 118.710 > 15 32 Sn 0.89355617765287 0.06201880368343 0.94665426577769 118.710 > 16 33 Cs 0.88041239539158 0.38041239539158 0.00000000000000 132.905 > 33 34 Cs 0.38041239539158 0.61958760460842 0.25000000000000 132.905 > 34 35 Cs 0.61958760460842 0.38041239539158 0.25000000000000 132.905 > 35 36 Cs 0.11958760460842 0.61958760460842 0.00000000000000 132.905 > 36 37 Cs 0.11958760460842 0.11958760460842 0.25000000000000 132.905 > 37 38 Cs 0.61958760460842 0.88041239539158 0.00000000000000 132.905 > 38 39 Cs 0.38041239539158 0.11958760460842 0.00000000000000 132.905 > 39 40 Cs 0.88041239539158 0.88041239539158 0.25000000000000 132.905 > 40 41 Cs 0.25000000000000 0.85797764200950 0.12500000000000 132.905 > 41 42 Cs 0.85797764200950 0.25000000000000 0.37500000000000 132.905 > 42 43 Cs 0.14202235799050 0.75000000000000 0.37500000000000 132.905 > 43 44 Cs 0.75000000000000 0.14202235799050 0.12500000000000 132.905 > 44 45 Cs 0.75000000000000 0.64202235799050 0.12500000000000 132.905 > 45 46 Cs 0.64202235799050 0.75000000000000 0.37500000000000 132.905 > 46 47 Cs 0.35797764200950 0.25000000000000 0.37500000000000 132.905 > 47 48 Cs 0.25000000000000 0.35797764200950 0.12500000000000 132.905 > 48 49 Cs 0.38041239539158 0.88041239539158 0.50000000000000 132.905 > 33 50 Cs 0.88041239539158 0.11958760460842 0.75000000000000 132.905 > 34 51 Cs 0.11958760460842 0.88041239539158 0.75000000000000 132.905 > 35 52 Cs 0.61958760460842 0.11958760460842 0.50000000000000 132.905 > 36 53 Cs 0.61958760460842 0.61958760460842 0.75000000000000 132.905 > 37 54 Cs 0.11958760460842 0.38041239539158 0.50000000000000 132.905 > 38 55 Cs 0.88041239539158 0.61958760460842 0.50000000000000 132.905 > 39 56 Cs 0.38041239539158 0.38041239539158 0.75000000000000 132.905 > 40 57 Cs 0.75000000000000 0.35797764200950 0.62500000000000 132.905 > 41 58 Cs 0.35797764200950 0.75000000000000 0.87500000000000 132.905 > 42 59 Cs 0.64202235799050 0.25000000000000 0.87500000000000 132.905 > 43 60 Cs 0.25000000000000 0.64202235799050 0.62500000000000 132.905 > 44 61 Cs 0.25000000000000 0.14202235799050 0.62500000000000 132.905 > 45 62 Cs 0.14202235799050 0.25000000000000 0.87500000000000 132.905 > 46 63 Cs 0.85797764200950 0.75000000000000 0.87500000000000 132.905 > 47 64 Cs 0.75000000000000 0.85797764200950 0.62500000000000 132.905 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4018444 0.0000000 0.0000000 0.0000000 9.4018444 0.0000000 0.0000000 0.0000000 10.1333873 -------------------------- Born effective charges -------------------------- 1 Sn -1.3358078 0.4030157 0.2876037 0.4301415 -1.1999488 -0.4310176 0.3822974 -0.4645168 -1.2715427 2 Sn -1.1999488 0.4301415 0.4310176 0.4030157 -1.3358078 -0.2876037 0.4645168 -0.3822974 -1.2715427 3 Sn -1.1999488 0.4301415 -0.4310176 0.4030157 -1.3358078 0.2876037 -0.4645168 0.3822974 -1.2715427 4 Sn -1.3358078 -0.4030157 0.2876037 -0.4301415 -1.1999488 0.4310176 0.3822974 0.4645168 -1.2715427 5 Sn -1.3358078 -0.4030157 -0.2876037 -0.4301415 -1.1999488 -0.4310176 -0.3822974 -0.4645168 -1.2715427 6 Sn -1.1999488 -0.4301415 -0.4310176 -0.4030157 -1.3358078 -0.2876037 -0.4645168 -0.3822974 -1.2715427 7 Sn -1.1999488 -0.4301415 0.4310176 -0.4030157 -1.3358078 0.2876037 0.4645168 0.3822974 -1.2715427 8 Sn -1.3358078 0.4030157 -0.2876037 0.4301415 -1.1999488 0.4310176 -0.3822974 0.4645168 -1.2715427 9 Sn -1.3358078 0.4030157 0.2876037 0.4301415 -1.1999488 -0.4310176 0.3822974 -0.4645168 -1.2715427 10 Sn -1.1999488 0.4301415 0.4310176 0.4030157 -1.3358078 -0.2876037 0.4645168 -0.3822974 -1.2715427 11 Sn -1.1999488 0.4301415 -0.4310176 0.4030157 -1.3358078 0.2876037 -0.4645168 0.3822974 -1.2715427 12 Sn -1.3358078 -0.4030157 0.2876037 -0.4301415 -1.1999488 0.4310176 0.3822974 0.4645168 -1.2715427 13 Sn -1.3358078 -0.4030157 -0.2876037 -0.4301415 -1.1999488 -0.4310176 -0.3822974 -0.4645168 -1.2715427 14 Sn -1.1999488 -0.4301415 -0.4310176 -0.4030157 -1.3358078 -0.2876037 -0.4645168 -0.3822974 -1.2715427 15 Sn -1.1999488 -0.4301415 0.4310176 -0.4030157 -1.3358078 0.2876037 0.4645168 0.3822974 -1.2715427 16 Sn -1.3358078 0.4030157 -0.2876037 0.4301415 -1.1999488 0.4310176 -0.3822974 0.4645168 -1.2715427 17 Cs 1.1573099 -0.3137781 -0.0991003 -0.3137781 1.1573099 0.0991003 0.0189418 -0.0189418 1.4644864 18 Cs 1.1573099 0.3137781 0.0991003 0.3137781 1.1573099 0.0991003 -0.0189418 -0.0189418 1.4644864 19 Cs 1.1573099 0.3137781 -0.0991003 0.3137781 1.1573099 -0.0991003 0.0189418 0.0189418 1.4644864 20 Cs 1.1573099 -0.3137781 0.0991003 -0.3137781 1.1573099 -0.0991003 -0.0189418 0.0189418 1.4644864 21 Cs 1.1573099 -0.3137781 -0.0991003 -0.3137781 1.1573099 0.0991003 0.0189418 -0.0189418 1.4644864 22 Cs 1.1573099 0.3137781 0.0991003 0.3137781 1.1573099 0.0991003 -0.0189418 -0.0189418 1.4644864 23 Cs 1.1573099 0.3137781 -0.0991003 0.3137781 1.1573099 -0.0991003 0.0189418 0.0189418 1.4644864 24 Cs 1.1573099 -0.3137781 0.0991003 -0.3137781 1.1573099 -0.0991003 -0.0189418 0.0189418 1.4644864 25 Cs 1.5410738 0.0000000 0.3031367 0.0000000 1.2158195 0.0000000 0.5100208 -0.0000000 1.0785989 26 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 -0.3031367 0.0000000 -0.5100208 1.0785989 27 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 0.3031367 0.0000000 0.5100208 1.0785989 28 Cs 1.5410738 0.0000000 -0.3031367 0.0000000 1.2158195 0.0000000 -0.5100208 -0.0000000 1.0785989 29 Cs 1.5410738 0.0000000 0.3031367 0.0000000 1.2158195 0.0000000 0.5100208 -0.0000000 1.0785989 30 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 -0.3031367 0.0000000 -0.5100208 1.0785989 31 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 0.3031367 0.0000000 0.5100208 1.0785989 32 Cs 1.5410738 0.0000000 -0.3031367 0.0000000 1.2158195 0.0000000 -0.5100208 -0.0000000 1.0785989 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 23:51:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:51:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.972755749999999 5.972755749999999 9.795470594999999 b 5.972755749999999 -5.972755749999999 9.795470594999999 c 5.972755749999999 5.972755749999999 -9.795470594999999 Atomic positions (fractional): 1 Sn 0.86536453790574 0.19690191187518 0.45557498133630 118.710 2 Sn 0.09021044343056 0.75867306946112 0.45557498133630 118.710 3 Sn 0.30309808812482 0.63463546209426 0.54442501866370 118.710 4 Sn 0.50867306946112 0.55309808812482 0.16846262603056 118.710 5 Sn 0.38463546209426 0.34021044343056 0.83153737396944 118.710 6 Sn 0.15978955656944 0.11536453790574 0.16846262603056 118.710 7 Sn 0.94690191187518 0.99132693053888 0.83153737396944 118.710 8 Sn 0.74132693053888 0.40978955656944 0.54442501866370 118.710 9 Sn 0.88463546209426 0.05309808812482 0.04442501866370 118.710 10 Sn 0.65978955656944 0.49132693053888 0.04442501866370 118.710 11 Sn 0.44690191187518 0.61536453790574 0.95557498133630 118.710 12 Sn 0.24132693053888 0.69690191187518 0.33153737396944 118.710 13 Sn 0.36536453790574 0.90978955656944 0.66846262603056 118.710 14 Sn 0.59021044343056 0.13463546209426 0.33153737396944 118.710 15 Sn 0.80309808812482 0.25867306946112 0.66846262603056 118.710 16 Sn 0.00867306946112 0.84021044343056 0.95557498133630 118.710 17 Cs 0.38041239539158 0.88041239539158 0.26082479078315 132.905 18 Cs 0.86958760460842 0.63041239539158 0.00000000000000 132.905 19 Cs 0.63041239539158 0.86958760460842 0.00000000000000 132.905 20 Cs 0.61958760460842 0.11958760460842 0.73917520921685 132.905 21 Cs 0.36958760460842 0.36958760460842 0.23917520921685 132.905 22 Cs 0.88041239539158 0.61958760460842 0.50000000000000 132.905 23 Cs 0.11958760460842 0.38041239539158 0.50000000000000 132.905 24 Cs 0.13041239539158 0.13041239539158 0.76082479078315 132.905 25 Cs 0.98297764200950 0.37500000000000 0.10797764200950 132.905 26 Cs 0.62500000000000 0.23297764200950 0.10797764200950 132.905 27 Cs 0.12500000000000 0.51702235799050 0.89202235799050 132.905 28 Cs 0.26702235799050 0.87500000000000 0.89202235799050 132.905 29 Cs 0.76702235799050 0.87500000000000 0.39202235799050 132.905 30 Cs 0.12500000000000 0.01702235799050 0.39202235799050 132.905 31 Cs 0.62500000000000 0.73297764200950 0.60797764200950 132.905 32 Cs 0.48297764200950 0.37500000000000 0.60797764200950 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.945511499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.945511499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.590941189999999 Atomic positions (fractional): 1 Sn 0.89355617765287 0.56201880368343 0.30334573422231 118.710 > 1 2 Sn 0.56201880368343 0.89355617765287 0.19665426577769 118.710 > 2 3 Sn 0.43798119631657 0.10644382234713 0.19665426577769 118.710 > 3 4 Sn 0.10644382234713 0.06201880368343 0.44665426577769 118.710 > 4 5 Sn 0.89355617765287 0.93798119631657 0.44665426577769 118.710 > 5 6 Sn 0.06201880368343 0.10644382234713 0.05334573422231 118.710 > 6 7 Sn 0.93798119631657 0.89355617765287 0.05334573422231 118.710 > 7 8 Sn 0.10644382234713 0.43798119631657 0.30334573422231 118.710 > 8 9 Sn 0.60644382234713 0.43798119631657 0.44665426577769 118.710 > 9 10 Sn 0.43798119631657 0.60644382234713 0.05334573422231 118.710 > 10 11 Sn 0.56201880368343 0.39355617765287 0.05334573422231 118.710 > 11 12 Sn 0.39355617765287 0.93798119631657 0.30334573422231 118.710 > 12 13 Sn 0.60644382234713 0.06201880368343 0.30334573422231 118.710 > 13 14 Sn 0.93798119631657 0.39355617765287 0.19665426577769 118.710 > 14 15 Sn 0.06201880368343 0.60644382234713 0.19665426577769 118.710 > 15 16 Sn 0.39355617765287 0.56201880368343 0.44665426577769 118.710 > 16 17 Sn 0.39355617765287 0.06201880368343 0.80334573422231 118.710 > 1 18 Sn 0.06201880368343 0.39355617765287 0.69665426577769 118.710 > 2 19 Sn 0.93798119631657 0.60644382234713 0.69665426577769 118.710 > 3 20 Sn 0.60644382234713 0.56201880368343 0.94665426577769 118.710 > 4 21 Sn 0.39355617765287 0.43798119631657 0.94665426577769 118.710 > 5 22 Sn 0.56201880368343 0.60644382234713 0.55334573422231 118.710 > 6 23 Sn 0.43798119631657 0.39355617765287 0.55334573422231 118.710 > 7 24 Sn 0.60644382234713 0.93798119631657 0.80334573422231 118.710 > 8 25 Sn 0.10644382234713 0.93798119631657 0.94665426577769 118.710 > 9 26 Sn 0.93798119631657 0.10644382234713 0.55334573422231 118.710 > 10 27 Sn 0.06201880368343 0.89355617765287 0.55334573422231 118.710 > 11 28 Sn 0.89355617765287 0.43798119631657 0.80334573422231 118.710 > 12 29 Sn 0.10644382234713 0.56201880368343 0.80334573422231 118.710 > 13 30 Sn 0.43798119631657 0.89355617765287 0.69665426577769 118.710 > 14 31 Sn 0.56201880368343 0.10644382234713 0.69665426577769 118.710 > 15 32 Sn 0.89355617765287 0.06201880368343 0.94665426577769 118.710 > 16 33 Cs 0.88041239539158 0.38041239539158 0.00000000000000 132.905 > 33 34 Cs 0.38041239539158 0.61958760460842 0.25000000000000 132.905 > 34 35 Cs 0.61958760460842 0.38041239539158 0.25000000000000 132.905 > 35 36 Cs 0.11958760460842 0.61958760460842 0.00000000000000 132.905 > 36 37 Cs 0.11958760460842 0.11958760460842 0.25000000000000 132.905 > 37 38 Cs 0.61958760460842 0.88041239539158 0.00000000000000 132.905 > 38 39 Cs 0.38041239539158 0.11958760460842 0.00000000000000 132.905 > 39 40 Cs 0.88041239539158 0.88041239539158 0.25000000000000 132.905 > 40 41 Cs 0.25000000000000 0.85797764200950 0.12500000000000 132.905 > 41 42 Cs 0.85797764200950 0.25000000000000 0.37500000000000 132.905 > 42 43 Cs 0.14202235799050 0.75000000000000 0.37500000000000 132.905 > 43 44 Cs 0.75000000000000 0.14202235799050 0.12500000000000 132.905 > 44 45 Cs 0.75000000000000 0.64202235799050 0.12500000000000 132.905 > 45 46 Cs 0.64202235799050 0.75000000000000 0.37500000000000 132.905 > 46 47 Cs 0.35797764200950 0.25000000000000 0.37500000000000 132.905 > 47 48 Cs 0.25000000000000 0.35797764200950 0.12500000000000 132.905 > 48 49 Cs 0.38041239539158 0.88041239539158 0.50000000000000 132.905 > 33 50 Cs 0.88041239539158 0.11958760460842 0.75000000000000 132.905 > 34 51 Cs 0.11958760460842 0.88041239539158 0.75000000000000 132.905 > 35 52 Cs 0.61958760460842 0.11958760460842 0.50000000000000 132.905 > 36 53 Cs 0.61958760460842 0.61958760460842 0.75000000000000 132.905 > 37 54 Cs 0.11958760460842 0.38041239539158 0.50000000000000 132.905 > 38 55 Cs 0.88041239539158 0.61958760460842 0.50000000000000 132.905 > 39 56 Cs 0.38041239539158 0.38041239539158 0.75000000000000 132.905 > 40 57 Cs 0.75000000000000 0.35797764200950 0.62500000000000 132.905 > 41 58 Cs 0.35797764200950 0.75000000000000 0.87500000000000 132.905 > 42 59 Cs 0.64202235799050 0.25000000000000 0.87500000000000 132.905 > 43 60 Cs 0.25000000000000 0.64202235799050 0.62500000000000 132.905 > 44 61 Cs 0.25000000000000 0.14202235799050 0.62500000000000 132.905 > 45 62 Cs 0.14202235799050 0.25000000000000 0.87500000000000 132.905 > 46 63 Cs 0.85797764200950 0.75000000000000 0.87500000000000 132.905 > 47 64 Cs 0.75000000000000 0.85797764200950 0.62500000000000 132.905 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4018444 0.0000000 0.0000000 0.0000000 9.4018444 0.0000000 0.0000000 0.0000000 10.1333873 -------------------------- Born effective charges -------------------------- 1 Sn -1.3358078 0.4030157 0.2876037 0.4301415 -1.1999488 -0.4310176 0.3822974 -0.4645168 -1.2715427 2 Sn -1.1999488 0.4301415 0.4310176 0.4030157 -1.3358078 -0.2876037 0.4645168 -0.3822974 -1.2715427 3 Sn -1.1999488 0.4301415 -0.4310176 0.4030157 -1.3358078 0.2876037 -0.4645168 0.3822974 -1.2715427 4 Sn -1.3358078 -0.4030157 0.2876037 -0.4301415 -1.1999488 0.4310176 0.3822974 0.4645168 -1.2715427 5 Sn -1.3358078 -0.4030157 -0.2876037 -0.4301415 -1.1999488 -0.4310176 -0.3822974 -0.4645168 -1.2715427 6 Sn -1.1999488 -0.4301415 -0.4310176 -0.4030157 -1.3358078 -0.2876037 -0.4645168 -0.3822974 -1.2715427 7 Sn -1.1999488 -0.4301415 0.4310176 -0.4030157 -1.3358078 0.2876037 0.4645168 0.3822974 -1.2715427 8 Sn -1.3358078 0.4030157 -0.2876037 0.4301415 -1.1999488 0.4310176 -0.3822974 0.4645168 -1.2715427 9 Sn -1.3358078 0.4030157 0.2876037 0.4301415 -1.1999488 -0.4310176 0.3822974 -0.4645168 -1.2715427 10 Sn -1.1999488 0.4301415 0.4310176 0.4030157 -1.3358078 -0.2876037 0.4645168 -0.3822974 -1.2715427 11 Sn -1.1999488 0.4301415 -0.4310176 0.4030157 -1.3358078 0.2876037 -0.4645168 0.3822974 -1.2715427 12 Sn -1.3358078 -0.4030157 0.2876037 -0.4301415 -1.1999488 0.4310176 0.3822974 0.4645168 -1.2715427 13 Sn -1.3358078 -0.4030157 -0.2876037 -0.4301415 -1.1999488 -0.4310176 -0.3822974 -0.4645168 -1.2715427 14 Sn -1.1999488 -0.4301415 -0.4310176 -0.4030157 -1.3358078 -0.2876037 -0.4645168 -0.3822974 -1.2715427 15 Sn -1.1999488 -0.4301415 0.4310176 -0.4030157 -1.3358078 0.2876037 0.4645168 0.3822974 -1.2715427 16 Sn -1.3358078 0.4030157 -0.2876037 0.4301415 -1.1999488 0.4310176 -0.3822974 0.4645168 -1.2715427 17 Cs 1.1573099 -0.3137781 -0.0991003 -0.3137781 1.1573099 0.0991003 0.0189418 -0.0189418 1.4644864 18 Cs 1.1573099 0.3137781 0.0991003 0.3137781 1.1573099 0.0991003 -0.0189418 -0.0189418 1.4644864 19 Cs 1.1573099 0.3137781 -0.0991003 0.3137781 1.1573099 -0.0991003 0.0189418 0.0189418 1.4644864 20 Cs 1.1573099 -0.3137781 0.0991003 -0.3137781 1.1573099 -0.0991003 -0.0189418 0.0189418 1.4644864 21 Cs 1.1573099 -0.3137781 -0.0991003 -0.3137781 1.1573099 0.0991003 0.0189418 -0.0189418 1.4644864 22 Cs 1.1573099 0.3137781 0.0991003 0.3137781 1.1573099 0.0991003 -0.0189418 -0.0189418 1.4644864 23 Cs 1.1573099 0.3137781 -0.0991003 0.3137781 1.1573099 -0.0991003 0.0189418 0.0189418 1.4644864 24 Cs 1.1573099 -0.3137781 0.0991003 -0.3137781 1.1573099 -0.0991003 -0.0189418 0.0189418 1.4644864 25 Cs 1.5410738 0.0000000 0.3031367 0.0000000 1.2158195 0.0000000 0.5100208 -0.0000000 1.0785989 26 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 -0.3031367 0.0000000 -0.5100208 1.0785989 27 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 0.3031367 0.0000000 0.5100208 1.0785989 28 Cs 1.5410738 0.0000000 -0.3031367 0.0000000 1.2158195 0.0000000 -0.5100208 -0.0000000 1.0785989 29 Cs 1.5410738 0.0000000 0.3031367 0.0000000 1.2158195 0.0000000 0.5100208 -0.0000000 1.0785989 30 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 -0.3031367 0.0000000 -0.5100208 1.0785989 31 Cs 1.2158195 0.0000000 0.0000000 0.0000000 1.5410738 0.3031367 0.0000000 0.5100208 1.0785989 32 Cs 1.5410738 0.0000000 -0.3031367 0.0000000 1.2158195 0.0000000 -0.5100208 -0.0000000 1.0785989 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 24 ] Grid generation matrix: [ 0 4 4 ] [ 4 0 4 ] [ 3 3 0 ] 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: 0.37, Number of G-points: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.817 ( 0.000 0.000 -0.000) 0.000 0.817 ( -0.000 0.000 0.000) 0.000 0.895 ( 0.000 -0.000 0.000) 0.000 0.895 ( -0.000 0.000 0.000) 0.000 0.958 ( -0.000 0.000 0.000) 0.000 0.958 ( 0.000 -0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.011 ( 0.000 -0.000 0.000) 0.000 1.011 ( 0.000 -0.000 0.000) 0.000 1.011 ( 0.000 -0.000 -0.000) 0.000 1.040 ( 0.000 -0.000 -0.000) 0.000 1.063 ( 0.000 -0.000 -0.000) 0.000 1.063 ( -0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 -0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.169 ( -0.000 0.000 0.000) 0.000 1.178 ( 0.000 -0.000 0.000) 0.000 1.197 ( 0.000 0.000 -0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.254 ( -0.000 0.000 -0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 -0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.291 ( -0.000 0.000 -0.000) 0.000 1.373 ( -0.000 0.000 -0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 -0.000) 0.000 1.431 ( 0.000 -0.000 0.000) 0.000 1.431 ( -0.000 0.000 -0.000) 0.000 1.431 ( 0.000 -0.000 0.000) 0.000 1.507 ( 0.000 0.000 -0.000) 0.000 1.529 ( -0.000 -0.000 0.000) 0.000 1.529 ( 0.000 0.000 -0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.586 ( -0.000 0.000 -0.000) 0.000 1.600 ( 0.000 0.000 -0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 -0.000 -0.000) 0.000 1.661 ( 0.000 -0.000 0.000) 0.000 1.661 ( 0.000 -0.000 -0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 -0.000 0.000) 0.000 1.709 ( 0.000 -0.000 -0.000) 0.000 1.709 ( -0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 -0.000) 0.000 1.741 ( -0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( -0.000 0.000 0.000) 0.000 1.815 ( 0.000 -0.000 -0.000) 0.000 1.865 ( -0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.882 ( -0.000 0.000 -0.000) 0.000 1.882 ( 0.000 0.000 -0.000) 0.000 1.958 ( 0.000 -0.000 -0.000) 0.000 1.966 ( 0.000 -0.000 -0.000) 0.000 1.974 ( 0.000 -0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 1.994 ( -0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 -0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 -0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 -0.000) 0.000 3.168 ( 0.000 0.000 -0.000) 0.000 3.168 ( -0.000 0.000 -0.000) 0.000 3.257 ( 0.000 0.000 -0.000) 0.000 3.272 ( 0.000 -0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 -0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 -0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.067 ( -0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 -0.000) 0.000 4.106 ( -0.000 0.000 -0.000) 0.000 4.107 ( -0.000 -0.000 -0.000) 0.000 4.108 ( -0.000 0.000 0.000) 0.000 4.114 ( -0.000 0.000 0.000) 0.000 5.638 ( -0.000 0.000 0.000) 0.000 5.655 ( 0.000 -0.000 0.000) 0.000 5.671 ( 0.000 0.000 0.000) 0.000 5.673 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 8.247 8.247 0.000) 11.664 0.367 ( 8.205 8.205 0.000) 11.604 0.662 ( 14.732 14.732 0.000) 20.834 0.790 ( -2.023 -2.023 0.000) 2.861 0.837 ( -2.988 -2.988 0.000) 4.225 0.854 ( 1.307 1.307 0.000) 1.849 0.869 ( -4.305 -4.305 0.000) 6.088 0.884 ( -4.828 -4.828 0.000) 6.828 0.898 ( 0.010 0.010 0.000) 0.014 0.948 ( -0.908 -0.908 0.000) 1.285 0.953 ( -0.596 -0.596 0.000) 0.842 0.975 ( 0.312 0.312 0.000) 0.441 0.976 ( -1.417 -1.417 0.000) 2.004 0.986 ( -1.146 -1.146 0.000) 1.620 1.007 ( -0.503 -0.503 0.000) 0.711 1.010 ( -2.377 -2.377 0.000) 3.362 1.026 ( -0.843 -0.843 0.000) 1.193 1.035 ( -2.177 -2.177 0.000) 3.079 1.069 ( -2.111 -2.111 0.000) 2.985 1.086 ( 0.652 0.652 0.000) 0.922 1.171 ( 0.479 0.479 0.000) 0.677 1.176 ( 0.658 0.658 0.000) 0.931 1.185 ( -2.326 -2.326 0.000) 3.290 1.201 ( 3.912 3.912 0.000) 5.532 1.216 ( 0.950 0.950 0.000) 1.343 1.250 ( 2.931 2.931 0.000) 4.145 1.263 ( 1.903 1.903 0.000) 2.691 1.270 ( 1.122 1.122 0.000) 1.587 1.286 ( 2.198 2.198 0.000) 3.108 1.332 ( 0.848 0.848 0.000) 1.199 1.341 ( 1.574 1.574 0.000) 2.226 1.345 ( -1.289 -1.289 0.000) 1.823 1.367 ( 1.731 1.731 0.000) 2.448 1.392 ( 0.310 0.310 0.000) 0.438 1.404 ( -0.249 -0.249 0.000) 0.353 1.415 ( 0.216 0.216 0.000) 0.306 1.439 ( -0.056 -0.056 0.000) 0.080 1.444 ( -0.452 -0.452 0.000) 0.639 1.459 ( -1.900 -1.900 0.000) 2.687 1.471 ( -0.957 -0.957 0.000) 1.353 1.477 ( -2.831 -2.831 0.000) 4.004 1.482 ( -0.471 -0.471 0.000) 0.666 1.504 ( 1.875 1.875 0.000) 2.652 1.532 ( -0.538 -0.538 0.000) 0.761 1.549 ( -1.508 -1.508 0.000) 2.133 1.553 ( -1.333 -1.333 0.000) 1.885 1.592 ( 0.088 0.088 0.000) 0.124 1.609 ( -2.333 -2.333 0.000) 3.299 1.616 ( -0.032 -0.032 0.000) 0.045 1.632 ( -0.823 -0.823 0.000) 1.164 1.644 ( 0.788 0.788 0.000) 1.114 1.678 ( -1.051 -1.051 0.000) 1.486 1.685 ( -0.934 -0.934 0.000) 1.321 1.692 ( -2.650 -2.650 0.000) 3.748 1.723 ( 0.149 0.149 0.000) 0.210 1.725 ( -1.094 -1.094 0.000) 1.547 1.776 ( -2.489 -2.489 0.000) 3.520 1.787 ( 1.392 1.392 0.000) 1.969 1.846 ( 2.613 2.613 0.000) 3.696 1.847 ( 0.532 0.532 0.000) 0.753 1.871 ( -0.001 -0.001 0.000) 0.001 1.871 ( -0.499 -0.499 0.000) 0.706 1.878 ( -1.855 -1.855 0.000) 2.623 1.926 ( 0.927 0.927 0.000) 1.311 1.960 ( 1.273 1.273 0.000) 1.801 1.968 ( 1.640 1.640 0.000) 2.319 1.992 ( 1.747 1.747 0.000) 2.470 2.008 ( 1.083 1.083 0.000) 1.531 2.028 ( 0.890 0.890 0.000) 1.258 2.035 ( 0.785 0.785 0.000) 1.110 2.042 ( 1.077 1.077 0.000) 1.523 2.185 ( -2.880 -2.880 0.000) 4.073 3.142 ( 0.159 0.159 0.000) 0.225 3.155 ( 0.226 0.226 0.000) 0.319 3.163 ( -0.225 -0.225 0.000) 0.318 3.168 ( -0.025 -0.025 0.000) 0.035 3.265 ( 0.351 0.351 0.000) 0.497 3.274 ( 0.116 0.116 0.000) 0.164 3.288 ( -0.162 -0.162 0.000) 0.229 3.303 ( -0.366 -0.366 0.000) 0.518 4.018 ( 0.169 0.169 0.000) 0.239 4.020 ( 0.231 0.231 0.000) 0.327 4.021 ( 0.063 0.063 0.000) 0.089 4.028 ( 0.052 0.052 0.000) 0.074 4.031 ( 0.174 0.174 0.000) 0.247 4.034 ( -0.094 -0.094 0.000) 0.132 4.056 ( -0.439 -0.439 0.000) 0.621 4.059 ( -0.350 -0.350 0.000) 0.495 4.107 ( 0.027 0.027 0.000) 0.039 4.108 ( 0.000 0.000 0.000) 0.001 4.113 ( 0.187 0.187 0.000) 0.265 4.116 ( 0.070 0.070 0.000) 0.099 5.645 ( 0.296 0.296 0.000) 0.418 5.655 ( 0.026 0.026 0.000) 0.037 5.667 ( -0.191 -0.191 0.000) 0.270 5.669 ( -0.162 -0.162 0.000) 0.230 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -0.937 -0.937 0.000) 1.326 0.652 ( 0.937 0.937 0.000) 1.326 0.671 ( -1.480 -1.480 0.000) 2.094 0.671 ( 1.480 1.480 0.000) 2.094 0.718 ( -0.222 -0.222 0.000) 0.314 0.718 ( 0.222 0.222 0.000) 0.314 0.913 ( -0.120 -0.120 0.000) 0.170 0.913 ( 0.120 0.120 0.000) 0.170 0.927 ( -0.765 -0.765 0.000) 1.082 0.927 ( 0.765 0.765 0.000) 1.082 0.936 ( -0.224 -0.224 0.000) 0.317 0.936 ( 0.224 0.224 0.000) 0.317 0.963 ( -0.151 -0.151 0.000) 0.213 0.963 ( 0.151 0.151 0.000) 0.213 0.989 ( -0.071 -0.071 0.000) 0.101 0.989 ( 0.071 0.071 0.000) 0.101 1.019 ( -0.029 -0.029 0.000) 0.041 1.019 ( 0.029 0.029 0.000) 0.041 1.130 ( -0.696 -0.696 0.000) 0.984 1.130 ( 0.696 0.696 0.000) 0.984 1.175 ( -4.994 -4.994 0.000) 7.062 1.175 ( 4.994 4.994 0.000) 7.062 1.195 ( -0.772 -0.772 0.000) 1.092 1.195 ( 0.772 0.772 0.000) 1.092 1.258 ( -1.396 -1.396 0.000) 1.975 1.258 ( 1.396 1.396 0.000) 1.975 1.310 ( -0.395 -0.395 0.000) 0.559 1.310 ( 0.395 0.395 0.000) 0.559 1.348 ( -1.158 -1.158 0.000) 1.638 1.348 ( 1.158 1.158 0.000) 1.638 1.355 ( -0.671 -0.671 0.000) 0.949 1.355 ( 0.671 0.671 0.000) 0.949 1.359 ( -2.038 -2.038 0.000) 2.883 1.359 ( 2.038 2.038 0.000) 2.883 1.400 ( -0.074 -0.074 0.000) 0.104 1.400 ( 0.074 0.074 0.000) 0.104 1.406 ( -1.143 -1.143 0.000) 1.617 1.406 ( 1.143 1.143 0.000) 1.617 1.430 ( -0.522 -0.522 0.000) 0.739 1.430 ( 0.522 0.522 0.000) 0.739 1.499 ( -0.336 -0.336 0.000) 0.475 1.499 ( 0.336 0.336 0.000) 0.475 1.518 ( -0.423 -0.423 0.000) 0.599 1.518 ( 0.423 0.423 0.000) 0.599 1.546 ( -1.296 -1.296 0.000) 1.832 1.546 ( 1.296 1.296 0.000) 1.832 1.569 ( -2.630 -2.630 0.000) 3.719 1.569 ( 2.630 2.630 0.000) 3.719 1.604 ( -1.834 -1.834 0.000) 2.593 1.604 ( 1.834 1.834 0.000) 2.593 1.631 ( -0.884 -0.884 0.000) 1.250 1.631 ( 0.884 0.884 0.000) 1.250 1.669 ( -1.379 -1.379 0.000) 1.950 1.669 ( 1.379 1.379 0.000) 1.950 1.710 ( -2.124 -2.124 0.000) 3.004 1.710 ( 2.124 2.124 0.000) 3.004 1.761 ( -1.665 -1.665 0.000) 2.354 1.761 ( 1.665 1.665 0.000) 2.354 1.847 ( -0.261 -0.261 0.000) 0.370 1.847 ( 0.261 0.261 0.000) 0.370 1.850 ( -1.214 -1.214 0.000) 1.716 1.850 ( 1.214 1.214 0.000) 1.716 1.925 ( -0.949 -0.949 0.000) 1.343 1.925 ( 0.949 0.949 0.000) 1.343 2.026 ( -0.095 -0.095 0.000) 0.135 2.026 ( 0.095 0.095 0.000) 0.135 2.039 ( -0.170 -0.170 0.000) 0.240 2.039 ( 0.170 0.170 0.000) 0.240 2.054 ( -0.587 -0.587 0.000) 0.831 2.054 ( 0.587 0.587 0.000) 0.831 2.064 ( -1.956 -1.956 0.000) 2.766 2.064 ( 1.956 1.956 0.000) 2.766 3.151 ( -0.270 -0.270 0.000) 0.382 3.151 ( 0.270 0.270 0.000) 0.382 3.164 ( -0.166 -0.166 0.000) 0.234 3.164 ( 0.166 0.166 0.000) 0.234 3.281 ( -0.182 -0.182 0.000) 0.257 3.281 ( 0.182 0.182 0.000) 0.257 3.284 ( -0.507 -0.507 0.000) 0.717 3.284 ( 0.507 0.507 0.000) 0.717 4.022 ( -0.034 -0.034 0.000) 0.049 4.022 ( 0.034 0.034 0.000) 0.049 4.028 ( -0.175 -0.175 0.000) 0.247 4.028 ( 0.175 0.175 0.000) 0.247 4.037 ( -0.395 -0.395 0.000) 0.558 4.037 ( 0.395 0.395 0.000) 0.558 4.044 ( -0.387 -0.387 0.000) 0.547 4.044 ( 0.387 0.387 0.000) 0.547 4.108 ( -0.023 -0.023 0.000) 0.033 4.108 ( 0.023 0.023 0.000) 0.033 4.117 ( -0.013 -0.013 0.000) 0.018 4.117 ( 0.013 0.013 0.000) 0.018 5.659 ( -0.154 -0.154 0.000) 0.218 5.659 ( 0.154 0.154 0.000) 0.218 5.659 ( -0.319 -0.319 0.000) 0.451 5.659 ( 0.319 0.319 0.000) 0.451 ======================= Grid point 5 (4/18) ======================= q-point: (-0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( -0.000 -11.287 -6.535) 13.043 0.395 ( -0.000 -9.633 -9.854) 13.780 0.545 ( -0.000 -15.128 -11.604) 19.066 0.775 ( -0.000 -0.900 4.159) 4.256 0.778 ( -0.000 -0.716 3.294) 3.371 0.860 ( 0.000 5.546 2.404) 6.045 0.873 ( 0.000 5.107 3.808) 6.370 0.900 ( 0.000 2.714 0.224) 2.724 0.922 ( -0.000 -0.132 3.858) 3.860 0.952 ( -0.000 0.065 4.321) 4.321 0.953 ( -0.000 0.961 1.549) 1.823 0.964 ( 0.000 1.927 2.196) 2.922 0.971 ( 0.000 2.578 -0.626) 2.653 0.988 ( 0.000 1.529 -2.481) 2.914 1.025 ( 0.000 -0.060 -1.399) 1.401 1.047 ( -0.000 0.508 0.967) 1.092 1.049 ( 0.000 0.426 -4.255) 4.276 1.093 ( -0.000 -0.611 -0.122) 0.623 1.111 ( -0.000 -0.480 1.480) 1.556 1.113 ( 0.000 0.592 0.405) 0.717 1.138 ( 0.000 -0.141 -1.445) 1.452 1.147 ( -0.000 0.152 0.664) 0.681 1.180 ( 0.000 -1.046 -2.803) 2.992 1.189 ( -0.000 -0.360 3.448) 3.467 1.203 ( 0.000 0.393 -0.638) 0.750 1.246 ( -0.000 -2.606 -2.856) 3.866 1.247 ( 0.000 0.476 0.527) 0.710 1.268 ( 0.000 -0.858 -1.310) 1.566 1.279 ( -0.000 -2.948 -1.678) 3.392 1.294 ( 0.000 1.917 -3.548) 4.033 1.327 ( -0.000 -1.139 -0.412) 1.211 1.340 ( -0.000 -2.525 -0.541) 2.583 1.367 ( -0.000 0.143 2.336) 2.341 1.381 ( 0.000 0.441 0.414) 0.605 1.391 ( 0.000 0.347 0.245) 0.425 1.403 ( -0.000 -0.253 0.474) 0.537 1.427 ( -0.000 -0.970 0.660) 1.173 1.437 ( -0.000 1.025 3.536) 3.682 1.438 ( 0.000 0.347 0.305) 0.462 1.452 ( -0.000 -0.285 2.889) 2.903 1.470 ( 0.000 2.197 1.829) 2.859 1.508 ( -0.000 -1.157 2.416) 2.679 1.510 ( 0.000 3.444 -1.900) 3.933 1.540 ( 0.000 1.774 -0.717) 1.914 1.565 ( 0.000 1.335 1.213) 1.804 1.581 ( 0.000 0.883 -1.127) 1.432 1.588 ( 0.000 0.840 0.287) 0.887 1.621 ( -0.000 -0.639 0.595) 0.873 1.629 ( 0.000 0.873 -0.345) 0.938 1.652 ( 0.000 1.366 1.044) 1.719 1.654 ( 0.000 1.750 0.428) 1.801 1.676 ( 0.000 1.332 -1.133) 1.748 1.683 ( -0.000 -0.389 2.565) 2.594 1.692 ( 0.000 0.591 0.137) 0.607 1.741 ( -0.000 -0.730 1.748) 1.894 1.749 ( 0.000 1.644 0.092) 1.647 1.752 ( -0.000 -0.787 0.370) 0.869 1.802 ( 0.000 -1.703 -2.908) 3.370 1.816 ( -0.000 -3.604 1.748) 4.006 1.825 ( 0.000 0.830 -1.711) 1.901 1.842 ( -0.000 -1.462 2.715) 3.084 1.888 ( 0.000 0.969 -1.868) 2.104 1.923 ( 0.000 0.979 0.753) 1.235 1.931 ( 0.000 1.417 -1.785) 2.279 1.950 ( 0.000 -0.960 -2.840) 2.998 1.966 ( 0.000 0.337 -1.719) 1.752 1.985 ( 0.000 0.979 -1.896) 2.134 2.018 ( -0.000 -1.011 -0.277) 1.048 2.021 ( -0.000 -1.429 -1.408) 2.006 2.037 ( -0.000 -1.602 -0.699) 1.748 2.048 ( -0.000 -2.036 -1.117) 2.322 2.186 ( -0.000 0.965 3.616) 3.743 3.146 ( 0.000 -0.072 -0.616) 0.620 3.151 ( -0.000 -0.216 0.176) 0.279 3.166 ( -0.000 0.083 0.284) 0.296 3.167 ( 0.000 0.228 -0.247) 0.336 3.263 ( -0.000 -0.279 -0.290) 0.402 3.274 ( 0.000 -0.058 -0.132) 0.144 3.290 ( 0.000 0.091 0.044) 0.101 3.303 ( 0.000 0.320 0.409) 0.519 4.011 ( -0.000 -0.298 0.377) 0.480 4.013 ( -0.000 -0.136 0.173) 0.220 4.024 ( -0.000 -0.057 -0.069) 0.090 4.026 ( -0.000 -0.219 0.349) 0.411 4.032 ( 0.000 -0.082 -0.520) 0.526 4.038 ( -0.000 -0.412 -0.238) 0.476 4.059 ( 0.000 0.573 0.134) 0.589 4.062 ( 0.000 0.308 0.220) 0.378 4.107 ( -0.000 -0.090 0.079) 0.120 4.110 ( 0.000 -0.004 -0.137) 0.137 4.112 ( 0.000 0.280 -0.334) 0.436 4.113 ( -0.000 -0.075 0.177) 0.192 5.643 ( -0.000 -0.297 -0.178) 0.347 5.655 ( 0.000 0.034 -0.047) 0.059 5.668 ( 0.000 0.175 0.130) 0.218 5.669 ( -0.000 0.098 0.266) 0.283 ======================= Grid point 7 (5/18) ======================= q-point: (-0.29 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 9.997 1.728 -3.023) 10.586 0.628 ( 7.224 3.853 -8.121) 11.531 0.664 ( -8.332 -0.091 3.604) 9.079 0.752 ( -3.435 -2.004 -1.651) 4.306 0.767 ( -4.569 2.577 6.446) 8.311 0.786 ( 0.449 -2.948 1.980) 3.579 0.831 ( -2.462 -3.284 -2.468) 4.789 0.866 ( -1.068 -1.063 0.760) 1.688 0.900 ( -0.199 0.554 -0.526) 0.789 0.917 ( -0.838 -0.193 0.302) 0.911 0.935 ( -1.928 1.418 -0.069) 2.394 0.952 ( -0.091 -0.117 0.496) 0.517 0.957 ( 2.417 2.286 -2.058) 3.912 0.996 ( 0.936 0.816 2.205) 2.531 1.020 ( 3.783 0.814 -2.737) 4.740 1.034 ( 1.052 -1.592 -1.477) 2.413 1.038 ( -0.239 -1.796 0.987) 2.064 1.057 ( 4.390 0.372 -3.599) 5.689 1.076 ( 1.315 -1.640 -2.010) 2.908 1.100 ( -4.524 2.067 2.063) 5.385 1.139 ( -0.103 0.563 5.004) 5.037 1.150 ( -0.827 0.208 4.359) 4.442 1.177 ( 0.242 0.001 -2.582) 2.594 1.203 ( 0.268 -0.265 -1.933) 1.970 1.222 ( -1.843 1.224 0.851) 2.370 1.247 ( 0.553 1.042 3.213) 3.422 1.280 ( 0.115 1.315 -0.632) 1.463 1.319 ( -0.636 -0.092 1.735) 1.850 1.325 ( 1.225 1.780 -1.250) 2.496 1.333 ( 2.245 1.041 -1.043) 2.685 1.348 ( -0.776 0.632 0.714) 1.230 1.362 ( 0.825 0.483 -2.073) 2.283 1.369 ( -0.373 0.456 1.281) 1.410 1.385 ( -1.214 -0.768 -0.151) 1.444 1.389 ( -0.818 -0.454 0.268) 0.973 1.406 ( 0.000 0.081 -0.813) 0.817 1.413 ( -0.320 -0.685 0.390) 0.850 1.418 ( -0.466 0.223 0.218) 0.561 1.425 ( -0.376 0.226 0.131) 0.457 1.439 ( 0.258 -0.883 1.386) 1.664 1.473 ( -0.381 1.672 0.511) 1.790 1.474 ( 0.032 1.430 0.766) 1.622 1.505 ( -2.261 -0.773 -1.549) 2.847 1.526 ( 0.057 -1.630 -0.161) 1.639 1.540 ( 2.031 -0.234 -0.300) 2.066 1.554 ( -2.024 -0.187 0.766) 2.172 1.579 ( 0.014 -0.977 -0.888) 1.320 1.583 ( 0.202 0.015 -0.107) 0.230 1.612 ( 0.098 -0.490 -0.667) 0.834 1.616 ( -0.581 -1.148 -0.242) 1.309 1.652 ( -0.703 -2.497 -0.233) 2.605 1.659 ( 0.801 -1.240 0.480) 1.552 1.662 ( -0.151 0.281 -0.288) 0.430 1.680 ( -0.279 0.290 1.119) 1.189 1.705 ( 0.502 -1.572 -0.698) 1.792 1.715 ( -0.786 0.060 0.149) 0.803 1.769 ( -1.155 0.331 -2.988) 3.221 1.803 ( -0.307 -1.135 1.360) 1.798 1.804 ( 0.015 1.216 -0.796) 1.454 1.834 ( 0.117 -1.353 2.153) 2.545 1.880 ( 0.506 -0.497 -0.268) 0.758 1.891 ( 0.902 0.572 1.313) 1.692 1.919 ( 1.067 -0.524 -1.411) 1.845 1.938 ( 1.014 0.728 0.631) 1.398 1.998 ( 1.681 2.164 -0.404) 2.770 2.005 ( 0.384 1.793 0.040) 1.834 2.017 ( -0.252 1.564 -0.368) 1.627 2.030 ( 0.484 0.811 0.804) 1.240 2.045 ( 0.835 -0.650 -1.148) 1.561 2.058 ( 0.192 0.089 -0.204) 0.294 2.071 ( 0.435 -1.141 -0.968) 1.558 2.094 ( -3.162 -2.568 1.516) 4.346 3.150 ( 0.112 0.185 -0.374) 0.432 3.157 ( 0.141 0.132 0.402) 0.446 3.160 ( -0.234 -0.195 -0.303) 0.430 3.165 ( 0.103 -0.168 0.257) 0.324 3.274 ( 0.413 0.316 -0.037) 0.521 3.276 ( -0.138 0.197 0.138) 0.277 3.287 ( 0.137 -0.234 -0.259) 0.375 3.291 ( -0.417 -0.328 0.192) 0.565 4.016 ( -0.228 0.432 -0.250) 0.549 4.019 ( -0.196 0.344 -0.070) 0.402 4.027 ( -0.056 0.320 -0.125) 0.348 4.033 ( 0.253 0.029 0.436) 0.505 4.036 ( 0.504 -0.178 -0.150) 0.556 4.039 ( -0.153 -0.268 0.080) 0.319 4.045 ( -0.012 -0.341 -0.287) 0.446 4.051 ( -0.189 -0.439 0.332) 0.582 4.109 ( -0.047 0.092 -0.191) 0.217 4.110 ( 0.006 0.015 -0.200) 0.200 4.113 ( 0.040 0.172 0.179) 0.251 4.115 ( 0.002 0.032 0.205) 0.208 5.653 ( 0.332 0.220 -0.063) 0.403 5.655 ( -0.152 0.160 0.089) 0.238 5.663 ( -0.080 -0.135 -0.100) 0.186 5.664 ( -0.159 -0.186 0.073) 0.256 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 8.357 8.955) 12.249 0.599 ( 0.000 11.181 3.688) 11.773 0.682 ( -0.000 -9.520 -5.516) 11.002 0.721 ( -0.000 -7.900 -5.945) 9.888 0.770 ( -0.000 -2.503 0.318) 2.523 0.798 ( 0.000 1.714 -2.447) 2.987 0.863 ( -0.000 -1.869 3.702) 4.147 0.885 ( -0.000 -2.936 2.454) 3.827 0.887 ( 0.000 10.154 2.827) 10.540 0.909 ( -0.000 0.156 2.289) 2.294 0.923 ( -0.000 -1.193 -1.159) 1.663 0.945 ( 0.000 0.032 -1.964) 1.965 0.959 ( 0.000 0.276 -0.741) 0.791 0.974 ( -0.000 -6.257 -3.997) 7.425 1.025 ( 0.000 2.091 0.399) 2.129 1.033 ( 0.000 1.024 0.992) 1.426 1.046 ( -0.000 0.894 3.472) 3.585 1.089 ( 0.000 1.289 -1.253) 1.798 1.090 ( -0.000 -0.562 -0.765) 0.949 1.114 ( -0.000 -0.292 1.796) 1.820 1.145 ( -0.000 -2.179 0.760) 2.308 1.156 ( -0.000 -3.045 -4.023) 5.045 1.170 ( 0.000 1.216 -0.771) 1.439 1.192 ( -0.000 -1.480 1.152) 1.875 1.207 ( 0.000 2.050 -4.282) 4.748 1.213 ( 0.000 2.407 -1.266) 2.720 1.254 ( -0.000 -0.742 3.605) 3.681 1.301 ( 0.000 1.936 2.067) 2.832 1.317 ( 0.000 0.210 -0.971) 0.993 1.318 ( 0.000 2.062 0.083) 2.063 1.329 ( 0.000 -0.226 -1.360) 1.379 1.359 ( 0.000 -1.056 -2.190) 2.431 1.374 ( -0.000 0.406 1.911) 1.954 1.389 ( 0.000 -0.217 -0.321) 0.387 1.394 ( -0.000 -2.427 0.181) 2.434 1.400 ( -0.000 -0.435 -0.133) 0.455 1.408 ( 0.000 1.232 0.729) 1.432 1.422 ( -0.000 -2.139 -0.154) 2.144 1.435 ( 0.000 1.473 -1.653) 2.214 1.445 ( 0.000 -0.632 -2.312) 2.397 1.455 ( -0.000 -2.074 -0.103) 2.076 1.459 ( 0.000 2.141 -0.018) 2.141 1.536 ( -0.000 -3.694 0.615) 3.745 1.542 ( 0.000 0.564 0.701) 0.900 1.545 ( -0.000 -0.783 1.298) 1.516 1.552 ( -0.000 -0.121 0.714) 0.724 1.584 ( 0.000 3.432 0.285) 3.444 1.591 ( -0.000 -2.243 0.144) 2.248 1.620 ( -0.000 -0.222 1.697) 1.712 1.628 ( -0.000 -0.625 0.168) 0.647 1.644 ( -0.000 -1.409 -0.010) 1.409 1.654 ( 0.000 2.119 -0.719) 2.237 1.676 ( -0.000 -0.805 0.460) 0.927 1.699 ( 0.000 1.022 -1.246) 1.611 1.722 ( -0.000 -0.694 0.337) 0.771 1.724 ( -0.000 -0.381 -0.046) 0.384 1.774 ( -0.000 -3.361 2.499) 4.189 1.804 ( -0.000 -0.836 3.053) 3.165 1.820 ( 0.000 3.240 -2.384) 4.022 1.860 ( 0.000 0.439 -2.923) 2.956 1.866 ( -0.000 -1.655 1.013) 1.940 1.894 ( 0.000 2.097 -2.008) 2.903 1.912 ( 0.000 0.567 -0.481) 0.744 1.923 ( 0.000 1.027 -1.488) 1.808 1.969 ( -0.000 -0.080 0.836) 0.840 1.982 ( 0.000 1.818 -0.099) 1.820 1.992 ( 0.000 1.934 0.779) 2.085 2.017 ( 0.000 -0.488 -1.565) 1.639 2.053 ( -0.000 -0.170 0.647) 0.669 2.057 ( 0.000 0.488 0.525) 0.717 2.091 ( 0.000 2.054 2.634) 3.341 2.128 ( -0.000 -3.874 -1.224) 4.063 3.148 ( -0.000 0.087 0.400) 0.410 3.156 ( 0.000 0.201 -0.453) 0.495 3.162 ( -0.000 -0.256 0.301) 0.396 3.167 ( 0.000 0.142 -0.224) 0.265 3.271 ( 0.000 0.410 0.092) 0.421 3.274 ( 0.000 -0.130 -0.231) 0.265 3.290 ( -0.000 0.134 0.333) 0.359 3.295 ( -0.000 -0.418 -0.233) 0.478 4.011 ( -0.000 -0.245 0.243) 0.345 4.014 ( -0.000 -0.089 -0.052) 0.103 4.023 ( -0.000 -0.133 0.319) 0.345 4.032 ( 0.000 0.182 -0.564) 0.593 4.039 ( 0.000 0.555 0.172) 0.582 4.042 ( -0.000 -0.331 -0.111) 0.349 4.050 ( -0.000 0.128 0.323) 0.347 4.056 ( 0.000 -0.221 -0.333) 0.400 4.108 ( -0.000 -0.090 0.123) 0.153 4.110 ( 0.000 0.135 -0.111) 0.175 4.110 ( -0.000 -0.016 0.225) 0.226 4.114 ( 0.000 0.021 -0.186) 0.187 5.651 ( 0.000 0.369 0.094) 0.381 5.653 ( -0.000 -0.201 -0.131) 0.240 5.664 ( -0.000 -0.126 0.136) 0.185 5.666 ( -0.000 -0.126 -0.098) 0.160 ======================= Grid point 10 (7/18) ======================= q-point: (-0.58 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 4.783 -4.783 -6.473) 9.362 0.630 ( 6.556 -6.556 -5.795) 10.934 0.703 ( 0.755 -0.755 3.610) 3.764 0.743 ( 0.487 -0.487 3.077) 3.153 0.788 ( -1.936 1.936 5.639) 6.268 0.810 ( -4.521 4.521 1.213) 6.507 0.816 ( -3.370 3.370 1.453) 4.982 0.828 ( 0.975 -0.975 4.827) 5.020 0.883 ( 0.338 -0.338 0.475) 0.674 0.883 ( 5.930 -5.930 -10.176) 13.187 0.902 ( 0.565 -0.565 -1.250) 1.483 0.920 ( 0.184 -0.184 1.504) 1.526 0.958 ( -0.108 0.108 2.271) 2.276 0.983 ( -0.119 0.119 1.114) 1.127 1.018 ( -0.026 0.026 5.011) 5.011 1.050 ( -1.283 1.283 -3.485) 3.929 1.059 ( -0.931 0.931 -0.276) 1.346 1.065 ( -0.791 0.791 -0.969) 1.480 1.106 ( -1.034 1.034 0.331) 1.499 1.124 ( 1.317 -1.317 -1.218) 2.226 1.153 ( -1.717 1.717 -2.373) 3.396 1.167 ( 0.555 -0.555 -0.509) 0.935 1.175 ( 0.446 -0.446 -0.019) 0.630 1.218 ( -0.170 0.170 2.198) 2.212 1.222 ( 0.945 -0.945 -2.301) 2.660 1.266 ( -0.049 0.049 -1.280) 1.282 1.299 ( 0.255 -0.255 0.243) 0.435 1.313 ( -1.685 1.685 -0.319) 2.405 1.325 ( 1.072 -1.072 -2.039) 2.541 1.331 ( -0.001 0.001 -0.435) 0.435 1.341 ( 0.477 -0.477 -1.631) 1.765 1.356 ( 0.448 -0.448 -0.248) 0.681 1.357 ( 1.112 -1.112 0.626) 1.692 1.377 ( -0.284 0.284 0.566) 0.694 1.388 ( -0.131 0.131 0.194) 0.268 1.391 ( -0.171 0.171 -0.504) 0.559 1.404 ( 1.260 -1.260 0.312) 1.809 1.411 ( -1.130 1.130 0.845) 1.808 1.426 ( 0.895 -0.895 -0.554) 1.381 1.430 ( 0.609 -0.609 1.207) 1.483 1.455 ( -0.295 0.295 -0.814) 0.915 1.462 ( -0.186 0.186 2.818) 2.830 1.502 ( -0.324 0.324 0.602) 0.757 1.511 ( -0.627 0.627 1.076) 1.394 1.543 ( -0.758 0.758 1.355) 1.728 1.567 ( -0.049 0.049 -1.093) 1.096 1.581 ( -0.725 0.725 0.146) 1.035 1.599 ( 0.118 -0.118 2.429) 2.434 1.608 ( 0.149 -0.149 0.958) 0.981 1.611 ( 0.134 -0.134 2.101) 2.110 1.631 ( 0.295 -0.295 -0.508) 0.657 1.666 ( -0.615 0.615 -1.068) 1.378 1.668 ( -0.633 0.633 0.793) 1.196 1.699 ( -1.071 1.071 0.897) 1.761 1.718 ( 0.402 -0.402 1.344) 1.459 1.733 ( -1.355 1.355 0.825) 2.087 1.773 ( -0.283 0.283 -1.225) 1.289 1.782 ( -0.703 0.703 -0.384) 1.066 1.811 ( 0.640 -0.640 0.607) 1.090 1.818 ( 0.213 -0.213 0.548) 0.625 1.878 ( 0.301 -0.301 -3.923) 3.946 1.910 ( -1.318 1.318 -1.373) 2.315 1.947 ( 1.068 -1.068 0.009) 1.510 1.970 ( -0.668 0.668 -1.002) 1.377 1.995 ( 0.989 -0.989 -1.674) 2.181 2.003 ( 0.281 -0.281 -1.648) 1.696 2.025 ( 0.190 -0.190 -0.286) 0.392 2.029 ( 0.769 -0.769 -0.010) 1.088 2.034 ( 0.374 -0.374 -0.802) 0.961 2.040 ( 0.054 -0.054 -0.264) 0.275 2.066 ( 0.275 -0.275 0.295) 0.488 2.091 ( -1.638 1.638 3.520) 4.213 3.150 ( 0.106 -0.106 0.098) 0.180 3.157 ( -0.052 0.052 0.224) 0.236 3.159 ( -0.015 0.015 -0.413) 0.414 3.169 ( -0.194 0.194 -0.124) 0.301 3.272 ( 0.147 -0.147 -0.471) 0.514 3.279 ( 0.069 -0.069 -0.252) 0.270 3.287 ( -0.077 0.077 0.128) 0.168 3.292 ( -0.201 0.201 0.569) 0.636 4.010 ( 0.344 -0.344 0.312) 0.578 4.011 ( 0.322 -0.322 0.403) 0.608 4.026 ( 0.073 -0.468 0.003) 0.473 4.026 ( 0.468 -0.074 0.004) 0.474 4.041 ( -0.163 0.163 -0.571) 0.615 4.044 ( -0.141 0.141 -0.358) 0.409 4.052 ( -0.403 0.403 0.191) 0.601 4.053 ( -0.356 0.356 0.191) 0.538 4.107 ( 0.084 -0.084 0.095) 0.152 4.110 ( 0.035 -0.035 0.225) 0.231 4.113 ( 0.056 -0.056 -0.175) 0.192 4.115 ( -0.033 0.033 -0.132) 0.141 5.650 ( 0.209 -0.209 -0.289) 0.413 5.657 ( 0.009 -0.009 -0.128) 0.129 5.662 ( -0.021 0.021 0.355) 0.357 5.663 ( -0.101 0.101 0.183) 0.232 ======================= Grid point 12 (8/18) ======================= q-point: ( 0.42 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -7.011 7.011 4.899) 11.060 0.481 ( -6.180 6.180 10.987) 14.040 0.711 ( -12.891 12.891 6.312) 19.292 0.778 ( -0.100 0.100 -4.470) 4.472 0.781 ( 0.539 -0.539 -1.139) 1.371 0.844 ( 3.993 -3.993 -1.672) 5.889 0.845 ( 3.451 -3.451 -2.600) 5.530 0.881 ( 1.756 -1.756 -1.315) 2.810 0.891 ( 2.093 -2.093 -3.085) 4.275 0.907 ( 1.184 -1.184 -1.790) 2.451 0.931 ( 0.181 -0.181 -4.337) 4.344 0.949 ( 0.424 -0.424 -1.490) 1.606 0.987 ( 0.740 -0.740 0.011) 1.047 0.995 ( 0.211 -0.211 0.944) 0.990 0.996 ( 0.807 -0.807 -0.584) 1.282 1.037 ( 0.957 -0.957 0.960) 1.659 1.040 ( 1.114 -1.114 1.930) 2.491 1.046 ( 0.170 -0.170 4.893) 4.899 1.077 ( 2.496 -2.496 2.256) 4.189 1.130 ( -0.106 0.106 0.453) 0.477 1.141 ( -0.028 0.028 -4.996) 4.997 1.170 ( -0.686 0.686 0.794) 1.254 1.176 ( -1.297 1.297 -0.224) 1.847 1.217 ( 1.710 -1.710 2.306) 3.341 1.226 ( -1.846 1.846 -2.582) 3.672 1.232 ( -0.541 0.541 1.733) 1.894 1.279 ( -1.491 1.491 0.927) 2.304 1.288 ( -2.159 2.159 2.064) 3.685 1.300 ( -2.938 2.938 2.556) 4.878 1.327 ( 0.398 -0.398 0.149) 0.582 1.340 ( 0.627 -0.627 -1.757) 1.968 1.347 ( -0.916 0.916 -0.644) 1.447 1.363 ( -1.798 1.798 0.922) 2.704 1.384 ( 0.774 -0.774 -1.478) 1.839 1.395 ( -0.233 0.233 -1.001) 1.054 1.402 ( -0.137 0.137 -0.286) 0.345 1.423 ( -0.377 0.377 -0.608) 0.809 1.433 ( 1.147 -1.147 -1.368) 2.122 1.436 ( 0.300 -0.300 -2.458) 2.494 1.454 ( 0.151 -0.151 -1.147) 1.167 1.459 ( 0.941 -0.941 -1.402) 1.933 1.500 ( 1.167 -1.167 0.840) 1.852 1.505 ( -0.300 0.300 -1.888) 1.935 1.512 ( 0.624 -0.624 0.535) 1.032 1.550 ( 0.564 -0.564 0.703) 1.063 1.556 ( 1.881 -1.881 0.047) 2.661 1.598 ( 0.146 -0.146 -0.763) 0.790 1.613 ( 0.234 -0.234 -0.137) 0.358 1.615 ( 0.361 -0.361 -0.611) 0.796 1.637 ( -0.142 0.142 -0.782) 0.808 1.643 ( 1.729 -1.729 1.259) 2.750 1.658 ( 0.587 -0.587 -0.315) 0.887 1.679 ( 1.167 -1.167 -1.468) 2.209 1.709 ( 1.560 -1.560 -0.301) 2.227 1.721 ( 1.131 -1.131 1.478) 2.178 1.742 ( 0.796 -0.796 0.153) 1.136 1.778 ( -1.924 1.924 -1.248) 2.994 1.793 ( -1.130 1.130 -2.729) 3.162 1.800 ( 1.621 -1.621 2.323) 3.264 1.835 ( -1.838 1.838 0.072) 2.601 1.836 ( 0.562 -0.562 -1.812) 1.978 1.888 ( 0.434 -0.434 1.256) 1.397 1.925 ( 0.619 -0.619 3.290) 3.405 1.947 ( -0.260 0.260 -0.064) 0.373 1.969 ( -1.112 1.112 1.115) 1.927 1.974 ( -1.522 1.522 1.849) 2.838 2.011 ( -0.965 0.965 1.231) 1.838 2.016 ( -0.786 0.786 0.963) 1.470 2.030 ( -0.783 0.783 0.163) 1.120 2.036 ( -0.425 0.425 0.274) 0.661 2.058 ( -0.863 0.863 1.093) 1.639 2.155 ( 2.415 -2.415 -3.225) 4.697 3.147 ( -0.111 0.111 0.547) 0.569 3.153 ( -0.192 0.192 -0.200) 0.337 3.165 ( 0.071 -0.071 -0.316) 0.331 3.165 ( 0.219 -0.219 0.252) 0.400 3.266 ( -0.300 0.300 0.208) 0.473 3.276 ( -0.105 0.105 0.152) 0.212 3.288 ( 0.139 -0.139 -0.046) 0.202 3.300 ( 0.322 -0.322 -0.355) 0.577 4.015 ( -0.316 0.316 -0.274) 0.525 4.017 ( -0.227 0.227 -0.164) 0.360 4.027 ( -0.115 0.115 -0.124) 0.205 4.028 ( -0.196 0.196 -0.156) 0.318 4.031 ( 0.035 -0.035 0.582) 0.584 4.037 ( 0.026 -0.026 0.330) 0.332 4.055 ( 0.437 -0.437 -0.158) 0.638 4.057 ( 0.366 -0.366 -0.217) 0.562 4.108 ( -0.071 0.071 0.058) 0.115 4.110 ( -0.020 0.020 0.161) 0.163 4.112 ( -0.029 0.029 0.019) 0.046 4.114 ( -0.059 0.059 -0.186) 0.205 5.647 ( -0.275 0.275 0.152) 0.417 5.656 ( -0.024 0.024 0.060) 0.069 5.666 ( 0.164 -0.164 -0.112) 0.258 5.667 ( 0.123 -0.123 -0.218) 0.279 ======================= Grid point 13 (9/18) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 0.000 11.751 -0.000) 11.751 0.294 ( 0.000 13.688 -0.000) 13.688 0.458 ( 0.000 21.173 -0.000) 21.173 0.811 ( -0.000 -0.699 0.000) 0.699 0.833 ( 0.000 0.652 -0.000) 0.652 0.862 ( -0.000 -2.384 0.000) 2.384 0.903 ( -0.000 -0.643 0.000) 0.643 0.926 ( -0.000 -5.279 0.000) 5.279 0.930 ( -0.000 -3.642 0.000) 3.642 0.946 ( -0.000 -6.532 0.000) 6.532 0.968 ( 0.000 0.626 -0.000) 0.626 0.979 ( -0.000 -1.052 0.000) 1.052 0.988 ( -0.000 -1.419 0.000) 1.419 0.998 ( -0.000 -1.034 0.000) 1.034 0.998 ( -0.000 -1.142 0.000) 1.142 1.034 ( -0.000 -0.749 0.000) 0.749 1.060 ( 0.000 0.151 -0.000) 0.151 1.091 ( -0.000 -2.762 0.000) 2.762 1.098 ( -0.000 -3.244 0.000) 3.244 1.121 ( -0.000 -0.023 0.000) 0.023 1.126 ( 0.000 3.785 -0.000) 3.785 1.152 ( -0.000 -0.259 0.000) 0.259 1.157 ( 0.000 1.299 -0.000) 1.299 1.199 ( 0.000 0.239 -0.000) 0.239 1.209 ( 0.000 0.916 -0.000) 0.916 1.224 ( 0.000 2.828 -0.000) 2.828 1.245 ( 0.000 2.948 -0.000) 2.948 1.259 ( -0.000 -0.787 0.000) 0.787 1.265 ( 0.000 1.541 -0.000) 1.541 1.275 ( -0.000 -0.208 0.000) 0.208 1.316 ( 0.000 2.416 -0.000) 2.416 1.339 ( 0.000 4.117 -0.000) 4.117 1.382 ( -0.000 -0.117 0.000) 0.117 1.387 ( 0.000 0.942 -0.000) 0.942 1.397 ( -0.000 -0.781 0.000) 0.781 1.414 ( -0.000 -0.331 0.000) 0.331 1.434 ( 0.000 1.453 -0.000) 1.453 1.449 ( 0.000 0.963 -0.000) 0.963 1.479 ( 0.000 1.757 -0.000) 1.757 1.484 ( -0.000 -4.610 0.000) 4.610 1.489 ( -0.000 -2.677 0.000) 2.677 1.507 ( -0.000 -0.965 0.000) 0.965 1.513 ( -0.000 -0.535 0.000) 0.535 1.556 ( -0.000 -4.375 0.000) 4.375 1.566 ( 0.000 0.491 -0.000) 0.491 1.572 ( -0.000 -3.124 0.000) 3.124 1.574 ( -0.000 -1.875 0.000) 1.875 1.594 ( -0.000 -0.762 0.000) 0.762 1.626 ( 0.000 0.863 -0.000) 0.863 1.643 ( -0.000 -3.229 0.000) 3.229 1.661 ( -0.000 -1.864 0.000) 1.864 1.691 ( -0.000 -1.547 0.000) 1.547 1.692 ( -0.000 -0.189 0.000) 0.189 1.719 ( -0.000 -1.998 0.000) 1.998 1.740 ( -0.000 -0.466 0.000) 0.466 1.744 ( -0.000 -1.571 0.000) 1.571 1.769 ( 0.000 3.304 -0.000) 3.304 1.773 ( 0.000 1.037 -0.000) 1.037 1.809 ( -0.000 -1.396 0.000) 1.396 1.847 ( 0.000 4.586 -0.000) 4.586 1.869 ( -0.000 -0.624 0.000) 0.624 1.892 ( 0.000 1.199 -0.000) 1.199 1.895 ( 0.000 1.959 -0.000) 1.959 1.909 ( 0.000 1.457 -0.000) 1.457 1.945 ( -0.000 -0.620 0.000) 0.620 1.946 ( 0.000 0.244 -0.000) 0.244 1.955 ( -0.000 -0.648 0.000) 0.648 2.003 ( 0.000 1.706 -0.000) 1.706 2.016 ( 0.000 1.862 -0.000) 1.862 2.029 ( 0.000 1.546 -0.000) 1.546 2.038 ( 0.000 1.914 -0.000) 1.914 2.222 ( -0.000 -2.954 0.000) 2.954 3.140 ( 0.000 0.133 -0.000) 0.133 3.153 ( 0.000 0.289 -0.000) 0.289 3.165 ( -0.000 -0.234 0.000) 0.234 3.168 ( 0.000 0.019 -0.000) 0.019 3.261 ( 0.000 0.350 -0.000) 0.350 3.273 ( 0.000 0.126 -0.000) 0.126 3.290 ( -0.000 -0.168 0.000) 0.168 3.307 ( -0.000 -0.368 0.000) 0.368 4.014 ( -0.000 -0.081 0.000) 0.081 4.018 ( 0.000 0.362 -0.000) 0.362 4.019 ( -0.000 -0.122 0.000) 0.122 4.028 ( 0.000 0.099 -0.000) 0.099 4.029 ( 0.000 0.218 -0.000) 0.218 4.038 ( 0.000 0.235 -0.000) 0.235 4.062 ( -0.000 -0.660 0.000) 0.660 4.064 ( -0.000 -0.240 0.000) 0.240 4.106 ( 0.000 0.014 -0.000) 0.014 4.108 ( 0.000 0.104 -0.000) 0.104 4.108 ( 0.000 0.015 -0.000) 0.015 4.115 ( 0.000 0.077 -0.000) 0.077 5.642 ( 0.000 0.316 -0.000) 0.316 5.655 ( -0.000 -0.013 0.000) 0.013 5.669 ( -0.000 -0.228 0.000) 0.228 5.671 ( -0.000 -0.146 0.000) 0.146 ======================= Grid point 14 (10/18) ======================= q-point: ( 0.13 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 4.935 8.948 -0.000) 10.219 0.579 ( 2.063 10.756 -0.000) 10.952 0.707 ( -1.766 -5.325 0.000) 5.610 0.733 ( -2.430 -6.360 0.000) 6.808 0.787 ( -3.305 -3.146 -0.000) 4.563 0.807 ( -5.354 -1.505 -0.000) 5.562 0.859 ( 3.619 -4.030 0.000) 5.416 0.863 ( 2.905 -4.567 0.000) 5.413 0.888 ( 3.006 -1.387 0.000) 3.311 0.920 ( 0.139 -1.145 0.000) 1.153 0.920 ( 2.800 3.254 -0.000) 4.293 0.946 ( -0.776 -2.164 0.000) 2.299 0.950 ( -0.506 -0.752 0.000) 0.906 0.979 ( -1.981 -0.072 -0.000) 1.983 1.022 ( 3.899 10.534 -0.000) 11.233 1.029 ( -1.847 1.666 -0.000) 2.488 1.038 ( -0.639 1.047 -0.000) 1.226 1.043 ( -0.843 2.202 -0.000) 2.358 1.072 ( -4.822 1.866 -0.000) 5.170 1.116 ( 0.722 1.579 -0.000) 1.736 1.135 ( 2.971 -2.551 0.000) 3.916 1.153 ( -1.661 -0.943 -0.000) 1.910 1.204 ( -0.098 0.742 -0.000) 0.748 1.221 ( -1.909 -1.118 -0.000) 2.212 1.251 ( 4.325 0.628 0.000) 4.370 1.253 ( 1.507 -3.838 0.000) 4.123 1.289 ( 3.726 0.545 0.000) 3.766 1.309 ( 0.360 2.189 -0.000) 2.219 1.309 ( 1.338 1.475 -0.000) 1.992 1.322 ( -0.005 0.830 -0.000) 0.830 1.360 ( -0.251 1.319 -0.000) 1.343 1.364 ( 0.671 -0.868 0.000) 1.098 1.376 ( 1.026 -0.449 0.000) 1.120 1.387 ( -1.899 -1.722 -0.000) 2.563 1.392 ( -0.011 -1.194 0.000) 1.194 1.394 ( 0.091 -1.022 0.000) 1.026 1.412 ( -2.030 -1.019 -0.000) 2.271 1.424 ( -0.016 0.144 -0.000) 0.145 1.424 ( 0.444 -0.365 0.000) 0.575 1.442 ( -1.219 -1.323 0.000) 1.799 1.482 ( 2.100 0.111 0.000) 2.103 1.484 ( 0.285 -2.273 0.000) 2.291 1.506 ( 0.118 0.175 -0.000) 0.211 1.524 ( 0.385 -2.240 0.000) 2.273 1.530 ( -0.776 0.266 -0.000) 0.820 1.548 ( -1.347 1.966 -0.000) 2.383 1.571 ( -1.055 -1.453 0.000) 1.796 1.585 ( 0.328 -0.055 0.000) 0.332 1.602 ( 0.779 -0.947 0.000) 1.226 1.611 ( -0.840 -0.911 0.000) 1.239 1.655 ( -0.067 0.544 -0.000) 0.548 1.660 ( -1.279 0.310 -0.000) 1.316 1.671 ( -0.777 0.262 -0.000) 0.820 1.683 ( -0.143 -1.595 0.000) 1.601 1.707 ( -1.149 -0.524 -0.000) 1.263 1.711 ( -1.599 0.352 -0.000) 1.637 1.737 ( 0.271 -0.204 0.000) 0.339 1.793 ( 3.015 -0.354 0.000) 3.035 1.822 ( -2.750 -1.379 -0.000) 3.077 1.851 ( -0.472 -1.569 0.000) 1.638 1.879 ( -1.571 2.659 -0.000) 3.088 1.894 ( -1.776 1.999 -0.000) 2.674 1.921 ( -0.750 2.896 -0.000) 2.992 1.936 ( 0.509 0.141 0.000) 0.529 1.994 ( 1.593 1.998 -0.000) 2.555 1.999 ( 2.332 1.190 0.000) 2.619 2.019 ( 2.134 1.151 0.000) 2.424 2.037 ( 0.127 1.126 -0.000) 1.133 2.042 ( 0.101 0.018 0.000) 0.102 2.049 ( 0.078 0.302 -0.000) 0.312 2.060 ( -0.290 0.131 -0.000) 0.318 2.108 ( -2.029 -4.299 0.000) 4.754 3.146 ( 0.201 0.228 -0.000) 0.304 3.157 ( -0.204 -0.304 0.000) 0.367 3.161 ( 0.094 0.332 -0.000) 0.345 3.167 ( -0.131 -0.008 -0.000) 0.131 3.274 ( 0.355 0.499 -0.000) 0.612 3.278 ( 0.100 0.189 -0.000) 0.214 3.284 ( -0.151 -0.187 0.000) 0.240 3.293 ( -0.360 -0.515 0.000) 0.628 4.013 ( 0.426 -0.337 0.000) 0.544 4.017 ( 0.280 -0.428 0.000) 0.512 4.027 ( 0.444 0.044 0.000) 0.446 4.034 ( -0.297 0.633 -0.000) 0.700 4.039 ( -0.493 0.357 -0.000) 0.609 4.039 ( 0.124 0.569 -0.000) 0.582 4.042 ( -0.162 -0.785 0.000) 0.802 4.054 ( -0.442 -0.199 -0.000) 0.485 4.107 ( 0.048 0.004 0.000) 0.048 4.108 ( -0.005 -0.038 0.000) 0.038 4.115 ( 0.239 0.031 0.000) 0.241 4.117 ( 0.055 0.003 0.000) 0.055 5.653 ( 0.244 0.391 -0.000) 0.461 5.656 ( 0.119 0.023 0.000) 0.121 5.662 ( -0.100 -0.285 0.000) 0.301 5.665 ( -0.207 -0.249 0.000) 0.324 ======================= Grid point 17 (11/18) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 0.000 0.000 -11.586) 11.586 0.201 ( 0.000 0.000 -11.586) 11.586 0.390 ( 0.000 0.000 -22.129) 22.129 0.764 ( -0.000 -0.000 4.578) 4.578 0.764 ( -0.000 -0.000 4.578) 4.578 0.897 ( -0.000 -0.000 0.955) 0.955 0.897 ( -0.000 -0.000 0.955) 0.955 0.939 ( -0.000 -0.000 3.270) 3.270 0.939 ( -0.000 -0.000 3.270) 3.270 0.965 ( -0.000 -0.000 2.971) 2.971 0.965 ( -0.000 -0.000 2.971) 2.971 1.002 ( 0.000 0.000 -0.783) 0.783 1.002 ( 0.000 0.000 -0.783) 0.783 1.034 ( -0.000 -0.000 5.825) 5.825 1.040 ( -0.000 -0.000 0.102) 0.102 1.047 ( 0.000 0.000 -3.512) 3.512 1.049 ( 0.000 0.000 -0.487) 0.487 1.049 ( 0.000 0.000 -0.487) 0.487 1.101 ( -0.000 -0.000 0.334) 0.334 1.128 ( -0.000 -0.000 1.967) 1.967 1.152 ( 0.000 0.000 -0.167) 0.167 1.167 ( -0.000 -0.000 7.521) 7.521 1.176 ( 0.000 0.000 -0.117) 0.117 1.178 ( 0.000 0.000 -1.937) 1.937 1.178 ( 0.000 0.000 -1.937) 1.937 1.209 ( 0.000 0.000 -3.241) 3.241 1.223 ( 0.000 0.000 -4.085) 4.085 1.223 ( 0.000 0.000 -4.085) 4.085 1.293 ( 0.000 0.000 -1.472) 1.472 1.306 ( 0.000 0.000 -1.715) 1.715 1.306 ( 0.000 0.000 -1.715) 1.715 1.308 ( 0.000 0.000 -1.610) 1.610 1.379 ( 0.000 0.000 -0.188) 0.188 1.383 ( 0.000 0.000 -0.060) 0.060 1.400 ( 0.000 0.000 -0.771) 0.771 1.416 ( -0.000 -0.000 1.376) 1.376 1.417 ( -0.000 -0.000 0.348) 0.348 1.417 ( -0.000 -0.000 0.348) 0.348 1.431 ( -0.000 -0.000 0.280) 0.280 1.451 ( -0.000 -0.000 4.245) 4.245 1.496 ( -0.000 -0.000 2.627) 2.627 1.496 ( -0.000 -0.000 2.627) 2.627 1.578 ( 0.000 0.000 -2.303) 2.303 1.578 ( 0.000 0.000 -2.303) 2.303 1.584 ( -0.000 -0.000 0.167) 0.167 1.590 ( -0.000 -0.000 2.216) 2.216 1.599 ( -0.000 -0.000 0.582) 0.582 1.626 ( -0.000 -0.000 3.722) 3.722 1.626 ( -0.000 -0.000 3.722) 3.722 1.670 ( 0.000 0.000 -3.185) 3.185 1.674 ( -0.000 -0.000 1.229) 1.229 1.674 ( -0.000 -0.000 1.229) 1.229 1.704 ( -0.000 -0.000 0.943) 0.943 1.704 ( -0.000 -0.000 0.943) 0.943 1.716 ( -0.000 -0.000 1.044) 1.044 1.734 ( 0.000 0.000 -1.125) 1.125 1.744 ( -0.000 -0.000 0.878) 0.878 1.770 ( -0.000 -0.000 0.228) 0.228 1.770 ( -0.000 -0.000 0.228) 0.228 1.829 ( 0.000 0.000 -1.576) 1.576 1.856 ( -0.000 -0.000 2.000) 2.000 1.907 ( 0.000 0.000 -2.413) 2.413 1.907 ( 0.000 0.000 -2.413) 2.413 1.941 ( -0.000 -0.000 0.972) 0.972 1.988 ( 0.000 0.000 -1.405) 1.405 1.995 ( 0.000 0.000 -0.219) 0.219 1.995 ( 0.000 0.000 -0.219) 0.219 1.998 ( 0.000 0.000 -2.504) 2.504 2.011 ( 0.000 0.000 -2.839) 2.839 2.020 ( 0.000 0.000 -1.486) 1.486 2.020 ( 0.000 0.000 -1.486) 1.486 2.160 ( -0.000 -0.000 2.674) 2.674 3.145 ( 0.000 0.000 -0.686) 0.686 3.148 ( -0.000 -0.000 0.101) 0.101 3.169 ( -0.000 -0.000 0.452) 0.452 3.170 ( 0.000 0.000 -0.242) 0.242 3.260 ( 0.000 0.000 -0.390) 0.390 3.273 ( 0.000 0.000 -0.180) 0.180 3.291 ( -0.000 -0.000 0.108) 0.108 3.307 ( -0.000 -0.000 0.467) 0.467 4.007 ( -0.000 -0.000 0.386) 0.386 4.007 ( -0.000 -0.000 0.386) 0.386 4.023 ( -0.000 -0.000 0.205) 0.205 4.023 ( -0.000 -0.000 0.205) 0.205 4.031 ( 0.000 0.000 -0.697) 0.697 4.031 ( 0.000 0.000 -0.697) 0.697 4.066 ( -0.000 -0.000 0.143) 0.143 4.066 ( -0.000 -0.000 0.143) 0.143 4.106 ( -0.000 -0.000 0.062) 0.062 4.109 ( 0.000 0.000 -0.126) 0.126 4.112 ( -0.000 -0.000 0.174) 0.174 4.119 ( -0.000 -0.000 0.041) 0.041 5.640 ( 0.000 0.000 -0.203) 0.203 5.655 ( 0.000 0.000 -0.061) 0.061 5.670 ( -0.000 -0.000 0.181) 0.181 5.670 ( -0.000 -0.000 0.322) 0.322 ======================= Grid point 19 (12/18) ======================= q-point: (-0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -4.755 -4.755 -1.342) 6.857 0.677 ( 4.755 4.755 -1.342) 6.857 0.692 ( -0.015 -0.015 -0.480) 0.480 0.692 ( 0.015 0.015 -0.480) 0.480 0.735 ( -4.249 -4.249 -4.383) 7.438 0.735 ( 4.249 4.249 -4.383) 7.438 0.836 ( -0.061 -0.061 5.984) 5.985 0.836 ( 0.061 0.061 5.984) 5.985 0.922 ( -1.170 -1.170 -0.976) 1.921 0.922 ( 1.170 1.170 -0.976) 1.921 0.952 ( -0.023 -0.023 1.813) 1.813 0.952 ( 0.023 0.023 1.813) 1.813 0.984 ( -0.174 -0.174 -0.591) 0.640 0.984 ( 0.174 0.174 -0.591) 0.640 0.989 ( -0.779 -0.779 0.903) 1.425 0.989 ( 0.779 0.779 0.903) 1.425 1.039 ( -0.172 -0.172 -5.785) 5.790 1.039 ( 0.172 0.172 -5.785) 5.790 1.141 ( -0.026 -0.026 5.354) 5.354 1.141 ( 0.026 0.026 5.354) 5.354 1.179 ( -2.803 -2.803 -2.389) 4.629 1.179 ( 2.803 2.803 -2.389) 4.629 1.189 ( -1.236 -1.236 -2.558) 3.098 1.189 ( 1.236 1.236 -2.558) 3.098 1.227 ( -1.282 -1.282 1.674) 2.467 1.227 ( 1.282 1.282 1.674) 2.467 1.281 ( -1.063 -1.063 4.615) 4.853 1.281 ( 1.063 1.063 4.615) 4.853 1.340 ( -0.017 -0.017 -1.447) 1.448 1.340 ( 0.017 0.017 -1.447) 1.448 1.357 ( -0.566 -0.566 -0.126) 0.810 1.357 ( 0.566 0.566 -0.126) 0.810 1.380 ( -0.005 -0.005 -0.772) 0.772 1.380 ( 0.005 0.005 -0.772) 0.772 1.399 ( -0.723 -0.723 0.977) 1.414 1.399 ( 0.723 0.723 0.977) 1.414 1.415 ( -0.368 -0.368 -1.264) 1.367 1.415 ( 0.368 0.368 -1.264) 1.367 1.428 ( -0.341 -0.341 0.305) 0.570 1.428 ( 0.341 0.341 0.305) 0.570 1.495 ( -0.366 -0.366 -0.243) 0.573 1.495 ( 0.366 0.366 -0.243) 0.573 1.510 ( -0.603 -0.603 1.162) 1.441 1.510 ( 0.603 0.603 1.162) 1.441 1.556 ( -1.629 -1.629 -1.504) 2.751 1.556 ( 1.629 1.629 -1.504) 2.751 1.583 ( -1.115 -1.115 -0.095) 1.580 1.583 ( 1.115 1.115 -0.095) 1.580 1.589 ( -1.172 -1.172 0.342) 1.692 1.589 ( 1.172 1.172 0.342) 1.692 1.612 ( -0.238 -0.238 1.532) 1.569 1.612 ( 0.238 0.238 1.532) 1.569 1.681 ( -0.104 -0.104 -0.984) 0.995 1.681 ( 0.104 0.104 -0.984) 0.995 1.700 ( -1.882 -1.882 1.106) 2.882 1.700 ( 1.882 1.882 1.106) 2.882 1.784 ( -0.809 -0.809 -2.469) 2.721 1.784 ( 0.809 0.809 -2.469) 2.721 1.827 ( -0.191 -0.191 2.143) 2.160 1.827 ( 0.191 0.191 2.143) 2.160 1.884 ( -1.276 -1.276 -2.887) 3.405 1.884 ( 1.276 1.276 -2.887) 3.405 1.919 ( -1.092 -1.092 1.001) 1.840 1.919 ( 1.092 1.092 1.001) 1.840 2.028 ( -0.391 -0.391 -0.414) 0.691 2.028 ( 0.391 0.391 -0.414) 0.691 2.040 ( -0.818 -0.818 0.451) 1.241 2.040 ( 0.818 0.818 0.451) 1.241 2.050 ( -0.042 -0.042 0.031) 0.067 2.050 ( 0.042 0.042 0.031) 0.067 2.056 ( -0.077 -0.077 0.514) 0.526 2.056 ( 0.077 0.077 0.514) 0.526 3.155 ( -0.236 -0.236 -0.335) 0.474 3.155 ( 0.236 0.236 -0.335) 0.474 3.161 ( -0.147 -0.147 0.329) 0.389 3.161 ( 0.147 0.147 0.329) 0.389 3.281 ( -0.140 -0.140 -0.070) 0.210 3.281 ( 0.140 0.140 -0.070) 0.210 3.283 ( -0.446 -0.446 0.084) 0.636 3.283 ( 0.446 0.446 0.084) 0.636 4.025 ( -0.046 -0.046 -0.278) 0.285 4.025 ( 0.046 0.046 -0.278) 0.285 4.029 ( -0.073 -0.073 0.016) 0.104 4.029 ( 0.073 0.073 0.016) 0.104 4.037 ( -0.158 -0.158 -0.057) 0.230 4.037 ( 0.158 0.158 -0.057) 0.230 4.041 ( -0.267 -0.267 0.298) 0.481 4.041 ( 0.267 0.267 0.298) 0.481 4.110 ( -0.011 -0.011 -0.252) 0.252 4.110 ( 0.011 0.011 -0.252) 0.252 4.115 ( -0.025 -0.025 0.255) 0.258 4.115 ( 0.025 0.025 0.255) 0.258 5.659 ( -0.125 -0.125 -0.009) 0.177 5.659 ( 0.125 0.125 -0.009) 0.177 5.659 ( -0.275 -0.275 0.008) 0.389 5.659 ( 0.275 0.275 0.008) 0.389 ======================= Grid point 22 (13/18) ======================= q-point: (-0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -0.000 -8.199 -8.311) 11.674 0.522 ( -0.000 -9.876 -6.189) 11.655 0.705 ( -0.000 0.442 4.752) 4.772 0.709 ( -0.000 -2.633 3.354) 4.264 0.788 ( -0.000 2.384 6.346) 6.779 0.796 ( 0.000 -5.058 -13.043) 13.990 0.818 ( 0.000 7.947 1.788) 8.146 0.862 ( -0.000 -1.588 2.921) 3.324 0.869 ( 0.000 1.513 0.987) 1.806 0.907 ( 0.000 -0.242 -0.359) 0.433 0.919 ( -0.000 0.493 2.325) 2.377 0.929 ( -0.000 0.545 1.413) 1.514 0.959 ( -0.000 0.649 1.493) 1.628 0.975 ( -0.000 -0.472 4.300) 4.326 1.032 ( -0.000 -1.570 5.439) 5.662 1.060 ( 0.000 1.139 -1.472) 1.861 1.067 ( 0.000 -0.081 -3.050) 3.051 1.098 ( -0.000 -1.783 -0.073) 1.784 1.105 ( 0.000 -1.073 -1.612) 1.936 1.114 ( 0.000 0.965 -0.370) 1.033 1.131 ( -0.000 -2.326 0.818) 2.466 1.148 ( 0.000 2.075 -0.968) 2.290 1.199 ( 0.000 3.276 -1.735) 3.707 1.213 ( -0.000 -1.804 -2.025) 2.712 1.220 ( 0.000 2.019 1.238) 2.369 1.250 ( 0.000 0.041 -4.063) 4.063 1.275 ( -0.000 -2.458 0.594) 2.529 1.297 ( 0.000 4.420 -0.289) 4.429 1.320 ( 0.000 0.194 -2.149) 2.158 1.330 ( -0.000 -0.968 0.605) 1.141 1.338 ( 0.000 -0.209 -1.663) 1.676 1.343 ( 0.000 -1.248 -1.745) 2.145 1.350 ( 0.000 1.347 0.058) 1.348 1.386 ( -0.000 -0.973 -0.240) 1.002 1.387 ( 0.000 0.769 0.149) 0.783 1.387 ( -0.000 -0.009 1.707) 1.707 1.404 ( 0.000 2.148 1.735) 2.761 1.413 ( -0.000 -1.881 -1.152) 2.206 1.422 ( -0.000 -0.513 0.362) 0.628 1.431 ( -0.000 0.621 1.348) 1.484 1.458 ( 0.000 0.344 -0.685) 0.766 1.470 ( -0.000 -2.062 1.953) 2.840 1.521 ( -0.000 0.002 2.901) 2.901 1.527 ( 0.000 2.782 -0.168) 2.788 1.534 ( -0.000 0.910 1.447) 1.709 1.579 ( 0.000 0.870 1.069) 1.378 1.582 ( 0.000 0.634 0.343) 0.721 1.607 ( -0.000 -1.251 1.795) 2.188 1.617 ( -0.000 -0.409 -0.089) 0.418 1.621 ( -0.000 0.003 0.757) 0.757 1.643 ( -0.000 0.261 0.815) 0.856 1.676 ( 0.000 0.696 -0.609) 0.925 1.689 ( 0.000 0.134 -0.649) 0.663 1.702 ( -0.000 0.222 1.775) 1.789 1.713 ( 0.000 1.354 -1.682) 2.159 1.736 ( -0.000 -0.545 1.935) 2.010 1.746 ( 0.000 1.635 0.275) 1.658 1.782 ( -0.000 -0.546 2.293) 2.357 1.817 ( -0.000 -2.789 0.377) 2.815 1.840 ( -0.000 -2.451 -1.181) 2.721 1.863 ( 0.000 0.187 -2.188) 2.196 1.918 ( 0.000 0.127 -1.670) 1.674 1.931 ( 0.000 1.107 -1.431) 1.810 1.960 ( 0.000 1.666 -1.584) 2.299 1.982 ( 0.000 0.239 -0.916) 0.946 2.003 ( 0.000 0.584 -2.576) 2.641 2.012 ( 0.000 -0.189 -0.686) 0.712 2.026 ( 0.000 1.111 -1.058) 1.534 2.035 ( 0.000 -0.024 -0.388) 0.388 2.044 ( -0.000 -1.336 0.072) 1.337 2.065 ( -0.000 -1.433 -0.400) 1.488 2.116 ( -0.000 0.116 4.069) 4.071 3.148 ( -0.000 -0.043 0.065) 0.078 3.158 ( 0.000 0.070 -0.753) 0.756 3.159 ( -0.000 -0.006 0.495) 0.495 3.171 ( 0.000 0.202 -0.103) 0.226 3.271 ( 0.000 -0.110 -0.579) 0.589 3.277 ( 0.000 0.135 -0.202) 0.243 3.289 ( -0.000 -0.130 0.097) 0.162 3.294 ( -0.000 0.189 0.660) 0.686 4.005 ( -0.000 -0.275 0.316) 0.419 4.008 ( -0.000 -0.438 0.340) 0.555 4.021 ( -0.000 -0.123 0.200) 0.235 4.024 ( -0.000 -0.511 -0.022) 0.511 4.042 ( 0.000 0.202 -0.587) 0.620 4.046 ( 0.000 -0.030 -0.486) 0.487 4.057 ( 0.000 0.365 0.137) 0.390 4.058 ( 0.000 0.393 0.303) 0.496 4.106 ( -0.000 -0.056 0.051) 0.076 4.109 ( -0.000 -0.064 0.220) 0.229 4.112 ( 0.000 0.028 -0.148) 0.151 4.115 ( 0.000 0.141 -0.091) 0.167 5.648 ( 0.000 -0.229 -0.340) 0.410 5.657 ( 0.000 0.125 -0.100) 0.160 5.663 ( -0.000 -0.026 0.427) 0.427 5.665 ( -0.000 0.021 0.182) 0.184 ======================= Grid point 26 (14/18) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 10.440 -0.000) 10.440 0.566 ( 0.000 12.068 -0.000) 12.068 0.750 ( -0.000 -6.759 0.000) 6.759 0.776 ( -0.000 -7.438 0.000) 7.438 0.785 ( -0.000 -6.447 0.000) 6.447 0.817 ( -0.000 -6.837 0.000) 6.837 0.825 ( -0.000 -2.328 0.000) 2.328 0.836 ( 0.000 7.974 -0.000) 7.974 0.856 ( -0.000 -0.346 0.000) 0.346 0.877 ( 0.000 5.954 -0.000) 5.954 0.937 ( -0.000 -1.168 0.000) 1.168 0.961 ( -0.000 -1.412 0.000) 1.412 0.970 ( -0.000 -2.308 0.000) 2.308 1.000 ( 0.000 4.178 -0.000) 4.178 1.017 ( -0.000 -1.074 0.000) 1.074 1.020 ( 0.000 0.997 -0.000) 0.997 1.049 ( -0.000 -0.700 0.000) 0.700 1.058 ( 0.000 0.479 -0.000) 0.479 1.102 ( 0.000 2.855 -0.000) 2.855 1.121 ( 0.000 0.221 -0.000) 0.221 1.149 ( -0.000 -0.800 0.000) 0.800 1.165 ( -0.000 -0.518 0.000) 0.518 1.193 ( -0.000 -0.450 0.000) 0.450 1.209 ( 0.000 0.754 -0.000) 0.754 1.209 ( -0.000 -4.420 0.000) 4.420 1.223 ( 0.000 2.627 -0.000) 2.627 1.263 ( 0.000 1.445 -0.000) 1.445 1.277 ( 0.000 1.768 -0.000) 1.768 1.298 ( 0.000 3.900 -0.000) 3.900 1.323 ( 0.000 0.087 -0.000) 0.087 1.353 ( -0.000 -1.966 0.000) 1.966 1.365 ( 0.000 0.956 -0.000) 0.956 1.379 ( -0.000 -0.764 0.000) 0.764 1.380 ( -0.000 -0.076 0.000) 0.076 1.387 ( -0.000 -2.459 0.000) 2.459 1.406 ( -0.000 -1.186 0.000) 1.186 1.420 ( -0.000 -1.030 0.000) 1.030 1.422 ( -0.000 -2.274 0.000) 2.274 1.442 ( -0.000 -0.856 0.000) 0.856 1.446 ( -0.000 -0.941 0.000) 0.941 1.460 ( 0.000 2.415 -0.000) 2.415 1.487 ( 0.000 0.334 -0.000) 0.334 1.518 ( -0.000 -3.203 0.000) 3.203 1.527 ( -0.000 -0.016 0.000) 0.016 1.537 ( 0.000 0.474 -0.000) 0.474 1.537 ( -0.000 -4.426 0.000) 4.426 1.583 ( -0.000 -1.637 0.000) 1.637 1.586 ( 0.000 3.896 -0.000) 3.896 1.597 ( 0.000 1.153 -0.000) 1.153 1.626 ( -0.000 -1.185 0.000) 1.185 1.643 ( -0.000 -2.493 0.000) 2.493 1.661 ( 0.000 2.635 -0.000) 2.635 1.687 ( -0.000 -0.277 0.000) 0.277 1.709 ( 0.000 1.103 -0.000) 1.103 1.717 ( -0.000 -0.830 0.000) 0.830 1.725 ( -0.000 -0.829 0.000) 0.829 1.746 ( -0.000 -4.046 0.000) 4.046 1.773 ( -0.000 -0.701 0.000) 0.701 1.842 ( 0.000 2.721 -0.000) 2.721 1.858 ( -0.000 -1.004 0.000) 1.004 1.882 ( -0.000 -0.959 0.000) 0.959 1.911 ( 0.000 1.056 -0.000) 1.056 1.936 ( 0.000 3.225 -0.000) 3.225 1.949 ( 0.000 0.732 -0.000) 0.732 1.955 ( 0.000 1.356 -0.000) 1.356 1.971 ( 0.000 3.153 -0.000) 3.153 1.992 ( 0.000 2.669 -0.000) 2.669 2.034 ( 0.000 0.934 -0.000) 0.934 2.043 ( 0.000 0.339 -0.000) 0.339 2.047 ( 0.000 0.132 -0.000) 0.132 2.065 ( 0.000 0.678 -0.000) 0.678 2.134 ( -0.000 -5.082 0.000) 5.082 3.144 ( 0.000 0.221 -0.000) 0.221 3.159 ( -0.000 -0.312 0.000) 0.312 3.160 ( 0.000 0.395 -0.000) 0.395 3.169 ( 0.000 0.053 -0.000) 0.053 3.270 ( 0.000 0.496 -0.000) 0.496 3.277 ( 0.000 0.198 -0.000) 0.198 3.286 ( -0.000 -0.191 0.000) 0.191 3.297 ( -0.000 -0.519 0.000) 0.519 4.009 ( -0.000 -0.330 0.000) 0.330 4.014 ( -0.000 -0.372 0.000) 0.372 4.022 ( -0.000 -0.048 0.000) 0.048 4.037 ( 0.000 0.688 -0.000) 0.688 4.038 ( 0.000 0.539 -0.000) 0.539 4.042 ( -0.000 -0.533 0.000) 0.533 4.047 ( -0.000 -0.039 0.000) 0.039 4.059 ( -0.000 -0.219 0.000) 0.219 4.106 ( -0.000 -0.004 0.000) 0.004 4.108 ( -0.000 -0.040 0.000) 0.040 4.111 ( 0.000 0.139 -0.000) 0.139 4.116 ( 0.000 0.022 -0.000) 0.022 5.650 ( 0.000 0.422 -0.000) 0.422 5.654 ( -0.000 -0.032 0.000) 0.032 5.663 ( -0.000 -0.338 0.000) 0.338 5.667 ( -0.000 -0.222 0.000) 0.222 ======================= Grid point 27 (15/18) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 2.791 -2.818 0.000) 3.966 0.614 ( 2.818 -2.791 0.000) 3.966 0.717 ( -4.904 -2.312 0.000) 5.421 0.717 ( 2.312 4.904 0.000) 5.421 0.742 ( 4.609 -4.621 0.000) 6.526 0.742 ( 4.621 -4.609 0.000) 6.526 0.801 ( -8.066 0.056 -0.000) 8.066 0.801 ( -0.056 8.066 -0.000) 8.066 0.893 ( 0.568 -0.678 0.000) 0.885 0.893 ( 0.678 -0.568 0.000) 0.885 0.918 ( 0.119 -0.291 0.000) 0.315 0.918 ( 0.291 -0.119 0.000) 0.315 0.964 ( -1.252 -1.311 0.000) 1.813 0.964 ( 1.311 1.252 0.000) 1.813 1.068 ( 2.535 -2.566 0.000) 3.607 1.068 ( 2.566 -2.535 0.000) 3.607 1.073 ( -1.968 -0.950 0.000) 2.186 1.073 ( 0.950 1.968 0.000) 2.186 1.094 ( -1.611 -0.051 0.000) 1.611 1.094 ( 0.051 1.611 0.000) 1.611 1.151 ( -1.292 -0.223 0.000) 1.311 1.151 ( 0.223 1.292 0.000) 1.311 1.220 ( -0.941 0.928 0.000) 1.322 1.220 ( -0.928 0.941 0.000) 1.322 1.260 ( -0.263 -2.455 0.000) 2.469 1.260 ( 2.455 0.263 0.000) 2.469 1.298 ( -3.104 -1.980 0.000) 3.682 1.298 ( 1.980 3.104 0.000) 3.682 1.330 ( -1.414 -0.772 0.000) 1.611 1.330 ( 0.772 1.414 0.000) 1.611 1.352 ( -0.045 -0.901 0.000) 0.902 1.352 ( 0.901 0.045 0.000) 0.902 1.364 ( -0.981 -1.583 0.000) 1.862 1.364 ( 1.583 0.981 0.000) 1.862 1.394 ( -1.349 0.142 0.000) 1.357 1.394 ( -0.142 1.349 0.000) 1.357 1.407 ( -0.589 -1.166 0.000) 1.306 1.407 ( 1.166 0.589 0.000) 1.306 1.423 ( 0.394 -0.557 0.000) 0.682 1.423 ( 0.557 -0.394 0.000) 0.682 1.467 ( 0.676 -0.678 0.000) 0.957 1.467 ( 0.678 -0.676 0.000) 0.957 1.484 ( -1.239 -1.296 0.000) 1.793 1.484 ( 1.296 1.239 0.000) 1.793 1.550 ( -0.702 0.154 0.000) 0.719 1.550 ( -0.154 0.702 0.000) 0.719 1.581 ( -1.118 -1.141 0.000) 1.598 1.581 ( 1.141 1.118 0.000) 1.598 1.595 ( -0.902 -0.293 0.000) 0.948 1.595 ( 0.293 0.902 0.000) 0.948 1.648 ( -0.408 -1.455 0.000) 1.511 1.648 ( 1.455 0.408 0.000) 1.511 1.686 ( -0.740 0.479 0.000) 0.882 1.686 ( -0.479 0.740 0.000) 0.882 1.711 ( -1.955 -0.106 0.000) 1.958 1.711 ( 0.106 1.955 0.000) 1.958 1.794 ( -2.173 -0.369 0.000) 2.205 1.794 ( 0.369 2.173 0.000) 2.205 1.803 ( 0.585 -1.007 0.000) 1.165 1.803 ( 1.007 -0.585 0.000) 1.165 1.932 ( -0.401 -1.788 0.000) 1.833 1.932 ( 1.788 0.401 0.000) 1.833 1.945 ( -1.836 1.290 0.000) 2.244 1.945 ( -1.290 1.836 0.000) 2.244 2.016 ( 0.043 -1.463 0.000) 1.464 2.016 ( 1.463 -0.043 0.000) 1.464 2.032 ( -0.605 -0.921 0.000) 1.102 2.032 ( 0.921 0.605 0.000) 1.102 2.047 ( -0.438 0.008 0.000) 0.438 2.047 ( -0.008 0.438 0.000) 0.438 2.053 ( -0.514 -0.057 0.000) 0.517 2.053 ( 0.057 0.514 0.000) 0.517 3.151 ( -0.119 -0.138 0.000) 0.182 3.151 ( 0.138 0.119 0.000) 0.182 3.167 ( -0.160 0.088 0.000) 0.182 3.167 ( -0.088 0.160 0.000) 0.182 3.281 ( -0.058 0.009 0.000) 0.058 3.281 ( -0.009 0.058 0.000) 0.058 3.283 ( -0.297 -0.305 0.000) 0.425 3.283 ( 0.305 0.297 0.000) 0.425 4.007 ( 0.250 -0.407 0.000) 0.478 4.007 ( 0.407 -0.250 0.000) 0.478 4.026 ( 0.076 -0.610 0.000) 0.615 4.026 ( 0.610 -0.076 0.000) 0.615 4.047 ( -0.547 0.342 -0.000) 0.646 4.047 ( -0.342 0.547 -0.000) 0.646 4.050 ( -0.399 -0.120 0.000) 0.417 4.050 ( 0.120 0.399 0.000) 0.417 4.107 ( 0.028 -0.043 0.000) 0.051 4.107 ( 0.043 -0.028 0.000) 0.051 4.115 ( -0.013 -0.099 0.000) 0.100 4.115 ( 0.099 0.013 0.000) 0.100 5.656 ( 0.072 -0.133 0.000) 0.151 5.656 ( 0.133 -0.072 0.000) 0.151 5.660 ( -0.208 -0.140 0.000) 0.251 5.660 ( 0.140 0.208 0.000) 0.251 ======================= Grid point 35 (16/18) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 0.000 -10.357) 10.357 0.389 ( 0.000 0.000 -10.357) 10.357 0.680 ( -0.000 -0.000 5.309) 5.309 0.680 ( -0.000 -0.000 5.309) 5.309 0.738 ( 0.000 0.000 -18.131) 18.131 0.841 ( -0.000 -0.000 5.182) 5.182 0.841 ( -0.000 -0.000 5.182) 5.182 0.891 ( -0.000 -0.000 0.646) 0.646 0.891 ( -0.000 -0.000 0.646) 0.646 0.934 ( -0.000 -0.000 1.644) 1.644 0.934 ( -0.000 -0.000 1.469) 1.469 0.934 ( -0.000 -0.000 4.623) 4.623 0.979 ( -0.000 -0.000 2.200) 2.200 0.979 ( -0.000 -0.000 2.200) 2.200 0.999 ( -0.000 -0.000 7.006) 7.006 1.064 ( -0.000 -0.000 1.002) 1.002 1.072 ( -0.000 -0.000 1.911) 1.911 1.093 ( 0.000 0.000 -3.422) 3.422 1.093 ( 0.000 0.000 -3.422) 3.422 1.096 ( -0.000 -0.000 1.698) 1.698 1.112 ( 0.000 0.000 -1.846) 1.846 1.147 ( -0.000 -0.000 0.686) 0.686 1.194 ( 0.000 0.000 -2.131) 2.131 1.235 ( 0.000 0.000 -1.340) 1.340 1.235 ( 0.000 0.000 -1.340) 1.340 1.259 ( 0.000 0.000 -2.292) 2.292 1.259 ( 0.000 0.000 -2.292) 2.292 1.264 ( 0.000 0.000 -3.039) 3.039 1.313 ( 0.000 0.000 -0.705) 0.705 1.336 ( 0.000 0.000 -1.520) 1.520 1.337 ( 0.000 0.000 -2.734) 2.734 1.337 ( 0.000 0.000 -2.734) 2.734 1.352 ( -0.000 -0.000 3.960) 3.960 1.380 ( -0.000 -0.000 0.672) 0.672 1.393 ( -0.000 -0.000 1.129) 1.129 1.394 ( -0.000 -0.000 2.168) 2.168 1.424 ( 0.000 0.000 -0.640) 0.640 1.426 ( -0.000 -0.000 0.320) 0.320 1.430 ( -0.000 -0.000 0.434) 0.434 1.430 ( -0.000 -0.000 0.434) 0.434 1.453 ( -0.000 -0.000 0.968) 0.968 1.453 ( -0.000 -0.000 0.968) 0.968 1.558 ( -0.000 -0.000 3.474) 3.474 1.558 ( -0.000 -0.000 3.474) 3.474 1.561 ( 0.000 0.000 -1.459) 1.459 1.582 ( -0.000 -0.000 0.073) 0.073 1.591 ( -0.000 -0.000 0.326) 0.326 1.596 ( -0.000 -0.000 0.479) 0.479 1.596 ( -0.000 -0.000 0.479) 0.479 1.654 ( -0.000 -0.000 1.198) 1.198 1.654 ( -0.000 -0.000 1.198) 1.198 1.691 ( 0.000 0.000 -0.059) 0.059 1.691 ( 0.000 0.000 -0.059) 0.059 1.715 ( 0.000 0.000 -0.879) 0.879 1.718 ( 0.000 0.000 -2.310) 2.310 1.718 ( -0.000 -0.000 2.430) 2.430 1.751 ( 0.000 0.000 -0.569) 0.569 1.768 ( -0.000 -0.000 0.132) 0.132 1.768 ( -0.000 -0.000 0.132) 0.132 1.804 ( -0.000 -0.000 3.883) 3.883 1.864 ( 0.000 0.000 -2.314) 2.314 1.924 ( -0.000 -0.000 1.104) 1.104 1.947 ( 0.000 0.000 -2.066) 2.066 1.947 ( 0.000 0.000 -2.066) 2.066 1.998 ( 0.000 0.000 -0.004) 0.004 1.998 ( 0.000 0.000 -0.004) 0.004 2.015 ( 0.000 0.000 -1.811) 1.811 2.039 ( 0.000 0.000 -2.078) 2.078 2.044 ( 0.000 0.000 -1.173) 1.173 2.044 ( 0.000 0.000 -1.173) 1.173 2.054 ( 0.000 0.000 -1.680) 1.680 2.104 ( -0.000 -0.000 3.510) 3.510 3.147 ( 0.000 0.000 -0.046) 0.046 3.159 ( 0.000 0.000 -0.846) 0.846 3.160 ( -0.000 -0.000 0.592) 0.592 3.173 ( 0.000 0.000 -0.077) 0.077 3.270 ( 0.000 0.000 -0.674) 0.674 3.278 ( 0.000 0.000 -0.317) 0.317 3.288 ( -0.000 -0.000 0.234) 0.234 3.296 ( -0.000 -0.000 0.757) 0.757 4.002 ( -0.000 -0.000 0.260) 0.260 4.002 ( -0.000 -0.000 0.260) 0.260 4.019 ( -0.000 -0.000 0.213) 0.213 4.019 ( -0.000 -0.000 0.213) 0.213 4.044 ( 0.000 0.000 -0.724) 0.724 4.044 ( 0.000 0.000 -0.724) 0.724 4.062 ( -0.000 -0.000 0.297) 0.297 4.062 ( -0.000 -0.000 0.297) 0.297 4.105 ( -0.000 -0.000 0.029) 0.029 4.109 ( -0.000 -0.000 0.207) 0.207 4.112 ( 0.000 0.000 -0.193) 0.193 4.118 ( -0.000 -0.000 0.108) 0.108 5.645 ( 0.000 0.000 -0.399) 0.399 5.657 ( 0.000 0.000 -0.160) 0.160 5.662 ( -0.000 -0.000 0.518) 0.518 5.666 ( -0.000 -0.000 0.279) 0.279 ======================= Grid point 40 (17/18) ======================= q-point: ( 0.37 0.62 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -0.000 -6.276 0.000) 6.276 0.596 ( -0.000 -5.736 0.000) 5.736 0.655 ( -0.000 -5.038 0.000) 5.038 0.670 ( -0.000 -6.155 0.000) 6.155 0.696 ( 0.000 6.698 -0.000) 6.698 0.797 ( 0.000 3.381 -0.000) 3.381 0.800 ( 0.000 4.742 -0.000) 4.742 0.880 ( 0.000 0.526 -0.000) 0.526 0.891 ( 0.000 2.029 -0.000) 2.029 0.916 ( -0.000 -0.503 0.000) 0.503 0.918 ( -0.000 -0.783 0.000) 0.783 0.922 ( -0.000 -0.342 0.000) 0.342 0.934 ( -0.000 -0.569 0.000) 0.569 0.983 ( -0.000 -2.577 0.000) 2.577 1.000 ( -0.000 -1.525 0.000) 1.525 1.034 ( -0.000 -2.787 0.000) 2.787 1.098 ( -0.000 -1.944 0.000) 1.944 1.104 ( -0.000 -2.429 0.000) 2.429 1.107 ( 0.000 2.625 -0.000) 2.625 1.116 ( -0.000 -2.168 0.000) 2.168 1.136 ( -0.000 -0.660 0.000) 0.660 1.159 ( 0.000 2.564 -0.000) 2.564 1.175 ( 0.000 3.799 -0.000) 3.799 1.242 ( -0.000 -1.743 0.000) 1.743 1.247 ( 0.000 2.889 -0.000) 2.889 1.264 ( -0.000 -3.361 0.000) 3.361 1.289 ( 0.000 8.324 -0.000) 8.324 1.300 ( -0.000 -2.246 0.000) 2.246 1.313 ( 0.000 1.042 -0.000) 1.042 1.321 ( 0.000 1.761 -0.000) 1.761 1.341 ( 0.000 0.551 -0.000) 0.551 1.361 ( 0.000 0.303 -0.000) 0.303 1.364 ( -0.000 -0.707 0.000) 0.707 1.378 ( 0.000 1.101 -0.000) 1.101 1.382 ( -0.000 -1.600 0.000) 1.600 1.392 ( -0.000 -0.827 0.000) 0.827 1.393 ( 0.000 1.946 -0.000) 1.946 1.409 ( -0.000 -2.420 0.000) 2.420 1.411 ( 0.000 0.586 -0.000) 0.586 1.441 ( -0.000 -3.714 0.000) 3.714 1.461 ( 0.000 0.382 -0.000) 0.382 1.465 ( -0.000 -0.782 0.000) 0.782 1.469 ( -0.000 -0.923 0.000) 0.923 1.517 ( 0.000 1.925 -0.000) 1.925 1.551 ( 0.000 2.403 -0.000) 2.403 1.559 ( 0.000 1.775 -0.000) 1.775 1.579 ( 0.000 0.490 -0.000) 0.490 1.595 ( -0.000 -1.103 0.000) 1.103 1.610 ( -0.000 -0.120 0.000) 0.120 1.628 ( 0.000 1.079 -0.000) 1.079 1.635 ( -0.000 -1.877 0.000) 1.877 1.670 ( 0.000 0.387 -0.000) 0.387 1.699 ( -0.000 -0.095 0.000) 0.095 1.703 ( 0.000 1.231 -0.000) 1.231 1.703 ( -0.000 -0.558 0.000) 0.558 1.729 ( 0.000 1.704 -0.000) 1.704 1.742 ( 0.000 1.594 -0.000) 1.594 1.756 ( -0.000 -0.830 0.000) 0.830 1.815 ( -0.000 -2.899 0.000) 2.899 1.848 ( -0.000 -2.589 0.000) 2.589 1.881 ( 0.000 0.911 -0.000) 0.911 1.941 ( -0.000 -3.163 0.000) 3.163 1.947 ( 0.000 1.659 -0.000) 1.659 1.979 ( 0.000 0.626 -0.000) 0.626 1.989 ( 0.000 1.386 -0.000) 1.386 2.010 ( -0.000 -0.198 0.000) 0.198 2.036 ( -0.000 -0.263 0.000) 0.263 2.037 ( 0.000 1.575 -0.000) 1.575 2.037 ( 0.000 0.103 -0.000) 0.103 2.050 ( 0.000 0.838 -0.000) 0.838 2.059 ( -0.000 -0.586 0.000) 0.586 2.071 ( -0.000 -0.177 0.000) 0.177 3.149 ( 0.000 0.197 -0.000) 0.197 3.153 ( -0.000 -0.211 0.000) 0.211 3.167 ( 0.000 0.276 -0.000) 0.276 3.170 ( 0.000 0.055 -0.000) 0.055 3.280 ( 0.000 0.351 -0.000) 0.351 3.281 ( 0.000 0.164 -0.000) 0.164 3.283 ( -0.000 -0.080 0.000) 0.080 3.287 ( -0.000 -0.365 0.000) 0.365 4.002 ( -0.000 -0.252 0.000) 0.252 4.004 ( -0.000 -0.423 0.000) 0.423 4.019 ( -0.000 -0.155 0.000) 0.155 4.025 ( -0.000 -0.698 0.000) 0.698 4.049 ( 0.000 0.414 -0.000) 0.414 4.051 ( 0.000 0.543 -0.000) 0.543 4.053 ( 0.000 0.315 -0.000) 0.315 4.055 ( -0.000 -0.157 0.000) 0.157 4.106 ( -0.000 -0.018 0.000) 0.018 4.107 ( -0.000 -0.073 0.000) 0.073 4.114 ( 0.000 0.129 -0.000) 0.129 4.116 ( -0.000 -0.032 0.000) 0.032 5.654 ( -0.000 -0.032 0.000) 0.032 5.656 ( -0.000 -0.251 0.000) 0.251 5.658 ( 0.000 0.282 -0.000) 0.282 5.663 ( -0.000 -0.167 0.000) 0.167 ======================= Grid point 54 (18/18) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 0.000 -0.000) 0.000 0.519 ( 0.000 0.000 -0.000) 0.000 0.599 ( 0.000 0.000 -0.000) 0.000 0.599 ( 0.000 0.000 -0.000) 0.000 0.787 ( 0.000 0.000 -0.000) 0.000 0.787 ( 0.000 0.000 -0.000) 0.000 0.891 ( 0.000 0.000 -0.000) 0.000 0.891 ( 0.000 0.000 -0.000) 0.000 0.906 ( 0.000 0.000 -2.166) 2.166 0.906 ( -0.000 -0.000 2.166) 2.166 0.919 ( 0.000 0.000 -0.000) 0.000 0.919 ( 0.000 0.000 -0.000) 0.000 0.955 ( 0.000 0.000 -0.000) 0.000 0.955 ( 0.000 0.000 -0.000) 0.000 0.982 ( 0.000 0.000 -9.738) 9.738 0.982 ( -0.000 -0.000 9.738) 9.738 1.072 ( 0.000 0.000 -1.108) 1.108 1.072 ( -0.000 -0.000 1.108) 1.108 1.133 ( 0.000 0.000 -0.862) 0.862 1.133 ( -0.000 -0.000 0.862) 0.862 1.135 ( 0.000 0.000 -0.000) 0.000 1.135 ( 0.000 0.000 -0.000) 0.000 1.212 ( 0.000 0.000 -0.000) 0.000 1.212 ( 0.000 0.000 -0.000) 0.000 1.257 ( 0.000 0.000 -5.454) 5.454 1.257 ( -0.000 -0.000 5.454) 5.454 1.307 ( 0.000 0.000 -1.668) 1.668 1.307 ( -0.000 -0.000 1.668) 1.668 1.333 ( -0.000 -0.000 0.000) 0.000 1.333 ( -0.000 -0.000 0.000) 0.000 1.350 ( 0.000 0.000 -0.000) 0.000 1.350 ( 0.000 0.000 -0.000) 0.000 1.359 ( 0.000 0.000 -1.195) 1.195 1.359 ( -0.000 -0.000 1.195) 1.195 1.382 ( 0.000 0.000 -0.103) 0.103 1.382 ( -0.000 -0.000 0.103) 0.103 1.398 ( 0.000 0.000 -0.000) 0.000 1.398 ( 0.000 0.000 -0.000) 0.000 1.423 ( 0.000 0.000 -0.073) 0.073 1.423 ( -0.000 -0.000 0.073) 0.073 1.460 ( 0.000 0.000 -0.000) 0.000 1.460 ( 0.000 0.000 -0.000) 0.000 1.529 ( 0.000 0.000 -0.000) 0.000 1.529 ( 0.000 0.000 -0.000) 0.000 1.583 ( 0.000 0.000 -0.174) 0.174 1.583 ( -0.000 -0.000 0.174) 0.174 1.585 ( 0.000 0.000 -0.000) 0.000 1.585 ( 0.000 0.000 -0.000) 0.000 1.639 ( 0.000 0.000 -0.000) 0.000 1.639 ( 0.000 0.000 -0.000) 0.000 1.647 ( 0.000 0.000 -5.874) 5.874 1.647 ( -0.000 -0.000 5.874) 5.874 1.697 ( 0.000 0.000 -0.000) 0.000 1.697 ( 0.000 0.000 -0.000) 0.000 1.744 ( 0.000 0.000 -2.608) 2.608 1.744 ( -0.000 -0.000 2.608) 2.608 1.747 ( 0.000 0.000 -1.070) 1.070 1.747 ( -0.000 -0.000 1.070) 1.070 1.766 ( 0.000 0.000 -0.000) 0.000 1.766 ( 0.000 0.000 -0.000) 0.000 1.900 ( 0.000 0.000 -1.774) 1.774 1.900 ( -0.000 -0.000 1.774) 1.774 1.968 ( 0.000 0.000 -0.000) 0.000 1.968 ( 0.000 0.000 -0.000) 0.000 1.996 ( 0.000 0.000 -0.000) 0.000 1.996 ( 0.000 0.000 -0.000) 0.000 2.052 ( 0.000 0.000 -2.561) 2.561 2.052 ( -0.000 -0.000 2.561) 2.561 2.055 ( 0.000 0.000 -0.000) 0.000 2.055 ( 0.000 0.000 -0.000) 0.000 2.063 ( 0.000 0.000 -0.554) 0.554 2.063 ( -0.000 -0.000 0.554) 0.554 3.151 ( 0.000 0.000 -0.379) 0.379 3.151 ( -0.000 -0.000 0.379) 0.379 3.171 ( 0.000 0.000 -0.447) 0.447 3.171 ( -0.000 -0.000 0.447) 0.447 3.282 ( 0.000 0.000 -0.812) 0.812 3.282 ( -0.000 -0.000 0.812) 0.812 3.283 ( 0.000 0.000 -0.336) 0.336 3.283 ( -0.000 -0.000 0.336) 0.336 3.999 ( 0.000 0.000 -0.000) 0.000 3.999 ( 0.000 0.000 -0.000) 0.000 4.017 ( 0.000 0.000 -0.000) 0.000 4.017 ( 0.000 0.000 -0.000) 0.000 4.053 ( 0.000 0.000 -0.000) 0.000 4.053 ( 0.000 0.000 -0.000) 0.000 4.057 ( 0.000 0.000 -0.000) 0.000 4.057 ( 0.000 0.000 -0.000) 0.000 4.106 ( 0.000 0.000 -0.098) 0.098 4.106 ( -0.000 -0.000 0.098) 0.098 4.115 ( 0.000 0.000 -0.177) 0.177 4.115 ( -0.000 -0.000 0.177) 0.177 5.653 ( 0.000 0.000 -0.531) 0.531 5.653 ( -0.000 -0.000 0.531) 0.531 5.661 ( 0.000 0.000 -0.259) 0.259 5.661 ( -0.000 -0.000 0.259) 0.259 =================== 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 3/9216 10.0 10.893 10.893 10.476 -0.000 -0.000 0.000 3/9216 20.0 2.441 2.441 2.297 -0.000 -0.000 0.000 3/9216 30.0 1.329 1.329 1.263 -0.000 -0.000 0.000 3/9216 40.0 0.926 0.926 0.884 -0.000 -0.000 0.000 3/9216 50.0 0.716 0.716 0.685 -0.000 -0.000 0.000 3/9216 60.0 0.586 0.586 0.561 -0.000 -0.000 0.000 3/9216 70.0 0.496 0.496 0.476 -0.000 -0.000 0.000 3/9216 80.0 0.431 0.431 0.414 -0.000 -0.000 0.000 3/9216 90.0 0.381 0.381 0.366 -0.000 -0.000 0.000 3/9216 100.0 0.342 0.342 0.329 -0.000 -0.000 0.000 3/9216 110.0 0.310 0.310 0.298 -0.000 -0.000 0.000 3/9216 120.0 0.284 0.284 0.273 -0.000 -0.000 0.000 3/9216 130.0 0.262 0.262 0.252 -0.000 -0.000 0.000 3/9216 140.0 0.243 0.243 0.233 -0.000 -0.000 0.000 3/9216 150.0 0.226 0.226 0.218 -0.000 -0.000 0.000 3/9216 160.0 0.212 0.212 0.204 -0.000 -0.000 0.000 3/9216 170.0 0.199 0.199 0.192 -0.000 -0.000 0.000 3/9216 180.0 0.188 0.188 0.181 -0.000 -0.000 0.000 3/9216 190.0 0.178 0.178 0.171 -0.000 -0.000 0.000 3/9216 200.0 0.169 0.169 0.163 -0.000 -0.000 0.000 3/9216 210.0 0.161 0.161 0.155 -0.000 -0.000 0.000 3/9216 220.0 0.154 0.154 0.148 -0.000 -0.000 0.000 3/9216 230.0 0.147 0.147 0.142 -0.000 -0.000 0.000 3/9216 240.0 0.141 0.141 0.136 -0.000 -0.000 0.000 3/9216 250.0 0.135 0.135 0.130 -0.000 -0.000 0.000 3/9216 260.0 0.130 0.130 0.125 -0.000 -0.000 0.000 3/9216 270.0 0.125 0.125 0.121 -0.000 -0.000 0.000 3/9216 280.0 0.121 0.121 0.116 -0.000 -0.000 0.000 3/9216 290.0 0.117 0.117 0.112 -0.000 -0.000 0.000 3/9216 300.0 0.113 0.113 0.108 -0.000 -0.000 0.000 3/9216 310.0 0.109 0.109 0.105 -0.000 -0.000 0.000 3/9216 320.0 0.106 0.106 0.102 -0.000 -0.000 0.000 3/9216 330.0 0.102 0.102 0.099 -0.000 -0.000 0.000 3/9216 340.0 0.099 0.099 0.096 -0.000 -0.000 0.000 3/9216 350.0 0.097 0.097 0.093 -0.000 -0.000 0.000 3/9216 360.0 0.094 0.094 0.090 -0.000 -0.000 0.000 3/9216 370.0 0.091 0.091 0.088 -0.000 -0.000 0.000 3/9216 380.0 0.089 0.089 0.086 -0.000 -0.000 0.000 3/9216 390.0 0.087 0.087 0.083 -0.000 -0.000 0.000 3/9216 400.0 0.085 0.085 0.081 -0.000 -0.000 0.000 3/9216 410.0 0.082 0.082 0.079 -0.000 -0.000 0.000 3/9216 420.0 0.080 0.080 0.077 -0.000 -0.000 0.000 3/9216 430.0 0.079 0.079 0.076 -0.000 -0.000 0.000 3/9216 440.0 0.077 0.077 0.074 -0.000 -0.000 0.000 3/9216 450.0 0.075 0.075 0.072 -0.000 -0.000 0.000 3/9216 460.0 0.073 0.073 0.071 -0.000 -0.000 0.000 3/9216 470.0 0.072 0.072 0.069 -0.000 -0.000 0.000 3/9216 480.0 0.070 0.070 0.068 -0.000 -0.000 0.000 3/9216 490.0 0.069 0.069 0.066 -0.000 -0.000 0.000 3/9216 500.0 0.068 0.068 0.065 -0.000 -0.000 0.000 3/9216 510.0 0.066 0.066 0.064 -0.000 -0.000 0.000 3/9216 520.0 0.065 0.065 0.063 -0.000 -0.000 0.000 3/9216 530.0 0.064 0.064 0.061 -0.000 -0.000 0.000 3/9216 540.0 0.063 0.063 0.060 -0.000 -0.000 0.000 3/9216 550.0 0.061 0.061 0.059 -0.000 -0.000 0.000 3/9216 560.0 0.060 0.060 0.058 -0.000 -0.000 0.000 3/9216 570.0 0.059 0.059 0.057 -0.000 -0.000 0.000 3/9216 580.0 0.058 0.058 0.056 -0.000 -0.000 0.000 3/9216 590.0 0.057 0.057 0.055 -0.000 -0.000 0.000 3/9216 600.0 0.056 0.056 0.054 -0.000 -0.000 0.000 3/9216 610.0 0.055 0.055 0.053 -0.000 -0.000 0.000 3/9216 620.0 0.055 0.055 0.052 -0.000 -0.000 0.000 3/9216 630.0 0.054 0.054 0.052 -0.000 -0.000 0.000 3/9216 640.0 0.053 0.053 0.051 -0.000 -0.000 0.000 3/9216 650.0 0.052 0.052 0.050 -0.000 -0.000 0.000 3/9216 660.0 0.051 0.051 0.049 -0.000 -0.000 0.000 3/9216 670.0 0.050 0.050 0.049 -0.000 -0.000 0.000 3/9216 680.0 0.050 0.050 0.048 -0.000 -0.000 0.000 3/9216 690.0 0.049 0.049 0.047 -0.000 -0.000 0.000 3/9216 700.0 0.048 0.048 0.046 -0.000 -0.000 0.000 3/9216 710.0 0.048 0.048 0.046 -0.000 -0.000 0.000 3/9216 720.0 0.047 0.047 0.045 -0.000 -0.000 0.000 3/9216 730.0 0.046 0.046 0.045 -0.000 -0.000 0.000 3/9216 740.0 0.046 0.046 0.044 -0.000 -0.000 0.000 3/9216 750.0 0.045 0.045 0.043 -0.000 -0.000 0.000 3/9216 760.0 0.044 0.044 0.043 -0.000 -0.000 0.000 3/9216 770.0 0.044 0.044 0.042 -0.000 -0.000 0.000 3/9216 780.0 0.043 0.043 0.042 -0.000 -0.000 0.000 3/9216 790.0 0.043 0.043 0.041 -0.000 -0.000 0.000 3/9216 800.0 0.042 0.042 0.041 -0.000 -0.000 0.000 3/9216 810.0 0.042 0.042 0.040 -0.000 -0.000 0.000 3/9216 820.0 0.041 0.041 0.040 -0.000 -0.000 0.000 3/9216 830.0 0.041 0.041 0.039 -0.000 -0.000 0.000 3/9216 840.0 0.040 0.040 0.039 -0.000 -0.000 0.000 3/9216 850.0 0.040 0.040 0.038 -0.000 -0.000 0.000 3/9216 860.0 0.039 0.039 0.038 -0.000 -0.000 0.000 3/9216 870.0 0.039 0.039 0.037 -0.000 -0.000 0.000 3/9216 880.0 0.038 0.038 0.037 -0.000 -0.000 0.000 3/9216 890.0 0.038 0.038 0.037 -0.000 -0.000 0.000 3/9216 900.0 0.038 0.038 0.036 -0.000 -0.000 0.000 3/9216 910.0 0.037 0.037 0.036 -0.000 -0.000 0.000 3/9216 920.0 0.037 0.037 0.035 -0.000 -0.000 0.000 3/9216 930.0 0.036 0.036 0.035 -0.000 -0.000 0.000 3/9216 940.0 0.036 0.036 0.035 -0.000 -0.000 0.000 3/9216 950.0 0.036 0.036 0.034 -0.000 -0.000 0.000 3/9216 960.0 0.035 0.035 0.034 -0.000 -0.000 0.000 3/9216 970.0 0.035 0.035 0.034 -0.000 -0.000 0.000 3/9216 980.0 0.035 0.035 0.033 -0.000 -0.000 0.000 3/9216 990.0 0.034 0.034 0.033 -0.000 -0.000 0.000 3/9216 1000.0 0.034 0.034 0.033 -0.000 -0.000 0.000 3/9216 Thermal conductivity related properties were written into "kappa-m1424.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:53:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|