----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:22:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.494331180000000 -7.360093685000000 0.000000000000000 b 7.494331180000000 7.360093685000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.455895659999999 Atomic positions (fractional): *1 I 0.61142486546411 0.88857513453589 0.75000000000000 126.904 2 I 0.88857513453589 0.61142486546411 0.25000000000000 126.904 3 I 0.38857513453589 0.11142486546411 0.25000000000000 126.904 4 I 0.11142486546411 0.38857513453589 0.75000000000000 126.904 *5 I 0.65140317839764 0.10127018325709 0.51455792624608 126.904 6 I 0.84859682160236 0.39872981674291 0.01455792624608 126.904 7 I 0.39872981674291 0.84859682160236 0.98544207375392 126.904 8 I 0.10127018325708 0.65140317839764 0.48544207375392 126.904 9 I 0.34859682160236 0.89872981674291 0.48544207375392 126.904 10 I 0.15140317839764 0.60127018325709 0.98544207375392 126.904 11 I 0.60127018325709 0.15140317839764 0.01455792624608 126.904 12 I 0.89872981674291 0.34859682160236 0.51455792624608 126.904 *13 I 0.25824748092567 0.25824748092567 0.50000000000000 126.904 14 I 0.24175251907433 0.24175251907433 0.00000000000000 126.904 15 I 0.74175251907433 0.74175251907433 0.50000000000000 126.904 16 I 0.75824748092567 0.75824748092567 0.00000000000000 126.904 *17 I 0.86653356309743 0.13346643690257 0.76724879256457 126.904 18 I 0.63346643690257 0.36653356309743 0.26724879256457 126.904 19 I 0.36653356309743 0.63346643690257 0.73275120743543 126.904 20 I 0.13346643690257 0.86653356309743 0.23275120743543 126.904 *21 I 0.71874942949480 0.52719913293532 0.75928500743682 126.904 22 I 0.78125057050520 0.97280086706468 0.25928500743681 126.904 23 I 0.97280086706468 0.78125057050520 0.74071499256318 126.904 24 I 0.52719913293532 0.71874942949480 0.24071499256318 126.904 25 I 0.28125057050520 0.47280086706468 0.24071499256318 126.904 26 I 0.21874942949480 0.02719913293531 0.74071499256318 126.904 27 I 0.02719913293532 0.21874942949480 0.25928500743681 126.904 28 I 0.47280086706469 0.28125057050520 0.75928500743682 126.904 *29 Ta 0.89783889841630 0.10216110158370 0.42812105577938 180.948 30 Ta 0.60216110158370 0.39783889841630 0.92812105577938 180.948 31 Ta 0.39783889841630 0.60216110158370 0.07187894422062 180.948 32 Ta 0.10216110158370 0.89783889841630 0.57187894422062 180.948 *33 Ta 0.84258618788452 0.94986121830889 0.60703887884179 180.948 34 Ta 0.65741381211548 0.55013878169111 0.10703887884179 180.948 35 Ta 0.55013878169111 0.65741381211548 0.89296112115821 180.948 36 Ta 0.94986121830889 0.84258618788452 0.39296112115821 180.948 37 Ta 0.15741381211548 0.05013878169110 0.39296112115821 180.948 38 Ta 0.34258618788452 0.44986121830890 0.89296112115821 180.948 39 Ta 0.44986121830890 0.34258618788452 0.10703887884179 180.948 40 Ta 0.05013878169110 0.15741381211548 0.60703887884179 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.988662359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.720187370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.455895659999999 Atomic positions (fractional): *1 I 0.75000000000000 0.13857513453589 0.75000000000000 126.904 > 1 2 I 0.75000000000000 0.86142486546411 0.25000000000000 126.904 > 2 3 I 0.25000000000000 0.86142486546411 0.25000000000000 126.904 > 3 4 I 0.25000000000000 0.13857513453589 0.75000000000000 126.904 > 4 *5 I 0.37633668082736 0.72493350242972 0.51455792624608 126.904 > 5 6 I 0.62366331917264 0.77506649757028 0.01455792624608 126.904 > 6 7 I 0.62366331917264 0.22493350242972 0.98544207375392 126.904 > 7 8 I 0.37633668082736 0.27506649757028 0.48544207375392 126.904 > 8 9 I 0.62366331917264 0.27506649757028 0.48544207375392 126.904 > 9 10 I 0.37633668082736 0.22493350242972 0.98544207375392 126.904 > 10 11 I 0.37633668082736 0.77506649757028 0.01455792624608 126.904 > 11 12 I 0.62366331917264 0.72493350242972 0.51455792624608 126.904 > 12 *13 I 0.25824748092567 0.00000000000000 0.50000000000000 126.904 > 13 14 I 0.24175251907433 0.00000000000000 0.00000000000000 126.904 > 14 15 I 0.74175251907433 0.00000000000000 0.50000000000000 126.904 > 15 16 I 0.75824748092567 0.00000000000000 0.00000000000000 126.904 > 16 *17 I 0.50000000000000 0.63346643690257 0.76724879256457 126.904 > 17 18 I 0.50000000000000 0.86653356309743 0.26724879256457 126.904 > 18 19 I 0.50000000000000 0.13346643690257 0.73275120743543 126.904 > 19 20 I 0.50000000000000 0.36653356309743 0.23275120743543 126.904 > 20 *21 I 0.62297428121506 0.90422485172026 0.75928500743682 126.904 > 21 22 I 0.87702571878494 0.09577514827974 0.25928500743681 126.904 > 22 23 I 0.87702571878494 0.90422485172026 0.74071499256318 126.904 > 23 24 I 0.62297428121506 0.09577514827974 0.24071499256318 126.904 > 24 25 I 0.37702571878494 0.09577514827974 0.24071499256318 126.904 > 25 26 I 0.12297428121506 0.90422485172026 0.74071499256318 126.904 > 26 27 I 0.12297428121506 0.09577514827974 0.25928500743681 126.904 > 27 28 I 0.37702571878494 0.90422485172026 0.75928500743682 126.904 > 28 29 I 0.25000000000000 0.63857513453589 0.75000000000000 126.904 > 1 30 I 0.25000000000000 0.36142486546411 0.25000000000000 126.904 > 2 31 I 0.75000000000000 0.36142486546411 0.25000000000000 126.904 > 3 32 I 0.75000000000000 0.63857513453589 0.75000000000000 126.904 > 4 33 I 0.87633668082736 0.22493350242972 0.51455792624608 126.904 > 5 34 I 0.12366331917264 0.27506649757028 0.01455792624608 126.904 > 6 35 I 0.12366331917264 0.72493350242972 0.98544207375392 126.904 > 7 36 I 0.87633668082736 0.77506649757028 0.48544207375392 126.904 > 8 37 I 0.12366331917264 0.77506649757028 0.48544207375392 126.904 > 9 38 I 0.87633668082736 0.72493350242972 0.98544207375392 126.904 > 10 39 I 0.87633668082736 0.27506649757028 0.01455792624608 126.904 > 11 40 I 0.12366331917264 0.22493350242972 0.51455792624608 126.904 > 12 41 I 0.75824748092567 0.50000000000000 0.50000000000000 126.904 > 13 42 I 0.74175251907433 0.50000000000000 0.00000000000000 126.904 > 14 43 I 0.24175251907433 0.50000000000000 0.50000000000000 126.904 > 15 44 I 0.25824748092567 0.50000000000000 0.00000000000000 126.904 > 16 45 I 0.00000000000000 0.13346643690257 0.76724879256457 126.904 > 17 46 I 0.00000000000000 0.36653356309743 0.26724879256457 126.904 > 18 47 I 0.00000000000000 0.63346643690257 0.73275120743543 126.904 > 19 48 I 0.00000000000000 0.86653356309743 0.23275120743543 126.904 > 20 49 I 0.12297428121506 0.40422485172026 0.75928500743682 126.904 > 21 50 I 0.37702571878494 0.59577514827974 0.25928500743681 126.904 > 22 51 I 0.37702571878494 0.40422485172026 0.74071499256318 126.904 > 23 52 I 0.12297428121506 0.59577514827974 0.24071499256318 126.904 > 24 53 I 0.87702571878494 0.59577514827974 0.24071499256318 126.904 > 25 54 I 0.62297428121506 0.40422485172026 0.74071499256318 126.904 > 26 55 I 0.62297428121506 0.59577514827974 0.25928500743681 126.904 > 27 56 I 0.87702571878494 0.40422485172026 0.75928500743682 126.904 > 28 *57 Ta 0.50000000000000 0.60216110158370 0.42812105577938 180.948 > 29 58 Ta 0.50000000000000 0.89783889841630 0.92812105577938 180.948 > 30 59 Ta 0.50000000000000 0.10216110158370 0.07187894422062 180.948 > 31 60 Ta 0.50000000000000 0.39783889841630 0.57187894422062 180.948 > 32 *61 Ta 0.89622370309671 0.05363751521219 0.60703887884179 180.948 > 33 62 Ta 0.60377629690329 0.94636248478781 0.10703887884179 180.948 > 34 63 Ta 0.60377629690329 0.05363751521219 0.89296112115821 180.948 > 35 64 Ta 0.89622370309671 0.94636248478781 0.39296112115821 180.948 > 36 65 Ta 0.10377629690329 0.94636248478781 0.39296112115821 180.948 > 37 66 Ta 0.39622370309671 0.05363751521219 0.89296112115821 180.948 > 38 67 Ta 0.39622370309671 0.94636248478781 0.10703887884179 180.948 > 39 68 Ta 0.10377629690329 0.05363751521219 0.60703887884179 180.948 > 40 69 Ta 0.00000000000000 0.10216110158370 0.42812105577938 180.948 > 29 70 Ta 0.00000000000000 0.39783889841630 0.92812105577938 180.948 > 30 71 Ta 0.00000000000000 0.60216110158370 0.07187894422062 180.948 > 31 72 Ta 0.00000000000000 0.89783889841630 0.57187894422062 180.948 > 32 73 Ta 0.39622370309671 0.55363751521219 0.60703887884179 180.948 > 33 74 Ta 0.10377629690329 0.44636248478781 0.10703887884179 180.948 > 34 75 Ta 0.10377629690329 0.55363751521219 0.89296112115821 180.948 > 35 76 Ta 0.39622370309671 0.44636248478781 0.39296112115821 180.948 > 36 77 Ta 0.60377629690329 0.44636248478781 0.39296112115821 180.948 > 37 78 Ta 0.89622370309671 0.55363751521219 0.89296112115821 180.948 > 38 79 Ta 0.89622370309671 0.44636248478781 0.10703887884179 180.948 > 39 80 Ta 0.60377629690329 0.55363751521219 0.60703887884179 180.948 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.988662359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.720187370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.455895659999999 Atomic positions (fractional): *1 I 0.75000000000000 0.13857513453589 0.75000000000000 126.904 > 1 2 I 0.75000000000000 0.86142486546411 0.25000000000000 126.904 > 2 3 I 0.25000000000000 0.86142486546411 0.25000000000000 126.904 > 3 4 I 0.25000000000000 0.13857513453589 0.75000000000000 126.904 > 4 *5 I 0.37633668082736 0.72493350242972 0.51455792624608 126.904 > 5 6 I 0.62366331917264 0.77506649757028 0.01455792624608 126.904 > 6 7 I 0.62366331917264 0.22493350242972 0.98544207375392 126.904 > 7 8 I 0.37633668082736 0.27506649757028 0.48544207375392 126.904 > 8 9 I 0.62366331917264 0.27506649757028 0.48544207375392 126.904 > 9 10 I 0.37633668082736 0.22493350242972 0.98544207375392 126.904 > 10 11 I 0.37633668082736 0.77506649757028 0.01455792624608 126.904 > 11 12 I 0.62366331917264 0.72493350242972 0.51455792624608 126.904 > 12 *13 I 0.25824748092567 0.00000000000000 0.50000000000000 126.904 > 13 14 I 0.24175251907433 0.00000000000000 0.00000000000000 126.904 > 14 15 I 0.74175251907433 0.00000000000000 0.50000000000000 126.904 > 15 16 I 0.75824748092567 0.00000000000000 0.00000000000000 126.904 > 16 *17 I 0.50000000000000 0.63346643690257 0.76724879256457 126.904 > 17 18 I 0.50000000000000 0.86653356309743 0.26724879256457 126.904 > 18 19 I 0.50000000000000 0.13346643690257 0.73275120743543 126.904 > 19 20 I 0.50000000000000 0.36653356309743 0.23275120743543 126.904 > 20 *21 I 0.62297428121506 0.90422485172026 0.75928500743682 126.904 > 21 22 I 0.87702571878494 0.09577514827974 0.25928500743681 126.904 > 22 23 I 0.87702571878494 0.90422485172026 0.74071499256318 126.904 > 23 24 I 0.62297428121506 0.09577514827974 0.24071499256318 126.904 > 24 25 I 0.37702571878494 0.09577514827974 0.24071499256318 126.904 > 25 26 I 0.12297428121506 0.90422485172026 0.74071499256318 126.904 > 26 27 I 0.12297428121506 0.09577514827974 0.25928500743681 126.904 > 27 28 I 0.37702571878494 0.90422485172026 0.75928500743682 126.904 > 28 29 I 0.25000000000000 0.63857513453589 0.75000000000000 126.904 > 1 30 I 0.25000000000000 0.36142486546411 0.25000000000000 126.904 > 2 31 I 0.75000000000000 0.36142486546411 0.25000000000000 126.904 > 3 32 I 0.75000000000000 0.63857513453589 0.75000000000000 126.904 > 4 33 I 0.87633668082736 0.22493350242972 0.51455792624608 126.904 > 5 34 I 0.12366331917264 0.27506649757028 0.01455792624608 126.904 > 6 35 I 0.12366331917264 0.72493350242972 0.98544207375392 126.904 > 7 36 I 0.87633668082736 0.77506649757028 0.48544207375392 126.904 > 8 37 I 0.12366331917264 0.77506649757028 0.48544207375392 126.904 > 9 38 I 0.87633668082736 0.72493350242972 0.98544207375392 126.904 > 10 39 I 0.87633668082736 0.27506649757028 0.01455792624608 126.904 > 11 40 I 0.12366331917264 0.22493350242972 0.51455792624608 126.904 > 12 41 I 0.75824748092567 0.50000000000000 0.50000000000000 126.904 > 13 42 I 0.74175251907433 0.50000000000000 0.00000000000000 126.904 > 14 43 I 0.24175251907433 0.50000000000000 0.50000000000000 126.904 > 15 44 I 0.25824748092567 0.50000000000000 0.00000000000000 126.904 > 16 45 I 0.00000000000000 0.13346643690257 0.76724879256457 126.904 > 17 46 I 0.00000000000000 0.36653356309743 0.26724879256457 126.904 > 18 47 I 0.00000000000000 0.63346643690257 0.73275120743543 126.904 > 19 48 I 0.00000000000000 0.86653356309743 0.23275120743543 126.904 > 20 49 I 0.12297428121506 0.40422485172026 0.75928500743682 126.904 > 21 50 I 0.37702571878494 0.59577514827974 0.25928500743681 126.904 > 22 51 I 0.37702571878494 0.40422485172026 0.74071499256318 126.904 > 23 52 I 0.12297428121506 0.59577514827974 0.24071499256318 126.904 > 24 53 I 0.87702571878494 0.59577514827974 0.24071499256318 126.904 > 25 54 I 0.62297428121506 0.40422485172026 0.74071499256318 126.904 > 26 55 I 0.62297428121506 0.59577514827974 0.25928500743681 126.904 > 27 56 I 0.87702571878494 0.40422485172026 0.75928500743682 126.904 > 28 *57 Ta 0.50000000000000 0.60216110158370 0.42812105577938 180.948 > 29 58 Ta 0.50000000000000 0.89783889841630 0.92812105577938 180.948 > 30 59 Ta 0.50000000000000 0.10216110158370 0.07187894422062 180.948 > 31 60 Ta 0.50000000000000 0.39783889841630 0.57187894422062 180.948 > 32 *61 Ta 0.89622370309671 0.05363751521219 0.60703887884179 180.948 > 33 62 Ta 0.60377629690329 0.94636248478781 0.10703887884179 180.948 > 34 63 Ta 0.60377629690329 0.05363751521219 0.89296112115821 180.948 > 35 64 Ta 0.89622370309671 0.94636248478781 0.39296112115821 180.948 > 36 65 Ta 0.10377629690329 0.94636248478781 0.39296112115821 180.948 > 37 66 Ta 0.39622370309671 0.05363751521219 0.89296112115821 180.948 > 38 67 Ta 0.39622370309671 0.94636248478781 0.10703887884179 180.948 > 39 68 Ta 0.10377629690329 0.05363751521219 0.60703887884179 180.948 > 40 69 Ta 0.00000000000000 0.10216110158370 0.42812105577938 180.948 > 29 70 Ta 0.00000000000000 0.39783889841630 0.92812105577938 180.948 > 30 71 Ta 0.00000000000000 0.60216110158370 0.07187894422062 180.948 > 31 72 Ta 0.00000000000000 0.89783889841630 0.57187894422062 180.948 > 32 73 Ta 0.39622370309671 0.55363751521219 0.60703887884179 180.948 > 33 74 Ta 0.10377629690329 0.44636248478781 0.10703887884179 180.948 > 34 75 Ta 0.10377629690329 0.55363751521219 0.89296112115821 180.948 > 35 76 Ta 0.39622370309671 0.44636248478781 0.39296112115821 180.948 > 36 77 Ta 0.60377629690329 0.44636248478781 0.39296112115821 180.948 > 37 78 Ta 0.89622370309671 0.55363751521219 0.89296112115821 180.948 > 38 79 Ta 0.89622370309671 0.44636248478781 0.10703887884179 180.948 > 39 80 Ta 0.60377629690329 0.55363751521219 0.60703887884179 180.948 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1812520 0.0000000 0.0000000 0.0000000 6.6425504 0.0000000 0.0000000 0.0000000 7.1424204 -------------------------- Born effective charges -------------------------- 1 I -1.6468912 0.0000000 1.0187114 0.0000000 -0.4270694 0.0000000 1.0290196 0.0000000 -1.1015812 2 I -1.6468912 0.0000000 -1.0187114 0.0000000 -0.4270694 0.0000000 -1.0290196 0.0000000 -1.1015812 3 I -1.6468912 0.0000000 1.0187114 0.0000000 -0.4270694 0.0000000 1.0290196 0.0000000 -1.1015812 4 I -1.6468912 0.0000000 -1.0187114 0.0000000 -0.4270694 0.0000000 -1.0290196 0.0000000 -1.1015812 5 I -0.2444110 0.5113697 0.2269282 0.4101636 -1.2374770 0.0399240 0.2138356 0.0134063 -0.1324551 6 I -0.2444110 0.5113697 -0.2269282 0.4101636 -1.2374770 -0.0399240 -0.2138356 -0.0134063 -0.1324551 7 I -0.2444110 -0.5113697 0.2269282 -0.4101636 -1.2374770 -0.0399240 0.2138356 -0.0134063 -0.1324551 8 I -0.2444110 -0.5113697 -0.2269282 -0.4101636 -1.2374770 0.0399240 -0.2138356 0.0134063 -0.1324551 9 I -0.2444110 0.5113697 0.2269282 0.4101636 -1.2374770 0.0399240 0.2138356 0.0134063 -0.1324551 10 I -0.2444110 0.5113697 -0.2269282 0.4101636 -1.2374770 -0.0399240 -0.2138356 -0.0134063 -0.1324551 11 I -0.2444110 -0.5113697 0.2269282 -0.4101636 -1.2374770 -0.0399240 0.2138356 -0.0134063 -0.1324551 12 I -0.2444110 -0.5113697 -0.2269282 -0.4101636 -1.2374770 0.0399240 -0.2138356 0.0134063 -0.1324551 13 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 -0.0951951 0.0000000 -0.1096560 -0.1240441 14 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 0.0951951 0.0000000 0.1096560 -0.1240441 15 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 -0.0951951 0.0000000 -0.1096560 -0.1240441 16 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 0.0951951 0.0000000 0.1096560 -0.1240441 17 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 -0.6973263 0.0000000 -0.5955412 -1.1514239 18 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 0.6973263 0.0000000 0.5955412 -1.1514239 19 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 0.6973263 0.0000000 0.5955412 -1.1514239 20 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 -0.6973263 0.0000000 -0.5955412 -1.1514239 21 I -0.1610651 0.2696980 0.4922702 0.1878627 -0.3831087 -0.4108433 0.3639301 -0.4793704 -0.7401969 22 I -0.1610651 0.2696980 -0.4922702 0.1878627 -0.3831087 0.4108433 -0.3639301 0.4793704 -0.7401969 23 I -0.1610651 -0.2696980 0.4922702 -0.1878627 -0.3831087 0.4108433 0.3639301 0.4793704 -0.7401969 24 I -0.1610651 -0.2696980 -0.4922702 -0.1878627 -0.3831087 -0.4108433 -0.3639301 -0.4793704 -0.7401969 25 I -0.1610651 0.2696980 0.4922702 0.1878627 -0.3831087 -0.4108433 0.3639301 -0.4793704 -0.7401969 26 I -0.1610651 0.2696980 -0.4922702 0.1878627 -0.3831087 0.4108433 -0.3639301 0.4793704 -0.7401969 27 I -0.1610651 -0.2696980 0.4922702 -0.1878627 -0.3831087 0.4108433 0.3639301 0.4793704 -0.7401969 28 I -0.1610651 -0.2696980 -0.4922702 -0.1878627 -0.3831087 -0.4108433 -0.3639301 -0.4793704 -0.7401969 29 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 -0.6426733 0.0000000 -0.6113406 0.6713660 30 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 0.6426733 0.0000000 0.6113406 0.6713660 31 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 0.6426733 0.0000000 0.6113406 0.6713660 32 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 -0.6426733 0.0000000 -0.6113406 0.6713660 33 Ta 2.2123500 -0.4292035 -0.5701185 -0.0686459 1.3640345 0.2817269 -0.5122591 0.4393501 1.7254936 34 Ta 2.2123500 -0.4292035 0.5701185 -0.0686459 1.3640345 -0.2817269 0.5122591 -0.4393501 1.7254936 35 Ta 2.2123500 0.4292035 -0.5701185 0.0686459 1.3640345 -0.2817269 -0.5122591 -0.4393501 1.7254936 36 Ta 2.2123500 0.4292035 0.5701185 0.0686459 1.3640345 0.2817269 0.5122591 0.4393501 1.7254936 37 Ta 2.2123500 -0.4292035 -0.5701185 -0.0686459 1.3640345 0.2817269 -0.5122591 0.4393501 1.7254936 38 Ta 2.2123500 -0.4292035 0.5701185 -0.0686459 1.3640345 -0.2817269 0.5122591 -0.4393501 1.7254936 39 Ta 2.2123500 0.4292035 -0.5701185 0.0686459 1.3640345 -0.2817269 -0.5122591 -0.4393501 1.7254936 40 Ta 2.2123500 0.4292035 0.5701185 0.0686459 1.3640345 0.2817269 0.5122591 0.4393501 1.7254936 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18516/18516 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1932 Number of blocks in projector: 1932 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1932, 1885), data: False |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (376, 370), data: True |-- (384, 376), data: True |-- (416, 404), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.245 Solver_block: 200 / 640 - Time: 2.242 Solver_block: 300 / 640 - Time: 2.236 Solver_block: 400 / 640 - Time: 2.234 Solver_block: 500 / 640 - Time: 2.236 Solver_block: 600 / 640 - Time: 2.235 Solver_block: 640 / 640 - Time: 0.962 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.440 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 18516/18516 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1932 Number of blocks in projector: 1932 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1932, 1885), data: False |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (376, 370), data: True |-- (384, 376), data: True |-- (416, 404), 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 05:22:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.494331180000000 -7.360093685000000 0.000000000000000 b 7.494331180000000 7.360093685000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.455895659999999 Atomic positions (fractional): 1 I 0.61142486546411 0.88857513453589 0.75000000000000 126.904 2 I 0.88857513453589 0.61142486546411 0.25000000000000 126.904 3 I 0.38857513453589 0.11142486546411 0.25000000000000 126.904 4 I 0.11142486546411 0.38857513453589 0.75000000000000 126.904 5 I 0.65140317839764 0.10127018325709 0.51455792624608 126.904 6 I 0.84859682160236 0.39872981674291 0.01455792624608 126.904 7 I 0.39872981674291 0.84859682160236 0.98544207375392 126.904 8 I 0.10127018325708 0.65140317839764 0.48544207375392 126.904 9 I 0.34859682160236 0.89872981674291 0.48544207375392 126.904 10 I 0.15140317839764 0.60127018325709 0.98544207375392 126.904 11 I 0.60127018325709 0.15140317839764 0.01455792624608 126.904 12 I 0.89872981674291 0.34859682160236 0.51455792624608 126.904 13 I 0.25824748092567 0.25824748092567 0.50000000000000 126.904 14 I 0.24175251907433 0.24175251907433 0.00000000000000 126.904 15 I 0.74175251907433 0.74175251907433 0.50000000000000 126.904 16 I 0.75824748092567 0.75824748092567 0.00000000000000 126.904 17 I 0.86653356309743 0.13346643690257 0.76724879256457 126.904 18 I 0.63346643690257 0.36653356309743 0.26724879256457 126.904 19 I 0.36653356309743 0.63346643690257 0.73275120743543 126.904 20 I 0.13346643690257 0.86653356309743 0.23275120743543 126.904 21 I 0.71874942949480 0.52719913293532 0.75928500743682 126.904 22 I 0.78125057050520 0.97280086706468 0.25928500743681 126.904 23 I 0.97280086706468 0.78125057050520 0.74071499256318 126.904 24 I 0.52719913293532 0.71874942949480 0.24071499256318 126.904 25 I 0.28125057050520 0.47280086706468 0.24071499256318 126.904 26 I 0.21874942949480 0.02719913293531 0.74071499256318 126.904 27 I 0.02719913293532 0.21874942949480 0.25928500743681 126.904 28 I 0.47280086706469 0.28125057050520 0.75928500743682 126.904 29 Ta 0.89783889841630 0.10216110158370 0.42812105577938 180.948 30 Ta 0.60216110158370 0.39783889841630 0.92812105577938 180.948 31 Ta 0.39783889841630 0.60216110158370 0.07187894422062 180.948 32 Ta 0.10216110158370 0.89783889841630 0.57187894422062 180.948 33 Ta 0.84258618788452 0.94986121830889 0.60703887884179 180.948 34 Ta 0.65741381211548 0.55013878169111 0.10703887884179 180.948 35 Ta 0.55013878169111 0.65741381211548 0.89296112115821 180.948 36 Ta 0.94986121830889 0.84258618788452 0.39296112115821 180.948 37 Ta 0.15741381211548 0.05013878169110 0.39296112115821 180.948 38 Ta 0.34258618788452 0.44986121830890 0.89296112115821 180.948 39 Ta 0.44986121830890 0.34258618788452 0.10703887884179 180.948 40 Ta 0.05013878169110 0.15741381211548 0.60703887884179 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.988662359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.720187370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.455895659999999 Atomic positions (fractional): 1 I 0.75000000000000 0.13857513453589 0.75000000000000 126.904 > 1 2 I 0.75000000000000 0.86142486546411 0.25000000000000 126.904 > 2 3 I 0.25000000000000 0.86142486546411 0.25000000000000 126.904 > 3 4 I 0.25000000000000 0.13857513453589 0.75000000000000 126.904 > 4 5 I 0.37633668082736 0.72493350242972 0.51455792624608 126.904 > 5 6 I 0.62366331917264 0.77506649757028 0.01455792624608 126.904 > 6 7 I 0.62366331917264 0.22493350242972 0.98544207375392 126.904 > 7 8 I 0.37633668082736 0.27506649757028 0.48544207375392 126.904 > 8 9 I 0.62366331917264 0.27506649757028 0.48544207375392 126.904 > 9 10 I 0.37633668082736 0.22493350242972 0.98544207375392 126.904 > 10 11 I 0.37633668082736 0.77506649757028 0.01455792624608 126.904 > 11 12 I 0.62366331917264 0.72493350242972 0.51455792624608 126.904 > 12 13 I 0.25824748092567 0.00000000000000 0.50000000000000 126.904 > 13 14 I 0.24175251907433 0.00000000000000 0.00000000000000 126.904 > 14 15 I 0.74175251907433 0.00000000000000 0.50000000000000 126.904 > 15 16 I 0.75824748092567 0.00000000000000 0.00000000000000 126.904 > 16 17 I 0.50000000000000 0.63346643690257 0.76724879256457 126.904 > 17 18 I 0.50000000000000 0.86653356309743 0.26724879256457 126.904 > 18 19 I 0.50000000000000 0.13346643690257 0.73275120743543 126.904 > 19 20 I 0.50000000000000 0.36653356309743 0.23275120743543 126.904 > 20 21 I 0.62297428121506 0.90422485172026 0.75928500743682 126.904 > 21 22 I 0.87702571878494 0.09577514827974 0.25928500743681 126.904 > 22 23 I 0.87702571878494 0.90422485172026 0.74071499256318 126.904 > 23 24 I 0.62297428121506 0.09577514827974 0.24071499256318 126.904 > 24 25 I 0.37702571878494 0.09577514827974 0.24071499256318 126.904 > 25 26 I 0.12297428121506 0.90422485172026 0.74071499256318 126.904 > 26 27 I 0.12297428121506 0.09577514827974 0.25928500743681 126.904 > 27 28 I 0.37702571878494 0.90422485172026 0.75928500743682 126.904 > 28 29 I 0.25000000000000 0.63857513453589 0.75000000000000 126.904 > 1 30 I 0.25000000000000 0.36142486546411 0.25000000000000 126.904 > 2 31 I 0.75000000000000 0.36142486546411 0.25000000000000 126.904 > 3 32 I 0.75000000000000 0.63857513453589 0.75000000000000 126.904 > 4 33 I 0.87633668082736 0.22493350242972 0.51455792624608 126.904 > 5 34 I 0.12366331917264 0.27506649757028 0.01455792624608 126.904 > 6 35 I 0.12366331917264 0.72493350242972 0.98544207375392 126.904 > 7 36 I 0.87633668082736 0.77506649757028 0.48544207375392 126.904 > 8 37 I 0.12366331917264 0.77506649757028 0.48544207375392 126.904 > 9 38 I 0.87633668082736 0.72493350242972 0.98544207375392 126.904 > 10 39 I 0.87633668082736 0.27506649757028 0.01455792624608 126.904 > 11 40 I 0.12366331917264 0.22493350242972 0.51455792624608 126.904 > 12 41 I 0.75824748092567 0.50000000000000 0.50000000000000 126.904 > 13 42 I 0.74175251907433 0.50000000000000 0.00000000000000 126.904 > 14 43 I 0.24175251907433 0.50000000000000 0.50000000000000 126.904 > 15 44 I 0.25824748092567 0.50000000000000 0.00000000000000 126.904 > 16 45 I 0.00000000000000 0.13346643690257 0.76724879256457 126.904 > 17 46 I 0.00000000000000 0.36653356309743 0.26724879256457 126.904 > 18 47 I 0.00000000000000 0.63346643690257 0.73275120743543 126.904 > 19 48 I 0.00000000000000 0.86653356309743 0.23275120743543 126.904 > 20 49 I 0.12297428121506 0.40422485172026 0.75928500743682 126.904 > 21 50 I 0.37702571878494 0.59577514827974 0.25928500743681 126.904 > 22 51 I 0.37702571878494 0.40422485172026 0.74071499256318 126.904 > 23 52 I 0.12297428121506 0.59577514827974 0.24071499256318 126.904 > 24 53 I 0.87702571878494 0.59577514827974 0.24071499256318 126.904 > 25 54 I 0.62297428121506 0.40422485172026 0.74071499256318 126.904 > 26 55 I 0.62297428121506 0.59577514827974 0.25928500743681 126.904 > 27 56 I 0.87702571878494 0.40422485172026 0.75928500743682 126.904 > 28 57 Ta 0.50000000000000 0.60216110158370 0.42812105577938 180.948 > 57 58 Ta 0.50000000000000 0.89783889841630 0.92812105577938 180.948 > 58 59 Ta 0.50000000000000 0.10216110158370 0.07187894422062 180.948 > 59 60 Ta 0.50000000000000 0.39783889841630 0.57187894422062 180.948 > 60 61 Ta 0.89622370309671 0.05363751521219 0.60703887884179 180.948 > 61 62 Ta 0.60377629690329 0.94636248478781 0.10703887884179 180.948 > 62 63 Ta 0.60377629690329 0.05363751521219 0.89296112115821 180.948 > 63 64 Ta 0.89622370309671 0.94636248478781 0.39296112115821 180.948 > 64 65 Ta 0.10377629690329 0.94636248478781 0.39296112115821 180.948 > 65 66 Ta 0.39622370309671 0.05363751521219 0.89296112115821 180.948 > 66 67 Ta 0.39622370309671 0.94636248478781 0.10703887884179 180.948 > 67 68 Ta 0.10377629690329 0.05363751521219 0.60703887884179 180.948 > 68 69 Ta 0.00000000000000 0.10216110158370 0.42812105577938 180.948 > 57 70 Ta 0.00000000000000 0.39783889841630 0.92812105577938 180.948 > 58 71 Ta 0.00000000000000 0.60216110158370 0.07187894422062 180.948 > 59 72 Ta 0.00000000000000 0.89783889841630 0.57187894422062 180.948 > 60 73 Ta 0.39622370309671 0.55363751521219 0.60703887884179 180.948 > 61 74 Ta 0.10377629690329 0.44636248478781 0.10703887884179 180.948 > 62 75 Ta 0.10377629690329 0.55363751521219 0.89296112115821 180.948 > 63 76 Ta 0.39622370309671 0.44636248478781 0.39296112115821 180.948 > 64 77 Ta 0.60377629690329 0.44636248478781 0.39296112115821 180.948 > 65 78 Ta 0.89622370309671 0.55363751521219 0.89296112115821 180.948 > 66 79 Ta 0.89622370309671 0.44636248478781 0.10703887884179 180.948 > 67 80 Ta 0.60377629690329 0.55363751521219 0.60703887884179 180.948 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1812520 0.0000000 0.0000000 0.0000000 6.6425504 0.0000000 0.0000000 0.0000000 7.1424204 -------------------------- Born effective charges -------------------------- 1 I -1.6468912 0.0000000 1.0187114 0.0000000 -0.4270694 0.0000000 1.0290196 0.0000000 -1.1015812 2 I -1.6468912 0.0000000 -1.0187114 0.0000000 -0.4270694 0.0000000 -1.0290196 0.0000000 -1.1015812 3 I -1.6468912 0.0000000 1.0187114 0.0000000 -0.4270694 0.0000000 1.0290196 0.0000000 -1.1015812 4 I -1.6468912 0.0000000 -1.0187114 0.0000000 -0.4270694 0.0000000 -1.0290196 0.0000000 -1.1015812 5 I -0.2444110 0.5113697 0.2269282 0.4101636 -1.2374770 0.0399240 0.2138356 0.0134063 -0.1324551 6 I -0.2444110 0.5113697 -0.2269282 0.4101636 -1.2374770 -0.0399240 -0.2138356 -0.0134063 -0.1324551 7 I -0.2444110 -0.5113697 0.2269282 -0.4101636 -1.2374770 -0.0399240 0.2138356 -0.0134063 -0.1324551 8 I -0.2444110 -0.5113697 -0.2269282 -0.4101636 -1.2374770 0.0399240 -0.2138356 0.0134063 -0.1324551 9 I -0.2444110 0.5113697 0.2269282 0.4101636 -1.2374770 0.0399240 0.2138356 0.0134063 -0.1324551 10 I -0.2444110 0.5113697 -0.2269282 0.4101636 -1.2374770 -0.0399240 -0.2138356 -0.0134063 -0.1324551 11 I -0.2444110 -0.5113697 0.2269282 -0.4101636 -1.2374770 -0.0399240 0.2138356 -0.0134063 -0.1324551 12 I -0.2444110 -0.5113697 -0.2269282 -0.4101636 -1.2374770 0.0399240 -0.2138356 0.0134063 -0.1324551 13 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 -0.0951951 0.0000000 -0.1096560 -0.1240441 14 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 0.0951951 0.0000000 0.1096560 -0.1240441 15 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 -0.0951951 0.0000000 -0.1096560 -0.1240441 16 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 0.0951951 0.0000000 0.1096560 -0.1240441 17 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 -0.6973263 0.0000000 -0.5955412 -1.1514239 18 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 0.6973263 0.0000000 0.5955412 -1.1514239 19 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 0.6973263 0.0000000 0.5955412 -1.1514239 20 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 -0.6973263 0.0000000 -0.5955412 -1.1514239 21 I -0.1610651 0.2696980 0.4922702 0.1878627 -0.3831087 -0.4108433 0.3639301 -0.4793704 -0.7401969 22 I -0.1610651 0.2696980 -0.4922702 0.1878627 -0.3831087 0.4108433 -0.3639301 0.4793704 -0.7401969 23 I -0.1610651 -0.2696980 0.4922702 -0.1878627 -0.3831087 0.4108433 0.3639301 0.4793704 -0.7401969 24 I -0.1610651 -0.2696980 -0.4922702 -0.1878627 -0.3831087 -0.4108433 -0.3639301 -0.4793704 -0.7401969 25 I -0.1610651 0.2696980 0.4922702 0.1878627 -0.3831087 -0.4108433 0.3639301 -0.4793704 -0.7401969 26 I -0.1610651 0.2696980 -0.4922702 0.1878627 -0.3831087 0.4108433 -0.3639301 0.4793704 -0.7401969 27 I -0.1610651 -0.2696980 0.4922702 -0.1878627 -0.3831087 0.4108433 0.3639301 0.4793704 -0.7401969 28 I -0.1610651 -0.2696980 -0.4922702 -0.1878627 -0.3831087 -0.4108433 -0.3639301 -0.4793704 -0.7401969 29 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 -0.6426733 0.0000000 -0.6113406 0.6713660 30 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 0.6426733 0.0000000 0.6113406 0.6713660 31 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 0.6426733 0.0000000 0.6113406 0.6713660 32 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 -0.6426733 0.0000000 -0.6113406 0.6713660 33 Ta 2.2123500 -0.4292035 -0.5701185 -0.0686459 1.3640345 0.2817269 -0.5122591 0.4393501 1.7254936 34 Ta 2.2123500 -0.4292035 0.5701185 -0.0686459 1.3640345 -0.2817269 0.5122591 -0.4393501 1.7254936 35 Ta 2.2123500 0.4292035 -0.5701185 0.0686459 1.3640345 -0.2817269 -0.5122591 -0.4393501 1.7254936 36 Ta 2.2123500 0.4292035 0.5701185 0.0686459 1.3640345 0.2817269 0.5122591 0.4393501 1.7254936 37 Ta 2.2123500 -0.4292035 -0.5701185 -0.0686459 1.3640345 0.2817269 -0.5122591 0.4393501 1.7254936 38 Ta 2.2123500 -0.4292035 0.5701185 -0.0686459 1.3640345 -0.2817269 0.5122591 -0.4393501 1.7254936 39 Ta 2.2123500 0.4292035 -0.5701185 0.0686459 1.3640345 -0.2817269 -0.5122591 -0.4393501 1.7254936 40 Ta 2.2123500 0.4292035 0.5701185 0.0686459 1.3640345 0.2817269 0.5122591 0.4393501 1.7254936 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, 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[ 57, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:23:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.494331180000000 -7.360093685000000 0.000000000000000 b 7.494331180000000 7.360093685000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.455895659999999 Atomic positions (fractional): 1 I 0.61142486546411 0.88857513453589 0.75000000000000 126.904 2 I 0.88857513453589 0.61142486546411 0.25000000000000 126.904 3 I 0.38857513453589 0.11142486546411 0.25000000000000 126.904 4 I 0.11142486546411 0.38857513453589 0.75000000000000 126.904 5 I 0.65140317839764 0.10127018325709 0.51455792624608 126.904 6 I 0.84859682160236 0.39872981674291 0.01455792624608 126.904 7 I 0.39872981674291 0.84859682160236 0.98544207375392 126.904 8 I 0.10127018325708 0.65140317839764 0.48544207375392 126.904 9 I 0.34859682160236 0.89872981674291 0.48544207375392 126.904 10 I 0.15140317839764 0.60127018325709 0.98544207375392 126.904 11 I 0.60127018325709 0.15140317839764 0.01455792624608 126.904 12 I 0.89872981674291 0.34859682160236 0.51455792624608 126.904 13 I 0.25824748092567 0.25824748092567 0.50000000000000 126.904 14 I 0.24175251907433 0.24175251907433 0.00000000000000 126.904 15 I 0.74175251907433 0.74175251907433 0.50000000000000 126.904 16 I 0.75824748092567 0.75824748092567 0.00000000000000 126.904 17 I 0.86653356309743 0.13346643690257 0.76724879256457 126.904 18 I 0.63346643690257 0.36653356309743 0.26724879256457 126.904 19 I 0.36653356309743 0.63346643690257 0.73275120743543 126.904 20 I 0.13346643690257 0.86653356309743 0.23275120743543 126.904 21 I 0.71874942949480 0.52719913293532 0.75928500743682 126.904 22 I 0.78125057050520 0.97280086706468 0.25928500743681 126.904 23 I 0.97280086706468 0.78125057050520 0.74071499256318 126.904 24 I 0.52719913293532 0.71874942949480 0.24071499256318 126.904 25 I 0.28125057050520 0.47280086706468 0.24071499256318 126.904 26 I 0.21874942949480 0.02719913293531 0.74071499256318 126.904 27 I 0.02719913293532 0.21874942949480 0.25928500743681 126.904 28 I 0.47280086706469 0.28125057050520 0.75928500743682 126.904 29 Ta 0.89783889841630 0.10216110158370 0.42812105577938 180.948 30 Ta 0.60216110158370 0.39783889841630 0.92812105577938 180.948 31 Ta 0.39783889841630 0.60216110158370 0.07187894422062 180.948 32 Ta 0.10216110158370 0.89783889841630 0.57187894422062 180.948 33 Ta 0.84258618788452 0.94986121830889 0.60703887884179 180.948 34 Ta 0.65741381211548 0.55013878169111 0.10703887884179 180.948 35 Ta 0.55013878169111 0.65741381211548 0.89296112115821 180.948 36 Ta 0.94986121830889 0.84258618788452 0.39296112115821 180.948 37 Ta 0.15741381211548 0.05013878169110 0.39296112115821 180.948 38 Ta 0.34258618788452 0.44986121830890 0.89296112115821 180.948 39 Ta 0.44986121830890 0.34258618788452 0.10703887884179 180.948 40 Ta 0.05013878169110 0.15741381211548 0.60703887884179 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.988662359999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.720187370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.455895659999999 Atomic positions (fractional): 1 I 0.75000000000000 0.13857513453589 0.75000000000000 126.904 > 1 2 I 0.75000000000000 0.86142486546411 0.25000000000000 126.904 > 2 3 I 0.25000000000000 0.86142486546411 0.25000000000000 126.904 > 3 4 I 0.25000000000000 0.13857513453589 0.75000000000000 126.904 > 4 5 I 0.37633668082736 0.72493350242972 0.51455792624608 126.904 > 5 6 I 0.62366331917264 0.77506649757028 0.01455792624608 126.904 > 6 7 I 0.62366331917264 0.22493350242972 0.98544207375392 126.904 > 7 8 I 0.37633668082736 0.27506649757028 0.48544207375392 126.904 > 8 9 I 0.62366331917264 0.27506649757028 0.48544207375392 126.904 > 9 10 I 0.37633668082736 0.22493350242972 0.98544207375392 126.904 > 10 11 I 0.37633668082736 0.77506649757028 0.01455792624608 126.904 > 11 12 I 0.62366331917264 0.72493350242972 0.51455792624608 126.904 > 12 13 I 0.25824748092567 0.00000000000000 0.50000000000000 126.904 > 13 14 I 0.24175251907433 0.00000000000000 0.00000000000000 126.904 > 14 15 I 0.74175251907433 0.00000000000000 0.50000000000000 126.904 > 15 16 I 0.75824748092567 0.00000000000000 0.00000000000000 126.904 > 16 17 I 0.50000000000000 0.63346643690257 0.76724879256457 126.904 > 17 18 I 0.50000000000000 0.86653356309743 0.26724879256457 126.904 > 18 19 I 0.50000000000000 0.13346643690257 0.73275120743543 126.904 > 19 20 I 0.50000000000000 0.36653356309743 0.23275120743543 126.904 > 20 21 I 0.62297428121506 0.90422485172026 0.75928500743682 126.904 > 21 22 I 0.87702571878494 0.09577514827974 0.25928500743681 126.904 > 22 23 I 0.87702571878494 0.90422485172026 0.74071499256318 126.904 > 23 24 I 0.62297428121506 0.09577514827974 0.24071499256318 126.904 > 24 25 I 0.37702571878494 0.09577514827974 0.24071499256318 126.904 > 25 26 I 0.12297428121506 0.90422485172026 0.74071499256318 126.904 > 26 27 I 0.12297428121506 0.09577514827974 0.25928500743681 126.904 > 27 28 I 0.37702571878494 0.90422485172026 0.75928500743682 126.904 > 28 29 I 0.25000000000000 0.63857513453589 0.75000000000000 126.904 > 1 30 I 0.25000000000000 0.36142486546411 0.25000000000000 126.904 > 2 31 I 0.75000000000000 0.36142486546411 0.25000000000000 126.904 > 3 32 I 0.75000000000000 0.63857513453589 0.75000000000000 126.904 > 4 33 I 0.87633668082736 0.22493350242972 0.51455792624608 126.904 > 5 34 I 0.12366331917264 0.27506649757028 0.01455792624608 126.904 > 6 35 I 0.12366331917264 0.72493350242972 0.98544207375392 126.904 > 7 36 I 0.87633668082736 0.77506649757028 0.48544207375392 126.904 > 8 37 I 0.12366331917264 0.77506649757028 0.48544207375392 126.904 > 9 38 I 0.87633668082736 0.72493350242972 0.98544207375392 126.904 > 10 39 I 0.87633668082736 0.27506649757028 0.01455792624608 126.904 > 11 40 I 0.12366331917264 0.22493350242972 0.51455792624608 126.904 > 12 41 I 0.75824748092567 0.50000000000000 0.50000000000000 126.904 > 13 42 I 0.74175251907433 0.50000000000000 0.00000000000000 126.904 > 14 43 I 0.24175251907433 0.50000000000000 0.50000000000000 126.904 > 15 44 I 0.25824748092567 0.50000000000000 0.00000000000000 126.904 > 16 45 I 0.00000000000000 0.13346643690257 0.76724879256457 126.904 > 17 46 I 0.00000000000000 0.36653356309743 0.26724879256457 126.904 > 18 47 I 0.00000000000000 0.63346643690257 0.73275120743543 126.904 > 19 48 I 0.00000000000000 0.86653356309743 0.23275120743543 126.904 > 20 49 I 0.12297428121506 0.40422485172026 0.75928500743682 126.904 > 21 50 I 0.37702571878494 0.59577514827974 0.25928500743681 126.904 > 22 51 I 0.37702571878494 0.40422485172026 0.74071499256318 126.904 > 23 52 I 0.12297428121506 0.59577514827974 0.24071499256318 126.904 > 24 53 I 0.87702571878494 0.59577514827974 0.24071499256318 126.904 > 25 54 I 0.62297428121506 0.40422485172026 0.74071499256318 126.904 > 26 55 I 0.62297428121506 0.59577514827974 0.25928500743681 126.904 > 27 56 I 0.87702571878494 0.40422485172026 0.75928500743682 126.904 > 28 57 Ta 0.50000000000000 0.60216110158370 0.42812105577938 180.948 > 57 58 Ta 0.50000000000000 0.89783889841630 0.92812105577938 180.948 > 58 59 Ta 0.50000000000000 0.10216110158370 0.07187894422062 180.948 > 59 60 Ta 0.50000000000000 0.39783889841630 0.57187894422062 180.948 > 60 61 Ta 0.89622370309671 0.05363751521219 0.60703887884179 180.948 > 61 62 Ta 0.60377629690329 0.94636248478781 0.10703887884179 180.948 > 62 63 Ta 0.60377629690329 0.05363751521219 0.89296112115821 180.948 > 63 64 Ta 0.89622370309671 0.94636248478781 0.39296112115821 180.948 > 64 65 Ta 0.10377629690329 0.94636248478781 0.39296112115821 180.948 > 65 66 Ta 0.39622370309671 0.05363751521219 0.89296112115821 180.948 > 66 67 Ta 0.39622370309671 0.94636248478781 0.10703887884179 180.948 > 67 68 Ta 0.10377629690329 0.05363751521219 0.60703887884179 180.948 > 68 69 Ta 0.00000000000000 0.10216110158370 0.42812105577938 180.948 > 57 70 Ta 0.00000000000000 0.39783889841630 0.92812105577938 180.948 > 58 71 Ta 0.00000000000000 0.60216110158370 0.07187894422062 180.948 > 59 72 Ta 0.00000000000000 0.89783889841630 0.57187894422062 180.948 > 60 73 Ta 0.39622370309671 0.55363751521219 0.60703887884179 180.948 > 61 74 Ta 0.10377629690329 0.44636248478781 0.10703887884179 180.948 > 62 75 Ta 0.10377629690329 0.55363751521219 0.89296112115821 180.948 > 63 76 Ta 0.39622370309671 0.44636248478781 0.39296112115821 180.948 > 64 77 Ta 0.60377629690329 0.44636248478781 0.39296112115821 180.948 > 65 78 Ta 0.89622370309671 0.55363751521219 0.89296112115821 180.948 > 66 79 Ta 0.89622370309671 0.44636248478781 0.10703887884179 180.948 > 67 80 Ta 0.60377629690329 0.55363751521219 0.60703887884179 180.948 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.1812520 0.0000000 0.0000000 0.0000000 6.6425504 0.0000000 0.0000000 0.0000000 7.1424204 -------------------------- Born effective charges -------------------------- 1 I -1.6468912 0.0000000 1.0187114 0.0000000 -0.4270694 0.0000000 1.0290196 0.0000000 -1.1015812 2 I -1.6468912 0.0000000 -1.0187114 0.0000000 -0.4270694 0.0000000 -1.0290196 0.0000000 -1.1015812 3 I -1.6468912 0.0000000 1.0187114 0.0000000 -0.4270694 0.0000000 1.0290196 0.0000000 -1.1015812 4 I -1.6468912 0.0000000 -1.0187114 0.0000000 -0.4270694 0.0000000 -1.0290196 0.0000000 -1.1015812 5 I -0.2444110 0.5113697 0.2269282 0.4101636 -1.2374770 0.0399240 0.2138356 0.0134063 -0.1324551 6 I -0.2444110 0.5113697 -0.2269282 0.4101636 -1.2374770 -0.0399240 -0.2138356 -0.0134063 -0.1324551 7 I -0.2444110 -0.5113697 0.2269282 -0.4101636 -1.2374770 -0.0399240 0.2138356 -0.0134063 -0.1324551 8 I -0.2444110 -0.5113697 -0.2269282 -0.4101636 -1.2374770 0.0399240 -0.2138356 0.0134063 -0.1324551 9 I -0.2444110 0.5113697 0.2269282 0.4101636 -1.2374770 0.0399240 0.2138356 0.0134063 -0.1324551 10 I -0.2444110 0.5113697 -0.2269282 0.4101636 -1.2374770 -0.0399240 -0.2138356 -0.0134063 -0.1324551 11 I -0.2444110 -0.5113697 0.2269282 -0.4101636 -1.2374770 -0.0399240 0.2138356 -0.0134063 -0.1324551 12 I -0.2444110 -0.5113697 -0.2269282 -0.4101636 -1.2374770 0.0399240 -0.2138356 0.0134063 -0.1324551 13 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 -0.0951951 0.0000000 -0.1096560 -0.1240441 14 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 0.0951951 0.0000000 0.1096560 -0.1240441 15 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 -0.0951951 0.0000000 -0.1096560 -0.1240441 16 I -1.6106666 0.0000000 0.0000000 0.0000000 -0.1197586 0.0951951 0.0000000 0.1096560 -0.1240441 17 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 -0.6973263 0.0000000 -0.5955412 -1.1514239 18 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 0.6973263 0.0000000 0.5955412 -1.1514239 19 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 0.6973263 0.0000000 0.5955412 -1.1514239 20 I -0.3004602 0.0000000 0.0000000 0.0000000 -0.4231463 -0.6973263 0.0000000 -0.5955412 -1.1514239 21 I -0.1610651 0.2696980 0.4922702 0.1878627 -0.3831087 -0.4108433 0.3639301 -0.4793704 -0.7401969 22 I -0.1610651 0.2696980 -0.4922702 0.1878627 -0.3831087 0.4108433 -0.3639301 0.4793704 -0.7401969 23 I -0.1610651 -0.2696980 0.4922702 -0.1878627 -0.3831087 0.4108433 0.3639301 0.4793704 -0.7401969 24 I -0.1610651 -0.2696980 -0.4922702 -0.1878627 -0.3831087 -0.4108433 -0.3639301 -0.4793704 -0.7401969 25 I -0.1610651 0.2696980 0.4922702 0.1878627 -0.3831087 -0.4108433 0.3639301 -0.4793704 -0.7401969 26 I -0.1610651 0.2696980 -0.4922702 0.1878627 -0.3831087 0.4108433 -0.3639301 0.4793704 -0.7401969 27 I -0.1610651 -0.2696980 0.4922702 -0.1878627 -0.3831087 0.4108433 0.3639301 0.4793704 -0.7401969 28 I -0.1610651 -0.2696980 -0.4922702 -0.1878627 -0.3831087 -0.4108433 -0.3639301 -0.4793704 -0.7401969 29 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 -0.6426733 0.0000000 -0.6113406 0.6713660 30 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 0.6426733 0.0000000 0.6113406 0.6713660 31 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 0.6426733 0.0000000 0.6113406 0.6713660 32 Ta -0.0557298 0.0000000 0.0000000 0.0000000 1.4830766 -0.6426733 0.0000000 -0.6113406 0.6713660 33 Ta 2.2123500 -0.4292035 -0.5701185 -0.0686459 1.3640345 0.2817269 -0.5122591 0.4393501 1.7254936 34 Ta 2.2123500 -0.4292035 0.5701185 -0.0686459 1.3640345 -0.2817269 0.5122591 -0.4393501 1.7254936 35 Ta 2.2123500 0.4292035 -0.5701185 0.0686459 1.3640345 -0.2817269 -0.5122591 -0.4393501 1.7254936 36 Ta 2.2123500 0.4292035 0.5701185 0.0686459 1.3640345 0.2817269 0.5122591 0.4393501 1.7254936 37 Ta 2.2123500 -0.4292035 -0.5701185 -0.0686459 1.3640345 0.2817269 -0.5122591 0.4393501 1.7254936 38 Ta 2.2123500 -0.4292035 0.5701185 -0.0686459 1.3640345 -0.2817269 0.5122591 -0.4393501 1.7254936 39 Ta 2.2123500 0.4292035 -0.5701185 0.0686459 1.3640345 -0.2817269 -0.5122591 -0.4393501 1.7254936 40 Ta 2.2123500 0.4292035 0.5701185 0.0686459 1.3640345 0.2817269 0.5122591 0.4393501 1.7254936 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.37, Number of G-points: 285, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.448 ( 0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.659 ( 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 3.921 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.556 ( 0.000 0.000 0.000) 0.000 5.568 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.698 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.182 ( 5.776 -7.769 0.000) 9.680 0.253 ( 12.149 -5.851 0.000) 13.484 0.376 ( 21.786 -4.297 0.000) 22.206 0.534 ( 11.171 0.129 0.000) 11.172 0.688 ( -8.283 2.420 0.000) 8.629 0.738 ( 1.249 -0.479 0.000) 1.338 0.841 ( -1.533 -0.148 0.000) 1.541 0.915 ( 4.326 3.623 0.000) 5.643 0.935 ( -5.592 1.228 0.000) 5.725 1.014 ( -3.771 -2.736 0.000) 4.659 1.020 ( -0.092 0.884 0.000) 0.888 1.194 ( -9.279 -0.298 0.000) 9.284 1.616 ( 1.756 -0.291 0.000) 1.780 1.662 ( -0.302 -0.608 0.000) 0.679 1.672 ( 0.394 0.261 0.000) 0.472 1.722 ( -0.915 -0.245 0.000) 0.948 1.737 ( 2.141 -0.389 0.000) 2.176 1.790 ( 0.837 0.036 0.000) 0.837 1.804 ( 0.393 -0.336 0.000) 0.517 1.856 ( -1.734 0.015 0.000) 1.734 1.901 ( 1.276 -0.028 0.000) 1.277 1.998 ( 1.226 -0.118 0.000) 1.232 2.031 ( -3.771 0.530 0.000) 3.808 2.099 ( -1.595 0.086 0.000) 1.597 2.217 ( 3.077 1.047 0.000) 3.251 2.223 ( 1.389 0.463 0.000) 1.464 2.237 ( -0.017 -0.056 0.000) 0.059 2.243 ( -0.562 -0.212 0.000) 0.601 2.301 ( 1.003 -0.792 0.000) 1.278 2.314 ( 0.662 0.185 0.000) 0.688 2.342 ( -0.205 0.111 0.000) 0.233 2.349 ( 1.710 -0.449 0.000) 1.768 2.357 ( 1.135 0.706 0.000) 1.337 2.362 ( 1.133 0.313 0.000) 1.176 2.385 ( -1.020 -0.839 0.000) 1.320 2.403 ( 0.216 -0.028 0.000) 0.218 2.414 ( 1.020 -0.095 0.000) 1.024 2.435 ( 0.294 0.063 0.000) 0.300 2.457 ( -1.141 0.365 0.000) 1.198 2.467 ( -1.135 0.311 0.000) 1.177 2.490 ( -0.038 0.293 0.000) 0.295 2.498 ( -0.045 -0.453 0.000) 0.455 2.519 ( -1.485 -0.241 0.000) 1.504 2.532 ( 0.930 -0.113 0.000) 0.937 2.566 ( 1.399 -0.743 0.000) 1.584 2.615 ( -0.379 0.882 0.000) 0.960 2.621 ( -1.844 0.677 0.000) 1.964 2.635 ( -0.988 -0.244 0.000) 1.018 2.641 ( 0.831 0.149 0.000) 0.844 2.665 ( -3.752 -0.765 0.000) 3.829 2.690 ( -0.601 0.410 0.000) 0.728 2.698 ( -0.467 0.176 0.000) 0.499 2.743 ( -1.522 -0.585 0.000) 1.630 2.745 ( 0.854 0.089 0.000) 0.859 2.829 ( 0.021 0.019 0.000) 0.028 2.842 ( 3.542 0.007 0.000) 3.542 2.845 ( -0.591 0.472 0.000) 0.756 2.982 ( 1.502 -0.091 0.000) 1.505 2.996 ( 0.860 0.368 0.000) 0.936 3.007 ( -0.117 -0.294 0.000) 0.316 3.029 ( 1.074 1.545 0.000) 1.881 3.061 ( -0.918 1.692 0.000) 1.925 3.080 ( 0.034 0.518 0.000) 0.519 3.105 ( -1.846 0.213 0.000) 1.858 3.203 ( 0.545 -0.589 0.000) 0.803 3.274 ( -1.008 -0.505 0.000) 1.127 3.344 ( -0.190 0.546 0.000) 0.578 3.345 ( -1.639 -0.258 0.000) 1.659 3.369 ( -2.366 -0.272 0.000) 2.381 3.386 ( -0.979 0.059 0.000) 0.981 3.405 ( 2.076 -0.204 0.000) 2.086 3.447 ( 2.305 -0.654 0.000) 2.396 3.498 ( -0.985 -0.136 0.000) 0.994 3.507 ( 4.423 -0.135 0.000) 4.425 3.563 ( -2.593 0.079 0.000) 2.595 3.616 ( -0.313 0.104 0.000) 0.330 3.683 ( 2.800 0.048 0.000) 2.801 3.763 ( -0.903 -0.038 0.000) 0.904 3.767 ( -0.273 0.015 0.000) 0.273 3.769 ( -0.207 -0.141 0.000) 0.250 3.918 ( -0.350 -0.101 0.000) 0.365 3.939 ( -0.422 0.476 0.000) 0.635 4.227 ( 0.568 0.044 0.000) 0.570 4.266 ( -0.517 0.240 0.000) 0.570 4.424 ( -0.228 -0.736 0.000) 0.771 4.461 ( 0.253 1.126 0.000) 1.154 4.500 ( 3.239 2.459 0.000) 4.067 4.536 ( 0.428 0.352 0.000) 0.554 4.573 ( -1.972 -0.770 0.000) 2.117 4.585 ( -0.950 0.001 0.000) 0.950 4.609 ( 0.487 0.365 0.000) 0.609 4.622 ( 0.472 -0.422 0.000) 0.633 4.631 ( -0.221 -0.281 0.000) 0.357 4.659 ( -1.152 -0.261 0.000) 1.181 4.670 ( 0.271 -0.040 0.000) 0.274 4.675 ( 0.465 0.074 0.000) 0.471 4.686 ( -0.152 0.003 0.000) 0.152 4.704 ( -0.601 0.053 0.000) 0.603 4.721 ( 0.141 -0.115 0.000) 0.182 4.730 ( 0.008 0.032 0.000) 0.033 5.362 ( 0.650 0.023 0.000) 0.651 5.399 ( 0.089 0.411 0.000) 0.421 5.410 ( 0.162 -0.155 0.000) 0.224 5.430 ( 0.072 0.766 0.000) 0.769 5.516 ( 0.648 -0.902 0.000) 1.111 5.565 ( 0.713 -0.006 0.000) 0.713 5.590 ( 0.298 -0.169 0.000) 0.343 5.594 ( -0.491 -1.826 0.000) 1.890 5.650 ( 1.564 0.135 0.000) 1.569 5.691 ( -0.990 -0.123 0.000) 0.998 5.697 ( -0.386 0.639 0.000) 0.746 5.729 ( -2.110 -0.485 0.000) 2.165 5.816 ( 0.858 -0.101 0.000) 0.864 5.839 ( -0.309 -0.691 0.000) 0.757 5.922 ( 0.474 -0.092 0.000) 0.483 5.944 ( -0.155 0.534 0.000) 0.556 6.037 ( 0.767 -1.074 0.000) 1.320 6.107 ( 0.400 1.562 0.000) 1.612 6.142 ( -0.554 1.007 0.000) 1.149 6.145 ( -1.979 -0.065 0.000) 1.980 ======================= Grid point 2 (3/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 6.069 -6.070 0.000) 8.584 0.453 ( 4.693 -2.281 0.000) 5.219 0.561 ( -2.494 1.440 0.000) 2.881 0.612 ( 5.021 2.882 0.000) 5.789 0.710 ( 13.945 -1.853 0.000) 14.067 0.781 ( 4.728 -1.228 0.000) 4.885 0.812 ( -2.865 0.174 0.000) 2.870 0.870 ( 0.769 0.662 0.000) 1.015 0.893 ( -3.248 0.980 0.000) 3.392 0.947 ( -8.162 0.963 0.000) 8.218 1.004 ( 0.108 0.069 0.000) 0.128 1.062 ( -9.060 -0.246 0.000) 9.063 1.647 ( 1.986 -0.078 0.000) 1.987 1.666 ( -0.608 0.318 0.000) 0.686 1.675 ( 0.642 -1.172 0.000) 1.336 1.705 ( -1.600 0.417 0.000) 1.653 1.779 ( 3.054 -0.342 0.000) 3.073 1.802 ( 0.767 0.003 0.000) 0.767 1.811 ( -0.129 -0.274 0.000) 0.303 1.825 ( -2.604 0.145 0.000) 2.608 1.926 ( 2.388 -0.186 0.000) 2.395 1.972 ( -3.684 0.433 0.000) 3.710 2.026 ( 2.491 -0.328 0.000) 2.513 2.067 ( -2.652 0.325 0.000) 2.672 2.233 ( 1.124 0.671 0.000) 1.309 2.236 ( -0.575 -0.408 0.000) 0.705 2.237 ( 1.734 0.868 0.000) 1.939 2.241 ( -0.674 -0.686 0.000) 0.962 2.322 ( 0.841 0.031 0.000) 0.841 2.324 ( 0.554 -0.487 0.000) 0.737 2.342 ( 0.479 0.263 0.000) 0.546 2.349 ( -0.470 0.235 0.000) 0.525 2.372 ( 1.417 0.680 0.000) 1.572 2.381 ( -1.304 -0.779 0.000) 1.519 2.399 ( 2.730 -0.962 0.000) 2.895 2.412 ( 0.993 -0.332 0.000) 1.047 2.431 ( 0.256 0.260 0.000) 0.365 2.436 ( -1.679 -0.115 0.000) 1.683 2.444 ( 0.546 0.521 0.000) 0.754 2.446 ( 0.056 0.247 0.000) 0.253 2.473 ( -0.611 0.476 0.000) 0.774 2.480 ( -0.689 0.514 0.000) 0.860 2.539 ( 0.774 -0.753 0.000) 1.080 2.546 ( 0.906 -0.089 0.000) 0.911 2.577 ( -1.532 0.087 0.000) 1.534 2.582 ( -1.916 0.501 0.000) 1.981 2.614 ( -1.061 -0.212 0.000) 1.082 2.615 ( 0.847 -0.966 0.000) 1.284 2.624 ( -1.900 -0.358 0.000) 1.933 2.647 ( -0.260 0.947 0.000) 0.982 2.677 ( 0.078 0.248 0.000) 0.260 2.685 ( -0.866 0.129 0.000) 0.875 2.744 ( 0.220 -0.305 0.000) 0.377 2.749 ( -0.012 0.091 0.000) 0.092 2.828 ( -0.079 -0.010 0.000) 0.080 2.831 ( -0.332 0.347 0.000) 0.480 2.907 ( 5.645 0.128 0.000) 5.647 2.970 ( -3.473 -0.109 0.000) 3.475 3.005 ( 0.870 0.142 0.000) 0.882 3.012 ( -0.231 -0.364 0.000) 0.431 3.020 ( -0.207 0.086 0.000) 0.224 3.030 ( -0.260 1.237 0.000) 1.264 3.075 ( 0.797 0.888 0.000) 1.193 3.082 ( -1.674 -0.473 0.000) 1.740 3.227 ( 2.107 -0.211 0.000) 2.118 3.257 ( -2.058 -0.128 0.000) 2.062 3.334 ( -1.004 -0.779 0.000) 1.271 3.335 ( 0.397 0.682 0.000) 0.789 3.356 ( -0.183 -0.174 0.000) 0.253 3.368 ( -1.281 0.205 0.000) 1.297 3.442 ( 2.847 -0.020 0.000) 2.847 3.477 ( -2.394 -0.094 0.000) 2.395 3.488 ( 2.240 -0.745 0.000) 2.360 3.525 ( -2.061 0.436 0.000) 2.106 3.567 ( 3.223 -0.310 0.000) 3.238 3.603 ( -1.523 0.222 0.000) 1.540 3.719 ( 2.545 0.119 0.000) 2.547 3.746 ( -1.754 -0.105 0.000) 1.757 3.765 ( -0.007 -0.005 0.000) 0.009 3.767 ( -0.291 -0.062 0.000) 0.297 3.917 ( -0.187 -0.371 0.000) 0.416 3.925 ( -0.319 0.619 0.000) 0.696 4.237 ( 0.932 -0.082 0.000) 0.936 4.252 ( -0.918 0.261 0.000) 0.955 4.434 ( -0.318 -1.216 0.000) 1.257 4.448 ( 0.312 1.348 0.000) 1.384 4.513 ( 2.162 0.956 0.000) 2.364 4.530 ( -1.116 -0.009 0.000) 1.116 4.567 ( -0.666 -0.969 0.000) 1.176 4.574 ( -0.211 0.473 0.000) 0.518 4.614 ( 0.709 0.023 0.000) 0.709 4.625 ( -0.705 0.105 0.000) 0.713 4.634 ( 0.654 -0.169 0.000) 0.676 4.646 ( -0.971 0.013 0.000) 0.971 4.675 ( 0.396 -0.075 0.000) 0.403 4.681 ( 0.210 0.075 0.000) 0.223 4.683 ( 0.119 0.049 0.000) 0.129 4.693 ( -0.854 0.071 0.000) 0.857 4.726 ( 0.177 -0.143 0.000) 0.227 4.729 ( -0.091 0.093 0.000) 0.130 5.374 ( 1.067 -0.102 0.000) 1.072 5.390 ( -0.902 0.157 0.000) 0.915 5.415 ( 0.072 -0.301 0.000) 0.310 5.421 ( 0.068 0.653 0.000) 0.656 5.539 ( 0.732 -1.018 0.000) 1.254 5.560 ( -0.399 0.805 0.000) 0.899 5.607 ( 1.230 -0.186 0.000) 1.244 5.612 ( -0.267 -1.066 0.000) 1.099 5.674 ( 1.778 0.034 0.000) 1.779 5.682 ( -0.218 -0.235 0.000) 0.321 5.683 ( -0.101 0.670 0.000) 0.678 5.704 ( -2.443 -0.437 0.000) 2.482 5.830 ( 1.147 0.088 0.000) 1.150 5.840 ( -0.927 -0.558 0.000) 1.082 5.929 ( 0.231 -0.164 0.000) 0.283 5.935 ( -0.069 0.501 0.000) 0.506 6.067 ( 0.703 -1.591 0.000) 1.739 6.090 ( 0.746 1.964 0.000) 2.101 6.118 ( 0.012 1.482 0.000) 1.482 6.118 ( -2.406 -0.856 0.000) 2.554 ======================= Grid point 6 (4/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 10.255 -0.000 0.000) 10.255 0.390 ( 11.656 -0.000 0.000) 11.656 0.606 ( -5.580 0.000 0.000) 5.580 0.663 ( 22.464 -0.000 0.000) 22.464 0.673 ( 5.669 -0.000 0.000) 5.669 0.758 ( 2.218 -0.000 0.000) 2.218 0.813 ( -2.666 0.000 0.000) 2.666 0.878 ( -2.344 0.000 0.000) 2.344 0.902 ( -8.049 0.000 0.000) 8.049 0.966 ( -5.526 0.000 0.000) 5.526 1.009 ( -0.789 0.000 0.000) 0.789 1.062 ( -6.555 0.000 0.000) 6.555 1.648 ( 3.146 -0.000 0.000) 3.146 1.655 ( 0.019 -0.000 0.000) 0.019 1.671 ( -0.906 0.000 0.000) 0.906 1.712 ( -0.285 0.000 0.000) 0.285 1.774 ( 3.400 -0.000 0.000) 3.400 1.802 ( 0.895 -0.000 0.000) 0.895 1.806 ( 0.083 -0.000 0.000) 0.083 1.827 ( -2.578 0.000 0.000) 2.578 1.922 ( 2.013 -0.000 0.000) 2.013 1.977 ( -4.213 0.000 0.000) 4.213 2.021 ( 2.323 -0.000 0.000) 2.323 2.072 ( -2.580 0.000 0.000) 2.580 2.228 ( -1.194 0.000 0.000) 1.194 2.232 ( -0.755 0.000 0.000) 0.755 2.243 ( 1.069 -0.000 0.000) 1.069 2.254 ( 0.984 -0.000 0.000) 0.984 2.315 ( 1.511 -0.000 0.000) 1.511 2.323 ( 0.540 -0.000 0.000) 0.540 2.345 ( 0.560 -0.000 0.000) 0.560 2.360 ( -0.974 0.000 0.000) 0.974 2.363 ( -1.369 0.000 0.000) 1.369 2.382 ( 1.485 -0.000 0.000) 1.485 2.383 ( 2.604 -0.000 0.000) 2.604 2.408 ( 0.707 -0.000 0.000) 0.707 2.431 ( -0.718 0.000 0.000) 0.718 2.433 ( 0.823 -0.000 0.000) 0.823 2.452 ( 0.321 -0.000 0.000) 0.321 2.456 ( -0.958 0.000 0.000) 0.958 2.481 ( -0.759 0.000 0.000) 0.759 2.487 ( -0.766 0.000 0.000) 0.766 2.529 ( 1.788 -0.000 0.000) 1.788 2.551 ( 1.443 -0.000 0.000) 1.443 2.573 ( -0.129 0.000 0.000) 0.129 2.592 ( -1.259 0.000 0.000) 1.259 2.602 ( -2.257 0.000 0.000) 2.257 2.606 ( -1.987 0.000 0.000) 1.987 2.618 ( -0.030 0.000 0.000) 0.030 2.664 ( 0.961 -0.000 0.000) 0.961 2.679 ( -1.541 0.000 0.000) 1.541 2.685 ( -1.414 0.000 0.000) 1.414 2.740 ( 0.788 -0.000 0.000) 0.788 2.751 ( 0.114 -0.000 0.000) 0.114 2.829 ( -0.191 0.000 0.000) 0.191 2.838 ( -0.740 0.000 0.000) 0.740 2.909 ( 5.847 -0.000 0.000) 5.847 2.968 ( -3.491 0.000 0.000) 3.491 3.002 ( -0.130 0.000 0.000) 0.130 3.009 ( 0.648 -0.000 0.000) 0.648 3.030 ( -1.979 0.000 0.000) 1.979 3.060 ( -1.581 0.000 0.000) 1.581 3.075 ( -2.641 0.000 0.000) 2.641 3.077 ( 0.219 -0.000 0.000) 0.219 3.225 ( 3.001 -0.000 0.000) 3.001 3.255 ( -1.292 0.000 0.000) 1.292 3.320 ( -1.481 0.000 0.000) 1.481 3.346 ( 0.005 -0.000 0.000) 0.005 3.351 ( -0.037 0.000 0.000) 0.037 3.371 ( -1.210 0.000 0.000) 1.210 3.442 ( 3.231 -0.000 0.000) 3.231 3.477 ( -2.162 0.000 0.000) 2.162 3.478 ( 2.769 -0.000 0.000) 2.769 3.533 ( -1.717 0.000 0.000) 1.717 3.561 ( 3.415 -0.000 0.000) 3.415 3.606 ( -1.473 0.000 0.000) 1.473 3.722 ( 2.651 -0.000 0.000) 2.651 3.745 ( -1.759 0.000 0.000) 1.759 3.765 ( -0.056 0.000 0.000) 0.056 3.765 ( -0.211 0.000 0.000) 0.211 3.911 ( -0.518 0.000 0.000) 0.518 3.935 ( -0.592 0.000 0.000) 0.592 4.236 ( 0.777 -0.000 0.000) 0.777 4.257 ( -1.042 0.000 0.000) 1.042 4.415 ( -0.350 0.000 0.000) 0.350 4.468 ( 0.056 -0.000 0.000) 0.056 4.531 ( -2.906 0.000 0.000) 2.906 4.539 ( -0.579 0.000 0.000) 0.579 4.550 ( 0.973 -0.000 0.000) 0.973 4.581 ( 0.994 -0.000 0.000) 0.994 4.621 ( 0.181 -0.000 0.000) 0.181 4.624 ( 0.931 -0.000 0.000) 0.931 4.628 ( -0.095 0.000 0.000) 0.095 4.641 ( -1.000 0.000 0.000) 1.000 4.674 ( 0.342 -0.000 0.000) 0.342 4.683 ( -0.318 0.000 0.000) 0.318 4.683 ( 0.542 -0.000 0.000) 0.542 4.694 ( -0.947 0.000 0.000) 0.947 4.723 ( 0.233 -0.000 0.000) 0.233 4.731 ( -0.039 0.000 0.000) 0.039 5.373 ( 1.028 -0.000 0.000) 1.028 5.395 ( -0.974 0.000 0.000) 0.974 5.411 ( 0.051 -0.000 0.000) 0.051 5.433 ( -0.500 0.000 0.000) 0.500 5.528 ( 1.761 -0.000 0.000) 1.761 5.583 ( 0.717 -0.000 0.000) 0.717 5.587 ( -0.241 0.000 0.000) 0.241 5.588 ( 2.063 -0.000 0.000) 2.063 5.676 ( -0.978 0.000 0.000) 0.978 5.680 ( 2.650 -0.000 0.000) 2.650 5.695 ( -0.352 0.000 0.000) 0.352 5.697 ( -2.155 0.000 0.000) 2.155 5.829 ( -0.633 0.000 0.000) 0.633 5.829 ( 1.099 -0.000 0.000) 1.099 5.929 ( 0.462 -0.000 0.000) 0.462 5.946 ( -0.262 0.000 0.000) 0.262 6.040 ( 0.923 -0.000 0.000) 0.923 6.105 ( -3.713 0.000 0.000) 3.713 6.126 ( 0.824 -0.000 0.000) 0.824 6.135 ( -1.258 0.000 0.000) 1.258 ======================= Grid point 7 (5/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 8.621 -2.621 0.000) 9.010 0.493 ( 2.172 1.904 0.000) 2.888 0.549 ( -3.192 -0.139 0.000) 3.195 0.627 ( -5.818 3.104 0.000) 6.594 0.743 ( -9.165 0.266 0.000) 9.169 0.795 ( 2.243 -0.966 0.000) 2.442 0.805 ( -4.600 0.538 0.000) 4.632 0.849 ( -5.856 -0.617 0.000) 5.888 0.853 ( -4.678 -1.211 0.000) 4.832 0.936 ( 16.636 -0.022 0.000) 16.636 1.012 ( -2.800 0.456 0.000) 2.837 1.073 ( 10.462 0.325 0.000) 10.467 1.650 ( -1.914 0.095 0.000) 1.916 1.659 ( 0.228 -0.182 0.000) 0.292 1.695 ( 3.195 -0.220 0.000) 3.203 1.706 ( 0.115 0.842 0.000) 0.850 1.789 ( -2.575 0.296 0.000) 2.592 1.802 ( -0.666 -0.013 0.000) 0.666 1.815 ( 0.776 -0.014 0.000) 0.776 1.820 ( 2.935 -0.169 0.000) 2.940 1.928 ( -2.987 -0.023 0.000) 2.987 1.958 ( 2.891 -0.416 0.000) 2.921 2.033 ( -2.784 0.149 0.000) 2.788 2.058 ( 2.774 -0.255 0.000) 2.785 2.210 ( -2.037 -0.637 0.000) 2.134 2.222 ( -1.194 -0.271 0.000) 1.225 2.249 ( 0.069 0.448 0.000) 0.453 2.255 ( 0.034 0.139 0.000) 0.143 2.325 ( -2.033 0.177 0.000) 2.040 2.328 ( 0.080 -0.070 0.000) 0.106 2.334 ( 0.080 -0.265 0.000) 0.276 2.354 ( 0.618 0.298 0.000) 0.686 2.354 ( -0.752 -0.446 0.000) 0.874 2.397 ( 0.674 0.221 0.000) 0.710 2.418 ( -1.071 0.406 0.000) 1.146 2.422 ( 1.210 -0.265 0.000) 1.239 2.425 ( 2.264 -0.554 0.000) 2.331 2.428 ( -0.525 -0.242 0.000) 0.578 2.436 ( -1.926 0.974 0.000) 2.159 2.447 ( -1.160 0.103 0.000) 1.165 2.466 ( -1.156 -0.477 0.000) 1.251 2.471 ( -0.950 0.197 0.000) 0.970 2.552 ( 1.312 0.045 0.000) 1.313 2.563 ( 1.240 0.803 0.000) 1.478 2.573 ( 1.658 -0.118 0.000) 1.663 2.579 ( -0.827 0.374 0.000) 0.908 2.613 ( 1.311 -0.155 0.000) 1.320 2.624 ( 0.603 -0.572 0.000) 0.831 2.627 ( 4.961 -0.160 0.000) 4.964 2.644 ( -2.024 0.964 0.000) 2.241 2.666 ( -1.521 -0.403 0.000) 1.573 2.674 ( -0.163 -0.565 0.000) 0.588 2.748 ( 0.190 0.022 0.000) 0.191 2.753 ( 0.605 0.231 0.000) 0.648 2.825 ( -0.360 -0.129 0.000) 0.382 2.830 ( -0.238 0.094 0.000) 0.256 2.904 ( -5.372 -0.044 0.000) 5.373 2.973 ( 2.939 0.106 0.000) 2.940 3.000 ( -1.361 -0.168 0.000) 1.372 3.009 ( -0.297 -0.537 0.000) 0.614 3.014 ( 0.287 0.106 0.000) 0.306 3.035 ( -1.026 0.578 0.000) 1.178 3.044 ( -2.291 -0.692 0.000) 2.393 3.085 ( 0.464 -0.222 0.000) 0.514 3.236 ( -1.151 0.289 0.000) 1.187 3.264 ( 2.642 0.248 0.000) 2.654 3.312 ( -0.485 -0.742 0.000) 0.887 3.348 ( 0.561 0.206 0.000) 0.598 3.360 ( 0.035 0.111 0.000) 0.117 3.363 ( 1.377 -0.133 0.000) 1.383 3.444 ( -2.476 0.104 0.000) 2.478 3.482 ( 2.710 0.178 0.000) 2.716 3.511 ( -1.237 0.659 0.000) 1.402 3.517 ( 2.859 -0.103 0.000) 2.860 3.573 ( -3.331 0.122 0.000) 3.333 3.596 ( 1.651 -0.191 0.000) 1.662 3.717 ( -2.436 -0.033 0.000) 2.436 3.751 ( 1.818 0.185 0.000) 1.827 3.764 ( 0.021 -0.077 0.000) 0.080 3.767 ( 0.344 -0.028 0.000) 0.345 3.908 ( -0.265 -0.445 0.000) 0.518 3.926 ( -0.272 0.221 0.000) 0.350 4.241 ( -1.182 0.120 0.000) 1.188 4.247 ( 0.703 -0.107 0.000) 0.711 4.415 ( -0.336 -0.729 0.000) 0.803 4.464 ( 0.114 0.713 0.000) 0.722 4.496 ( -2.593 -0.356 0.000) 2.617 4.530 ( -0.452 -0.009 0.000) 0.452 4.565 ( 0.800 -0.157 0.000) 0.816 4.592 ( 1.278 0.656 0.000) 1.437 4.622 ( -0.353 0.450 0.000) 0.572 4.622 ( 0.248 -0.107 0.000) 0.270 4.630 ( -0.888 -0.264 0.000) 0.926 4.640 ( 0.920 -0.245 0.000) 0.952 4.677 ( -0.461 0.036 0.000) 0.463 4.679 ( 0.219 -0.046 0.000) 0.223 4.681 ( -0.822 -0.051 0.000) 0.824 4.691 ( 0.627 -0.062 0.000) 0.630 4.727 ( 0.184 -0.058 0.000) 0.193 4.729 ( -0.093 0.082 0.000) 0.124 5.379 ( -1.048 0.205 0.000) 1.068 5.388 ( 1.035 -0.023 0.000) 1.036 5.410 ( -0.329 -0.142 0.000) 0.358 5.424 ( -0.501 0.216 0.000) 0.545 5.552 ( 1.811 0.244 0.000) 1.828 5.574 ( -0.022 1.179 0.000) 1.179 5.594 ( -0.560 -0.869 0.000) 1.033 5.620 ( 1.551 -0.329 0.000) 1.585 5.669 ( -0.351 -0.315 0.000) 0.471 5.676 ( -1.043 -0.018 0.000) 1.043 5.691 ( 0.363 0.375 0.000) 0.522 5.716 ( 2.808 0.303 0.000) 2.824 5.821 ( -0.970 -0.390 0.000) 1.046 5.843 ( 0.901 -0.202 0.000) 0.924 5.932 ( 0.130 0.168 0.000) 0.212 5.939 ( -0.325 0.354 0.000) 0.481 6.049 ( -1.872 -0.559 0.000) 1.954 6.069 ( -1.205 -1.718 0.000) 2.098 6.108 ( -1.196 1.123 0.000) 1.640 6.138 ( 1.071 0.329 0.000) 1.121 ======================= Grid point 8 (6/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -4.688 6.486 0.000) 8.003 0.438 ( -4.944 5.805 0.000) 7.625 0.463 ( -7.046 1.330 0.000) 7.170 0.579 ( -10.812 3.484 0.000) 11.359 0.596 ( 6.834 -3.046 0.000) 7.482 0.760 ( -1.080 1.014 0.000) 1.481 0.806 ( -6.656 -3.622 0.000) 7.577 0.834 ( 1.501 -0.950 0.000) 1.776 0.877 ( 4.038 -2.598 0.000) 4.801 0.983 ( -2.305 -1.534 0.000) 2.769 1.088 ( 7.978 2.436 0.000) 8.342 1.208 ( 9.131 0.611 0.000) 9.151 1.624 ( -1.508 0.201 0.000) 1.521 1.662 ( -0.332 -0.362 0.000) 0.491 1.692 ( -0.017 1.300 0.000) 1.300 1.730 ( 1.753 0.244 0.000) 1.770 1.755 ( -1.338 0.745 0.000) 1.532 1.789 ( -1.029 -0.043 0.000) 1.030 1.817 ( 0.052 0.518 0.000) 0.521 1.854 ( 1.883 -0.097 0.000) 1.885 1.900 ( -1.596 -0.172 0.000) 1.605 2.001 ( -1.605 0.060 0.000) 1.606 2.008 ( 2.889 -0.997 0.000) 3.056 2.095 ( 2.014 -0.217 0.000) 2.026 2.191 ( -2.346 -0.872 0.000) 2.503 2.205 ( -1.942 -0.658 0.000) 2.050 2.239 ( -0.611 0.094 0.000) 0.618 2.254 ( 0.298 0.410 0.000) 0.507 2.304 ( -0.876 -0.385 0.000) 0.957 2.327 ( -0.308 0.017 0.000) 0.309 2.340 ( 0.332 0.012 0.000) 0.332 2.342 ( -1.049 0.881 0.000) 1.370 2.351 ( -0.580 -0.333 0.000) 0.669 2.375 ( -1.898 0.971 0.000) 2.132 2.402 ( -0.138 0.099 0.000) 0.170 2.412 ( 0.482 0.868 0.000) 0.993 2.415 ( -1.334 -0.033 0.000) 1.334 2.430 ( -1.037 -0.331 0.000) 1.089 2.441 ( 1.021 -0.686 0.000) 1.231 2.464 ( 1.447 0.092 0.000) 1.450 2.470 ( -0.417 -1.084 0.000) 1.161 2.487 ( 2.947 -0.882 0.000) 3.076 2.549 ( 0.316 1.042 0.000) 1.089 2.553 ( -0.151 1.979 0.000) 1.985 2.580 ( -0.168 -0.543 0.000) 0.568 2.600 ( 1.210 -0.676 0.000) 1.386 2.601 ( -2.133 0.733 0.000) 2.255 2.623 ( -2.082 -0.611 0.000) 2.170 2.646 ( 3.123 -0.036 0.000) 3.123 2.670 ( 0.427 -0.928 0.000) 1.021 2.682 ( 0.602 -0.396 0.000) 0.720 2.692 ( 3.268 0.435 0.000) 3.296 2.742 ( -1.201 -0.072 0.000) 1.204 2.767 ( 2.916 0.920 0.000) 3.058 2.827 ( 0.016 -0.649 0.000) 0.649 2.829 ( 0.050 0.019 0.000) 0.053 2.842 ( -3.400 0.038 0.000) 3.400 2.982 ( -2.130 -0.565 0.000) 2.204 2.982 ( -1.238 -0.155 0.000) 1.247 3.013 ( -0.306 0.185 0.000) 0.358 3.015 ( 0.100 -1.125 0.000) 1.129 3.020 ( -0.328 0.259 0.000) 0.417 3.042 ( -0.851 -1.747 0.000) 1.944 3.097 ( 0.688 -0.428 0.000) 0.810 3.223 ( 0.167 0.689 0.000) 0.709 3.286 ( 1.440 0.412 0.000) 1.498 3.321 ( 0.032 -0.953 0.000) 0.953 3.355 ( 0.834 0.247 0.000) 0.870 3.377 ( 2.703 0.201 0.000) 2.710 3.383 ( 1.140 -0.110 0.000) 1.146 3.412 ( -1.703 0.272 0.000) 1.725 3.480 ( -1.252 1.448 0.000) 1.914 3.506 ( 1.289 0.342 0.000) 1.333 3.513 ( -4.462 0.265 0.000) 4.469 3.559 ( 2.658 -0.147 0.000) 2.662 3.611 ( 0.367 -0.199 0.000) 0.418 3.682 ( -2.626 0.001 0.000) 2.626 3.764 ( 0.467 -0.002 0.000) 0.467 3.768 ( 0.586 0.155 0.000) 0.606 3.772 ( 0.316 0.032 0.000) 0.318 3.917 ( 0.109 -0.939 0.000) 0.945 3.923 ( 0.094 0.174 0.000) 0.197 4.226 ( -0.730 0.023 0.000) 0.731 4.257 ( 0.423 -0.296 0.000) 0.516 4.423 ( -0.466 -1.123 0.000) 1.216 4.453 ( 0.112 1.097 0.000) 1.103 4.474 ( -1.630 -0.589 0.000) 1.733 4.527 ( -0.425 -0.311 0.000) 0.527 4.574 ( 0.323 -0.243 0.000) 0.404 4.599 ( 1.269 0.820 0.000) 1.511 4.609 ( -0.348 0.525 0.000) 0.630 4.625 ( -0.490 -0.225 0.000) 0.539 4.632 ( 0.498 -0.371 0.000) 0.621 4.654 ( 0.719 -0.284 0.000) 0.773 4.670 ( -0.476 -0.003 0.000) 0.476 4.672 ( -0.539 -0.152 0.000) 0.560 4.684 ( 0.189 -0.105 0.000) 0.217 4.701 ( 0.580 -0.188 0.000) 0.609 4.726 ( -0.083 0.176 0.000) 0.195 4.729 ( 0.059 -0.049 0.000) 0.077 5.364 ( -0.678 0.220 0.000) 0.713 5.398 ( 0.243 0.096 0.000) 0.261 5.410 ( -0.088 -0.557 0.000) 0.564 5.416 ( -0.261 0.191 0.000) 0.324 5.555 ( 0.069 1.615 0.000) 1.616 5.567 ( 0.802 0.217 0.000) 0.831 5.591 ( -0.710 -0.297 0.000) 0.770 5.629 ( 0.333 0.860 0.000) 0.922 5.657 ( -1.074 0.823 0.000) 1.353 5.674 ( 0.027 -0.749 0.000) 0.749 5.697 ( 0.854 0.265 0.000) 0.894 5.743 ( 2.014 0.488 0.000) 2.072 5.814 ( -0.750 -0.325 0.000) 0.817 5.856 ( 0.589 0.043 0.000) 0.591 5.929 ( -0.400 0.357 0.000) 0.536 5.931 ( 0.042 -0.084 0.000) 0.094 6.042 ( -1.421 -2.604 0.000) 2.967 6.076 ( -0.919 1.435 0.000) 1.704 6.094 ( 0.195 -2.110 0.000) 2.119 6.149 ( 1.169 0.199 0.000) 1.186 ======================= Grid point 9 (7/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 0.000 7.786 0.000) 7.786 0.282 ( 0.000 9.439 0.000) 9.439 0.343 ( 0.000 11.067 0.000) 11.067 0.443 ( 0.000 0.328 0.000) 0.328 0.728 ( -0.000 -3.710 0.000) 3.710 0.739 ( 0.000 0.901 0.000) 0.901 0.792 ( -0.000 -4.856 0.000) 4.856 0.854 ( -0.000 -0.311 0.000) 0.311 0.961 ( -0.000 -2.842 0.000) 2.842 0.985 ( -0.000 -1.848 0.000) 1.848 1.090 ( 0.000 3.921 0.000) 3.921 1.268 ( 0.000 0.498 0.000) 0.498 1.609 ( 0.000 0.365 0.000) 0.365 1.663 ( -0.000 -0.359 0.000) 0.359 1.675 ( 0.000 1.035 0.000) 1.035 1.733 ( 0.000 0.979 0.000) 0.979 1.735 ( 0.000 0.513 0.000) 0.513 1.782 ( -0.000 -0.107 0.000) 0.107 1.808 ( 0.000 0.641 0.000) 0.641 1.870 ( 0.000 0.025 0.000) 0.025 1.889 ( -0.000 -0.181 0.000) 0.181 1.990 ( 0.000 0.028 0.000) 0.028 2.047 ( -0.000 -1.210 0.000) 1.210 2.111 ( -0.000 -0.022 0.000) 0.022 2.180 ( -0.000 -0.509 0.000) 0.509 2.201 ( -0.000 -0.903 0.000) 0.903 2.235 ( -0.000 -0.099 0.000) 0.099 2.251 ( 0.000 0.375 0.000) 0.375 2.305 ( -0.000 -0.375 0.000) 0.375 2.311 ( 0.000 1.461 0.000) 1.461 2.335 ( -0.000 -0.965 0.000) 0.965 2.346 ( -0.000 -0.155 0.000) 0.155 2.347 ( -0.000 -0.205 0.000) 0.205 2.348 ( 0.000 1.060 0.000) 1.060 2.401 ( -0.000 -0.066 0.000) 0.066 2.406 ( 0.000 0.906 0.000) 0.906 2.408 ( -0.000 -0.105 0.000) 0.105 2.427 ( -0.000 -0.430 0.000) 0.430 2.459 ( -0.000 -0.612 0.000) 0.612 2.474 ( -0.000 -0.095 0.000) 0.095 2.480 ( -0.000 -0.901 0.000) 0.901 2.515 ( 0.000 2.109 0.000) 2.109 2.535 ( -0.000 -0.966 0.000) 0.966 2.539 ( 0.000 1.238 0.000) 1.238 2.562 ( 0.000 0.730 0.000) 0.730 2.601 ( -0.000 -1.304 0.000) 1.304 2.608 ( -0.000 -0.477 0.000) 0.477 2.621 ( -0.000 -0.959 0.000) 0.959 2.668 ( 0.000 0.826 0.000) 0.826 2.685 ( -0.000 -0.869 0.000) 0.869 2.693 ( -0.000 -0.522 0.000) 0.522 2.701 ( 0.000 0.892 0.000) 0.892 2.731 ( -0.000 -0.380 0.000) 0.380 2.782 ( 0.000 1.429 0.000) 1.429 2.819 ( 0.000 0.026 0.000) 0.026 2.829 ( 0.000 0.018 0.000) 0.018 2.839 ( -0.000 -0.856 0.000) 0.856 2.958 ( -0.000 -0.314 0.000) 0.314 2.983 ( -0.000 -0.548 0.000) 0.548 3.006 ( 0.000 0.180 0.000) 0.180 3.014 ( 0.000 0.343 0.000) 0.343 3.043 ( -0.000 -2.049 0.000) 2.049 3.060 ( -0.000 -1.715 0.000) 1.715 3.111 ( -0.000 -0.705 0.000) 0.705 3.214 ( 0.000 0.955 0.000) 0.955 3.290 ( 0.000 0.610 0.000) 0.610 3.335 ( -0.000 -0.889 0.000) 0.889 3.360 ( 0.000 0.114 0.000) 0.114 3.391 ( -0.000 -0.008 0.000) 0.008 3.397 ( 0.000 0.260 0.000) 0.260 3.406 ( 0.000 0.519 0.000) 0.519 3.446 ( 0.000 1.679 0.000) 1.679 3.464 ( 0.000 0.076 0.000) 0.076 3.509 ( 0.000 0.382 0.000) 0.382 3.585 ( -0.000 -0.140 0.000) 0.140 3.615 ( -0.000 -0.167 0.000) 0.167 3.659 ( 0.000 0.030 0.000) 0.030 3.768 ( -0.000 -0.142 0.000) 0.142 3.770 ( 0.000 0.140 0.000) 0.140 3.773 ( 0.000 0.162 0.000) 0.162 3.922 ( 0.000 0.102 0.000) 0.102 3.932 ( -0.000 -0.914 0.000) 0.914 4.222 ( -0.000 -0.074 0.000) 0.074 4.265 ( -0.000 -0.366 0.000) 0.366 4.434 ( -0.000 -1.137 0.000) 1.137 4.439 ( 0.000 1.119 0.000) 1.119 4.469 ( -0.000 -0.322 0.000) 0.322 4.528 ( -0.000 -0.375 0.000) 0.375 4.583 ( -0.000 -0.760 0.000) 0.760 4.598 ( 0.000 0.825 0.000) 0.825 4.603 ( 0.000 0.051 0.000) 0.051 4.622 ( 0.000 0.103 0.000) 0.103 4.637 ( 0.000 0.205 0.000) 0.205 4.666 ( -0.000 -0.043 0.000) 0.043 4.667 ( -0.000 -0.500 0.000) 0.500 4.670 ( -0.000 -0.134 0.000) 0.134 4.686 ( -0.000 -0.043 0.000) 0.043 4.708 ( -0.000 -0.110 0.000) 0.110 4.723 ( 0.000 0.200 0.000) 0.200 4.730 ( -0.000 -0.031 0.000) 0.031 5.357 ( 0.000 0.078 0.000) 0.078 5.395 ( 0.000 0.171 0.000) 0.171 5.411 ( 0.000 0.213 0.000) 0.213 5.420 ( -0.000 -0.770 0.000) 0.770 5.532 ( 0.000 1.752 0.000) 1.752 5.567 ( 0.000 0.483 0.000) 0.483 5.588 ( -0.000 -0.033 0.000) 0.033 5.616 ( 0.000 1.060 0.000) 1.060 5.639 ( 0.000 0.275 0.000) 0.275 5.687 ( -0.000 -0.999 0.000) 0.999 5.700 ( 0.000 0.173 0.000) 0.173 5.752 ( 0.000 0.384 0.000) 0.384 5.810 ( 0.000 0.002 0.000) 0.002 5.853 ( 0.000 0.850 0.000) 0.850 5.921 ( 0.000 0.264 0.000) 0.264 5.937 ( -0.000 -0.659 0.000) 0.659 6.048 ( 0.000 1.520 0.000) 1.520 6.074 ( -0.000 -2.806 0.000) 2.806 6.124 ( -0.000 -1.931 0.000) 1.931 6.158 ( -0.000 -0.049 0.000) 0.049 ======================= Grid point 12 (8/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -10.604 0.000 0.000) 10.604 0.490 ( 5.355 -0.000 0.000) 5.355 0.561 ( 3.574 -0.000 0.000) 3.574 0.587 ( -1.557 0.000 0.000) 1.557 0.615 ( -8.364 0.000 0.000) 8.364 0.750 ( -7.903 0.000 0.000) 7.903 0.781 ( -1.217 0.000 0.000) 1.217 0.811 ( 1.358 -0.000 0.000) 1.358 0.831 ( 2.940 -0.000 0.000) 2.940 0.957 ( -4.998 0.000 0.000) 4.998 1.125 ( 10.125 -0.000 0.000) 10.125 1.219 ( 9.112 -0.000 0.000) 9.112 1.627 ( -1.477 0.000 0.000) 1.477 1.657 ( -0.311 0.000 0.000) 0.311 1.713 ( -0.350 0.000 0.000) 0.350 1.733 ( 2.256 -0.000 0.000) 2.256 1.767 ( -0.854 0.000 0.000) 0.854 1.788 ( -1.083 0.000 0.000) 1.083 1.825 ( 0.576 -0.000 0.000) 0.576 1.852 ( 1.944 -0.000 0.000) 1.944 1.896 ( -1.743 0.000 0.000) 1.743 1.991 ( 2.360 -0.000 0.000) 2.360 2.001 ( -1.932 0.000 0.000) 1.932 2.091 ( 2.291 -0.000 0.000) 2.291 2.177 ( -1.921 0.000 0.000) 1.921 2.195 ( -2.374 0.000 0.000) 2.374 2.241 ( -0.988 0.000 0.000) 0.988 2.260 ( 0.258 -0.000 0.000) 0.258 2.298 ( -0.900 0.000 0.000) 0.900 2.321 ( -0.939 0.000 0.000) 0.939 2.340 ( 0.156 -0.000 0.000) 0.156 2.348 ( 0.285 -0.000 0.000) 0.285 2.365 ( 0.442 -0.000 0.000) 0.442 2.394 ( -0.470 0.000 0.000) 0.470 2.407 ( -1.156 0.000 0.000) 1.156 2.414 ( -1.770 0.000 0.000) 1.770 2.423 ( -0.693 0.000 0.000) 0.693 2.427 ( 0.403 -0.000 0.000) 0.403 2.436 ( -0.768 0.000 0.000) 0.768 2.439 ( -0.313 0.000 0.000) 0.313 2.469 ( 0.445 -0.000 0.000) 0.445 2.470 ( 3.378 -0.000 0.000) 3.378 2.563 ( 0.196 -0.000 0.000) 0.196 2.573 ( 0.181 -0.000 0.000) 0.181 2.587 ( 1.041 -0.000 0.000) 1.041 2.602 ( 1.761 -0.000 0.000) 1.761 2.616 ( -2.139 0.000 0.000) 2.139 2.619 ( -2.569 0.000 0.000) 2.569 2.623 ( 0.104 -0.000 0.000) 0.104 2.659 ( 2.394 -0.000 0.000) 2.394 2.666 ( -0.135 0.000 0.000) 0.135 2.703 ( 4.029 -0.000 0.000) 4.029 2.741 ( -1.411 0.000 0.000) 1.411 2.781 ( 3.757 -0.000 0.000) 3.757 2.817 ( -0.439 0.000 0.000) 0.439 2.830 ( 0.082 -0.000 0.000) 0.082 2.843 ( -3.337 0.000 0.000) 3.337 2.968 ( -1.877 0.000 0.000) 1.877 2.979 ( -1.649 0.000 0.000) 1.649 3.010 ( -1.317 0.000 0.000) 1.317 3.010 ( -0.604 0.000 0.000) 0.604 3.018 ( 0.140 -0.000 0.000) 0.140 3.024 ( -0.863 0.000 0.000) 0.863 3.089 ( 0.396 -0.000 0.000) 0.396 3.234 ( 0.260 -0.000 0.000) 0.260 3.292 ( 1.291 -0.000 0.000) 1.291 3.305 ( 0.053 -0.000 0.000) 0.053 3.357 ( 0.568 -0.000 0.000) 0.568 3.380 ( 2.893 -0.000 0.000) 2.893 3.382 ( 1.311 -0.000 0.000) 1.311 3.417 ( -1.570 0.000 0.000) 1.570 3.503 ( -0.728 0.000 0.000) 0.728 3.511 ( 1.409 -0.000 0.000) 1.409 3.518 ( -4.804 0.000 0.000) 4.804 3.557 ( 2.888 -0.000 0.000) 2.888 3.608 ( 0.433 -0.000 0.000) 0.433 3.683 ( -2.483 0.000 0.000) 2.483 3.764 ( 0.125 -0.000 0.000) 0.125 3.772 ( 0.534 -0.000 0.000) 0.534 3.772 ( 0.806 -0.000 0.000) 0.806 3.901 ( -0.191 0.000 0.000) 0.191 3.926 ( -0.058 0.000 0.000) 0.058 4.227 ( -0.838 0.000 0.000) 0.838 4.253 ( 0.357 -0.000 0.000) 0.357 4.407 ( -0.152 0.000 0.000) 0.152 4.464 ( -1.596 0.000 0.000) 1.596 4.470 ( -0.001 0.000 0.000) 0.001 4.522 ( -0.449 0.000 0.000) 0.449 4.575 ( 0.618 -0.000 0.000) 0.618 4.610 ( 0.689 -0.000 0.000) 0.689 4.618 ( -0.587 0.000 0.000) 0.587 4.619 ( -0.192 0.000 0.000) 0.192 4.624 ( -0.004 0.000 0.000) 0.004 4.652 ( 0.938 -0.000 0.000) 0.938 4.669 ( -0.663 0.000 0.000) 0.663 4.671 ( -0.527 0.000 0.000) 0.527 4.682 ( 0.191 -0.000 0.000) 0.191 4.697 ( 0.395 -0.000 0.000) 0.395 4.728 ( 0.103 -0.000 0.000) 0.103 4.729 ( -0.058 0.000 0.000) 0.058 5.369 ( -0.689 0.000 0.000) 0.689 5.399 ( 0.637 -0.000 0.000) 0.637 5.403 ( -0.417 0.000 0.000) 0.417 5.418 ( -0.422 0.000 0.000) 0.422 5.575 ( -0.915 0.000 0.000) 0.915 5.581 ( 1.560 -0.000 0.000) 1.560 5.582 ( -0.050 0.000 0.000) 0.050 5.640 ( 1.316 -0.000 0.000) 1.316 5.663 ( -0.096 0.000 0.000) 0.096 5.675 ( 0.303 -0.000 0.000) 0.303 5.702 ( 0.784 -0.000 0.000) 0.784 5.751 ( 1.923 -0.000 0.000) 1.923 5.805 ( -0.827 0.000 0.000) 0.827 5.850 ( 0.368 -0.000 0.000) 0.368 5.935 ( 0.076 -0.000 0.000) 0.076 5.935 ( -0.533 0.000 0.000) 0.533 6.001 ( -2.834 0.000 0.000) 2.834 6.058 ( 0.322 -0.000 0.000) 0.322 6.098 ( -1.119 0.000 0.000) 1.119 6.152 ( 0.762 -0.000 0.000) 0.762 ======================= Grid point 13 (9/27) ======================= 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.000 0.171 0.000) 0.171 0.480 ( 0.000 4.260 0.000) 4.260 0.524 ( 0.000 3.882 0.000) 3.882 0.561 ( 0.000 4.343 0.000) 4.343 0.641 ( -0.000 -1.845 0.000) 1.845 0.678 ( -0.000 -2.693 0.000) 2.693 0.767 ( 0.000 0.871 0.000) 0.871 0.829 ( -0.000 -1.112 0.000) 1.112 0.883 ( -0.000 -2.142 0.000) 2.142 0.923 ( -0.000 -2.039 0.000) 2.039 1.180 ( 0.000 2.058 0.000) 2.058 1.282 ( 0.000 0.385 0.000) 0.385 1.616 ( 0.000 0.104 0.000) 0.104 1.654 ( -0.000 -0.198 0.000) 0.198 1.704 ( 0.000 0.702 0.000) 0.702 1.747 ( 0.000 0.267 0.000) 0.267 1.759 ( 0.000 0.649 0.000) 0.649 1.780 ( -0.000 -0.045 0.000) 0.045 1.826 ( 0.000 0.488 0.000) 0.488 1.870 ( -0.000 -0.042 0.000) 0.042 1.882 ( -0.000 -0.214 0.000) 0.214 1.989 ( -0.000 -0.123 0.000) 0.123 2.015 ( -0.000 -0.867 0.000) 0.867 2.110 ( -0.000 -0.024 0.000) 0.024 2.165 ( -0.000 -0.373 0.000) 0.373 2.178 ( -0.000 -0.580 0.000) 0.580 2.233 ( -0.000 -0.020 0.000) 0.020 2.260 ( 0.000 0.190 0.000) 0.190 2.296 ( -0.000 -0.200 0.000) 0.200 2.315 ( -0.000 -0.414 0.000) 0.414 2.341 ( -0.000 -0.153 0.000) 0.153 2.350 ( 0.000 0.316 0.000) 0.316 2.358 ( 0.000 1.456 0.000) 1.456 2.377 ( 0.000 1.184 0.000) 1.184 2.399 ( -0.000 -0.040 0.000) 0.040 2.403 ( -0.000 -0.230 0.000) 0.230 2.417 ( -0.000 -0.223 0.000) 0.223 2.427 ( 0.000 0.580 0.000) 0.580 2.443 ( -0.000 -0.501 0.000) 0.501 2.444 ( -0.000 -1.673 0.000) 1.673 2.473 ( 0.000 0.021 0.000) 0.021 2.507 ( -0.000 -0.749 0.000) 0.749 2.567 ( -0.000 -0.530 0.000) 0.530 2.577 ( 0.000 1.187 0.000) 1.187 2.580 ( 0.000 2.054 0.000) 2.054 2.587 ( 0.000 0.410 0.000) 0.410 2.597 ( 0.000 0.195 0.000) 0.195 2.599 ( -0.000 -0.520 0.000) 0.520 2.648 ( -0.000 -1.874 0.000) 1.874 2.671 ( -0.000 -0.824 0.000) 0.824 2.687 ( 0.000 0.417 0.000) 0.417 2.722 ( -0.000 -0.222 0.000) 0.222 2.722 ( 0.000 0.480 0.000) 0.480 2.818 ( -0.000 -0.536 0.000) 0.536 2.819 ( 0.000 0.896 0.000) 0.896 2.820 ( 0.000 0.039 0.000) 0.039 2.830 ( 0.000 0.059 0.000) 0.059 2.949 ( -0.000 -0.006 0.000) 0.006 2.965 ( -0.000 -0.841 0.000) 0.841 3.003 ( -0.000 -0.634 0.000) 0.634 3.014 ( 0.000 0.344 0.000) 0.344 3.016 ( -0.000 -1.079 0.000) 1.079 3.020 ( 0.000 0.009 0.000) 0.009 3.095 ( -0.000 -0.380 0.000) 0.380 3.234 ( 0.000 0.403 0.000) 0.403 3.300 ( 0.000 0.147 0.000) 0.147 3.310 ( -0.000 -0.677 0.000) 0.677 3.361 ( 0.000 0.003 0.000) 0.003 3.391 ( 0.000 0.037 0.000) 0.037 3.405 ( 0.000 0.179 0.000) 0.179 3.418 ( 0.000 0.264 0.000) 0.264 3.466 ( 0.000 0.025 0.000) 0.025 3.490 ( 0.000 1.113 0.000) 1.113 3.519 ( 0.000 0.247 0.000) 0.247 3.581 ( -0.000 -0.084 0.000) 0.084 3.611 ( -0.000 -0.123 0.000) 0.123 3.661 ( 0.000 0.091 0.000) 0.091 3.765 ( -0.000 -0.033 0.000) 0.033 3.774 ( -0.000 -0.009 0.000) 0.009 3.777 ( 0.000 0.235 0.000) 0.235 3.905 ( -0.000 -0.748 0.000) 0.748 3.925 ( 0.000 0.070 0.000) 0.070 4.221 ( 0.000 0.014 0.000) 0.014 4.257 ( -0.000 -0.179 0.000) 0.179 4.410 ( -0.000 -0.489 0.000) 0.489 4.456 ( -0.000 -0.394 0.000) 0.394 4.466 ( 0.000 0.607 0.000) 0.607 4.520 ( -0.000 -0.179 0.000) 0.179 4.576 ( 0.000 0.219 0.000) 0.219 4.610 ( 0.000 0.322 0.000) 0.322 4.618 ( -0.000 -0.290 0.000) 0.290 4.620 ( 0.000 0.594 0.000) 0.594 4.625 ( -0.000 -0.907 0.000) 0.907 4.660 ( 0.000 0.103 0.000) 0.103 4.665 ( -0.000 -0.030 0.000) 0.030 4.666 ( -0.000 -0.148 0.000) 0.148 4.684 ( -0.000 -0.089 0.000) 0.089 4.701 ( -0.000 -0.252 0.000) 0.252 4.728 ( 0.000 0.107 0.000) 0.107 4.729 ( -0.000 -0.017 0.000) 0.017 5.362 ( 0.000 0.191 0.000) 0.191 5.399 ( 0.000 0.102 0.000) 0.102 5.405 ( -0.000 -0.240 0.000) 0.240 5.415 ( 0.000 0.029 0.000) 0.029 5.569 ( -0.000 -0.129 0.000) 0.129 5.575 ( 0.000 0.972 0.000) 0.972 5.591 ( 0.000 0.190 0.000) 0.190 5.644 ( 0.000 0.728 0.000) 0.728 5.666 ( -0.000 -0.415 0.000) 0.415 5.667 ( 0.000 1.309 0.000) 1.309 5.707 ( 0.000 0.242 0.000) 0.242 5.762 ( 0.000 0.270 0.000) 0.270 5.803 ( -0.000 -0.468 0.000) 0.468 5.856 ( -0.000 -0.458 0.000) 0.458 5.929 ( 0.000 0.190 0.000) 0.190 5.933 ( 0.000 0.259 0.000) 0.259 5.996 ( -0.000 -2.048 0.000) 2.048 6.071 ( -0.000 -1.447 0.000) 1.447 6.084 ( 0.000 0.814 0.000) 0.814 6.158 ( 0.000 0.011 0.000) 0.011 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 0.000 11.078) 11.078 0.300 ( 0.000 0.000 13.915) 13.915 0.395 ( 0.000 0.000 16.045) 16.045 0.531 ( 0.000 0.000 5.464) 5.464 0.643 ( 0.000 0.000 -4.367) 4.367 0.847 ( 0.000 0.000 -1.442) 1.442 0.887 ( 0.000 0.000 5.939) 5.939 0.903 ( 0.000 0.000 1.999) 1.999 0.960 ( 0.000 0.000 -2.036) 2.036 1.001 ( 0.000 0.000 -0.300) 0.300 1.016 ( 0.000 0.000 -1.500) 1.500 1.184 ( 0.000 0.000 -7.048) 7.048 1.630 ( 0.000 0.000 2.423) 2.423 1.660 ( 0.000 0.000 -0.020) 0.020 1.683 ( 0.000 0.000 1.249) 1.249 1.691 ( 0.000 0.000 -1.798) 1.798 1.716 ( 0.000 0.000 -1.040) 1.040 1.769 ( 0.000 0.000 -2.384) 2.384 1.774 ( 0.000 0.000 -0.565) 0.565 1.836 ( 0.000 0.000 -2.872) 2.872 1.901 ( 0.000 0.000 1.174) 1.174 1.991 ( 0.000 0.000 -1.034) 1.034 2.084 ( 0.000 0.000 1.545) 1.545 2.118 ( 0.000 0.000 0.522) 0.522 2.188 ( 0.000 0.000 0.709) 0.709 2.218 ( 0.000 0.000 0.031) 0.031 2.225 ( 0.000 0.000 -1.775) 1.775 2.231 ( 0.000 0.000 -1.703) 1.703 2.280 ( 0.000 0.000 0.976) 0.976 2.312 ( 0.000 0.000 -0.906) 0.906 2.340 ( 0.000 0.000 1.940) 1.940 2.344 ( 0.000 0.000 0.091) 0.091 2.363 ( 0.000 0.000 0.503) 0.503 2.374 ( 0.000 0.000 -1.095) 1.095 2.381 ( 0.000 0.000 -1.300) 1.300 2.387 ( 0.000 0.000 2.299) 2.299 2.428 ( 0.000 0.000 1.356) 1.356 2.441 ( 0.000 0.000 0.258) 0.258 2.444 ( 0.000 0.000 -2.765) 2.765 2.450 ( 0.000 0.000 -1.029) 1.029 2.481 ( 0.000 0.000 0.898) 0.898 2.519 ( 0.000 0.000 -0.400) 0.400 2.530 ( 0.000 0.000 2.255) 2.255 2.568 ( 0.000 0.000 1.237) 1.237 2.571 ( 0.000 0.000 1.830) 1.830 2.612 ( 0.000 0.000 -0.826) 0.826 2.625 ( 0.000 0.000 -1.226) 1.226 2.639 ( 0.000 0.000 1.807) 1.807 2.646 ( 0.000 0.000 -0.516) 0.516 2.651 ( 0.000 0.000 -2.751) 2.751 2.684 ( 0.000 0.000 -1.450) 1.450 2.698 ( 0.000 0.000 -0.522) 0.522 2.754 ( 0.000 0.000 1.533) 1.533 2.761 ( 0.000 0.000 -1.872) 1.872 2.763 ( 0.000 0.000 0.089) 0.089 2.827 ( 0.000 0.000 -1.953) 1.953 2.894 ( 0.000 0.000 3.070) 3.070 2.986 ( 0.000 0.000 -1.667) 1.667 2.995 ( 0.000 0.000 0.376) 0.376 3.014 ( 0.000 0.000 0.744) 0.744 3.019 ( 0.000 0.000 -0.024) 0.024 3.073 ( 0.000 0.000 -1.348) 1.348 3.084 ( 0.000 0.000 0.467) 0.467 3.116 ( 0.000 0.000 -0.696) 0.696 3.220 ( 0.000 0.000 2.267) 2.267 3.278 ( 0.000 0.000 0.226) 0.226 3.343 ( 0.000 0.000 -0.503) 0.503 3.345 ( 0.000 0.000 -1.001) 1.001 3.353 ( 0.000 0.000 -1.019) 1.019 3.380 ( 0.000 0.000 -1.231) 1.231 3.417 ( 0.000 0.000 0.993) 0.993 3.462 ( 0.000 0.000 3.571) 3.571 3.489 ( 0.000 0.000 -1.386) 1.386 3.508 ( 0.000 0.000 2.960) 2.960 3.572 ( 0.000 0.000 -1.481) 1.481 3.600 ( 0.000 0.000 -1.481) 1.481 3.679 ( 0.000 0.000 1.694) 1.694 3.754 ( 0.000 0.000 -1.384) 1.384 3.763 ( 0.000 0.000 -0.426) 0.426 3.764 ( 0.000 0.000 -0.391) 0.391 3.926 ( 0.000 0.000 0.514) 0.514 3.944 ( 0.000 0.000 -0.167) 0.167 4.226 ( 0.000 0.000 0.307) 0.307 4.259 ( 0.000 0.000 -1.040) 1.040 4.458 ( 0.000 0.000 0.107) 0.107 4.466 ( 0.000 0.000 -0.185) 0.185 4.494 ( 0.000 0.000 0.974) 0.974 4.539 ( 0.000 0.000 -0.722) 0.722 4.543 ( 0.000 0.000 0.728) 0.728 4.578 ( 0.000 0.000 -0.661) 0.661 4.618 ( 0.000 0.000 0.536) 0.536 4.625 ( 0.000 0.000 -0.077) 0.077 4.644 ( 0.000 0.000 0.529) 0.529 4.652 ( 0.000 0.000 -0.422) 0.422 4.670 ( 0.000 0.000 0.293) 0.293 4.683 ( 0.000 0.000 0.705) 0.705 4.684 ( 0.000 0.000 -0.272) 0.272 4.705 ( 0.000 0.000 -0.325) 0.325 4.721 ( 0.000 0.000 0.130) 0.130 4.729 ( 0.000 0.000 -0.168) 0.168 5.387 ( 0.000 0.000 0.013) 0.013 5.398 ( 0.000 0.000 0.421) 0.421 5.403 ( 0.000 0.000 -0.549) 0.549 5.407 ( 0.000 0.000 -0.032) 0.032 5.515 ( 0.000 0.000 1.134) 1.134 5.564 ( 0.000 0.000 -0.007) 0.007 5.567 ( 0.000 0.000 -0.125) 0.125 5.579 ( 0.000 0.000 -1.083) 1.083 5.659 ( 0.000 0.000 1.126) 1.126 5.690 ( 0.000 0.000 -0.472) 0.472 5.699 ( 0.000 0.000 -0.480) 0.480 5.721 ( 0.000 0.000 -1.415) 1.415 5.818 ( 0.000 0.000 0.829) 0.829 5.837 ( 0.000 0.000 0.091) 0.091 5.922 ( 0.000 0.000 0.374) 0.374 5.943 ( 0.000 0.000 -0.573) 0.573 6.047 ( 0.000 0.000 2.125) 2.125 6.122 ( 0.000 0.000 0.610) 0.610 6.137 ( 0.000 0.000 -1.527) 1.527 6.153 ( 0.000 0.000 -0.563) 0.563 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 5.055 -2.943 8.425) 10.257 0.356 ( 6.497 -3.857 9.631) 12.241 0.537 ( 10.273 -1.822 7.158) 12.652 0.607 ( 9.418 -0.497 4.020) 10.253 0.648 ( 2.799 0.412 0.991) 2.997 0.780 ( -5.482 1.568 2.317) 6.154 0.821 ( -5.051 -0.805 -0.914) 5.195 0.917 ( -5.196 0.276 -0.970) 5.293 0.956 ( 3.078 2.599 2.034) 4.513 0.987 ( -0.277 0.752 -0.865) 1.179 1.040 ( 0.360 -1.539 0.828) 1.784 1.139 ( -6.937 -0.373 -5.302) 8.739 1.632 ( 0.712 -0.091 1.466) 1.632 1.662 ( -0.500 -0.698 0.091) 0.863 1.679 ( 0.045 0.197 0.240) 0.314 1.708 ( 1.043 -0.277 -1.657) 1.977 1.711 ( -0.471 -0.352 -0.944) 1.112 1.778 ( 0.796 -0.168 -1.976) 2.137 1.782 ( 0.787 -0.132 -0.777) 1.113 1.825 ( -1.479 0.070 -2.554) 2.952 1.915 ( 1.931 -0.023 1.517) 2.455 2.001 ( 1.447 -0.074 -0.748) 1.631 2.053 ( -3.238 0.453 1.945) 3.804 2.106 ( -1.548 0.131 0.276) 1.578 2.205 ( 1.837 0.459 -0.400) 1.936 2.216 ( 0.401 0.247 -0.418) 0.630 2.224 ( -0.118 -0.113 -1.598) 1.607 2.230 ( -0.573 -0.355 -1.342) 1.501 2.306 ( 2.717 -0.210 1.208) 2.981 2.325 ( 1.511 -0.023 -0.465) 1.581 2.337 ( -0.193 0.016 1.555) 1.567 2.348 ( 0.856 0.273 0.240) 0.930 2.366 ( -0.608 -0.119 -0.560) 0.835 2.370 ( 0.839 -0.213 0.327) 0.925 2.382 ( 0.280 0.293 0.264) 0.483 2.393 ( 0.110 -0.452 0.190) 0.502 2.430 ( -0.403 0.224 -0.355) 0.582 2.431 ( 0.118 0.212 0.066) 0.252 2.441 ( 0.278 0.449 -1.219) 1.328 2.452 ( -0.358 -0.316 -1.082) 1.183 2.475 ( -0.376 0.204 1.289) 1.358 2.525 ( 0.456 -0.515 0.486) 0.842 2.538 ( 0.627 -0.252 0.947) 1.163 2.557 ( -1.281 0.474 2.269) 2.648 2.580 ( 1.012 -0.508 0.953) 1.480 2.610 ( -0.159 0.475 -0.323) 0.596 2.615 ( -0.835 0.314 -0.334) 0.952 2.631 ( -1.830 -0.422 -0.344) 1.910 2.640 ( -0.533 0.278 -0.977) 1.147 2.654 ( -0.080 -0.428 -0.064) 0.441 2.677 ( -0.536 0.199 -1.350) 1.466 2.691 ( -0.643 0.228 -0.537) 0.868 2.747 ( -0.394 0.145 -0.076) 0.427 2.755 ( -1.542 -0.306 0.842) 1.783 2.777 ( 1.698 0.007 -1.380) 2.188 2.824 ( -0.021 0.360 -2.119) 2.150 2.898 ( 0.786 0.075 2.595) 2.713 2.982 ( 0.034 0.047 -1.337) 1.338 2.992 ( -0.818 0.573 -0.154) 1.010 3.003 ( -0.513 0.153 -0.638) 0.832 3.013 ( -0.242 -0.116 0.582) 0.641 3.055 ( -1.349 1.262 -0.880) 2.046 3.081 ( 0.229 0.500 0.191) 0.583 3.103 ( -1.033 0.323 -0.319) 1.129 3.233 ( 1.475 -0.120 2.291) 2.727 3.277 ( -0.296 -0.038 0.272) 0.403 3.337 ( -0.340 -0.004 -0.106) 0.356 3.342 ( 0.136 0.171 -0.160) 0.271 3.370 ( 0.258 0.231 -1.060) 1.115 3.379 ( 0.641 -0.341 -0.986) 1.225 3.419 ( -1.568 -0.166 1.340) 2.069 3.444 ( 0.556 -0.513 1.664) 1.828 3.486 ( -0.767 -0.244 -1.149) 1.403 3.542 ( -1.013 0.183 -0.398) 1.104 3.547 ( 1.639 -0.189 1.131) 2.000 3.613 ( 0.750 0.077 -0.526) 0.919 3.693 ( 1.868 0.036 1.024) 2.131 3.750 ( -0.612 -0.052 -1.127) 1.283 3.763 ( 0.032 -0.021 -0.223) 0.226 3.768 ( -0.005 -0.330 -0.235) 0.405 3.924 ( -0.332 0.038 0.442) 0.554 3.938 ( -0.427 0.390 -0.104) 0.588 4.228 ( 0.369 0.038 0.187) 0.416 4.255 ( -0.380 0.178 -0.912) 1.004 4.446 ( -0.771 -0.064 1.314) 1.525 4.463 ( 0.061 0.662 0.147) 0.681 4.490 ( 1.478 1.243 -0.362) 1.965 4.533 ( -1.435 -0.221 -1.124) 1.835 4.562 ( 1.261 0.071 0.057) 1.265 4.576 ( -0.478 -0.586 -0.200) 0.782 4.625 ( 0.264 -0.049 0.614) 0.670 4.629 ( -0.077 -0.337 0.190) 0.394 4.636 ( 0.144 0.438 0.687) 0.827 4.655 ( -0.239 -0.173 -0.392) 0.491 4.668 ( -0.081 0.022 0.175) 0.194 4.683 ( -0.055 0.089 -0.024) 0.107 4.684 ( 0.110 0.018 0.302) 0.322 4.701 ( -0.370 0.089 -0.244) 0.452 4.722 ( 0.107 -0.096 0.094) 0.172 4.729 ( 0.009 0.009 -0.153) 0.153 5.376 ( 0.066 0.259 0.887) 0.927 5.398 ( -0.285 0.106 -0.173) 0.350 5.410 ( 0.170 -0.117 -0.044) 0.211 5.414 ( 0.673 0.117 -0.838) 1.081 5.522 ( 0.131 -0.530 0.624) 0.829 5.565 ( -0.402 0.410 -0.594) 0.826 5.579 ( 0.877 -1.085 -0.269) 1.421 5.591 ( 0.824 -1.157 -0.400) 1.476 5.666 ( 1.069 0.143 1.132) 1.563 5.682 ( -0.787 -0.200 -0.284) 0.860 5.696 ( -0.146 0.262 -0.135) 0.329 5.725 ( -0.109 -0.262 -0.581) 0.647 5.820 ( 0.483 0.193 0.419) 0.668 5.839 ( -0.225 -0.301 -0.124) 0.395 5.924 ( -0.016 -0.219 0.216) 0.308 5.939 ( -0.280 0.110 -0.395) 0.496 6.050 ( -0.043 -0.444 1.309) 1.383 6.113 ( -0.463 1.312 -0.005) 1.392 6.124 ( -0.719 0.548 -0.786) 1.198 6.147 ( -0.605 0.309 -0.307) 0.746 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 5.721 -3.787 4.694) 8.313 0.515 ( 1.866 -0.250 3.939) 4.366 0.556 ( 4.256 -0.371 0.941) 4.374 0.701 ( -3.107 2.473 5.224) 6.562 0.729 ( 3.846 -0.454 -2.163) 4.436 0.754 ( -2.655 -0.173 -2.086) 3.381 0.803 ( 10.138 -1.347 5.643) 11.680 0.853 ( -1.006 -0.190 -1.984) 2.232 0.950 ( -0.945 1.011 4.079) 4.307 0.965 ( -2.108 0.177 2.021) 2.926 1.023 ( -4.345 -0.124 -0.382) 4.363 1.041 ( -4.964 0.167 -1.804) 5.284 1.655 ( 1.855 -0.292 0.816) 2.047 1.667 ( 0.013 -0.648 -0.308) 0.717 1.673 ( -0.319 0.224 0.119) 0.408 1.694 ( -1.754 0.201 -0.704) 1.900 1.745 ( 2.883 -0.556 -2.518) 3.868 1.786 ( -0.782 0.150 -2.756) 2.869 1.792 ( 0.390 -0.056 -0.842) 0.929 1.798 ( -1.516 0.006 -1.307) 2.002 1.949 ( 2.888 -0.184 2.159) 3.610 1.996 ( -3.345 0.358 2.145) 3.990 2.036 ( 2.524 -0.152 -0.052) 2.530 2.076 ( -2.561 0.265 0.042) 2.575 2.216 ( 0.846 0.421 -1.297) 1.605 2.219 ( 0.038 0.038 -1.146) 1.148 2.226 ( -0.126 -0.359 -1.144) 1.205 2.228 ( -0.164 -0.081 -0.962) 0.979 2.332 ( 0.628 0.140 0.789) 1.018 2.336 ( 0.343 -0.077 1.092) 1.147 2.342 ( 0.844 0.108 0.090) 0.856 2.351 ( -0.392 0.132 0.100) 0.425 2.367 ( 0.805 0.236 0.089) 0.844 2.374 ( -0.665 -0.188 0.032) 0.691 2.399 ( 0.598 -0.417 -0.850) 1.120 2.407 ( 1.960 -0.716 0.054) 2.087 2.415 ( -0.833 0.249 -1.290) 1.556 2.432 ( -0.338 0.711 -0.297) 0.842 2.442 ( 1.407 -0.181 0.087) 1.421 2.461 ( 1.048 -0.331 -0.162) 1.111 2.473 ( 0.116 0.116 1.809) 1.816 2.503 ( -2.969 1.048 1.452) 3.467 2.547 ( 1.221 -0.267 -0.291) 1.283 2.561 ( 0.246 -0.355 1.031) 1.118 2.583 ( -1.231 0.226 0.642) 1.407 2.591 ( -1.337 0.240 1.113) 1.756 2.611 ( -0.004 -0.962 -0.427) 1.053 2.622 ( -0.435 0.005 0.291) 0.524 2.630 ( 0.424 -0.275 0.280) 0.578 2.650 ( -0.736 0.580 0.531) 1.077 2.673 ( 0.252 0.090 -0.533) 0.597 2.679 ( -0.590 0.152 -0.636) 0.881 2.741 ( -0.033 0.232 -0.444) 0.502 2.742 ( -0.833 -0.281 0.248) 0.913 2.799 ( 1.367 -0.058 -2.034) 2.452 2.814 ( -0.661 0.281 -1.891) 2.023 2.915 ( 2.029 0.130 0.631) 2.129 2.951 ( -3.063 0.283 -1.543) 3.441 2.994 ( 0.844 -0.176 -1.120) 1.413 3.003 ( -0.086 0.072 -0.728) 0.737 3.013 ( -0.048 -0.306 -0.066) 0.317 3.024 ( -0.671 0.893 -0.492) 1.221 3.080 ( 0.611 0.336 0.425) 0.817 3.088 ( -0.924 -0.065 0.326) 0.981 3.254 ( 1.517 0.012 1.856) 2.397 3.270 ( -0.769 0.073 0.998) 1.262 3.337 ( 0.548 0.203 0.232) 0.628 3.343 ( -0.139 -0.068 0.649) 0.667 3.360 ( -0.408 0.062 -0.147) 0.439 3.371 ( -1.833 -0.132 1.251) 2.223 3.432 ( 2.950 0.079 -1.385) 3.260 3.467 ( -1.464 -0.296 -1.018) 1.807 3.476 ( 0.765 -0.691 -0.318) 1.079 3.506 ( -2.055 0.415 -1.490) 2.572 3.588 ( 2.378 -0.161 1.516) 2.825 3.611 ( -0.784 0.142 0.531) 0.958 3.719 ( 1.934 0.113 0.103) 1.940 3.739 ( -1.242 -0.098 -0.600) 1.383 3.766 ( 0.282 -0.125 0.170) 0.352 3.770 ( -0.232 -0.109 0.139) 0.292 3.920 ( -0.262 -0.196 0.226) 0.398 3.926 ( -0.342 0.489 0.010) 0.597 4.235 ( 0.631 -0.046 -0.146) 0.650 4.245 ( -0.656 0.193 -0.571) 0.891 4.445 ( -0.390 -0.780 0.898) 1.252 4.453 ( 0.258 1.002 0.487) 1.143 4.498 ( 1.801 0.853 -1.023) 2.240 4.514 ( -1.944 -0.528 -1.365) 2.433 4.574 ( 0.659 -0.021 0.513) 0.836 4.578 ( -0.208 -0.231 0.189) 0.364 4.624 ( 0.255 0.165 0.796) 0.851 4.629 ( -0.456 -0.026 0.386) 0.598 4.639 ( 0.662 0.069 0.385) 0.769 4.649 ( -0.746 -0.021 0.157) 0.762 4.670 ( 0.387 -0.015 -0.280) 0.478 4.677 ( -0.468 0.095 -0.356) 0.596 4.688 ( 0.392 0.012 0.351) 0.526 4.694 ( -0.477 0.076 0.063) 0.487 4.726 ( 0.126 -0.110 0.007) 0.168 4.728 ( -0.060 0.058 -0.091) 0.124 5.380 ( 0.655 0.007 0.482) 0.813 5.390 ( -0.704 0.048 -0.011) 0.706 5.413 ( 0.052 -0.188 -0.112) 0.225 5.416 ( 0.224 0.306 -0.341) 0.510 5.532 ( 0.365 -0.548 -0.419) 0.781 5.547 ( -0.783 0.605 -1.011) 1.415 5.609 ( 1.090 -0.664 0.221) 1.295 5.615 ( 0.284 -0.700 0.061) 0.758 5.675 ( 0.290 -0.165 0.159) 0.370 5.681 ( -0.362 -0.108 -0.055) 0.381 5.699 ( 1.643 0.311 1.316) 2.128 5.719 ( -1.404 -0.258 0.837) 1.655 5.826 ( 0.688 0.021 -0.238) 0.728 5.835 ( -0.587 -0.016 -0.452) 0.741 5.928 ( 0.099 -0.292 -0.003) 0.308 5.934 ( -0.172 0.253 -0.110) 0.325 6.057 ( 0.398 -0.380 -0.463) 0.719 6.079 ( -1.541 0.952 -1.164) 2.153 6.119 ( 0.831 0.354 0.693) 1.139 6.131 ( -0.964 0.244 0.363) 1.059 ======================= Grid point 31 (13/27) ======================= q-point: ( 0.20 0.20 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 7.558 -0.000 8.429) 11.322 0.468 ( 11.800 -0.000 6.221) 13.340 0.594 ( -2.191 0.000 -1.027) 2.419 0.726 ( -0.685 0.000 -5.644) 5.685 0.735 ( 5.335 -0.000 2.779) 6.015 0.748 ( 1.157 -0.000 6.060) 6.170 0.775 ( 8.057 -0.000 4.199) 9.085 0.843 ( -3.053 0.000 -3.318) 4.509 0.965 ( -3.004 0.000 4.356) 5.292 0.986 ( -5.915 0.000 1.737) 6.165 1.016 ( -1.001 0.000 -0.588) 1.160 1.038 ( -4.267 0.000 -2.410) 4.901 1.650 ( 2.302 -0.000 0.341) 2.327 1.655 ( 0.139 -0.000 0.147) 0.202 1.681 ( -0.516 0.000 0.690) 0.862 1.697 ( -0.324 0.000 -1.412) 1.449 1.736 ( 2.661 -0.000 -2.555) 3.690 1.786 ( 0.324 -0.000 -2.062) 2.087 1.791 ( 0.680 -0.000 -0.833) 1.076 1.799 ( -2.337 0.000 -1.800) 2.949 1.946 ( 2.630 -0.000 2.230) 3.449 2.000 ( -3.324 0.000 1.975) 3.866 2.034 ( 2.034 -0.000 0.281) 2.054 2.080 ( -2.569 0.000 0.059) 2.570 2.215 ( -1.000 0.000 -1.055) 1.454 2.220 ( -0.218 0.000 -0.958) 0.982 2.226 ( 0.770 -0.000 -1.207) 1.432 2.226 ( 0.504 -0.000 -1.866) 1.933 2.334 ( -0.064 0.000 1.288) 1.290 2.337 ( 1.361 -0.000 1.523) 2.042 2.343 ( 0.820 -0.000 -0.003) 0.821 2.354 ( -0.738 0.000 -0.362) 0.822 2.362 ( -0.862 0.000 -0.400) 0.950 2.379 ( 0.686 -0.000 0.188) 0.712 2.393 ( 0.648 -0.000 -1.023) 1.211 2.397 ( 2.595 -0.000 0.822) 2.722 2.418 ( -0.400 0.000 -0.656) 0.769 2.436 ( -0.722 0.000 -0.618) 0.950 2.444 ( -0.905 0.000 -0.535) 1.051 2.459 ( 2.223 -0.000 0.176) 2.230 2.475 ( -0.051 0.000 1.541) 1.542 2.519 ( -2.552 0.000 1.171) 2.808 2.545 ( 0.679 -0.000 0.227) 0.716 2.556 ( 1.743 -0.000 0.999) 2.009 2.584 ( -0.419 0.000 -0.665) 0.786 2.598 ( -1.098 0.000 0.948) 1.451 2.599 ( -0.850 0.000 0.997) 1.310 2.615 ( -0.956 0.000 0.123) 0.964 2.627 ( 0.883 -0.000 0.897) 1.258 2.665 ( 0.754 -0.000 0.137) 0.766 2.669 ( -1.060 0.000 -0.957) 1.428 2.680 ( -1.084 0.000 -0.645) 1.261 2.738 ( -0.695 0.000 0.362) 0.784 2.744 ( -0.057 0.000 -0.384) 0.389 2.798 ( 1.262 -0.000 -2.086) 2.438 2.819 ( -0.946 0.000 -2.033) 2.243 2.918 ( 2.027 -0.000 0.661) 2.132 2.959 ( -3.785 0.000 -1.325) 4.010 2.992 ( 0.889 -0.000 -1.658) 1.882 3.001 ( -0.200 0.000 -0.638) 0.668 3.007 ( -0.150 0.000 0.326) 0.359 3.044 ( -1.605 0.000 -1.153) 1.977 3.080 ( -0.196 0.000 0.216) 0.292 3.080 ( -2.090 0.000 0.383) 2.125 3.258 ( 1.878 -0.000 2.036) 2.770 3.274 ( -0.399 0.000 1.335) 1.393 3.331 ( -0.529 0.000 0.861) 1.010 3.350 ( 0.797 -0.000 0.493) 0.937 3.364 ( -0.764 0.000 -0.643) 0.999 3.365 ( -1.767 0.000 1.534) 2.340 3.433 ( 3.240 -0.000 -1.720) 3.668 3.463 ( 2.210 -0.000 0.193) 2.219 3.465 ( -2.299 0.000 -1.213) 2.599 3.513 ( -1.590 0.000 -1.670) 2.306 3.586 ( 2.429 -0.000 1.712) 2.972 3.614 ( -0.736 0.000 0.458) 0.867 3.722 ( 2.038 -0.000 0.073) 2.039 3.738 ( -1.236 0.000 -0.549) 1.352 3.764 ( 0.217 -0.000 -0.025) 0.218 3.767 ( 0.097 -0.000 0.026) 0.100 3.917 ( -0.639 0.000 0.474) 0.796 3.933 ( -0.602 0.000 -0.163) 0.623 4.234 ( 0.495 -0.000 -0.108) 0.506 4.249 ( -0.778 0.000 -0.688) 1.039 4.431 ( -0.903 0.000 1.340) 1.616 4.471 ( 0.277 -0.000 0.182) 0.331 4.504 ( -2.188 0.000 -1.505) 2.655 4.519 ( 1.364 -0.000 -1.841) 2.291 4.559 ( -0.780 0.000 0.945) 1.226 4.583 ( 0.952 -0.000 -0.232) 0.979 4.629 ( 0.245 -0.000 0.492) 0.549 4.630 ( 0.372 -0.000 0.686) 0.780 4.642 ( 0.401 -0.000 0.834) 0.925 4.646 ( -0.833 0.000 0.358) 0.907 4.670 ( 0.305 -0.000 -0.231) 0.382 4.679 ( -0.540 0.000 -0.337) 0.637 4.688 ( 0.313 -0.000 0.342) 0.463 4.695 ( -0.558 0.000 0.046) 0.560 4.724 ( 0.183 -0.000 0.052) 0.191 4.729 ( -0.006 0.000 -0.145) 0.145 5.381 ( 0.460 -0.000 0.497) 0.677 5.392 ( -0.733 0.000 -0.240) 0.771 5.411 ( 0.067 -0.000 -0.001) 0.067 5.422 ( 0.121 -0.000 -0.781) 0.790 5.530 ( 1.249 -0.000 0.281) 1.280 5.565 ( -0.320 0.000 -1.207) 1.248 5.590 ( 1.838 -0.000 0.134) 1.842 5.592 ( 1.088 -0.000 0.105) 1.093 5.669 ( -0.672 0.000 -0.079) 0.677 5.679 ( 0.380 -0.000 -0.158) 0.411 5.705 ( 1.375 -0.000 0.850) 1.616 5.714 ( -1.262 0.000 0.869) 1.533 5.831 ( 0.780 -0.000 0.215) 0.809 5.831 ( -0.467 0.000 0.248) 0.529 5.926 ( 0.317 -0.000 -0.205) 0.377 5.937 ( -0.170 0.000 -0.706) 0.727 6.049 ( 0.232 -0.000 0.765) 0.799 6.093 ( -2.928 0.000 -1.041) 3.108 6.128 ( 0.358 -0.000 0.199) 0.410 6.136 ( -1.242 0.000 -0.022) 1.242 ======================= Grid point 32 (14/27) ======================= q-point: ( 0.40 0.20 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 6.268 -1.174 4.849) 8.011 0.521 ( -2.037 2.917 1.315) 3.793 0.630 ( -4.005 1.132 3.377) 5.360 0.637 ( 2.246 -0.741 5.018) 5.547 0.730 ( -3.302 -0.456 -2.939) 4.444 0.757 ( 0.419 0.427 -3.824) 3.870 0.824 ( -5.027 0.265 5.611) 7.538 0.842 ( -2.034 -0.712 1.263) 2.498 0.943 ( -1.274 0.218 4.571) 4.750 0.972 ( 3.280 0.343 1.516) 3.630 1.007 ( 1.662 -0.799 -0.053) 1.845 1.040 ( 7.058 -0.020 -3.532) 7.893 1.661 ( 0.108 -0.111 0.601) 0.621 1.663 ( -1.394 0.084 1.051) 1.748 1.689 ( 2.957 -0.082 -0.411) 2.987 1.696 ( 0.760 0.789 -0.935) 1.440 1.758 ( -2.731 0.287 -2.400) 3.647 1.777 ( 2.577 -0.329 -3.343) 4.234 1.791 ( -0.185 -0.068 -0.807) 0.831 1.800 ( 0.723 0.049 -1.243) 1.439 1.953 ( -3.295 0.084 2.311) 4.025 1.985 ( 2.967 -0.288 2.477) 3.876 2.040 ( -2.973 0.109 -0.245) 2.985 2.069 ( 2.585 -0.157 0.197) 2.597 2.203 ( -1.240 -0.352 -0.446) 1.364 2.215 ( -0.828 -0.167 -0.654) 1.068 2.230 ( 0.516 0.072 -1.548) 1.633 2.234 ( 0.398 0.132 -1.416) 1.477 2.331 ( -1.267 0.126 -0.116) 1.278 2.337 ( -0.635 -0.080 0.847) 1.062 2.342 ( -0.474 -0.050 0.169) 0.506 2.349 ( 0.067 0.075 0.987) 0.992 2.351 ( -0.124 -0.372 -0.109) 0.407 2.390 ( 0.602 0.400 -0.082) 0.727 2.405 ( 0.849 -0.306 -1.769) 1.986 2.410 ( -0.281 0.243 -0.915) 0.987 2.418 ( -0.133 -0.014 -0.405) 0.426 2.427 ( -0.750 0.275 -0.003) 0.799 2.441 ( -1.589 -0.042 0.068) 1.591 2.470 ( -2.140 -0.177 1.729) 2.757 2.473 ( -0.941 0.269 -0.076) 0.982 2.478 ( 2.000 -0.427 2.441) 3.185 2.560 ( 0.211 0.215 0.032) 0.303 2.563 ( 0.279 0.235 -0.807) 0.885 2.585 ( 1.321 -0.317 0.738) 1.546 2.592 ( 0.899 0.716 1.590) 1.961 2.615 ( 1.873 0.017 0.069) 1.874 2.632 ( 1.826 -0.741 0.913) 2.172 2.638 ( 1.139 0.567 0.226) 1.292 2.643 ( -1.712 0.585 0.191) 1.819 2.666 ( -0.869 -0.266 -0.244) 0.941 2.671 ( -0.267 -0.373 -0.308) 0.553 2.734 ( -0.151 -0.183 -0.709) 0.747 2.749 ( 1.009 0.142 -0.116) 1.026 2.801 ( -1.594 0.084 -2.030) 2.582 2.808 ( 0.232 -0.122 -1.746) 1.766 2.914 ( -2.353 0.084 0.676) 2.450 2.950 ( 2.737 0.110 -1.827) 3.292 2.995 ( -0.579 -0.152 -0.775) 0.979 2.998 ( -0.570 -0.196 -0.603) 0.853 3.008 ( 0.028 -0.229 -0.178) 0.291 3.023 ( -0.852 0.280 -0.752) 1.171 3.057 ( -1.880 -0.666 0.868) 2.175 3.082 ( -0.087 -0.445 -0.243) 0.514 3.261 ( -1.176 0.312 1.643) 2.044 3.275 ( 0.919 0.247 0.869) 1.289 3.322 ( -0.962 -0.477 0.945) 1.431 3.350 ( -0.224 0.197 -0.144) 0.331 3.359 ( 0.434 -0.031 -0.087) 0.444 3.372 ( 1.998 0.012 1.501) 2.499 3.430 ( -2.572 -0.032 -1.414) 2.935 3.476 ( 2.784 0.263 -1.087) 3.000 3.495 ( -0.846 0.499 -0.845) 1.295 3.496 ( 2.511 -0.234 -1.234) 2.807 3.593 ( -2.261 0.134 1.354) 2.639 3.608 ( 0.850 -0.062 0.748) 1.134 3.717 ( -1.837 -0.036 0.172) 1.845 3.743 ( 1.272 0.144 -0.686) 1.453 3.768 ( 0.039 0.022 0.278) 0.282 3.770 ( 0.451 -0.097 0.196) 0.502 3.913 ( -0.243 -0.325 0.384) 0.559 3.926 ( -0.229 0.145 -0.109) 0.293 4.237 ( -0.868 0.060 -0.284) 0.916 4.241 ( 0.448 -0.091 -0.463) 0.651 4.425 ( -0.670 -0.622 0.837) 1.239 4.467 ( -0.496 0.339 -0.373) 0.707 4.482 ( -1.127 -0.163 -0.180) 1.153 4.531 ( 1.313 0.680 -1.227) 1.921 4.557 ( -0.605 -0.792 0.645) 1.187 4.590 ( 0.471 0.191 -0.500) 0.713 4.626 ( -0.087 0.430 0.680) 0.809 4.632 ( -0.570 -0.161 0.372) 0.700 4.636 ( -0.138 0.033 0.716) 0.730 4.649 ( 0.701 0.045 0.563) 0.900 4.671 ( -0.519 0.024 -0.321) 0.611 4.675 ( 0.400 -0.044 -0.324) 0.517 4.687 ( -0.576 -0.001 0.352) 0.675 4.692 ( 0.320 -0.050 0.088) 0.335 4.727 ( 0.152 -0.039 -0.011) 0.158 4.728 ( -0.039 0.062 -0.074) 0.104 5.381 ( -0.726 0.054 0.185) 0.751 5.389 ( 0.623 -0.077 0.033) 0.628 5.410 ( -0.232 -0.063 0.051) 0.246 5.419 ( -0.209 0.152 -0.385) 0.464 5.547 ( 1.709 0.498 -0.358) 1.815 5.557 ( 0.300 0.889 -0.956) 1.339 5.607 ( 0.103 -0.487 0.687) 0.848 5.619 ( 1.299 -0.336 -0.090) 1.344 5.668 ( -0.032 -0.516 0.161) 0.541 5.681 ( 0.156 0.093 -0.438) 0.474 5.695 ( -1.422 -0.104 1.271) 1.910 5.725 ( 1.303 0.134 0.339) 1.353 5.823 ( -0.594 0.005 0.294) 0.663 5.841 ( 0.627 0.079 -0.292) 0.696 5.929 ( 0.191 0.036 -0.177) 0.262 5.935 ( 0.021 0.074 -0.312) 0.321 6.050 ( -1.292 -0.126 0.095) 1.301 6.064 ( -0.355 -0.780 -0.409) 0.949 6.113 ( -1.484 0.341 0.439) 1.585 6.133 ( 0.309 0.029 -0.399) 0.505 ======================= Grid point 33 (15/27) ======================= q-point: (-0.40 0.20 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( -1.263 6.220 1.941) 6.637 0.494 ( -4.559 4.918 5.839) 8.892 0.543 ( 0.537 -0.913 -0.043) 1.060 0.598 ( -6.357 -0.579 6.136) 8.854 0.690 ( -8.030 1.244 6.488) 10.398 0.738 ( 1.374 -0.396 2.599) 2.967 0.826 ( 4.852 -0.595 -0.656) 4.932 0.886 ( 3.407 -2.048 0.939) 4.085 0.903 ( -2.683 -0.664 4.261) 5.079 0.956 ( -2.154 -1.333 -1.795) 3.104 1.078 ( 3.455 1.233 -0.980) 3.797 1.149 ( 7.103 0.199 -5.577) 9.033 1.637 ( -1.265 0.222 1.241) 1.786 1.671 ( 0.370 -0.279 0.972) 1.076 1.690 ( 0.221 1.083 -0.226) 1.128 1.722 ( 1.733 0.394 -0.612) 1.880 1.725 ( -0.619 0.814 -1.996) 2.242 1.780 ( -0.881 0.063 -0.813) 1.200 1.792 ( -0.345 0.401 -2.091) 2.157 1.821 ( 1.704 -0.196 -2.701) 3.199 1.915 ( -2.179 -0.022 1.684) 2.754 2.004 ( -1.678 0.055 -0.745) 1.837 2.033 ( 2.608 -0.790 2.229) 3.521 2.102 ( 1.821 -0.165 0.165) 1.836 2.190 ( -1.576 -0.563 0.263) 1.694 2.205 ( -1.155 -0.461 -0.066) 1.245 2.232 ( 0.014 0.372 -1.635) 1.677 2.236 ( 0.391 0.043 -0.907) 0.988 2.313 ( -1.576 -0.159 0.456) 1.649 2.322 ( -0.767 0.338 -0.793) 1.153 2.341 ( -0.155 -0.147 0.763) 0.792 2.344 ( -0.412 0.348 0.867) 1.021 2.357 ( 0.017 -0.560 0.869) 1.034 2.381 ( -0.823 0.603 -0.022) 1.020 2.390 ( -0.970 0.745 0.063) 1.225 2.408 ( 0.059 0.582 -0.480) 0.756 2.419 ( -0.533 -0.384 -0.190) 0.684 2.424 ( 0.660 -0.307 -1.438) 1.612 2.428 ( -0.374 -0.595 -0.932) 1.167 2.453 ( -0.073 -0.412 -0.550) 0.692 2.467 ( -0.241 -0.280 1.421) 1.468 2.526 ( 2.278 -0.972 2.603) 3.593 2.545 ( -0.021 0.785 -0.811) 1.129 2.567 ( -0.429 1.032 0.928) 1.452 2.596 ( 0.326 0.119 1.198) 1.247 2.602 ( 0.777 -0.366 0.229) 0.889 2.604 ( -1.979 0.546 0.291) 2.073 2.633 ( 0.352 -0.053 0.506) 0.619 2.647 ( 1.456 0.409 -0.186) 1.524 2.665 ( 1.108 -0.371 -0.878) 1.461 2.669 ( 0.711 0.334 -1.078) 1.334 2.678 ( 0.531 -0.642 -0.605) 1.029 2.738 ( 0.146 -0.433 -0.245) 0.519 2.767 ( 2.031 0.362 -0.108) 2.066 2.777 ( -1.601 0.040 -1.504) 2.197 2.811 ( -0.418 -0.385 -1.774) 1.863 2.897 ( -0.528 -0.014 2.451) 2.507 2.979 ( 1.282 -0.039 -1.768) 2.184 2.985 ( -0.550 -0.140 0.271) 0.629 2.995 ( -0.635 -0.443 -0.045) 0.776 3.014 ( 0.175 -0.239 -0.026) 0.298 3.021 ( 0.404 -0.718 -0.045) 0.825 3.048 ( -1.587 -1.443 0.695) 2.255 3.088 ( -0.008 -0.612 -0.744) 0.964 3.241 ( -0.889 0.372 1.414) 1.711 3.281 ( 0.565 0.223 -0.457) 0.760 3.322 ( -0.294 -0.714 0.113) 0.781 3.345 ( -0.146 0.112 -0.473) 0.508 3.368 ( 0.365 0.058 -1.012) 1.077 3.384 ( -0.771 0.003 -0.979) 1.246 3.424 ( 2.453 0.177 1.948) 3.137 3.469 ( -0.840 1.099 0.329) 1.422 3.497 ( 0.995 0.435 -0.857) 1.383 3.538 ( 2.498 -0.145 -1.275) 2.809 3.553 ( -2.673 0.243 1.865) 3.268 3.610 ( -0.682 -0.091 -0.371) 0.782 3.693 ( -1.690 0.003 1.073) 2.001 3.753 ( 0.636 0.167 -1.202) 1.370 3.766 ( -0.017 0.195 0.192) 0.274 3.775 ( 0.180 0.072 0.040) 0.198 3.920 ( 0.149 -0.712 0.253) 0.770 3.925 ( 0.178 -0.019 0.117) 0.214 4.227 ( -0.519 -0.036 0.114) 0.533 4.249 ( 0.284 -0.251 -0.764) 0.853 4.428 ( -0.555 -0.986 0.456) 1.220 4.458 ( -0.603 -0.278 -0.628) 0.914 4.474 ( -0.147 0.291 1.178) 1.223 4.538 ( 0.569 0.193 0.091) 0.608 4.558 ( -0.418 -0.229 -0.575) 0.746 4.592 ( 0.563 0.508 -0.652) 1.000 4.619 ( -0.296 -0.010 0.670) 0.732 4.627 ( -0.562 -0.367 0.167) 0.691 4.638 ( 0.303 0.007 0.494) 0.580 4.656 ( 0.367 0.141 -0.016) 0.393 4.667 ( 0.024 -0.041 0.117) 0.126 4.681 ( -0.151 -0.079 0.227) 0.284 4.681 ( -0.033 -0.131 0.015) 0.136 4.698 ( 0.294 -0.142 -0.280) 0.430 4.726 ( -0.049 0.143 0.017) 0.152 4.728 ( 0.055 -0.017 -0.069) 0.090 5.373 ( -0.440 -0.009 0.715) 0.840 5.398 ( 0.484 -0.051 -0.161) 0.513 5.407 ( -0.366 -0.177 -0.042) 0.409 5.415 ( -0.170 0.152 -0.123) 0.259 5.549 ( 0.870 1.233 -0.204) 1.523 5.564 ( 1.611 0.459 -0.526) 1.755 5.599 ( -1.403 0.231 0.691) 1.581 5.623 ( -0.181 0.952 -0.494) 1.088 5.667 ( -0.710 0.302 0.803) 1.114 5.681 ( -0.393 -0.515 0.713) 0.963 5.691 ( 0.823 0.080 -0.421) 0.928 5.731 ( -0.051 0.103 -1.067) 1.073 5.817 ( -0.391 -0.071 0.320) 0.510 5.846 ( 0.436 0.237 -0.859) 0.992 5.932 ( 0.148 -0.160 0.130) 0.254 5.934 ( 0.164 0.216 0.296) 0.402 6.049 ( 0.105 -1.372 0.670) 1.531 6.081 ( 0.176 -0.273 -0.069) 0.332 6.093 ( -1.043 -1.013 0.415) 1.512 6.139 ( 0.384 -0.174 -0.973) 1.060 ======================= Grid point 34 (16/27) ======================= q-point: (-0.20 0.20 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 7.058 4.698) 8.479 0.394 ( 0.000 5.239 10.412) 11.656 0.509 ( 0.000 4.837 7.891) 9.255 0.539 ( 0.000 0.635 6.894) 6.923 0.620 ( -0.000 -0.823 -1.335) 1.568 0.814 ( -0.000 -4.130 2.158) 4.660 0.844 ( -0.000 -0.157 1.941) 1.947 0.885 ( -0.000 -0.242 3.975) 3.983 0.957 ( -0.000 -1.850 -2.103) 2.801 0.970 ( -0.000 -2.184 0.495) 2.239 1.059 ( 0.000 3.000 -2.653) 4.004 1.195 ( 0.000 0.458 -6.664) 6.680 1.628 ( -0.000 -0.001 1.528) 1.528 1.677 ( 0.000 0.848 -0.004) 0.848 1.678 ( -0.000 -0.290 1.478) 1.506 1.707 ( 0.000 1.199 -1.512) 1.930 1.727 ( 0.000 0.682 -0.730) 0.999 1.772 ( -0.000 -0.027 -0.840) 0.840 1.780 ( 0.000 0.545 -2.171) 2.239 1.835 ( -0.000 -0.065 -2.997) 2.998 1.900 ( -0.000 -0.065 1.276) 1.278 1.992 ( 0.000 0.036 -1.048) 1.049 2.068 ( -0.000 -0.982 1.811) 2.060 2.116 ( -0.000 -0.075 0.301) 0.311 2.182 ( -0.000 -0.383 0.746) 0.838 2.205 ( -0.000 -0.772 0.209) 0.800 2.227 ( 0.000 0.328 -1.808) 1.837 2.238 ( 0.000 0.146 -0.837) 0.849 2.293 ( 0.000 0.791 0.053) 0.792 2.315 ( 0.000 0.077 -0.997) 1.000 2.338 ( 0.000 0.033 1.666) 1.666 2.341 ( -0.000 -0.049 0.710) 0.711 2.365 ( -0.000 -0.574 1.275) 1.398 2.367 ( 0.000 0.222 0.412) 0.468 2.381 ( 0.000 0.192 -1.090) 1.106 2.399 ( 0.000 0.729 -0.196) 0.755 2.424 ( -0.000 -0.302 1.069) 1.111 2.425 ( -0.000 -0.671 -0.179) 0.694 2.438 ( -0.000 -0.326 -2.620) 2.640 2.461 ( 0.000 0.016 -1.464) 1.464 2.472 ( -0.000 -0.511 1.137) 1.246 2.534 ( 0.000 0.970 -0.709) 1.202 2.543 ( 0.000 0.844 1.931) 2.108 2.559 ( -0.000 -0.743 2.159) 2.283 2.577 ( 0.000 0.659 1.208) 1.376 2.599 ( -0.000 -0.600 -0.158) 0.621 2.617 ( -0.000 -0.554 -0.429) 0.700 2.633 ( -0.000 -0.063 1.715) 1.716 2.654 ( 0.000 0.508 -1.280) 1.377 2.667 ( 0.000 0.658 -2.033) 2.137 2.678 ( -0.000 -0.425 -1.353) 1.418 2.691 ( -0.000 -0.461 -0.491) 0.673 2.748 ( -0.000 -0.469 1.328) 1.409 2.761 ( 0.000 0.048 -1.815) 1.816 2.779 ( 0.000 0.977 -0.511) 1.102 2.813 ( -0.000 -0.871 -1.848) 2.043 2.893 ( 0.000 0.024 3.027) 3.028 2.987 ( -0.000 -0.468 0.881) 0.998 2.990 ( 0.000 0.221 -1.715) 1.729 2.993 ( -0.000 -0.781 1.363) 1.571 3.015 ( 0.000 0.068 0.465) 0.470 3.052 ( -0.000 -1.880 0.896) 2.082 3.052 ( -0.000 -1.438 -0.841) 1.665 3.099 ( -0.000 -0.838 -1.029) 1.327 3.229 ( 0.000 0.499 1.405) 1.491 3.282 ( 0.000 0.210 -0.667) 0.699 3.331 ( -0.000 -0.747 -0.338) 0.820 3.344 ( -0.000 -0.065 -1.212) 1.214 3.361 ( 0.000 0.399 -0.996) 1.073 3.381 ( 0.000 0.082 -1.167) 1.170 3.436 ( 0.000 1.152 0.675) 1.335 3.462 ( 0.000 0.068 3.294) 3.295 3.496 ( 0.000 0.458 -1.064) 1.159 3.515 ( 0.000 0.470 2.755) 2.795 3.570 ( -0.000 -0.189 -1.531) 1.543 3.599 ( -0.000 -0.045 -1.319) 1.320 3.679 ( 0.000 0.024 1.716) 1.716 3.756 ( 0.000 0.113 -1.411) 1.415 3.764 ( 0.000 0.144 -0.118) 0.186 3.773 ( 0.000 0.291 -0.169) 0.337 3.926 ( -0.000 -0.054 0.323) 0.328 3.933 ( -0.000 -0.716 0.068) 0.719 4.224 ( -0.000 -0.101 0.296) 0.312 4.254 ( -0.000 -0.297 -0.925) 0.972 4.437 ( -0.000 -1.069 0.365) 1.130 4.461 ( -0.000 -0.558 -0.647) 0.855 4.468 ( 0.000 0.143 2.287) 2.291 4.541 ( -0.000 -0.107 1.095) 1.100 4.555 ( 0.000 0.066 -1.840) 1.842 4.589 ( 0.000 0.665 -0.877) 1.101 4.622 ( -0.000 -0.543 0.915) 1.064 4.626 ( -0.000 -0.089 0.331) 0.343 4.639 ( 0.000 0.393 0.167) 0.427 4.657 ( -0.000 -0.003 -0.658) 0.658 4.669 ( -0.000 -0.024 0.313) 0.314 4.680 ( -0.000 -0.221 0.630) 0.667 4.684 ( -0.000 -0.034 -0.264) 0.266 4.702 ( -0.000 -0.138 -0.428) 0.449 4.724 ( 0.000 0.167 0.082) 0.186 4.729 ( 0.000 0.002 -0.115) 0.115 5.371 ( -0.000 -0.237 1.012) 1.040 5.400 ( 0.000 0.149 0.406) 0.432 5.408 ( -0.000 -0.221 -0.890) 0.917 5.411 ( 0.000 0.197 -0.066) 0.208 5.538 ( 0.000 1.456 0.627) 1.585 5.573 ( 0.000 0.702 0.518) 0.872 5.579 ( 0.000 0.097 -0.844) 0.850 5.601 ( 0.000 1.375 -0.919) 1.654 5.657 ( 0.000 0.080 1.364) 1.366 5.685 ( -0.000 -0.385 0.019) 0.385 5.699 ( 0.000 0.018 -0.236) 0.236 5.727 ( 0.000 0.184 -1.891) 1.900 5.815 ( -0.000 -0.043 0.395) 0.398 5.845 ( 0.000 0.326 -0.769) 0.835 5.930 ( 0.000 0.429 0.557) 0.703 5.938 ( -0.000 -0.337 0.084) 0.347 6.061 ( 0.000 0.868 1.137) 1.430 6.087 ( -0.000 -2.333 1.229) 2.637 6.114 ( -0.000 -1.535 -0.971) 1.816 6.146 ( -0.000 -0.364 -1.106) 1.164 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.40 0.40 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 3.158 -0.000 1.176) 3.370 0.533 ( -1.558 0.000 1.812) 2.390 0.579 ( -5.477 0.000 7.012) 8.897 0.591 ( -2.024 0.000 2.875) 3.516 0.679 ( -3.370 0.000 2.490) 4.190 0.755 ( -4.088 0.000 6.755) 7.895 0.808 ( 5.161 -0.000 -1.291) 5.320 0.855 ( 3.189 -0.000 1.895) 3.709 0.897 ( -3.718 0.000 5.595) 6.718 0.929 ( -4.884 0.000 -2.013) 5.282 1.098 ( 6.255 -0.000 -2.450) 6.718 1.151 ( 7.068 -0.000 -6.270) 9.448 1.640 ( -1.462 0.000 1.292) 1.951 1.667 ( 0.444 -0.000 1.263) 1.338 1.707 ( -0.562 0.000 -0.667) 0.872 1.728 ( 2.476 -0.000 -0.398) 2.508 1.739 ( 0.178 -0.000 -1.806) 1.815 1.782 ( -0.988 0.000 -0.432) 1.078 1.797 ( 0.340 -0.000 -2.642) 2.663 1.818 ( 1.798 -0.000 -2.797) 3.325 1.915 ( -2.331 0.000 1.927) 3.025 2.004 ( -1.850 0.000 -0.640) 1.958 2.021 ( 2.167 -0.000 2.560) 3.354 2.099 ( 2.023 -0.000 0.222) 2.035 2.181 ( -1.481 0.000 0.620) 1.606 2.197 ( -1.574 0.000 0.102) 1.577 2.236 ( 0.322 -0.000 -0.844) 0.903 2.238 ( 0.020 -0.000 -1.685) 1.685 2.308 ( -1.225 0.000 0.465) 1.310 2.330 ( -0.366 0.000 -1.009) 1.074 2.340 ( -0.096 0.000 1.808) 1.811 2.345 ( -0.501 0.000 -1.188) 1.289 2.355 ( 0.330 -0.000 0.995) 1.048 2.394 ( -0.119 0.000 0.539) 0.552 2.412 ( -0.348 0.000 -0.503) 0.611 2.414 ( 0.076 -0.000 -0.851) 0.854 2.415 ( -1.375 0.000 0.258) 1.399 2.415 ( 1.108 -0.000 -2.541) 2.771 2.426 ( -1.926 0.000 0.089) 1.929 2.428 ( -0.776 0.000 -0.582) 0.970 2.464 ( -0.815 0.000 1.522) 1.727 2.510 ( 2.664 -0.000 3.393) 4.314 2.559 ( 0.071 -0.000 -1.358) 1.360 2.577 ( 0.967 -0.000 0.520) 1.099 2.597 ( 0.480 -0.000 0.818) 0.949 2.603 ( -2.067 0.000 -0.396) 2.105 2.627 ( 0.070 -0.000 1.106) 1.108 2.635 ( 0.404 -0.000 1.207) 1.273 2.636 ( 0.764 -0.000 0.746) 1.068 2.659 ( 0.678 -0.000 -0.319) 0.750 2.662 ( -0.382 0.000 -0.283) 0.476 2.683 ( 2.670 -0.000 -1.802) 3.221 2.729 ( -0.305 0.000 -0.604) 0.677 2.771 ( 1.948 -0.000 -0.829) 2.117 2.778 ( -1.766 0.000 -1.751) 2.486 2.807 ( -0.060 0.000 -1.367) 1.369 2.897 ( -0.403 0.000 2.430) 2.463 2.981 ( -1.406 0.000 0.909) 1.674 2.981 ( 0.213 -0.000 -0.256) 0.333 2.984 ( 0.710 -0.000 -2.001) 2.123 3.007 ( 0.066 -0.000 -0.222) 0.231 3.013 ( -0.509 0.000 -0.088) 0.516 3.029 ( -1.536 0.000 0.806) 1.734 3.079 ( 0.011 -0.000 -0.973) 0.973 3.247 ( -1.044 0.000 1.065) 1.491 3.285 ( 0.503 -0.000 -0.544) 0.741 3.311 ( -0.346 0.000 0.449) 0.567 3.346 ( -0.354 0.000 -0.664) 0.753 3.370 ( 0.866 -0.000 -0.860) 1.221 3.383 ( -1.041 0.000 -1.146) 1.548 3.427 ( 2.573 -0.000 1.960) 3.235 3.487 ( -1.001 0.000 -0.072) 1.004 3.504 ( 1.156 -0.000 -0.788) 1.399 3.535 ( 3.084 -0.000 -1.806) 3.574 3.558 ( -2.851 0.000 2.192) 3.596 3.609 ( -0.664 0.000 -0.234) 0.704 3.693 ( -1.557 0.000 1.105) 1.909 3.757 ( 0.666 -0.000 -1.292) 1.454 3.770 ( 0.143 -0.000 0.419) 0.442 3.774 ( 0.241 -0.000 0.096) 0.259 3.908 ( -0.081 0.000 0.561) 0.567 3.925 ( 0.001 -0.000 -0.107) 0.107 4.226 ( -0.619 0.000 0.014) 0.620 4.245 ( 0.219 -0.000 -0.711) 0.744 4.413 ( -0.385 0.000 0.556) 0.676 4.449 ( -1.193 0.000 -1.087) 1.613 4.483 ( 0.204 -0.000 1.189) 1.206 4.541 ( -0.444 0.000 1.539) 1.602 4.554 ( 0.900 -0.000 -1.756) 1.973 4.599 ( 0.704 -0.000 -0.975) 1.203 4.619 ( -0.740 0.000 0.168) 0.759 4.625 ( -0.800 0.000 -0.026) 0.800 4.634 ( -0.051 0.000 1.228) 1.229 4.660 ( 0.656 -0.000 0.451) 0.796 4.667 ( -0.101 0.000 0.057) 0.116 4.680 ( 0.261 -0.000 -0.257) 0.367 4.680 ( -0.554 0.000 0.533) 0.769 4.695 ( 0.194 -0.000 -0.173) 0.260 4.728 ( 0.097 -0.000 -0.024) 0.100 4.728 ( -0.021 0.000 -0.030) 0.037 5.373 ( -0.476 0.000 0.421) 0.635 5.396 ( 0.410 -0.000 -0.372) 0.554 5.406 ( -0.252 0.000 0.257) 0.360 5.416 ( -0.264 0.000 -0.163) 0.310 5.569 ( 0.752 -0.000 -0.132) 0.763 5.578 ( 1.740 -0.000 -0.313) 1.768 5.599 ( -0.995 0.000 1.136) 1.510 5.636 ( 1.101 -0.000 -0.471) 1.198 5.666 ( 0.258 -0.000 0.257) 0.364 5.681 ( -0.520 0.000 0.652) 0.834 5.690 ( 0.905 -0.000 -0.967) 1.324 5.731 ( -0.476 0.000 -1.506) 1.579 5.817 ( -0.331 0.000 0.966) 1.021 5.847 ( 0.309 -0.000 -0.276) 0.414 5.932 ( 0.076 -0.000 -0.242) 0.254 5.936 ( 0.076 -0.000 -0.186) 0.201 6.023 ( -1.436 0.000 2.062) 2.512 6.062 ( 0.480 -0.000 0.282) 0.557 6.096 ( -1.334 0.000 -0.135) 1.340 6.136 ( 0.190 -0.000 -1.499) 1.511 ======================= Grid point 38 (18/27) ======================= q-point: (-0.40 0.40 0.25) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.000 1.080 10.301) 10.357 0.518 ( 0.000 5.129 -0.073) 5.129 0.551 ( 0.000 0.089 -3.147) 3.148 0.576 ( 0.000 1.437 4.256) 4.492 0.644 ( 0.000 0.697 7.798) 7.829 0.736 ( -0.000 -0.855 5.401) 5.469 0.848 ( 0.000 0.502 2.234) 2.290 0.872 ( -0.000 -0.522 4.408) 4.439 0.895 ( -0.000 -2.053 -2.191) 3.003 0.902 ( -0.000 -2.156 1.926) 2.890 1.129 ( 0.000 1.599 -4.588) 4.859 1.201 ( 0.000 0.030 -7.304) 7.304 1.630 ( 0.000 0.068 1.295) 1.297 1.671 ( -0.000 -0.146 1.769) 1.775 1.696 ( 0.000 0.444 -1.081) 1.168 1.741 ( 0.000 0.854 -0.623) 1.057 1.745 ( 0.000 0.452 -0.313) 0.550 1.771 ( -0.000 -0.024 -0.507) 0.507 1.795 ( 0.000 0.381 -2.662) 2.690 1.833 ( -0.000 -0.077 -3.203) 3.203 1.898 ( -0.000 -0.067 1.623) 1.624 1.991 ( -0.000 -0.067 -0.932) 0.934 2.043 ( -0.000 -0.648 2.494) 2.577 2.116 ( 0.000 0.006 0.185) 0.185 2.171 ( -0.000 -0.311 0.896) 0.948 2.186 ( -0.000 -0.460 0.518) 0.693 2.236 ( 0.000 0.193 -1.708) 1.719 2.238 ( -0.000 -0.047 -0.436) 0.439 2.302 ( -0.000 -0.148 0.280) 0.317 2.324 ( 0.000 0.511 -1.376) 1.468 2.340 ( -0.000 -0.211 2.201) 2.211 2.340 ( 0.000 0.038 -0.897) 0.898 2.356 ( 0.000 0.150 0.817) 0.830 2.384 ( 0.000 1.155 0.626) 1.314 2.394 ( 0.000 0.605 0.053) 0.607 2.411 ( -0.000 -0.454 0.264) 0.525 2.412 ( -0.000 -0.214 -0.314) 0.381 2.419 ( 0.000 0.475 -1.222) 1.311 2.428 ( -0.000 -0.339 -2.476) 2.499 2.438 ( -0.000 -1.579 -1.311) 2.052 2.459 ( -0.000 -0.371 1.949) 1.984 2.539 ( -0.000 -0.427 3.033) 3.063 2.563 ( 0.000 0.849 -1.434) 1.667 2.565 ( 0.000 0.494 0.323) 0.590 2.584 ( -0.000 -0.140 0.658) 0.672 2.602 ( -0.000 -0.384 0.292) 0.483 2.613 ( 0.000 1.505 1.687) 2.261 2.635 ( 0.000 0.137 2.038) 2.042 2.659 ( -0.000 -1.245 0.671) 1.415 2.662 ( -0.000 -0.542 -0.936) 1.082 2.668 ( 0.000 0.305 -1.862) 1.887 2.695 ( 0.000 0.664 -2.201) 2.299 2.731 ( -0.000 -0.615 0.724) 0.950 2.763 ( 0.000 0.065 -1.777) 1.778 2.790 ( -0.000 -0.557 -1.998) 2.074 2.804 ( 0.000 0.624 -1.560) 1.680 2.896 ( 0.000 0.096 3.105) 3.107 2.972 ( -0.000 -0.514 1.474) 1.561 2.977 ( -0.000 -0.336 1.167) 1.215 2.995 ( 0.000 0.061 -1.900) 1.901 3.013 ( -0.000 -0.790 -0.156) 0.805 3.015 ( -0.000 -0.184 -0.197) 0.269 3.017 ( -0.000 -0.524 1.279) 1.382 3.081 ( -0.000 -0.369 -1.282) 1.334 3.239 ( 0.000 0.162 0.542) 0.566 3.288 ( 0.000 0.153 -1.154) 1.164 3.311 ( -0.000 -0.493 0.155) 0.517 3.343 ( -0.000 -0.021 -1.393) 1.393 3.370 ( 0.000 0.310 -1.166) 1.207 3.380 ( -0.000 -0.242 -1.207) 1.231 3.461 ( 0.000 0.498 0.521) 0.720 3.465 ( 0.000 0.129 2.814) 2.817 3.509 ( 0.000 0.361 -0.931) 0.998 3.530 ( 0.000 0.464 2.443) 2.487 3.564 ( -0.000 -0.182 -1.656) 1.666 3.598 ( -0.000 -0.029 -1.019) 1.020 3.681 ( 0.000 0.068 1.717) 1.718 3.760 ( 0.000 0.171 -1.527) 1.536 3.769 ( 0.000 0.223 0.323) 0.392 3.776 ( -0.000 -0.053 0.093) 0.107 3.911 ( -0.000 -0.583 0.526) 0.785 3.926 ( -0.000 -0.028 -0.009) 0.029 4.222 ( -0.000 -0.037 0.180) 0.184 4.247 ( -0.000 -0.159 -0.817) 0.832 4.414 ( -0.000 -0.497 0.424) 0.653 4.444 ( -0.000 -0.447 -0.916) 1.019 4.481 ( 0.000 0.403 1.476) 1.530 4.538 ( -0.000 -0.062 1.553) 1.554 4.558 ( 0.000 0.192 -1.641) 1.652 4.606 ( 0.000 0.452 -1.294) 1.371 4.613 ( -0.000 -0.069 0.224) 0.234 4.618 ( -0.000 -0.404 -0.007) 0.404 4.636 ( -0.000 -0.314 1.009) 1.057 4.663 ( 0.000 0.236 0.107) 0.260 4.669 ( -0.000 -0.013 0.333) 0.333 4.674 ( -0.000 -0.090 0.683) 0.689 4.682 ( -0.000 -0.071 -0.224) 0.235 4.698 ( -0.000 -0.154 -0.365) 0.396 4.728 ( 0.000 0.089 0.005) 0.089 4.729 ( 0.000 0.001 -0.041) 0.041 5.370 ( 0.000 0.016 0.654) 0.654 5.400 ( -0.000 -0.219 -0.511) 0.556 5.404 ( 0.000 0.090 0.367) 0.378 5.414 ( 0.000 0.038 -0.072) 0.081 5.576 ( 0.000 0.971 0.163) 0.984 5.582 ( 0.000 0.008 1.201) 1.201 5.588 ( 0.000 0.396 -0.281) 0.486 5.636 ( 0.000 0.972 -0.802) 1.260 5.671 ( -0.000 -0.458 0.532) 0.702 5.671 ( 0.000 0.810 0.426) 0.915 5.700 ( 0.000 0.031 -0.622) 0.623 5.725 ( -0.000 -0.313 -2.536) 2.555 5.814 ( 0.000 0.034 0.856) 0.856 5.850 ( -0.000 -0.046 -0.564) 0.566 5.931 ( 0.000 0.005 -0.053) 0.054 5.938 ( -0.000 -0.013 0.128) 0.129 6.025 ( -0.000 -1.552 2.767) 3.173 6.073 ( -0.000 -1.071 0.200) 1.089 6.083 ( 0.000 0.512 -0.176) 0.542 6.139 ( -0.000 -0.136 -1.833) 1.838 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 0.000 -8.279) 8.279 0.432 ( 0.000 0.000 8.279) 8.279 0.526 ( 0.000 0.000 -7.174) 7.174 0.526 ( 0.000 0.000 7.174) 7.174 0.740 ( 0.000 0.000 -9.355) 9.355 0.740 ( 0.000 0.000 9.355) 9.355 0.954 ( 0.000 0.000 -2.426) 2.426 0.954 ( 0.000 0.000 2.426) 2.426 0.980 ( 0.000 0.000 -2.578) 2.578 0.980 ( 0.000 0.000 2.578) 2.578 1.023 ( 0.000 0.000 -6.822) 6.822 1.023 ( 0.000 0.000 6.822) 6.822 1.665 ( 0.000 0.000 -0.522) 0.522 1.665 ( 0.000 0.000 0.522) 0.522 1.683 ( 0.000 0.000 -2.170) 2.170 1.683 ( 0.000 0.000 2.170) 2.170 1.719 ( 0.000 0.000 -2.329) 2.329 1.719 ( 0.000 0.000 2.329) 2.329 1.783 ( 0.000 0.000 -1.732) 1.732 1.783 ( 0.000 0.000 1.732) 1.732 1.943 ( 0.000 0.000 -2.867) 2.867 1.943 ( 0.000 0.000 2.867) 2.867 2.115 ( 0.000 0.000 -1.108) 1.108 2.115 ( 0.000 0.000 1.108) 1.108 2.202 ( 0.000 0.000 -0.118) 0.118 2.202 ( 0.000 0.000 0.118) 0.118 2.210 ( 0.000 0.000 -0.912) 0.912 2.210 ( 0.000 0.000 0.912) 0.912 2.302 ( 0.000 0.000 -0.450) 0.450 2.302 ( 0.000 0.000 0.450) 0.450 2.353 ( 0.000 0.000 -0.820) 0.820 2.353 ( 0.000 0.000 0.820) 0.820 2.366 ( 0.000 0.000 -0.373) 0.373 2.366 ( 0.000 0.000 0.373) 0.373 2.385 ( 0.000 0.000 -2.257) 2.257 2.385 ( 0.000 0.000 2.257) 2.257 2.433 ( 0.000 0.000 -1.471) 1.471 2.433 ( 0.000 0.000 1.471) 1.471 2.444 ( 0.000 0.000 -0.077) 0.077 2.444 ( 0.000 0.000 0.077) 0.077 2.499 ( 0.000 0.000 -1.088) 1.088 2.499 ( 0.000 0.000 1.088) 1.088 2.583 ( 0.000 0.000 -2.307) 2.307 2.583 ( 0.000 0.000 2.307) 2.307 2.595 ( 0.000 0.000 -0.064) 0.064 2.595 ( 0.000 0.000 0.064) 0.064 2.602 ( 0.000 0.000 -1.110) 1.110 2.602 ( 0.000 0.000 1.110) 1.110 2.650 ( 0.000 0.000 -1.387) 1.387 2.650 ( 0.000 0.000 1.387) 1.387 2.676 ( 0.000 0.000 -1.615) 1.615 2.676 ( 0.000 0.000 1.615) 1.615 2.756 ( 0.000 0.000 -0.697) 0.697 2.756 ( 0.000 0.000 0.697) 0.697 2.789 ( 0.000 0.000 -1.842) 1.842 2.789 ( 0.000 0.000 1.842) 1.842 2.947 ( 0.000 0.000 -2.253) 2.253 2.947 ( 0.000 0.000 2.253) 2.253 3.008 ( 0.000 0.000 -0.807) 0.807 3.008 ( 0.000 0.000 0.807) 0.807 3.039 ( 0.000 0.000 -1.727) 1.727 3.039 ( 0.000 0.000 1.727) 1.727 3.099 ( 0.000 0.000 -0.906) 0.906 3.099 ( 0.000 0.000 0.906) 0.906 3.266 ( 0.000 0.000 -1.684) 1.684 3.266 ( 0.000 0.000 1.684) 1.684 3.335 ( 0.000 0.000 -0.069) 0.069 3.335 ( 0.000 0.000 0.069) 0.069 3.353 ( 0.000 0.000 -0.965) 0.965 3.353 ( 0.000 0.000 0.965) 0.965 3.452 ( 0.000 0.000 -2.080) 2.080 3.452 ( 0.000 0.000 2.080) 2.080 3.528 ( 0.000 0.000 -2.872) 2.872 3.528 ( 0.000 0.000 2.872) 2.872 3.562 ( 0.000 0.000 -2.307) 2.307 3.562 ( 0.000 0.000 2.307) 2.307 3.718 ( 0.000 0.000 -2.027) 2.027 3.718 ( 0.000 0.000 2.027) 2.027 3.759 ( 0.000 0.000 -0.051) 0.051 3.759 ( 0.000 0.000 0.051) 0.051 3.937 ( 0.000 0.000 -0.489) 0.489 3.937 ( 0.000 0.000 0.489) 0.489 4.238 ( 0.000 0.000 -0.909) 0.909 4.238 ( 0.000 0.000 0.909) 0.909 4.462 ( 0.000 0.000 -0.210) 0.210 4.462 ( 0.000 0.000 0.210) 0.210 4.518 ( 0.000 0.000 -1.260) 1.260 4.518 ( 0.000 0.000 1.260) 1.260 4.561 ( 0.000 0.000 -0.976) 0.976 4.561 ( 0.000 0.000 0.976) 0.976 4.624 ( 0.000 0.000 -0.039) 0.039 4.624 ( 0.000 0.000 0.039) 0.039 4.649 ( 0.000 0.000 -0.018) 0.018 4.649 ( 0.000 0.000 0.018) 0.018 4.677 ( 0.000 0.000 -0.395) 0.395 4.677 ( 0.000 0.000 0.395) 0.395 4.696 ( 0.000 0.000 -0.567) 0.567 4.696 ( 0.000 0.000 0.567) 0.567 4.725 ( 0.000 0.000 -0.215) 0.215 4.725 ( 0.000 0.000 0.215) 0.215 5.391 ( 0.000 0.000 -0.440) 0.440 5.391 ( 0.000 0.000 0.440) 0.440 5.405 ( 0.000 0.000 -0.238) 0.238 5.405 ( 0.000 0.000 0.238) 0.238 5.547 ( 0.000 0.000 -1.875) 1.875 5.547 ( 0.000 0.000 1.875) 1.875 5.564 ( 0.000 0.000 -0.086) 0.086 5.564 ( 0.000 0.000 0.086) 0.086 5.688 ( 0.000 0.000 -1.674) 1.674 5.688 ( 0.000 0.000 1.674) 1.674 5.689 ( 0.000 0.000 -0.355) 0.355 5.689 ( 0.000 0.000 0.355) 0.355 5.834 ( 0.000 0.000 -0.528) 0.528 5.834 ( 0.000 0.000 0.528) 0.528 5.931 ( 0.000 0.000 -0.525) 0.525 5.931 ( 0.000 0.000 0.525) 0.525 6.096 ( 0.000 0.000 -2.465) 2.465 6.096 ( 0.000 0.000 2.465) 2.465 6.138 ( 0.000 0.000 -0.864) 0.864 6.138 ( 0.000 0.000 0.864) 0.864 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 3.661 0.076 -7.229) 8.103 0.458 ( 3.661 0.076 7.229) 8.103 0.560 ( 2.864 -1.689 -7.562) 8.261 0.560 ( 2.864 -1.689 7.562) 8.261 0.791 ( 5.244 -1.511 -4.890) 7.328 0.791 ( 5.244 -1.511 4.890) 7.328 0.861 ( -7.515 1.323 -4.361) 8.789 0.861 ( -7.515 1.323 4.361) 8.789 0.985 ( -0.182 1.024 -3.638) 3.784 0.985 ( -0.182 1.024 3.638) 3.784 1.047 ( -0.018 -0.693 -0.544) 0.881 1.047 ( -0.018 -0.693 0.544) 0.881 1.662 ( 0.332 -0.034 -1.104) 1.154 1.662 ( 0.332 -0.034 1.104) 1.154 1.677 ( -1.499 -0.611 -1.557) 2.246 1.677 ( -1.499 -0.611 1.557) 2.246 1.727 ( 0.762 -0.068 -2.343) 2.465 1.727 ( 0.762 -0.068 2.343) 2.465 1.784 ( 0.070 0.016 -1.094) 1.097 1.784 ( 0.070 0.016 1.094) 1.097 1.960 ( 2.353 -0.052 -2.712) 3.590 1.960 ( 2.353 -0.052 2.712) 3.590 2.093 ( -2.502 0.325 -1.679) 3.031 2.093 ( -2.502 0.325 1.679) 3.031 2.203 ( 0.055 -0.114 -0.156) 0.200 2.203 ( 0.055 -0.114 0.156) 0.200 2.210 ( 0.081 0.012 -0.281) 0.293 2.210 ( 0.081 0.012 0.281) 0.293 2.324 ( 2.506 0.166 -0.056) 2.512 2.324 ( 2.506 0.166 0.056) 2.512 2.353 ( -0.010 -0.195 -0.544) 0.578 2.353 ( -0.010 -0.195 0.544) 0.578 2.374 ( 0.571 -0.132 -1.133) 1.276 2.374 ( 0.571 -0.132 1.133) 1.276 2.380 ( -0.215 -0.082 -0.917) 0.945 2.380 ( -0.215 -0.082 0.917) 0.945 2.428 ( -0.523 0.527 -0.797) 1.089 2.428 ( -0.523 0.527 0.797) 1.089 2.441 ( 0.203 0.011 -0.610) 0.643 2.441 ( 0.203 0.011 0.610) 0.643 2.505 ( 0.717 -0.031 -1.708) 1.853 2.505 ( 0.717 -0.031 1.708) 1.853 2.573 ( -0.840 0.243 -1.187) 1.475 2.573 ( -0.840 0.243 1.187) 1.475 2.594 ( -1.036 -0.721 -1.529) 1.983 2.594 ( -1.036 -0.721 1.529) 1.983 2.611 ( 1.057 0.164 -0.269) 1.103 2.611 ( 1.057 0.164 0.269) 1.103 2.643 ( -0.573 -0.009 -1.632) 1.730 2.643 ( -0.573 -0.009 1.632) 1.730 2.676 ( -0.048 0.149 -1.111) 1.122 2.676 ( -0.048 0.149 1.111) 1.122 2.761 ( 0.488 -0.094 -1.044) 1.156 2.761 ( 0.488 -0.094 1.044) 1.156 2.775 ( -1.354 0.246 -1.304) 1.896 2.775 ( -1.354 0.246 1.304) 1.896 2.943 ( -0.555 0.193 -2.017) 2.101 2.943 ( -0.555 0.193 2.017) 2.101 2.996 ( -1.136 0.071 -0.293) 1.176 2.996 ( -1.136 0.071 0.293) 1.176 3.031 ( -0.788 0.363 -1.178) 1.464 3.031 ( -0.788 0.363 1.178) 1.464 3.092 ( -0.106 0.486 -0.701) 0.859 3.092 ( -0.106 0.486 0.701) 0.859 3.271 ( 0.896 0.233 -1.186) 1.504 3.271 ( 0.896 0.233 1.186) 1.504 3.341 ( 0.945 0.305 -0.423) 1.079 3.341 ( 0.945 0.305 0.423) 1.079 3.356 ( 0.354 -0.269 -0.643) 0.782 3.356 ( 0.354 -0.269 0.643) 0.782 3.454 ( -0.568 -0.324 -1.838) 1.951 3.454 ( -0.568 -0.324 1.838) 1.951 3.496 ( -2.673 -0.033 -2.779) 3.856 3.496 ( -2.673 -0.033 2.779) 3.856 3.590 ( 2.313 -0.000 -1.751) 2.901 3.590 ( 2.313 -0.000 1.751) 2.901 3.722 ( 0.402 0.001 -1.606) 1.655 3.722 ( 0.402 0.001 1.606) 1.655 3.762 ( 0.204 -0.317 -0.226) 0.440 3.762 ( 0.204 -0.317 0.226) 0.440 3.933 ( -0.407 0.203 -0.379) 0.592 3.933 ( -0.407 0.203 0.379) 0.592 4.237 ( -0.025 0.080 -0.745) 0.750 4.237 ( -0.025 0.080 0.745) 0.750 4.461 ( 0.420 0.491 -0.368) 0.744 4.461 ( 0.420 0.491 0.368) 0.744 4.503 ( -1.493 0.000 -1.459) 2.088 4.503 ( -1.493 0.000 1.459) 2.088 4.570 ( 0.762 -0.126 -0.429) 0.883 4.570 ( 0.762 -0.126 0.429) 0.883 4.631 ( 0.346 -0.336 -0.165) 0.510 4.631 ( 0.346 -0.336 0.165) 0.510 4.647 ( 0.114 0.368 -0.433) 0.580 4.647 ( 0.114 0.368 0.433) 0.580 4.676 ( -0.245 0.051 -0.438) 0.505 4.676 ( -0.245 0.051 0.438) 0.505 4.694 ( -0.075 0.068 -0.446) 0.458 4.694 ( -0.075 0.068 0.446) 0.458 4.725 ( 0.040 -0.046 -0.177) 0.187 4.725 ( 0.040 -0.046 0.177) 0.187 5.390 ( -0.145 0.021 -0.546) 0.565 5.390 ( -0.145 0.021 0.546) 0.565 5.408 ( 0.303 -0.052 -0.076) 0.316 5.408 ( 0.303 -0.052 0.076) 0.316 5.542 ( -0.734 0.106 -1.289) 1.487 5.542 ( -0.734 0.106 1.289) 1.487 5.582 ( 1.316 -1.143 -0.379) 1.783 5.582 ( 1.316 -1.143 0.379) 1.783 5.680 ( -0.484 -0.106 -0.319) 0.589 5.680 ( -0.484 -0.106 0.319) 0.589 5.705 ( 1.346 -0.088 -1.155) 1.776 5.705 ( 1.346 -0.088 1.155) 1.776 5.831 ( 0.012 0.354 -0.594) 0.692 5.831 ( 0.012 0.354 0.594) 0.692 5.931 ( -0.348 -0.319 -0.416) 0.629 5.931 ( -0.348 -0.319 0.416) 0.629 6.084 ( -1.290 0.477 -1.860) 2.313 6.084 ( -1.290 0.477 1.860) 2.313 6.134 ( 0.136 0.509 -0.834) 0.987 6.134 ( 0.136 0.509 0.834) 0.987 ======================= Grid point 54 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 2.757 0.048 -3.753) 4.657 0.507 ( 2.757 0.048 3.753) 4.657 0.631 ( 3.829 -1.647 -4.859) 6.402 0.631 ( 3.829 -1.647 4.859) 6.402 0.746 ( -6.304 0.987 -2.001) 6.688 0.746 ( -6.304 0.987 2.001) 6.688 0.898 ( 6.973 -0.823 -2.691) 7.519 0.898 ( 6.973 -0.823 2.691) 7.519 0.963 ( -1.633 0.321 -0.929) 1.907 0.963 ( -1.633 0.321 0.929) 1.907 1.019 ( -3.554 0.339 -1.484) 3.866 1.019 ( -3.554 0.339 1.484) 3.866 1.665 ( -0.635 -0.202 -0.387) 0.770 1.665 ( -0.635 -0.202 0.387) 0.770 1.681 ( 1.209 -0.507 -1.565) 2.042 1.681 ( 1.209 -0.507 1.565) 2.042 1.728 ( -0.463 0.268 -1.952) 2.024 1.728 ( -0.463 0.268 1.952) 2.024 1.784 ( -0.081 -0.051 -0.162) 0.188 1.784 ( -0.081 -0.051 0.162) 0.188 2.001 ( 3.233 -0.180 -2.534) 4.112 2.001 ( 3.233 -0.180 2.534) 4.112 2.050 ( -3.061 0.333 -2.323) 3.857 2.050 ( -3.061 0.333 2.323) 3.857 2.202 ( -0.155 0.083 -0.109) 0.207 2.202 ( -0.155 0.083 0.109) 0.207 2.215 ( 0.216 -0.208 -0.123) 0.324 2.215 ( 0.216 -0.208 0.123) 0.324 2.337 ( 0.246 0.381 -0.188) 0.491 2.337 ( 0.246 0.381 0.188) 0.491 2.358 ( 0.233 -0.089 -0.598) 0.648 2.358 ( 0.233 -0.089 0.598) 0.648 2.373 ( -0.127 -0.030 -0.868) 0.878 2.373 ( -0.127 -0.030 0.868) 0.878 2.394 ( 0.394 -0.637 -0.960) 1.218 2.394 ( 0.394 -0.637 0.960) 1.218 2.417 ( 0.344 0.786 -0.994) 1.313 2.417 ( 0.344 0.786 0.994) 1.313 2.449 ( 0.821 -0.192 -0.720) 1.109 2.449 ( 0.821 -0.192 0.720) 1.109 2.518 ( 1.007 -0.208 -2.370) 2.583 2.518 ( 1.007 -0.208 2.370) 2.583 2.549 ( -1.994 0.491 -2.090) 2.930 2.549 ( -1.994 0.491 2.090) 2.930 2.596 ( -0.074 -0.952 -0.599) 1.127 2.596 ( -0.074 -0.952 0.599) 1.127 2.611 ( -0.286 0.668 -0.870) 1.134 2.611 ( -0.286 0.668 0.870) 1.134 2.649 ( 0.926 -0.390 -1.242) 1.597 2.649 ( 0.926 -0.390 1.242) 1.597 2.668 ( -0.652 0.322 -0.570) 0.924 2.668 ( -0.652 0.322 0.570) 0.924 2.757 ( -0.640 0.154 -0.787) 1.026 2.757 ( -0.640 0.154 0.787) 1.026 2.767 ( 0.148 -0.050 -0.458) 0.484 2.767 ( 0.148 -0.050 0.458) 0.484 2.929 ( -0.660 0.237 -0.762) 1.036 2.929 ( -0.660 0.237 0.762) 1.036 2.986 ( -0.426 -0.081 -0.467) 0.638 2.986 ( -0.426 -0.081 0.467) 0.638 3.016 ( -0.473 0.285 -0.315) 0.636 3.016 ( -0.473 0.285 0.315) 0.636 3.088 ( 0.068 0.080 -0.279) 0.298 3.088 ( 0.068 0.080 0.279) 0.298 3.279 ( 0.469 0.170 -0.407) 0.643 3.279 ( 0.469 0.170 0.407) 0.643 3.344 ( 0.125 0.135 -0.411) 0.450 3.344 ( 0.125 0.135 0.411) 0.450 3.377 ( 2.185 -0.015 -1.753) 2.802 3.377 ( 2.185 -0.015 1.753) 2.802 3.430 ( -2.845 -0.153 -2.312) 3.669 3.430 ( -2.845 -0.153 2.312) 3.669 3.482 ( -0.094 -0.132 -0.795) 0.811 3.482 ( -0.094 -0.132 0.795) 0.811 3.612 ( 0.862 0.010 -0.639) 1.073 3.612 ( 0.862 0.010 0.639) 1.073 3.726 ( 0.232 0.010 -0.578) 0.623 3.726 ( 0.232 0.010 0.578) 0.623 3.770 ( 0.196 -0.211 -0.163) 0.331 3.770 ( 0.196 -0.211 0.163) 0.331 3.924 ( -0.348 0.161 -0.155) 0.414 3.924 ( -0.348 0.161 0.155) 0.414 4.236 ( -0.022 0.058 -0.291) 0.298 4.236 ( -0.022 0.058 0.291) 0.298 4.460 ( 0.196 0.308 -0.241) 0.438 4.460 ( 0.196 0.308 0.241) 0.438 4.489 ( -0.560 -0.108 -0.607) 0.833 4.489 ( -0.560 -0.108 0.607) 0.833 4.580 ( 0.289 -0.148 -0.068) 0.331 4.580 ( 0.289 -0.148 0.068) 0.331 4.635 ( 0.031 0.088 -0.122) 0.154 4.635 ( 0.031 0.088 0.122) 0.154 4.646 ( 0.220 0.094 -0.366) 0.437 4.646 ( 0.220 0.094 0.366) 0.437 4.670 ( -0.310 0.049 -0.278) 0.419 4.670 ( -0.310 0.049 0.278) 0.419 4.693 ( 0.005 0.040 -0.167) 0.172 4.693 ( 0.005 0.040 0.167) 0.172 4.726 ( 0.024 -0.029 -0.069) 0.078 4.726 ( 0.024 -0.029 0.069) 0.078 5.388 ( -0.082 0.014 -0.240) 0.254 5.388 ( -0.082 0.014 0.240) 0.254 5.412 ( 0.128 -0.036 -0.044) 0.140 5.412 ( 0.128 -0.036 0.044) 0.140 5.531 ( -0.379 0.106 -0.439) 0.590 5.531 ( -0.379 0.106 0.439) 0.590 5.613 ( 0.781 -0.706 -0.147) 1.063 5.613 ( 0.781 -0.706 0.147) 1.063 5.679 ( -0.082 -0.195 -0.187) 0.282 5.679 ( -0.082 -0.195 0.187) 0.282 5.722 ( 0.734 -0.056 -0.625) 0.966 5.722 ( 0.734 -0.056 0.625) 0.966 5.826 ( -0.035 0.225 -0.303) 0.379 5.826 ( -0.035 0.225 0.303) 0.379 5.931 ( -0.186 -0.161 -0.200) 0.317 5.931 ( -0.186 -0.161 0.200) 0.317 6.058 ( -0.937 0.475 -0.653) 1.237 6.058 ( -0.937 0.475 0.653) 1.237 6.131 ( 0.112 0.201 -0.381) 0.445 6.131 ( 0.112 0.201 0.381) 0.445 ======================= Grid point 62 (22/27) ======================= q-point: ( 0.20 0.20 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 4.097 -0.000 -6.170) 7.407 0.520 ( 4.097 -0.000 6.170) 7.407 0.604 ( 5.360 -0.000 -6.245) 8.230 0.604 ( 5.360 -0.000 6.245) 8.230 0.760 ( -6.797 0.000 -2.207) 7.147 0.760 ( -6.797 0.000 2.207) 7.147 0.879 ( 7.662 -0.000 -0.454) 7.675 0.879 ( 7.662 -0.000 0.454) 7.675 0.968 ( -3.049 0.000 -0.179) 3.054 0.968 ( -3.049 0.000 0.179) 3.054 1.023 ( -2.980 0.000 -0.234) 2.989 1.023 ( -2.980 0.000 0.234) 2.989 1.666 ( 0.520 -0.000 -1.308) 1.408 1.666 ( 0.520 -0.000 1.308) 1.408 1.670 ( 1.108 -0.000 -1.401) 1.786 1.670 ( 1.108 -0.000 1.401) 1.786 1.732 ( -0.394 0.000 -2.223) 2.258 1.732 ( -0.394 0.000 2.223) 2.258 1.783 ( -0.130 0.000 -0.158) 0.204 1.783 ( -0.130 0.000 0.158) 0.204 1.999 ( 3.154 -0.000 -2.506) 4.028 1.999 ( 3.154 -0.000 2.506) 4.028 2.056 ( -3.206 0.000 -2.195) 3.885 2.056 ( -3.206 0.000 2.195) 3.885 2.203 ( -0.232 0.000 -0.168) 0.287 2.203 ( -0.232 0.000 0.168) 0.287 2.211 ( 0.301 -0.000 -0.122) 0.325 2.211 ( 0.301 -0.000 0.122) 0.325 2.344 ( 0.132 -0.000 -0.013) 0.133 2.344 ( 0.132 -0.000 0.013) 0.133 2.356 ( -0.463 0.000 -0.114) 0.477 2.356 ( -0.463 0.000 0.114) 0.477 2.371 ( 0.172 -0.000 -1.146) 1.159 2.371 ( 0.172 -0.000 1.146) 1.159 2.386 ( 0.614 -0.000 -1.050) 1.216 2.386 ( 0.614 -0.000 1.050) 1.216 2.432 ( 0.490 -0.000 -0.128) 0.506 2.432 ( 0.490 -0.000 0.128) 0.506 2.445 ( 0.686 -0.000 -1.650) 1.787 2.445 ( 0.686 -0.000 1.650) 1.787 2.515 ( 0.736 -0.000 -2.375) 2.486 2.515 ( 0.736 -0.000 2.375) 2.486 2.559 ( -2.693 0.000 -1.990) 3.348 2.559 ( -2.693 0.000 1.990) 3.348 2.580 ( 1.002 -0.000 -1.759) 2.024 2.580 ( 1.002 -0.000 1.759) 2.024 2.627 ( 0.529 -0.000 -0.390) 0.657 2.627 ( 0.529 -0.000 0.390) 0.657 2.638 ( 0.377 -0.000 -0.820) 0.902 2.638 ( 0.377 -0.000 0.820) 0.902 2.673 ( -0.588 0.000 -0.389) 0.705 2.673 ( -0.588 0.000 0.389) 0.705 2.758 ( -1.121 0.000 -0.178) 1.135 2.758 ( -1.121 0.000 0.178) 1.135 2.767 ( 0.395 -0.000 -1.162) 1.227 2.767 ( 0.395 -0.000 1.162) 1.227 2.934 ( -0.953 0.000 -0.985) 1.370 2.934 ( -0.953 0.000 0.985) 1.370 2.984 ( -0.413 0.000 -0.559) 0.695 2.984 ( -0.413 0.000 0.559) 0.695 3.022 ( -0.924 0.000 -0.985) 1.351 3.022 ( -0.924 0.000 0.985) 1.351 3.084 ( -1.077 0.000 -0.073) 1.080 3.084 ( -1.077 0.000 0.073) 1.080 3.284 ( 0.489 -0.000 -0.475) 0.682 3.284 ( 0.489 -0.000 0.475) 0.682 3.347 ( -0.113 0.000 -0.780) 0.788 3.347 ( -0.113 0.000 0.780) 0.788 3.376 ( 2.391 -0.000 -1.608) 2.881 3.376 ( 2.391 -0.000 1.608) 2.881 3.427 ( -2.687 0.000 -2.236) 3.496 3.427 ( -2.687 0.000 2.236) 3.496 3.481 ( 0.247 -0.000 -1.318) 1.341 3.481 ( 0.247 -0.000 1.318) 1.341 3.612 ( 0.898 -0.000 -0.745) 1.166 3.612 ( 0.898 -0.000 0.745) 1.166 3.727 ( 0.275 -0.000 -0.459) 0.535 3.727 ( 0.275 -0.000 0.459) 0.535 3.765 ( 0.468 -0.000 -0.122) 0.484 3.765 ( 0.468 -0.000 0.122) 0.484 3.927 ( -0.633 0.000 -0.437) 0.769 3.927 ( -0.633 0.000 0.437) 0.769 4.237 ( -0.141 0.000 -0.398) 0.422 4.237 ( -0.141 0.000 0.398) 0.422 4.460 ( -1.119 0.000 -1.405) 1.796 4.460 ( -1.119 0.000 1.405) 1.796 4.493 ( 0.298 -0.000 -0.653) 0.718 4.493 ( 0.298 -0.000 0.653) 0.718 4.575 ( 0.053 -0.000 -0.584) 0.587 4.575 ( 0.053 -0.000 0.584) 0.587 4.638 ( 0.531 -0.000 -0.119) 0.544 4.638 ( 0.531 -0.000 0.119) 0.544 4.650 ( 0.056 -0.000 -0.034) 0.066 4.650 ( 0.056 -0.000 0.034) 0.066 4.671 ( -0.409 0.000 -0.356) 0.543 4.671 ( -0.409 0.000 0.356) 0.543 4.694 ( -0.062 0.000 -0.206) 0.215 4.694 ( -0.062 0.000 0.206) 0.215 4.726 ( 0.081 -0.000 -0.144) 0.165 4.726 ( 0.081 -0.000 0.144) 0.165 5.388 ( -0.173 0.000 -0.203) 0.266 5.388 ( -0.173 0.000 0.203) 0.266 5.412 ( 0.173 -0.000 -0.186) 0.254 5.412 ( 0.173 -0.000 0.186) 0.254 5.542 ( 0.251 -0.000 -0.950) 0.982 5.542 ( 0.251 -0.000 0.950) 0.982 5.592 ( 1.611 -0.000 -0.057) 1.612 5.592 ( 1.611 -0.000 0.057) 1.612 5.673 ( -0.366 0.000 -0.374) 0.523 5.673 ( -0.366 0.000 0.374) 0.523 5.719 ( 0.652 -0.000 -0.345) 0.738 5.719 ( 0.652 -0.000 0.345) 0.738 5.835 ( 0.043 -0.000 -0.035) 0.055 5.835 ( 0.043 -0.000 0.035) 0.055 5.926 ( -0.022 0.000 -0.273) 0.274 5.926 ( -0.022 0.000 0.273) 0.274 6.069 ( -1.368 0.000 -1.205) 1.823 6.069 ( -1.368 0.000 1.205) 1.823 6.133 ( -0.596 0.000 -0.248) 0.645 6.133 ( -0.596 0.000 0.248) 0.645 ======================= Grid point 64 (23/27) ======================= q-point: ( 0.40 0.20 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.785 1.302 -0.890) 1.762 0.533 ( -0.785 1.302 0.890) 1.762 0.670 ( 0.113 0.903 -2.385) 2.553 0.670 ( 0.113 0.903 2.385) 2.553 0.718 ( 4.142 -0.822 -1.083) 4.359 0.718 ( 4.142 -0.822 1.083) 4.359 0.905 ( -5.579 -0.104 -4.859) 7.399 0.905 ( -5.579 -0.104 4.859) 7.399 0.957 ( 0.057 -0.085 -2.313) 2.315 0.957 ( 0.057 -0.085 2.313) 2.315 1.006 ( 3.389 -0.414 -0.673) 3.480 1.006 ( 3.389 -0.414 0.673) 3.480 1.677 ( 1.372 0.553 -0.595) 1.594 1.677 ( 1.372 0.553 0.595) 1.594 1.690 ( 0.712 0.020 -0.449) 0.842 1.690 ( 0.712 0.020 0.449) 0.842 1.721 ( -0.407 -0.218 -0.473) 0.660 1.721 ( -0.407 -0.218 0.473) 0.660 1.784 ( 0.122 -0.033 -0.226) 0.259 1.784 ( 0.122 -0.033 0.226) 0.259 2.007 ( -3.367 0.158 -2.528) 4.213 2.007 ( -3.367 0.158 2.528) 4.213 2.043 ( 2.826 -0.122 -2.526) 3.792 2.043 ( 2.826 -0.122 2.526) 3.792 2.200 ( -0.145 -0.047 -0.339) 0.371 2.200 ( -0.145 -0.047 0.339) 0.371 2.216 ( 0.189 -0.076 -0.190) 0.278 2.216 ( 0.189 -0.076 0.190) 0.278 2.332 ( -1.265 0.026 -0.362) 1.316 2.332 ( -1.265 0.026 0.362) 1.316 2.356 ( 0.112 -0.258 -0.500) 0.574 2.356 ( 0.112 -0.258 0.500) 0.574 2.375 ( 0.207 0.037 -1.120) 1.139 2.375 ( 0.207 0.037 1.120) 1.139 2.389 ( 0.024 -0.366 -1.315) 1.365 2.389 ( 0.024 -0.366 1.315) 1.365 2.424 ( -1.003 0.640 -0.531) 1.303 2.424 ( -1.003 0.640 0.531) 1.303 2.451 ( -0.650 -0.069 -1.419) 1.562 2.451 ( -0.650 -0.069 1.419) 1.562 2.523 ( -1.722 0.146 -2.850) 3.333 2.523 ( -1.722 0.146 2.850) 3.333 2.539 ( 2.469 -0.190 -2.645) 3.623 2.539 ( 2.469 -0.190 2.645) 3.623 2.598 ( 0.940 -0.257 -0.775) 1.245 2.598 ( 0.940 -0.257 0.775) 1.245 2.624 ( 0.604 0.940 -0.837) 1.396 2.624 ( 0.604 0.940 0.837) 1.396 2.651 ( -0.006 -0.355 -0.587) 0.686 2.651 ( -0.006 -0.355 0.587) 0.686 2.662 ( -0.407 0.011 -0.588) 0.715 2.662 ( -0.407 0.011 0.588) 0.715 2.751 ( -0.127 -0.191 -1.396) 1.415 2.751 ( -0.127 -0.191 1.396) 1.415 2.770 ( 0.040 0.067 -0.218) 0.232 2.770 ( 0.040 0.067 0.218) 0.232 2.927 ( 0.221 0.060 -0.600) 0.642 2.927 ( 0.221 0.060 0.600) 0.642 2.985 ( 0.406 -0.076 -0.246) 0.481 2.985 ( 0.406 -0.076 0.246) 0.481 3.011 ( -0.370 -0.046 -0.406) 0.551 3.011 ( -0.370 -0.046 0.406) 0.551 3.073 ( -1.163 -0.666 -0.665) 1.496 3.073 ( -1.163 -0.666 0.665) 1.496 3.282 ( -0.583 0.240 -0.370) 0.731 3.282 ( -0.583 0.240 0.370) 0.731 3.343 ( -0.578 0.030 -0.649) 0.869 3.343 ( -0.578 0.030 0.649) 0.869 3.375 ( -2.005 -0.131 -1.813) 2.706 3.375 ( -2.005 -0.131 1.813) 2.706 3.433 ( 3.194 0.063 -2.431) 4.015 3.433 ( 3.194 0.063 2.431) 4.015 3.487 ( 0.587 0.148 -0.043) 0.607 3.487 ( 0.587 0.148 0.043) 0.607 3.613 ( -0.793 0.052 -0.439) 0.908 3.613 ( -0.793 0.052 0.439) 0.908 3.727 ( -0.175 0.053 -0.762) 0.784 3.727 ( -0.175 0.053 0.762) 0.784 3.772 ( 0.303 -0.048 -0.062) 0.313 3.772 ( 0.303 -0.048 0.062) 0.313 3.921 ( -0.189 -0.064 -0.370) 0.420 3.921 ( -0.189 -0.064 0.370) 0.420 4.234 ( -0.188 -0.033 -0.124) 0.228 4.234 ( -0.188 -0.033 0.124) 0.228 4.446 ( -1.220 -0.418 -1.197) 1.760 4.446 ( -1.220 -0.418 1.197) 1.760 4.500 ( 0.987 0.384 -1.446) 1.793 4.500 ( 0.987 0.384 1.446) 1.793 4.576 ( -0.187 -0.282 -0.912) 0.973 4.576 ( -0.187 -0.282 0.912) 0.973 4.636 ( -0.633 0.082 -0.108) 0.647 4.636 ( -0.633 0.082 0.108) 0.647 4.651 ( 0.303 0.265 -0.524) 0.661 4.651 ( 0.303 0.265 0.524) 0.661 4.669 ( 0.166 -0.016 -0.209) 0.267 4.669 ( 0.166 -0.016 0.209) 0.267 4.692 ( -0.157 -0.015 -0.110) 0.192 4.692 ( -0.157 -0.015 0.110) 0.192 4.727 ( 0.068 0.010 -0.050) 0.086 4.727 ( 0.068 0.010 0.050) 0.086 5.386 ( -0.082 -0.085 -0.284) 0.308 5.386 ( -0.082 -0.085 0.284) 0.308 5.413 ( -0.027 0.008 -0.217) 0.219 5.413 ( -0.027 0.008 0.217) 0.219 5.545 ( 1.113 0.810 -0.241) 1.397 5.545 ( 1.113 0.810 0.241) 1.397 5.616 ( 0.797 -0.385 -0.248) 0.920 5.616 ( 0.797 -0.385 0.248) 0.920 5.674 ( 0.034 -0.405 -0.330) 0.524 5.674 ( 0.034 -0.405 0.330) 0.524 5.719 ( -0.829 -0.142 -0.877) 1.215 5.719 ( -0.829 -0.142 0.877) 1.215 5.832 ( 0.093 0.421 -0.512) 0.669 5.832 ( 0.093 0.421 0.512) 0.669 5.929 ( 0.256 -0.183 -0.225) 0.387 5.929 ( 0.256 -0.183 0.225) 0.387 6.055 ( -0.154 0.146 -0.414) 0.465 6.055 ( -0.154 0.146 0.414) 0.465 6.123 ( -1.031 -0.263 -0.531) 1.190 6.123 ( -1.031 -0.263 0.531) 1.190 ======================= Grid point 66 (24/27) ======================= q-point: (-0.40 0.20 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -1.889 2.201 -3.082) 4.232 0.486 ( -1.889 2.201 3.082) 4.232 0.623 ( -2.168 2.221 -4.917) 5.815 0.623 ( -2.168 2.221 4.917) 5.815 0.810 ( 2.865 -1.356 -5.513) 6.359 0.810 ( 2.865 -1.356 5.513) 6.359 0.838 ( -1.080 0.777 -2.304) 2.660 0.838 ( -1.080 0.777 2.304) 2.660 0.951 ( -0.839 -1.114 -1.830) 2.301 0.951 ( -0.839 -1.114 1.830) 2.301 1.057 ( 1.923 -0.039 -0.439) 1.973 1.057 ( 1.923 -0.039 0.439) 1.973 1.668 ( -1.079 0.322 -1.584) 1.943 1.668 ( -1.079 0.322 1.584) 1.943 1.701 ( 2.343 0.999 -0.756) 2.657 1.701 ( 2.343 0.999 0.756) 2.657 1.729 ( 0.184 -0.006 -2.489) 2.496 1.729 ( 0.184 -0.006 2.489) 2.496 1.784 ( -0.268 -0.048 -0.815) 0.859 1.784 ( -0.268 -0.048 0.815) 0.859 1.963 ( -2.489 0.116 -2.743) 3.706 1.963 ( -2.489 0.116 2.743) 3.706 2.082 ( 2.355 -0.331 -2.137) 3.198 2.082 ( 2.355 -0.331 2.137) 3.198 2.199 ( -0.352 -0.289 -0.446) 0.638 2.199 ( -0.352 -0.289 0.446) 0.638 2.215 ( -0.150 0.175 -0.372) 0.437 2.215 ( -0.150 0.175 0.372) 0.437 2.317 ( -1.382 -0.233 -0.189) 1.415 2.317 ( -1.382 -0.233 0.189) 1.415 2.361 ( 0.393 0.028 -1.343) 1.399 2.361 ( 0.393 0.028 1.343) 1.399 2.372 ( -0.365 0.076 -1.596) 1.639 2.372 ( -0.365 0.076 1.596) 1.639 2.394 ( -1.013 0.777 -0.531) 1.383 2.394 ( -1.013 0.777 0.531) 1.383 2.406 ( 0.523 -0.866 -0.943) 1.383 2.406 ( 0.523 -0.866 0.943) 1.383 2.439 ( -0.993 -0.216 -1.175) 1.553 2.439 ( -0.993 -0.216 1.175) 1.553 2.509 ( -0.338 0.201 -2.451) 2.482 2.509 ( -0.338 0.201 2.451) 2.482 2.571 ( 1.598 0.053 -1.006) 1.889 2.571 ( 1.598 0.053 1.006) 1.889 2.604 ( -0.426 -0.140 -0.282) 0.530 2.604 ( -0.426 -0.140 0.282) 0.530 2.622 ( 0.917 1.027 -1.178) 1.812 2.622 ( 0.917 1.027 1.178) 1.812 2.643 ( -0.247 0.031 -0.892) 0.926 2.643 ( -0.247 0.031 0.892) 0.926 2.669 ( 0.197 -0.338 -0.655) 0.763 2.669 ( 0.197 -0.338 0.655) 0.763 2.759 ( 0.477 -0.519 -2.237) 2.346 2.759 ( 0.477 -0.519 2.237) 2.346 2.767 ( -0.168 -0.006 -0.134) 0.215 2.767 ( -0.168 -0.006 0.134) 0.215 2.939 ( 1.147 -0.069 -1.925) 2.241 2.939 ( 1.147 -0.069 1.925) 2.241 2.993 ( 0.481 -0.167 -0.418) 0.659 2.993 ( 0.481 -0.167 0.418) 0.659 3.016 ( 0.494 -0.543 -0.267) 0.781 3.016 ( 0.494 -0.543 0.267) 0.781 3.069 ( -1.192 -1.000 -1.161) 1.941 3.069 ( -1.192 -1.000 1.161) 1.941 3.267 ( -0.975 0.022 -1.013) 1.406 3.267 ( -0.975 0.022 1.013) 1.406 3.331 ( -1.092 -0.288 -0.862) 1.420 3.331 ( -1.092 -0.288 0.862) 1.420 3.362 ( -0.219 0.073 -0.644) 0.684 3.362 ( -0.219 0.073 0.644) 0.684 3.468 ( 1.556 0.499 -1.801) 2.432 3.468 ( 1.556 0.499 1.801) 2.432 3.498 ( 2.019 0.104 -1.952) 2.810 3.498 ( 2.019 0.104 1.952) 2.810 3.591 ( -2.102 0.108 -1.500) 2.584 3.591 ( -2.102 0.108 1.500) 2.584 3.722 ( -0.311 0.076 -1.707) 1.736 3.722 ( -0.311 0.076 1.707) 1.736 3.772 ( -0.004 0.260 -0.291) 0.390 3.772 ( -0.004 0.260 0.291) 0.390 3.925 ( 0.235 -0.344 -0.139) 0.439 3.925 ( 0.235 -0.344 0.139) 0.439 4.234 ( -0.089 -0.148 -0.595) 0.620 4.234 ( -0.089 -0.148 0.595) 0.620 4.441 ( -0.741 -0.800 -0.800) 1.352 4.441 ( -0.741 -0.800 0.800) 1.352 4.508 ( 1.013 0.371 -1.955) 2.233 4.508 ( 1.013 0.371 1.955) 2.233 4.574 ( -0.437 0.041 -1.156) 1.236 4.574 ( -0.437 0.041 1.156) 1.236 4.628 ( -0.591 -0.436 -0.146) 0.749 4.628 ( -0.591 -0.436 0.146) 0.749 4.650 ( 0.257 0.494 -0.550) 0.783 4.650 ( 0.257 0.494 0.550) 0.783 4.674 ( 0.334 -0.065 -0.404) 0.528 4.674 ( 0.334 -0.065 0.404) 0.528 4.691 ( -0.152 -0.131 -0.421) 0.467 4.691 ( -0.152 -0.131 0.421) 0.467 4.727 ( 0.018 0.062 -0.058) 0.087 4.727 ( 0.018 0.062 0.058) 0.087 5.388 ( 0.052 -0.147 -0.726) 0.743 5.388 ( 0.052 -0.147 0.726) 0.743 5.411 ( -0.143 0.083 -0.241) 0.292 5.411 ( -0.143 0.083 0.241) 0.292 5.552 ( 1.664 0.860 -0.467) 1.931 5.552 ( 1.664 0.860 0.467) 1.931 5.612 ( -0.977 0.754 -0.586) 1.366 5.612 ( -0.977 0.754 0.586) 1.366 5.681 ( 0.325 -0.185 -0.567) 0.680 5.681 ( 0.325 -0.185 0.567) 0.680 5.705 ( -1.414 -0.170 -1.439) 2.024 5.705 ( -1.414 -0.170 1.439) 2.024 5.828 ( 0.084 0.285 -0.778) 0.833 5.828 ( 0.084 0.285 0.778) 0.833 5.936 ( 0.319 -0.125 -0.144) 0.372 5.936 ( 0.319 -0.125 0.144) 0.372 6.067 ( 1.389 -0.526 -1.000) 1.791 6.067 ( 1.389 -0.526 1.000) 1.791 6.115 ( -1.252 -0.743 -1.320) 1.965 6.115 ( -1.252 -0.743 1.320) 1.965 ======================= Grid point 68 (25/27) ======================= q-point: (-0.20 0.20 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 1.562 -6.440) 6.627 0.443 ( 0.000 1.562 6.440) 6.627 0.572 ( 0.000 2.652 -5.249) 5.881 0.572 ( 0.000 2.652 5.249) 5.881 0.780 ( 0.000 1.925 -7.828) 8.061 0.780 ( 0.000 1.925 7.828) 8.061 0.894 ( -0.000 -2.611 -5.100) 5.730 0.894 ( -0.000 -2.611 5.100) 5.730 0.961 ( -0.000 -1.192 -2.010) 2.337 0.961 ( -0.000 -1.192 2.010) 2.337 1.058 ( 0.000 1.066 -4.633) 4.754 1.058 ( 0.000 1.066 4.633) 4.754 1.659 ( -0.000 -0.028 -1.447) 1.447 1.659 ( -0.000 -0.028 1.447) 1.447 1.708 ( 0.000 1.331 -1.029) 1.683 1.708 ( 0.000 1.331 1.029) 1.683 1.722 ( 0.000 0.202 -2.819) 2.826 1.722 ( 0.000 0.202 2.819) 2.826 1.781 ( -0.000 -0.107 -1.653) 1.657 1.781 ( -0.000 -0.107 1.653) 1.657 1.944 ( 0.000 0.062 -2.906) 2.907 1.944 ( 0.000 0.062 2.906) 2.907 2.106 ( -0.000 -0.468 -1.521) 1.591 2.106 ( -0.000 -0.468 1.521) 1.591 2.202 ( -0.000 -0.517 -0.685) 0.858 2.202 ( -0.000 -0.517 0.685) 0.858 2.210 ( 0.000 0.399 -0.632) 0.747 2.210 ( 0.000 0.399 0.632) 0.747 2.304 ( 0.000 0.133 -0.334) 0.359 2.304 ( 0.000 0.133 0.334) 0.359 2.360 ( 0.000 0.494 -1.092) 1.198 2.360 ( 0.000 0.494 1.092) 1.198 2.370 ( 0.000 0.074 -0.945) 0.947 2.370 ( 0.000 0.074 0.945) 0.947 2.379 ( -0.000 -0.079 -1.582) 1.584 2.379 ( -0.000 -0.079 1.582) 1.584 2.424 ( -0.000 -0.708 -1.458) 1.620 2.424 ( -0.000 -0.708 1.458) 1.620 2.436 ( -0.000 -0.425 -1.029) 1.113 2.436 ( -0.000 -0.425 1.029) 1.113 2.503 ( 0.000 0.305 -1.990) 2.014 2.503 ( 0.000 0.305 1.990) 2.014 2.580 ( -0.000 -0.010 -1.406) 1.406 2.580 ( -0.000 -0.010 1.406) 1.406 2.601 ( -0.000 -0.063 -1.395) 1.396 2.601 ( -0.000 -0.063 1.395) 1.396 2.613 ( 0.000 1.037 -1.925) 2.187 2.613 ( 0.000 1.037 1.925) 2.187 2.647 ( -0.000 -0.224 -1.201) 1.221 2.647 ( -0.000 -0.224 1.201) 1.221 2.673 ( -0.000 -0.195 -1.349) 1.363 2.673 ( -0.000 -0.195 1.349) 1.363 2.759 ( 0.000 0.224 -1.083) 1.106 2.759 ( 0.000 0.224 1.083) 1.106 2.778 ( -0.000 -0.768 -1.609) 1.782 2.778 ( -0.000 -0.768 1.609) 1.782 2.947 ( 0.000 0.071 -2.422) 2.423 2.947 ( 0.000 0.071 2.422) 2.423 3.001 ( -0.000 -0.344 -0.436) 0.556 3.001 ( -0.000 -0.344 0.436) 0.556 3.031 ( -0.000 -0.585 -1.049) 1.201 3.031 ( -0.000 -0.585 1.049) 1.201 3.075 ( -0.000 -1.344 -1.271) 1.850 3.075 ( -0.000 -1.344 1.271) 1.850 3.262 ( -0.000 -0.198 -1.484) 1.497 3.262 ( -0.000 -0.198 1.484) 1.497 3.328 ( -0.000 -0.386 -0.258) 0.464 3.328 ( -0.000 -0.386 0.258) 0.464 3.359 ( 0.000 0.244 -0.735) 0.774 3.359 ( 0.000 0.244 0.735) 0.774 3.464 ( 0.000 0.769 -1.761) 1.922 3.464 ( 0.000 0.769 1.761) 1.922 3.525 ( -0.000 -0.188 -2.831) 2.837 3.525 ( -0.000 -0.188 2.831) 2.837 3.566 ( 0.000 0.225 -2.097) 2.109 3.566 ( 0.000 0.225 2.097) 2.109 3.719 ( 0.000 0.060 -2.063) 2.064 3.719 ( 0.000 0.060 2.063) 2.064 3.767 ( 0.000 0.425 -0.361) 0.558 3.767 ( 0.000 0.425 0.361) 0.558 3.932 ( -0.000 -0.365 -0.212) 0.422 3.932 ( -0.000 -0.365 0.212) 0.422 4.235 ( -0.000 -0.175 -0.820) 0.838 4.235 ( -0.000 -0.175 0.820) 0.838 4.447 ( -0.000 -0.871 -0.617) 1.067 4.447 ( -0.000 -0.871 0.617) 1.067 4.514 ( -0.000 -0.009 -2.194) 2.194 4.514 ( -0.000 -0.009 2.194) 2.194 4.566 ( 0.000 0.310 -1.297) 1.333 4.566 ( 0.000 0.310 1.297) 1.333 4.632 ( -0.000 -0.410 -0.107) 0.424 4.632 ( -0.000 -0.410 0.107) 0.424 4.644 ( 0.000 0.414 -0.485) 0.638 4.644 ( 0.000 0.414 0.485) 0.638 4.677 ( -0.000 -0.017 -0.395) 0.396 4.677 ( -0.000 -0.017 0.395) 0.396 4.692 ( -0.000 -0.224 -0.536) 0.581 4.692 ( -0.000 -0.224 0.536) 0.581 4.726 ( 0.000 0.085 -0.141) 0.165 4.726 ( 0.000 0.085 0.141) 0.165 5.390 ( -0.000 -0.089 -0.891) 0.896 5.390 ( -0.000 -0.089 0.891) 0.896 5.408 ( 0.000 0.157 -0.285) 0.326 5.408 ( 0.000 0.157 0.285) 0.326 5.557 ( 0.000 0.718 -1.184) 1.384 5.557 ( 0.000 0.718 1.184) 1.384 5.585 ( 0.000 1.159 -0.681) 1.344 5.585 ( 0.000 1.159 0.681) 1.344 5.689 ( -0.000 -0.028 -1.779) 1.779 5.689 ( -0.000 -0.028 1.779) 1.779 5.691 ( 0.000 0.013 -0.474) 0.474 5.691 ( 0.000 0.013 0.474) 0.474 5.827 ( -0.000 -0.126 -0.831) 0.841 5.827 ( -0.000 -0.126 0.831) 0.841 5.938 ( 0.000 0.193 -0.194) 0.274 5.938 ( 0.000 0.193 0.194) 0.274 6.089 ( -0.000 -0.455 -1.469) 1.538 6.089 ( -0.000 -0.455 1.469) 1.538 6.117 ( -0.000 -1.262 -1.615) 2.050 6.117 ( -0.000 -1.262 1.615) 2.050 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.40 0.40 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -0.623 0.000 -0.158) 0.642 0.529 ( -0.623 0.000 0.158) 0.642 0.657 ( -2.614 0.000 -2.526) 3.636 0.657 ( -2.614 0.000 2.526) 3.636 0.784 ( 4.268 -0.000 -5.267) 6.779 0.784 ( 4.268 -0.000 5.267) 6.779 0.848 ( -1.930 0.000 -0.609) 2.024 0.848 ( -1.930 0.000 0.609) 2.024 0.936 ( -1.435 0.000 -1.707) 2.230 0.936 ( -1.435 0.000 1.707) 2.230 1.054 ( 2.593 -0.000 -0.117) 2.596 1.054 ( 2.593 -0.000 0.117) 2.596 1.674 ( -1.253 0.000 -1.755) 2.157 1.674 ( -1.253 0.000 1.755) 2.157 1.721 ( 1.480 -0.000 -1.218) 1.917 1.721 ( 1.480 -0.000 1.218) 1.917 1.725 ( 1.941 -0.000 -2.474) 3.144 1.725 ( 1.941 -0.000 2.474) 3.144 1.783 ( -0.343 0.000 -0.696) 0.775 1.783 ( -0.343 0.000 0.696) 0.775 1.965 ( -2.621 0.000 -2.724) 3.780 1.965 ( -2.621 0.000 2.724) 3.780 2.078 ( 2.313 -0.000 -2.467) 3.382 2.078 ( 2.313 -0.000 2.467) 3.382 2.194 ( -0.707 0.000 -0.484) 0.857 2.194 ( -0.707 0.000 0.484) 0.857 2.217 ( 0.001 -0.000 -0.047) 0.047 2.217 ( 0.001 -0.000 0.047) 0.047 2.314 ( -1.020 0.000 -0.452) 1.115 2.314 ( -1.020 0.000 0.452) 1.115 2.357 ( 0.085 -0.000 -2.114) 2.115 2.357 ( 0.085 -0.000 2.114) 2.115 2.380 ( 0.542 -0.000 -1.660) 1.747 2.380 ( 0.542 -0.000 1.660) 1.747 2.386 ( 0.054 -0.000 -1.866) 1.867 2.386 ( 0.054 -0.000 1.866) 1.867 2.414 ( -0.926 0.000 -0.261) 0.962 2.414 ( -0.926 0.000 0.261) 0.962 2.430 ( -1.919 0.000 -0.536) 1.993 2.430 ( -1.919 0.000 0.536) 1.993 2.513 ( -0.004 0.000 -2.978) 2.978 2.513 ( -0.004 0.000 2.978) 2.978 2.572 ( 2.019 -0.000 -1.555) 2.548 2.572 ( 2.019 -0.000 1.555) 2.548 2.602 ( -0.293 0.000 -0.355) 0.460 2.602 ( -0.293 0.000 0.355) 0.460 2.637 ( 0.184 -0.000 -0.197) 0.269 2.637 ( 0.184 -0.000 0.197) 0.269 2.651 ( 0.440 -0.000 -0.788) 0.903 2.651 ( 0.440 -0.000 0.788) 0.903 2.659 ( 0.075 -0.000 -0.351) 0.359 2.659 ( 0.075 -0.000 0.351) 0.359 2.748 ( 0.035 -0.000 -1.890) 1.890 2.748 ( 0.035 -0.000 1.890) 1.890 2.768 ( -0.277 0.000 -0.994) 1.031 2.768 ( -0.277 0.000 0.994) 1.031 2.939 ( 1.319 -0.000 -1.937) 2.343 2.939 ( 1.319 -0.000 1.937) 2.343 2.989 ( 0.149 -0.000 -0.179) 0.233 2.989 ( 0.149 -0.000 0.179) 0.233 3.007 ( -0.017 0.000 -0.294) 0.294 3.007 ( -0.017 0.000 0.294) 0.294 3.053 ( -0.946 0.000 -1.425) 1.711 3.053 ( -0.946 0.000 1.425) 1.711 3.269 ( -1.272 0.000 -1.043) 1.645 3.269 ( -1.272 0.000 1.043) 1.645 3.327 ( -1.221 0.000 -1.199) 1.711 3.327 ( -1.221 0.000 1.199) 1.711 3.362 ( -0.128 0.000 -0.258) 0.288 3.362 ( -0.128 0.000 0.258) 0.288 3.475 ( 2.245 -0.000 -2.233) 3.167 3.475 ( 2.245 -0.000 2.233) 3.167 3.500 ( 1.440 -0.000 -1.292) 1.935 3.500 ( 1.440 -0.000 1.292) 1.935 3.594 ( -1.962 0.000 -1.293) 2.350 3.594 ( -1.962 0.000 1.293) 2.350 3.724 ( -0.264 0.000 -1.794) 1.813 3.724 ( -0.264 0.000 1.794) 1.813 3.775 ( 0.195 -0.000 -0.044) 0.200 3.775 ( 0.195 -0.000 0.044) 0.200 3.919 ( 0.040 -0.000 -0.486) 0.488 3.919 ( 0.040 -0.000 0.486) 0.488 4.231 ( -0.170 0.000 -0.509) 0.537 4.231 ( -0.170 0.000 0.509) 0.537 4.428 ( -0.797 0.000 -0.926) 1.221 4.428 ( -0.797 0.000 0.926) 1.221 4.515 ( 0.745 -0.000 -1.926) 2.065 4.515 ( 0.745 -0.000 1.926) 2.065 4.573 ( 0.125 -0.000 -1.534) 1.539 4.573 ( 0.125 -0.000 1.534) 1.539 4.623 ( -1.072 0.000 -0.148) 1.082 4.623 ( -1.072 0.000 0.148) 1.082 4.657 ( 0.192 -0.000 -0.778) 0.801 4.657 ( 0.192 -0.000 0.778) 0.801 4.673 ( 0.345 -0.000 -0.397) 0.526 4.673 ( 0.345 -0.000 0.397) 0.526 4.689 ( -0.213 0.000 -0.397) 0.451 4.689 ( -0.213 0.000 0.397) 0.451 4.728 ( 0.053 -0.000 -0.010) 0.054 4.728 ( 0.053 -0.000 0.010) 0.054 5.384 ( -0.047 0.000 -0.659) 0.661 5.384 ( -0.047 0.000 0.659) 0.661 5.412 ( -0.069 0.000 -0.267) 0.276 5.412 ( -0.069 0.000 0.267) 0.276 5.571 ( 1.697 -0.000 -0.285) 1.721 5.571 ( 1.697 -0.000 0.285) 1.721 5.621 ( -0.071 0.000 -0.983) 0.985 5.621 ( -0.071 0.000 0.983) 0.985 5.674 ( 0.538 -0.000 -0.551) 0.770 5.674 ( 0.538 -0.000 0.551) 0.770 5.701 ( -1.477 0.000 -1.348) 1.999 5.701 ( -1.477 0.000 1.348) 1.999 5.836 ( 0.064 -0.000 -0.817) 0.819 5.836 ( 0.064 -0.000 0.817) 0.819 5.930 ( 0.117 -0.000 -0.190) 0.223 5.930 ( 0.117 -0.000 0.190) 0.223 6.061 ( 0.980 -0.000 -0.867) 1.308 6.061 ( 0.980 -0.000 0.867) 1.308 6.103 ( -1.591 0.000 -1.264) 2.032 6.103 ( -1.591 0.000 1.264) 2.032 ======================= Grid point 76 (27/27) ======================= q-point: (-0.40 0.40 -0.50) 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 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 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 2.369 -0.471) 2.415 0.511 ( 0.000 2.369 0.471) 2.415 0.625 ( 0.000 0.915 -1.807) 2.026 0.625 ( 0.000 0.915 1.807) 2.026 0.806 ( 0.000 0.003 -5.932) 5.932 0.806 ( 0.000 0.003 5.932) 5.932 0.851 ( -0.000 -0.562 -3.935) 3.975 0.851 ( -0.000 -0.562 3.935) 3.975 0.932 ( -0.000 -0.665 -0.500) 0.832 0.932 ( -0.000 -0.665 0.500) 0.832 1.069 ( 0.000 0.022 -2.210) 2.211 1.069 ( 0.000 0.022 2.210) 2.211 1.663 ( 0.000 0.169 -1.874) 1.881 1.663 ( 0.000 0.169 1.874) 1.881 1.728 ( 0.000 0.146 -3.642) 3.645 1.728 ( 0.000 0.146 3.642) 3.645 1.740 ( 0.000 0.769 -0.237) 0.805 1.740 ( 0.000 0.769 0.237) 0.805 1.778 ( -0.000 -0.092 -1.484) 1.486 1.778 ( -0.000 -0.092 1.484) 1.486 1.946 ( 0.000 0.041 -2.884) 2.884 1.946 ( 0.000 0.041 2.884) 2.884 2.097 ( -0.000 -0.167 -2.279) 2.285 2.097 ( -0.000 -0.167 2.279) 2.285 2.189 ( -0.000 -0.314 -0.414) 0.520 2.189 ( -0.000 -0.314 0.414) 0.520 2.216 ( 0.000 0.083 -0.437) 0.445 2.216 ( 0.000 0.083 0.437) 0.445 2.307 ( 0.000 0.054 -0.499) 0.502 2.307 ( 0.000 0.054 0.499) 0.502 2.359 ( -0.000 -0.367 -2.665) 2.690 2.359 ( -0.000 -0.367 2.665) 2.690 2.377 ( 0.000 0.677 -0.687) 0.965 2.377 ( 0.000 0.677 0.687) 0.965 2.397 ( 0.000 0.939 -0.204) 0.961 2.397 ( 0.000 0.939 0.204) 0.961 2.399 ( -0.000 -0.970 -0.892) 1.318 2.399 ( -0.000 -0.970 0.892) 1.318 2.422 ( -0.000 -0.683 -0.890) 1.121 2.422 ( -0.000 -0.683 0.890) 1.121 2.513 ( 0.000 0.291 -3.138) 3.151 2.513 ( 0.000 0.291 3.138) 3.151 2.582 ( 0.000 0.114 -0.958) 0.964 2.582 ( 0.000 0.114 0.958) 0.964 2.600 ( -0.000 -0.016 -1.485) 1.486 2.600 ( -0.000 -0.016 1.485) 1.486 2.641 ( -0.000 -0.144 -0.327) 0.358 2.641 ( -0.000 -0.144 0.327) 0.358 2.644 ( 0.000 1.056 -1.612) 1.927 2.644 ( 0.000 1.056 1.612) 1.927 2.665 ( -0.000 -0.390 -0.692) 0.794 2.665 ( -0.000 -0.390 0.692) 0.794 2.754 ( -0.000 -0.727 -1.516) 1.681 2.754 ( -0.000 -0.727 1.516) 1.681 2.765 ( 0.000 0.120 -1.670) 1.675 2.765 ( 0.000 0.120 1.670) 1.675 2.950 ( 0.000 0.115 -2.444) 2.446 2.950 ( 0.000 0.115 2.444) 2.446 2.991 ( -0.000 -0.343 -0.237) 0.417 2.991 ( -0.000 -0.343 0.237) 0.417 3.012 ( -0.000 -0.564 -0.066) 0.567 3.012 ( -0.000 -0.564 0.066) 0.567 3.049 ( -0.000 -0.407 -1.768) 1.814 3.049 ( -0.000 -0.407 1.768) 1.814 3.259 ( -0.000 -0.014 -1.473) 1.473 3.259 ( -0.000 -0.014 1.473) 1.473 3.320 ( -0.000 -0.168 -0.784) 0.802 3.320 ( -0.000 -0.168 0.784) 0.802 3.362 ( -0.000 -0.007 -0.345) 0.345 3.362 ( -0.000 -0.007 0.345) 0.345 3.483 ( 0.000 0.450 -1.414) 1.484 3.483 ( 0.000 0.450 1.414) 1.484 3.520 ( -0.000 -0.118 -2.560) 2.563 3.520 ( -0.000 -0.118 2.560) 2.563 3.572 ( 0.000 0.190 -1.660) 1.671 3.572 ( 0.000 0.190 1.660) 1.671 3.722 ( 0.000 0.091 -2.144) 2.146 3.722 ( 0.000 0.091 2.144) 2.146 3.775 ( 0.000 0.167 -0.199) 0.260 3.775 ( 0.000 0.167 0.199) 0.260 3.922 ( -0.000 -0.278 -0.393) 0.481 3.922 ( -0.000 -0.278 0.393) 0.481 4.231 ( -0.000 -0.112 -0.690) 0.699 4.231 ( -0.000 -0.112 0.690) 0.699 4.426 ( -0.000 -0.496 -0.784) 0.927 4.426 ( -0.000 -0.496 0.784) 0.927 4.519 ( 0.000 0.188 -2.102) 2.110 4.519 ( 0.000 0.188 2.102) 2.110 4.574 ( 0.000 0.185 -1.825) 1.835 4.574 ( 0.000 0.185 1.825) 1.835 4.616 ( -0.000 -0.369 -0.136) 0.393 4.616 ( -0.000 -0.369 0.136) 0.393 4.657 ( 0.000 0.221 -0.769) 0.800 4.657 ( 0.000 0.221 0.769) 0.800 4.676 ( -0.000 -0.033 -0.355) 0.357 4.676 ( -0.000 -0.033 0.355) 0.357 4.688 ( -0.000 -0.054 -0.596) 0.599 4.688 ( -0.000 -0.054 0.596) 0.599 4.728 ( 0.000 0.045 -0.031) 0.054 4.728 ( 0.000 0.045 0.031) 0.054 5.386 ( -0.000 -0.182 -0.850) 0.870 5.386 ( -0.000 -0.182 0.850) 0.870 5.411 ( 0.000 0.061 -0.280) 0.286 5.411 ( 0.000 0.061 0.280) 0.286 5.581 ( 0.000 0.787 -0.322) 0.850 5.581 ( 0.000 0.787 0.322) 0.850 5.612 ( 0.000 0.619 -1.539) 1.659 5.612 ( 0.000 0.619 1.539) 1.659 5.685 ( -0.000 -0.340 -0.805) 0.873 5.685 ( -0.000 -0.340 0.805) 0.873 5.687 ( -0.000 -0.098 -1.216) 1.220 5.687 ( -0.000 -0.098 1.216) 1.220 5.834 ( 0.000 0.399 -0.983) 1.060 5.834 ( 0.000 0.399 0.983) 1.060 5.934 ( -0.000 -0.348 -0.297) 0.457 5.934 ( -0.000 -0.348 0.297) 0.457 6.078 ( -0.000 -0.241 -0.280) 0.370 6.078 ( -0.000 -0.241 0.280) 0.370 6.088 ( -0.000 -0.640 -3.062) 3.129 6.088 ( -0.000 -0.640 3.062) 3.129 =================== 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 3/12000 10.0 53.363 11.870 38.479 0.000 0.000 -0.000 3/12000 20.0 22.841 4.476 15.687 0.000 0.000 -0.000 3/12000 30.0 12.495 2.541 8.730 0.000 0.000 -0.000 3/12000 40.0 8.140 1.726 5.794 0.000 0.000 -0.000 3/12000 50.0 5.953 1.300 4.291 0.000 0.000 -0.000 3/12000 60.0 4.683 1.043 3.403 0.000 0.000 -0.000 3/12000 70.0 3.862 0.872 2.822 0.000 0.000 -0.000 3/12000 80.0 3.290 0.750 2.413 0.000 0.000 -0.000 3/12000 90.0 2.870 0.659 2.110 0.000 0.000 -0.000 3/12000 100.0 2.547 0.588 1.876 0.000 0.000 -0.000 3/12000 110.0 2.291 0.531 1.690 0.000 0.000 -0.000 3/12000 120.0 2.083 0.485 1.538 0.000 0.000 -0.000 3/12000 130.0 1.910 0.446 1.412 0.000 0.000 -0.000 3/12000 140.0 1.764 0.412 1.305 0.000 0.000 -0.000 3/12000 150.0 1.640 0.384 1.214 0.000 0.000 -0.000 3/12000 160.0 1.532 0.359 1.134 0.000 0.000 -0.000 3/12000 170.0 1.438 0.338 1.065 0.000 0.000 -0.000 3/12000 180.0 1.355 0.318 1.004 0.000 0.000 -0.000 3/12000 190.0 1.281 0.301 0.949 0.000 0.000 -0.000 3/12000 200.0 1.215 0.286 0.900 0.000 0.000 -0.000 3/12000 210.0 1.155 0.272 0.856 0.000 0.000 -0.000 3/12000 220.0 1.101 0.260 0.817 0.000 0.000 -0.000 3/12000 230.0 1.052 0.248 0.780 0.000 0.000 -0.000 3/12000 240.0 1.007 0.238 0.747 0.000 0.000 -0.000 3/12000 250.0 0.966 0.228 0.717 0.000 0.000 -0.000 3/12000 260.0 0.928 0.219 0.689 0.000 0.000 -0.000 3/12000 270.0 0.893 0.211 0.663 0.000 0.000 -0.000 3/12000 280.0 0.861 0.203 0.639 0.000 0.000 -0.000 3/12000 290.0 0.830 0.196 0.616 0.000 0.000 -0.000 3/12000 300.0 0.802 0.190 0.596 0.000 0.000 -0.000 3/12000 310.0 0.776 0.184 0.576 0.000 0.000 -0.000 3/12000 320.0 0.752 0.178 0.558 0.000 0.000 -0.000 3/12000 330.0 0.728 0.172 0.541 0.000 0.000 -0.000 3/12000 340.0 0.707 0.167 0.525 0.000 0.000 -0.000 3/12000 350.0 0.686 0.162 0.510 0.000 0.000 -0.000 3/12000 360.0 0.667 0.158 0.495 0.000 0.000 -0.000 3/12000 370.0 0.649 0.154 0.482 0.000 0.000 -0.000 3/12000 380.0 0.632 0.150 0.469 0.000 0.000 -0.000 3/12000 390.0 0.615 0.146 0.457 0.000 0.000 -0.000 3/12000 400.0 0.600 0.142 0.445 0.000 0.000 -0.000 3/12000 410.0 0.585 0.139 0.434 0.000 0.000 -0.000 3/12000 420.0 0.571 0.135 0.424 0.000 0.000 -0.000 3/12000 430.0 0.558 0.132 0.414 0.000 0.000 -0.000 3/12000 440.0 0.545 0.129 0.405 0.000 0.000 -0.000 3/12000 450.0 0.533 0.126 0.396 0.000 0.000 -0.000 3/12000 460.0 0.521 0.123 0.387 0.000 0.000 -0.000 3/12000 470.0 0.510 0.121 0.379 0.000 0.000 -0.000 3/12000 480.0 0.499 0.118 0.371 0.000 0.000 -0.000 3/12000 490.0 0.489 0.116 0.363 0.000 0.000 -0.000 3/12000 500.0 0.479 0.114 0.356 0.000 0.000 -0.000 3/12000 510.0 0.470 0.111 0.349 0.000 0.000 -0.000 3/12000 520.0 0.461 0.109 0.342 0.000 0.000 -0.000 3/12000 530.0 0.452 0.107 0.336 0.000 0.000 -0.000 3/12000 540.0 0.443 0.105 0.329 0.000 0.000 -0.000 3/12000 550.0 0.435 0.103 0.323 0.000 0.000 -0.000 3/12000 560.0 0.428 0.101 0.318 0.000 0.000 -0.000 3/12000 570.0 0.420 0.100 0.312 0.000 0.000 -0.000 3/12000 580.0 0.413 0.098 0.307 0.000 0.000 -0.000 3/12000 590.0 0.406 0.096 0.301 0.000 0.000 -0.000 3/12000 600.0 0.399 0.095 0.296 0.000 0.000 -0.000 3/12000 610.0 0.392 0.093 0.291 0.000 0.000 -0.000 3/12000 620.0 0.386 0.091 0.287 0.000 0.000 -0.000 3/12000 630.0 0.380 0.090 0.282 0.000 0.000 -0.000 3/12000 640.0 0.374 0.089 0.278 0.000 0.000 -0.000 3/12000 650.0 0.368 0.087 0.273 0.000 0.000 -0.000 3/12000 660.0 0.363 0.086 0.269 0.000 0.000 -0.000 3/12000 670.0 0.357 0.085 0.265 0.000 0.000 -0.000 3/12000 680.0 0.352 0.083 0.261 0.000 0.000 -0.000 3/12000 690.0 0.347 0.082 0.258 0.000 0.000 -0.000 3/12000 700.0 0.342 0.081 0.254 0.000 0.000 -0.000 3/12000 710.0 0.337 0.080 0.250 0.000 0.000 -0.000 3/12000 720.0 0.332 0.079 0.247 0.000 0.000 -0.000 3/12000 730.0 0.328 0.078 0.243 0.000 0.000 -0.000 3/12000 740.0 0.323 0.077 0.240 0.000 0.000 -0.000 3/12000 750.0 0.319 0.076 0.237 0.000 0.000 -0.000 3/12000 760.0 0.315 0.075 0.234 0.000 0.000 -0.000 3/12000 770.0 0.311 0.074 0.231 0.000 0.000 -0.000 3/12000 780.0 0.307 0.073 0.228 0.000 0.000 -0.000 3/12000 790.0 0.303 0.072 0.225 0.000 0.000 -0.000 3/12000 800.0 0.299 0.071 0.222 0.000 0.000 -0.000 3/12000 810.0 0.295 0.070 0.219 0.000 0.000 -0.000 3/12000 820.0 0.292 0.069 0.217 0.000 0.000 -0.000 3/12000 830.0 0.288 0.068 0.214 0.000 0.000 -0.000 3/12000 840.0 0.285 0.067 0.212 0.000 0.000 -0.000 3/12000 850.0 0.281 0.067 0.209 0.000 0.000 -0.000 3/12000 860.0 0.278 0.066 0.207 0.000 0.000 -0.000 3/12000 870.0 0.275 0.065 0.204 0.000 0.000 -0.000 3/12000 880.0 0.272 0.064 0.202 0.000 0.000 -0.000 3/12000 890.0 0.269 0.064 0.200 0.000 0.000 -0.000 3/12000 900.0 0.266 0.063 0.197 0.000 0.000 -0.000 3/12000 910.0 0.263 0.062 0.195 0.000 0.000 -0.000 3/12000 920.0 0.260 0.062 0.193 0.000 0.000 -0.000 3/12000 930.0 0.257 0.061 0.191 0.000 0.000 -0.000 3/12000 940.0 0.254 0.060 0.189 0.000 0.000 -0.000 3/12000 950.0 0.252 0.060 0.187 0.000 0.000 -0.000 3/12000 960.0 0.249 0.059 0.185 0.000 0.000 -0.000 3/12000 970.0 0.246 0.058 0.183 0.000 0.000 -0.000 3/12000 980.0 0.244 0.058 0.181 0.000 0.000 -0.000 3/12000 990.0 0.242 0.057 0.179 0.000 0.000 -0.000 3/12000 1000.0 0.239 0.057 0.178 0.000 0.000 -0.000 3/12000 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|