----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:52:03]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_132 (213) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.243957390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.243957390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.243957390000000 Atomic positions (fractional): *1 Na 0.10721323662557 0.87500000000000 0.64278676337443 22.990 2 Na 0.12500000000000 0.14278676337443 0.39278676337443 22.990 *3 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 4 Na 0.14278676337443 0.39278676337443 0.12500000000000 22.990 5 Na 0.35721323662557 0.60721323662557 0.62500000000000 22.990 6 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 7 Na 0.37500000000000 0.85721323662557 0.89278676337443 22.990 8 Na 0.39278676337443 0.12500000000000 0.14278676337443 22.990 9 Na 0.60721323662557 0.62500000000000 0.35721323662557 22.990 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 11 Na 0.62500000000000 0.35721323662557 0.60721323662557 22.990 12 Na 0.64278676337443 0.10721323662557 0.87500000000000 22.990 13 Na 0.85721323662557 0.89278676337443 0.37500000000000 22.990 14 Na 0.87500000000000 0.64278676337443 0.10721323662557 22.990 15 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 16 Na 0.89278676337443 0.37500000000000 0.85721323662557 22.990 *17 O 0.09165791524108 0.63406881189667 0.59633572494276 15.999 18 O 0.09633572494277 0.40834208475892 0.36593118810333 15.999 19 O 0.11593118810333 0.65834208475892 0.15366427505724 15.999 *20 O 0.11950398594825 0.11950398594825 0.11950398594825 15.999 21 O 0.13049601405175 0.86950398594825 0.36950398594825 15.999 22 O 0.13406881189667 0.90366427505724 0.90834208475892 15.999 23 O 0.15366427505724 0.11593118810333 0.65834208475892 15.999 24 O 0.15834208475892 0.34633572494276 0.88406881189667 15.999 25 O 0.34165791524108 0.65366427505724 0.38406881189667 15.999 26 O 0.34633572494276 0.88406881189667 0.15834208475892 15.999 27 O 0.36593118810333 0.09633572494277 0.40834208475892 15.999 28 O 0.36950398594825 0.13049601405175 0.86950398594825 15.999 29 O 0.38049601405175 0.88049601405175 0.61950398594825 15.999 30 O 0.38406881189667 0.34165791524108 0.65366427505724 15.999 31 O 0.40366427505724 0.59165791524108 0.86593118810333 15.999 32 O 0.40834208475892 0.36593118810333 0.09633572494277 15.999 33 O 0.59165791524108 0.86593118810333 0.40366427505724 15.999 34 O 0.59633572494276 0.09165791524108 0.63406881189667 15.999 35 O 0.61593118810333 0.84165791524108 0.84633572494276 15.999 36 O 0.61950398594825 0.38049601405175 0.88049601405175 15.999 37 O 0.63049601405175 0.63049601405175 0.63049601405175 15.999 38 O 0.63406881189667 0.59633572494276 0.09165791524108 15.999 39 O 0.65366427505724 0.38406881189667 0.34165791524108 15.999 40 O 0.65834208475892 0.15366427505724 0.11593118810333 15.999 41 O 0.84165791524108 0.84633572494276 0.61593118810333 15.999 42 O 0.84633572494276 0.61593118810333 0.84165791524108 15.999 43 O 0.86593118810333 0.40366427505724 0.59165791524108 15.999 44 O 0.86950398594825 0.36950398594825 0.13049601405175 15.999 45 O 0.88049601405175 0.61950398594825 0.38049601405175 15.999 46 O 0.88406881189667 0.15834208475892 0.34633572494276 15.999 47 O 0.90366427505724 0.90834208475892 0.13406881189667 15.999 48 O 0.90834208475892 0.13406881189667 0.90366427505724 15.999 *49 Sn 0.11811207820477 0.63188792179523 0.37500000000000 118.710 50 Sn 0.12500000000000 0.88188792179523 0.13188792179523 118.710 51 Sn 0.13188792179523 0.12500000000000 0.88188792179523 118.710 52 Sn 0.36811207820477 0.87500000000000 0.38188792179523 118.710 53 Sn 0.37500000000000 0.11811207820477 0.63188792179523 118.710 54 Sn 0.38188792179523 0.36811207820477 0.87500000000000 118.710 55 Sn 0.61811207820477 0.86811207820477 0.62500000000000 118.710 56 Sn 0.62500000000000 0.61811207820477 0.86811207820477 118.710 57 Sn 0.63188792179523 0.37500000000000 0.11811207820477 118.710 58 Sn 0.86811207820477 0.62500000000000 0.61811207820477 118.710 59 Sn 0.87500000000000 0.38188792179523 0.36811207820477 118.710 60 Sn 0.88188792179523 0.13188792179523 0.12500000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.243957390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.243957390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.243957390000000 Atomic positions (fractional): *1 Na 0.10721323662557 0.87500000000000 0.64278676337443 22.990 > 1 2 Na 0.12500000000000 0.14278676337443 0.39278676337443 22.990 > 2 *3 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 3 4 Na 0.14278676337443 0.39278676337443 0.12500000000000 22.990 > 4 5 Na 0.35721323662557 0.60721323662557 0.62500000000000 22.990 > 5 6 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 6 7 Na 0.37500000000000 0.85721323662557 0.89278676337443 22.990 > 7 8 Na 0.39278676337443 0.12500000000000 0.14278676337443 22.990 > 8 9 Na 0.60721323662557 0.62500000000000 0.35721323662557 22.990 > 9 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 10 11 Na 0.62500000000000 0.35721323662557 0.60721323662557 22.990 > 11 12 Na 0.64278676337443 0.10721323662557 0.87500000000000 22.990 > 12 13 Na 0.85721323662557 0.89278676337443 0.37500000000000 22.990 > 13 14 Na 0.87500000000000 0.64278676337443 0.10721323662557 22.990 > 14 15 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 15 16 Na 0.89278676337443 0.37500000000000 0.85721323662557 22.990 > 16 *17 O 0.09165791524108 0.63406881189667 0.59633572494276 15.999 > 17 18 O 0.09633572494277 0.40834208475892 0.36593118810333 15.999 > 18 19 O 0.11593118810333 0.65834208475892 0.15366427505724 15.999 > 19 *20 O 0.11950398594825 0.11950398594825 0.11950398594825 15.999 > 20 21 O 0.13049601405175 0.86950398594825 0.36950398594825 15.999 > 21 22 O 0.13406881189667 0.90366427505724 0.90834208475892 15.999 > 22 23 O 0.15366427505724 0.11593118810333 0.65834208475892 15.999 > 23 24 O 0.15834208475892 0.34633572494276 0.88406881189667 15.999 > 24 25 O 0.34165791524108 0.65366427505724 0.38406881189667 15.999 > 25 26 O 0.34633572494276 0.88406881189667 0.15834208475892 15.999 > 26 27 O 0.36593118810333 0.09633572494277 0.40834208475892 15.999 > 27 28 O 0.36950398594825 0.13049601405175 0.86950398594825 15.999 > 28 29 O 0.38049601405175 0.88049601405175 0.61950398594825 15.999 > 29 30 O 0.38406881189667 0.34165791524108 0.65366427505724 15.999 > 30 31 O 0.40366427505724 0.59165791524108 0.86593118810333 15.999 > 31 32 O 0.40834208475892 0.36593118810333 0.09633572494277 15.999 > 32 33 O 0.59165791524108 0.86593118810333 0.40366427505724 15.999 > 33 34 O 0.59633572494276 0.09165791524108 0.63406881189667 15.999 > 34 35 O 0.61593118810333 0.84165791524108 0.84633572494276 15.999 > 35 36 O 0.61950398594825 0.38049601405175 0.88049601405175 15.999 > 36 37 O 0.63049601405175 0.63049601405175 0.63049601405175 15.999 > 37 38 O 0.63406881189667 0.59633572494276 0.09165791524108 15.999 > 38 39 O 0.65366427505724 0.38406881189667 0.34165791524108 15.999 > 39 40 O 0.65834208475892 0.15366427505724 0.11593118810333 15.999 > 40 41 O 0.84165791524108 0.84633572494276 0.61593118810333 15.999 > 41 42 O 0.84633572494276 0.61593118810333 0.84165791524108 15.999 > 42 43 O 0.86593118810333 0.40366427505724 0.59165791524108 15.999 > 43 44 O 0.86950398594825 0.36950398594825 0.13049601405175 15.999 > 44 45 O 0.88049601405175 0.61950398594825 0.38049601405175 15.999 > 45 46 O 0.88406881189667 0.15834208475892 0.34633572494276 15.999 > 46 47 O 0.90366427505724 0.90834208475892 0.13406881189667 15.999 > 47 48 O 0.90834208475892 0.13406881189667 0.90366427505724 15.999 > 48 *49 Sn 0.11811207820477 0.63188792179523 0.37500000000000 118.710 > 49 50 Sn 0.12500000000000 0.88188792179523 0.13188792179523 118.710 > 50 51 Sn 0.13188792179523 0.12500000000000 0.88188792179523 118.710 > 51 52 Sn 0.36811207820477 0.87500000000000 0.38188792179523 118.710 > 52 53 Sn 0.37500000000000 0.11811207820477 0.63188792179523 118.710 > 53 54 Sn 0.38188792179523 0.36811207820477 0.87500000000000 118.710 > 54 55 Sn 0.61811207820477 0.86811207820477 0.62500000000000 118.710 > 55 56 Sn 0.62500000000000 0.61811207820477 0.86811207820477 118.710 > 56 57 Sn 0.63188792179523 0.37500000000000 0.11811207820477 118.710 > 57 58 Sn 0.86811207820477 0.62500000000000 0.61811207820477 118.710 > 58 59 Sn 0.87500000000000 0.38188792179523 0.36811207820477 118.710 > 59 60 Sn 0.88188792179523 0.13188792179523 0.12500000000000 118.710 > 60 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.243957390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.243957390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.243957390000000 Atomic positions (fractional): *1 Na 0.10721323662557 0.87500000000000 0.64278676337443 22.990 > 1 2 Na 0.12500000000000 0.14278676337443 0.39278676337443 22.990 > 2 *3 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 3 4 Na 0.14278676337443 0.39278676337443 0.12500000000000 22.990 > 4 5 Na 0.35721323662557 0.60721323662557 0.62500000000000 22.990 > 5 6 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 6 7 Na 0.37500000000000 0.85721323662557 0.89278676337443 22.990 > 7 8 Na 0.39278676337443 0.12500000000000 0.14278676337443 22.990 > 8 9 Na 0.60721323662557 0.62500000000000 0.35721323662557 22.990 > 9 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 10 11 Na 0.62500000000000 0.35721323662557 0.60721323662557 22.990 > 11 12 Na 0.64278676337443 0.10721323662557 0.87500000000000 22.990 > 12 13 Na 0.85721323662557 0.89278676337443 0.37500000000000 22.990 > 13 14 Na 0.87500000000000 0.64278676337443 0.10721323662557 22.990 > 14 15 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 15 16 Na 0.89278676337443 0.37500000000000 0.85721323662557 22.990 > 16 *17 O 0.09165791524108 0.63406881189667 0.59633572494276 15.999 > 17 18 O 0.09633572494277 0.40834208475892 0.36593118810333 15.999 > 18 19 O 0.11593118810333 0.65834208475892 0.15366427505724 15.999 > 19 *20 O 0.11950398594825 0.11950398594825 0.11950398594825 15.999 > 20 21 O 0.13049601405175 0.86950398594825 0.36950398594825 15.999 > 21 22 O 0.13406881189667 0.90366427505724 0.90834208475892 15.999 > 22 23 O 0.15366427505724 0.11593118810333 0.65834208475892 15.999 > 23 24 O 0.15834208475892 0.34633572494276 0.88406881189667 15.999 > 24 25 O 0.34165791524108 0.65366427505724 0.38406881189667 15.999 > 25 26 O 0.34633572494276 0.88406881189667 0.15834208475892 15.999 > 26 27 O 0.36593118810333 0.09633572494277 0.40834208475892 15.999 > 27 28 O 0.36950398594825 0.13049601405175 0.86950398594825 15.999 > 28 29 O 0.38049601405175 0.88049601405175 0.61950398594825 15.999 > 29 30 O 0.38406881189667 0.34165791524108 0.65366427505724 15.999 > 30 31 O 0.40366427505724 0.59165791524108 0.86593118810333 15.999 > 31 32 O 0.40834208475892 0.36593118810333 0.09633572494277 15.999 > 32 33 O 0.59165791524108 0.86593118810333 0.40366427505724 15.999 > 33 34 O 0.59633572494276 0.09165791524108 0.63406881189667 15.999 > 34 35 O 0.61593118810333 0.84165791524108 0.84633572494276 15.999 > 35 36 O 0.61950398594825 0.38049601405175 0.88049601405175 15.999 > 36 37 O 0.63049601405175 0.63049601405175 0.63049601405175 15.999 > 37 38 O 0.63406881189667 0.59633572494276 0.09165791524108 15.999 > 38 39 O 0.65366427505724 0.38406881189667 0.34165791524108 15.999 > 39 40 O 0.65834208475892 0.15366427505724 0.11593118810333 15.999 > 40 41 O 0.84165791524108 0.84633572494276 0.61593118810333 15.999 > 41 42 O 0.84633572494276 0.61593118810333 0.84165791524108 15.999 > 42 43 O 0.86593118810333 0.40366427505724 0.59165791524108 15.999 > 43 44 O 0.86950398594825 0.36950398594825 0.13049601405175 15.999 > 44 45 O 0.88049601405175 0.61950398594825 0.38049601405175 15.999 > 45 46 O 0.88406881189667 0.15834208475892 0.34633572494276 15.999 > 46 47 O 0.90366427505724 0.90834208475892 0.13406881189667 15.999 > 47 48 O 0.90834208475892 0.13406881189667 0.90366427505724 15.999 > 48 *49 Sn 0.11811207820477 0.63188792179523 0.37500000000000 118.710 > 49 50 Sn 0.12500000000000 0.88188792179523 0.13188792179523 118.710 > 50 51 Sn 0.13188792179523 0.12500000000000 0.88188792179523 118.710 > 51 52 Sn 0.36811207820477 0.87500000000000 0.38188792179523 118.710 > 52 53 Sn 0.37500000000000 0.11811207820477 0.63188792179523 118.710 > 53 54 Sn 0.38188792179523 0.36811207820477 0.87500000000000 118.710 > 54 55 Sn 0.61811207820477 0.86811207820477 0.62500000000000 118.710 > 55 56 Sn 0.62500000000000 0.61811207820477 0.86811207820477 118.710 > 56 57 Sn 0.63188792179523 0.37500000000000 0.11811207820477 118.710 > 57 58 Sn 0.86811207820477 0.62500000000000 0.61811207820477 118.710 > 58 59 Sn 0.87500000000000 0.38188792179523 0.36811207820477 118.710 > 59 60 Sn 0.88188792179523 0.13188792179523 0.12500000000000 118.710 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3931201 0.0000000 0.0000000 0.0000000 3.3931201 0.0000000 0.0000000 0.0000000 3.3931201 -------------------------- Born effective charges -------------------------- 1 Na 1.1790192 0.2511684 -0.0037514 0.1438693 0.9511593 0.1438693 -0.0037514 0.2511684 1.1790192 2 Na 0.9511593 -0.1438693 0.1438693 -0.2511684 1.1790192 0.0037514 0.2511684 0.0037514 1.1790192 3 Na 1.0223760 -0.2532093 0.2532093 -0.2532093 1.0223760 -0.2532093 0.2532093 -0.2532093 1.0223760 4 Na 1.1790192 0.0037514 -0.2511684 0.0037514 1.1790192 0.2511684 -0.1438693 0.1438693 0.9511593 5 Na 1.1790192 0.0037514 0.2511684 0.0037514 1.1790192 -0.2511684 0.1438693 -0.1438693 0.9511593 6 Na 1.0223760 -0.2532093 -0.2532093 -0.2532093 1.0223760 0.2532093 -0.2532093 0.2532093 1.0223760 7 Na 0.9511593 -0.1438693 -0.1438693 -0.2511684 1.1790192 -0.0037514 -0.2511684 -0.0037514 1.1790192 8 Na 1.1790192 0.2511684 0.0037514 0.1438693 0.9511593 -0.1438693 0.0037514 -0.2511684 1.1790192 9 Na 1.1790192 -0.2511684 0.0037514 -0.1438693 0.9511593 0.1438693 0.0037514 0.2511684 1.1790192 10 Na 1.0223760 0.2532093 -0.2532093 0.2532093 1.0223760 -0.2532093 -0.2532093 -0.2532093 1.0223760 11 Na 0.9511593 0.1438693 -0.1438693 0.2511684 1.1790192 0.0037514 -0.2511684 0.0037514 1.1790192 12 Na 1.1790192 -0.0037514 0.2511684 -0.0037514 1.1790192 0.2511684 0.1438693 0.1438693 0.9511593 13 Na 1.1790192 -0.0037514 -0.2511684 -0.0037514 1.1790192 -0.2511684 -0.1438693 -0.1438693 0.9511593 14 Na 0.9511593 0.1438693 0.1438693 0.2511684 1.1790192 -0.0037514 0.2511684 -0.0037514 1.1790192 15 Na 1.0223760 0.2532093 0.2532093 0.2532093 1.0223760 0.2532093 0.2532093 0.2532093 1.0223760 16 Na 1.1790192 -0.2511684 -0.0037514 -0.1438693 0.9511593 -0.1438693 -0.0037514 -0.2511684 1.1790192 17 O -2.2074258 -0.0290741 0.4019653 -0.1948150 -1.3389041 0.0833396 0.2256432 -0.0429137 -1.8048824 18 O -1.8048824 -0.2256432 0.0429137 -0.4019653 -2.2074258 -0.0290741 -0.0833396 -0.1948150 -1.3389041 19 O -1.3389041 -0.1948150 0.0833396 -0.0290741 -2.2074258 0.4019653 -0.0429137 0.2256432 -1.8048824 20 O -1.8953056 0.1387422 0.2947068 0.2947068 -1.8953056 0.1387422 0.1387422 0.2947068 -1.8953056 21 O -1.8953056 -0.2947068 -0.1387422 -0.1387422 -1.8953056 0.2947068 -0.2947068 0.1387422 -1.8953056 22 O -1.3389041 -0.0833396 0.1948150 0.0429137 -1.8048824 0.2256432 0.0290741 0.4019653 -2.2074258 23 O -1.8048824 -0.0429137 0.2256432 0.0833396 -1.3389041 -0.1948150 0.4019653 -0.0290741 -2.2074258 24 O -2.2074258 -0.4019653 0.0290741 -0.2256432 -1.8048824 -0.0429137 0.1948150 0.0833396 -1.3389041 25 O -2.2074258 -0.4019653 -0.0290741 -0.2256432 -1.8048824 0.0429137 -0.1948150 -0.0833396 -1.3389041 26 O -1.8048824 -0.0429137 -0.2256432 0.0833396 -1.3389041 0.1948150 -0.4019653 0.0290741 -2.2074258 27 O -1.3389041 -0.0833396 -0.1948150 0.0429137 -1.8048824 -0.2256432 -0.0290741 -0.4019653 -2.2074258 28 O -1.8953056 -0.2947068 0.1387422 -0.1387422 -1.8953056 -0.2947068 0.2947068 -0.1387422 -1.8953056 29 O -1.8953056 0.1387422 -0.2947068 0.2947068 -1.8953056 -0.1387422 -0.1387422 -0.2947068 -1.8953056 30 O -1.3389041 -0.1948150 -0.0833396 -0.0290741 -2.2074258 -0.4019653 0.0429137 -0.2256432 -1.8048824 31 O -1.8048824 -0.2256432 -0.0429137 -0.4019653 -2.2074258 0.0290741 0.0833396 0.1948150 -1.3389041 32 O -2.2074258 -0.0290741 -0.4019653 -0.1948150 -1.3389041 -0.0833396 -0.2256432 0.0429137 -1.8048824 33 O -2.2074258 0.0290741 -0.4019653 0.1948150 -1.3389041 0.0833396 -0.2256432 -0.0429137 -1.8048824 34 O -1.8048824 0.2256432 -0.0429137 0.4019653 -2.2074258 -0.0290741 0.0833396 -0.1948150 -1.3389041 35 O -1.3389041 0.1948150 -0.0833396 0.0290741 -2.2074258 0.4019653 0.0429137 0.2256432 -1.8048824 36 O -1.8953056 -0.1387422 -0.2947068 -0.2947068 -1.8953056 0.1387422 -0.1387422 0.2947068 -1.8953056 37 O -1.8953056 0.2947068 0.1387422 0.1387422 -1.8953056 0.2947068 0.2947068 0.1387422 -1.8953056 38 O -1.3389041 0.0833396 -0.1948150 -0.0429137 -1.8048824 0.2256432 -0.0290741 0.4019653 -2.2074258 39 O -1.8048824 0.0429137 -0.2256432 -0.0833396 -1.3389041 -0.1948150 -0.4019653 -0.0290741 -2.2074258 40 O -2.2074258 0.4019653 -0.0290741 0.2256432 -1.8048824 -0.0429137 -0.1948150 0.0833396 -1.3389041 41 O -2.2074258 0.4019653 0.0290741 0.2256432 -1.8048824 0.0429137 0.1948150 -0.0833396 -1.3389041 42 O -1.8048824 0.0429137 0.2256432 -0.0833396 -1.3389041 0.1948150 0.4019653 0.0290741 -2.2074258 43 O -1.3389041 0.0833396 0.1948150 -0.0429137 -1.8048824 -0.2256432 0.0290741 -0.4019653 -2.2074258 44 O -1.8953056 0.2947068 -0.1387422 0.1387422 -1.8953056 -0.2947068 -0.2947068 -0.1387422 -1.8953056 45 O -1.8953056 -0.1387422 0.2947068 -0.2947068 -1.8953056 -0.1387422 0.1387422 -0.2947068 -1.8953056 46 O -1.3389041 0.1948150 0.0833396 0.0290741 -2.2074258 -0.4019653 -0.0429137 -0.2256432 -1.8048824 47 O -1.8048824 0.2256432 0.0429137 0.4019653 -2.2074258 0.0290741 -0.0833396 0.1948150 -1.3389041 48 O -2.2074258 0.0290741 0.4019653 0.1948150 -1.3389041 -0.0833396 0.2256432 0.0429137 -1.8048824 49 Sn 3.5392246 0.9581591 -0.6409433 0.9581591 3.5392246 -0.6409433 -0.1789239 -0.1789239 3.0830128 50 Sn 3.0830128 -0.1789239 0.1789239 -0.6409433 3.5392246 -0.9581591 0.6409433 -0.9581591 3.5392246 51 Sn 3.5392246 0.6409433 -0.9581591 0.1789239 3.0830128 -0.1789239 -0.9581591 -0.6409433 3.5392246 52 Sn 3.5392246 0.6409433 0.9581591 0.1789239 3.0830128 0.1789239 0.9581591 0.6409433 3.5392246 53 Sn 3.0830128 -0.1789239 -0.1789239 -0.6409433 3.5392246 0.9581591 -0.6409433 0.9581591 3.5392246 54 Sn 3.5392246 0.9581591 0.6409433 0.9581591 3.5392246 0.6409433 0.1789239 0.1789239 3.0830128 55 Sn 3.5392246 -0.9581591 0.6409433 -0.9581591 3.5392246 -0.6409433 0.1789239 -0.1789239 3.0830128 56 Sn 3.0830128 0.1789239 -0.1789239 0.6409433 3.5392246 -0.9581591 -0.6409433 -0.9581591 3.5392246 57 Sn 3.5392246 -0.6409433 0.9581591 -0.1789239 3.0830128 -0.1789239 0.9581591 -0.6409433 3.5392246 58 Sn 3.5392246 -0.6409433 -0.9581591 -0.1789239 3.0830128 0.1789239 -0.9581591 0.6409433 3.5392246 59 Sn 3.0830128 0.1789239 0.1789239 0.6409433 3.5392246 0.9581591 0.6409433 0.9581591 3.5392246 60 Sn 3.5392246 -0.9581591 -0.6409433 -0.9581591 3.5392246 0.6409433 -0.1789239 0.1789239 3.0830128 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 16110/16110 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 717 Number of blocks in projector: 717 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 465 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (717, 693), data: False |-- (252, 243), data: True |-- (465, 450), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.392 Solver_block: 200 / 320 - Time: 0.464 Solver_block: 300 / 320 - Time: 0.439 Solver_block: 320 / 320 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.584 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 180/180 Permutation basis: 16110/16110 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 717 Number of blocks in projector: 717 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 465 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (717, 693), data: False |-- (252, 243), data: True |-- (465, 450), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:52:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:52:16]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_132 (213) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.243957390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.243957390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.243957390000000 Atomic positions (fractional): 1 Na 0.10721323662557 0.87500000000000 0.64278676337443 22.990 2 Na 0.12500000000000 0.14278676337443 0.39278676337443 22.990 3 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 4 Na 0.14278676337443 0.39278676337443 0.12500000000000 22.990 5 Na 0.35721323662557 0.60721323662557 0.62500000000000 22.990 6 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 7 Na 0.37500000000000 0.85721323662557 0.89278676337443 22.990 8 Na 0.39278676337443 0.12500000000000 0.14278676337443 22.990 9 Na 0.60721323662557 0.62500000000000 0.35721323662557 22.990 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 11 Na 0.62500000000000 0.35721323662557 0.60721323662557 22.990 12 Na 0.64278676337443 0.10721323662557 0.87500000000000 22.990 13 Na 0.85721323662557 0.89278676337443 0.37500000000000 22.990 14 Na 0.87500000000000 0.64278676337443 0.10721323662557 22.990 15 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 16 Na 0.89278676337443 0.37500000000000 0.85721323662557 22.990 17 O 0.09165791524108 0.63406881189667 0.59633572494276 15.999 18 O 0.09633572494277 0.40834208475892 0.36593118810333 15.999 19 O 0.11593118810333 0.65834208475892 0.15366427505724 15.999 20 O 0.11950398594825 0.11950398594825 0.11950398594825 15.999 21 O 0.13049601405175 0.86950398594825 0.36950398594825 15.999 22 O 0.13406881189667 0.90366427505724 0.90834208475892 15.999 23 O 0.15366427505724 0.11593118810333 0.65834208475892 15.999 24 O 0.15834208475892 0.34633572494276 0.88406881189667 15.999 25 O 0.34165791524108 0.65366427505724 0.38406881189667 15.999 26 O 0.34633572494276 0.88406881189667 0.15834208475892 15.999 27 O 0.36593118810333 0.09633572494277 0.40834208475892 15.999 28 O 0.36950398594825 0.13049601405175 0.86950398594825 15.999 29 O 0.38049601405175 0.88049601405175 0.61950398594825 15.999 30 O 0.38406881189667 0.34165791524108 0.65366427505724 15.999 31 O 0.40366427505724 0.59165791524108 0.86593118810333 15.999 32 O 0.40834208475892 0.36593118810333 0.09633572494277 15.999 33 O 0.59165791524108 0.86593118810333 0.40366427505724 15.999 34 O 0.59633572494276 0.09165791524108 0.63406881189667 15.999 35 O 0.61593118810333 0.84165791524108 0.84633572494276 15.999 36 O 0.61950398594825 0.38049601405175 0.88049601405175 15.999 37 O 0.63049601405175 0.63049601405175 0.63049601405175 15.999 38 O 0.63406881189667 0.59633572494276 0.09165791524108 15.999 39 O 0.65366427505724 0.38406881189667 0.34165791524108 15.999 40 O 0.65834208475892 0.15366427505724 0.11593118810333 15.999 41 O 0.84165791524108 0.84633572494276 0.61593118810333 15.999 42 O 0.84633572494276 0.61593118810333 0.84165791524108 15.999 43 O 0.86593118810333 0.40366427505724 0.59165791524108 15.999 44 O 0.86950398594825 0.36950398594825 0.13049601405175 15.999 45 O 0.88049601405175 0.61950398594825 0.38049601405175 15.999 46 O 0.88406881189667 0.15834208475892 0.34633572494276 15.999 47 O 0.90366427505724 0.90834208475892 0.13406881189667 15.999 48 O 0.90834208475892 0.13406881189667 0.90366427505724 15.999 49 Sn 0.11811207820477 0.63188792179523 0.37500000000000 118.710 50 Sn 0.12500000000000 0.88188792179523 0.13188792179523 118.710 51 Sn 0.13188792179523 0.12500000000000 0.88188792179523 118.710 52 Sn 0.36811207820477 0.87500000000000 0.38188792179523 118.710 53 Sn 0.37500000000000 0.11811207820477 0.63188792179523 118.710 54 Sn 0.38188792179523 0.36811207820477 0.87500000000000 118.710 55 Sn 0.61811207820477 0.86811207820477 0.62500000000000 118.710 56 Sn 0.62500000000000 0.61811207820477 0.86811207820477 118.710 57 Sn 0.63188792179523 0.37500000000000 0.11811207820477 118.710 58 Sn 0.86811207820477 0.62500000000000 0.61811207820477 118.710 59 Sn 0.87500000000000 0.38188792179523 0.36811207820477 118.710 60 Sn 0.88188792179523 0.13188792179523 0.12500000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.243957390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.243957390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.243957390000000 Atomic positions (fractional): 1 Na 0.10721323662557 0.87500000000000 0.64278676337443 22.990 > 1 2 Na 0.12500000000000 0.14278676337443 0.39278676337443 22.990 > 2 3 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 3 4 Na 0.14278676337443 0.39278676337443 0.12500000000000 22.990 > 4 5 Na 0.35721323662557 0.60721323662557 0.62500000000000 22.990 > 5 6 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 6 7 Na 0.37500000000000 0.85721323662557 0.89278676337443 22.990 > 7 8 Na 0.39278676337443 0.12500000000000 0.14278676337443 22.990 > 8 9 Na 0.60721323662557 0.62500000000000 0.35721323662557 22.990 > 9 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 10 11 Na 0.62500000000000 0.35721323662557 0.60721323662557 22.990 > 11 12 Na 0.64278676337443 0.10721323662557 0.87500000000000 22.990 > 12 13 Na 0.85721323662557 0.89278676337443 0.37500000000000 22.990 > 13 14 Na 0.87500000000000 0.64278676337443 0.10721323662557 22.990 > 14 15 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 15 16 Na 0.89278676337443 0.37500000000000 0.85721323662557 22.990 > 16 17 O 0.09165791524108 0.63406881189667 0.59633572494276 15.999 > 17 18 O 0.09633572494277 0.40834208475892 0.36593118810333 15.999 > 18 19 O 0.11593118810333 0.65834208475892 0.15366427505724 15.999 > 19 20 O 0.11950398594825 0.11950398594825 0.11950398594825 15.999 > 20 21 O 0.13049601405175 0.86950398594825 0.36950398594825 15.999 > 21 22 O 0.13406881189667 0.90366427505724 0.90834208475892 15.999 > 22 23 O 0.15366427505724 0.11593118810333 0.65834208475892 15.999 > 23 24 O 0.15834208475892 0.34633572494276 0.88406881189667 15.999 > 24 25 O 0.34165791524108 0.65366427505724 0.38406881189667 15.999 > 25 26 O 0.34633572494276 0.88406881189667 0.15834208475892 15.999 > 26 27 O 0.36593118810333 0.09633572494277 0.40834208475892 15.999 > 27 28 O 0.36950398594825 0.13049601405175 0.86950398594825 15.999 > 28 29 O 0.38049601405175 0.88049601405175 0.61950398594825 15.999 > 29 30 O 0.38406881189667 0.34165791524108 0.65366427505724 15.999 > 30 31 O 0.40366427505724 0.59165791524108 0.86593118810333 15.999 > 31 32 O 0.40834208475892 0.36593118810333 0.09633572494277 15.999 > 32 33 O 0.59165791524108 0.86593118810333 0.40366427505724 15.999 > 33 34 O 0.59633572494276 0.09165791524108 0.63406881189667 15.999 > 34 35 O 0.61593118810333 0.84165791524108 0.84633572494276 15.999 > 35 36 O 0.61950398594825 0.38049601405175 0.88049601405175 15.999 > 36 37 O 0.63049601405175 0.63049601405175 0.63049601405175 15.999 > 37 38 O 0.63406881189667 0.59633572494276 0.09165791524108 15.999 > 38 39 O 0.65366427505724 0.38406881189667 0.34165791524108 15.999 > 39 40 O 0.65834208475892 0.15366427505724 0.11593118810333 15.999 > 40 41 O 0.84165791524108 0.84633572494276 0.61593118810333 15.999 > 41 42 O 0.84633572494276 0.61593118810333 0.84165791524108 15.999 > 42 43 O 0.86593118810333 0.40366427505724 0.59165791524108 15.999 > 43 44 O 0.86950398594825 0.36950398594825 0.13049601405175 15.999 > 44 45 O 0.88049601405175 0.61950398594825 0.38049601405175 15.999 > 45 46 O 0.88406881189667 0.15834208475892 0.34633572494276 15.999 > 46 47 O 0.90366427505724 0.90834208475892 0.13406881189667 15.999 > 47 48 O 0.90834208475892 0.13406881189667 0.90366427505724 15.999 > 48 49 Sn 0.11811207820477 0.63188792179523 0.37500000000000 118.710 > 49 50 Sn 0.12500000000000 0.88188792179523 0.13188792179523 118.710 > 50 51 Sn 0.13188792179523 0.12500000000000 0.88188792179523 118.710 > 51 52 Sn 0.36811207820477 0.87500000000000 0.38188792179523 118.710 > 52 53 Sn 0.37500000000000 0.11811207820477 0.63188792179523 118.710 > 53 54 Sn 0.38188792179523 0.36811207820477 0.87500000000000 118.710 > 54 55 Sn 0.61811207820477 0.86811207820477 0.62500000000000 118.710 > 55 56 Sn 0.62500000000000 0.61811207820477 0.86811207820477 118.710 > 56 57 Sn 0.63188792179523 0.37500000000000 0.11811207820477 118.710 > 57 58 Sn 0.86811207820477 0.62500000000000 0.61811207820477 118.710 > 58 59 Sn 0.87500000000000 0.38188792179523 0.36811207820477 118.710 > 59 60 Sn 0.88188792179523 0.13188792179523 0.12500000000000 118.710 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3931201 0.0000000 0.0000000 0.0000000 3.3931201 0.0000000 0.0000000 0.0000000 3.3931201 -------------------------- Born effective charges -------------------------- 1 Na 1.1790192 0.2511684 -0.0037514 0.1438693 0.9511593 0.1438693 -0.0037514 0.2511684 1.1790192 2 Na 0.9511593 -0.1438693 0.1438693 -0.2511684 1.1790192 0.0037514 0.2511684 0.0037514 1.1790192 3 Na 1.0223760 -0.2532093 0.2532093 -0.2532093 1.0223760 -0.2532093 0.2532093 -0.2532093 1.0223760 4 Na 1.1790192 0.0037514 -0.2511684 0.0037514 1.1790192 0.2511684 -0.1438693 0.1438693 0.9511593 5 Na 1.1790192 0.0037514 0.2511684 0.0037514 1.1790192 -0.2511684 0.1438693 -0.1438693 0.9511593 6 Na 1.0223760 -0.2532093 -0.2532093 -0.2532093 1.0223760 0.2532093 -0.2532093 0.2532093 1.0223760 7 Na 0.9511593 -0.1438693 -0.1438693 -0.2511684 1.1790192 -0.0037514 -0.2511684 -0.0037514 1.1790192 8 Na 1.1790192 0.2511684 0.0037514 0.1438693 0.9511593 -0.1438693 0.0037514 -0.2511684 1.1790192 9 Na 1.1790192 -0.2511684 0.0037514 -0.1438693 0.9511593 0.1438693 0.0037514 0.2511684 1.1790192 10 Na 1.0223760 0.2532093 -0.2532093 0.2532093 1.0223760 -0.2532093 -0.2532093 -0.2532093 1.0223760 11 Na 0.9511593 0.1438693 -0.1438693 0.2511684 1.1790192 0.0037514 -0.2511684 0.0037514 1.1790192 12 Na 1.1790192 -0.0037514 0.2511684 -0.0037514 1.1790192 0.2511684 0.1438693 0.1438693 0.9511593 13 Na 1.1790192 -0.0037514 -0.2511684 -0.0037514 1.1790192 -0.2511684 -0.1438693 -0.1438693 0.9511593 14 Na 0.9511593 0.1438693 0.1438693 0.2511684 1.1790192 -0.0037514 0.2511684 -0.0037514 1.1790192 15 Na 1.0223760 0.2532093 0.2532093 0.2532093 1.0223760 0.2532093 0.2532093 0.2532093 1.0223760 16 Na 1.1790192 -0.2511684 -0.0037514 -0.1438693 0.9511593 -0.1438693 -0.0037514 -0.2511684 1.1790192 17 O -2.2074258 -0.0290741 0.4019653 -0.1948150 -1.3389041 0.0833396 0.2256432 -0.0429137 -1.8048824 18 O -1.8048824 -0.2256432 0.0429137 -0.4019653 -2.2074258 -0.0290741 -0.0833396 -0.1948150 -1.3389041 19 O -1.3389041 -0.1948150 0.0833396 -0.0290741 -2.2074258 0.4019653 -0.0429137 0.2256432 -1.8048824 20 O -1.8953056 0.1387422 0.2947068 0.2947068 -1.8953056 0.1387422 0.1387422 0.2947068 -1.8953056 21 O -1.8953056 -0.2947068 -0.1387422 -0.1387422 -1.8953056 0.2947068 -0.2947068 0.1387422 -1.8953056 22 O -1.3389041 -0.0833396 0.1948150 0.0429137 -1.8048824 0.2256432 0.0290741 0.4019653 -2.2074258 23 O -1.8048824 -0.0429137 0.2256432 0.0833396 -1.3389041 -0.1948150 0.4019653 -0.0290741 -2.2074258 24 O -2.2074258 -0.4019653 0.0290741 -0.2256432 -1.8048824 -0.0429137 0.1948150 0.0833396 -1.3389041 25 O -2.2074258 -0.4019653 -0.0290741 -0.2256432 -1.8048824 0.0429137 -0.1948150 -0.0833396 -1.3389041 26 O -1.8048824 -0.0429137 -0.2256432 0.0833396 -1.3389041 0.1948150 -0.4019653 0.0290741 -2.2074258 27 O -1.3389041 -0.0833396 -0.1948150 0.0429137 -1.8048824 -0.2256432 -0.0290741 -0.4019653 -2.2074258 28 O -1.8953056 -0.2947068 0.1387422 -0.1387422 -1.8953056 -0.2947068 0.2947068 -0.1387422 -1.8953056 29 O -1.8953056 0.1387422 -0.2947068 0.2947068 -1.8953056 -0.1387422 -0.1387422 -0.2947068 -1.8953056 30 O -1.3389041 -0.1948150 -0.0833396 -0.0290741 -2.2074258 -0.4019653 0.0429137 -0.2256432 -1.8048824 31 O -1.8048824 -0.2256432 -0.0429137 -0.4019653 -2.2074258 0.0290741 0.0833396 0.1948150 -1.3389041 32 O -2.2074258 -0.0290741 -0.4019653 -0.1948150 -1.3389041 -0.0833396 -0.2256432 0.0429137 -1.8048824 33 O -2.2074258 0.0290741 -0.4019653 0.1948150 -1.3389041 0.0833396 -0.2256432 -0.0429137 -1.8048824 34 O -1.8048824 0.2256432 -0.0429137 0.4019653 -2.2074258 -0.0290741 0.0833396 -0.1948150 -1.3389041 35 O -1.3389041 0.1948150 -0.0833396 0.0290741 -2.2074258 0.4019653 0.0429137 0.2256432 -1.8048824 36 O -1.8953056 -0.1387422 -0.2947068 -0.2947068 -1.8953056 0.1387422 -0.1387422 0.2947068 -1.8953056 37 O -1.8953056 0.2947068 0.1387422 0.1387422 -1.8953056 0.2947068 0.2947068 0.1387422 -1.8953056 38 O -1.3389041 0.0833396 -0.1948150 -0.0429137 -1.8048824 0.2256432 -0.0290741 0.4019653 -2.2074258 39 O -1.8048824 0.0429137 -0.2256432 -0.0833396 -1.3389041 -0.1948150 -0.4019653 -0.0290741 -2.2074258 40 O -2.2074258 0.4019653 -0.0290741 0.2256432 -1.8048824 -0.0429137 -0.1948150 0.0833396 -1.3389041 41 O -2.2074258 0.4019653 0.0290741 0.2256432 -1.8048824 0.0429137 0.1948150 -0.0833396 -1.3389041 42 O -1.8048824 0.0429137 0.2256432 -0.0833396 -1.3389041 0.1948150 0.4019653 0.0290741 -2.2074258 43 O -1.3389041 0.0833396 0.1948150 -0.0429137 -1.8048824 -0.2256432 0.0290741 -0.4019653 -2.2074258 44 O -1.8953056 0.2947068 -0.1387422 0.1387422 -1.8953056 -0.2947068 -0.2947068 -0.1387422 -1.8953056 45 O -1.8953056 -0.1387422 0.2947068 -0.2947068 -1.8953056 -0.1387422 0.1387422 -0.2947068 -1.8953056 46 O -1.3389041 0.1948150 0.0833396 0.0290741 -2.2074258 -0.4019653 -0.0429137 -0.2256432 -1.8048824 47 O -1.8048824 0.2256432 0.0429137 0.4019653 -2.2074258 0.0290741 -0.0833396 0.1948150 -1.3389041 48 O -2.2074258 0.0290741 0.4019653 0.1948150 -1.3389041 -0.0833396 0.2256432 0.0429137 -1.8048824 49 Sn 3.5392246 0.9581591 -0.6409433 0.9581591 3.5392246 -0.6409433 -0.1789239 -0.1789239 3.0830128 50 Sn 3.0830128 -0.1789239 0.1789239 -0.6409433 3.5392246 -0.9581591 0.6409433 -0.9581591 3.5392246 51 Sn 3.5392246 0.6409433 -0.9581591 0.1789239 3.0830128 -0.1789239 -0.9581591 -0.6409433 3.5392246 52 Sn 3.5392246 0.6409433 0.9581591 0.1789239 3.0830128 0.1789239 0.9581591 0.6409433 3.5392246 53 Sn 3.0830128 -0.1789239 -0.1789239 -0.6409433 3.5392246 0.9581591 -0.6409433 0.9581591 3.5392246 54 Sn 3.5392246 0.9581591 0.6409433 0.9581591 3.5392246 0.6409433 0.1789239 0.1789239 3.0830128 55 Sn 3.5392246 -0.9581591 0.6409433 -0.9581591 3.5392246 -0.6409433 0.1789239 -0.1789239 3.0830128 56 Sn 3.0830128 0.1789239 -0.1789239 0.6409433 3.5392246 -0.9581591 -0.6409433 -0.9581591 3.5392246 57 Sn 3.5392246 -0.6409433 0.9581591 -0.1789239 3.0830128 -0.1789239 0.9581591 -0.6409433 3.5392246 58 Sn 3.5392246 -0.6409433 -0.9581591 -0.1789239 3.0830128 0.1789239 -0.9581591 0.6409433 3.5392246 59 Sn 3.0830128 0.1789239 0.1789239 0.6409433 3.5392246 0.9581591 0.6409433 0.9581591 3.5392246 60 Sn 3.5392246 -0.9581591 -0.6409433 -0.9581591 3.5392246 0.6409433 -0.1789239 0.1789239 3.0830128 ---------------------------------------------------------------------------- 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] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 20, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:52:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:52:27]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_132 (213) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.243957390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.243957390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.243957390000000 Atomic positions (fractional): 1 Na 0.10721323662557 0.87500000000000 0.64278676337443 22.990 2 Na 0.12500000000000 0.14278676337443 0.39278676337443 22.990 3 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 4 Na 0.14278676337443 0.39278676337443 0.12500000000000 22.990 5 Na 0.35721323662557 0.60721323662557 0.62500000000000 22.990 6 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 7 Na 0.37500000000000 0.85721323662557 0.89278676337443 22.990 8 Na 0.39278676337443 0.12500000000000 0.14278676337443 22.990 9 Na 0.60721323662557 0.62500000000000 0.35721323662557 22.990 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 11 Na 0.62500000000000 0.35721323662557 0.60721323662557 22.990 12 Na 0.64278676337443 0.10721323662557 0.87500000000000 22.990 13 Na 0.85721323662557 0.89278676337443 0.37500000000000 22.990 14 Na 0.87500000000000 0.64278676337443 0.10721323662557 22.990 15 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 16 Na 0.89278676337443 0.37500000000000 0.85721323662557 22.990 17 O 0.09165791524108 0.63406881189667 0.59633572494276 15.999 18 O 0.09633572494277 0.40834208475892 0.36593118810333 15.999 19 O 0.11593118810333 0.65834208475892 0.15366427505724 15.999 20 O 0.11950398594825 0.11950398594825 0.11950398594825 15.999 21 O 0.13049601405175 0.86950398594825 0.36950398594825 15.999 22 O 0.13406881189667 0.90366427505724 0.90834208475892 15.999 23 O 0.15366427505724 0.11593118810333 0.65834208475892 15.999 24 O 0.15834208475892 0.34633572494276 0.88406881189667 15.999 25 O 0.34165791524108 0.65366427505724 0.38406881189667 15.999 26 O 0.34633572494276 0.88406881189667 0.15834208475892 15.999 27 O 0.36593118810333 0.09633572494277 0.40834208475892 15.999 28 O 0.36950398594825 0.13049601405175 0.86950398594825 15.999 29 O 0.38049601405175 0.88049601405175 0.61950398594825 15.999 30 O 0.38406881189667 0.34165791524108 0.65366427505724 15.999 31 O 0.40366427505724 0.59165791524108 0.86593118810333 15.999 32 O 0.40834208475892 0.36593118810333 0.09633572494277 15.999 33 O 0.59165791524108 0.86593118810333 0.40366427505724 15.999 34 O 0.59633572494276 0.09165791524108 0.63406881189667 15.999 35 O 0.61593118810333 0.84165791524108 0.84633572494276 15.999 36 O 0.61950398594825 0.38049601405175 0.88049601405175 15.999 37 O 0.63049601405175 0.63049601405175 0.63049601405175 15.999 38 O 0.63406881189667 0.59633572494276 0.09165791524108 15.999 39 O 0.65366427505724 0.38406881189667 0.34165791524108 15.999 40 O 0.65834208475892 0.15366427505724 0.11593118810333 15.999 41 O 0.84165791524108 0.84633572494276 0.61593118810333 15.999 42 O 0.84633572494276 0.61593118810333 0.84165791524108 15.999 43 O 0.86593118810333 0.40366427505724 0.59165791524108 15.999 44 O 0.86950398594825 0.36950398594825 0.13049601405175 15.999 45 O 0.88049601405175 0.61950398594825 0.38049601405175 15.999 46 O 0.88406881189667 0.15834208475892 0.34633572494276 15.999 47 O 0.90366427505724 0.90834208475892 0.13406881189667 15.999 48 O 0.90834208475892 0.13406881189667 0.90366427505724 15.999 49 Sn 0.11811207820477 0.63188792179523 0.37500000000000 118.710 50 Sn 0.12500000000000 0.88188792179523 0.13188792179523 118.710 51 Sn 0.13188792179523 0.12500000000000 0.88188792179523 118.710 52 Sn 0.36811207820477 0.87500000000000 0.38188792179523 118.710 53 Sn 0.37500000000000 0.11811207820477 0.63188792179523 118.710 54 Sn 0.38188792179523 0.36811207820477 0.87500000000000 118.710 55 Sn 0.61811207820477 0.86811207820477 0.62500000000000 118.710 56 Sn 0.62500000000000 0.61811207820477 0.86811207820477 118.710 57 Sn 0.63188792179523 0.37500000000000 0.11811207820477 118.710 58 Sn 0.86811207820477 0.62500000000000 0.61811207820477 118.710 59 Sn 0.87500000000000 0.38188792179523 0.36811207820477 118.710 60 Sn 0.88188792179523 0.13188792179523 0.12500000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.243957390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.243957390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.243957390000000 Atomic positions (fractional): 1 Na 0.10721323662557 0.87500000000000 0.64278676337443 22.990 > 1 2 Na 0.12500000000000 0.14278676337443 0.39278676337443 22.990 > 2 3 Na 0.12500000000000 0.37500000000000 0.62500000000000 22.990 > 3 4 Na 0.14278676337443 0.39278676337443 0.12500000000000 22.990 > 4 5 Na 0.35721323662557 0.60721323662557 0.62500000000000 22.990 > 5 6 Na 0.37500000000000 0.62500000000000 0.12500000000000 22.990 > 6 7 Na 0.37500000000000 0.85721323662557 0.89278676337443 22.990 > 7 8 Na 0.39278676337443 0.12500000000000 0.14278676337443 22.990 > 8 9 Na 0.60721323662557 0.62500000000000 0.35721323662557 22.990 > 9 10 Na 0.62500000000000 0.12500000000000 0.37500000000000 22.990 > 10 11 Na 0.62500000000000 0.35721323662557 0.60721323662557 22.990 > 11 12 Na 0.64278676337443 0.10721323662557 0.87500000000000 22.990 > 12 13 Na 0.85721323662557 0.89278676337443 0.37500000000000 22.990 > 13 14 Na 0.87500000000000 0.64278676337443 0.10721323662557 22.990 > 14 15 Na 0.87500000000000 0.87500000000000 0.87500000000000 22.990 > 15 16 Na 0.89278676337443 0.37500000000000 0.85721323662557 22.990 > 16 17 O 0.09165791524108 0.63406881189667 0.59633572494276 15.999 > 17 18 O 0.09633572494277 0.40834208475892 0.36593118810333 15.999 > 18 19 O 0.11593118810333 0.65834208475892 0.15366427505724 15.999 > 19 20 O 0.11950398594825 0.11950398594825 0.11950398594825 15.999 > 20 21 O 0.13049601405175 0.86950398594825 0.36950398594825 15.999 > 21 22 O 0.13406881189667 0.90366427505724 0.90834208475892 15.999 > 22 23 O 0.15366427505724 0.11593118810333 0.65834208475892 15.999 > 23 24 O 0.15834208475892 0.34633572494276 0.88406881189667 15.999 > 24 25 O 0.34165791524108 0.65366427505724 0.38406881189667 15.999 > 25 26 O 0.34633572494276 0.88406881189667 0.15834208475892 15.999 > 26 27 O 0.36593118810333 0.09633572494277 0.40834208475892 15.999 > 27 28 O 0.36950398594825 0.13049601405175 0.86950398594825 15.999 > 28 29 O 0.38049601405175 0.88049601405175 0.61950398594825 15.999 > 29 30 O 0.38406881189667 0.34165791524108 0.65366427505724 15.999 > 30 31 O 0.40366427505724 0.59165791524108 0.86593118810333 15.999 > 31 32 O 0.40834208475892 0.36593118810333 0.09633572494277 15.999 > 32 33 O 0.59165791524108 0.86593118810333 0.40366427505724 15.999 > 33 34 O 0.59633572494276 0.09165791524108 0.63406881189667 15.999 > 34 35 O 0.61593118810333 0.84165791524108 0.84633572494276 15.999 > 35 36 O 0.61950398594825 0.38049601405175 0.88049601405175 15.999 > 36 37 O 0.63049601405175 0.63049601405175 0.63049601405175 15.999 > 37 38 O 0.63406881189667 0.59633572494276 0.09165791524108 15.999 > 38 39 O 0.65366427505724 0.38406881189667 0.34165791524108 15.999 > 39 40 O 0.65834208475892 0.15366427505724 0.11593118810333 15.999 > 40 41 O 0.84165791524108 0.84633572494276 0.61593118810333 15.999 > 41 42 O 0.84633572494276 0.61593118810333 0.84165791524108 15.999 > 42 43 O 0.86593118810333 0.40366427505724 0.59165791524108 15.999 > 43 44 O 0.86950398594825 0.36950398594825 0.13049601405175 15.999 > 44 45 O 0.88049601405175 0.61950398594825 0.38049601405175 15.999 > 45 46 O 0.88406881189667 0.15834208475892 0.34633572494276 15.999 > 46 47 O 0.90366427505724 0.90834208475892 0.13406881189667 15.999 > 47 48 O 0.90834208475892 0.13406881189667 0.90366427505724 15.999 > 48 49 Sn 0.11811207820477 0.63188792179523 0.37500000000000 118.710 > 49 50 Sn 0.12500000000000 0.88188792179523 0.13188792179523 118.710 > 50 51 Sn 0.13188792179523 0.12500000000000 0.88188792179523 118.710 > 51 52 Sn 0.36811207820477 0.87500000000000 0.38188792179523 118.710 > 52 53 Sn 0.37500000000000 0.11811207820477 0.63188792179523 118.710 > 53 54 Sn 0.38188792179523 0.36811207820477 0.87500000000000 118.710 > 54 55 Sn 0.61811207820477 0.86811207820477 0.62500000000000 118.710 > 55 56 Sn 0.62500000000000 0.61811207820477 0.86811207820477 118.710 > 56 57 Sn 0.63188792179523 0.37500000000000 0.11811207820477 118.710 > 57 58 Sn 0.86811207820477 0.62500000000000 0.61811207820477 118.710 > 58 59 Sn 0.87500000000000 0.38188792179523 0.36811207820477 118.710 > 59 60 Sn 0.88188792179523 0.13188792179523 0.12500000000000 118.710 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3931201 0.0000000 0.0000000 0.0000000 3.3931201 0.0000000 0.0000000 0.0000000 3.3931201 -------------------------- Born effective charges -------------------------- 1 Na 1.1790192 0.2511684 -0.0037514 0.1438693 0.9511593 0.1438693 -0.0037514 0.2511684 1.1790192 2 Na 0.9511593 -0.1438693 0.1438693 -0.2511684 1.1790192 0.0037514 0.2511684 0.0037514 1.1790192 3 Na 1.0223760 -0.2532093 0.2532093 -0.2532093 1.0223760 -0.2532093 0.2532093 -0.2532093 1.0223760 4 Na 1.1790192 0.0037514 -0.2511684 0.0037514 1.1790192 0.2511684 -0.1438693 0.1438693 0.9511593 5 Na 1.1790192 0.0037514 0.2511684 0.0037514 1.1790192 -0.2511684 0.1438693 -0.1438693 0.9511593 6 Na 1.0223760 -0.2532093 -0.2532093 -0.2532093 1.0223760 0.2532093 -0.2532093 0.2532093 1.0223760 7 Na 0.9511593 -0.1438693 -0.1438693 -0.2511684 1.1790192 -0.0037514 -0.2511684 -0.0037514 1.1790192 8 Na 1.1790192 0.2511684 0.0037514 0.1438693 0.9511593 -0.1438693 0.0037514 -0.2511684 1.1790192 9 Na 1.1790192 -0.2511684 0.0037514 -0.1438693 0.9511593 0.1438693 0.0037514 0.2511684 1.1790192 10 Na 1.0223760 0.2532093 -0.2532093 0.2532093 1.0223760 -0.2532093 -0.2532093 -0.2532093 1.0223760 11 Na 0.9511593 0.1438693 -0.1438693 0.2511684 1.1790192 0.0037514 -0.2511684 0.0037514 1.1790192 12 Na 1.1790192 -0.0037514 0.2511684 -0.0037514 1.1790192 0.2511684 0.1438693 0.1438693 0.9511593 13 Na 1.1790192 -0.0037514 -0.2511684 -0.0037514 1.1790192 -0.2511684 -0.1438693 -0.1438693 0.9511593 14 Na 0.9511593 0.1438693 0.1438693 0.2511684 1.1790192 -0.0037514 0.2511684 -0.0037514 1.1790192 15 Na 1.0223760 0.2532093 0.2532093 0.2532093 1.0223760 0.2532093 0.2532093 0.2532093 1.0223760 16 Na 1.1790192 -0.2511684 -0.0037514 -0.1438693 0.9511593 -0.1438693 -0.0037514 -0.2511684 1.1790192 17 O -2.2074258 -0.0290741 0.4019653 -0.1948150 -1.3389041 0.0833396 0.2256432 -0.0429137 -1.8048824 18 O -1.8048824 -0.2256432 0.0429137 -0.4019653 -2.2074258 -0.0290741 -0.0833396 -0.1948150 -1.3389041 19 O -1.3389041 -0.1948150 0.0833396 -0.0290741 -2.2074258 0.4019653 -0.0429137 0.2256432 -1.8048824 20 O -1.8953056 0.1387422 0.2947068 0.2947068 -1.8953056 0.1387422 0.1387422 0.2947068 -1.8953056 21 O -1.8953056 -0.2947068 -0.1387422 -0.1387422 -1.8953056 0.2947068 -0.2947068 0.1387422 -1.8953056 22 O -1.3389041 -0.0833396 0.1948150 0.0429137 -1.8048824 0.2256432 0.0290741 0.4019653 -2.2074258 23 O -1.8048824 -0.0429137 0.2256432 0.0833396 -1.3389041 -0.1948150 0.4019653 -0.0290741 -2.2074258 24 O -2.2074258 -0.4019653 0.0290741 -0.2256432 -1.8048824 -0.0429137 0.1948150 0.0833396 -1.3389041 25 O -2.2074258 -0.4019653 -0.0290741 -0.2256432 -1.8048824 0.0429137 -0.1948150 -0.0833396 -1.3389041 26 O -1.8048824 -0.0429137 -0.2256432 0.0833396 -1.3389041 0.1948150 -0.4019653 0.0290741 -2.2074258 27 O -1.3389041 -0.0833396 -0.1948150 0.0429137 -1.8048824 -0.2256432 -0.0290741 -0.4019653 -2.2074258 28 O -1.8953056 -0.2947068 0.1387422 -0.1387422 -1.8953056 -0.2947068 0.2947068 -0.1387422 -1.8953056 29 O -1.8953056 0.1387422 -0.2947068 0.2947068 -1.8953056 -0.1387422 -0.1387422 -0.2947068 -1.8953056 30 O -1.3389041 -0.1948150 -0.0833396 -0.0290741 -2.2074258 -0.4019653 0.0429137 -0.2256432 -1.8048824 31 O -1.8048824 -0.2256432 -0.0429137 -0.4019653 -2.2074258 0.0290741 0.0833396 0.1948150 -1.3389041 32 O -2.2074258 -0.0290741 -0.4019653 -0.1948150 -1.3389041 -0.0833396 -0.2256432 0.0429137 -1.8048824 33 O -2.2074258 0.0290741 -0.4019653 0.1948150 -1.3389041 0.0833396 -0.2256432 -0.0429137 -1.8048824 34 O -1.8048824 0.2256432 -0.0429137 0.4019653 -2.2074258 -0.0290741 0.0833396 -0.1948150 -1.3389041 35 O -1.3389041 0.1948150 -0.0833396 0.0290741 -2.2074258 0.4019653 0.0429137 0.2256432 -1.8048824 36 O -1.8953056 -0.1387422 -0.2947068 -0.2947068 -1.8953056 0.1387422 -0.1387422 0.2947068 -1.8953056 37 O -1.8953056 0.2947068 0.1387422 0.1387422 -1.8953056 0.2947068 0.2947068 0.1387422 -1.8953056 38 O -1.3389041 0.0833396 -0.1948150 -0.0429137 -1.8048824 0.2256432 -0.0290741 0.4019653 -2.2074258 39 O -1.8048824 0.0429137 -0.2256432 -0.0833396 -1.3389041 -0.1948150 -0.4019653 -0.0290741 -2.2074258 40 O -2.2074258 0.4019653 -0.0290741 0.2256432 -1.8048824 -0.0429137 -0.1948150 0.0833396 -1.3389041 41 O -2.2074258 0.4019653 0.0290741 0.2256432 -1.8048824 0.0429137 0.1948150 -0.0833396 -1.3389041 42 O -1.8048824 0.0429137 0.2256432 -0.0833396 -1.3389041 0.1948150 0.4019653 0.0290741 -2.2074258 43 O -1.3389041 0.0833396 0.1948150 -0.0429137 -1.8048824 -0.2256432 0.0290741 -0.4019653 -2.2074258 44 O -1.8953056 0.2947068 -0.1387422 0.1387422 -1.8953056 -0.2947068 -0.2947068 -0.1387422 -1.8953056 45 O -1.8953056 -0.1387422 0.2947068 -0.2947068 -1.8953056 -0.1387422 0.1387422 -0.2947068 -1.8953056 46 O -1.3389041 0.1948150 0.0833396 0.0290741 -2.2074258 -0.4019653 -0.0429137 -0.2256432 -1.8048824 47 O -1.8048824 0.2256432 0.0429137 0.4019653 -2.2074258 0.0290741 -0.0833396 0.1948150 -1.3389041 48 O -2.2074258 0.0290741 0.4019653 0.1948150 -1.3389041 -0.0833396 0.2256432 0.0429137 -1.8048824 49 Sn 3.5392246 0.9581591 -0.6409433 0.9581591 3.5392246 -0.6409433 -0.1789239 -0.1789239 3.0830128 50 Sn 3.0830128 -0.1789239 0.1789239 -0.6409433 3.5392246 -0.9581591 0.6409433 -0.9581591 3.5392246 51 Sn 3.5392246 0.6409433 -0.9581591 0.1789239 3.0830128 -0.1789239 -0.9581591 -0.6409433 3.5392246 52 Sn 3.5392246 0.6409433 0.9581591 0.1789239 3.0830128 0.1789239 0.9581591 0.6409433 3.5392246 53 Sn 3.0830128 -0.1789239 -0.1789239 -0.6409433 3.5392246 0.9581591 -0.6409433 0.9581591 3.5392246 54 Sn 3.5392246 0.9581591 0.6409433 0.9581591 3.5392246 0.6409433 0.1789239 0.1789239 3.0830128 55 Sn 3.5392246 -0.9581591 0.6409433 -0.9581591 3.5392246 -0.6409433 0.1789239 -0.1789239 3.0830128 56 Sn 3.0830128 0.1789239 -0.1789239 0.6409433 3.5392246 -0.9581591 -0.6409433 -0.9581591 3.5392246 57 Sn 3.5392246 -0.6409433 0.9581591 -0.1789239 3.0830128 -0.1789239 0.9581591 -0.6409433 3.5392246 58 Sn 3.5392246 -0.6409433 -0.9581591 -0.1789239 3.0830128 0.1789239 -0.9581591 0.6409433 3.5392246 59 Sn 3.0830128 0.1789239 0.1789239 0.6409433 3.5392246 0.9581591 0.6409433 0.9581591 3.5392246 60 Sn 3.5392246 -0.9581591 -0.6409433 -0.9581591 3.5392246 0.6409433 -0.1789239 0.1789239 3.0830128 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 -0.000 -0.000) 0.000 2.251 ( 0.000 -0.000 0.000) 0.000 2.580 ( 0.000 -0.000 0.000) 0.000 2.580 ( -0.000 0.000 -0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 -0.000) 0.000 2.924 ( 0.000 0.000 -0.000) 0.000 2.924 ( 0.000 -0.000 -0.000) 0.000 3.067 ( -0.000 0.000 0.000) 0.000 3.067 ( -0.000 0.000 0.000) 0.000 3.067 ( -0.000 0.000 -0.000) 0.000 3.202 ( 0.000 0.000 -0.000) 0.000 3.406 ( 0.000 0.000 -0.000) 0.000 3.406 ( 0.000 0.000 -0.000) 0.000 3.406 ( -0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 -0.000) 0.000 3.520 ( 0.000 -0.000 0.000) 0.000 3.573 ( -0.000 0.000 0.000) 0.000 3.573 ( 0.000 -0.000 0.000) 0.000 3.573 ( -0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 -0.000) 0.000 3.769 ( 0.000 -0.000 0.000) 0.000 3.769 ( 0.000 -0.000 -0.000) 0.000 4.039 ( -0.000 0.000 -0.000) 0.000 4.039 ( 0.000 -0.000 0.000) 0.000 4.229 ( 0.000 -0.000 -0.000) 0.000 4.229 ( 0.000 -0.000 0.000) 0.000 4.229 ( 0.000 -0.000 -0.000) 0.000 4.264 ( 0.000 -0.000 0.000) 0.000 4.264 ( -0.000 0.000 -0.000) 0.000 4.419 ( -0.000 -0.000 -0.000) 0.000 4.419 ( -0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 -0.000) 0.000 4.641 ( 0.000 -0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 -0.000) 0.000 4.659 ( 0.000 -0.000 -0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 5.190 ( -0.000 -0.000 0.000) 0.000 5.190 ( 0.000 0.000 -0.000) 0.000 5.190 ( -0.000 0.000 0.000) 0.000 5.210 ( 0.000 0.000 -0.000) 0.000 5.219 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 -0.000 -0.000) 0.000 5.264 ( -0.000 0.000 0.000) 0.000 5.264 ( 0.000 0.000 0.000) 0.000 5.264 ( -0.000 0.000 0.000) 0.000 5.755 ( 0.000 -0.000 -0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 -0.000 0.000) 0.000 5.807 ( -0.000 0.000 0.000) 0.000 6.193 ( -0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 -0.000) 0.000 6.337 ( 0.000 0.000 0.000) 0.000 6.337 ( 0.000 -0.000 0.000) 0.000 6.534 ( -0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 -0.000) 0.000 6.534 ( -0.000 0.000 -0.000) 0.000 6.677 ( 0.000 0.000 0.000) 0.000 7.003 ( 0.000 -0.000 0.000) 0.000 7.003 ( -0.000 0.000 -0.000) 0.000 7.003 ( 0.000 0.000 -0.000) 0.000 7.142 ( 0.000 0.000 -0.000) 0.000 7.142 ( -0.000 0.000 -0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.294 ( -0.000 0.000 -0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.480 ( 0.000 -0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.662 ( -0.000 -0.000 -0.000) 0.000 7.673 ( 0.000 -0.000 0.000) 0.000 7.673 ( 0.000 0.000 0.000) 0.000 7.673 ( 0.000 0.000 -0.000) 0.000 7.965 ( -0.000 -0.000 0.000) 0.000 7.965 ( 0.000 0.000 -0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 8.534 ( -0.000 0.000 0.000) 0.000 8.534 ( -0.000 -0.000 0.000) 0.000 8.611 ( -0.000 -0.000 0.000) 0.000 8.611 ( -0.000 0.000 -0.000) 0.000 8.611 ( -0.000 0.000 0.000) 0.000 8.854 ( 0.000 -0.000 -0.000) 0.000 8.854 ( -0.000 0.000 0.000) 0.000 8.918 ( 0.000 -0.000 -0.000) 0.000 9.937 ( 0.000 0.000 0.000) 0.000 9.937 ( 0.000 -0.000 0.000) 0.000 10.068 ( 0.000 0.000 0.000) 0.000 10.068 ( 0.000 -0.000 0.000) 0.000 10.068 ( 0.000 -0.000 0.000) 0.000 10.557 ( -0.000 0.000 0.000) 0.000 10.557 ( 0.000 0.000 -0.000) 0.000 10.557 ( 0.000 0.000 0.000) 0.000 10.571 ( -0.000 0.000 0.000) 0.000 10.571 ( 0.000 -0.000 0.000) 0.000 10.571 ( -0.000 0.000 0.000) 0.000 10.606 ( 0.000 0.000 0.000) 0.000 10.606 ( 0.000 0.000 -0.000) 0.000 10.970 ( -0.000 -0.000 0.000) 0.000 10.970 ( 0.000 -0.000 -0.000) 0.000 10.970 ( 0.000 0.000 0.000) 0.000 10.986 ( 0.000 0.000 0.000) 0.000 11.213 ( 0.000 -0.000 0.000) 0.000 11.213 ( -0.000 0.000 0.000) 0.000 11.213 ( -0.000 0.000 0.000) 0.000 11.303 ( -0.000 -0.000 0.000) 0.000 11.303 ( -0.000 -0.000 0.000) 0.000 11.303 ( 0.000 0.000 0.000) 0.000 11.659 ( 0.000 0.000 -0.000) 0.000 11.784 ( 0.000 -0.000 0.000) 0.000 11.784 ( -0.000 0.000 0.000) 0.000 11.784 ( 0.000 -0.000 -0.000) 0.000 11.788 ( -0.000 0.000 0.000) 0.000 11.788 ( -0.000 0.000 -0.000) 0.000 12.185 ( 0.000 0.000 -0.000) 0.000 12.211 ( 0.000 -0.000 -0.000) 0.000 12.211 ( 0.000 -0.000 0.000) 0.000 12.211 ( 0.000 0.000 0.000) 0.000 12.240 ( 0.000 -0.000 0.000) 0.000 12.781 ( 0.000 0.000 0.000) 0.000 12.781 ( -0.000 0.000 -0.000) 0.000 12.781 ( 0.000 0.000 0.000) 0.000 12.869 ( 0.000 0.000 0.000) 0.000 12.869 ( 0.000 -0.000 -0.000) 0.000 12.869 ( -0.000 -0.000 0.000) 0.000 13.857 ( 0.000 0.000 0.000) 0.000 13.857 ( 0.000 0.000 0.000) 0.000 13.857 ( 0.000 0.000 -0.000) 0.000 13.876 ( 0.000 -0.000 -0.000) 0.000 13.876 ( 0.000 0.000 0.000) 0.000 14.142 ( 0.000 -0.000 0.000) 0.000 14.221 ( 0.000 0.000 0.000) 0.000 14.221 ( -0.000 0.000 -0.000) 0.000 14.221 ( 0.000 0.000 0.000) 0.000 14.453 ( 0.000 0.000 0.000) 0.000 14.453 ( 0.000 0.000 0.000) 0.000 14.453 ( -0.000 0.000 0.000) 0.000 14.486 ( -0.000 0.000 0.000) 0.000 14.486 ( 0.000 -0.000 0.000) 0.000 14.756 ( -0.000 0.000 -0.000) 0.000 14.879 ( 0.000 0.000 -0.000) 0.000 14.879 ( 0.000 0.000 0.000) 0.000 14.879 ( 0.000 0.000 -0.000) 0.000 14.917 ( -0.000 -0.000 -0.000) 0.000 14.917 ( 0.000 -0.000 0.000) 0.000 14.917 ( 0.000 0.000 0.000) 0.000 15.052 ( 0.000 0.000 0.000) 0.000 15.052 ( 0.000 -0.000 -0.000) 0.000 15.250 ( 0.000 -0.000 0.000) 0.000 15.250 ( 0.000 0.000 -0.000) 0.000 15.250 ( -0.000 0.000 -0.000) 0.000 15.272 ( 0.000 0.000 -0.000) 0.000 15.272 ( -0.000 0.000 0.000) 0.000 15.272 ( 0.000 0.000 0.000) 0.000 15.686 ( 0.000 -0.000 0.000) 0.000 15.686 ( 0.000 0.000 -0.000) 0.000 15.686 ( 0.000 0.000 -0.000) 0.000 15.781 ( -0.000 0.000 -0.000) 0.000 15.825 ( 0.000 0.000 0.000) 0.000 15.825 ( 0.000 -0.000 0.000) 0.000 15.825 ( -0.000 0.000 0.000) 0.000 16.149 ( 0.000 -0.000 0.000) 0.000 16.783 ( -0.000 0.000 0.000) 0.000 16.783 ( -0.000 0.000 0.000) 0.000 16.783 ( -0.000 0.000 0.000) 0.000 17.100 ( 0.000 0.000 0.000) 0.000 17.100 ( 0.000 -0.000 0.000) 0.000 17.100 ( 0.000 -0.000 0.000) 0.000 17.298 ( 0.000 -0.000 0.000) 0.000 17.298 ( -0.000 0.000 -0.000) 0.000 17.298 ( 0.000 0.000 0.000) 0.000 17.307 ( 0.000 -0.000 0.000) 0.000 17.307 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 33.782 0.000 0.000) 33.782 0.776 ( 32.588 0.000 0.000) 32.588 1.023 ( 44.104 0.000 0.000) 44.104 2.198 ( -5.790 0.000 0.000) 5.790 2.286 ( 3.842 0.000 0.000) 3.842 2.385 ( -14.682 0.000 0.000) 14.682 2.458 ( -4.333 0.000 0.000) 4.333 2.627 ( -1.126 0.000 0.000) 1.126 2.819 ( -8.904 0.000 0.000) 8.904 2.863 ( -3.154 0.000 0.000) 3.154 2.966 ( -17.382 0.000 0.000) 17.382 3.041 ( 9.799 0.000 0.000) 9.799 3.095 ( -0.173 0.000 0.000) 0.173 3.125 ( 5.880 0.000 0.000) 5.880 3.196 ( 1.680 0.000 0.000) 1.680 3.244 ( -4.954 0.000 0.000) 4.954 3.297 ( -3.755 0.000 0.000) 3.755 3.384 ( -8.917 0.000 0.000) 8.917 3.423 ( -0.399 0.000 0.000) 0.399 3.566 ( 1.685 0.000 0.000) 1.685 3.567 ( 6.212 0.000 0.000) 6.212 3.577 ( 1.721 0.000 0.000) 1.721 3.641 ( 5.254 0.000 0.000) 5.254 3.687 ( 0.803 0.000 0.000) 0.803 3.691 ( -2.603 0.000 0.000) 2.603 3.799 ( 2.303 0.000 0.000) 2.303 3.865 ( 2.587 0.000 0.000) 2.587 3.974 ( -4.794 0.000 0.000) 4.794 4.032 ( -5.249 0.000 0.000) 5.249 4.092 ( -8.110 0.000 0.000) 8.110 4.178 ( 4.058 0.000 0.000) 4.058 4.227 ( -3.307 0.000 0.000) 3.307 4.262 ( -13.167 0.000 0.000) 13.167 4.376 ( 7.844 0.000 0.000) 7.844 4.432 ( -8.038 0.000 0.000) 8.038 4.437 ( -5.618 0.000 0.000) 5.618 4.438 ( 9.157 0.000 0.000) 9.157 4.473 ( 1.808 0.000 0.000) 1.808 4.593 ( -0.921 0.000 0.000) 0.921 4.619 ( -1.555 0.000 0.000) 1.555 4.679 ( 0.951 0.000 0.000) 0.951 4.686 ( 2.269 0.000 0.000) 2.269 4.838 ( 4.261 0.000 0.000) 4.261 4.964 ( -13.633 0.000 0.000) 13.633 5.083 ( -4.215 0.000 0.000) 4.215 5.169 ( -3.431 0.000 0.000) 3.431 5.226 ( 3.170 0.000 0.000) 3.170 5.228 ( -1.734 0.000 0.000) 1.734 5.321 ( 3.933 0.000 0.000) 3.933 5.367 ( 3.874 0.000 0.000) 3.874 5.385 ( 2.982 0.000 0.000) 2.982 5.391 ( 7.238 0.000 0.000) 7.238 5.629 ( -7.194 0.000 0.000) 7.194 5.636 ( -6.221 0.000 0.000) 6.221 5.978 ( 9.900 0.000 0.000) 9.900 5.996 ( 4.245 0.000 0.000) 4.245 6.074 ( 1.345 0.000 0.000) 1.345 6.207 ( -0.925 0.000 0.000) 0.925 6.311 ( -1.128 0.000 0.000) 1.128 6.354 ( 6.197 0.000 0.000) 6.197 6.396 ( -5.457 0.000 0.000) 5.457 6.410 ( 5.485 0.000 0.000) 5.485 6.596 ( -5.625 0.000 0.000) 5.625 6.622 ( 1.201 0.000 0.000) 1.201 6.628 ( 1.371 0.000 0.000) 1.371 6.946 ( -3.239 0.000 0.000) 3.239 7.004 ( -3.916 0.000 0.000) 3.916 7.028 ( -2.988 0.000 0.000) 2.988 7.112 ( -7.410 0.000 0.000) 7.410 7.114 ( -2.178 0.000 0.000) 2.178 7.175 ( 5.655 0.000 0.000) 5.655 7.308 ( -2.776 0.000 0.000) 2.776 7.335 ( -8.138 0.000 0.000) 8.138 7.416 ( 3.759 0.000 0.000) 3.759 7.474 ( -5.732 0.000 0.000) 5.732 7.603 ( -4.071 0.000 0.000) 4.071 7.670 ( -0.998 0.000 0.000) 0.998 7.688 ( 0.822 0.000 0.000) 0.822 7.767 ( -4.942 0.000 0.000) 4.942 7.844 ( -2.463 0.000 0.000) 2.463 7.947 ( -1.880 0.000 0.000) 1.880 7.998 ( -3.826 0.000 0.000) 3.826 8.000 ( 12.941 0.000 0.000) 12.941 8.477 ( -1.613 0.000 0.000) 1.613 8.578 ( -2.379 0.000 0.000) 2.379 8.658 ( 5.833 0.000 0.000) 5.833 8.685 ( 4.771 0.000 0.000) 4.771 8.828 ( 17.077 0.000 0.000) 17.077 8.830 ( 18.226 0.000 0.000) 18.226 8.858 ( -0.428 0.000 0.000) 0.428 8.932 ( 7.441 0.000 0.000) 7.441 9.045 ( 15.237 0.000 0.000) 15.237 9.903 ( -2.919 0.000 0.000) 2.919 9.960 ( -3.293 0.000 0.000) 3.293 9.976 ( 3.639 0.000 0.000) 3.639 10.203 ( 4.463 0.000 0.000) 4.463 10.227 ( -8.101 0.000 0.000) 8.101 10.298 ( -14.872 0.000 0.000) 14.872 10.340 ( -13.246 0.000 0.000) 13.246 10.461 ( -7.617 0.000 0.000) 7.617 10.612 ( 0.272 0.000 0.000) 0.272 10.627 ( 1.971 0.000 0.000) 1.971 10.661 ( 0.231 0.000 0.000) 0.231 10.699 ( 2.425 0.000 0.000) 2.425 10.773 ( -7.614 0.000 0.000) 7.614 10.856 ( -2.792 0.000 0.000) 2.792 10.985 ( 1.193 0.000 0.000) 1.193 11.055 ( -5.663 0.000 0.000) 5.663 11.068 ( 1.557 0.000 0.000) 1.557 11.097 ( -3.650 0.000 0.000) 3.650 11.201 ( -0.008 0.000 0.000) 0.008 11.235 ( 1.707 0.000 0.000) 1.707 11.322 ( 4.824 0.000 0.000) 4.824 11.437 ( 8.190 0.000 0.000) 8.190 11.477 ( 9.199 0.000 0.000) 9.199 11.690 ( -4.322 0.000 0.000) 4.322 11.746 ( 3.814 0.000 0.000) 3.814 11.785 ( 3.270 0.000 0.000) 3.270 11.846 ( 1.031 0.000 0.000) 1.031 11.861 ( 3.359 0.000 0.000) 3.359 11.953 ( 4.878 0.000 0.000) 4.878 12.114 ( -4.917 0.000 0.000) 4.917 12.158 ( -1.314 0.000 0.000) 1.314 12.243 ( 6.153 0.000 0.000) 6.153 12.281 ( 2.271 0.000 0.000) 2.271 12.313 ( 3.249 0.000 0.000) 3.249 12.667 ( -9.828 0.000 0.000) 9.828 12.674 ( -4.982 0.000 0.000) 4.982 12.928 ( 6.192 0.000 0.000) 6.192 12.939 ( 5.679 0.000 0.000) 5.679 13.000 ( 5.886 0.000 0.000) 5.886 13.574 ( -13.196 0.000 0.000) 13.196 13.777 ( -4.876 0.000 0.000) 4.876 13.818 ( -4.180 0.000 0.000) 4.180 13.847 ( -11.375 0.000 0.000) 11.375 13.877 ( -0.860 0.000 0.000) 0.860 14.121 ( 5.096 0.000 0.000) 5.096 14.194 ( -2.248 0.000 0.000) 2.248 14.200 ( -1.881 0.000 0.000) 1.881 14.238 ( 0.795 0.000 0.000) 0.795 14.351 ( 7.103 0.000 0.000) 7.103 14.423 ( 0.579 0.000 0.000) 0.579 14.445 ( 0.475 0.000 0.000) 0.475 14.495 ( 0.535 0.000 0.000) 0.535 14.510 ( 1.469 0.000 0.000) 1.469 14.717 ( -3.860 0.000 0.000) 3.860 14.750 ( 6.400 0.000 0.000) 6.400 14.772 ( -5.490 0.000 0.000) 5.490 14.804 ( -6.898 0.000 0.000) 6.898 14.916 ( -1.146 0.000 0.000) 1.146 14.921 ( -1.100 0.000 0.000) 1.100 14.924 ( 0.494 0.000 0.000) 0.494 14.952 ( -3.288 0.000 0.000) 3.288 15.055 ( 0.296 0.000 0.000) 0.296 15.153 ( -2.238 0.000 0.000) 2.238 15.165 ( -5.920 0.000 0.000) 5.920 15.226 ( 1.142 0.000 0.000) 1.142 15.314 ( 0.921 0.000 0.000) 0.921 15.338 ( 4.395 0.000 0.000) 4.395 15.384 ( 3.608 0.000 0.000) 3.608 15.475 ( -1.085 0.000 0.000) 1.085 15.602 ( -5.126 0.000 0.000) 5.126 15.676 ( -0.633 0.000 0.000) 0.633 15.761 ( -1.001 0.000 0.000) 1.001 15.778 ( 1.432 0.000 0.000) 1.432 15.840 ( 0.643 0.000 0.000) 0.643 16.009 ( 8.542 0.000 0.000) 8.542 16.179 ( 2.276 0.000 0.000) 2.276 16.526 ( -0.733 0.000 0.000) 0.733 16.602 ( -6.193 0.000 0.000) 6.193 16.966 ( 6.609 0.000 0.000) 6.609 17.120 ( 1.692 0.000 0.000) 1.692 17.137 ( 3.077 0.000 0.000) 3.077 17.145 ( 3.222 0.000 0.000) 3.222 17.267 ( -2.604 0.000 0.000) 2.604 17.298 ( -0.888 0.000 0.000) 0.888 17.325 ( 2.935 0.000 0.000) 2.935 17.330 ( 2.739 0.000 0.000) 2.739 17.345 ( 2.861 0.000 0.000) 2.861 17.753 ( -5.450 0.000 0.000) 5.450 ======================= Grid point 2 (3/10) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 29.373 0.000 0.000) 29.373 1.437 ( 27.903 0.000 0.000) 27.903 1.778 ( 15.582 0.000 0.000) 15.582 1.946 ( -18.150 0.000 0.000) 18.150 2.031 ( -8.241 0.000 0.000) 8.241 2.365 ( -12.699 0.000 0.000) 12.699 2.543 ( 15.504 0.000 0.000) 15.504 2.548 ( -7.951 0.000 0.000) 7.951 2.592 ( -0.650 0.000 0.000) 0.650 2.640 ( -5.648 0.000 0.000) 5.648 2.699 ( -5.287 0.000 0.000) 5.287 3.064 ( -18.882 0.000 0.000) 18.882 3.150 ( 6.671 0.000 0.000) 6.671 3.219 ( 1.520 0.000 0.000) 1.520 3.242 ( 0.546 0.000 0.000) 0.546 3.242 ( -1.569 0.000 0.000) 1.569 3.305 ( 4.416 0.000 0.000) 4.416 3.305 ( 11.670 0.000 0.000) 11.670 3.382 ( -2.725 0.000 0.000) 2.725 3.556 ( 0.830 0.000 0.000) 0.830 3.589 ( -10.140 0.000 0.000) 10.140 3.591 ( -0.609 0.000 0.000) 0.609 3.706 ( 0.653 0.000 0.000) 0.653 3.716 ( 0.905 0.000 0.000) 0.905 3.747 ( 3.084 0.000 0.000) 3.084 3.782 ( -2.891 0.000 0.000) 2.891 3.863 ( -0.335 0.000 0.000) 0.335 3.901 ( -4.499 0.000 0.000) 4.499 3.908 ( 0.392 0.000 0.000) 0.392 3.967 ( 0.337 0.000 0.000) 0.337 4.023 ( -4.341 0.000 0.000) 4.341 4.124 ( -6.236 0.000 0.000) 6.236 4.311 ( 6.502 0.000 0.000) 6.502 4.312 ( -2.967 0.000 0.000) 2.967 4.322 ( -3.815 0.000 0.000) 3.815 4.424 ( -3.257 0.000 0.000) 3.257 4.511 ( 2.780 0.000 0.000) 2.780 4.604 ( 2.620 0.000 0.000) 2.620 4.617 ( 2.365 0.000 0.000) 2.365 4.660 ( -3.873 0.000 0.000) 3.873 4.670 ( -1.927 0.000 0.000) 1.927 4.683 ( 4.799 0.000 0.000) 4.799 4.791 ( -0.160 0.000 0.000) 0.160 4.808 ( -4.295 0.000 0.000) 4.295 5.062 ( 0.730 0.000 0.000) 0.730 5.091 ( -2.806 0.000 0.000) 2.806 5.239 ( 3.605 0.000 0.000) 3.605 5.322 ( 4.290 0.000 0.000) 4.290 5.353 ( -3.636 0.000 0.000) 3.636 5.384 ( 1.741 0.000 0.000) 1.741 5.405 ( -0.379 0.000 0.000) 0.379 5.459 ( -5.948 0.000 0.000) 5.948 5.544 ( 3.104 0.000 0.000) 3.104 5.575 ( -0.225 0.000 0.000) 0.225 5.999 ( 2.154 0.000 0.000) 2.154 6.106 ( -6.522 0.000 0.000) 6.522 6.222 ( 11.839 0.000 0.000) 11.839 6.259 ( 9.780 0.000 0.000) 9.780 6.315 ( 0.312 0.000 0.000) 0.312 6.324 ( -1.211 0.000 0.000) 1.211 6.409 ( -2.956 0.000 0.000) 2.956 6.454 ( -7.862 0.000 0.000) 7.862 6.522 ( 4.049 0.000 0.000) 4.049 6.589 ( -3.345 0.000 0.000) 3.345 6.675 ( 4.199 0.000 0.000) 4.199 6.819 ( -8.967 0.000 0.000) 8.967 6.882 ( -1.809 0.000 0.000) 1.809 6.906 ( -4.596 0.000 0.000) 4.596 7.061 ( -0.345 0.000 0.000) 0.345 7.071 ( -1.385 0.000 0.000) 1.385 7.240 ( -1.269 0.000 0.000) 1.269 7.247 ( -1.852 0.000 0.000) 1.852 7.341 ( 7.901 0.000 0.000) 7.901 7.446 ( 2.967 0.000 0.000) 2.967 7.494 ( -6.034 0.000 0.000) 6.034 7.498 ( 2.190 0.000 0.000) 2.190 7.627 ( -2.623 0.000 0.000) 2.623 7.629 ( -5.665 0.000 0.000) 5.665 7.714 ( 1.908 0.000 0.000) 1.908 7.772 ( -3.252 0.000 0.000) 3.252 7.924 ( -0.158 0.000 0.000) 0.158 7.939 ( -1.565 0.000 0.000) 1.565 8.308 ( 14.004 0.000 0.000) 14.004 8.475 ( 1.323 0.000 0.000) 1.323 8.522 ( -2.645 0.000 0.000) 2.645 8.578 ( -10.351 0.000 0.000) 10.351 8.767 ( 4.060 0.000 0.000) 4.060 8.831 ( -1.937 0.000 0.000) 1.937 9.220 ( 15.672 0.000 0.000) 15.672 9.254 ( 14.002 0.000 0.000) 14.002 9.258 ( 18.443 0.000 0.000) 18.443 9.387 ( 11.119 0.000 0.000) 11.119 9.820 ( -3.698 0.000 0.000) 3.698 9.925 ( -3.969 0.000 0.000) 3.969 9.963 ( -9.874 0.000 0.000) 9.874 9.993 ( -7.872 0.000 0.000) 7.872 10.058 ( -10.516 0.000 0.000) 10.516 10.095 ( 6.362 0.000 0.000) 6.362 10.123 ( -13.676 0.000 0.000) 13.676 10.249 ( -7.772 0.000 0.000) 7.772 10.626 ( 1.084 0.000 0.000) 1.084 10.638 ( 0.350 0.000 0.000) 0.350 10.666 ( 1.794 0.000 0.000) 1.794 10.704 ( -1.381 0.000 0.000) 1.381 10.767 ( 4.431 0.000 0.000) 4.431 10.862 ( 0.716 0.000 0.000) 0.716 10.952 ( -6.417 0.000 0.000) 6.417 10.960 ( -3.472 0.000 0.000) 3.472 11.020 ( 1.908 0.000 0.000) 1.908 11.058 ( -1.451 0.000 0.000) 1.451 11.240 ( 2.134 0.000 0.000) 2.134 11.262 ( 0.308 0.000 0.000) 0.308 11.455 ( 5.749 0.000 0.000) 5.749 11.559 ( -3.562 0.000 0.000) 3.562 11.589 ( 5.940 0.000 0.000) 5.940 11.697 ( 6.198 0.000 0.000) 6.198 11.699 ( -4.170 0.000 0.000) 4.170 11.810 ( -3.657 0.000 0.000) 3.657 11.934 ( 3.430 0.000 0.000) 3.430 11.987 ( 4.086 0.000 0.000) 4.086 12.048 ( 5.053 0.000 0.000) 5.053 12.061 ( 4.424 0.000 0.000) 4.424 12.133 ( -1.855 0.000 0.000) 1.855 12.261 ( -6.149 0.000 0.000) 6.149 12.375 ( 2.619 0.000 0.000) 2.619 12.433 ( 9.073 0.000 0.000) 9.073 12.459 ( -7.067 0.000 0.000) 7.067 12.573 ( -4.536 0.000 0.000) 4.536 13.049 ( 3.978 0.000 0.000) 3.978 13.057 ( 3.551 0.000 0.000) 3.551 13.135 ( 6.996 0.000 0.000) 6.996 13.318 ( -10.148 0.000 0.000) 10.148 13.642 ( -5.250 0.000 0.000) 5.250 13.656 ( -5.177 0.000 0.000) 5.177 13.754 ( -0.471 0.000 0.000) 0.471 13.811 ( -4.507 0.000 0.000) 4.507 14.155 ( -1.259 0.000 0.000) 1.259 14.155 ( -0.814 0.000 0.000) 0.814 14.179 ( 1.585 0.000 0.000) 1.585 14.230 ( -1.813 0.000 0.000) 1.813 14.433 ( 3.175 0.000 0.000) 3.175 14.449 ( 1.197 0.000 0.000) 1.197 14.482 ( -1.893 0.000 0.000) 1.893 14.497 ( -2.340 0.000 0.000) 2.340 14.570 ( 6.972 0.000 0.000) 6.972 14.641 ( -1.184 0.000 0.000) 1.184 14.669 ( -3.412 0.000 0.000) 3.412 14.687 ( -4.267 0.000 0.000) 4.267 14.864 ( 3.715 0.000 0.000) 3.715 14.881 ( -0.474 0.000 0.000) 0.474 14.891 ( -1.219 0.000 0.000) 1.219 14.914 ( -1.237 0.000 0.000) 1.237 14.967 ( 2.421 0.000 0.000) 2.421 15.044 ( -4.724 0.000 0.000) 4.724 15.072 ( 1.415 0.000 0.000) 1.415 15.113 ( -2.020 0.000 0.000) 2.020 15.265 ( 2.416 0.000 0.000) 2.416 15.312 ( -1.255 0.000 0.000) 1.255 15.396 ( 1.273 0.000 0.000) 1.273 15.411 ( -0.172 0.000 0.000) 0.172 15.458 ( -0.119 0.000 0.000) 0.119 15.494 ( -3.850 0.000 0.000) 3.850 15.707 ( 2.350 0.000 0.000) 2.350 15.744 ( -0.945 0.000 0.000) 0.945 15.815 ( 1.581 0.000 0.000) 1.581 15.840 ( -0.668 0.000 0.000) 0.668 16.163 ( 5.150 0.000 0.000) 5.150 16.215 ( 0.245 0.000 0.000) 0.245 16.508 ( -0.585 0.000 0.000) 0.585 16.519 ( -1.884 0.000 0.000) 1.884 17.086 ( 4.939 0.000 0.000) 4.939 17.159 ( 1.141 0.000 0.000) 1.141 17.186 ( 0.228 0.000 0.000) 0.228 17.193 ( -3.594 0.000 0.000) 3.594 17.209 ( 3.222 0.000 0.000) 3.222 17.267 ( -2.040 0.000 0.000) 2.040 17.395 ( 2.292 0.000 0.000) 2.292 17.402 ( 1.644 0.000 0.000) 1.644 17.431 ( 6.756 0.000 0.000) 6.756 17.599 ( -8.131 0.000 0.000) 8.131 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 17.170 17.170 0.000) 24.283 1.035 ( 22.409 22.409 0.000) 31.691 1.559 ( 29.211 29.211 0.000) 41.310 2.167 ( -5.729 -5.729 0.000) 8.102 2.213 ( -0.919 -0.919 0.000) 1.300 2.322 ( -6.503 -6.503 0.000) 9.197 2.402 ( -2.324 -2.324 0.000) 3.287 2.564 ( -5.544 -5.544 0.000) 7.840 2.715 ( -14.585 -14.585 0.000) 20.627 2.774 ( -5.282 -5.282 0.000) 7.469 2.905 ( -4.827 -4.827 0.000) 6.827 3.073 ( -1.088 -1.088 0.000) 1.539 3.076 ( -1.788 -1.788 0.000) 2.528 3.140 ( 5.794 5.794 0.000) 8.194 3.217 ( -1.196 -1.196 0.000) 1.691 3.245 ( -4.320 -4.320 0.000) 6.110 3.295 ( 4.402 4.402 0.000) 6.226 3.333 ( 0.384 0.384 0.000) 0.543 3.387 ( -2.377 -2.377 0.000) 3.361 3.502 ( -1.584 -1.584 0.000) 2.239 3.547 ( -0.993 -0.993 0.000) 1.404 3.593 ( 2.441 2.441 0.000) 3.452 3.627 ( 0.623 0.623 0.000) 0.882 3.657 ( -3.672 -3.672 0.000) 5.193 3.750 ( 0.850 0.850 0.000) 1.202 3.826 ( 0.463 0.463 0.000) 0.654 3.897 ( 1.732 1.732 0.000) 2.450 3.927 ( -4.411 -4.411 0.000) 6.238 3.977 ( -2.899 -2.899 0.000) 4.100 4.156 ( 2.729 2.729 0.000) 3.860 4.180 ( 1.368 1.368 0.000) 1.934 4.264 ( -1.616 -1.616 0.000) 2.285 4.295 ( -2.112 -2.112 0.000) 2.987 4.332 ( -0.749 -0.749 0.000) 1.060 4.378 ( -4.731 -4.731 0.000) 6.691 4.393 ( 1.470 1.470 0.000) 2.079 4.489 ( 1.164 1.164 0.000) 1.646 4.518 ( 2.200 2.200 0.000) 3.111 4.540 ( -2.053 -2.053 0.000) 2.904 4.594 ( -0.623 -0.623 0.000) 0.882 4.628 ( -0.202 -0.202 0.000) 0.286 4.664 ( -0.824 -0.824 0.000) 1.165 4.961 ( -1.012 -1.012 0.000) 1.431 4.978 ( -5.000 -5.000 0.000) 7.071 4.991 ( 3.300 3.300 0.000) 4.667 5.084 ( -2.494 -2.494 0.000) 3.527 5.178 ( -0.725 -0.725 0.000) 1.025 5.200 ( -0.019 -0.019 0.000) 0.027 5.326 ( 2.380 2.380 0.000) 3.366 5.361 ( -0.096 -0.096 0.000) 0.136 5.433 ( -1.595 -1.595 0.000) 2.256 5.486 ( 2.889 2.889 0.000) 4.085 5.581 ( -1.000 -1.000 0.000) 1.415 5.671 ( 0.153 0.153 0.000) 0.216 6.023 ( 0.250 0.250 0.000) 0.353 6.076 ( 5.403 5.403 0.000) 7.642 6.091 ( 6.130 6.130 0.000) 8.669 6.225 ( 1.099 1.099 0.000) 1.554 6.324 ( 0.306 0.306 0.000) 0.432 6.344 ( -1.383 -1.383 0.000) 1.956 6.403 ( 0.530 0.530 0.000) 0.750 6.426 ( 3.591 3.591 0.000) 5.078 6.553 ( -2.595 -2.595 0.000) 3.669 6.613 ( 0.340 0.340 0.000) 0.481 6.677 ( 1.184 1.184 0.000) 1.675 6.929 ( -3.412 -3.412 0.000) 4.825 6.952 ( -1.419 -1.419 0.000) 2.006 6.962 ( -7.897 -7.897 0.000) 11.168 7.056 ( -4.644 -4.644 0.000) 6.567 7.150 ( 1.985 1.985 0.000) 2.808 7.153 ( -0.060 -0.060 0.000) 0.085 7.274 ( -4.448 -4.448 0.000) 6.290 7.316 ( -0.461 -0.461 0.000) 0.653 7.355 ( -1.728 -1.728 0.000) 2.444 7.462 ( -1.964 -1.964 0.000) 2.778 7.507 ( -3.526 -3.526 0.000) 4.986 7.597 ( -3.448 -3.448 0.000) 4.876 7.754 ( -2.267 -2.267 0.000) 3.205 7.809 ( 1.096 1.096 0.000) 1.549 7.877 ( -3.162 -3.162 0.000) 4.471 7.884 ( -0.945 -0.945 0.000) 1.337 7.946 ( 2.973 2.973 0.000) 4.205 8.076 ( 5.708 5.708 0.000) 8.073 8.546 ( 2.780 2.780 0.000) 3.932 8.661 ( 2.962 2.962 0.000) 4.189 8.683 ( -1.296 -1.296 0.000) 1.833 8.761 ( 6.884 6.884 0.000) 9.736 8.836 ( 5.082 5.082 0.000) 7.187 8.870 ( 7.820 7.820 0.000) 11.060 8.971 ( 5.203 5.203 0.000) 7.358 9.068 ( 12.968 12.968 0.000) 18.339 9.157 ( 12.141 12.141 0.000) 17.171 9.905 ( -1.629 -1.629 0.000) 2.303 9.937 ( -0.189 -0.189 0.000) 0.267 9.989 ( 1.247 1.247 0.000) 1.763 10.039 ( -12.217 -12.217 0.000) 17.277 10.155 ( -9.935 -9.935 0.000) 14.050 10.300 ( 1.628 1.628 0.000) 2.303 10.338 ( -4.813 -4.813 0.000) 6.807 10.443 ( -10.706 -10.706 0.000) 15.140 10.472 ( -0.949 -0.949 0.000) 1.342 10.611 ( -2.736 -2.736 0.000) 3.869 10.647 ( 0.979 0.979 0.000) 1.385 10.691 ( 1.306 1.306 0.000) 1.847 10.798 ( -2.586 -2.586 0.000) 3.658 10.824 ( 2.041 2.041 0.000) 2.886 10.959 ( 0.038 0.038 0.000) 0.053 10.991 ( -4.713 -4.713 0.000) 6.666 11.068 ( -3.065 -3.065 0.000) 4.335 11.167 ( 2.208 2.208 0.000) 3.122 11.188 ( 4.933 4.933 0.000) 6.977 11.219 ( -1.795 -1.795 0.000) 2.539 11.361 ( 3.475 3.475 0.000) 4.915 11.479 ( 2.951 2.951 0.000) 4.174 11.527 ( 4.879 4.879 0.000) 6.900 11.632 ( -3.622 -3.622 0.000) 5.123 11.805 ( -0.162 -0.162 0.000) 0.229 11.813 ( 2.107 2.107 0.000) 2.979 11.875 ( 4.228 4.228 0.000) 5.980 11.894 ( 1.716 1.716 0.000) 2.427 11.971 ( 2.681 2.681 0.000) 3.791 12.053 ( -3.298 -3.298 0.000) 4.665 12.140 ( -0.937 -0.937 0.000) 1.326 12.262 ( 1.789 1.789 0.000) 2.530 12.357 ( 3.062 3.062 0.000) 4.330 12.370 ( 5.443 5.443 0.000) 7.697 12.679 ( 0.158 0.158 0.000) 0.224 12.698 ( -3.120 -3.120 0.000) 4.413 12.831 ( 0.669 0.669 0.000) 0.946 13.003 ( 3.176 3.176 0.000) 4.492 13.029 ( 3.276 3.276 0.000) 4.633 13.518 ( -6.291 -6.291 0.000) 8.896 13.598 ( -7.339 -7.339 0.000) 10.379 13.736 ( -8.068 -8.068 0.000) 11.411 13.801 ( -2.642 -2.642 0.000) 3.736 13.985 ( -4.844 -4.844 0.000) 6.851 14.024 ( 1.340 1.340 0.000) 1.895 14.131 ( -2.904 -2.904 0.000) 4.108 14.219 ( 0.373 0.373 0.000) 0.528 14.299 ( 1.095 1.095 0.000) 1.549 14.399 ( 2.809 2.809 0.000) 3.972 14.420 ( 3.525 3.525 0.000) 4.985 14.507 ( 1.534 1.534 0.000) 2.169 14.519 ( 3.413 3.413 0.000) 4.827 14.610 ( 2.042 2.042 0.000) 2.888 14.670 ( -2.622 -2.622 0.000) 3.708 14.683 ( -2.696 -2.696 0.000) 3.813 14.757 ( -3.725 -3.725 0.000) 5.268 14.798 ( 0.190 0.190 0.000) 0.269 14.883 ( -0.910 -0.910 0.000) 1.287 14.889 ( -1.254 -1.254 0.000) 1.774 14.930 ( -2.757 -2.757 0.000) 3.899 14.932 ( -0.136 -0.136 0.000) 0.192 15.002 ( -1.288 -1.288 0.000) 1.822 15.057 ( -2.790 -2.790 0.000) 3.946 15.171 ( -1.919 -1.919 0.000) 2.714 15.235 ( -1.520 -1.520 0.000) 2.149 15.298 ( -0.075 -0.075 0.000) 0.106 15.355 ( 0.896 0.896 0.000) 1.268 15.376 ( -0.466 -0.466 0.000) 0.659 15.516 ( 1.100 1.100 0.000) 1.556 15.547 ( -3.545 -3.545 0.000) 5.014 15.683 ( -0.733 -0.733 0.000) 1.036 15.740 ( -1.423 -1.423 0.000) 2.012 15.775 ( 3.354 3.354 0.000) 4.743 15.905 ( 2.260 2.260 0.000) 3.196 16.067 ( 5.203 5.203 0.000) 7.358 16.206 ( 2.085 2.085 0.000) 2.948 16.500 ( -1.397 -1.397 0.000) 1.976 16.550 ( -3.493 -3.493 0.000) 4.940 17.060 ( 5.391 5.391 0.000) 7.624 17.065 ( -2.048 -2.048 0.000) 2.897 17.103 ( -0.761 -0.761 0.000) 1.076 17.172 ( 1.880 1.880 0.000) 2.659 17.237 ( -1.556 -1.556 0.000) 2.200 17.305 ( -0.115 -0.115 0.000) 0.163 17.360 ( 3.451 3.451 0.000) 4.880 17.379 ( 3.170 3.170 0.000) 4.484 17.408 ( 5.422 5.422 0.000) 7.668 17.803 ( -0.898 -0.898 0.000) 1.270 ======================= Grid point 7 (5/10) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 29.544 -2.895 0.000) 29.685 1.556 ( 22.999 11.532 0.000) 25.728 1.855 ( -14.288 -0.712 0.000) 14.306 1.962 ( -9.942 1.420 0.000) 10.042 2.107 ( -2.237 2.192 0.000) 3.132 2.283 ( -13.498 -12.447 0.000) 18.361 2.336 ( 5.686 -3.475 0.000) 6.664 2.445 ( -1.072 -2.699 0.000) 2.904 2.605 ( 6.145 -4.434 0.000) 7.577 2.680 ( 3.968 2.124 0.000) 4.501 2.708 ( -8.737 0.029 0.000) 8.737 2.994 ( -11.181 -8.983 0.000) 14.343 3.122 ( 5.347 -5.742 0.000) 7.846 3.136 ( 0.748 -1.484 0.000) 1.662 3.178 ( -2.344 -0.322 0.000) 2.366 3.244 ( -4.811 -2.326 0.000) 5.344 3.356 ( 1.009 0.470 0.000) 1.113 3.371 ( 2.859 3.945 0.000) 4.872 3.398 ( 7.238 7.044 0.000) 10.100 3.510 ( 0.664 -3.012 0.000) 3.085 3.552 ( 0.750 -2.390 0.000) 2.505 3.599 ( -3.252 -4.707 0.000) 5.722 3.622 ( 2.353 -2.637 0.000) 3.534 3.671 ( 2.572 -1.720 0.000) 3.094 3.721 ( -2.604 -1.622 0.000) 3.068 3.771 ( -6.224 -3.770 0.000) 7.276 3.822 ( 0.061 -2.217 0.000) 2.218 3.912 ( -6.848 6.351 0.000) 9.339 4.004 ( 4.124 4.300 0.000) 5.958 4.054 ( -3.269 6.269 0.000) 7.070 4.150 ( -2.646 1.876 0.000) 3.243 4.175 ( -5.242 -0.203 0.000) 5.246 4.252 ( 1.630 -0.096 0.000) 1.633 4.274 ( -1.658 3.606 0.000) 3.969 4.368 ( -0.311 -2.265 0.000) 2.286 4.386 ( -3.265 -0.488 0.000) 3.301 4.519 ( 3.573 1.684 0.000) 3.950 4.566 ( 0.169 -1.643 0.000) 1.652 4.608 ( 1.431 -2.293 0.000) 2.703 4.628 ( 4.838 -1.345 0.000) 5.021 4.635 ( 0.220 -1.380 0.000) 1.397 4.699 ( 3.546 -0.756 0.000) 3.626 4.813 ( -3.638 4.283 0.000) 5.619 4.870 ( -5.792 0.969 0.000) 5.873 5.075 ( 0.749 -0.019 0.000) 0.749 5.099 ( 0.000 1.046 0.000) 1.046 5.165 ( 3.763 -1.983 0.000) 4.254 5.272 ( 4.420 -2.617 0.000) 5.137 5.295 ( -6.210 -2.841 0.000) 6.829 5.358 ( -2.954 -4.007 0.000) 4.978 5.418 ( 4.367 0.171 0.000) 4.371 5.491 ( -2.049 3.352 0.000) 3.929 5.605 ( 1.805 1.903 0.000) 2.622 5.642 ( -1.806 2.035 0.000) 2.721 6.035 ( 2.563 3.717 0.000) 4.515 6.122 ( -3.877 3.037 0.000) 4.925 6.256 ( 7.371 1.256 0.000) 7.477 6.277 ( 1.976 -1.930 0.000) 2.762 6.336 ( 5.137 4.344 0.000) 6.728 6.349 ( 1.584 3.289 0.000) 3.651 6.431 ( -1.753 0.250 0.000) 1.770 6.462 ( -3.119 0.956 0.000) 3.262 6.511 ( 2.267 0.097 0.000) 2.269 6.606 ( -3.945 1.343 0.000) 4.167 6.675 ( 2.267 0.373 0.000) 2.298 6.780 ( -7.083 -3.484 0.000) 7.893 6.853 ( -2.369 -2.698 0.000) 3.591 6.870 ( -3.772 -0.305 0.000) 3.784 7.046 ( 2.803 -3.286 0.000) 4.319 7.122 ( -2.956 1.926 0.000) 3.528 7.165 ( -1.686 -4.622 0.000) 4.920 7.186 ( -1.808 -3.735 0.000) 4.150 7.328 ( 3.905 -0.996 0.000) 4.030 7.388 ( 2.612 -3.488 0.000) 4.358 7.439 ( -1.911 -2.948 0.000) 3.513 7.479 ( -4.063 -1.776 0.000) 4.434 7.510 ( 2.526 -3.914 0.000) 4.658 7.643 ( -7.014 -1.229 0.000) 7.120 7.798 ( -0.759 -2.464 0.000) 2.578 7.805 ( -1.544 -3.099 0.000) 3.463 7.914 ( 2.409 4.177 0.000) 4.822 7.959 ( -1.450 6.851 0.000) 7.003 8.302 ( 12.290 -0.528 0.000) 12.301 8.548 ( -9.699 -3.148 0.000) 10.197 8.587 ( 2.005 8.347 0.000) 8.584 8.639 ( -2.541 9.535 0.000) 9.868 8.877 ( 3.900 9.486 0.000) 10.256 8.926 ( -0.406 8.894 0.000) 8.904 9.177 ( 18.340 -3.480 0.000) 18.667 9.236 ( 16.089 0.451 0.000) 16.095 9.360 ( 8.857 6.848 0.000) 11.195 9.442 ( 5.480 5.168 0.000) 7.532 9.764 ( -5.146 -10.164 0.000) 11.392 9.826 ( -5.712 -3.394 0.000) 6.645 9.910 ( -6.224 -4.065 0.000) 7.434 9.963 ( -0.781 -1.351 0.000) 1.561 10.019 ( -7.696 -4.490 0.000) 8.910 10.074 ( -10.629 -0.858 0.000) 10.664 10.174 ( -2.757 -0.198 0.000) 2.764 10.279 ( -6.063 1.346 0.000) 6.211 10.565 ( 4.677 -3.105 0.000) 5.614 10.608 ( 0.385 -2.260 0.000) 2.293 10.658 ( 0.556 -0.141 0.000) 0.574 10.685 ( -1.124 1.379 0.000) 1.779 10.795 ( 1.983 -2.016 0.000) 2.828 10.868 ( -0.144 0.968 0.000) 0.979 10.886 ( -1.082 -3.331 0.000) 3.502 10.974 ( -2.921 -1.662 0.000) 3.361 11.017 ( 1.179 0.842 0.000) 1.449 11.083 ( -4.196 4.579 0.000) 6.210 11.293 ( 4.085 4.377 0.000) 5.987 11.324 ( 3.326 0.491 0.000) 3.362 11.394 ( 2.390 0.084 0.000) 2.392 11.492 ( -4.165 -4.975 0.000) 6.488 11.614 ( 4.036 1.419 0.000) 4.278 11.665 ( 6.239 -1.746 0.000) 6.479 11.721 ( -5.065 0.319 0.000) 5.075 11.795 ( -4.132 -2.859 0.000) 5.024 11.913 ( 1.342 -2.121 0.000) 2.510 11.947 ( -1.059 -2.859 0.000) 3.049 12.061 ( 4.047 0.539 0.000) 4.083 12.102 ( 8.178 4.789 0.000) 9.477 12.121 ( -0.766 -0.242 0.000) 0.803 12.260 ( -3.561 0.399 0.000) 3.583 12.421 ( 3.081 3.755 0.000) 4.858 12.509 ( 1.433 6.514 0.000) 6.670 12.550 ( -0.813 6.537 0.000) 6.587 12.662 ( -2.999 7.149 0.000) 7.753 12.950 ( 6.296 -6.594 0.000) 9.117 13.038 ( -1.019 -2.530 0.000) 2.727 13.143 ( 7.000 -0.563 0.000) 7.023 13.324 ( -9.448 0.312 0.000) 9.453 13.521 ( -0.377 -8.145 0.000) 8.154 13.579 ( -5.277 -5.957 0.000) 7.958 13.744 ( -0.849 -1.940 0.000) 2.118 13.820 ( -7.086 -1.021 0.000) 7.159 14.064 ( 0.544 -3.415 0.000) 3.458 14.081 ( -1.294 -4.072 0.000) 4.273 14.229 ( 1.380 1.905 0.000) 2.352 14.279 ( -2.327 1.653 0.000) 2.855 14.466 ( 2.472 2.577 0.000) 3.571 14.480 ( 1.494 2.009 0.000) 2.503 14.525 ( -2.818 2.849 0.000) 4.007 14.526 ( -2.834 3.059 0.000) 4.170 14.572 ( 2.894 -0.008 0.000) 2.894 14.637 ( -1.499 -0.055 0.000) 1.500 14.674 ( 2.218 0.163 0.000) 2.224 14.749 ( -3.006 1.802 0.000) 3.505 14.791 ( 3.000 -3.278 0.000) 4.444 14.856 ( -2.973 -2.878 0.000) 4.138 14.880 ( 0.810 -1.049 0.000) 1.326 14.901 ( -0.439 -2.150 0.000) 2.195 14.937 ( 1.750 -1.498 0.000) 2.304 14.991 ( -2.075 -3.556 0.000) 4.117 15.037 ( 1.826 -1.777 0.000) 2.547 15.101 ( -3.332 -0.142 0.000) 3.335 15.222 ( 0.891 -4.169 0.000) 4.263 15.271 ( -2.750 -4.576 0.000) 5.339 15.364 ( 0.321 -0.926 0.000) 0.980 15.372 ( -0.253 -1.533 0.000) 1.553 15.497 ( -0.369 1.311 0.000) 1.362 15.511 ( -1.107 2.138 0.000) 2.407 15.687 ( 0.935 -1.793 0.000) 2.022 15.711 ( -1.207 -1.876 0.000) 2.231 15.862 ( 3.639 4.112 0.000) 5.491 15.915 ( -1.114 4.109 0.000) 4.257 16.185 ( 4.580 1.869 0.000) 4.947 16.237 ( -0.056 1.578 0.000) 1.579 16.478 ( -0.377 -1.832 0.000) 1.871 16.492 ( -1.682 -1.759 0.000) 2.434 17.053 ( 0.992 -4.920 0.000) 5.019 17.083 ( -1.281 -5.184 0.000) 5.340 17.161 ( 2.802 2.756 0.000) 3.930 17.193 ( -0.555 1.999 0.000) 2.074 17.233 ( 1.903 0.789 0.000) 2.060 17.281 ( -1.909 1.010 0.000) 2.160 17.442 ( 2.772 3.688 0.000) 4.614 17.449 ( 2.140 3.800 0.000) 4.362 17.539 ( 6.961 6.587 0.000) 9.584 17.702 ( -7.177 4.833 0.000) 8.653 ======================= Grid point 12 (6/10) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 12.137 12.137 0.000) 17.164 1.695 ( -9.791 -9.791 0.000) 13.847 1.853 ( 3.494 3.494 0.000) 4.942 1.886 ( -3.305 -3.305 0.000) 4.674 2.027 ( -1.079 -1.079 0.000) 1.525 2.109 ( -1.783 -1.783 0.000) 2.521 2.388 ( 1.235 1.235 0.000) 1.747 2.449 ( -0.026 -0.026 0.000) 0.036 2.482 ( -1.799 -1.799 0.000) 2.544 2.599 ( -8.229 -8.229 0.000) 11.638 2.738 ( 2.505 2.505 0.000) 3.542 2.818 ( -5.340 -5.340 0.000) 7.552 3.048 ( 1.113 1.113 0.000) 1.574 3.150 ( -6.200 -6.200 0.000) 8.768 3.160 ( 3.676 3.676 0.000) 5.198 3.212 ( 0.255 0.255 0.000) 0.361 3.383 ( 0.689 0.689 0.000) 0.974 3.403 ( -1.168 -1.168 0.000) 1.652 3.432 ( 0.290 0.290 0.000) 0.410 3.468 ( -3.083 -3.083 0.000) 4.360 3.550 ( 2.282 2.282 0.000) 3.227 3.560 ( 2.400 2.400 0.000) 3.395 3.614 ( -2.536 -2.536 0.000) 3.586 3.620 ( 0.384 0.384 0.000) 0.542 3.664 ( -4.478 -4.478 0.000) 6.333 3.677 ( -2.262 -2.262 0.000) 3.199 3.859 ( 7.842 7.842 0.000) 11.090 4.019 ( -3.887 -3.887 0.000) 5.497 4.048 ( 0.352 0.352 0.000) 0.498 4.092 ( 2.542 2.542 0.000) 3.594 4.161 ( 0.271 0.271 0.000) 0.383 4.218 ( -0.774 -0.774 0.000) 1.095 4.249 ( 1.560 1.560 0.000) 2.206 4.303 ( 1.799 1.799 0.000) 2.543 4.344 ( -0.013 -0.013 0.000) 0.018 4.370 ( -3.076 -3.076 0.000) 4.350 4.526 ( -2.126 -2.126 0.000) 3.007 4.533 ( -2.656 -2.656 0.000) 3.757 4.606 ( 3.837 3.837 0.000) 5.427 4.639 ( 4.984 4.984 0.000) 7.049 4.662 ( 1.043 1.043 0.000) 1.475 4.726 ( 3.089 3.089 0.000) 4.369 4.807 ( -3.788 -3.788 0.000) 5.357 4.848 ( -3.677 -3.677 0.000) 5.200 5.079 ( 2.336 2.336 0.000) 3.303 5.133 ( 0.595 0.595 0.000) 0.842 5.149 ( -0.962 -0.962 0.000) 1.361 5.207 ( -4.515 -4.515 0.000) 6.385 5.279 ( 3.527 3.527 0.000) 4.988 5.340 ( 0.179 0.179 0.000) 0.253 5.414 ( 1.319 1.319 0.000) 1.865 5.496 ( -3.261 -3.261 0.000) 4.612 5.615 ( 0.291 0.291 0.000) 0.411 5.634 ( -1.423 -1.423 0.000) 2.012 6.143 ( 5.209 5.209 0.000) 7.366 6.219 ( 1.687 1.687 0.000) 2.385 6.226 ( 0.242 0.242 0.000) 0.342 6.257 ( -0.588 -0.588 0.000) 0.832 6.367 ( -0.372 -0.372 0.000) 0.526 6.405 ( -2.348 -2.348 0.000) 3.320 6.435 ( 1.578 1.578 0.000) 2.231 6.481 ( -1.911 -1.911 0.000) 2.702 6.556 ( 6.922 6.922 0.000) 9.789 6.661 ( -0.742 -0.742 0.000) 1.049 6.681 ( 3.082 3.082 0.000) 4.359 6.730 ( -0.792 -0.792 0.000) 1.121 6.816 ( -0.129 -0.129 0.000) 0.182 6.896 ( -2.165 -2.165 0.000) 3.062 6.915 ( -1.503 -1.503 0.000) 2.126 7.026 ( -6.673 -6.673 0.000) 9.437 7.150 ( 1.428 1.428 0.000) 2.020 7.171 ( -0.241 -0.241 0.000) 0.341 7.301 ( -0.296 -0.296 0.000) 0.418 7.352 ( -3.994 -3.994 0.000) 5.649 7.394 ( 2.712 2.712 0.000) 3.835 7.449 ( -1.729 -1.729 0.000) 2.445 7.474 ( 1.165 1.165 0.000) 1.648 7.563 ( -5.523 -5.523 0.000) 7.811 7.708 ( -2.589 -2.589 0.000) 3.661 7.716 ( -2.935 -2.935 0.000) 4.151 8.044 ( 5.594 5.594 0.000) 7.911 8.099 ( 2.293 2.293 0.000) 3.242 8.315 ( 3.368 3.368 0.000) 4.763 8.440 ( -6.379 -6.379 0.000) 9.021 8.757 ( 6.484 6.484 0.000) 9.170 8.819 ( 3.046 3.046 0.000) 4.308 9.104 ( 8.569 8.569 0.000) 12.118 9.154 ( 6.799 6.799 0.000) 9.615 9.174 ( 4.813 4.813 0.000) 6.806 9.252 ( 5.069 5.069 0.000) 7.168 9.461 ( -8.919 -8.919 0.000) 12.613 9.536 ( 6.874 6.874 0.000) 9.721 9.632 ( -10.742 -10.742 0.000) 15.191 9.665 ( 8.662 8.662 0.000) 12.249 9.790 ( -9.931 -9.931 0.000) 14.044 9.859 ( -6.372 -6.372 0.000) 9.012 9.990 ( -0.894 -0.894 0.000) 1.264 10.014 ( -2.917 -2.917 0.000) 4.125 10.154 ( 2.044 2.044 0.000) 2.891 10.244 ( -4.294 -4.294 0.000) 6.072 10.577 ( 2.591 2.591 0.000) 3.664 10.596 ( 1.056 1.056 0.000) 1.494 10.668 ( 0.517 0.517 0.000) 0.732 10.704 ( -1.193 -1.193 0.000) 1.687 10.743 ( -0.447 -0.447 0.000) 0.632 10.787 ( -3.835 -3.835 0.000) 5.424 10.889 ( 0.682 0.682 0.000) 0.965 10.925 ( -2.381 -2.381 0.000) 3.367 11.102 ( 6.162 6.162 0.000) 8.714 11.214 ( 1.308 1.308 0.000) 1.850 11.243 ( 1.049 1.049 0.000) 1.484 11.369 ( -5.393 -5.393 0.000) 7.627 11.418 ( 5.141 5.141 0.000) 7.271 11.476 ( 1.846 1.846 0.000) 2.610 11.606 ( -1.503 -1.503 0.000) 2.125 11.624 ( -2.844 -2.844 0.000) 4.022 11.693 ( -0.194 -0.194 0.000) 0.275 11.739 ( -1.940 -1.940 0.000) 2.743 11.861 ( -0.953 -0.953 0.000) 1.347 11.889 ( -2.656 -2.656 0.000) 3.757 12.095 ( 1.993 1.993 0.000) 2.818 12.119 ( -0.199 -0.199 0.000) 0.281 12.216 ( 4.343 4.343 0.000) 6.142 12.266 ( -0.455 -0.455 0.000) 0.644 12.529 ( 6.124 6.124 0.000) 8.661 12.635 ( -0.103 -0.103 0.000) 0.145 12.711 ( 9.114 9.114 0.000) 12.889 12.793 ( 2.759 2.759 0.000) 3.901 12.851 ( -0.270 -0.270 0.000) 0.382 12.952 ( -5.631 -5.631 0.000) 7.964 13.102 ( -0.160 -0.160 0.000) 0.226 13.239 ( -9.009 -9.009 0.000) 12.740 13.430 ( 1.155 1.155 0.000) 1.633 13.477 ( -2.801 -2.801 0.000) 3.961 13.702 ( -0.556 -0.556 0.000) 0.787 13.750 ( -4.124 -4.124 0.000) 5.832 14.019 ( -0.824 -0.824 0.000) 1.166 14.029 ( -1.121 -1.121 0.000) 1.585 14.271 ( 1.984 1.984 0.000) 2.806 14.296 ( -0.028 -0.028 0.000) 0.040 14.517 ( 1.808 1.808 0.000) 2.557 14.520 ( 1.469 1.469 0.000) 2.078 14.543 ( -0.880 -0.880 0.000) 1.244 14.577 ( 1.396 1.396 0.000) 1.975 14.578 ( -2.187 -2.187 0.000) 3.093 14.613 ( -0.773 -0.773 0.000) 1.094 14.670 ( 0.626 0.626 0.000) 0.886 14.700 ( -0.950 -0.950 0.000) 1.344 14.805 ( -1.003 -1.003 0.000) 1.418 14.810 ( 0.050 0.050 0.000) 0.070 14.826 ( -0.879 -0.879 0.000) 1.244 14.842 ( -3.711 -3.711 0.000) 5.248 14.945 ( 2.355 2.355 0.000) 3.331 14.996 ( -0.255 -0.255 0.000) 0.361 15.001 ( 1.900 1.900 0.000) 2.687 15.104 ( -3.915 -3.915 0.000) 5.536 15.117 ( -0.209 -0.209 0.000) 0.296 15.171 ( -3.822 -3.822 0.000) 5.405 15.354 ( -0.203 -0.203 0.000) 0.287 15.356 ( -0.299 -0.299 0.000) 0.422 15.525 ( 1.196 1.196 0.000) 1.692 15.539 ( 0.149 0.149 0.000) 0.211 15.661 ( -0.205 -0.205 0.000) 0.291 15.675 ( -1.311 -1.311 0.000) 1.855 15.945 ( 2.897 2.897 0.000) 4.096 15.971 ( 0.711 0.711 0.000) 1.005 16.231 ( 2.084 2.084 0.000) 2.948 16.258 ( -0.088 -0.088 0.000) 0.125 16.455 ( -0.235 -0.235 0.000) 0.333 16.463 ( -0.880 -0.880 0.000) 1.244 16.985 ( -1.038 -1.038 0.000) 1.468 17.001 ( -2.309 -2.309 0.000) 3.265 17.217 ( 1.659 1.659 0.000) 2.346 17.232 ( 0.439 0.439 0.000) 0.621 17.253 ( 1.879 1.879 0.000) 2.658 17.287 ( -0.714 -0.714 0.000) 1.009 17.530 ( 3.425 3.425 0.000) 4.843 17.541 ( 3.066 3.066 0.000) 4.336 17.646 ( 3.724 3.724 0.000) 5.266 17.724 ( -2.431 -2.431 0.000) 3.438 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 14.266 14.266 14.266) 24.709 1.041 ( 13.005 13.005 13.005) 22.525 1.877 ( 14.664 14.664 14.664) 25.398 2.067 ( -6.957 -6.957 -6.957) 12.050 2.116 ( -5.237 -5.237 -5.237) 9.070 2.311 ( 2.428 2.428 2.428) 4.206 2.436 ( -0.110 -0.110 -0.110) 0.190 2.539 ( -12.510 -12.510 -12.510) 21.668 2.546 ( -2.149 -2.149 -2.149) 3.723 2.825 ( -5.560 -5.560 -5.560) 9.630 2.847 ( -2.939 -2.939 -2.939) 5.090 2.900 ( -7.398 -7.398 -7.398) 12.814 3.031 ( -6.205 -6.205 -6.205) 10.747 3.125 ( 0.052 0.052 0.052) 0.090 3.270 ( -0.916 -0.916 -0.916) 1.586 3.286 ( 2.913 2.913 2.913) 5.046 3.293 ( 0.604 0.604 0.604) 1.046 3.300 ( 2.464 2.464 2.464) 4.268 3.372 ( 1.349 1.349 1.349) 2.337 3.484 ( 0.082 0.082 0.082) 0.143 3.516 ( -2.047 -2.047 -2.047) 3.546 3.573 ( -0.452 -0.452 -0.452) 0.782 3.604 ( -2.329 -2.329 -2.329) 4.035 3.676 ( -0.824 -0.824 -0.824) 1.427 3.709 ( -1.438 -1.438 -1.438) 2.491 3.776 ( -1.379 -1.379 -1.379) 2.388 3.881 ( -6.656 -6.656 -6.656) 11.528 3.926 ( -0.508 -0.508 -0.508) 0.879 4.054 ( 0.486 0.486 0.486) 0.841 4.084 ( 1.940 1.940 1.940) 3.360 4.229 ( -4.416 -4.416 -4.416) 7.649 4.249 ( 2.931 2.931 2.931) 5.077 4.340 ( 4.767 4.767 4.767) 8.257 4.387 ( 3.563 3.563 3.563) 6.171 4.403 ( -2.280 -2.280 -2.280) 3.950 4.404 ( -2.236 -2.236 -2.236) 3.873 4.441 ( 1.976 1.976 1.976) 3.423 4.490 ( 2.181 2.181 2.181) 3.778 4.570 ( -0.757 -0.757 -0.757) 1.310 4.606 ( -0.030 -0.030 -0.030) 0.052 4.644 ( 2.206 2.206 2.206) 3.820 4.682 ( 0.154 0.154 0.154) 0.266 4.925 ( -2.377 -2.377 -2.377) 4.118 4.936 ( -2.045 -2.045 -2.045) 3.543 5.043 ( 2.421 2.421 2.421) 4.194 5.062 ( -3.189 -3.189 -3.189) 5.524 5.068 ( -1.751 -1.751 -1.751) 3.032 5.250 ( 1.268 1.268 1.268) 2.197 5.281 ( -1.170 -1.170 -1.170) 2.027 5.322 ( -1.714 -1.714 -1.714) 2.969 5.443 ( 0.123 0.123 0.123) 0.212 5.567 ( 2.272 2.272 2.272) 3.935 5.606 ( 3.324 3.324 3.324) 5.758 5.748 ( 2.848 2.848 2.848) 4.932 6.035 ( 0.184 0.184 0.184) 0.319 6.102 ( 3.943 3.943 3.943) 6.829 6.160 ( 4.564 4.564 4.564) 7.905 6.227 ( 1.041 1.041 1.041) 1.804 6.312 ( -1.086 -1.086 -1.086) 1.881 6.360 ( 0.595 0.595 0.595) 1.031 6.379 ( 1.328 1.328 1.328) 2.300 6.485 ( 2.662 2.662 2.662) 4.610 6.514 ( -1.355 -1.355 -1.355) 2.347 6.621 ( -0.771 -0.771 -0.771) 1.335 6.683 ( 0.527 0.527 0.527) 0.913 6.836 ( -5.532 -5.532 -5.532) 9.581 6.897 ( -3.427 -3.427 -3.427) 5.936 7.033 ( -5.393 -5.393 -5.393) 9.341 7.061 ( 2.153 2.153 2.153) 3.730 7.073 ( -3.718 -3.718 -3.718) 6.439 7.169 ( 1.151 1.151 1.151) 1.993 7.174 ( -1.136 -1.136 -1.136) 1.967 7.270 ( -4.662 -4.662 -4.662) 8.075 7.353 ( -1.490 -1.490 -1.490) 2.581 7.450 ( 1.333 1.333 1.333) 2.309 7.502 ( -4.019 -4.019 -4.019) 6.962 7.609 ( -2.679 -2.679 -2.679) 4.640 7.615 ( -2.264 -2.264 -2.264) 3.922 7.780 ( -4.594 -4.594 -4.594) 7.958 7.858 ( -1.115 -1.115 -1.115) 1.930 7.937 ( 3.246 3.246 3.246) 5.623 8.050 ( 1.942 1.942 1.942) 3.363 8.092 ( 5.995 5.995 5.995) 10.383 8.587 ( 3.056 3.056 3.056) 5.293 8.664 ( -1.628 -1.628 -1.628) 2.820 8.713 ( 0.346 0.346 0.346) 0.600 8.775 ( 5.247 5.247 5.247) 9.088 8.858 ( 4.451 4.451 4.451) 7.709 8.936 ( 5.057 5.057 5.057) 8.759 9.105 ( 6.585 6.585 6.585) 11.406 9.186 ( 11.618 11.618 11.618) 20.123 9.252 ( 10.051 10.051 10.051) 17.409 9.902 ( -11.534 -11.534 -11.534) 19.978 9.923 ( 0.100 0.100 0.100) 0.173 9.943 ( -2.047 -2.047 -2.047) 3.545 9.949 ( -1.480 -1.480 -1.480) 2.564 10.021 ( -5.967 -5.967 -5.967) 10.335 10.332 ( -6.037 -6.037 -6.037) 10.456 10.360 ( 1.319 1.319 1.319) 2.284 10.411 ( -4.400 -4.400 -4.400) 7.621 10.484 ( 2.545 2.545 2.545) 4.408 10.548 ( -3.785 -3.785 -3.785) 6.555 10.652 ( -4.505 -4.505 -4.505) 7.803 10.684 ( 0.646 0.646 0.646) 1.119 10.691 ( 1.525 1.525 1.525) 2.641 10.852 ( 1.066 1.066 1.066) 1.847 10.923 ( -3.461 -3.461 -3.461) 5.995 11.006 ( -0.139 -0.139 -0.139) 0.241 11.084 ( 0.084 0.084 0.084) 0.146 11.147 ( -0.723 -0.723 -0.723) 1.251 11.172 ( 0.849 0.849 0.849) 1.471 11.314 ( 2.409 2.409 2.409) 4.173 11.343 ( 3.379 3.379 3.379) 5.853 11.499 ( 0.921 0.921 0.921) 1.596 11.554 ( 0.860 0.860 0.860) 1.489 11.587 ( -0.489 -0.489 -0.489) 0.847 11.800 ( -3.201 -3.201 -3.201) 5.544 11.828 ( -0.762 -0.762 -0.762) 1.319 11.874 ( -0.668 -0.668 -0.668) 1.156 11.897 ( 1.105 1.105 1.105) 1.914 11.954 ( 2.253 2.253 2.253) 3.902 12.082 ( 2.826 2.826 2.826) 4.894 12.180 ( 1.879 1.879 1.879) 3.254 12.320 ( 3.810 3.810 3.810) 6.600 12.341 ( 1.237 1.237 1.237) 2.142 12.455 ( 4.996 4.996 4.996) 8.654 12.704 ( 2.782 2.782 2.782) 4.818 12.744 ( -1.502 -1.502 -1.502) 2.601 12.811 ( -1.684 -1.684 -1.684) 2.916 12.887 ( 0.977 0.977 0.977) 1.692 13.140 ( 3.888 3.888 3.888) 6.735 13.485 ( -3.938 -3.938 -3.938) 6.821 13.532 ( -4.560 -4.560 -4.560) 7.898 13.584 ( -7.373 -7.373 -7.373) 12.770 13.815 ( -4.052 -4.052 -4.052) 7.018 13.935 ( -3.765 -3.765 -3.765) 6.521 14.046 ( -4.818 -4.818 -4.818) 8.345 14.051 ( 1.412 1.412 1.412) 2.446 14.251 ( -2.413 -2.413 -2.413) 4.179 14.257 ( 0.404 0.404 0.404) 0.699 14.429 ( 3.730 3.730 3.730) 6.460 14.461 ( 2.780 2.780 2.780) 4.815 14.519 ( -1.177 -1.177 -1.177) 2.039 14.586 ( 4.131 4.131 4.131) 7.155 14.611 ( 0.744 0.744 0.744) 1.288 14.635 ( -1.783 -1.783 -1.783) 3.087 14.700 ( -0.311 -0.311 -0.311) 0.538 14.721 ( -1.852 -1.852 -1.852) 3.208 14.773 ( -1.533 -1.533 -1.533) 2.655 14.863 ( -1.998 -1.998 -1.998) 3.461 14.894 ( -0.798 -0.798 -0.798) 1.382 14.900 ( 0.132 0.132 0.132) 0.229 14.934 ( 0.129 0.129 0.129) 0.224 14.945 ( -3.244 -3.244 -3.244) 5.619 15.036 ( -1.069 -1.069 -1.069) 1.852 15.180 ( -0.646 -0.646 -0.646) 1.120 15.250 ( -0.652 -0.652 -0.652) 1.129 15.289 ( -1.660 -1.660 -1.660) 2.875 15.315 ( -1.310 -1.310 -1.310) 2.269 15.347 ( -1.974 -1.974 -1.974) 3.419 15.506 ( 0.361 0.361 0.361) 0.625 15.516 ( -1.825 -1.825 -1.825) 3.162 15.675 ( -0.890 -0.890 -0.890) 1.542 15.718 ( -1.549 -1.549 -1.549) 2.683 15.838 ( 4.440 4.440 4.440) 7.690 15.960 ( 3.107 3.107 3.107) 5.382 16.106 ( 3.541 3.541 3.541) 6.134 16.231 ( 1.838 1.838 1.838) 3.183 16.501 ( -0.192 -0.192 -0.192) 0.332 16.531 ( -1.457 -1.457 -1.457) 2.523 17.024 ( -2.603 -2.603 -2.603) 4.509 17.031 ( -1.136 -1.136 -1.136) 1.968 17.121 ( -0.328 -0.328 -0.328) 0.568 17.133 ( 0.607 0.607 0.607) 1.052 17.247 ( -1.585 -1.585 -1.585) 2.745 17.249 ( -0.713 -0.713 -0.713) 1.234 17.433 ( 5.461 5.461 5.461) 9.459 17.443 ( 4.952 4.952 4.952) 8.576 17.502 ( 5.831 5.831 5.831) 10.099 17.853 ( 0.654 0.654 0.654) 1.132 ======================= Grid point 32 (8/10) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 25.117 2.906 2.906) 25.451 1.476 ( 21.231 2.262 2.262) 21.470 1.861 ( -12.459 -2.411 -2.411) 12.917 1.886 ( -16.262 -4.270 -4.270) 17.347 2.016 ( -0.585 -7.895 -7.895) 11.180 2.142 ( -13.339 -11.321 -11.321) 20.839 2.419 ( 0.946 5.699 5.699) 8.115 2.484 ( -1.749 1.172 1.172) 2.410 2.571 ( 3.464 -7.388 -7.388) 11.008 2.629 ( -5.610 -2.556 -2.556) 6.674 2.733 ( 1.266 2.311 2.311) 3.505 2.851 ( -5.012 -9.228 -9.228) 13.980 3.032 ( 6.750 -4.281 -4.281) 9.068 3.147 ( 2.061 -1.496 -1.496) 2.954 3.184 ( -4.506 -0.050 -0.050) 4.507 3.235 ( -5.036 0.890 0.890) 5.191 3.339 ( 2.835 -0.261 -0.261) 2.859 3.401 ( -0.810 1.877 1.877) 2.776 3.453 ( -0.323 -2.421 -2.421) 3.440 3.470 ( 8.271 0.465 0.465) 8.298 3.516 ( 0.446 -0.064 -0.064) 0.456 3.567 ( -1.506 -4.117 -4.117) 6.014 3.604 ( -1.144 -0.183 -0.183) 1.173 3.627 ( 1.343 0.008 0.008) 1.343 3.720 ( -1.138 -2.813 -2.813) 4.137 3.733 ( -0.951 -3.007 -3.007) 4.358 3.782 ( 2.975 -0.771 -0.771) 3.168 3.934 ( 1.679 -6.456 -6.456) 9.284 3.975 ( -11.163 0.487 0.487) 11.185 4.044 ( -5.588 -1.788 -1.788) 6.133 4.165 ( -0.771 6.789 6.789) 9.632 4.188 ( -4.366 3.492 3.492) 6.592 4.302 ( 1.834 5.052 5.052) 7.376 4.364 ( -3.028 5.677 5.677) 8.581 4.435 ( 2.238 1.745 1.745) 3.332 4.473 ( 0.346 1.048 1.048) 1.522 4.527 ( 3.574 2.435 2.435) 4.963 4.546 ( 1.473 -0.335 -0.335) 1.547 4.600 ( 1.957 -0.237 -0.237) 1.985 4.641 ( 1.098 1.058 1.058) 1.855 4.657 ( 1.914 0.877 0.877) 2.280 4.699 ( 2.173 0.914 0.914) 2.528 4.834 ( -2.496 1.737 1.737) 3.502 4.877 ( -4.583 0.188 0.188) 4.591 5.037 ( 1.172 -2.898 -2.898) 4.263 5.080 ( -1.472 -0.847 -0.847) 1.898 5.103 ( 4.714 -2.260 -2.260) 5.695 5.205 ( -4.169 -4.659 -4.659) 7.797 5.289 ( 2.875 1.139 1.139) 3.295 5.350 ( -0.843 -0.048 -0.048) 0.845 5.449 ( 3.040 0.975 0.975) 3.338 5.540 ( -3.654 2.367 2.367) 4.956 5.691 ( 3.256 5.115 5.115) 7.933 5.747 ( -1.918 5.188 5.188) 7.584 6.062 ( 2.970 3.232 3.232) 5.451 6.143 ( -2.964 2.509 2.509) 4.624 6.237 ( 3.168 -0.902 -0.902) 3.415 6.286 ( 0.091 -0.541 -0.541) 0.771 6.320 ( 5.681 1.132 1.132) 5.902 6.403 ( 4.928 3.710 3.710) 7.199 6.457 ( 1.357 0.778 0.778) 1.747 6.469 ( -2.632 0.374 0.374) 2.685 6.519 ( 1.138 1.956 1.956) 2.992 6.611 ( -3.361 0.007 0.007) 3.361 6.644 ( -0.775 -1.969 -1.969) 2.890 6.710 ( -4.996 -3.904 -3.904) 7.446 6.842 ( -0.168 -1.951 -1.951) 2.764 6.902 ( -4.745 -1.035 -1.035) 4.966 7.004 ( -1.449 -4.017 -4.017) 5.863 7.035 ( -3.809 -1.194 -1.194) 4.167 7.165 ( 2.146 -0.193 -0.193) 2.164 7.204 ( 0.321 -1.300 -1.300) 1.866 7.297 ( 2.670 -3.760 -3.760) 5.950 7.336 ( 2.714 -1.464 -1.464) 3.413 7.395 ( -4.438 -3.097 -3.097) 6.235 7.465 ( -3.676 -0.218 -0.218) 3.689 7.510 ( 1.020 -2.316 -2.316) 3.431 7.600 ( -3.956 -2.571 -2.571) 5.373 7.724 ( 0.932 -5.275 -5.275) 7.517 7.785 ( -3.937 -2.159 -2.159) 4.982 7.999 ( 2.285 5.376 5.376) 7.939 8.037 ( -1.262 6.245 6.245) 8.922 8.307 ( 10.943 0.357 0.357) 10.955 8.528 ( -8.917 -2.056 -2.056) 9.379 8.648 ( 2.459 5.242 5.242) 7.810 8.699 ( -1.933 5.599 5.599) 8.151 8.927 ( 5.241 4.667 4.667) 8.428 8.967 ( 1.787 4.336 4.336) 6.387 9.134 ( 14.249 -2.741 -2.741) 14.766 9.295 ( 11.130 1.692 1.692) 11.384 9.438 ( 2.326 4.806 4.806) 7.183 9.464 ( 5.215 4.559 4.559) 8.293 9.657 ( -5.335 -10.295 -10.295) 15.506 9.779 ( -7.806 -4.364 -4.364) 9.951 9.842 ( -2.214 -1.696 -1.696) 3.264 9.959 ( 0.628 1.340 1.340) 1.997 10.019 ( -2.110 0.951 0.951) 2.503 10.146 ( -8.855 1.643 1.643) 9.155 10.210 ( -3.807 0.837 0.837) 3.987 10.302 ( -5.584 0.722 0.722) 5.677 10.536 ( 1.970 -3.503 -3.503) 5.332 10.579 ( -2.269 -3.105 -3.105) 4.942 10.613 ( 5.646 0.614 0.614) 5.713 10.697 ( -1.681 1.362 1.362) 2.556 10.775 ( 4.649 -2.554 -2.554) 5.887 10.839 ( -3.215 -3.083 -3.083) 5.417 10.867 ( 2.433 0.532 0.532) 2.547 10.997 ( -5.595 0.754 0.754) 5.695 11.041 ( 0.163 1.037 1.037) 1.475 11.076 ( -1.899 1.564 1.564) 2.915 11.286 ( 6.026 -2.224 -2.224) 6.798 11.367 ( -0.031 1.119 1.119) 1.583 11.409 ( 3.049 3.700 3.700) 6.056 11.473 ( -2.819 -1.161 -1.161) 3.263 11.592 ( 3.637 -2.261 -2.261) 4.843 11.644 ( 3.312 1.064 1.064) 3.638 11.688 ( -5.126 -3.927 -3.927) 7.557 11.761 ( -4.982 -2.936 -2.936) 6.486 11.853 ( 1.648 -3.946 -3.946) 5.819 11.904 ( -1.700 -1.594 -1.594) 2.824 12.110 ( 8.359 2.981 2.981) 9.362 12.153 ( 3.929 4.294 4.294) 7.233 12.193 ( -0.571 4.316 4.316) 6.130 12.298 ( -4.814 1.823 1.823) 5.460 12.449 ( 5.743 3.217 3.217) 7.327 12.582 ( -4.335 4.768 4.768) 8.016 12.597 ( 4.343 4.654 4.654) 7.886 12.718 ( -2.756 5.535 5.535) 8.299 12.892 ( 5.208 -5.604 -5.604) 9.484 12.963 ( 1.490 -3.733 -3.733) 5.486 13.197 ( 3.401 2.071 2.071) 4.489 13.338 ( -7.651 1.218 1.218) 7.842 13.463 ( -0.727 -4.987 -4.987) 7.090 13.496 ( -2.374 -5.479 -5.479) 8.103 13.735 ( -1.180 -2.362 -2.362) 3.543 13.801 ( -6.217 -1.847 -1.847) 6.743 13.985 ( -0.678 -5.863 -5.863) 8.319 14.026 ( -3.592 -2.225 -2.225) 4.776 14.227 ( 1.606 -1.897 -1.897) 3.127 14.263 ( -0.714 -0.743 -0.743) 1.271 14.489 ( 0.841 1.119 1.119) 1.792 14.508 ( 1.221 1.760 1.760) 2.773 14.517 ( -0.706 0.930 0.930) 1.492 14.570 ( -4.396 2.578 2.578) 5.711 14.576 ( 2.922 0.964 0.964) 3.224 14.649 ( -1.742 -0.532 -0.532) 1.898 14.701 ( 3.215 1.383 1.383) 3.763 14.749 ( -0.556 -0.384 -0.384) 0.777 14.771 ( 2.642 -2.279 -2.279) 4.167 14.817 ( -0.907 -1.917 -1.917) 2.859 14.851 ( -3.194 -2.848 -2.848) 5.141 14.867 ( -2.122 -1.438 -1.438) 2.940 14.932 ( 2.086 0.313 0.313) 2.132 14.973 ( -0.300 -0.611 -0.611) 0.915 15.025 ( 2.223 -0.204 -0.204) 2.242 15.115 ( -4.425 0.590 0.590) 4.503 15.224 ( 0.164 -1.453 -1.453) 2.061 15.262 ( -1.839 -2.299 -2.299) 3.736 15.305 ( -0.380 -3.492 -3.492) 4.953 15.315 ( -0.335 -3.622 -3.622) 5.133 15.499 ( 0.198 0.692 0.692) 0.998 15.509 ( -0.366 0.946 0.946) 1.388 15.667 ( 0.341 -1.543 -1.543) 2.209 15.686 ( -1.249 -1.775 -1.775) 2.803 15.931 ( 3.675 4.751 4.751) 7.659 15.983 ( -0.899 4.451 4.451) 6.359 16.200 ( 4.170 1.314 1.314) 4.565 16.254 ( -0.461 1.171 1.171) 1.718 16.493 ( -0.103 1.096 1.096) 1.553 16.504 ( -0.945 0.830 0.830) 1.506 16.999 ( 0.209 -4.196 -4.196) 5.937 17.014 ( -0.814 -4.504 -4.504) 6.422 17.138 ( 1.276 -1.387 -1.387) 2.340 17.150 ( 0.474 -1.125 -1.125) 1.660 17.212 ( -0.172 -0.934 -0.934) 1.332 17.236 ( -1.455 -1.667 -1.667) 2.771 17.539 ( 3.132 6.134 6.134) 9.223 17.549 ( 2.895 6.610 6.610) 9.786 17.630 ( 6.877 5.925 5.925) 10.839 17.784 ( -6.183 4.317 4.317) 8.689 ======================= Grid point 37 (9/10) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 8.437 8.437 4.240) 12.662 1.668 ( 1.333 1.333 -4.304) 4.699 1.717 ( -2.388 -2.388 -7.931) 8.621 1.831 ( -3.833 -3.833 -5.168) 7.490 1.850 ( -3.441 -3.441 -10.084) 11.197 1.937 ( -5.467 -5.467 -9.419) 12.186 2.402 ( -4.612 -4.612 -16.084) 17.356 2.431 ( -5.200 -5.200 -8.317) 11.102 2.530 ( 1.060 1.060 -0.528) 1.589 2.563 ( -2.154 -2.154 -1.907) 3.594 2.625 ( -1.400 -1.400 4.159) 4.607 2.711 ( -6.077 -6.077 6.168) 10.579 3.114 ( 5.740 5.740 -3.680) 8.912 3.138 ( 2.471 2.471 1.401) 3.764 3.192 ( -3.200 -3.200 1.017) 4.639 3.208 ( -0.051 -0.051 -1.169) 1.172 3.318 ( -1.150 -1.150 -8.095) 8.256 3.374 ( -3.865 -3.865 -2.851) 6.164 3.426 ( 0.338 0.338 -0.385) 0.614 3.462 ( -0.286 -0.286 1.140) 1.210 3.471 ( -0.247 -0.247 -3.836) 3.851 3.559 ( -4.604 -4.604 -3.587) 7.434 3.573 ( 1.199 1.199 -2.350) 2.898 3.619 ( -2.083 -2.083 -1.016) 3.116 3.686 ( 1.263 1.263 -0.190) 1.796 3.719 ( 0.462 0.462 3.476) 3.537 3.773 ( 0.218 0.218 -5.473) 5.481 3.859 ( -6.245 -6.245 -8.395) 12.184 3.939 ( 10.189 10.189 -0.633) 14.423 4.142 ( 0.644 0.644 4.301) 4.397 4.241 ( 0.302 0.302 6.554) 6.568 4.255 ( 0.773 0.773 5.113) 5.229 4.349 ( -0.686 -0.686 2.506) 2.687 4.402 ( 1.026 1.026 4.210) 4.454 4.434 ( -1.341 -1.341 2.868) 3.438 4.463 ( 0.059 0.059 5.065) 5.066 4.558 ( 0.201 0.201 1.439) 1.467 4.577 ( 0.123 0.123 4.955) 4.958 4.632 ( 3.306 3.306 1.495) 4.909 4.653 ( 0.704 0.704 4.137) 4.255 4.720 ( 3.462 3.462 0.183) 4.900 4.723 ( 1.600 1.600 2.982) 3.743 4.836 ( -2.368 -2.368 0.357) 3.367 4.845 ( -2.496 -2.496 2.476) 4.312 5.029 ( 2.260 2.260 -2.963) 4.358 5.072 ( -0.002 -0.002 -1.422) 1.422 5.096 ( 0.502 0.502 -2.776) 2.865 5.141 ( -1.947 -1.947 -2.613) 3.796 5.329 ( 3.016 3.016 1.736) 4.604 5.389 ( 1.212 1.212 -0.464) 1.776 5.431 ( 0.192 0.192 3.469) 3.480 5.523 ( -3.963 -3.963 1.662) 5.846 5.760 ( 1.631 1.631 10.474) 10.725 5.787 ( -0.630 -0.630 10.305) 10.343 6.165 ( 3.831 3.831 2.536) 5.982 6.189 ( 0.419 0.419 -0.157) 0.613 6.241 ( 1.950 1.950 -0.208) 2.766 6.298 ( 0.614 0.614 3.969) 4.063 6.366 ( 2.628 2.628 0.900) 3.823 6.437 ( 2.517 2.517 -0.238) 3.567 6.462 ( -3.202 -3.202 2.698) 5.271 6.493 ( 0.253 0.253 1.947) 1.980 6.564 ( 1.161 1.161 0.667) 1.772 6.587 ( -0.775 -0.775 -4.637) 4.765 6.640 ( 0.741 0.741 -6.328) 6.414 6.673 ( 1.533 1.533 -2.385) 3.223 6.793 ( -1.599 -1.599 -6.727) 7.097 6.824 ( -3.552 -3.552 -2.473) 5.599 6.931 ( -1.487 -1.487 0.200) 2.113 6.986 ( -4.789 -4.789 -0.904) 6.833 7.194 ( 2.278 2.278 4.368) 5.427 7.213 ( 0.629 0.629 -1.105) 1.418 7.226 ( 0.371 0.371 -5.328) 5.354 7.301 ( -3.760 -3.760 -3.434) 6.330 7.333 ( 0.473 0.473 -1.080) 1.270 7.399 ( -4.785 -4.785 -0.221) 6.770 7.508 ( 1.726 1.726 -4.702) 5.298 7.592 ( -2.144 -2.144 -4.551) 5.469 7.605 ( -0.507 -0.507 -2.211) 2.324 7.698 ( -5.095 -5.095 0.612) 7.231 8.110 ( 4.338 4.338 4.976) 7.900 8.150 ( 1.970 1.970 4.354) 5.169 8.335 ( 3.411 3.411 1.180) 4.967 8.445 ( -5.300 -5.300 0.004) 7.496 8.779 ( 5.495 5.495 1.671) 7.949 8.828 ( 3.039 3.039 1.175) 4.456 9.063 ( 7.220 7.220 -2.299) 10.466 9.086 ( 4.835 4.835 -1.673) 7.040 9.127 ( 3.367 3.367 -3.512) 5.917 9.273 ( -4.503 -4.503 -2.937) 7.013 9.373 ( -6.121 -6.121 -8.443) 12.092 9.455 ( -6.828 -6.828 -7.184) 12.035 9.646 ( 5.886 5.886 8.141) 11.643 9.706 ( -1.639 -1.639 1.956) 3.033 9.862 ( 5.430 5.430 8.277) 11.291 9.985 ( 1.173 1.173 5.324) 5.576 10.056 ( -2.534 -2.534 3.994) 5.367 10.103 ( -4.649 -4.649 5.285) 8.436 10.165 ( 0.273 0.273 1.393) 1.446 10.252 ( -4.512 -4.512 1.151) 6.484 10.521 ( 1.966 1.966 -4.426) 5.227 10.554 ( 0.724 0.724 -5.322) 5.419 10.626 ( 0.036 0.036 0.703) 0.705 10.690 ( -3.498 -3.498 -0.059) 4.947 10.782 ( 2.595 2.595 0.230) 3.677 10.801 ( 1.221 1.221 -0.349) 1.762 10.862 ( -0.071 -0.071 -1.117) 1.121 10.939 ( -4.833 -4.833 1.384) 6.974 11.097 ( 4.039 4.039 0.190) 5.715 11.158 ( 1.367 1.367 -2.619) 3.255 11.234 ( 0.915 0.915 -0.999) 1.635 11.322 ( -4.379 -4.379 -2.690) 6.752 11.467 ( 2.170 2.170 0.107) 3.071 11.513 ( 1.534 1.534 -1.437) 2.602 11.569 ( -4.397 -4.397 -5.003) 7.981 11.588 ( -0.135 -0.135 1.094) 1.111 11.660 ( 1.407 1.407 -3.110) 3.693 11.738 ( 0.040 0.040 -2.568) 2.569 11.781 ( -0.741 -0.741 1.224) 1.611 11.858 ( -3.556 -3.556 2.325) 5.541 12.202 ( 4.532 4.532 2.544) 6.896 12.226 ( 2.143 2.143 6.154) 6.860 12.255 ( 1.526 1.526 5.909) 6.291 12.305 ( -1.572 -1.572 2.208) 3.133 12.546 ( 5.274 5.274 1.094) 7.538 12.641 ( -1.066 -1.066 0.097) 1.511 12.740 ( 4.816 4.816 0.040) 6.810 12.800 ( 2.637 2.637 0.694) 3.793 12.823 ( -0.629 -0.629 -1.382) 1.643 12.909 ( -0.310 -0.310 0.874) 0.978 13.175 ( -1.655 -1.655 5.046) 5.562 13.276 ( -7.400 -7.400 3.292) 10.971 13.428 ( 1.433 1.433 -3.406) 3.964 13.439 ( 1.336 1.336 -0.642) 1.996 13.666 ( -2.512 -2.512 -5.860) 6.853 13.706 ( -5.517 -5.517 -1.377) 7.923 13.924 ( 1.158 1.158 -7.067) 7.254 13.989 ( -2.879 -2.879 -2.558) 4.808 14.189 ( 0.611 0.611 -7.578) 7.627 14.237 ( -2.232 -2.232 -3.995) 5.092 14.505 ( 0.607 0.607 -0.386) 0.941 14.517 ( -0.268 -0.268 -0.703) 0.799 14.548 ( 0.334 0.334 1.277) 1.362 14.572 ( -1.759 -1.759 -0.365) 2.514 14.612 ( 2.600 2.600 0.832) 3.770 14.662 ( -0.252 -0.252 0.515) 0.626 14.685 ( -0.100 -0.100 2.965) 2.968 14.710 ( -1.047 -1.047 2.455) 2.867 14.765 ( -1.058 -1.058 -3.267) 3.593 14.777 ( -2.370 -2.370 -3.401) 4.775 14.801 ( 2.330 2.330 0.059) 3.296 14.861 ( -2.021 -2.021 1.283) 3.132 14.961 ( 2.747 2.747 1.343) 4.111 15.001 ( 2.546 2.546 0.628) 3.656 15.024 ( -0.052 -0.052 1.322) 1.324 15.113 ( -2.716 -2.716 0.906) 3.946 15.130 ( -2.604 -2.604 0.671) 3.743 15.168 ( -3.784 -3.784 -0.432) 5.368 15.281 ( 0.172 0.172 -6.315) 6.320 15.289 ( -0.421 -0.421 -6.008) 6.037 15.522 ( 1.015 1.015 0.641) 1.572 15.530 ( 0.415 0.415 0.377) 0.697 15.641 ( -0.500 -0.500 -1.650) 1.795 15.650 ( -1.245 -1.245 -1.870) 2.569 16.021 ( 3.056 3.056 5.372) 6.895 16.048 ( 0.916 0.916 5.425) 5.578 16.237 ( 1.877 1.877 0.290) 2.670 16.266 ( -0.445 -0.445 0.413) 0.753 16.513 ( 0.626 0.626 4.809) 4.890 16.518 ( 0.276 0.276 4.478) 4.495 16.935 ( -1.197 -1.197 -4.557) 4.861 16.943 ( -1.829 -1.829 -5.150) 5.763 17.140 ( 0.957 0.957 -4.751) 4.940 17.148 ( 0.415 0.415 -3.322) 3.373 17.192 ( -0.473 -0.473 -3.451) 3.515 17.207 ( -1.385 -1.385 -3.515) 4.024 17.660 ( 4.311 4.311 7.452) 9.628 17.686 ( 4.178 4.178 7.828) 9.808 17.719 ( 3.070 3.070 5.665) 7.137 17.806 ( -2.383 -2.383 5.335) 6.310 ======================= Grid point 62 (10/10) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 2.210 2.210 2.210) 3.828 1.559 ( 2.817 2.817 2.817) 4.880 1.598 ( -4.291 -4.291 -4.291) 7.432 1.698 ( -5.462 -5.462 -5.462) 9.460 1.744 ( -2.009 -2.009 -2.009) 3.480 1.781 ( -3.882 -3.882 -3.882) 6.725 2.037 ( -10.423 -10.423 -10.423) 18.054 2.109 ( -13.415 -13.415 -13.415) 23.235 2.596 ( 3.669 3.669 3.669) 6.355 2.659 ( 4.155 4.155 4.155) 7.197 2.664 ( 1.579 1.579 1.579) 2.735 2.794 ( -2.035 -2.035 -2.035) 3.525 3.061 ( 1.234 1.234 1.234) 2.137 3.127 ( -2.047 -2.047 -2.047) 3.545 3.154 ( -2.953 -2.953 -2.953) 5.115 3.189 ( 1.752 1.752 1.752) 3.035 3.217 ( -2.808 -2.808 -2.808) 4.864 3.260 ( -5.362 -5.362 -5.362) 9.287 3.352 ( -2.754 -2.754 -2.754) 4.770 3.381 ( -3.693 -3.693 -3.693) 6.397 3.487 ( 0.130 0.130 0.130) 0.225 3.517 ( -0.934 -0.934 -0.934) 1.618 3.580 ( 2.753 2.753 2.753) 4.769 3.608 ( -1.697 -1.697 -1.697) 2.939 3.621 ( 0.147 0.147 0.147) 0.255 3.665 ( -5.161 -5.161 -5.161) 8.939 3.708 ( -1.018 -1.018 -1.018) 1.763 3.743 ( -3.415 -3.415 -3.415) 5.915 4.121 ( 11.848 11.848 11.848) 20.521 4.276 ( 3.144 3.144 3.144) 5.446 4.349 ( 0.247 0.247 0.247) 0.428 4.355 ( 2.170 2.170 2.170) 3.758 4.365 ( 2.117 2.117 2.117) 3.666 4.396 ( -1.737 -1.737 -1.737) 3.009 4.461 ( 1.717 1.717 1.717) 2.974 4.513 ( -1.705 -1.705 -1.705) 2.953 4.587 ( 2.084 2.084 2.084) 3.609 4.632 ( 1.003 1.003 1.003) 1.737 4.665 ( -1.350 -1.350 -1.350) 2.338 4.680 ( -1.365 -1.365 -1.365) 2.365 4.779 ( 4.110 4.110 4.110) 7.119 4.787 ( 2.663 2.663 2.663) 4.613 4.858 ( 1.875 1.875 1.875) 3.247 4.900 ( -0.982 -0.982 -0.982) 1.702 5.033 ( 3.979 3.979 3.979) 6.892 5.068 ( 1.150 1.150 1.150) 1.991 5.099 ( 0.964 0.964 0.964) 1.669 5.119 ( -0.505 -0.505 -0.505) 0.875 5.360 ( 1.746 1.746 1.746) 3.025 5.400 ( 0.352 0.352 0.352) 0.610 5.439 ( -0.598 -0.598 -0.598) 1.036 5.500 ( -3.521 -3.521 -3.521) 6.099 5.967 ( 6.379 6.379 6.379) 11.048 5.970 ( 5.400 5.400 5.400) 9.352 6.201 ( 0.356 0.356 0.356) 0.616 6.208 ( 0.004 0.004 0.004) 0.006 6.313 ( 6.954 6.954 6.954) 12.044 6.392 ( 2.494 2.494 2.494) 4.319 6.412 ( 3.162 3.162 3.162) 5.476 6.432 ( 1.688 1.688 1.688) 2.924 6.473 ( -1.874 -1.874 -1.874) 3.245 6.504 ( -3.751 -3.751 -3.751) 6.497 6.514 ( -2.427 -2.427 -2.427) 4.204 6.544 ( -0.397 -0.397 -0.397) 0.688 6.559 ( -0.171 -0.171 -0.171) 0.297 6.628 ( -2.280 -2.280 -2.280) 3.949 6.639 ( -3.341 -3.341 -3.341) 5.786 6.700 ( -6.989 -6.989 -6.989) 12.105 6.944 ( 2.060 2.060 2.060) 3.568 7.021 ( -1.242 -1.242 -1.242) 2.151 7.083 ( -0.708 -0.708 -0.708) 1.227 7.174 ( -5.102 -5.102 -5.102) 8.838 7.226 ( 1.613 1.613 1.613) 2.794 7.296 ( -0.515 -0.515 -0.515) 0.892 7.335 ( -3.780 -3.780 -3.780) 6.546 7.369 ( 2.060 2.060 2.060) 3.568 7.425 ( -2.260 -2.260 -2.260) 3.915 7.480 ( 0.171 0.171 0.171) 0.296 7.603 ( 0.269 0.269 0.269) 0.466 7.671 ( -3.630 -3.630 -3.630) 6.287 8.219 ( 4.332 4.332 4.332) 7.503 8.249 ( 2.946 2.946 2.946) 5.102 8.351 ( 1.181 1.181 1.181) 2.045 8.415 ( -3.037 -3.037 -3.037) 5.260 8.834 ( 3.721 3.721 3.721) 6.446 8.875 ( 2.009 2.009 2.009) 3.480 9.007 ( -1.849 -1.849 -1.849) 3.202 9.104 ( 2.949 2.949 2.949) 5.107 9.115 ( -9.160 -9.160 -9.160) 15.866 9.122 ( 2.614 2.614 2.614) 4.528 9.230 ( -3.436 -3.436 -3.436) 5.951 9.292 ( -7.169 -7.169 -7.169) 12.417 9.810 ( 5.046 5.046 5.046) 8.740 9.828 ( 5.802 5.802 5.802) 10.049 9.980 ( 2.945 2.945 2.945) 5.100 10.069 ( 4.786 4.786 4.786) 8.289 10.089 ( -4.389 -4.389 -4.389) 7.601 10.172 ( 2.391 2.391 2.391) 4.142 10.180 ( -0.641 -0.641 -0.641) 1.110 10.258 ( -2.241 -2.241 -2.241) 3.881 10.478 ( 1.809 1.809 1.809) 3.133 10.494 ( 0.885 0.885 0.885) 1.534 10.629 ( -0.933 -0.933 -0.933) 1.615 10.665 ( -3.407 -3.407 -3.407) 5.900 10.784 ( 1.484 1.484 1.484) 2.570 10.814 ( 2.401 2.401 2.401) 4.158 10.836 ( -0.939 -0.939 -0.939) 1.627 10.916 ( -3.935 -3.935 -3.935) 6.816 11.140 ( 3.398 3.398 3.398) 5.886 11.171 ( 2.206 2.206 2.206) 3.821 11.228 ( 1.164 1.164 1.164) 2.016 11.270 ( -1.955 -1.955 -1.955) 3.386 11.396 ( -3.011 -3.011 -3.011) 5.215 11.433 ( -5.256 -5.256 -5.256) 9.104 11.437 ( -3.143 -3.143 -3.143) 5.444 11.489 ( -6.437 -6.437 -6.437) 11.150 11.728 ( 6.381 6.381 6.381) 11.052 11.804 ( 2.648 2.648 2.648) 4.586 11.832 ( 2.661 2.661 2.661) 4.610 11.902 ( -0.511 -0.511 -0.511) 0.885 12.249 ( 3.646 3.646 3.646) 6.315 12.322 ( 2.074 2.074 2.074) 3.593 12.327 ( -0.769 -0.769 -0.769) 1.332 12.348 ( 1.279 1.279 1.279) 2.216 12.575 ( 2.292 2.292 2.292) 3.970 12.639 ( -1.493 -1.493 -1.493) 2.585 12.658 ( -2.011 -2.011 -2.011) 3.483 12.718 ( -5.372 -5.372 -5.372) 9.305 12.951 ( 9.227 9.227 9.227) 15.981 13.040 ( 5.690 5.690 5.690) 9.856 13.263 ( -1.334 -1.334 -1.334) 2.310 13.301 ( 1.102 1.102 1.102) 1.909 13.388 ( -0.869 -0.869 -0.869) 1.505 13.423 ( 0.860 0.860 0.860) 1.489 13.509 ( -4.335 -4.335 -4.335) 7.509 13.621 ( -7.723 -7.723 -7.723) 13.377 13.850 ( 2.464 2.464 2.464) 4.268 13.956 ( -3.214 -3.214 -3.214) 5.567 14.037 ( -1.992 -1.992 -1.992) 3.450 14.123 ( -6.041 -6.041 -6.041) 10.464 14.504 ( 0.315 0.315 0.315) 0.546 14.510 ( -0.126 -0.126 -0.126) 0.218 14.545 ( -0.980 -0.980 -0.980) 1.697 14.548 ( -1.285 -1.285 -1.285) 2.226 14.634 ( 1.533 1.533 1.533) 2.656 14.662 ( -0.365 -0.365 -0.365) 0.633 14.695 ( -0.993 -0.993 -0.993) 1.721 14.717 ( -2.161 -2.161 -2.161) 3.743 14.771 ( 2.128 2.128 2.128) 3.687 14.778 ( 2.315 2.315 2.315) 4.009 14.816 ( 2.274 2.274 2.274) 3.939 14.873 ( -0.935 -0.935 -0.935) 1.620 15.008 ( 2.574 2.574 2.574) 4.459 15.016 ( 1.646 1.646 1.646) 2.851 15.052 ( 0.670 0.670 0.670) 1.161 15.122 ( -2.340 -2.340 -2.340) 4.052 15.137 ( -3.137 -3.137 -3.137) 5.434 15.137 ( -1.291 -1.291 -1.291) 2.236 15.153 ( -1.854 -1.854 -1.854) 3.211 15.155 ( -2.747 -2.747 -2.747) 4.758 15.546 ( 1.119 1.119 1.119) 1.938 15.551 ( 0.833 0.833 0.833) 1.442 15.607 ( -0.992 -0.992 -0.992) 1.718 15.613 ( -1.319 -1.319 -1.319) 2.284 16.125 ( 3.577 3.577 3.577) 6.195 16.145 ( 2.436 2.436 2.436) 4.219 16.240 ( 0.310 0.310 0.310) 0.537 16.262 ( -0.989 -0.989 -0.989) 1.713 16.615 ( 3.410 3.410 3.410) 5.906 16.617 ( 3.401 3.401 3.401) 5.890 16.837 ( -3.223 -3.223 -3.223) 5.582 16.838 ( -3.103 -3.103 -3.103) 5.374 17.095 ( -0.046 -0.046 -0.046) 0.080 17.119 ( -0.577 -0.577 -0.577) 1.000 17.124 ( -1.582 -1.582 -1.582) 2.740 17.148 ( -2.094 -2.094 -2.094) 3.628 17.791 ( 4.023 4.023 4.023) 6.967 17.813 ( 3.683 3.683 3.683) 6.380 17.818 ( 2.760 2.760 2.760) 4.780 17.871 ( 0.003 0.003 0.003) 0.005 =================== 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 3/22500 10.0 538.979 538.979 538.979 0.000 0.000 0.000 3/22500 20.0 133.017 133.017 133.017 0.000 0.000 0.000 3/22500 30.0 49.375 49.375 49.375 0.000 0.000 0.000 3/22500 40.0 26.054 26.054 26.054 0.000 0.000 0.000 3/22500 50.0 16.592 16.592 16.592 0.000 0.000 0.000 3/22500 60.0 11.786 11.786 11.786 0.000 0.000 0.000 3/22500 70.0 8.971 8.971 8.971 0.000 0.000 0.000 3/22500 80.0 7.160 7.160 7.160 0.000 0.000 0.000 3/22500 90.0 5.915 5.915 5.915 0.000 0.000 0.000 3/22500 100.0 5.017 5.017 5.017 0.000 0.000 0.000 3/22500 110.0 4.344 4.344 4.344 0.000 0.000 0.000 3/22500 120.0 3.825 3.825 3.825 0.000 0.000 0.000 3/22500 130.0 3.414 3.414 3.414 0.000 0.000 0.000 3/22500 140.0 3.083 3.083 3.083 0.000 0.000 0.000 3/22500 150.0 2.810 2.810 2.810 0.000 0.000 0.000 3/22500 160.0 2.581 2.581 2.581 0.000 0.000 0.000 3/22500 170.0 2.388 2.388 2.388 0.000 0.000 0.000 3/22500 180.0 2.223 2.223 2.223 0.000 0.000 0.000 3/22500 190.0 2.079 2.079 2.079 0.000 0.000 0.000 3/22500 200.0 1.954 1.954 1.954 0.000 0.000 0.000 3/22500 210.0 1.843 1.843 1.843 0.000 0.000 0.000 3/22500 220.0 1.745 1.745 1.745 0.000 0.000 0.000 3/22500 230.0 1.657 1.657 1.657 0.000 0.000 0.000 3/22500 240.0 1.577 1.577 1.577 0.000 0.000 0.000 3/22500 250.0 1.506 1.506 1.506 0.000 0.000 0.000 3/22500 260.0 1.440 1.440 1.440 0.000 0.000 0.000 3/22500 270.0 1.381 1.381 1.381 0.000 0.000 0.000 3/22500 280.0 1.326 1.326 1.326 0.000 0.000 0.000 3/22500 290.0 1.276 1.276 1.276 0.000 0.000 0.000 3/22500 300.0 1.229 1.229 1.229 0.000 0.000 0.000 3/22500 310.0 1.186 1.186 1.186 0.000 0.000 0.000 3/22500 320.0 1.146 1.146 1.146 0.000 0.000 0.000 3/22500 330.0 1.109 1.109 1.109 0.000 0.000 0.000 3/22500 340.0 1.074 1.074 1.074 0.000 0.000 0.000 3/22500 350.0 1.041 1.041 1.041 0.000 0.000 0.000 3/22500 360.0 1.010 1.010 1.010 0.000 0.000 0.000 3/22500 370.0 0.981 0.981 0.981 0.000 0.000 0.000 3/22500 380.0 0.954 0.954 0.954 0.000 0.000 0.000 3/22500 390.0 0.928 0.928 0.928 0.000 0.000 0.000 3/22500 400.0 0.904 0.904 0.904 0.000 0.000 0.000 3/22500 410.0 0.880 0.880 0.880 0.000 0.000 0.000 3/22500 420.0 0.859 0.859 0.859 0.000 0.000 0.000 3/22500 430.0 0.838 0.838 0.838 0.000 0.000 0.000 3/22500 440.0 0.818 0.818 0.818 0.000 0.000 0.000 3/22500 450.0 0.799 0.799 0.799 0.000 0.000 0.000 3/22500 460.0 0.781 0.781 0.781 0.000 0.000 0.000 3/22500 470.0 0.764 0.764 0.764 0.000 0.000 0.000 3/22500 480.0 0.747 0.747 0.747 0.000 0.000 0.000 3/22500 490.0 0.731 0.731 0.731 0.000 0.000 0.000 3/22500 500.0 0.716 0.716 0.716 0.000 0.000 0.000 3/22500 510.0 0.702 0.702 0.702 0.000 0.000 0.000 3/22500 520.0 0.688 0.688 0.688 0.000 0.000 0.000 3/22500 530.0 0.675 0.675 0.675 0.000 0.000 0.000 3/22500 540.0 0.662 0.662 0.662 0.000 0.000 0.000 3/22500 550.0 0.649 0.649 0.649 0.000 0.000 0.000 3/22500 560.0 0.638 0.638 0.638 0.000 0.000 0.000 3/22500 570.0 0.626 0.626 0.626 0.000 0.000 0.000 3/22500 580.0 0.615 0.615 0.615 0.000 0.000 0.000 3/22500 590.0 0.604 0.604 0.604 0.000 0.000 0.000 3/22500 600.0 0.594 0.594 0.594 0.000 0.000 0.000 3/22500 610.0 0.584 0.584 0.584 0.000 0.000 0.000 3/22500 620.0 0.575 0.575 0.575 0.000 0.000 0.000 3/22500 630.0 0.565 0.565 0.565 0.000 0.000 0.000 3/22500 640.0 0.556 0.556 0.556 0.000 0.000 0.000 3/22500 650.0 0.548 0.548 0.548 0.000 0.000 0.000 3/22500 660.0 0.539 0.539 0.539 0.000 0.000 0.000 3/22500 670.0 0.531 0.531 0.531 0.000 0.000 0.000 3/22500 680.0 0.523 0.523 0.523 0.000 0.000 0.000 3/22500 690.0 0.515 0.515 0.515 0.000 0.000 0.000 3/22500 700.0 0.508 0.508 0.508 0.000 0.000 0.000 3/22500 710.0 0.501 0.501 0.501 0.000 0.000 0.000 3/22500 720.0 0.494 0.494 0.494 0.000 0.000 0.000 3/22500 730.0 0.487 0.487 0.487 0.000 0.000 0.000 3/22500 740.0 0.480 0.480 0.480 0.000 0.000 0.000 3/22500 750.0 0.474 0.474 0.474 0.000 0.000 0.000 3/22500 760.0 0.467 0.467 0.467 0.000 0.000 0.000 3/22500 770.0 0.461 0.461 0.461 0.000 0.000 0.000 3/22500 780.0 0.455 0.455 0.455 0.000 0.000 0.000 3/22500 790.0 0.449 0.449 0.449 0.000 0.000 0.000 3/22500 800.0 0.444 0.444 0.444 0.000 0.000 0.000 3/22500 810.0 0.438 0.438 0.438 0.000 0.000 0.000 3/22500 820.0 0.433 0.433 0.433 0.000 0.000 0.000 3/22500 830.0 0.427 0.427 0.427 0.000 0.000 0.000 3/22500 840.0 0.422 0.422 0.422 0.000 0.000 0.000 3/22500 850.0 0.417 0.417 0.417 0.000 0.000 0.000 3/22500 860.0 0.412 0.412 0.412 0.000 0.000 0.000 3/22500 870.0 0.408 0.408 0.408 0.000 0.000 0.000 3/22500 880.0 0.403 0.403 0.403 0.000 0.000 0.000 3/22500 890.0 0.398 0.398 0.398 0.000 0.000 0.000 3/22500 900.0 0.394 0.394 0.394 0.000 0.000 0.000 3/22500 910.0 0.389 0.389 0.389 0.000 0.000 0.000 3/22500 920.0 0.385 0.385 0.385 0.000 0.000 0.000 3/22500 930.0 0.381 0.381 0.381 0.000 0.000 0.000 3/22500 940.0 0.377 0.377 0.377 0.000 0.000 0.000 3/22500 950.0 0.373 0.373 0.373 0.000 0.000 0.000 3/22500 960.0 0.369 0.369 0.369 0.000 0.000 0.000 3/22500 970.0 0.365 0.365 0.365 0.000 0.000 0.000 3/22500 980.0 0.361 0.361 0.361 0.000 0.000 0.000 3/22500 990.0 0.358 0.358 0.358 0.000 0.000 0.000 3/22500 1000.0 0.354 0.354 0.354 0.000 0.000 0.000 3/22500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:56:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|