# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/6bc05688-c3ac-4966-864a-ca4faeb11a1b/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for KGe / P-43n (218) / materials id 2146](https://mdr.nims.go.jp/datasets/7799b42d-4578-42ca-b87f-215bd9891761) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 19:04:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-43n (218)Number of symmetry operations in supercell: 24------------------------------ primitive cell ------------------------------Lattice vectors: a 12.674386030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.674386030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.674386030000001Atomic positions (fractional): *1 K 0.33655804860416 0.06644445366364 0.14056643654366 39.098 2 K 0.33655804860416 0.93355554633636 0.85943356345634 39.098 3 K 0.06644445366364 0.14056643654366 0.33655804860416 39.098 4 K 0.93355554633636 0.14056643654366 0.66344195139585 39.098 5 K 0.14056643654366 0.33655804860416 0.06644445366364 39.098 6 K 0.85943356345634 0.66344195139585 0.06644445366364 39.098 7 K 0.16344195139584 0.35943356345634 0.56644445366364 39.098 8 K 0.16344195139584 0.64056643654366 0.43355554633636 39.098 9 K 0.83655804860415 0.35943356345634 0.43355554633636 39.098 10 K 0.64056643654366 0.43355554633636 0.16344195139584 39.098 11 K 0.43355554633636 0.83655804860415 0.35943356345634 39.098 12 K 0.43355554633636 0.16344195139584 0.64056643654366 39.098 13 K 0.35943356345634 0.56644445366364 0.16344195139584 39.098 14 K 0.56644445366364 0.16344195139584 0.35943356345634 39.098 15 K 0.35943356345634 0.43355554633636 0.83655804860415 39.098 *16 K 0.83365795990666 0.83365795990666 0.83365795990666 39.098 17 K 0.56644445366364 0.83655804860415 0.64056643654366 39.098 18 K 0.85943356345634 0.33655804860416 0.93355554633636 39.098 19 K 0.14056643654366 0.66344195139585 0.93355554633636 39.098 20 K 0.06644445366364 0.85943356345634 0.66344195139585 39.098 21 K 0.93355554633636 0.85943356345634 0.33655804860416 39.098 22 K 0.66344195139585 0.93355554633636 0.14056643654366 39.098 23 K 0.66344195139585 0.06644445366364 0.85943356345634 39.098 24 K 0.83655804860415 0.64056643654366 0.56644445366364 39.098 25 K 0.33365795990666 0.33365795990666 0.33365795990666 39.098 26 K 0.16634204009334 0.83365795990666 0.16634204009334 39.098 27 K 0.83365795990666 0.16634204009334 0.16634204009334 39.098 28 K 0.16634204009334 0.16634204009334 0.83365795990666 39.098 29 K 0.33365795990666 0.66634204009334 0.66634204009334 39.098 30 K 0.66634204009334 0.66634204009334 0.33365795990666 39.098 31 K 0.66634204009334 0.33365795990666 0.66634204009334 39.098 32 K 0.64056643654366 0.56644445366364 0.83655804860415 39.098 *33 Ge 0.92224104262069 0.56581228492176 0.82086432511504 72.640 34 Ge 0.06581228492176 0.57775895737931 0.67913567488496 72.640 35 Ge 0.42224104262069 0.32086432511504 0.06581228492176 72.640 36 Ge 0.57775895737931 0.32086432511504 0.93418771507824 72.640 37 Ge 0.32086432511504 0.06581228492176 0.42224104262069 72.640 38 Ge 0.67913567488496 0.93418771507824 0.42224104262069 72.640 39 Ge 0.43418771507824 0.17913567488496 0.92224104262069 72.640 40 Ge 0.43418771507824 0.82086432511504 0.07775895737931 72.640 41 Ge 0.56581228492176 0.17913567488496 0.07775895737931 72.640 42 Ge 0.82086432511504 0.07775895737931 0.43418771507824 72.640 43 Ge 0.07775895737931 0.56581228492176 0.17913567488496 72.640 44 Ge 0.07775895737931 0.43418771507824 0.82086432511504 72.640 45 Ge 0.17913567488496 0.92224104262069 0.43418771507824 72.640 46 Ge 0.92224104262069 0.43418771507824 0.17913567488496 72.640 47 Ge 0.17913567488496 0.07775895737931 0.56581228492176 72.640 48 Ge 0.82086432511504 0.92224104262069 0.56581228492176 72.640 49 Ge 0.06581228492176 0.42224104262069 0.32086432511504 72.640 50 Ge 0.67913567488496 0.06581228492176 0.57775895737931 72.640 51 Ge 0.32086432511504 0.93418771507824 0.57775895737931 72.640 52 Ge 0.42224104262069 0.67913567488496 0.93418771507824 72.640 53 Ge 0.57775895737931 0.67913567488496 0.06581228492176 72.640 54 Ge 0.93418771507824 0.57775895737931 0.32086432511504 72.640 55 Ge 0.93418771507824 0.42224104262069 0.67913567488496 72.640 56 Ge 0.56581228492176 0.82086432511504 0.92224104262069 72.640 *57 Ge 0.07161198260875 0.07161198260875 0.07161198260875 72.640 58 Ge 0.42838801739125 0.57161198260875 0.42838801739125 72.640 59 Ge 0.57161198260875 0.42838801739125 0.42838801739125 72.640 60 Ge 0.42838801739125 0.42838801739125 0.57161198260875 72.640 61 Ge 0.07161198260875 0.92838801739125 0.92838801739125 72.640 62 Ge 0.92838801739125 0.92838801739125 0.07161198260875 72.640 63 Ge 0.92838801739125 0.07161198260875 0.92838801739125 72.640 64 Ge 0.57161198260875 0.57161198260875 0.57161198260875 72.640-------------------------------- unit cell ---------------------------------Lattice vectors: a 12.674386030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.674386030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.674386030000001Atomic positions (fractional): *1 K 0.33655804860416 0.06644445366364 0.14056643654366 39.098 > 1 2 K 0.33655804860416 0.93355554633636 0.85943356345634 39.098 > 2 3 K 0.06644445366364 0.14056643654366 0.33655804860416 39.098 > 3 4 K 0.93355554633636 0.14056643654366 0.66344195139585 39.098 > 4 5 K 0.14056643654366 0.33655804860416 0.06644445366364 39.098 > 5 6 K 0.85943356345634 0.66344195139585 0.06644445366364 39.098 > 6 7 K 0.16344195139584 0.35943356345634 0.56644445366364 39.098 > 7 8 K 0.16344195139584 0.64056643654366 0.43355554633636 39.098 > 8 9 K 0.83655804860415 0.35943356345634 0.43355554633636 39.098 > 9 10 K 0.64056643654366 0.43355554633636 0.16344195139584 39.098 > 10 11 K 0.43355554633636 0.83655804860415 0.35943356345634 39.098 > 11 12 K 0.43355554633636 0.16344195139584 0.64056643654366 39.098 > 12 13 K 0.35943356345634 0.56644445366364 0.16344195139584 39.098 > 13 14 K 0.56644445366364 0.16344195139584 0.35943356345634 39.098 > 14 15 K 0.35943356345634 0.43355554633636 0.83655804860415 39.098 > 15 *16 K 0.83365795990666 0.83365795990666 0.83365795990666 39.098 > 16 17 K 0.56644445366364 0.83655804860415 0.64056643654366 39.098 > 17 18 K 0.85943356345634 0.33655804860416 0.93355554633636 39.098 > 18 19 K 0.14056643654366 0.66344195139585 0.93355554633636 39.098 > 19 20 K 0.06644445366364 0.85943356345634 0.66344195139585 39.098 > 20 21 K 0.93355554633636 0.85943356345634 0.33655804860416 39.098 > 21 22 K 0.66344195139585 0.93355554633636 0.14056643654366 39.098 > 22 23 K 0.66344195139585 0.06644445366364 0.85943356345634 39.098 > 23 24 K 0.83655804860415 0.64056643654366 0.56644445366364 39.098 > 24 25 K 0.33365795990666 0.33365795990666 0.33365795990666 39.098 > 25 26 K 0.16634204009334 0.83365795990666 0.16634204009334 39.098 > 26 27 K 0.83365795990666 0.16634204009334 0.16634204009334 39.098 > 27 28 K 0.16634204009334 0.16634204009334 0.83365795990666 39.098 > 28 29 K 0.33365795990666 0.66634204009334 0.66634204009334 39.098 > 29 30 K 0.66634204009334 0.66634204009334 0.33365795990666 39.098 > 30 31 K 0.66634204009334 0.33365795990666 0.66634204009334 39.098 > 31 32 K 0.64056643654366 0.56644445366364 0.83655804860415 39.098 > 32 *33 Ge 0.92224104262069 0.56581228492176 0.82086432511504 72.640 > 33 34 Ge 0.06581228492176 0.57775895737931 0.67913567488496 72.640 > 34 35 Ge 0.42224104262069 0.32086432511504 0.06581228492176 72.640 > 35 36 Ge 0.57775895737931 0.32086432511504 0.93418771507824 72.640 > 36 37 Ge 0.32086432511504 0.06581228492176 0.42224104262069 72.640 > 37 38 Ge 0.67913567488496 0.93418771507824 0.42224104262069 72.640 > 38 39 Ge 0.43418771507824 0.17913567488496 0.92224104262069 72.640 > 39 40 Ge 0.43418771507824 0.82086432511504 0.07775895737931 72.640 > 40 41 Ge 0.56581228492176 0.17913567488496 0.07775895737931 72.640 > 41 42 Ge 0.82086432511504 0.07775895737931 0.43418771507824 72.640 > 42 43 Ge 0.07775895737931 0.56581228492176 0.17913567488496 72.640 > 43 44 Ge 0.07775895737931 0.43418771507824 0.82086432511504 72.640 > 44 45 Ge 0.17913567488496 0.92224104262069 0.43418771507824 72.640 > 45 46 Ge 0.92224104262069 0.43418771507824 0.17913567488496 72.640 > 46 47 Ge 0.17913567488496 0.07775895737931 0.56581228492176 72.640 > 47 48 Ge 0.82086432511504 0.92224104262069 0.56581228492176 72.640 > 48 49 Ge 0.06581228492176 0.42224104262069 0.32086432511504 72.640 > 49 50 Ge 0.67913567488496 0.06581228492176 0.57775895737931 72.640 > 50 51 Ge 0.32086432511504 0.93418771507824 0.57775895737931 72.640 > 51 52 Ge 0.42224104262069 0.67913567488496 0.93418771507824 72.640 > 52 53 Ge 0.57775895737931 0.67913567488496 0.06581228492176 72.640 > 53 54 Ge 0.93418771507824 0.57775895737931 0.32086432511504 72.640 > 54 55 Ge 0.93418771507824 0.42224104262069 0.67913567488496 72.640 > 55 56 Ge 0.56581228492176 0.82086432511504 0.92224104262069 72.640 > 56 *57 Ge 0.07161198260875 0.07161198260875 0.07161198260875 72.640 > 57 58 Ge 0.42838801739125 0.57161198260875 0.42838801739125 72.640 > 58 59 Ge 0.57161198260875 0.42838801739125 0.42838801739125 72.640 > 59 60 Ge 0.42838801739125 0.42838801739125 0.57161198260875 72.640 > 60 61 Ge 0.07161198260875 0.92838801739125 0.92838801739125 72.640 > 61 62 Ge 0.92838801739125 0.92838801739125 0.07161198260875 72.640 > 62 63 Ge 0.92838801739125 0.07161198260875 0.92838801739125 72.640 > 63 64 Ge 0.57161198260875 0.57161198260875 0.57161198260875 72.640 > 64-------------------------------- super cell --------------------------------Lattice vectors: a 12.674386030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.674386030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.674386030000001Atomic positions (fractional): *1 K 0.33655804860416 0.06644445366364 0.14056643654366 39.098 > 1 2 K 0.33655804860416 0.93355554633636 0.85943356345634 39.098 > 2 3 K 0.06644445366364 0.14056643654366 0.33655804860416 39.098 > 3 4 K 0.93355554633636 0.14056643654366 0.66344195139585 39.098 > 4 5 K 0.14056643654366 0.33655804860416 0.06644445366364 39.098 > 5 6 K 0.85943356345634 0.66344195139585 0.06644445366364 39.098 > 6 7 K 0.16344195139584 0.35943356345634 0.56644445366364 39.098 > 7 8 K 0.16344195139584 0.64056643654366 0.43355554633636 39.098 > 8 9 K 0.83655804860415 0.35943356345634 0.43355554633636 39.098 > 9 10 K 0.64056643654366 0.43355554633636 0.16344195139584 39.098 > 10 11 K 0.43355554633636 0.83655804860415 0.35943356345634 39.098 > 11 12 K 0.43355554633636 0.16344195139584 0.64056643654366 39.098 > 12 13 K 0.35943356345634 0.56644445366364 0.16344195139584 39.098 > 13 14 K 0.56644445366364 0.16344195139584 0.35943356345634 39.098 > 14 15 K 0.35943356345634 0.43355554633636 0.83655804860415 39.098 > 15 *16 K 0.83365795990666 0.83365795990666 0.83365795990666 39.098 > 16 17 K 0.56644445366364 0.83655804860415 0.64056643654366 39.098 > 17 18 K 0.85943356345634 0.33655804860416 0.93355554633636 39.098 > 18 19 K 0.14056643654366 0.66344195139585 0.93355554633636 39.098 > 19 20 K 0.06644445366364 0.85943356345634 0.66344195139585 39.098 > 20 21 K 0.93355554633636 0.85943356345634 0.33655804860416 39.098 > 21 22 K 0.66344195139585 0.93355554633636 0.14056643654366 39.098 > 22 23 K 0.66344195139585 0.06644445366364 0.85943356345634 39.098 > 23 24 K 0.83655804860415 0.64056643654366 0.56644445366364 39.098 > 24 25 K 0.33365795990666 0.33365795990666 0.33365795990666 39.098 > 25 26 K 0.16634204009334 0.83365795990666 0.16634204009334 39.098 > 26 27 K 0.83365795990666 0.16634204009334 0.16634204009334 39.098 > 27 28 K 0.16634204009334 0.16634204009334 0.83365795990666 39.098 > 28 29 K 0.33365795990666 0.66634204009334 0.66634204009334 39.098 > 29 30 K 0.66634204009334 0.66634204009334 0.33365795990666 39.098 > 30 31 K 0.66634204009334 0.33365795990666 0.66634204009334 39.098 > 31 32 K 0.64056643654366 0.56644445366364 0.83655804860415 39.098 > 32 *33 Ge 0.92224104262069 0.56581228492176 0.82086432511504 72.640 > 33 34 Ge 0.06581228492176 0.57775895737931 0.67913567488496 72.640 > 34 35 Ge 0.42224104262069 0.32086432511504 0.06581228492176 72.640 > 35 36 Ge 0.57775895737931 0.32086432511504 0.93418771507824 72.640 > 36 37 Ge 0.32086432511504 0.06581228492176 0.42224104262069 72.640 > 37 38 Ge 0.67913567488496 0.93418771507824 0.42224104262069 72.640 > 38 39 Ge 0.43418771507824 0.17913567488496 0.92224104262069 72.640 > 39 40 Ge 0.43418771507824 0.82086432511504 0.07775895737931 72.640 > 40 41 Ge 0.56581228492176 0.17913567488496 0.07775895737931 72.640 > 41 42 Ge 0.82086432511504 0.07775895737931 0.43418771507824 72.640 > 42 43 Ge 0.07775895737931 0.56581228492176 0.17913567488496 72.640 > 43 44 Ge 0.07775895737931 0.43418771507824 0.82086432511504 72.640 > 44 45 Ge 0.17913567488496 0.92224104262069 0.43418771507824 72.640 > 45 46 Ge 0.92224104262069 0.43418771507824 0.17913567488496 72.640 > 46 47 Ge 0.17913567488496 0.07775895737931 0.56581228492176 72.640 > 47 48 Ge 0.82086432511504 0.92224104262069 0.56581228492176 72.640 > 48 49 Ge 0.06581228492176 0.42224104262069 0.32086432511504 72.640 > 49 50 Ge 0.67913567488496 0.06581228492176 0.57775895737931 72.640 > 50 51 Ge 0.32086432511504 0.93418771507824 0.57775895737931 72.640 > 51 52 Ge 0.42224104262069 0.67913567488496 0.93418771507824 72.640 > 52 53 Ge 0.57775895737931 0.67913567488496 0.06581228492176 72.640 > 53 54 Ge 0.93418771507824 0.57775895737931 0.32086432511504 72.640 > 54 55 Ge 0.93418771507824 0.42224104262069 0.67913567488496 72.640 > 55 56 Ge 0.56581228492176 0.82086432511504 0.92224104262069 72.640 > 56 *57 Ge 0.07161198260875 0.07161198260875 0.07161198260875 72.640 > 57 58 Ge 0.42838801739125 0.57161198260875 0.42838801739125 72.640 > 58 59 Ge 0.57161198260875 0.42838801739125 0.42838801739125 72.640 > 59 60 Ge 0.42838801739125 0.42838801739125 0.57161198260875 72.640 > 60 61 Ge 0.07161198260875 0.92838801739125 0.92838801739125 72.640 > 61 62 Ge 0.92838801739125 0.92838801739125 0.07161198260875 72.640 > 62 63 Ge 0.92838801739125 0.07161198260875 0.92838801739125 72.640 > 63 64 Ge 0.57161198260875 0.57161198260875 0.57161198260875 72.640 > 64----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.2339445 0.0000000 0.0000000 0.0000000 7.2339445 0.0000000 0.0000000 0.0000000 7.2339445-------------------------- Born effective charges -------------------------- 1 K 1.1799553 0.0258476 -0.2656901 0.2069758 1.0250216 -0.1893597 -0.1415562 -0.0451908 1.1263167 2 K 1.1799553 -0.0258476 0.2656901 -0.2069758 1.0250216 -0.1893597 0.1415562 -0.0451908 1.1263167 3 K 1.0250216 -0.1893597 0.2069758 -0.0451908 1.1263167 -0.1415562 0.0258476 -0.2656901 1.1799553 4 K 1.0250216 0.1893597 0.2069758 0.0451908 1.1263167 0.1415562 0.0258476 0.2656901 1.1799553 5 K 1.1263167 -0.1415562 -0.0451908 -0.2656901 1.1799553 0.0258476 -0.1893597 0.2069758 1.0250216 6 K 1.1263167 -0.1415562 0.0451908 -0.2656901 1.1799553 -0.0258476 0.1893597 -0.2069758 1.0250216 7 K 1.1799553 -0.2656901 -0.0258476 -0.1415562 1.1263167 0.0451908 -0.2069758 0.1893597 1.0250216 8 K 1.1799553 0.2656901 0.0258476 0.1415562 1.1263167 0.0451908 0.2069758 0.1893597 1.0250216 9 K 1.1799553 0.2656901 -0.0258476 0.1415562 1.1263167 -0.0451908 -0.2069758 -0.1893597 1.0250216 10 K 1.1263167 0.0451908 0.1415562 0.1893597 1.0250216 0.2069758 0.2656901 0.0258476 1.1799553 11 K 1.0250216 -0.2069758 -0.1893597 -0.0258476 1.1799553 0.2656901 -0.0451908 0.1415562 1.1263167 12 K 1.0250216 0.2069758 0.1893597 0.0258476 1.1799553 0.2656901 0.0451908 0.1415562 1.1263167 13 K 1.1263167 0.0451908 -0.1415562 0.1893597 1.0250216 -0.2069758 -0.2656901 -0.0258476 1.1799553 14 K 1.0250216 -0.2069758 0.1893597 -0.0258476 1.1799553 -0.2656901 0.0451908 -0.1415562 1.1263167 15 K 1.1263167 -0.0451908 0.1415562 -0.1893597 1.0250216 -0.2069758 0.2656901 -0.0258476 1.1799553 16 K 1.1612253 0.0139902 0.2133744 0.2133744 1.1612253 0.0139902 0.0139902 0.2133744 1.1612253 17 K 1.0250216 0.2069758 -0.1893597 0.0258476 1.1799553 -0.2656901 -0.0451908 -0.1415562 1.1263167 18 K 1.1263167 0.1415562 -0.0451908 0.2656901 1.1799553 -0.0258476 -0.1893597 -0.2069758 1.0250216 19 K 1.1263167 0.1415562 0.0451908 0.2656901 1.1799553 0.0258476 0.1893597 0.2069758 1.0250216 20 K 1.0250216 0.1893597 -0.2069758 0.0451908 1.1263167 -0.1415562 -0.0258476 -0.2656901 1.1799553 21 K 1.0250216 -0.1893597 -0.2069758 -0.0451908 1.1263167 0.1415562 -0.0258476 0.2656901 1.1799553 22 K 1.1799553 0.0258476 0.2656901 0.2069758 1.0250216 0.1893597 0.1415562 0.0451908 1.1263167 23 K 1.1799553 -0.0258476 -0.2656901 -0.2069758 1.0250216 0.1893597 -0.1415562 0.0451908 1.1263167 24 K 1.1799553 -0.2656901 0.0258476 -0.1415562 1.1263167 -0.0451908 0.2069758 -0.1893597 1.0250216 25 K 1.1612253 0.2133744 0.0139902 0.0139902 1.1612253 0.2133744 0.2133744 0.0139902 1.1612253 26 K 1.1612253 -0.0139902 0.2133744 -0.2133744 1.1612253 -0.0139902 0.0139902 -0.2133744 1.1612253 27 K 1.1612253 -0.0139902 -0.2133744 -0.2133744 1.1612253 0.0139902 -0.0139902 0.2133744 1.1612253 28 K 1.1612253 0.0139902 -0.2133744 0.2133744 1.1612253 -0.0139902 -0.0139902 -0.2133744 1.1612253 29 K 1.1612253 -0.2133744 -0.0139902 -0.0139902 1.1612253 0.2133744 -0.2133744 0.0139902 1.1612253 30 K 1.1612253 0.2133744 -0.0139902 0.0139902 1.1612253 -0.2133744 -0.2133744 -0.0139902 1.1612253 31 K 1.1612253 -0.2133744 0.0139902 -0.0139902 1.1612253 -0.2133744 0.2133744 -0.0139902 1.1612253 32 K 1.1263167 -0.0451908 -0.1415562 -0.1893597 1.0250216 0.2069758 -0.2656901 0.0258476 1.1799553 33 Ge -1.3278742 0.6663794 0.5603712 0.5171783 -0.9995749 -0.4318396 0.7163366 -0.5049018 -1.0880662 34 Ge -0.9995749 -0.5171783 0.4318396 -0.6663794 -1.3278742 0.5603712 0.5049018 0.7163366 -1.0880662 35 Ge -1.3278742 0.5603712 0.6663794 0.7163366 -1.0880662 -0.5049018 0.5171783 -0.4318396 -0.9995749 36 Ge -1.3278742 -0.5603712 0.6663794 -0.7163366 -1.0880662 0.5049018 0.5171783 0.4318396 -0.9995749 37 Ge -1.0880662 -0.5049018 0.7163366 -0.4318396 -0.9995749 0.5171783 0.5603712 0.6663794 -1.3278742 38 Ge -1.0880662 -0.5049018 -0.7163366 -0.4318396 -0.9995749 -0.5171783 -0.5603712 -0.6663794 -1.3278742 39 Ge -0.9995749 -0.4318396 -0.5171783 -0.5049018 -1.0880662 -0.7163366 -0.6663794 -0.5603712 -1.3278742 40 Ge -0.9995749 0.4318396 0.5171783 0.5049018 -1.0880662 -0.7163366 0.6663794 -0.5603712 -1.3278742 41 Ge -0.9995749 0.4318396 -0.5171783 0.5049018 -1.0880662 0.7163366 -0.6663794 0.5603712 -1.3278742 42 Ge -1.0880662 -0.7163366 0.5049018 -0.5603712 -1.3278742 0.6663794 0.4318396 0.5171783 -0.9995749 43 Ge -1.3278742 -0.6663794 0.5603712 -0.5171783 -0.9995749 0.4318396 0.7163366 0.5049018 -1.0880662 44 Ge -1.3278742 0.6663794 -0.5603712 0.5171783 -0.9995749 0.4318396 -0.7163366 0.5049018 -1.0880662 45 Ge -1.0880662 -0.7163366 -0.5049018 -0.5603712 -1.3278742 -0.6663794 -0.4318396 -0.5171783 -0.9995749 46 Ge -1.3278742 -0.6663794 -0.5603712 -0.5171783 -0.9995749 -0.4318396 -0.7163366 -0.5049018 -1.0880662 47 Ge -1.0880662 0.7163366 0.5049018 0.5603712 -1.3278742 -0.6663794 0.4318396 -0.5171783 -0.9995749 48 Ge -1.0880662 0.7163366 -0.5049018 0.5603712 -1.3278742 0.6663794 -0.4318396 0.5171783 -0.9995749 49 Ge -0.9995749 0.5171783 -0.4318396 0.6663794 -1.3278742 0.5603712 -0.5049018 0.7163366 -1.0880662 50 Ge -1.0880662 0.5049018 0.7163366 0.4318396 -0.9995749 -0.5171783 0.5603712 -0.6663794 -1.3278742 51 Ge -1.0880662 0.5049018 -0.7163366 0.4318396 -0.9995749 0.5171783 -0.5603712 0.6663794 -1.3278742 52 Ge -1.3278742 -0.5603712 -0.6663794 -0.7163366 -1.0880662 -0.5049018 -0.5171783 -0.4318396 -0.9995749 53 Ge -1.3278742 0.5603712 -0.6663794 0.7163366 -1.0880662 0.5049018 -0.5171783 0.4318396 -0.9995749 54 Ge -0.9995749 0.5171783 0.4318396 0.6663794 -1.3278742 -0.5603712 0.5049018 -0.7163366 -1.0880662 55 Ge -0.9995749 -0.5171783 -0.4318396 -0.6663794 -1.3278742 -0.5603712 -0.5049018 -0.7163366 -1.0880662 56 Ge -0.9995749 -0.4318396 0.5171783 -0.5049018 -1.0880662 0.7163366 0.6663794 0.5603712 -1.3278742 57 Ge -1.0770035 -0.5046458 -0.4811527 -0.4811527 -1.0770035 -0.5046458 -0.5046458 -0.4811527 -1.0770035 58 Ge -1.0770035 0.4811527 -0.5046458 0.5046458 -1.0770035 0.4811527 -0.4811527 0.5046458 -1.0770035 59 Ge -1.0770035 0.4811527 0.5046458 0.5046458 -1.0770035 -0.4811527 0.4811527 -0.5046458 -1.0770035 60 Ge -1.0770035 -0.4811527 0.5046458 -0.5046458 -1.0770035 0.4811527 0.4811527 0.5046458 -1.0770035 61 Ge -1.0770035 0.5046458 0.4811527 0.4811527 -1.0770035 -0.5046458 0.5046458 -0.4811527 -1.0770035 62 Ge -1.0770035 -0.5046458 0.4811527 -0.4811527 -1.0770035 0.5046458 0.5046458 0.4811527 -1.0770035 63 Ge -1.0770035 0.5046458 -0.4811527 0.4811527 -1.0770035 0.5046458 -0.5046458 0.4811527 -1.0770035 64 Ge -1.0770035 -0.4811527 -0.5046458 -0.5046458 -1.0770035 -0.4811527 -0.4811527 -0.5046458 -1.0770035----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 192/192Permutation basis: 18336/18336Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 808Number of blocks in projector: 808Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 528Use submatrix version of eigh solver.(1) Block: 528 / 528 (2) Block: 250 / 528 (2) 234 eigenvectors found. (2) Block: 528 / 528 (2) 262 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found.(1) 512 eigenvectors found.(1) Complementary block size: 16(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 2 / 2 ---Block_size: 280Use standard eigh solver.Tree of FC basis block matrices:- (808, 784), data: False|-- (280, 272), data: True|-- (528, 512), data: False |-- (528, 512), data: False |-- (528, 16), data: (528, 32) @ (32, 16) |-- (278, 262), data: True |-- (250, 234), data: True-----Solver_atoms: 1 -- 64 / 64Time (Solver_compr_matrix_reshape): 0.001Solver_block: 100 / 320 - Time: 0.455Solver_block: 200 / 320 - Time: 0.463Solver_block: 300 / 320 - Time: 0.464Solver_block: 320 / 320 - Time: 0.120Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.515--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192Permutation basis: 18336/18336Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 808Number of blocks in projector: 808Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 528Use submatrix version of eigh solver.(1) Block: 528 / 528 (2) Block: 250 / 528 (2) 234 eigenvectors found. (2) Block: 528 / 528 (2) 262 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found.(1) 512 eigenvectors found.(1) Complementary block size: 16(1) Compute compressed projector.(1) Use standard solver.(1) 0 eigenvectors found.--- Eigsh_solver_block: 2 / 2 ---Block_size: 280Use standard eigh solver.Tree of FC basis block matrices:- (808, 784), data: False|-- (280, 272), data: True|-- (528, 512), data: False |-- (528, 512), data: False |-- (528, 16), data: (528, 32) @ (32, 16) |-- (278, 262), data: True |-- (250, 234), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 19:04:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:04:44]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-43n (218)------------------------------ primitive cell ------------------------------Lattice vectors: a 12.674386030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.674386030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.674386030000001Atomic positions (fractional): 1 K 0.33655804860416 0.06644445366364 0.14056643654366 39.098 2 K 0.33655804860416 0.93355554633636 0.85943356345634 39.098 3 K 0.06644445366364 0.14056643654366 0.33655804860416 39.098 4 K 0.93355554633636 0.14056643654366 0.66344195139585 39.098 5 K 0.14056643654366 0.33655804860416 0.06644445366364 39.098 6 K 0.85943356345634 0.66344195139585 0.06644445366364 39.098 7 K 0.16344195139584 0.35943356345634 0.56644445366364 39.098 8 K 0.16344195139584 0.64056643654366 0.43355554633636 39.098 9 K 0.83655804860415 0.35943356345634 0.43355554633636 39.098 10 K 0.64056643654366 0.43355554633636 0.16344195139584 39.098 11 K 0.43355554633636 0.83655804860415 0.35943356345634 39.098 12 K 0.43355554633636 0.16344195139584 0.64056643654366 39.098 13 K 0.35943356345634 0.56644445366364 0.16344195139584 39.098 14 K 0.56644445366364 0.16344195139584 0.35943356345634 39.098 15 K 0.35943356345634 0.43355554633636 0.83655804860415 39.098 16 K 0.83365795990666 0.83365795990666 0.83365795990666 39.098 17 K 0.56644445366364 0.83655804860415 0.64056643654366 39.098 18 K 0.85943356345634 0.33655804860416 0.93355554633636 39.098 19 K 0.14056643654366 0.66344195139585 0.93355554633636 39.098 20 K 0.06644445366364 0.85943356345634 0.66344195139585 39.098 21 K 0.93355554633636 0.85943356345634 0.33655804860416 39.098 22 K 0.66344195139585 0.93355554633636 0.14056643654366 39.098 23 K 0.66344195139585 0.06644445366364 0.85943356345634 39.098 24 K 0.83655804860415 0.64056643654366 0.56644445366364 39.098 25 K 0.33365795990666 0.33365795990666 0.33365795990666 39.098 26 K 0.16634204009334 0.83365795990666 0.16634204009334 39.098 27 K 0.83365795990666 0.16634204009334 0.16634204009334 39.098 28 K 0.16634204009334 0.16634204009334 0.83365795990666 39.098 29 K 0.33365795990666 0.66634204009334 0.66634204009334 39.098 30 K 0.66634204009334 0.66634204009334 0.33365795990666 39.098 31 K 0.66634204009334 0.33365795990666 0.66634204009334 39.098 32 K 0.64056643654366 0.56644445366364 0.83655804860415 39.098 33 Ge 0.92224104262069 0.56581228492176 0.82086432511504 72.640 34 Ge 0.06581228492176 0.57775895737931 0.67913567488496 72.640 35 Ge 0.42224104262069 0.32086432511504 0.06581228492176 72.640 36 Ge 0.57775895737931 0.32086432511504 0.93418771507824 72.640 37 Ge 0.32086432511504 0.06581228492176 0.42224104262069 72.640 38 Ge 0.67913567488496 0.93418771507824 0.42224104262069 72.640 39 Ge 0.43418771507824 0.17913567488496 0.92224104262069 72.640 40 Ge 0.43418771507824 0.82086432511504 0.07775895737931 72.640 41 Ge 0.56581228492176 0.17913567488496 0.07775895737931 72.640 42 Ge 0.82086432511504 0.07775895737931 0.43418771507824 72.640 43 Ge 0.07775895737931 0.56581228492176 0.17913567488496 72.640 44 Ge 0.07775895737931 0.43418771507824 0.82086432511504 72.640 45 Ge 0.17913567488496 0.92224104262069 0.43418771507824 72.640 46 Ge 0.92224104262069 0.43418771507824 0.17913567488496 72.640 47 Ge 0.17913567488496 0.07775895737931 0.56581228492176 72.640 48 Ge 0.82086432511504 0.92224104262069 0.56581228492176 72.640 49 Ge 0.06581228492176 0.42224104262069 0.32086432511504 72.640 50 Ge 0.67913567488496 0.06581228492176 0.57775895737931 72.640 51 Ge 0.32086432511504 0.93418771507824 0.57775895737931 72.640 52 Ge 0.42224104262069 0.67913567488496 0.93418771507824 72.640 53 Ge 0.57775895737931 0.67913567488496 0.06581228492176 72.640 54 Ge 0.93418771507824 0.57775895737931 0.32086432511504 72.640 55 Ge 0.93418771507824 0.42224104262069 0.67913567488496 72.640 56 Ge 0.56581228492176 0.82086432511504 0.92224104262069 72.640 57 Ge 0.07161198260875 0.07161198260875 0.07161198260875 72.640 58 Ge 0.42838801739125 0.57161198260875 0.42838801739125 72.640 59 Ge 0.57161198260875 0.42838801739125 0.42838801739125 72.640 60 Ge 0.42838801739125 0.42838801739125 0.57161198260875 72.640 61 Ge 0.07161198260875 0.92838801739125 0.92838801739125 72.640 62 Ge 0.92838801739125 0.92838801739125 0.07161198260875 72.640 63 Ge 0.92838801739125 0.07161198260875 0.92838801739125 72.640 64 Ge 0.57161198260875 0.57161198260875 0.57161198260875 72.640-------------------------------- supercell ---------------------------------Lattice vectors: a 12.674386030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.674386030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.674386030000001Atomic positions (fractional): 1 K 0.33655804860416 0.06644445366364 0.14056643654366 39.098 > 1 2 K 0.33655804860416 0.93355554633636 0.85943356345634 39.098 > 2 3 K 0.06644445366364 0.14056643654366 0.33655804860416 39.098 > 3 4 K 0.93355554633636 0.14056643654366 0.66344195139585 39.098 > 4 5 K 0.14056643654366 0.33655804860416 0.06644445366364 39.098 > 5 6 K 0.85943356345634 0.66344195139585 0.06644445366364 39.098 > 6 7 K 0.16344195139584 0.35943356345634 0.56644445366364 39.098 > 7 8 K 0.16344195139584 0.64056643654366 0.43355554633636 39.098 > 8 9 K 0.83655804860415 0.35943356345634 0.43355554633636 39.098 > 9 10 K 0.64056643654366 0.43355554633636 0.16344195139584 39.098 > 10 11 K 0.43355554633636 0.83655804860415 0.35943356345634 39.098 > 11 12 K 0.43355554633636 0.16344195139584 0.64056643654366 39.098 > 12 13 K 0.35943356345634 0.56644445366364 0.16344195139584 39.098 > 13 14 K 0.56644445366364 0.16344195139584 0.35943356345634 39.098 > 14 15 K 0.35943356345634 0.43355554633636 0.83655804860415 39.098 > 15 16 K 0.83365795990666 0.83365795990666 0.83365795990666 39.098 > 16 17 K 0.56644445366364 0.83655804860415 0.64056643654366 39.098 > 17 18 K 0.85943356345634 0.33655804860416 0.93355554633636 39.098 > 18 19 K 0.14056643654366 0.66344195139585 0.93355554633636 39.098 > 19 20 K 0.06644445366364 0.85943356345634 0.66344195139585 39.098 > 20 21 K 0.93355554633636 0.85943356345634 0.33655804860416 39.098 > 21 22 K 0.66344195139585 0.93355554633636 0.14056643654366 39.098 > 22 23 K 0.66344195139585 0.06644445366364 0.85943356345634 39.098 > 23 24 K 0.83655804860415 0.64056643654366 0.56644445366364 39.098 > 24 25 K 0.33365795990666 0.33365795990666 0.33365795990666 39.098 > 25 26 K 0.16634204009334 0.83365795990666 0.16634204009334 39.098 > 26 27 K 0.83365795990666 0.16634204009334 0.16634204009334 39.098 > 27 28 K 0.16634204009334 0.16634204009334 0.83365795990666 39.098 > 28 29 K 0.33365795990666 0.66634204009334 0.66634204009334 39.098 > 29 30 K 0.66634204009334 0.66634204009334 0.33365795990666 39.098 > 30 31 K 0.66634204009334 0.33365795990666 0.66634204009334 39.098 > 31 32 K 0.64056643654366 0.56644445366364 0.83655804860415 39.098 > 32 33 Ge 0.92224104262069 0.56581228492176 0.82086432511504 72.640 > 33 34 Ge 0.06581228492176 0.57775895737931 0.67913567488496 72.640 > 34 35 Ge 0.42224104262069 0.32086432511504 0.06581228492176 72.640 > 35 36 Ge 0.57775895737931 0.32086432511504 0.93418771507824 72.640 > 36 37 Ge 0.32086432511504 0.06581228492176 0.42224104262069 72.640 > 37 38 Ge 0.67913567488496 0.93418771507824 0.42224104262069 72.640 > 38 39 Ge 0.43418771507824 0.17913567488496 0.92224104262069 72.640 > 39 40 Ge 0.43418771507824 0.82086432511504 0.07775895737931 72.640 > 40 41 Ge 0.56581228492176 0.17913567488496 0.07775895737931 72.640 > 41 42 Ge 0.82086432511504 0.07775895737931 0.43418771507824 72.640 > 42 43 Ge 0.07775895737931 0.56581228492176 0.17913567488496 72.640 > 43 44 Ge 0.07775895737931 0.43418771507824 0.82086432511504 72.640 > 44 45 Ge 0.17913567488496 0.92224104262069 0.43418771507824 72.640 > 45 46 Ge 0.92224104262069 0.43418771507824 0.17913567488496 72.640 > 46 47 Ge 0.17913567488496 0.07775895737931 0.56581228492176 72.640 > 47 48 Ge 0.82086432511504 0.92224104262069 0.56581228492176 72.640 > 48 49 Ge 0.06581228492176 0.42224104262069 0.32086432511504 72.640 > 49 50 Ge 0.67913567488496 0.06581228492176 0.57775895737931 72.640 > 50 51 Ge 0.32086432511504 0.93418771507824 0.57775895737931 72.640 > 51 52 Ge 0.42224104262069 0.67913567488496 0.93418771507824 72.640 > 52 53 Ge 0.57775895737931 0.67913567488496 0.06581228492176 72.640 > 53 54 Ge 0.93418771507824 0.57775895737931 0.32086432511504 72.640 > 54 55 Ge 0.93418771507824 0.42224104262069 0.67913567488496 72.640 > 55 56 Ge 0.56581228492176 0.82086432511504 0.92224104262069 72.640 > 56 57 Ge 0.07161198260875 0.07161198260875 0.07161198260875 72.640 > 57 58 Ge 0.42838801739125 0.57161198260875 0.42838801739125 72.640 > 58 59 Ge 0.57161198260875 0.42838801739125 0.42838801739125 72.640 > 59 60 Ge 0.42838801739125 0.42838801739125 0.57161198260875 72.640 > 60 61 Ge 0.07161198260875 0.92838801739125 0.92838801739125 72.640 > 61 62 Ge 0.92838801739125 0.92838801739125 0.07161198260875 72.640 > 62 63 Ge 0.92838801739125 0.07161198260875 0.92838801739125 72.640 > 63 64 Ge 0.57161198260875 0.57161198260875 0.57161198260875 72.640 > 64----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.2339445 0.0000000 0.0000000 0.0000000 7.2339445 0.0000000 0.0000000 0.0000000 7.2339445-------------------------- Born effective charges -------------------------- 1 K 1.1799553 0.0258476 -0.2656901 0.2069758 1.0250216 -0.1893597 -0.1415562 -0.0451908 1.1263167 2 K 1.1799553 -0.0258476 0.2656901 -0.2069758 1.0250216 -0.1893597 0.1415562 -0.0451908 1.1263167 3 K 1.0250216 -0.1893597 0.2069758 -0.0451908 1.1263167 -0.1415562 0.0258476 -0.2656901 1.1799553 4 K 1.0250216 0.1893597 0.2069758 0.0451908 1.1263167 0.1415562 0.0258476 0.2656901 1.1799553 5 K 1.1263167 -0.1415562 -0.0451908 -0.2656901 1.1799553 0.0258476 -0.1893597 0.2069758 1.0250216 6 K 1.1263167 -0.1415562 0.0451908 -0.2656901 1.1799553 -0.0258476 0.1893597 -0.2069758 1.0250216 7 K 1.1799553 -0.2656901 -0.0258476 -0.1415562 1.1263167 0.0451908 -0.2069758 0.1893597 1.0250216 8 K 1.1799553 0.2656901 0.0258476 0.1415562 1.1263167 0.0451908 0.2069758 0.1893597 1.0250216 9 K 1.1799553 0.2656901 -0.0258476 0.1415562 1.1263167 -0.0451908 -0.2069758 -0.1893597 1.0250216 10 K 1.1263167 0.0451908 0.1415562 0.1893597 1.0250216 0.2069758 0.2656901 0.0258476 1.1799553 11 K 1.0250216 -0.2069758 -0.1893597 -0.0258476 1.1799553 0.2656901 -0.0451908 0.1415562 1.1263167 12 K 1.0250216 0.2069758 0.1893597 0.0258476 1.1799553 0.2656901 0.0451908 0.1415562 1.1263167 13 K 1.1263167 0.0451908 -0.1415562 0.1893597 1.0250216 -0.2069758 -0.2656901 -0.0258476 1.1799553 14 K 1.0250216 -0.2069758 0.1893597 -0.0258476 1.1799553 -0.2656901 0.0451908 -0.1415562 1.1263167 15 K 1.1263167 -0.0451908 0.1415562 -0.1893597 1.0250216 -0.2069758 0.2656901 -0.0258476 1.1799553 16 K 1.1612253 0.0139902 0.2133744 0.2133744 1.1612253 0.0139902 0.0139902 0.2133744 1.1612253 17 K 1.0250216 0.2069758 -0.1893597 0.0258476 1.1799553 -0.2656901 -0.0451908 -0.1415562 1.1263167 18 K 1.1263167 0.1415562 -0.0451908 0.2656901 1.1799553 -0.0258476 -0.1893597 -0.2069758 1.0250216 19 K 1.1263167 0.1415562 0.0451908 0.2656901 1.1799553 0.0258476 0.1893597 0.2069758 1.0250216 20 K 1.0250216 0.1893597 -0.2069758 0.0451908 1.1263167 -0.1415562 -0.0258476 -0.2656901 1.1799553 21 K 1.0250216 -0.1893597 -0.2069758 -0.0451908 1.1263167 0.1415562 -0.0258476 0.2656901 1.1799553 22 K 1.1799553 0.0258476 0.2656901 0.2069758 1.0250216 0.1893597 0.1415562 0.0451908 1.1263167 23 K 1.1799553 -0.0258476 -0.2656901 -0.2069758 1.0250216 0.1893597 -0.1415562 0.0451908 1.1263167 24 K 1.1799553 -0.2656901 0.0258476 -0.1415562 1.1263167 -0.0451908 0.2069758 -0.1893597 1.0250216 25 K 1.1612253 0.2133744 0.0139902 0.0139902 1.1612253 0.2133744 0.2133744 0.0139902 1.1612253 26 K 1.1612253 -0.0139902 0.2133744 -0.2133744 1.1612253 -0.0139902 0.0139902 -0.2133744 1.1612253 27 K 1.1612253 -0.0139902 -0.2133744 -0.2133744 1.1612253 0.0139902 -0.0139902 0.2133744 1.1612253 28 K 1.1612253 0.0139902 -0.2133744 0.2133744 1.1612253 -0.0139902 -0.0139902 -0.2133744 1.1612253 29 K 1.1612253 -0.2133744 -0.0139902 -0.0139902 1.1612253 0.2133744 -0.2133744 0.0139902 1.1612253 30 K 1.1612253 0.2133744 -0.0139902 0.0139902 1.1612253 -0.2133744 -0.2133744 -0.0139902 1.1612253 31 K 1.1612253 -0.2133744 0.0139902 -0.0139902 1.1612253 -0.2133744 0.2133744 -0.0139902 1.1612253 32 K 1.1263167 -0.0451908 -0.1415562 -0.1893597 1.0250216 0.2069758 -0.2656901 0.0258476 1.1799553 33 Ge -1.3278742 0.6663794 0.5603712 0.5171783 -0.9995749 -0.4318396 0.7163366 -0.5049018 -1.0880662 34 Ge -0.9995749 -0.5171783 0.4318396 -0.6663794 -1.3278742 0.5603712 0.5049018 0.7163366 -1.0880662 35 Ge -1.3278742 0.5603712 0.6663794 0.7163366 -1.0880662 -0.5049018 0.5171783 -0.4318396 -0.9995749 36 Ge -1.3278742 -0.5603712 0.6663794 -0.7163366 -1.0880662 0.5049018 0.5171783 0.4318396 -0.9995749 37 Ge -1.0880662 -0.5049018 0.7163366 -0.4318396 -0.9995749 0.5171783 0.5603712 0.6663794 -1.3278742 38 Ge -1.0880662 -0.5049018 -0.7163366 -0.4318396 -0.9995749 -0.5171783 -0.5603712 -0.6663794 -1.3278742 39 Ge -0.9995749 -0.4318396 -0.5171783 -0.5049018 -1.0880662 -0.7163366 -0.6663794 -0.5603712 -1.3278742 40 Ge -0.9995749 0.4318396 0.5171783 0.5049018 -1.0880662 -0.7163366 0.6663794 -0.5603712 -1.3278742 41 Ge -0.9995749 0.4318396 -0.5171783 0.5049018 -1.0880662 0.7163366 -0.6663794 0.5603712 -1.3278742 42 Ge -1.0880662 -0.7163366 0.5049018 -0.5603712 -1.3278742 0.6663794 0.4318396 0.5171783 -0.9995749 43 Ge -1.3278742 -0.6663794 0.5603712 -0.5171783 -0.9995749 0.4318396 0.7163366 0.5049018 -1.0880662 44 Ge -1.3278742 0.6663794 -0.5603712 0.5171783 -0.9995749 0.4318396 -0.7163366 0.5049018 -1.0880662 45 Ge -1.0880662 -0.7163366 -0.5049018 -0.5603712 -1.3278742 -0.6663794 -0.4318396 -0.5171783 -0.9995749 46 Ge -1.3278742 -0.6663794 -0.5603712 -0.5171783 -0.9995749 -0.4318396 -0.7163366 -0.5049018 -1.0880662 47 Ge -1.0880662 0.7163366 0.5049018 0.5603712 -1.3278742 -0.6663794 0.4318396 -0.5171783 -0.9995749 48 Ge -1.0880662 0.7163366 -0.5049018 0.5603712 -1.3278742 0.6663794 -0.4318396 0.5171783 -0.9995749 49 Ge -0.9995749 0.5171783 -0.4318396 0.6663794 -1.3278742 0.5603712 -0.5049018 0.7163366 -1.0880662 50 Ge -1.0880662 0.5049018 0.7163366 0.4318396 -0.9995749 -0.5171783 0.5603712 -0.6663794 -1.3278742 51 Ge -1.0880662 0.5049018 -0.7163366 0.4318396 -0.9995749 0.5171783 -0.5603712 0.6663794 -1.3278742 52 Ge -1.3278742 -0.5603712 -0.6663794 -0.7163366 -1.0880662 -0.5049018 -0.5171783 -0.4318396 -0.9995749 53 Ge -1.3278742 0.5603712 -0.6663794 0.7163366 -1.0880662 0.5049018 -0.5171783 0.4318396 -0.9995749 54 Ge -0.9995749 0.5171783 0.4318396 0.6663794 -1.3278742 -0.5603712 0.5049018 -0.7163366 -1.0880662 55 Ge -0.9995749 -0.5171783 -0.4318396 -0.6663794 -1.3278742 -0.5603712 -0.5049018 -0.7163366 -1.0880662 56 Ge -0.9995749 -0.4318396 0.5171783 -0.5049018 -1.0880662 0.7163366 0.6663794 0.5603712 -1.3278742 57 Ge -1.0770035 -0.5046458 -0.4811527 -0.4811527 -1.0770035 -0.5046458 -0.5046458 -0.4811527 -1.0770035 58 Ge -1.0770035 0.4811527 -0.5046458 0.5046458 -1.0770035 0.4811527 -0.4811527 0.5046458 -1.0770035 59 Ge -1.0770035 0.4811527 0.5046458 0.5046458 -1.0770035 -0.4811527 0.4811527 -0.5046458 -1.0770035 60 Ge -1.0770035 -0.4811527 0.5046458 -0.5046458 -1.0770035 0.4811527 0.4811527 0.5046458 -1.0770035 61 Ge -1.0770035 0.5046458 0.4811527 0.4811527 -1.0770035 -0.5046458 0.5046458 -0.4811527 -1.0770035 62 Ge -1.0770035 -0.5046458 0.4811527 -0.4811527 -1.0770035 0.5046458 0.5046458 0.4811527 -1.0770035 63 Ge -1.0770035 0.5046458 -0.4811527 0.4811527 -1.0770035 0.5046458 -0.5046458 0.4811527 -1.0770035 64 Ge -1.0770035 -0.4811527 -0.5046458 -0.5046458 -1.0770035 -0.4811527 -0.4811527 -0.5046458 -1.0770035----------------------------------------------------------------------------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[ 16, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:04:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 19:04:55]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 1]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-43n (218)------------------------------ primitive cell ------------------------------Lattice vectors: a 12.674386030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.674386030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.674386030000001Atomic positions (fractional): 1 K 0.33655804860416 0.06644445366364 0.14056643654366 39.098 2 K 0.33655804860416 0.93355554633636 0.85943356345634 39.098 3 K 0.06644445366364 0.14056643654366 0.33655804860416 39.098 4 K 0.93355554633636 0.14056643654366 0.66344195139585 39.098 5 K 0.14056643654366 0.33655804860416 0.06644445366364 39.098 6 K 0.85943356345634 0.66344195139585 0.06644445366364 39.098 7 K 0.16344195139584 0.35943356345634 0.56644445366364 39.098 8 K 0.16344195139584 0.64056643654366 0.43355554633636 39.098 9 K 0.83655804860415 0.35943356345634 0.43355554633636 39.098 10 K 0.64056643654366 0.43355554633636 0.16344195139584 39.098 11 K 0.43355554633636 0.83655804860415 0.35943356345634 39.098 12 K 0.43355554633636 0.16344195139584 0.64056643654366 39.098 13 K 0.35943356345634 0.56644445366364 0.16344195139584 39.098 14 K 0.56644445366364 0.16344195139584 0.35943356345634 39.098 15 K 0.35943356345634 0.43355554633636 0.83655804860415 39.098 16 K 0.83365795990666 0.83365795990666 0.83365795990666 39.098 17 K 0.56644445366364 0.83655804860415 0.64056643654366 39.098 18 K 0.85943356345634 0.33655804860416 0.93355554633636 39.098 19 K 0.14056643654366 0.66344195139585 0.93355554633636 39.098 20 K 0.06644445366364 0.85943356345634 0.66344195139585 39.098 21 K 0.93355554633636 0.85943356345634 0.33655804860416 39.098 22 K 0.66344195139585 0.93355554633636 0.14056643654366 39.098 23 K 0.66344195139585 0.06644445366364 0.85943356345634 39.098 24 K 0.83655804860415 0.64056643654366 0.56644445366364 39.098 25 K 0.33365795990666 0.33365795990666 0.33365795990666 39.098 26 K 0.16634204009334 0.83365795990666 0.16634204009334 39.098 27 K 0.83365795990666 0.16634204009334 0.16634204009334 39.098 28 K 0.16634204009334 0.16634204009334 0.83365795990666 39.098 29 K 0.33365795990666 0.66634204009334 0.66634204009334 39.098 30 K 0.66634204009334 0.66634204009334 0.33365795990666 39.098 31 K 0.66634204009334 0.33365795990666 0.66634204009334 39.098 32 K 0.64056643654366 0.56644445366364 0.83655804860415 39.098 33 Ge 0.92224104262069 0.56581228492176 0.82086432511504 72.640 34 Ge 0.06581228492176 0.57775895737931 0.67913567488496 72.640 35 Ge 0.42224104262069 0.32086432511504 0.06581228492176 72.640 36 Ge 0.57775895737931 0.32086432511504 0.93418771507824 72.640 37 Ge 0.32086432511504 0.06581228492176 0.42224104262069 72.640 38 Ge 0.67913567488496 0.93418771507824 0.42224104262069 72.640 39 Ge 0.43418771507824 0.17913567488496 0.92224104262069 72.640 40 Ge 0.43418771507824 0.82086432511504 0.07775895737931 72.640 41 Ge 0.56581228492176 0.17913567488496 0.07775895737931 72.640 42 Ge 0.82086432511504 0.07775895737931 0.43418771507824 72.640 43 Ge 0.07775895737931 0.56581228492176 0.17913567488496 72.640 44 Ge 0.07775895737931 0.43418771507824 0.82086432511504 72.640 45 Ge 0.17913567488496 0.92224104262069 0.43418771507824 72.640 46 Ge 0.92224104262069 0.43418771507824 0.17913567488496 72.640 47 Ge 0.17913567488496 0.07775895737931 0.56581228492176 72.640 48 Ge 0.82086432511504 0.92224104262069 0.56581228492176 72.640 49 Ge 0.06581228492176 0.42224104262069 0.32086432511504 72.640 50 Ge 0.67913567488496 0.06581228492176 0.57775895737931 72.640 51 Ge 0.32086432511504 0.93418771507824 0.57775895737931 72.640 52 Ge 0.42224104262069 0.67913567488496 0.93418771507824 72.640 53 Ge 0.57775895737931 0.67913567488496 0.06581228492176 72.640 54 Ge 0.93418771507824 0.57775895737931 0.32086432511504 72.640 55 Ge 0.93418771507824 0.42224104262069 0.67913567488496 72.640 56 Ge 0.56581228492176 0.82086432511504 0.92224104262069 72.640 57 Ge 0.07161198260875 0.07161198260875 0.07161198260875 72.640 58 Ge 0.42838801739125 0.57161198260875 0.42838801739125 72.640 59 Ge 0.57161198260875 0.42838801739125 0.42838801739125 72.640 60 Ge 0.42838801739125 0.42838801739125 0.57161198260875 72.640 61 Ge 0.07161198260875 0.92838801739125 0.92838801739125 72.640 62 Ge 0.92838801739125 0.92838801739125 0.07161198260875 72.640 63 Ge 0.92838801739125 0.07161198260875 0.92838801739125 72.640 64 Ge 0.57161198260875 0.57161198260875 0.57161198260875 72.640-------------------------------- supercell ---------------------------------Lattice vectors: a 12.674386030000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.674386030000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.674386030000001Atomic positions (fractional): 1 K 0.33655804860416 0.06644445366364 0.14056643654366 39.098 > 1 2 K 0.33655804860416 0.93355554633636 0.85943356345634 39.098 > 2 3 K 0.06644445366364 0.14056643654366 0.33655804860416 39.098 > 3 4 K 0.93355554633636 0.14056643654366 0.66344195139585 39.098 > 4 5 K 0.14056643654366 0.33655804860416 0.06644445366364 39.098 > 5 6 K 0.85943356345634 0.66344195139585 0.06644445366364 39.098 > 6 7 K 0.16344195139584 0.35943356345634 0.56644445366364 39.098 > 7 8 K 0.16344195139584 0.64056643654366 0.43355554633636 39.098 > 8 9 K 0.83655804860415 0.35943356345634 0.43355554633636 39.098 > 9 10 K 0.64056643654366 0.43355554633636 0.16344195139584 39.098 > 10 11 K 0.43355554633636 0.83655804860415 0.35943356345634 39.098 > 11 12 K 0.43355554633636 0.16344195139584 0.64056643654366 39.098 > 12 13 K 0.35943356345634 0.56644445366364 0.16344195139584 39.098 > 13 14 K 0.56644445366364 0.16344195139584 0.35943356345634 39.098 > 14 15 K 0.35943356345634 0.43355554633636 0.83655804860415 39.098 > 15 16 K 0.83365795990666 0.83365795990666 0.83365795990666 39.098 > 16 17 K 0.56644445366364 0.83655804860415 0.64056643654366 39.098 > 17 18 K 0.85943356345634 0.33655804860416 0.93355554633636 39.098 > 18 19 K 0.14056643654366 0.66344195139585 0.93355554633636 39.098 > 19 20 K 0.06644445366364 0.85943356345634 0.66344195139585 39.098 > 20 21 K 0.93355554633636 0.85943356345634 0.33655804860416 39.098 > 21 22 K 0.66344195139585 0.93355554633636 0.14056643654366 39.098 > 22 23 K 0.66344195139585 0.06644445366364 0.85943356345634 39.098 > 23 24 K 0.83655804860415 0.64056643654366 0.56644445366364 39.098 > 24 25 K 0.33365795990666 0.33365795990666 0.33365795990666 39.098 > 25 26 K 0.16634204009334 0.83365795990666 0.16634204009334 39.098 > 26 27 K 0.83365795990666 0.16634204009334 0.16634204009334 39.098 > 27 28 K 0.16634204009334 0.16634204009334 0.83365795990666 39.098 > 28 29 K 0.33365795990666 0.66634204009334 0.66634204009334 39.098 > 29 30 K 0.66634204009334 0.66634204009334 0.33365795990666 39.098 > 30 31 K 0.66634204009334 0.33365795990666 0.66634204009334 39.098 > 31 32 K 0.64056643654366 0.56644445366364 0.83655804860415 39.098 > 32 33 Ge 0.92224104262069 0.56581228492176 0.82086432511504 72.640 > 33 34 Ge 0.06581228492176 0.57775895737931 0.67913567488496 72.640 > 34 35 Ge 0.42224104262069 0.32086432511504 0.06581228492176 72.640 > 35 36 Ge 0.57775895737931 0.32086432511504 0.93418771507824 72.640 > 36 37 Ge 0.32086432511504 0.06581228492176 0.42224104262069 72.640 > 37 38 Ge 0.67913567488496 0.93418771507824 0.42224104262069 72.640 > 38 39 Ge 0.43418771507824 0.17913567488496 0.92224104262069 72.640 > 39 40 Ge 0.43418771507824 0.82086432511504 0.07775895737931 72.640 > 40 41 Ge 0.56581228492176 0.17913567488496 0.07775895737931 72.640 > 41 42 Ge 0.82086432511504 0.07775895737931 0.43418771507824 72.640 > 42 43 Ge 0.07775895737931 0.56581228492176 0.17913567488496 72.640 > 43 44 Ge 0.07775895737931 0.43418771507824 0.82086432511504 72.640 > 44 45 Ge 0.17913567488496 0.92224104262069 0.43418771507824 72.640 > 45 46 Ge 0.92224104262069 0.43418771507824 0.17913567488496 72.640 > 46 47 Ge 0.17913567488496 0.07775895737931 0.56581228492176 72.640 > 47 48 Ge 0.82086432511504 0.92224104262069 0.56581228492176 72.640 > 48 49 Ge 0.06581228492176 0.42224104262069 0.32086432511504 72.640 > 49 50 Ge 0.67913567488496 0.06581228492176 0.57775895737931 72.640 > 50 51 Ge 0.32086432511504 0.93418771507824 0.57775895737931 72.640 > 51 52 Ge 0.42224104262069 0.67913567488496 0.93418771507824 72.640 > 52 53 Ge 0.57775895737931 0.67913567488496 0.06581228492176 72.640 > 53 54 Ge 0.93418771507824 0.57775895737931 0.32086432511504 72.640 > 54 55 Ge 0.93418771507824 0.42224104262069 0.67913567488496 72.640 > 55 56 Ge 0.56581228492176 0.82086432511504 0.92224104262069 72.640 > 56 57 Ge 0.07161198260875 0.07161198260875 0.07161198260875 72.640 > 57 58 Ge 0.42838801739125 0.57161198260875 0.42838801739125 72.640 > 58 59 Ge 0.57161198260875 0.42838801739125 0.42838801739125 72.640 > 59 60 Ge 0.42838801739125 0.42838801739125 0.57161198260875 72.640 > 60 61 Ge 0.07161198260875 0.92838801739125 0.92838801739125 72.640 > 61 62 Ge 0.92838801739125 0.92838801739125 0.07161198260875 72.640 > 62 63 Ge 0.92838801739125 0.07161198260875 0.92838801739125 72.640 > 63 64 Ge 0.57161198260875 0.57161198260875 0.57161198260875 72.640 > 64----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.2339445 0.0000000 0.0000000 0.0000000 7.2339445 0.0000000 0.0000000 0.0000000 7.2339445-------------------------- Born effective charges -------------------------- 1 K 1.1799553 0.0258476 -0.2656901 0.2069758 1.0250216 -0.1893597 -0.1415562 -0.0451908 1.1263167 2 K 1.1799553 -0.0258476 0.2656901 -0.2069758 1.0250216 -0.1893597 0.1415562 -0.0451908 1.1263167 3 K 1.0250216 -0.1893597 0.2069758 -0.0451908 1.1263167 -0.1415562 0.0258476 -0.2656901 1.1799553 4 K 1.0250216 0.1893597 0.2069758 0.0451908 1.1263167 0.1415562 0.0258476 0.2656901 1.1799553 5 K 1.1263167 -0.1415562 -0.0451908 -0.2656901 1.1799553 0.0258476 -0.1893597 0.2069758 1.0250216 6 K 1.1263167 -0.1415562 0.0451908 -0.2656901 1.1799553 -0.0258476 0.1893597 -0.2069758 1.0250216 7 K 1.1799553 -0.2656901 -0.0258476 -0.1415562 1.1263167 0.0451908 -0.2069758 0.1893597 1.0250216 8 K 1.1799553 0.2656901 0.0258476 0.1415562 1.1263167 0.0451908 0.2069758 0.1893597 1.0250216 9 K 1.1799553 0.2656901 -0.0258476 0.1415562 1.1263167 -0.0451908 -0.2069758 -0.1893597 1.0250216 10 K 1.1263167 0.0451908 0.1415562 0.1893597 1.0250216 0.2069758 0.2656901 0.0258476 1.1799553 11 K 1.0250216 -0.2069758 -0.1893597 -0.0258476 1.1799553 0.2656901 -0.0451908 0.1415562 1.1263167 12 K 1.0250216 0.2069758 0.1893597 0.0258476 1.1799553 0.2656901 0.0451908 0.1415562 1.1263167 13 K 1.1263167 0.0451908 -0.1415562 0.1893597 1.0250216 -0.2069758 -0.2656901 -0.0258476 1.1799553 14 K 1.0250216 -0.2069758 0.1893597 -0.0258476 1.1799553 -0.2656901 0.0451908 -0.1415562 1.1263167 15 K 1.1263167 -0.0451908 0.1415562 -0.1893597 1.0250216 -0.2069758 0.2656901 -0.0258476 1.1799553 16 K 1.1612253 0.0139902 0.2133744 0.2133744 1.1612253 0.0139902 0.0139902 0.2133744 1.1612253 17 K 1.0250216 0.2069758 -0.1893597 0.0258476 1.1799553 -0.2656901 -0.0451908 -0.1415562 1.1263167 18 K 1.1263167 0.1415562 -0.0451908 0.2656901 1.1799553 -0.0258476 -0.1893597 -0.2069758 1.0250216 19 K 1.1263167 0.1415562 0.0451908 0.2656901 1.1799553 0.0258476 0.1893597 0.2069758 1.0250216 20 K 1.0250216 0.1893597 -0.2069758 0.0451908 1.1263167 -0.1415562 -0.0258476 -0.2656901 1.1799553 21 K 1.0250216 -0.1893597 -0.2069758 -0.0451908 1.1263167 0.1415562 -0.0258476 0.2656901 1.1799553 22 K 1.1799553 0.0258476 0.2656901 0.2069758 1.0250216 0.1893597 0.1415562 0.0451908 1.1263167 23 K 1.1799553 -0.0258476 -0.2656901 -0.2069758 1.0250216 0.1893597 -0.1415562 0.0451908 1.1263167 24 K 1.1799553 -0.2656901 0.0258476 -0.1415562 1.1263167 -0.0451908 0.2069758 -0.1893597 1.0250216 25 K 1.1612253 0.2133744 0.0139902 0.0139902 1.1612253 0.2133744 0.2133744 0.0139902 1.1612253 26 K 1.1612253 -0.0139902 0.2133744 -0.2133744 1.1612253 -0.0139902 0.0139902 -0.2133744 1.1612253 27 K 1.1612253 -0.0139902 -0.2133744 -0.2133744 1.1612253 0.0139902 -0.0139902 0.2133744 1.1612253 28 K 1.1612253 0.0139902 -0.2133744 0.2133744 1.1612253 -0.0139902 -0.0139902 -0.2133744 1.1612253 29 K 1.1612253 -0.2133744 -0.0139902 -0.0139902 1.1612253 0.2133744 -0.2133744 0.0139902 1.1612253 30 K 1.1612253 0.2133744 -0.0139902 0.0139902 1.1612253 -0.2133744 -0.2133744 -0.0139902 1.1612253 31 K 1.1612253 -0.2133744 0.0139902 -0.0139902 1.1612253 -0.2133744 0.2133744 -0.0139902 1.1612253 32 K 1.1263167 -0.0451908 -0.1415562 -0.1893597 1.0250216 0.2069758 -0.2656901 0.0258476 1.1799553 33 Ge -1.3278742 0.6663794 0.5603712 0.5171783 -0.9995749 -0.4318396 0.7163366 -0.5049018 -1.0880662 34 Ge -0.9995749 -0.5171783 0.4318396 -0.6663794 -1.3278742 0.5603712 0.5049018 0.7163366 -1.0880662 35 Ge -1.3278742 0.5603712 0.6663794 0.7163366 -1.0880662 -0.5049018 0.5171783 -0.4318396 -0.9995749 36 Ge -1.3278742 -0.5603712 0.6663794 -0.7163366 -1.0880662 0.5049018 0.5171783 0.4318396 -0.9995749 37 Ge -1.0880662 -0.5049018 0.7163366 -0.4318396 -0.9995749 0.5171783 0.5603712 0.6663794 -1.3278742 38 Ge -1.0880662 -0.5049018 -0.7163366 -0.4318396 -0.9995749 -0.5171783 -0.5603712 -0.6663794 -1.3278742 39 Ge -0.9995749 -0.4318396 -0.5171783 -0.5049018 -1.0880662 -0.7163366 -0.6663794 -0.5603712 -1.3278742 40 Ge -0.9995749 0.4318396 0.5171783 0.5049018 -1.0880662 -0.7163366 0.6663794 -0.5603712 -1.3278742 41 Ge -0.9995749 0.4318396 -0.5171783 0.5049018 -1.0880662 0.7163366 -0.6663794 0.5603712 -1.3278742 42 Ge -1.0880662 -0.7163366 0.5049018 -0.5603712 -1.3278742 0.6663794 0.4318396 0.5171783 -0.9995749 43 Ge -1.3278742 -0.6663794 0.5603712 -0.5171783 -0.9995749 0.4318396 0.7163366 0.5049018 -1.0880662 44 Ge -1.3278742 0.6663794 -0.5603712 0.5171783 -0.9995749 0.4318396 -0.7163366 0.5049018 -1.0880662 45 Ge -1.0880662 -0.7163366 -0.5049018 -0.5603712 -1.3278742 -0.6663794 -0.4318396 -0.5171783 -0.9995749 46 Ge -1.3278742 -0.6663794 -0.5603712 -0.5171783 -0.9995749 -0.4318396 -0.7163366 -0.5049018 -1.0880662 47 Ge -1.0880662 0.7163366 0.5049018 0.5603712 -1.3278742 -0.6663794 0.4318396 -0.5171783 -0.9995749 48 Ge -1.0880662 0.7163366 -0.5049018 0.5603712 -1.3278742 0.6663794 -0.4318396 0.5171783 -0.9995749 49 Ge -0.9995749 0.5171783 -0.4318396 0.6663794 -1.3278742 0.5603712 -0.5049018 0.7163366 -1.0880662 50 Ge -1.0880662 0.5049018 0.7163366 0.4318396 -0.9995749 -0.5171783 0.5603712 -0.6663794 -1.3278742 51 Ge -1.0880662 0.5049018 -0.7163366 0.4318396 -0.9995749 0.5171783 -0.5603712 0.6663794 -1.3278742 52 Ge -1.3278742 -0.5603712 -0.6663794 -0.7163366 -1.0880662 -0.5049018 -0.5171783 -0.4318396 -0.9995749 53 Ge -1.3278742 0.5603712 -0.6663794 0.7163366 -1.0880662 0.5049018 -0.5171783 0.4318396 -0.9995749 54 Ge -0.9995749 0.5171783 0.4318396 0.6663794 -1.3278742 -0.5603712 0.5049018 -0.7163366 -1.0880662 55 Ge -0.9995749 -0.5171783 -0.4318396 -0.6663794 -1.3278742 -0.5603712 -0.5049018 -0.7163366 -1.0880662 56 Ge -0.9995749 -0.4318396 0.5171783 -0.5049018 -1.0880662 0.7163366 0.6663794 0.5603712 -1.3278742 57 Ge -1.0770035 -0.5046458 -0.4811527 -0.4811527 -1.0770035 -0.5046458 -0.5046458 -0.4811527 -1.0770035 58 Ge -1.0770035 0.4811527 -0.5046458 0.5046458 -1.0770035 0.4811527 -0.4811527 0.5046458 -1.0770035 59 Ge -1.0770035 0.4811527 0.5046458 0.5046458 -1.0770035 -0.4811527 0.4811527 -0.5046458 -1.0770035 60 Ge -1.0770035 -0.4811527 0.5046458 -0.5046458 -1.0770035 0.4811527 0.4811527 0.5046458 -1.0770035 61 Ge -1.0770035 0.5046458 0.4811527 0.4811527 -1.0770035 -0.5046458 0.5046458 -0.4811527 -1.0770035 62 Ge -1.0770035 -0.5046458 0.4811527 -0.4811527 -1.0770035 0.5046458 0.5046458 0.4811527 -1.0770035 63 Ge -1.0770035 0.5046458 -0.4811527 0.4811527 -1.0770035 0.5046458 -0.5046458 0.4811527 -1.0770035 64 Ge -1.0770035 -0.4811527 -0.5046458 -0.5046458 -1.0770035 -0.4811527 -0.4811527 -0.5046458 -1.0770035----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 4 4 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: 0.33, Number of G-points: 305, Lambda: 0.09Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/10) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 10Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 0.828 ( 0.000 -0.000 0.000) 0.000 0.828 ( 0.000 0.000 0.000) 0.000 0.828 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.905 ( -0.000 -0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 -0.000 0.000) 0.000 1.241 ( 0.000 -0.000 0.000) 0.000 1.292 ( 0.000 -0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.430 ( -0.000 -0.000 0.000) 0.000 1.430 ( -0.000 -0.000 0.000) 0.000 1.574 ( -0.000 -0.000 0.000) 0.000 1.574 ( -0.000 0.000 0.000) 0.000 1.668 ( 0.000 -0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 -0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 -0.000 0.000) 0.000 1.767 ( 0.000 -0.000 0.000) 0.000 1.767 ( 0.000 -0.000 0.000) 0.000 1.767 ( 0.000 -0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.833 ( -0.000 -0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 -0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 -0.000 0.000) 0.000 1.877 ( 0.000 -0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.170 ( -0.000 -0.000 0.000) 0.000 2.170 ( -0.000 -0.000 0.000) 0.000 2.193 ( -0.000 0.000 0.000) 0.000 2.193 ( -0.000 0.000 0.000) 0.000 2.281 ( 0.000 -0.000 0.000) 0.000 2.281 ( 0.000 -0.000 0.000) 0.000 2.281 ( 0.000 -0.000 0.000) 0.000 2.291 ( 0.000 -0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 -0.000 0.000) 0.000 2.454 ( 0.000 -0.000 0.000) 0.000 2.454 ( -0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 -0.000 0.000) 0.000 2.574 ( 0.000 -0.000 0.000) 0.000 2.574 ( 0.000 -0.000 0.000) 0.000 2.593 ( 0.000 -0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 -0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 -0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.733 ( -0.000 -0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.816 ( -0.000 0.000 0.000) 0.000 2.816 ( -0.000 -0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( -0.000 -0.000 0.000) 0.000 2.925 ( -0.000 -0.000 0.000) 0.000 2.979 ( -0.000 -0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 -0.000 0.000) 0.000 2.986 ( -0.000 -0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.176 ( -0.000 -0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.176 ( -0.000 -0.000 0.000) 0.000 3.212 ( 0.000 -0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.294 ( -0.000 -0.000 0.000) 0.000 3.294 ( -0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.580 ( -0.000 -0.000 0.000) 0.000 3.580 ( 0.000 -0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.619 ( -0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.619 ( -0.000 -0.000 0.000) 0.000 3.651 ( -0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 3.937 ( -0.000 -0.000 0.000) 0.000 3.937 ( 0.000 -0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 -0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 -0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.076 ( -0.000 -0.000 0.000) 0.000 4.076 ( 0.000 -0.000 0.000) 0.000 4.086 ( 0.000 -0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.134 ( -0.000 -0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.202 ( -0.000 -0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.553 ( -0.000 -0.000 0.000) 0.000 4.553 ( 0.000 -0.000 0.000) 0.000 4.553 ( -0.000 -0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 -0.000 0.000) 0.000 4.742 ( 0.000 -0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 -0.000 0.000) 0.000 4.758 ( -0.000 -0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 -0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.866 ( -0.000 0.000 0.000) 0.000 4.905 ( 0.000 0.000 0.000) 0.000 4.905 ( 0.000 0.000 0.000) 0.000 5.625 ( 0.000 -0.000 0.000) 0.000 5.625 ( 0.000 -0.000 0.000) 0.000 5.625 ( 0.000 -0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 -0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.038 ( -0.000 -0.000 0.000) 0.000 6.060 ( 0.000 -0.000 0.000) 0.000 6.060 ( 0.000 0.000 0.000) 0.000 6.060 ( -0.000 0.000 0.000) 0.000 6.090 ( 0.000 -0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 -0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 -0.000 0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.136 ( -0.000 -0.000 0.000) 0.000 6.136 ( -0.000 0.000 0.000) 0.000 8.270 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 -0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.303 ( 0.000 0.000 0.000) 0.000 8.303 ( 0.000 0.000 0.000) 0.000 8.312 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/10) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 12Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.317 ( 15.387 0.000 0.000) 15.387 0.317 ( 15.387 0.000 0.000) 15.387 0.658 ( 32.013 0.000 0.000) 32.013 0.768 ( -5.731 0.000 0.000) 5.731 0.768 ( -5.731 0.000 0.000) 5.731 0.938 ( 9.934 0.000 0.000) 9.934 0.979 ( 5.760 0.000 0.000) 5.760 0.979 ( 5.760 0.000 0.000) 5.760 1.023 ( 10.526 0.000 0.000) 10.526 1.231 ( -0.088 0.000 0.000) 0.088 1.231 ( -0.088 0.000 0.000) 0.088 1.253 ( 0.377 0.000 0.000) 0.377 1.312 ( -1.675 0.000 0.000) 1.675 1.312 ( -1.675 0.000 0.000) 1.675 1.312 ( 0.976 0.000 0.000) 0.976 1.357 ( -1.790 0.000 0.000) 1.790 1.366 ( 2.994 0.000 0.000) 2.994 1.366 ( 2.994 0.000 0.000) 2.994 1.398 ( -2.575 0.000 0.000) 2.575 1.439 ( 0.652 0.000 0.000) 0.652 1.439 ( 0.652 0.000 0.000) 0.652 1.558 ( -5.005 0.000 0.000) 5.005 1.562 ( -1.230 0.000 0.000) 1.230 1.604 ( -5.308 0.000 0.000) 5.308 1.604 ( -5.308 0.000 0.000) 5.308 1.611 ( -4.764 0.000 0.000) 4.764 1.642 ( -0.952 0.000 0.000) 0.952 1.678 ( -4.320 0.000 0.000) 4.320 1.678 ( -3.022 0.000 0.000) 3.022 1.678 ( -3.022 0.000 0.000) 3.022 1.683 ( -5.271 0.000 0.000) 5.271 1.711 ( -2.058 0.000 0.000) 2.058 1.737 ( -0.761 0.000 0.000) 0.761 1.737 ( -0.761 0.000 0.000) 0.761 1.757 ( -0.236 0.000 0.000) 0.236 1.757 ( -0.236 0.000 0.000) 0.236 1.769 ( -4.080 0.000 0.000) 4.080 1.807 ( -0.971 0.000 0.000) 0.971 1.808 ( -1.338 0.000 0.000) 1.338 1.808 ( -1.338 0.000 0.000) 1.338 1.836 ( -0.727 0.000 0.000) 0.727 1.836 ( -0.727 0.000 0.000) 0.727 1.860 ( 2.136 0.000 0.000) 2.136 1.868 ( -0.280 0.000 0.000) 0.280 1.868 ( -0.280 0.000 0.000) 0.280 1.877 ( 0.435 0.000 0.000) 0.435 1.927 ( -2.331 0.000 0.000) 2.331 1.950 ( -1.349 0.000 0.000) 1.349 2.155 ( -1.002 0.000 0.000) 1.002 2.160 ( -2.150 0.000 0.000) 2.150 2.199 ( 1.945 0.000 0.000) 1.945 2.199 ( 1.945 0.000 0.000) 1.945 2.247 ( 3.410 0.000 0.000) 3.410 2.260 ( -0.959 0.000 0.000) 0.959 2.260 ( -0.959 0.000 0.000) 0.959 2.310 ( 0.120 0.000 0.000) 0.120 2.317 ( 2.216 0.000 0.000) 2.216 2.317 ( 2.216 0.000 0.000) 2.216 2.340 ( 2.259 0.000 0.000) 2.259 2.353 ( 1.984 0.000 0.000) 1.984 2.362 ( 2.056 0.000 0.000) 2.056 2.362 ( 2.056 0.000 0.000) 2.056 2.386 ( 2.136 0.000 0.000) 2.136 2.409 ( 3.138 0.000 0.000) 3.138 2.428 ( -0.671 0.000 0.000) 0.671 2.474 ( 1.305 0.000 0.000) 1.305 2.474 ( 1.305 0.000 0.000) 1.305 2.514 ( 0.589 0.000 0.000) 0.589 2.521 ( -2.097 0.000 0.000) 2.097 2.527 ( 0.561 0.000 0.000) 0.561 2.527 ( 0.561 0.000 0.000) 0.561 2.565 ( -1.481 0.000 0.000) 1.481 2.565 ( -1.481 0.000 0.000) 1.481 2.575 ( 1.453 0.000 0.000) 1.453 2.584 ( 0.122 0.000 0.000) 0.122 2.658 ( 4.606 0.000 0.000) 4.606 2.664 ( 2.178 0.000 0.000) 2.178 2.664 ( 2.178 0.000 0.000) 2.178 2.665 ( -3.010 0.000 0.000) 3.010 2.688 ( -0.906 0.000 0.000) 0.906 2.703 ( -3.235 0.000 0.000) 3.235 2.726 ( -0.173 0.000 0.000) 0.173 2.726 ( -0.173 0.000 0.000) 0.173 2.763 ( 1.398 0.000 0.000) 1.398 2.763 ( 1.398 0.000 0.000) 1.398 2.797 ( -0.275 0.000 0.000) 0.275 2.797 ( -0.275 0.000 0.000) 0.275 2.808 ( -2.487 0.000 0.000) 2.487 2.898 ( -4.993 0.000 0.000) 4.993 2.905 ( -2.859 0.000 0.000) 2.859 2.909 ( -0.569 0.000 0.000) 0.569 2.909 ( -0.569 0.000 0.000) 0.569 2.966 ( -1.907 0.000 0.000) 1.907 2.966 ( -1.907 0.000 0.000) 1.907 2.988 ( 0.525 0.000 0.000) 0.525 3.023 ( 0.376 0.000 0.000) 0.376 3.104 ( -1.136 0.000 0.000) 1.136 3.105 ( 0.770 0.000 0.000) 0.770 3.115 ( -0.449 0.000 0.000) 0.449 3.115 ( -0.449 0.000 0.000) 0.449 3.121 ( -1.584 0.000 0.000) 1.584 3.167 ( -0.959 0.000 0.000) 0.959 3.167 ( -0.959 0.000 0.000) 0.959 3.169 ( -0.763 0.000 0.000) 0.763 3.243 ( 1.738 0.000 0.000) 1.738 3.248 ( 2.519 0.000 0.000) 2.519 3.285 ( -0.190 0.000 0.000) 0.190 3.285 ( -0.190 0.000 0.000) 0.190 3.293 ( 0.133 0.000 0.000) 0.133 3.309 ( 0.992 0.000 0.000) 0.992 3.316 ( 2.009 0.000 0.000) 2.009 3.323 ( 2.332 0.000 0.000) 2.332 3.443 ( 2.216 0.000 0.000) 2.216 3.564 ( -1.886 0.000 0.000) 1.886 3.584 ( 0.200 0.000 0.000) 0.200 3.584 ( 0.200 0.000 0.000) 0.200 3.631 ( 0.918 0.000 0.000) 0.918 3.631 ( 0.918 0.000 0.000) 0.918 3.662 ( 0.970 0.000 0.000) 0.970 3.693 ( -0.519 0.000 0.000) 0.519 3.849 ( 1.579 0.000 0.000) 1.579 3.851 ( 1.988 0.000 0.000) 1.988 3.930 ( -0.343 0.000 0.000) 0.343 3.930 ( -0.343 0.000 0.000) 0.343 3.937 ( -0.780 0.000 0.000) 0.780 3.953 ( -1.985 0.000 0.000) 1.985 3.970 ( -1.044 0.000 0.000) 1.044 3.970 ( -1.044 0.000 0.000) 1.044 4.025 ( 0.878 0.000 0.000) 0.878 4.032 ( -2.449 0.000 0.000) 2.449 4.082 ( 0.634 0.000 0.000) 0.634 4.082 ( 0.634 0.000 0.000) 0.634 4.088 ( -1.167 0.000 0.000) 1.167 4.108 ( 1.440 0.000 0.000) 1.440 4.108 ( 1.440 0.000 0.000) 1.440 4.132 ( 0.055 0.000 0.000) 0.055 4.132 ( 0.055 0.000 0.000) 0.055 4.153 ( -1.619 0.000 0.000) 1.619 4.196 ( 2.541 0.000 0.000) 2.541 4.214 ( 1.848 0.000 0.000) 1.848 4.236 ( -1.775 0.000 0.000) 1.775 4.236 ( -1.775 0.000 0.000) 1.775 4.257 ( 0.103 0.000 0.000) 0.103 4.321 ( -1.989 0.000 0.000) 1.989 4.554 ( 0.061 0.000 0.000) 0.061 4.554 ( 0.061 0.000 0.000) 0.061 4.585 ( 2.986 0.000 0.000) 2.986 4.709 ( -1.134 0.000 0.000) 1.134 4.719 ( 1.010 0.000 0.000) 1.010 4.736 ( 0.407 0.000 0.000) 0.407 4.753 ( 0.912 0.000 0.000) 0.912 4.758 ( -0.048 0.000 0.000) 0.048 4.758 ( 0.063 0.000 0.000) 0.063 4.758 ( -0.034 0.000 0.000) 0.034 4.790 ( -1.164 0.000 0.000) 1.164 4.809 ( -1.135 0.000 0.000) 1.135 4.833 ( 1.373 0.000 0.000) 1.373 4.858 ( -0.328 0.000 0.000) 0.328 4.894 ( -1.066 0.000 0.000) 1.066 4.894 ( -1.067 0.000 0.000) 1.067 5.627 ( 0.154 0.000 0.000) 0.154 5.627 ( 0.154 0.000 0.000) 0.154 5.662 ( 1.033 0.000 0.000) 1.033 5.697 ( -0.103 0.000 0.000) 0.103 5.744 ( -0.656 0.000 0.000) 0.656 5.747 ( -0.510 0.000 0.000) 0.510 6.029 ( -0.308 0.000 0.000) 0.308 6.029 ( -0.308 0.000 0.000) 0.308 6.036 ( 0.302 0.000 0.000) 0.302 6.037 ( -0.055 0.000 0.000) 0.055 6.037 ( -0.055 0.000 0.000) 0.055 6.046 ( -0.166 0.000 0.000) 0.166 6.065 ( 0.475 0.000 0.000) 0.475 6.065 ( 0.438 0.000 0.000) 0.438 6.065 ( 0.481 0.000 0.000) 0.481 6.089 ( -0.389 0.000 0.000) 0.389 6.094 ( 0.329 0.000 0.000) 0.329 6.094 ( 0.329 0.000 0.000) 0.329 6.113 ( -0.364 0.000 0.000) 0.364 6.113 ( -0.364 0.000 0.000) 0.364 6.123 ( 0.597 0.000 0.000) 0.597 6.136 ( -0.014 0.000 0.000) 0.014 6.136 ( -0.014 0.000 0.000) 0.014 6.152 ( -0.574 0.000 0.000) 0.574 8.275 ( 0.413 0.000 0.000) 0.413 8.292 ( -0.246 0.000 0.000) 0.246 8.294 ( -0.001 0.000 0.000) 0.001 8.294 ( -0.001 0.000 0.000) 0.001 8.302 ( -0.030 0.000 0.000) 0.030 8.302 ( -0.017 0.000 0.000) 0.017 8.313 ( 0.120 0.000 0.000) 0.120 8.321 ( -0.162 0.000 0.000) 0.162======================= Grid point 2 (3/10) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 12Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 0.000 0.000 0.000) 0.000 0.586 ( 0.000 0.000 0.000) 0.000 0.597 ( -0.000 0.000 0.000) 0.000 0.597 ( -0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.153 ( -9.674 0.000 0.000) 9.674 1.153 ( 9.674 0.000 0.000) 9.674 1.202 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.225 ( -22.822 0.000 0.000) 22.822 1.225 ( 22.822 0.000 0.000) 22.822 1.246 ( -9.302 0.000 0.000) 9.302 1.246 ( 9.302 0.000 0.000) 9.302 1.314 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.364 ( -4.100 0.000 0.000) 4.100 1.364 ( 4.100 0.000 0.000) 4.100 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.554 ( -0.000 0.000 0.000) 0.000 1.554 ( -0.000 0.000 0.000) 0.000 1.569 ( -2.774 0.000 0.000) 2.774 1.569 ( 2.774 0.000 0.000) 2.774 1.579 ( -2.681 0.000 0.000) 2.681 1.579 ( 2.681 0.000 0.000) 2.681 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.681 ( -2.597 0.000 0.000) 2.597 1.681 ( 2.597 0.000 0.000) 2.597 1.730 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.776 ( -2.962 0.000 0.000) 2.962 1.776 ( 2.962 0.000 0.000) 2.962 1.793 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.890 ( -0.346 0.000 0.000) 0.346 1.890 ( 0.346 0.000 0.000) 0.346 1.902 ( -2.037 0.000 0.000) 2.037 1.902 ( 2.037 0.000 0.000) 2.037 2.141 ( -0.200 0.000 0.000) 0.200 2.141 ( 0.200 0.000 0.000) 0.200 2.208 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.297 ( -1.490 0.000 0.000) 1.490 2.297 ( 1.490 0.000 0.000) 1.490 2.349 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.373 ( -0.072 0.000 0.000) 0.072 2.373 ( 0.072 0.000 0.000) 0.072 2.386 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.427 ( -0.103 0.000 0.000) 0.103 2.427 ( 0.103 0.000 0.000) 0.103 2.471 ( -2.019 0.000 0.000) 2.019 2.471 ( 2.019 0.000 0.000) 2.019 2.486 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.565 ( -5.072 0.000 0.000) 5.072 2.565 ( 5.072 0.000 0.000) 5.072 2.590 ( -0.203 0.000 0.000) 0.203 2.590 ( 0.203 0.000 0.000) 0.203 2.661 ( -0.856 0.000 0.000) 0.856 2.661 ( 0.856 0.000 0.000) 0.856 2.699 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.780 ( -2.989 0.000 0.000) 2.989 2.780 ( 2.989 0.000 0.000) 2.989 2.810 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.831 ( -0.955 0.000 0.000) 0.955 2.831 ( 0.955 0.000 0.000) 0.955 2.901 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.008 ( -1.321 0.000 0.000) 1.321 3.008 ( 1.321 0.000 0.000) 1.321 3.094 ( -0.223 0.000 0.000) 0.223 3.094 ( 0.223 0.000 0.000) 0.223 3.118 ( -0.000 0.000 0.000) 0.000 3.118 ( -0.000 0.000 0.000) 0.000 3.144 ( -1.685 0.000 0.000) 1.685 3.144 ( 1.685 0.000 0.000) 1.685 3.150 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.267 ( -0.632 0.000 0.000) 0.632 3.267 ( 0.632 0.000 0.000) 0.632 3.283 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.310 ( -1.071 0.000 0.000) 1.071 3.310 ( 1.071 0.000 0.000) 1.071 3.343 ( -0.351 0.000 0.000) 0.351 3.343 ( 0.351 0.000 0.000) 0.351 3.507 ( -3.628 0.000 0.000) 3.628 3.507 ( 3.628 0.000 0.000) 3.628 3.586 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.681 ( -0.781 0.000 0.000) 0.781 3.681 ( 0.781 0.000 0.000) 0.781 3.887 ( -1.437 0.000 0.000) 1.437 3.887 ( 1.437 0.000 0.000) 1.437 3.908 ( -1.565 0.000 0.000) 1.565 3.908 ( 1.565 0.000 0.000) 1.565 3.929 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 4.025 ( -0.701 0.000 0.000) 0.701 4.025 ( 0.701 0.000 0.000) 0.701 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.105 ( -2.459 0.000 0.000) 2.459 4.105 ( 2.459 0.000 0.000) 2.459 4.115 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.231 ( -0.818 0.000 0.000) 0.818 4.231 ( 0.818 0.000 0.000) 0.818 4.276 ( -2.150 0.000 0.000) 2.150 4.276 ( 2.150 0.000 0.000) 2.150 4.555 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.655 ( -3.624 0.000 0.000) 3.624 4.655 ( 3.624 0.000 0.000) 3.624 4.742 ( -1.012 0.000 0.000) 1.012 4.742 ( 1.012 0.000 0.000) 1.012 4.759 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.765 ( -0.222 0.000 0.000) 0.222 4.765 ( 0.222 0.000 0.000) 0.222 4.777 ( -1.114 0.000 0.000) 1.114 4.777 ( 1.114 0.000 0.000) 1.114 4.862 ( -0.668 0.000 0.000) 0.668 4.862 ( 0.668 0.000 0.000) 0.668 4.872 ( -0.211 0.000 0.000) 0.211 4.872 ( 0.211 0.000 0.000) 0.211 5.629 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.686 ( -1.072 0.000 0.000) 1.072 5.686 ( 1.072 0.000 0.000) 1.072 5.738 ( -0.180 0.000 0.000) 0.180 5.738 ( 0.180 0.000 0.000) 0.180 6.025 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.042 ( -0.277 0.000 0.000) 0.277 6.042 ( 0.277 0.000 0.000) 0.277 6.071 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.078 ( -0.678 0.000 0.000) 0.678 6.078 ( 0.678 0.000 0.000) 0.678 6.101 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.105 ( -0.000 0.000 0.000) 0.000 6.105 ( -0.000 0.000 0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.138 ( -0.830 0.000 0.000) 0.830 6.138 ( 0.830 0.000 0.000) 0.830 8.284 ( -0.506 0.000 0.000) 0.506 8.284 ( 0.506 0.000 0.000) 0.506 8.294 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.302 ( -0.017 0.000 0.000) 0.017 8.302 ( 0.017 0.000 0.000) 0.017 8.317 ( -0.215 0.000 0.000) 0.215 8.317 ( 0.215 0.000 0.000) 0.215======================= Grid point 6 (4/10) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 18Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.456 ( 11.241 11.241 0.000) 15.897 0.604 ( 14.286 14.286 0.000) 20.204 0.799 ( 16.432 16.432 0.000) 23.238 0.823 ( 1.669 1.669 0.000) 2.360 0.832 ( 2.145 2.145 0.000) 3.033 0.934 ( 3.923 3.923 0.000) 5.548 1.001 ( 3.022 3.022 0.000) 4.274 1.053 ( 5.750 5.750 0.000) 8.132 1.085 ( 6.211 6.211 0.000) 8.783 1.227 ( 0.329 0.329 0.000) 0.465 1.246 ( -3.351 -3.351 0.000) 4.739 1.247 ( 1.242 1.242 0.000) 1.756 1.292 ( 0.043 0.043 0.000) 0.061 1.302 ( -0.456 -0.456 0.000) 0.645 1.345 ( 1.562 1.562 0.000) 2.209 1.348 ( -0.254 -0.254 0.000) 0.360 1.371 ( 0.413 0.413 0.000) 0.584 1.385 ( 0.765 0.765 0.000) 1.082 1.406 ( 1.195 1.195 0.000) 1.689 1.431 ( 0.539 0.539 0.000) 0.762 1.463 ( 1.480 1.480 0.000) 2.093 1.530 ( -4.794 -4.794 0.000) 6.779 1.540 ( -2.453 -2.453 0.000) 3.469 1.559 ( -1.393 -1.393 0.000) 1.970 1.587 ( -3.395 -3.395 0.000) 4.801 1.595 ( -1.649 -1.649 0.000) 2.333 1.607 ( -3.051 -3.051 0.000) 4.315 1.641 ( -2.220 -2.220 0.000) 3.139 1.651 ( -2.927 -2.927 0.000) 4.140 1.670 ( -2.076 -2.076 0.000) 2.935 1.674 ( -2.258 -2.258 0.000) 3.194 1.680 ( -2.967 -2.967 0.000) 4.196 1.705 ( -1.725 -1.725 0.000) 2.439 1.719 ( -2.651 -2.651 0.000) 3.749 1.724 ( -0.889 -0.889 0.000) 1.258 1.743 ( -2.118 -2.118 0.000) 2.996 1.754 ( -1.232 -1.232 0.000) 1.742 1.771 ( -3.973 -3.973 0.000) 5.619 1.773 ( -1.291 -1.291 0.000) 1.826 1.796 ( -0.373 -0.373 0.000) 0.527 1.801 ( -1.271 -1.271 0.000) 1.797 1.808 ( -1.052 -1.052 0.000) 1.488 1.834 ( -0.526 -0.526 0.000) 0.743 1.857 ( -1.311 -1.311 0.000) 1.854 1.876 ( -0.573 -0.573 0.000) 0.810 1.887 ( 1.448 1.448 0.000) 2.048 1.929 ( -1.189 -1.189 0.000) 1.681 1.944 ( -0.857 -0.857 0.000) 1.213 2.155 ( -0.435 -0.435 0.000) 0.616 2.171 ( 0.448 0.448 0.000) 0.634 2.210 ( 1.205 1.205 0.000) 1.704 2.233 ( 2.182 2.182 0.000) 3.086 2.249 ( -0.655 -0.655 0.000) 0.926 2.261 ( 2.190 2.190 0.000) 3.097 2.289 ( -0.175 -0.175 0.000) 0.248 2.295 ( 0.563 0.563 0.000) 0.796 2.319 ( 1.327 1.327 0.000) 1.877 2.342 ( 0.873 0.873 0.000) 1.235 2.343 ( 0.415 0.415 0.000) 0.587 2.361 ( 1.250 1.250 0.000) 1.768 2.371 ( 1.615 1.615 0.000) 2.283 2.391 ( 2.333 2.333 0.000) 3.299 2.414 ( 1.922 1.922 0.000) 2.719 2.425 ( 2.170 2.170 0.000) 3.069 2.442 ( -0.222 -0.222 0.000) 0.314 2.455 ( 0.578 0.578 0.000) 0.818 2.484 ( 1.527 1.527 0.000) 2.159 2.512 ( -0.162 -0.162 0.000) 0.229 2.519 ( -0.176 -0.176 0.000) 0.248 2.530 ( 0.423 0.423 0.000) 0.598 2.539 ( 0.544 0.544 0.000) 0.769 2.539 ( -1.296 -1.296 0.000) 1.833 2.562 ( -0.993 -0.993 0.000) 1.404 2.601 ( 0.205 0.205 0.000) 0.289 2.627 ( 0.770 0.770 0.000) 1.089 2.628 ( -0.813 -0.813 0.000) 1.149 2.656 ( -0.611 -0.611 0.000) 0.865 2.656 ( 0.023 0.023 0.000) 0.033 2.682 ( 1.217 1.217 0.000) 1.722 2.698 ( 0.701 0.701 0.000) 0.992 2.709 ( -0.012 -0.012 0.000) 0.016 2.733 ( 0.959 0.959 0.000) 1.357 2.735 ( -2.009 -2.009 0.000) 2.842 2.756 ( 0.559 0.559 0.000) 0.790 2.757 ( 0.441 0.441 0.000) 0.624 2.768 ( -0.850 -0.850 0.000) 1.202 2.781 ( 0.013 0.013 0.000) 0.019 2.818 ( -0.819 -0.819 0.000) 1.158 2.866 ( -2.131 -2.131 0.000) 3.014 2.869 ( -1.825 -1.825 0.000) 2.580 2.896 ( -1.297 -1.297 0.000) 1.834 2.921 ( -0.961 -0.961 0.000) 1.359 2.931 ( -1.509 -1.509 0.000) 2.133 2.943 ( -1.666 -1.666 0.000) 2.356 3.013 ( -0.343 -0.343 0.000) 0.485 3.018 ( 0.046 0.046 0.000) 0.065 3.079 ( -0.702 -0.702 0.000) 0.993 3.084 ( -0.617 -0.617 0.000) 0.873 3.122 ( -0.991 -0.991 0.000) 1.402 3.126 ( -0.152 -0.152 0.000) 0.215 3.147 ( 0.738 0.738 0.000) 1.043 3.155 ( 1.393 1.393 0.000) 1.970 3.174 ( 0.717 0.717 0.000) 1.015 3.210 ( 0.543 0.543 0.000) 0.768 3.220 ( -0.161 -0.161 0.000) 0.228 3.232 ( -0.473 -0.473 0.000) 0.669 3.284 ( -0.826 -0.826 0.000) 1.168 3.297 ( 0.849 0.849 0.000) 1.200 3.307 ( 1.277 1.277 0.000) 1.807 3.314 ( 0.022 0.022 0.000) 0.031 3.320 ( 0.816 0.816 0.000) 1.154 3.330 ( 0.722 0.722 0.000) 1.021 3.463 ( 2.090 2.090 0.000) 2.956 3.565 ( -0.564 -0.564 0.000) 0.798 3.582 ( -0.166 -0.166 0.000) 0.235 3.603 ( 1.252 1.252 0.000) 1.770 3.631 ( 0.232 0.232 0.000) 0.329 3.633 ( 0.113 0.113 0.000) 0.159 3.669 ( 0.631 0.631 0.000) 0.892 3.686 ( -0.740 -0.740 0.000) 1.046 3.863 ( 1.223 1.223 0.000) 1.729 3.863 ( 1.300 1.300 0.000) 1.839 3.927 ( -0.108 -0.108 0.000) 0.153 3.932 ( 0.116 0.116 0.000) 0.165 3.939 ( -1.269 -1.269 0.000) 1.794 3.949 ( 0.211 0.211 0.000) 0.299 3.963 ( -0.091 -0.091 0.000) 0.129 3.973 ( 0.216 0.216 0.000) 0.305 4.021 ( -0.008 -0.008 0.000) 0.011 4.032 ( -1.356 -1.356 0.000) 1.918 4.047 ( -0.833 -0.833 0.000) 1.178 4.066 ( -0.766 -0.766 0.000) 1.083 4.094 ( -0.505 -0.505 0.000) 0.714 4.096 ( 0.948 0.948 0.000) 1.341 4.120 ( -0.127 -0.127 0.000) 0.180 4.133 ( 0.897 0.897 0.000) 1.269 4.147 ( 0.723 0.723 0.000) 1.022 4.159 ( -2.103 -2.103 0.000) 2.974 4.181 ( -0.481 -0.481 0.000) 0.680 4.202 ( 0.748 0.748 0.000) 1.058 4.233 ( -0.536 -0.536 0.000) 0.758 4.244 ( -0.802 -0.802 0.000) 1.135 4.259 ( 0.829 0.829 0.000) 1.173 4.303 ( -1.442 -1.442 0.000) 2.040 4.554 ( -0.002 -0.002 0.000) 0.003 4.586 ( 1.633 1.633 0.000) 2.309 4.590 ( 1.722 1.722 0.000) 2.436 4.711 ( -0.597 -0.597 0.000) 0.844 4.722 ( 0.215 0.215 0.000) 0.305 4.743 ( 0.609 0.609 0.000) 0.861 4.750 ( -0.020 -0.020 0.000) 0.028 4.754 ( 0.075 0.075 0.000) 0.106 4.761 ( 0.227 0.227 0.000) 0.321 4.768 ( 0.533 0.533 0.000) 0.753 4.782 ( -0.617 -0.617 0.000) 0.872 4.816 ( -0.168 -0.168 0.000) 0.237 4.824 ( -0.046 -0.046 0.000) 0.065 4.848 ( -0.479 -0.479 0.000) 0.678 4.881 ( -1.234 -1.234 0.000) 1.745 4.884 ( -1.021 -1.021 0.000) 1.444 5.630 ( 0.243 0.243 0.000) 0.343 5.641 ( 0.718 0.718 0.000) 1.015 5.662 ( 0.510 0.510 0.000) 0.721 5.696 ( -0.117 -0.117 0.000) 0.166 5.736 ( -0.768 -0.768 0.000) 1.086 5.740 ( -0.512 -0.512 0.000) 0.725 6.028 ( -0.126 -0.126 0.000) 0.178 6.031 ( -0.072 -0.072 0.000) 0.102 6.031 ( -0.122 -0.122 0.000) 0.172 6.036 ( -0.039 -0.039 0.000) 0.056 6.038 ( 0.014 0.014 0.000) 0.019 6.042 ( -0.133 -0.133 0.000) 0.188 6.068 ( 0.408 0.408 0.000) 0.578 6.070 ( 0.436 0.436 0.000) 0.617 6.073 ( 0.515 0.515 0.000) 0.729 6.088 ( -0.031 -0.031 0.000) 0.044 6.096 ( 0.109 0.109 0.000) 0.154 6.096 ( 0.185 0.185 0.000) 0.262 6.111 ( -0.252 -0.252 0.000) 0.356 6.115 ( -0.150 -0.150 0.000) 0.213 6.119 ( -0.074 -0.074 0.000) 0.105 6.133 ( -0.023 -0.023 0.000) 0.033 6.136 ( 0.015 0.015 0.000) 0.022 6.155 ( -0.104 -0.104 0.000) 0.146 8.279 ( 0.360 0.360 0.000) 0.509 8.292 ( -0.069 -0.069 0.000) 0.097 8.294 ( -0.032 -0.032 0.000) 0.046 8.294 ( 0.000 0.000 0.000) 0.000 8.301 ( -0.079 -0.079 0.000) 0.112 8.302 ( -0.018 -0.018 0.000) 0.025 8.314 ( 0.058 0.058 0.000) 0.082 8.319 ( -0.142 -0.142 0.000) 0.201======================= Grid point 7 (5/10) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 18Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.676 ( -0.000 8.170 0.000) 8.170 0.692 ( 0.000 8.438 0.000) 8.438 0.788 ( 0.000 15.117 0.000) 15.117 0.794 ( -0.000 16.798 0.000) 16.798 1.018 ( 0.000 -5.225 0.000) 5.225 1.090 ( 0.000 -6.408 0.000) 6.408 1.116 ( 0.000 3.987 0.000) 3.987 1.163 ( 0.000 -0.782 0.000) 0.782 1.190 ( -0.000 0.757 0.000) 0.757 1.230 ( -0.000 0.647 0.000) 0.647 1.244 ( 0.000 1.874 0.000) 1.874 1.247 ( -0.000 2.895 0.000) 2.895 1.266 ( 0.000 4.097 0.000) 4.097 1.283 ( 0.000 0.325 0.000) 0.325 1.293 ( 0.000 0.305 0.000) 0.305 1.353 ( -0.000 -0.126 0.000) 0.126 1.372 ( 0.000 1.599 0.000) 1.599 1.377 ( 0.000 3.435 0.000) 3.435 1.402 ( 0.000 -0.214 0.000) 0.214 1.445 ( 0.000 2.521 0.000) 2.521 1.448 ( 0.000 1.855 0.000) 1.855 1.474 ( 0.000 0.234 0.000) 0.234 1.521 ( 0.000 -0.043 0.000) 0.043 1.545 ( -0.501 -3.218 0.000) 3.257 1.545 ( 0.501 -1.456 0.000) 1.539 1.546 ( -0.000 -2.752 0.000) 2.752 1.572 ( -0.000 0.519 0.000) 0.519 1.582 ( 0.000 -3.138 0.000) 3.138 1.603 ( 0.000 -0.506 0.000) 0.506 1.619 ( 0.000 0.400 0.000) 0.400 1.641 ( 0.000 -2.195 0.000) 2.195 1.661 ( 0.000 -2.906 0.000) 2.906 1.678 ( 0.000 -2.301 0.000) 2.301 1.683 ( -0.000 -4.528 0.000) 4.528 1.696 ( 0.000 -2.764 0.000) 2.764 1.737 ( 0.000 -4.975 0.000) 4.975 1.740 ( 0.000 -3.889 0.000) 3.889 1.759 ( 0.000 -1.619 0.000) 1.619 1.774 ( 0.000 -1.486 0.000) 1.486 1.778 ( 0.000 0.432 0.000) 0.432 1.791 ( 0.000 -0.094 0.000) 0.094 1.804 ( -0.000 -1.272 0.000) 1.272 1.831 ( 0.000 -2.444 0.000) 2.444 1.833 ( 0.000 -1.284 0.000) 1.284 1.874 ( 0.000 -2.299 0.000) 2.299 1.907 ( 0.000 0.298 0.000) 0.298 1.911 ( 0.000 -0.070 0.000) 0.070 1.916 ( 0.000 -0.086 0.000) 0.086 2.147 ( 0.000 0.847 0.000) 0.847 2.172 ( 0.000 1.761 0.000) 1.761 2.220 ( 0.000 1.781 0.000) 1.781 2.247 ( 0.000 3.035 0.000) 3.035 2.255 ( 0.000 -0.789 0.000) 0.789 2.280 ( 0.000 1.206 0.000) 1.206 2.309 ( 0.000 -1.160 0.000) 1.160 2.310 ( -0.000 0.098 0.000) 0.098 2.331 ( 0.000 2.334 0.000) 2.334 2.346 ( 0.000 -1.714 0.000) 1.714 2.368 ( 0.000 1.245 0.000) 1.245 2.373 ( 0.000 0.692 0.000) 0.692 2.397 ( 0.000 1.431 0.000) 1.431 2.405 ( 0.000 -1.788 0.000) 1.788 2.426 ( 0.000 2.822 0.000) 2.822 2.456 ( 0.000 1.484 0.000) 1.484 2.479 ( 0.000 -0.952 0.000) 0.952 2.482 ( 0.000 -0.134 0.000) 0.134 2.490 ( -0.000 1.243 0.000) 1.243 2.503 ( 0.000 1.878 0.000) 1.878 2.514 ( 0.000 -0.728 0.000) 0.728 2.531 ( 0.000 1.174 0.000) 1.174 2.534 ( 0.000 0.405 0.000) 0.405 2.540 ( 0.000 -1.403 0.000) 1.403 2.550 ( 0.000 -0.741 0.000) 0.741 2.585 ( -0.000 1.077 0.000) 1.077 2.591 ( 0.000 -0.594 0.000) 0.594 2.626 ( 0.000 0.964 0.000) 0.964 2.634 ( 0.000 -1.978 0.000) 1.978 2.665 ( 0.000 -2.325 0.000) 2.325 2.689 ( 0.000 0.927 0.000) 0.927 2.715 ( 0.000 1.355 0.000) 1.355 2.723 ( 0.000 -1.888 0.000) 1.888 2.730 ( -0.000 0.543 0.000) 0.543 2.749 ( 0.000 -1.222 0.000) 1.222 2.753 ( 0.000 0.933 0.000) 0.933 2.763 ( 0.000 0.506 0.000) 0.506 2.784 ( 0.000 0.140 0.000) 0.140 2.785 ( -0.000 -1.127 0.000) 1.127 2.800 ( 0.000 -1.046 0.000) 1.046 2.829 ( 0.000 -0.784 0.000) 0.784 2.851 ( 0.000 -2.034 0.000) 2.034 2.883 ( 0.000 1.341 0.000) 1.341 2.897 ( 0.000 -0.379 0.000) 0.379 2.912 ( 0.000 -1.297 0.000) 1.297 2.921 ( 0.000 -1.184 0.000) 1.184 3.008 ( 0.000 0.963 0.000) 0.963 3.009 ( 0.000 0.437 0.000) 0.437 3.080 ( 0.000 -1.205 0.000) 1.205 3.082 ( -0.000 -0.189 0.000) 0.189 3.102 ( 0.000 -1.524 0.000) 1.524 3.116 ( 0.000 -0.875 0.000) 0.875 3.156 ( 0.000 2.068 0.000) 2.068 3.173 ( 0.000 1.423 0.000) 1.423 3.186 ( 0.000 2.559 0.000) 2.559 3.201 ( 0.000 2.140 0.000) 2.140 3.227 ( 0.000 -1.900 0.000) 1.900 3.254 ( 0.000 -0.862 0.000) 0.862 3.257 ( -0.000 -1.608 0.000) 1.608 3.297 ( 0.000 0.319 0.000) 0.319 3.310 ( 0.000 0.069 0.000) 0.069 3.328 ( 0.000 -0.874 0.000) 0.874 3.333 ( 0.000 0.892 0.000) 0.892 3.341 ( 0.000 0.144 0.000) 0.144 3.519 ( 0.000 1.382 0.000) 1.382 3.519 ( -0.000 1.294 0.000) 1.294 3.594 ( 0.000 -0.169 0.000) 0.169 3.618 ( 0.000 2.428 0.000) 2.428 3.623 ( 0.000 -2.066 0.000) 2.066 3.634 ( 0.000 -0.422 0.000) 0.422 3.675 ( 0.000 0.172 0.000) 0.172 3.684 ( 0.000 0.308 0.000) 0.308 3.889 ( 0.000 0.494 0.000) 0.494 3.893 ( -0.000 0.882 0.000) 0.882 3.903 ( 0.000 -0.466 0.000) 0.466 3.913 ( 0.000 0.550 0.000) 0.550 3.943 ( 0.000 1.570 0.000) 1.570 3.950 ( -0.000 -0.453 0.000) 0.453 3.953 ( 0.000 1.224 0.000) 1.224 3.980 ( 0.000 1.608 0.000) 1.608 4.011 ( 0.000 -0.923 0.000) 0.923 4.032 ( 0.000 0.591 0.000) 0.591 4.055 ( 0.000 -3.732 0.000) 3.732 4.060 ( 0.000 -2.710 0.000) 2.710 4.077 ( 0.000 -2.215 0.000) 2.215 4.110 ( 0.000 0.826 0.000) 0.826 4.119 ( -0.000 0.657 0.000) 0.657 4.136 ( 0.000 0.107 0.000) 0.107 4.136 ( -0.000 1.104 0.000) 1.104 4.155 ( 0.000 0.200 0.000) 0.200 4.173 ( 0.000 -1.355 0.000) 1.355 4.210 ( 0.000 -1.703 0.000) 1.703 4.232 ( -0.000 -1.177 0.000) 1.177 4.236 ( 0.000 0.578 0.000) 0.578 4.267 ( 0.000 0.777 0.000) 0.777 4.280 ( 0.000 -0.224 0.000) 0.224 4.554 ( 0.000 -0.063 0.000) 0.063 4.590 ( 0.000 3.296 0.000) 3.296 4.659 ( 0.000 0.324 0.000) 0.324 4.662 ( -0.000 0.502 0.000) 0.502 4.731 ( 0.000 -1.725 0.000) 1.725 4.746 ( 0.000 0.211 0.000) 0.211 4.750 ( 0.000 -0.586 0.000) 0.586 4.764 ( 0.000 0.045 0.000) 0.045 4.771 ( -0.000 0.731 0.000) 0.731 4.774 ( 0.000 0.752 0.000) 0.752 4.784 ( 0.000 1.383 0.000) 1.383 4.784 ( -0.000 0.682 0.000) 0.682 4.843 ( 0.000 -1.752 0.000) 1.752 4.853 ( 0.000 -1.045 0.000) 1.045 4.858 ( -0.000 -1.091 0.000) 1.091 4.862 ( 0.000 -0.909 0.000) 0.909 5.633 ( 0.000 0.332 0.000) 0.332 5.645 ( 0.000 1.432 0.000) 1.432 5.684 ( 0.000 -0.115 0.000) 0.115 5.684 ( -0.000 -0.103 0.000) 0.103 5.726 ( 0.000 -1.085 0.000) 1.085 5.733 ( 0.000 -0.390 0.000) 0.390 6.026 ( 0.000 0.026 0.000) 0.026 6.027 ( 0.000 0.162 0.000) 0.162 6.032 ( 0.000 -0.275 0.000) 0.275 6.036 ( 0.000 -0.360 0.000) 0.360 6.038 ( 0.000 0.094 0.000) 0.094 6.042 ( 0.000 -0.005 0.000) 0.005 6.075 ( 0.000 0.328 0.000) 0.328 6.077 ( 0.000 0.574 0.000) 0.574 6.079 ( 0.000 0.073 0.000) 0.073 6.085 ( 0.000 0.715 0.000) 0.715 6.100 ( 0.000 -0.045 0.000) 0.045 6.102 ( 0.000 0.067 0.000) 0.067 6.104 ( 0.000 -0.187 0.000) 0.187 6.107 ( 0.000 0.038 0.000) 0.038 6.120 ( 0.000 -0.853 0.000) 0.853 6.135 ( 0.000 0.026 0.000) 0.026 6.137 ( 0.000 -0.016 0.000) 0.016 6.151 ( 0.000 0.413 0.000) 0.413 8.286 ( 0.000 0.170 0.000) 0.170 8.287 ( 0.000 0.282 0.000) 0.282 8.294 ( 0.000 -0.051 0.000) 0.051 8.294 ( 0.000 0.002 0.000) 0.002 8.300 ( 0.000 -0.178 0.000) 0.178 8.302 ( 0.000 -0.012 0.000) 0.012 8.316 ( -0.163 -0.066 0.000) 0.176 8.316 ( 0.163 -0.066 0.000) 0.176======================= Grid point 14 (6/10) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 12Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.855 ( -0.000 -0.000 0.000) 0.000 0.869 ( 0.000 0.000 0.000) 0.000 0.869 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 1.079 ( -0.000 -0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.125 ( -0.000 -0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.246 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.325 ( -0.000 -0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.390 ( -0.000 -0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.554 ( -0.000 -0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.633 ( -0.000 -0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.445 ( -0.000 -0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.503 ( -0.000 -0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.582 ( -0.000 -0.000 0.000) 0.000 2.582 ( -0.000 -0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.900 ( -0.000 -0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.058 ( -0.000 -0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.226 ( 0.000 0.000 0.000) 0.000 3.231 ( -0.000 -0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.346 ( -0.000 -0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.148 ( -0.000 -0.000 0.000) 0.000 4.148 ( -0.000 -0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.250 ( -0.000 -0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.663 ( -1.566 -1.566 0.000) 2.215 4.663 ( -0.000 -0.000 0.000) 0.000 4.663 ( 1.566 1.566 0.000) 2.214 4.676 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.803 ( -0.000 -0.000 0.000) 0.000 4.806 ( -0.000 -0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.708 ( -0.000 -0.000 0.000) 0.000 5.728 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.032 ( -0.000 -0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.042 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.087 ( 0.000 0.000 0.000) 0.000 6.100 ( -0.000 -0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.102 ( -0.000 -0.000 0.000) 0.000 6.102 ( -0.000 -0.000 0.000) 0.000 6.103 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.137 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 8.289 ( 0.000 0.000 0.000) 0.000 8.293 ( -0.000 -0.000 0.000) 0.000 8.293 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.296 ( 0.000 0.000 0.000) 0.000 8.302 ( 0.000 0.000 0.000) 0.000 8.315 ( 0.000 0.000 0.000) 0.000 8.315 ( 0.000 0.000 0.000) 0.000======================= Grid point 31 (7/10) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 10Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.674 ( 10.446 10.446 10.446) 18.092 0.674 ( 10.446 10.446 10.446) 18.092 0.891 ( 3.566 3.566 3.566) 6.176 0.891 ( 3.566 3.566 3.566) 6.176 0.913 ( 11.915 11.915 11.915) 20.638 1.002 ( 5.378 5.378 5.378) 9.315 1.030 ( 3.409 3.409 3.409) 5.904 1.092 ( 3.114 3.114 3.114) 5.393 1.092 ( 3.114 3.114 3.114) 5.393 1.240 ( -0.268 -0.268 -0.268) 0.465 1.240 ( -0.268 -0.268 -0.268) 0.465 1.274 ( 0.143 0.143 0.143) 0.248 1.288 ( -0.429 -0.429 -0.429) 0.742 1.288 ( -0.429 -0.429 -0.429) 0.742 1.309 ( -0.647 -0.647 -0.647) 1.120 1.352 ( 1.470 1.470 1.470) 2.547 1.382 ( -0.290 -0.290 -0.290) 0.502 1.382 ( -0.290 -0.290 -0.290) 0.502 1.437 ( 1.081 1.081 1.081) 1.873 1.437 ( 1.081 1.081 1.081) 1.873 1.464 ( 0.548 0.548 0.548) 0.948 1.536 ( -2.346 -2.346 -2.346) 4.064 1.536 ( -2.346 -2.346 -2.346) 4.064 1.541 ( -1.502 -1.502 -1.502) 2.601 1.548 ( -2.994 -2.994 -2.994) 5.185 1.555 ( -1.711 -1.711 -1.711) 2.963 1.555 ( -1.711 -1.711 -1.711) 2.963 1.633 ( -1.537 -1.537 -1.537) 2.663 1.633 ( -1.537 -1.537 -1.537) 2.663 1.653 ( -1.512 -1.512 -1.512) 2.619 1.672 ( -1.758 -1.758 -1.758) 3.046 1.672 ( -1.758 -1.758 -1.758) 3.046 1.694 ( -1.676 -1.676 -1.676) 2.902 1.694 ( -1.676 -1.676 -1.676) 2.902 1.722 ( -0.233 -0.233 -0.233) 0.404 1.731 ( -1.750 -1.750 -1.750) 3.031 1.731 ( -1.750 -1.750 -1.750) 3.031 1.732 ( -0.928 -0.928 -0.928) 1.607 1.766 ( -2.246 -2.246 -2.246) 3.890 1.766 ( -2.246 -2.246 -2.246) 3.890 1.785 ( -1.514 -1.514 -1.514) 2.623 1.790 ( -0.197 -0.197 -0.197) 0.342 1.823 ( -1.022 -1.022 -1.022) 1.769 1.823 ( -1.022 -1.022 -1.022) 1.769 1.854 ( -0.975 -0.975 -0.975) 1.689 1.891 ( 0.219 0.219 0.219) 0.379 1.935 ( -0.998 -0.998 -0.998) 1.728 1.935 ( -0.998 -0.998 -0.998) 1.728 2.162 ( 0.271 0.271 0.271) 0.470 2.162 ( 0.271 0.271 0.271) 0.470 2.225 ( 0.811 0.811 0.811) 1.404 2.255 ( -0.734 -0.734 -0.734) 1.271 2.267 ( 1.805 1.805 1.805) 3.127 2.267 ( 1.805 1.805 1.805) 3.127 2.291 ( -0.205 -0.205 -0.205) 0.354 2.291 ( -0.205 -0.205 -0.205) 0.354 2.324 ( 0.368 0.368 0.368) 0.638 2.338 ( 0.845 0.845 0.845) 1.464 2.338 ( 0.845 0.845 0.845) 1.464 2.373 ( 0.698 0.698 0.698) 1.209 2.390 ( 0.249 0.249 0.249) 0.430 2.390 ( 0.249 0.249 0.249) 0.430 2.428 ( 1.136 1.136 1.136) 1.968 2.428 ( 1.136 1.136 1.136) 1.968 2.466 ( 1.058 1.058 1.058) 1.833 2.466 ( 1.058 1.058 1.058) 1.833 2.472 ( 0.961 0.961 0.961) 1.664 2.521 ( 0.319 0.319 0.319) 0.552 2.521 ( 0.319 0.319 0.319) 0.552 2.529 ( -1.333 -1.333 -1.333) 2.308 2.554 ( 1.375 1.375 1.375) 2.382 2.556 ( 0.027 0.027 0.027) 0.047 2.556 ( 0.027 0.027 0.027) 0.047 2.616 ( -0.754 -0.754 -0.754) 1.307 2.616 ( -0.754 -0.754 -0.754) 1.307 2.636 ( 0.152 0.152 0.152) 0.264 2.636 ( 0.152 0.152 0.152) 0.264 2.680 ( 0.967 0.967 0.967) 1.675 2.681 ( -0.034 -0.034 -0.034) 0.059 2.681 ( -0.034 -0.034 -0.034) 0.059 2.697 ( -0.757 -0.757 -0.757) 1.311 2.734 ( -0.257 -0.257 -0.257) 0.445 2.734 ( -0.257 -0.257 -0.257) 0.445 2.761 ( 1.545 1.545 1.545) 2.676 2.762 ( 0.380 0.380 0.380) 0.658 2.765 ( -0.592 -0.592 -0.592) 1.026 2.765 ( -0.592 -0.592 -0.592) 1.026 2.824 ( -0.914 -0.914 -0.914) 1.584 2.865 ( -1.316 -1.316 -1.316) 2.279 2.865 ( -1.316 -1.316 -1.316) 2.279 2.868 ( -0.950 -0.950 -0.950) 1.646 2.901 ( -0.954 -0.954 -0.954) 1.652 2.901 ( -0.954 -0.954 -0.954) 1.652 2.926 ( -1.486 -1.486 -1.486) 2.574 3.017 ( -0.031 -0.031 -0.031) 0.053 3.017 ( -0.031 -0.031 -0.031) 0.053 3.073 ( -0.179 -0.179 -0.179) 0.310 3.075 ( -0.535 -0.535 -0.535) 0.927 3.136 ( -0.168 -0.168 -0.168) 0.291 3.136 ( -0.168 -0.168 -0.168) 0.291 3.151 ( -0.728 -0.728 -0.728) 1.261 3.165 ( 1.130 1.130 1.130) 1.958 3.165 ( 1.130 1.130 1.130) 1.958 3.193 ( -2.009 -2.009 -2.009) 3.480 3.219 ( 0.121 0.121 0.121) 0.209 3.219 ( 0.121 0.121 0.121) 0.209 3.297 ( 0.321 0.321 0.321) 0.556 3.297 ( 0.321 0.321 0.321) 0.556 3.309 ( -0.431 -0.431 -0.431) 0.746 3.315 ( 1.058 1.058 1.058) 1.833 3.338 ( 0.530 0.530 0.530) 0.919 3.338 ( 0.530 0.530 0.530) 0.919 3.488 ( 2.264 2.264 2.264) 3.922 3.578 ( 0.277 0.277 0.277) 0.479 3.578 ( 0.277 0.277 0.277) 0.479 3.608 ( 0.634 0.634 0.634) 1.099 3.631 ( 0.095 0.095 0.095) 0.164 3.631 ( 0.095 0.095 0.095) 0.164 3.675 ( 0.442 0.442 0.442) 0.766 3.696 ( -0.152 -0.152 -0.152) 0.263 3.869 ( 0.673 0.673 0.673) 1.165 3.869 ( 0.673 0.673 0.673) 1.165 3.929 ( -1.026 -1.026 -1.026) 1.777 3.931 ( 0.020 0.020 0.020) 0.035 3.931 ( 0.020 0.020 0.020) 0.035 3.958 ( 0.487 0.487 0.487) 0.843 3.968 ( 0.528 0.528 0.528) 0.915 3.968 ( 0.528 0.528 0.528) 0.915 4.029 ( 0.427 0.427 0.427) 0.739 4.033 ( -0.948 -0.948 -0.948) 1.642 4.033 ( -0.948 -0.948 -0.948) 1.642 4.049 ( -0.519 -0.519 -0.519) 0.899 4.088 ( 0.154 0.154 0.154) 0.267 4.088 ( 0.154 0.154 0.154) 0.267 4.107 ( -3.186 -3.186 -3.186) 5.518 4.124 ( -0.555 -0.555 -0.555) 0.961 4.151 ( 0.167 0.167 0.167) 0.289 4.151 ( 0.167 0.167 0.167) 0.289 4.184 ( -0.132 -0.132 -0.132) 0.229 4.184 ( -0.132 -0.132 -0.132) 0.229 4.250 ( 0.118 0.118 0.118) 0.204 4.256 ( 0.424 0.424 0.424) 0.735 4.256 ( 0.424 0.424 0.424) 0.735 4.286 ( -1.295 -1.295 -1.295) 2.243 4.589 ( 1.217 1.217 1.217) 2.107 4.589 ( 1.217 1.217 1.217) 2.107 4.593 ( 1.223 1.223 1.223) 2.119 4.721 ( -0.038 -0.038 -0.038) 0.067 4.721 ( -0.038 -0.038 -0.038) 0.067 4.751 ( 0.492 0.492 0.492) 0.852 4.751 ( 0.492 0.492 0.492) 0.852 4.758 ( -0.839 -0.839 -0.839) 1.453 4.760 ( 0.296 0.296 0.296) 0.512 4.760 ( 0.296 0.296 0.296) 0.512 4.782 ( 0.020 0.020 0.020) 0.035 4.818 ( -0.145 -0.145 -0.145) 0.252 4.818 ( -0.145 -0.145 -0.145) 0.252 4.835 ( -0.823 -0.823 -0.823) 1.425 4.870 ( -1.146 -1.146 -1.146) 1.985 4.870 ( -1.146 -1.146 -1.146) 1.985 5.644 ( 0.584 0.584 0.584) 1.012 5.644 ( 0.584 0.584 0.584) 1.012 5.661 ( 0.328 0.328 0.328) 0.568 5.697 ( -0.068 -0.068 -0.068) 0.117 5.730 ( -0.699 -0.699 -0.699) 1.210 5.730 ( -0.699 -0.699 -0.699) 1.210 6.029 ( -0.014 -0.014 -0.014) 0.024 6.030 ( -0.050 -0.050 -0.050) 0.086 6.030 ( -0.050 -0.050 -0.050) 0.086 6.036 ( -0.032 -0.032 -0.032) 0.055 6.036 ( -0.032 -0.032 -0.032) 0.055 6.038 ( -0.184 -0.184 -0.184) 0.319 6.074 ( 0.442 0.442 0.442) 0.766 6.074 ( 0.442 0.442 0.442) 0.766 6.079 ( 0.533 0.533 0.533) 0.923 6.090 ( 0.004 0.004 0.004) 0.006 6.090 ( 0.004 0.004 0.004) 0.006 6.102 ( 0.265 0.265 0.265) 0.459 6.112 ( -0.148 -0.148 -0.148) 0.257 6.112 ( -0.148 -0.148 -0.148) 0.257 6.121 ( 0.111 0.111 0.111) 0.192 6.134 ( -0.097 -0.097 -0.097) 0.168 6.134 ( -0.097 -0.097 -0.097) 0.168 6.151 ( -0.340 -0.340 -0.340) 0.588 8.282 ( 0.318 0.318 0.318) 0.551 8.293 ( -0.009 -0.009 -0.009) 0.016 8.293 ( -0.009 -0.009 -0.009) 0.016 8.295 ( 0.029 0.029 0.029) 0.051 8.301 ( -0.062 -0.062 -0.062) 0.108 8.301 ( -0.062 -0.062 -0.062) 0.108 8.314 ( 0.014 0.014 0.014) 0.024 8.318 ( -0.130 -0.130 -0.130) 0.225======================= Grid point 32 (8/10) =======================q-point: (-0.50 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 16Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( -6.932 9.162 9.162) 14.694 0.818 ( 6.932 9.162 9.162) 14.694 0.882 ( -6.735 10.253 10.253) 15.988 0.882 ( 6.735 10.253 10.253) 15.988 1.081 ( -1.465 0.868 0.868) 1.911 1.081 ( 1.465 0.868 0.868) 1.911 1.146 ( -2.740 0.177 0.177) 2.751 1.146 ( 2.740 0.177 0.177) 2.751 1.218 ( -2.080 0.478 0.478) 2.187 1.218 ( 2.080 0.478 0.478) 2.187 1.252 ( -6.625 1.429 1.429) 6.926 1.252 ( 6.625 1.429 1.429) 6.926 1.266 ( -4.808 -0.151 -0.151) 4.813 1.266 ( 4.808 -0.151 -0.151) 4.813 1.344 ( -0.706 -0.122 -0.122) 0.727 1.344 ( 0.706 -0.122 -0.122) 0.727 1.365 ( -5.165 0.808 0.808) 5.290 1.365 ( 5.165 0.808 0.808) 5.290 1.425 ( -3.112 0.222 0.222) 3.128 1.425 ( 3.112 0.222 0.222) 3.128 1.468 ( -1.717 -0.686 -0.686) 1.972 1.468 ( 1.717 -0.686 -0.686) 1.972 1.515 ( -0.711 -0.410 -0.410) 0.917 1.515 ( 0.711 -0.410 -0.410) 0.917 1.533 ( -0.531 -1.248 -1.248) 1.843 1.533 ( 0.531 -1.248 -1.248) 1.843 1.588 ( -2.013 -0.941 -0.941) 2.413 1.588 ( 2.013 -0.941 -0.941) 2.413 1.608 ( -0.077 -0.322 -0.322) 0.462 1.608 ( 0.077 -0.322 -0.322) 0.462 1.634 ( -0.774 0.204 0.204) 0.826 1.634 ( 0.774 0.204 0.204) 0.826 1.666 ( -0.117 -1.698 -1.698) 2.405 1.666 ( 0.117 -1.698 -1.698) 2.405 1.706 ( -0.000 -1.337 -1.337) 1.891 1.706 ( 0.000 -1.337 -1.337) 1.891 1.730 ( -0.142 -1.962 -1.962) 2.778 1.730 ( 0.142 -1.962 -1.962) 2.778 1.744 ( -0.079 -1.506 -1.506) 2.131 1.744 ( 0.079 -1.506 -1.506) 2.131 1.792 ( -0.029 -0.588 -0.588) 0.832 1.792 ( 0.029 -0.588 -0.588) 0.832 1.801 ( -0.167 -1.824 -1.824) 2.585 1.801 ( 0.167 -1.824 -1.824) 2.585 1.876 ( -1.619 -1.464 -1.464) 2.628 1.876 ( 1.619 -1.464 -1.464) 2.628 1.914 ( -0.164 -0.708 -0.708) 1.015 1.914 ( 0.164 -0.708 -0.708) 1.015 2.166 ( -0.085 0.929 0.929) 1.316 2.166 ( 0.085 0.929 0.929) 1.316 2.238 ( -0.575 0.253 0.253) 0.677 2.238 ( 0.575 0.253 0.253) 0.677 2.279 ( -0.385 0.856 0.856) 1.271 2.279 ( 0.385 0.856 0.856) 1.271 2.306 ( -0.490 -0.543 -0.543) 0.912 2.306 ( 0.490 -0.543 -0.543) 0.912 2.336 ( -0.919 0.064 0.064) 0.923 2.336 ( 0.919 0.064 0.064) 0.923 2.361 ( -1.201 0.444 0.444) 1.355 2.361 ( 1.201 0.444 0.444) 1.355 2.404 ( -0.001 -0.477 -0.477) 0.675 2.404 ( 0.001 -0.477 -0.477) 0.675 2.437 ( -0.017 -0.931 -0.931) 1.316 2.437 ( 0.017 -0.931 -0.931) 1.316 2.478 ( -1.341 0.874 0.874) 1.824 2.478 ( 1.341 0.874 0.874) 1.824 2.512 ( -0.024 -0.409 -0.409) 0.579 2.512 ( 0.024 -0.409 -0.409) 0.579 2.522 ( -0.934 0.946 0.946) 1.632 2.522 ( 0.934 0.946 0.946) 1.632 2.551 ( -0.048 1.132 1.132) 1.602 2.551 ( 0.048 1.132 1.132) 1.602 2.582 ( -1.204 0.845 0.845) 1.696 2.582 ( 1.204 0.845 0.845) 1.696 2.601 ( -0.388 -0.033 -0.033) 0.391 2.601 ( 0.388 -0.033 -0.033) 0.391 2.666 ( -0.098 0.816 0.816) 1.159 2.666 ( 0.098 0.816 0.816) 1.159 2.692 ( -0.091 -0.650 -0.650) 0.924 2.692 ( 0.091 -0.650 -0.650) 0.924 2.720 ( -1.458 -0.716 -0.716) 1.775 2.720 ( 1.458 -0.716 -0.716) 1.775 2.740 ( -1.259 -0.557 -0.557) 1.485 2.740 ( 1.259 -0.557 -0.557) 1.485 2.758 ( -0.255 -0.473 -0.473) 0.716 2.758 ( 0.255 -0.473 -0.473) 0.716 2.807 ( -1.762 0.097 0.097) 1.767 2.807 ( 1.762 0.097 0.097) 1.767 2.845 ( -0.270 -0.741 -0.741) 1.083 2.845 ( 0.270 -0.741 -0.741) 1.083 2.872 ( -0.670 -0.252 -0.252) 0.759 2.872 ( 0.670 -0.252 -0.252) 0.759 2.904 ( -0.462 -1.054 -1.054) 1.560 2.904 ( 0.462 -1.054 -1.054) 1.560 3.013 ( -0.185 0.921 0.921) 1.315 3.013 ( 0.185 0.921 0.921) 1.315 3.072 ( -0.026 -0.215 -0.215) 0.306 3.072 ( 0.026 -0.215 -0.215) 0.306 3.129 ( -0.638 -0.632 -0.632) 1.098 3.129 ( 0.638 -0.632 -0.632) 1.098 3.145 ( -0.068 -0.384 -0.384) 0.547 3.145 ( 0.068 -0.384 -0.384) 0.547 3.199 ( -0.018 -0.065 -0.065) 0.094 3.199 ( 0.018 -0.065 -0.065) 0.094 3.216 ( -0.028 -1.001 -1.001) 1.416 3.216 ( 0.028 -1.001 -1.001) 1.416 3.289 ( -0.006 0.969 0.969) 1.370 3.289 ( 0.006 0.969 0.969) 1.370 3.328 ( -0.393 0.091 0.091) 0.414 3.328 ( 0.393 0.091 0.091) 0.414 3.339 ( -0.240 0.200 0.200) 0.371 3.339 ( 0.240 0.200 0.200) 0.371 3.540 ( -2.652 1.958 1.958) 3.834 3.540 ( 2.652 1.958 1.958) 3.834 3.610 ( -1.300 0.436 0.436) 1.439 3.610 ( 1.300 0.436 0.436) 1.439 3.632 ( -0.725 -0.056 -0.056) 0.729 3.632 ( 0.725 -0.056 -0.056) 0.729 3.683 ( -0.454 0.275 0.275) 0.598 3.683 ( 0.454 0.275 0.275) 0.598 3.887 ( -0.006 0.061 0.061) 0.086 3.887 ( 0.006 0.061 0.061) 0.086 3.907 ( -0.174 -0.204 -0.204) 0.337 3.907 ( 0.174 -0.204 -0.204) 0.337 3.956 ( -0.788 0.299 0.299) 0.894 3.956 ( 0.788 0.299 0.299) 0.894 3.975 ( -0.177 1.054 1.054) 1.502 3.975 ( 0.177 1.054 1.054) 1.502 4.019 ( -0.008 -0.657 -0.657) 0.929 4.019 ( 0.008 -0.657 -0.657) 0.929 4.054 ( -1.188 -1.005 -1.005) 1.852 4.054 ( 1.188 -1.005 -1.005) 1.852 4.065 ( -0.921 -0.736 -0.736) 1.390 4.065 ( 0.921 -0.736 -0.736) 1.390 4.110 ( -0.428 -0.771 -0.771) 1.171 4.110 ( 0.428 -0.771 -0.771) 1.171 4.144 ( -0.196 -1.403 -1.403) 1.994 4.144 ( 0.196 -1.403 -1.403) 1.994 4.190 ( -0.443 0.975 0.975) 1.448 4.190 ( 0.443 0.975 0.975) 1.448 4.253 ( -0.444 0.120 0.120) 0.475 4.253 ( 0.444 0.120 0.120) 0.475 4.266 ( -0.375 -0.095 -0.095) 0.399 4.266 ( 0.375 -0.095 -0.095) 0.399 4.592 ( -0.003 1.820 1.820) 2.574 4.592 ( 0.003 1.820 1.820) 2.574 4.666 ( -3.878 0.452 0.452) 3.930 4.666 ( 3.878 0.452 0.452) 3.930 4.741 ( -0.555 -0.585 -0.585) 0.997 4.741 ( 0.555 -0.585 -0.585) 0.997 4.756 ( -0.146 0.214 0.214) 0.336 4.756 ( 0.146 0.214 0.214) 0.336 4.774 ( -0.032 0.369 0.369) 0.523 4.774 ( 0.032 0.369 0.369) 0.523 4.785 ( -1.470 0.452 0.452) 1.603 4.785 ( 1.470 0.452 0.452) 1.603 4.836 ( -0.000 -1.095 -1.095) 1.549 4.836 ( 0.000 -1.095 -1.095) 1.549 4.847 ( -0.238 -1.134 -1.134) 1.622 4.847 ( 0.238 -1.134 -1.134) 1.622 5.648 ( -0.037 0.814 0.814) 1.152 5.648 ( 0.037 0.814 0.814) 1.152 5.684 ( -1.335 -0.027 -0.027) 1.336 5.684 ( 1.335 -0.027 -0.027) 1.336 5.720 ( -0.086 -0.791 -0.791) 1.122 5.720 ( 0.086 -0.791 -0.791) 1.122 6.028 ( -0.010 0.106 0.106) 0.150 6.028 ( 0.010 0.106 0.106) 0.150 6.034 ( -0.127 -0.100 -0.100) 0.190 6.034 ( 0.127 -0.100 -0.100) 0.190 6.037 ( -0.018 -0.125 -0.125) 0.178 6.037 ( 0.018 -0.125 -0.125) 0.178 6.081 ( -0.029 0.440 0.440) 0.622 6.081 ( 0.029 0.440 0.440) 0.622 6.086 ( -0.101 0.349 0.349) 0.503 6.086 ( 0.101 0.349 0.349) 0.503 6.100 ( -0.630 -0.008 -0.008) 0.630 6.100 ( 0.630 -0.008 -0.008) 0.630 6.109 ( -0.225 0.165 0.165) 0.324 6.109 ( 0.225 0.165 0.165) 0.324 6.125 ( -0.202 -0.154 -0.154) 0.297 6.125 ( 0.202 -0.154 -0.154) 0.297 6.142 ( -0.426 -0.318 -0.318) 0.620 6.142 ( 0.426 -0.318 -0.318) 0.620 8.289 ( -0.330 0.198 0.198) 0.433 8.289 ( 0.330 0.198 0.198) 0.433 8.294 ( -0.059 0.019 0.019) 0.065 8.294 ( 0.059 0.019 0.019) 0.065 8.300 ( -0.010 -0.089 -0.089) 0.126 8.300 ( 0.010 -0.089 -0.089) 0.126 8.315 ( -0.128 -0.079 -0.079) 0.170 8.315 ( 0.128 -0.079 -0.079) 0.170======================= Grid point 39 (9/10) =======================q-point: (-0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 12Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.964 ( -0.000 -0.000 8.574) 8.574 0.964 ( 0.000 0.000 8.574) 8.574 0.984 ( 0.000 0.000 10.689) 10.689 0.990 ( 0.000 0.000 9.997) 9.997 1.119 ( -0.000 -0.000 3.520) 3.520 1.124 ( 0.000 0.000 0.695) 0.695 1.124 ( 0.000 0.000 0.695) 0.695 1.147 ( -0.000 -0.000 2.195) 2.195 1.192 ( -0.000 -0.000 1.247) 1.247 1.192 ( 0.000 0.000 1.247) 1.247 1.238 ( 0.000 0.000 -2.037) 2.037 1.280 ( 0.000 0.000 -2.222) 2.222 1.306 ( 0.000 0.000 -1.421) 1.421 1.314 ( 0.000 0.000 -2.311) 2.311 1.314 ( 0.000 0.000 -2.311) 2.311 1.345 ( 0.000 0.000 -6.207) 6.207 1.379 ( 0.000 0.000 2.763) 2.763 1.384 ( -0.000 -0.000 -1.167) 1.167 1.384 ( 0.000 0.000 -1.167) 1.167 1.446 ( 0.000 0.000 -0.109) 0.109 1.467 ( 0.000 0.000 1.042) 1.042 1.467 ( 0.000 0.000 1.042) 1.042 1.485 ( 0.000 0.000 3.133) 3.133 1.500 ( -0.000 -0.000 -2.324) 2.324 1.526 ( 0.000 0.000 -2.344) 2.344 1.538 ( -0.000 -0.000 -0.308) 0.308 1.538 ( 0.000 0.000 -0.308) 0.308 1.583 ( 0.000 0.000 -2.641) 2.641 1.587 ( 0.000 0.000 5.467) 5.467 1.592 ( 0.000 0.000 -3.428) 3.428 1.643 ( 0.000 0.000 0.589) 0.589 1.643 ( 0.000 0.000 0.589) 0.589 1.657 ( 0.000 0.000 2.991) 2.991 1.658 ( -0.000 -0.000 -0.014) 0.014 1.658 ( 0.000 0.000 -0.014) 0.014 1.669 ( 0.000 0.000 2.932) 2.932 1.713 ( 0.000 0.000 -4.966) 4.966 1.730 ( 0.000 0.000 -1.727) 1.727 1.730 ( 0.000 0.000 -1.727) 1.727 1.737 ( 0.000 0.000 -0.775) 0.775 1.762 ( 0.000 0.000 -1.770) 1.770 1.780 ( 0.000 0.000 0.563) 0.563 1.780 ( 0.000 0.000 0.563) 0.563 1.816 ( 0.000 0.000 -1.119) 1.119 1.853 ( 0.000 0.000 -0.071) 0.071 1.869 ( -0.000 -0.000 -3.164) 3.164 1.869 ( 0.000 0.000 -3.164) 3.164 1.907 ( 0.000 0.000 -1.074) 1.074 2.179 ( 0.000 0.000 0.656) 0.656 2.185 ( 0.000 0.000 1.828) 1.828 2.237 ( 0.000 0.000 -0.682) 0.682 2.237 ( 0.000 0.000 -0.682) 0.682 2.277 ( 0.000 0.000 -2.135) 2.135 2.291 ( 0.000 0.000 -2.584) 2.584 2.312 ( 0.000 0.000 2.185) 2.185 2.313 ( 0.000 0.000 1.215) 1.215 2.313 ( 0.000 0.000 1.215) 1.215 2.358 ( 0.000 0.000 -0.743) 0.743 2.377 ( 0.000 0.000 -0.154) 0.154 2.377 ( 0.000 0.000 -0.154) 0.154 2.379 ( -0.000 -0.000 -0.857) 0.857 2.414 ( 0.000 0.000 -3.319) 3.319 2.417 ( -0.000 -0.000 -2.936) 2.936 2.417 ( 0.000 0.000 -2.936) 2.936 2.470 ( 0.000 0.000 0.898) 0.898 2.496 ( 0.000 0.000 -0.053) 0.053 2.513 ( -0.000 -0.000 0.927) 0.927 2.513 ( 0.000 0.000 0.927) 0.927 2.513 ( 0.000 0.000 -0.562) 0.562 2.539 ( 0.000 0.000 -0.281) 0.281 2.564 ( 0.000 0.000 2.016) 2.016 2.564 ( 0.000 0.000 2.016) 2.016 2.592 ( 0.000 0.000 3.530) 3.530 2.597 ( 0.000 0.000 -0.034) 0.034 2.622 ( 0.000 0.000 2.289) 2.289 2.622 ( 0.000 0.000 2.289) 2.289 2.634 ( -0.000 -0.000 2.065) 2.065 2.657 ( 0.000 0.000 3.418) 3.418 2.680 ( 0.000 0.000 -0.393) 0.393 2.712 ( -0.000 -0.000 -0.783) 0.783 2.712 ( 0.000 0.000 -1.323) 1.323 2.712 ( 0.000 0.000 -1.323) 1.323 2.737 ( 0.000 0.000 -0.442) 0.442 2.739 ( -0.000 -0.000 -2.506) 2.506 2.739 ( -0.000 -0.000 -2.506) 2.506 2.740 ( 0.000 0.000 -1.643) 1.643 2.816 ( 0.000 0.000 1.632) 1.632 2.816 ( 0.000 0.000 1.632) 1.632 2.831 ( 0.000 0.000 0.923) 0.923 2.844 ( 0.000 0.000 -2.942) 2.942 2.859 ( 0.000 0.000 0.362) 0.362 2.882 ( 0.000 0.000 -1.491) 1.491 2.882 ( 0.000 0.000 -1.491) 1.491 2.890 ( 0.000 0.000 -1.370) 1.370 3.036 ( 0.000 0.000 1.597) 1.597 3.055 ( 0.000 0.000 0.057) 0.057 3.064 ( -0.000 -0.000 0.942) 0.942 3.064 ( 0.000 0.000 0.942) 0.942 3.086 ( 0.000 0.000 -0.493) 0.493 3.086 ( 0.000 0.000 -0.493) 0.493 3.152 ( 0.000 0.000 -4.041) 4.041 3.166 ( 0.000 0.000 -4.520) 4.520 3.191 ( 0.000 0.000 0.647) 0.647 3.191 ( 0.000 0.000 0.647) 0.647 3.216 ( 0.000 0.000 -0.941) 0.941 3.216 ( 0.000 0.000 -0.941) 0.941 3.285 ( 0.000 0.000 2.712) 2.712 3.306 ( 0.000 0.000 1.545) 1.545 3.324 ( 0.000 0.000 1.083) 1.083 3.338 ( 0.000 0.000 0.514) 0.514 3.340 ( 0.000 0.000 -0.587) 0.587 3.340 ( 0.000 0.000 -0.587) 0.587 3.571 ( 0.000 0.000 2.661) 2.661 3.584 ( 0.000 0.000 2.279) 2.279 3.597 ( 0.000 0.000 1.756) 1.756 3.597 ( 0.000 0.000 1.756) 1.756 3.635 ( 0.000 0.000 0.069) 0.069 3.641 ( 0.000 0.000 -0.452) 0.452 3.687 ( 0.000 0.000 -0.250) 0.250 3.687 ( 0.000 0.000 -0.250) 0.250 3.889 ( 0.000 0.000 -0.575) 0.575 3.898 ( 0.000 0.000 -0.369) 0.369 3.912 ( 0.000 0.000 -0.164) 0.164 3.920 ( 0.000 0.000 -1.653) 1.653 3.920 ( 0.000 0.000 -1.653) 1.653 3.943 ( 0.000 0.000 -1.084) 1.084 3.985 ( 0.000 0.000 2.120) 2.120 3.985 ( 0.000 0.000 2.120) 2.120 4.000 ( 0.000 0.000 1.169) 1.169 4.050 ( 0.000 0.000 1.708) 1.708 4.050 ( 0.000 0.000 1.708) 1.708 4.053 ( -0.000 -0.000 -3.941) 3.941 4.062 ( 0.000 0.000 0.607) 0.607 4.062 ( 0.000 0.000 0.607) 0.607 4.072 ( 0.000 0.000 -2.216) 2.216 4.102 ( 0.000 0.000 -3.962) 3.962 4.124 ( 0.000 0.000 -2.530) 2.530 4.124 ( 0.000 0.000 -2.530) 2.530 4.199 ( 0.000 0.000 3.294) 3.294 4.208 ( 0.000 0.000 2.297) 2.297 4.257 ( 0.000 0.000 0.477) 0.477 4.257 ( -0.000 -0.000 -0.794) 0.794 4.257 ( 0.000 0.000 -0.794) 0.794 4.264 ( 0.000 0.000 0.218) 0.218 4.594 ( 0.000 0.000 3.722) 3.722 4.670 ( -0.000 -0.000 0.549) 0.549 4.671 ( -0.000 -0.000 0.616) 0.616 4.671 ( 0.000 0.000 0.616) 0.616 4.678 ( 0.000 0.000 0.166) 0.166 4.752 ( 0.000 0.000 -2.819) 2.819 4.761 ( 0.000 0.000 1.270) 1.270 4.761 ( 0.000 0.000 1.270) 1.270 4.774 ( 0.000 0.000 0.948) 0.948 4.797 ( 0.000 0.000 -0.374) 0.374 4.797 ( 0.000 0.000 -0.374) 0.374 4.800 ( -0.000 -0.000 -0.282) 0.282 4.803 ( -0.000 -0.000 -0.334) 0.334 4.818 ( 0.000 0.000 -0.826) 0.826 4.831 ( 0.000 0.000 -1.489) 1.489 4.831 ( 0.000 0.000 -1.489) 1.489 5.651 ( 0.000 0.000 1.352) 1.352 5.672 ( 0.000 0.000 0.446) 0.446 5.683 ( 0.000 0.000 0.047) 0.047 5.683 ( 0.000 0.000 0.047) 0.047 5.699 ( -0.000 -0.000 -0.747) 0.747 5.715 ( 0.000 0.000 -1.226) 1.226 6.027 ( 0.000 0.000 0.201) 0.201 6.031 ( 0.000 0.000 0.118) 0.118 6.031 ( 0.000 0.000 0.118) 0.118 6.032 ( -0.000 -0.000 -0.017) 0.017 6.035 ( 0.000 0.000 -0.237) 0.237 6.038 ( 0.000 0.000 -0.306) 0.306 6.085 ( 0.000 0.000 0.493) 0.493 6.085 ( 0.000 0.000 0.493) 0.493 6.095 ( 0.000 0.000 -0.231) 0.231 6.095 ( 0.000 0.000 -0.231) 0.231 6.095 ( -0.000 -0.000 0.804) 0.804 6.108 ( -0.000 -0.000 0.352) 0.352 6.108 ( 0.000 0.000 0.352) 0.352 6.109 ( 0.000 0.000 0.500) 0.500 6.112 ( 0.000 0.000 0.490) 0.490 6.131 ( 0.000 0.000 -0.572) 0.572 6.131 ( 0.000 0.000 -0.572) 0.572 6.141 ( 0.000 0.000 -1.077) 1.077 8.291 ( 0.000 0.000 0.196) 0.196 8.294 ( -0.000 -0.000 0.121) 0.121 8.294 ( 0.000 0.000 0.121) 0.121 8.295 ( 0.000 0.000 0.045) 0.045 8.296 ( 0.000 0.000 -0.009) 0.009 8.300 ( 0.000 0.000 -0.162) 0.162 8.314 ( 0.000 0.000 -0.100) 0.100 8.314 ( 0.000 0.000 -0.100) 0.100======================= Grid point 78 (10/10) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 6Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.132 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.180 ( -3.312 -3.312 -3.312) 5.736 1.180 ( -3.366 -3.366 -3.366) 5.831 1.180 ( -2.522 -2.522 -2.522) 4.368 1.180 ( 2.522 2.522 2.522) 4.368 1.180 ( 3.366 3.366 3.366) 5.831 1.180 ( 3.312 3.312 3.312) 5.736 1.220 ( -3.807 -3.807 -3.807) 6.594 1.220 ( -3.892 -3.892 -3.892) 6.741 1.220 ( -2.220 -2.220 -2.220) 3.845 1.220 ( 2.220 2.220 2.220) 3.845 1.220 ( 3.892 3.892 3.892) 6.741 1.220 ( 3.807 3.807 3.807) 6.594 1.419 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.472 ( -1.391 -1.391 -1.391) 2.410 1.472 ( -1.421 -1.421 -1.421) 2.461 1.472 ( -0.903 -0.903 -0.903) 1.565 1.472 ( 0.903 0.903 0.903) 1.565 1.472 ( 1.421 1.421 1.421) 2.461 1.472 ( 1.391 1.391 1.391) 2.410 1.539 ( -1.618 -1.618 -1.618) 2.803 1.539 ( -1.587 -1.587 -1.587) 2.748 1.539 ( -1.504 -1.504 -1.504) 2.605 1.539 ( 1.504 1.504 1.504) 2.605 1.539 ( 1.587 1.587 1.587) 2.748 1.539 ( 1.618 1.618 1.618) 2.803 1.649 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.701 ( -1.566 -1.566 -1.566) 2.713 1.701 ( -1.599 -1.599 -1.599) 2.770 1.701 ( -1.037 -1.037 -1.037) 1.796 1.701 ( 1.037 1.037 1.037) 1.796 1.701 ( 1.599 1.599 1.599) 2.770 1.701 ( 1.566 1.566 1.566) 2.713 1.797 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.826 ( -2.338 -2.338 -2.338) 4.050 1.826 ( -2.370 -2.370 -2.370) 4.105 1.826 ( -1.893 -1.893 -1.893) 3.279 1.826 ( 1.893 1.893 1.893) 3.279 1.826 ( 2.370 2.370 2.370) 4.105 1.826 ( 2.338 2.338 2.338) 4.050 2.228 ( -1.584 -1.584 -1.584) 2.744 2.228 ( -1.607 -1.607 -1.607) 2.784 2.228 ( -0.391 -0.391 -0.391) 0.678 2.228 ( 0.391 0.391 0.391) 0.678 2.228 ( 1.607 1.607 1.607) 2.784 2.228 ( 1.584 1.584 1.584) 2.744 2.359 ( -0.881 -0.881 -0.881) 1.526 2.359 ( -0.894 -0.894 -0.894) 1.548 2.359 ( -0.699 -0.699 -0.699) 1.211 2.359 ( 0.699 0.699 0.699) 1.211 2.359 ( 0.894 0.894 0.894) 1.548 2.359 ( 0.881 0.881 0.881) 1.526 2.364 ( -0.000 -0.000 -0.000) 0.000 2.364 ( -0.000 -0.000 -0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.502 ( -0.800 -0.800 -0.800) 1.386 2.502 ( -0.801 -0.801 -0.801) 1.387 2.502 ( -0.007 -0.007 -0.007) 0.012 2.502 ( 0.007 0.007 0.007) 0.012 2.502 ( 0.801 0.801 0.801) 1.387 2.502 ( 0.800 0.800 0.800) 1.386 2.645 ( -1.454 -1.454 -1.454) 2.519 2.645 ( -1.362 -1.362 -1.362) 2.360 2.645 ( -1.241 -1.241 -1.241) 2.149 2.645 ( 1.241 1.241 1.241) 2.149 2.645 ( 1.362 1.362 1.362) 2.360 2.645 ( 1.454 1.454 1.454) 2.519 2.655 ( -0.000 -0.000 -0.000) 0.000 2.655 ( -0.000 -0.000 -0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.710 ( -0.803 -0.803 -0.803) 1.390 2.710 ( -0.814 -0.814 -0.814) 1.410 2.710 ( -0.200 -0.200 -0.200) 0.346 2.710 ( 0.200 0.200 0.200) 0.346 2.710 ( 0.814 0.814 0.814) 1.410 2.710 ( 0.803 0.803 0.803) 1.390 2.848 ( -0.905 -0.905 -0.905) 1.568 2.848 ( -0.924 -0.924 -0.924) 1.600 2.848 ( -0.612 -0.612 -0.612) 1.061 2.848 ( 0.612 0.612 0.612) 1.061 2.848 ( 0.924 0.924 0.924) 1.600 2.848 ( 0.905 0.905 0.905) 1.568 2.850 ( -0.000 -0.000 -0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.083 ( -1.609 -1.609 -1.609) 2.786 3.083 ( -1.615 -1.615 -1.615) 2.798 3.083 ( -0.108 -0.108 -0.108) 0.188 3.083 ( 0.108 0.108 0.108) 0.188 3.083 ( 1.615 1.615 1.615) 2.798 3.083 ( 1.609 1.609 1.609) 2.786 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.330 ( -0.610 -0.610 -0.610) 1.057 3.330 ( -0.444 -0.444 -0.444) 0.768 3.330 ( -0.394 -0.394 -0.394) 0.682 3.330 ( 0.394 0.394 0.394) 0.682 3.330 ( 0.444 0.444 0.444) 0.768 3.330 ( 0.610 0.610 0.610) 1.057 3.623 ( -1.010 -1.010 -1.010) 1.750 3.623 ( -0.542 -0.542 -0.542) 0.939 3.623 ( -0.520 -0.520 -0.520) 0.900 3.623 ( 0.520 0.520 0.520) 0.900 3.623 ( 0.542 0.542 0.542) 0.939 3.623 ( 1.010 1.010 1.010) 1.750 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.899 ( -0.780 -0.780 -0.780) 1.351 3.899 ( -0.703 -0.703 -0.703) 1.218 3.899 ( -0.630 -0.630 -0.630) 1.092 3.899 ( 0.630 0.630 0.630) 1.092 3.899 ( 0.703 0.703 0.703) 1.218 3.899 ( 0.780 0.780 0.780) 1.351 4.036 ( -1.162 -1.162 -1.162) 2.013 4.036 ( -0.788 -0.788 -0.788) 1.365 4.036 ( -0.707 -0.707 -0.707) 1.225 4.036 ( 0.707 0.707 0.707) 1.225 4.036 ( 0.788 0.788 0.788) 1.365 4.036 ( 1.162 1.162 1.162) 2.013 4.069 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.070 ( -0.000 -0.000 -0.000) 0.000 4.070 ( -0.000 -0.000 -0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.248 ( -0.847 -0.847 -0.847) 1.467 4.248 ( -0.851 -0.851 -0.851) 1.474 4.248 ( -0.066 -0.066 -0.066) 0.115 4.248 ( 0.066 0.066 0.066) 0.115 4.248 ( 0.851 0.851 0.851) 1.474 4.248 ( 0.847 0.847 0.847) 1.467 4.679 ( -1.465 -1.465 -1.465) 2.537 4.679 ( -1.464 -1.464 -1.464) 2.535 4.679 ( -1.453 -1.453 -1.453) 2.517 4.679 ( 1.453 1.453 1.453) 2.517 4.679 ( 1.464 1.464 1.464) 2.535 4.679 ( 1.465 1.465 1.465) 2.537 4.792 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.797 ( -0.420 -0.420 -0.420) 0.727 4.797 ( -0.420 -0.420 -0.420) 0.728 4.797 ( -0.409 -0.409 -0.409) 0.709 4.797 ( 0.409 0.409 0.409) 0.709 4.797 ( 0.420 0.420 0.420) 0.728 4.797 ( 0.420 0.420 0.420) 0.727 5.684 ( -0.683 -0.683 -0.683) 1.183 5.684 ( -0.698 -0.698 -0.698) 1.209 5.684 ( -0.429 -0.429 -0.429) 0.744 5.684 ( 0.429 0.429 0.429) 0.744 5.684 ( 0.698 0.698 0.698) 1.209 5.684 ( 0.683 0.683 0.683) 1.183 6.032 ( -0.088 -0.088 -0.088) 0.152 6.032 ( -0.088 -0.088 -0.088) 0.153 6.032 ( -0.079 -0.079 -0.079) 0.137 6.032 ( 0.079 0.079 0.079) 0.137 6.032 ( 0.088 0.088 0.088) 0.153 6.032 ( 0.088 0.088 0.088) 0.152 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.116 ( -0.441 -0.441 -0.441) 0.763 6.116 ( -0.438 -0.438 -0.438) 0.758 6.116 ( -0.425 -0.425 -0.425) 0.736 6.116 ( 0.425 0.425 0.425) 0.736 6.116 ( 0.438 0.438 0.438) 0.758 6.116 ( 0.441 0.441 0.441) 0.763 6.119 ( 0.000 0.000 0.000) 0.000 6.119 ( 0.000 0.000 0.000) 0.000 8.296 ( -0.086 -0.086 -0.086) 0.149 8.296 ( -0.087 -0.087 -0.087) 0.150 8.296 ( -0.079 -0.079 -0.079) 0.137 8.296 ( 0.079 0.079 0.079) 0.137 8.296 ( 0.087 0.087 0.087) 0.150 8.296 ( 0.086 0.086 0.086) 0.149 8.313 ( 0.000 0.000 0.000) 0.000 8.313 ( 0.000 0.000 0.000) 0.000=================== 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 3/12288 10.0 54.773 54.773 54.773 -0.000 -0.000 0.000 3/12288 20.0 9.572 9.572 9.572 -0.000 -0.000 0.000 3/12288 30.0 3.915 3.915 3.915 -0.000 -0.000 0.000 3/12288 40.0 2.305 2.305 2.305 -0.000 -0.000 0.000 3/12288 50.0 1.614 1.614 1.614 -0.000 -0.000 0.000 3/12288 60.0 1.242 1.242 1.242 -0.000 -0.000 0.000 3/12288 70.0 1.011 1.011 1.011 -0.000 -0.000 0.000 3/12288 80.0 0.855 0.855 0.855 -0.000 -0.000 0.000 3/12288 90.0 0.742 0.742 0.742 -0.000 -0.000 0.000 3/12288 100.0 0.656 0.656 0.656 -0.000 -0.000 0.000 3/12288 110.0 0.589 0.589 0.589 -0.000 -0.000 0.000 3/12288 120.0 0.534 0.534 0.534 -0.000 -0.000 0.000 3/12288 130.0 0.490 0.490 0.490 -0.000 -0.000 0.000 3/12288 140.0 0.452 0.452 0.452 -0.000 -0.000 0.000 3/12288 150.0 0.420 0.420 0.420 -0.000 -0.000 0.000 3/12288 160.0 0.392 0.392 0.392 -0.000 -0.000 0.000 3/12288 170.0 0.367 0.367 0.367 -0.000 -0.000 0.000 3/12288 180.0 0.346 0.346 0.346 -0.000 -0.000 0.000 3/12288 190.0 0.327 0.327 0.327 -0.000 -0.000 0.000 3/12288 200.0 0.310 0.310 0.310 -0.000 -0.000 0.000 3/12288 210.0 0.295 0.295 0.295 -0.000 -0.000 0.000 3/12288 220.0 0.281 0.281 0.281 -0.000 -0.000 0.000 3/12288 230.0 0.268 0.268 0.268 -0.000 -0.000 0.000 3/12288 240.0 0.257 0.257 0.257 -0.000 -0.000 0.000 3/12288 250.0 0.246 0.246 0.246 -0.000 -0.000 0.000 3/12288 260.0 0.237 0.237 0.237 -0.000 -0.000 0.000 3/12288 270.0 0.228 0.228 0.228 -0.000 -0.000 0.000 3/12288 280.0 0.220 0.220 0.220 -0.000 -0.000 0.000 3/12288 290.0 0.212 0.212 0.212 -0.000 -0.000 0.000 3/12288 300.0 0.205 0.205 0.205 -0.000 -0.000 0.000 3/12288 310.0 0.198 0.198 0.198 -0.000 -0.000 0.000 3/12288 320.0 0.192 0.192 0.192 -0.000 -0.000 0.000 3/12288 330.0 0.186 0.186 0.186 -0.000 -0.000 0.000 3/12288 340.0 0.180 0.180 0.180 -0.000 -0.000 0.000 3/12288 350.0 0.175 0.175 0.175 -0.000 -0.000 0.000 3/12288 360.0 0.170 0.170 0.170 -0.000 -0.000 0.000 3/12288 370.0 0.166 0.166 0.166 -0.000 -0.000 0.000 3/12288 380.0 0.161 0.161 0.161 -0.000 -0.000 0.000 3/12288 390.0 0.157 0.157 0.157 -0.000 -0.000 0.000 3/12288 400.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/12288 410.0 0.149 0.149 0.149 -0.000 -0.000 0.000 3/12288 420.0 0.146 0.146 0.146 -0.000 -0.000 0.000 3/12288 430.0 0.142 0.142 0.142 -0.000 -0.000 0.000 3/12288 440.0 0.139 0.139 0.139 -0.000 -0.000 0.000 3/12288 450.0 0.136 0.136 0.136 -0.000 -0.000 0.000 3/12288 460.0 0.133 0.133 0.133 -0.000 -0.000 0.000 3/12288 470.0 0.130 0.130 0.130 -0.000 -0.000 0.000 3/12288 480.0 0.127 0.127 0.127 -0.000 -0.000 0.000 3/12288 490.0 0.125 0.125 0.125 -0.000 -0.000 0.000 3/12288 500.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/12288 510.0 0.120 0.120 0.120 -0.000 -0.000 0.000 3/12288 520.0 0.118 0.118 0.118 -0.000 -0.000 0.000 3/12288 530.0 0.115 0.115 0.115 -0.000 -0.000 0.000 3/12288 540.0 0.113 0.113 0.113 -0.000 -0.000 0.000 3/12288 550.0 0.111 0.111 0.111 -0.000 -0.000 0.000 3/12288 560.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/12288 570.0 0.107 0.107 0.107 -0.000 -0.000 0.000 3/12288 580.0 0.105 0.105 0.105 -0.000 -0.000 0.000 3/12288 590.0 0.104 0.104 0.104 -0.000 -0.000 0.000 3/12288 600.0 0.102 0.102 0.102 -0.000 -0.000 0.000 3/12288 610.0 0.100 0.100 0.100 -0.000 -0.000 0.000 3/12288 620.0 0.099 0.099 0.099 -0.000 -0.000 0.000 3/12288 630.0 0.097 0.097 0.097 -0.000 -0.000 0.000 3/12288 640.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/12288 650.0 0.094 0.094 0.094 -0.000 -0.000 0.000 3/12288 660.0 0.093 0.093 0.093 -0.000 -0.000 0.000 3/12288 670.0 0.091 0.091 0.091 -0.000 -0.000 0.000 3/12288 680.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/12288 690.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/12288 700.0 0.087 0.087 0.087 -0.000 -0.000 0.000 3/12288 710.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/12288 720.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/12288 730.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/12288 740.0 0.083 0.083 0.083 -0.000 -0.000 0.000 3/12288 750.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/12288 760.0 0.080 0.080 0.080 -0.000 -0.000 0.000 3/12288 770.0 0.079 0.079 0.079 -0.000 -0.000 0.000 3/12288 780.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/12288 790.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/12288 800.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/12288 810.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/12288 820.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/12288 830.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/12288 840.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/12288 850.0 0.072 0.072 0.072 -0.000 -0.000 0.000 3/12288 860.0 0.071 0.071 0.071 -0.000 -0.000 0.000 3/12288 870.0 0.070 0.070 0.070 -0.000 -0.000 0.000 3/12288 880.0 0.069 0.069 0.069 -0.000 -0.000 0.000 3/12288 890.0 0.069 0.069 0.069 -0.000 -0.000 0.000 3/12288 900.0 0.068 0.068 0.068 -0.000 -0.000 0.000 3/12288 910.0 0.067 0.067 0.067 -0.000 -0.000 0.000 3/12288 920.0 0.066 0.066 0.066 -0.000 -0.000 0.000 3/12288 930.0 0.066 0.066 0.066 -0.000 -0.000 0.000 3/12288 940.0 0.065 0.065 0.065 -0.000 -0.000 0.000 3/12288 950.0 0.064 0.064 0.064 -0.000 -0.000 0.000 3/12288 960.0 0.064 0.064 0.064 -0.000 -0.000 0.000 3/12288 970.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/12288 980.0 0.062 0.062 0.062 -0.000 -0.000 0.000 3/12288 990.0 0.062 0.062 0.062 -0.000 -0.000 0.000 3/12288 1000.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/12288Thermal conductivity related properties were written into "kappa-m444.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 19:07:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|